A0A3Q0KGX1_SCHMA Loading...

PHD-type domain-containing protein

AlphaFold DB , UniProt , Accession A0A3Q0KGX1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 747 aa.

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(Predicted Aligned Error values between residue pairs)
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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M44.8Very low44.6Very low228 Ų228145.3 Ų145.3100%1.12378%0.782SS**  081.20-58.4176.9-172.800105.5
2N41.3Very low44.3Very low137 Ų137138.7 Ų138.773%0.73377%0.774SS**  cis60.2124.447.5-58.153000110.1
3E46.9Very low44.1Very low160 Ų160147.1 Ų147.175%0.74879%0.786SS**  cis-145.71415.4-104.8149.811300108.4
4S42.8Very low44Very low104 Ų104146.6 Ų146.673%0.72778%0.784SS**  76.8139.978.5-55.50000115.4
5S52.9Low43.7Very low109 Ų109145.7 Ų145.776%0.76279%0.786SS**  trans77.7144.2173.1-670000118.9
6N47.3Very low43.3Very low111 Ų111141.6 Ų141.659%0.59479%0.789SS**  cis-172.1130.4-27.3-121.1-56.5000110
7R45.2Very low43.1Very low211 Ų211143.9 Ų143.980%0.79680%0.798SS**  trans60.1157152.6-61163.4-163-151.7-3.7116.6
8N42.4Very low42.7Very low148 Ų148144.8 Ų144.879%0.79180%0.801SS**  cis-164.7157.7-12.3-104.54.8000105.7
9S41.2Very low42.6Very low100 Ų100141.8 Ų141.870%0.69979%0.791SS**  cis-165-161.7-9.2-1700000108.2
10L41.8Very low42.2Very low150 Ų150142.5 Ų142.579%0.78579%0.793SS**  trans63.995.8172.1-95.768.9000118.4
11V44Very low42Very low140 Ų140140.7 Ų140.785%0.84880%0.796SS**  36.5122.8120.8-176.30000117.2
12G41.4Very low41.6Very low66 Ų66138.4 Ų138.468%0.6879%0.785SS**  cis105.1131.627.800000110.2
13R41.7Very low41.4Very low248 Ų248143.7 Ų143.794%0.93680%0.795SS**  cis-141.415025.1-74.9173.9160.9149.9-7114.5
14N41.7Very low41Very low141 Ų141142.9 Ų142.975%0.75480%0.796SS**  trans-34124.1154.2-67.511.1000114.3
15T40.5Very low40.5Very low133 Ų133142.8 Ų142.882%0.81680%0.795SS**  89.6126.886.669.60000115.1
16G37.5Very low39.6Very low80 Ų80145.9 Ų145.983%0.82580%0.802SS**  trans-166.277.7170.800000110.1N18G16-N18 PolarHBondContact O-N 3.48Å
17L39.7Very low39Very low180 Ų180151.4 Ų151.494%0.94282%0.815SS**  trans-74.1122.5-177.5-70.2167.9000111
18N36.1Very low38.6Very low161 Ų161147.9 Ų147.986%0.86182%0.816SS**  trans-149.3144.5143.5-154.5-6.8000109.5G16G16-N18 PolarHBondContact O-N 3.48Å
19S40.6Very low38.2Very low88 Ų88148.2 Ų148.262%0.61582%0.818SS**  trans-116.3141.8-159.253.40000114
20N34.5Very low38Very low155 Ų155148.6 Ų148.683%0.82982%0.82SS**  trans54.491.8151.3-58.1-9.5000117.5
21A37.1Very low37.7Very low104 Ų104146.3 Ų146.386%0.8682%0.817SS**  trans-119.386.315600000109.7
22M36.1Very low37.5Very low181 Ų181145.4 Ų145.489%0.89281%0.814SS**  trans-72.4137.8161.1-65.5-173-173.400108.6
23R38.6Very low37.1Very low247 Ų247148 Ų14893%0.93282%0.82SS**  trans-145.7135166.4-104.4-176.9177.6162.71.2110
24D37.1Very low36.8Very low143 Ų143140.8 Ų140.877%0.76581%0.814SS**  trans-80.1137.3-160.5-66.1-89.2000115.9L26D24-L26 PolarHBondContact O-N 3.12Å
25S33.5Very low36.6Very low103 Ų103140.4 Ų140.472%0.7282%0.816SS**  30.481.7123.4-49.40000117.6R27S25-R27 PolarHBondContact O-N 3.3Å; S25-R27 VanDerWaalsContact O-N 3.12Å
26L34.4Very low36.3Very low173 Ų173140.4 Ų140.491%0.90682%0.816SS**  trans-69.1104.8159.3-77.2173.5000109.8D24 V28D24-L26 PolarHBondContact O-N 3.12Å; L26-V28 PolarHBondContact O-N 3.33Å
27R34.6Very low36.1Very low227 Ų227142.9 Ų142.986%0.85782%0.815SS**  trans-67.6117.9173.4-64.9-177.7-179-173.10.2110.1S25S25-R27 PolarHBondContact O-N 3.3Å; S25-R27 VanDerWaalsContact O-N 3.12Å
28V37Very low36Very low137 Ų137138.7 Ų138.783%0.8381%0.806SS**  trans-79120.5157.41780000107.2L26 S30L26-V28 PolarHBondContact O-N 3.33Å; V28-S30 PolarHBondContact O-N 3.11Å; V28-S30 VanDerWaalsContact O-N 3.11Å
29L33.1Very low36Very low156 Ų156136.9 Ų136.982%0.81780%0.802SS**  trans-76.296.1-179.1-74.8165.6000110.7
30S36.7Very low35.8Very low107 Ų107141 Ų14175%0.74882%0.816SS**  trans-85.9104.4160.147.70000109.2V28 P32V28-S30 PolarHBondContact O-N 3.11Å; V28-S30 VanDerWaalsContact O-N 3.11Å; S30-P32 WeakPolarHBondContact O-CD 3.37Å
31S35.2Very low35.9Very low103 Ų103139 Ų13972%0.7281%0.81SS**  trans-69.7122.7175.9-62.80000111.8C33S31-C33 PolarHBondContact O-N 3.38Å
32P40.6Very low35.9Very low121 Ų121142.3 Ų142.379%0.78681%0.812SS**  trans-86.5104.6164.932.9-26.9000109S30 A34S30-P32 WeakPolarHBondContact O-CD 3.37Å; P32-A34 VanDerWaalsContact C-N 3.28Å; P32-A34 PolarHBondContact O-N 3.4Å
33C33.3Very low36Very low121 Ų121141.2 Ų141.282%0.81881%0.805SS**  trans-72.985.8168.4-71.20000109.6S31 V35S31-C33 PolarHBondContact O-N 3.38Å; C33-V35 PolarHBondContact O-N 3.49Å
34A35.1Very low35.9Very low96 Ų96137.5 Ų137.579%0.79380%0.803SS**  trans-68.7123.1169.900000109.7P32P32-A34 VanDerWaalsContact C-N 3.28Å; P32-A34 PolarHBondContact O-N 3.4Å
35V36.7Very low35.8Very low132 Ų132141.1 Ų141.180%0.881%0.806SS**  trans-119.6113.8166.9-1790000108.1C33 T37C33-V35 PolarHBondContact O-N 3.49Å; V35-T37 PolarHBondContact O-N 3.5Å
36T34.4Very low36Very low134 Ų134141.7 Ų141.782%0.82281%0.811SS**  trans-34.8118-176.4-48.20000115.4
37T34.2Very low36.2Very low132 Ų132140 Ų14081%0.8180%0.802SS**  trans-82.6112.4158.1-460000108.4V35 T39V35-T37 PolarHBondContact O-N 3.5Å; T37-T39 PolarHBondContact O-N 2.93Å
38A37.1Very low36.2Very low91 Ų91139.3 Ų139.375%0.75280%0.801SS**  trans-73.3123.8172.900000109.8
39T35.7Very low36.3Very low124 Ų124137.8 Ų137.876%0.76179%0.794SS**  trans-75.2137.5176500000111T37T37-T39 PolarHBondContact O-N 2.93Å
40N36.4Very low36.6Very low173 Ų173136.4 Ų136.493%0.92580%0.795SS**  trans-135.8135.9147.6-114.1-26.9000109.5
41V37.1Very low36.5Very low114 Ų114139 Ų13969%0.69180%0.8SS**  trans-103.6131.6-173.8175.30000108.6
42L36.8Very low36.5Very low174 Ų174140.1 Ų140.191%0.91180%0.803SS**  trans-145.1125.3147.3-146.473.9000109.8
43E37.7Very low36.4Very low158 Ų158140 Ų14074%0.73881%0.805SS**  trans-80.3143.6177-63.5172.488.500110.6
44N37.3Very low36.3Very low169 Ų169141.7 Ų141.790%0.90481%0.806SS**  trans-154.3147.2133.3-116-44000112.4
45R35.4Very low36.5Very low218 Ų218146.2 Ų146.282%0.82381%0.81SS**  trans-103.4134.8-171.2-70.2162.8143-171.6-5111.9
46S37.3Very low36.3Very low116 Ų116142.8 Ų142.881%0.81180%0.801SS**  trans-170.483144.843.40000115.3
47N37.9Very low36.3Very low136 Ų136146 Ų14673%0.72780%0.804SS**  trans39116.7131-70.4-3.5000123.3
48Y35.7Very low36.2Very low213 Ų213145.9 Ų145.984%0.83580%0.798SS**  trans67.1163.8137.1-74.5-94.5000119.4
49P39.6Very low36Very low106 Ų106151.7 Ų151.769%0.68880%0.802SS**  -128.9170.9-65.436.1-18.6000112.8
50P37.7Very low36Very low127 Ų127149.9 Ų149.983%0.82579%0.794SS**  trans-78.9156.1178.333.3-36.3000113.2
51N35.8Very low35.8Very low161 Ų161149.3 Ų149.386%0.86179%0.786SS**  trans-143155.2164.4-159.11.3000111.2
52T34.6Very low35.8Very low127 Ų127150.8 Ų150.878%0.77979%0.79SS**  trans-114.7138.2-167.654.20000113
53S39Very low35.7Very low119 Ų119145.8 Ų145.883%0.83278%0.78SS**  trans-154.9127.3153.653.10000111.9
54N30.9Very low35.7Very low156 Ų156148.3 Ų148.383%0.83479%0.79SS**  trans-75.8141161.2-72.4-44.4000108.7
55H40.2Very low35.6Very low190 Ų190147.6 Ų147.688%0.8879%0.786SS**  trans-162.4132.4137.2-105.3-75.1000108.3
56G31.7Very low35.6Very low60 Ų60147 Ų14762%0.61979%0.789SS**  trans-117.3159.9164.800000109.6
57F34.4Very low35.5Very low201 Ų201147 Ų14788%0.88279%0.787SS**  trans-160.7164.1141.4-109.5-71.3000110.8
58L32Very low35.4Very low130 Ų130148.3 Ų148.368%0.68179%0.792SS**  trans-63.3155.5-174.7-53.5161.9000112.6
59Y33.5Very low35.4Very low214 Ų214142.7 Ų142.784%0.83978%0.783SS**  -171.8177.4100.1-112.1-84.7000113.8
60S34.9Very low35.2Very low85 Ų85144.2 Ų144.259%0.59479%0.791SS**  trans-85.7152.5-150.8-480000118.5
61E33.4Very low34.8Very low162 Ų162147.4 Ų147.476%0.75779%0.792SS**  75147.6127.4-86.3-176-170.400125
62N36.2Very low34.6Very low144 Ų144145.4 Ų145.477%0.7779%0.791SS**  trans67122.3150.2-60.5-30.5000120.8
63G35.1Very low34.4Very low69 Ų69146.2 Ų146.271%0.71179%0.791SS**  trans152.584.9144.600000119.5
64F37.4Very low34.1Very low212 Ų212146.9 Ų146.993%0.9379%0.794SS**  trans58.3140.6146.9-76.9-90.2000122.9
65N34.5Very low34Very low154 Ų154144.1 Ų144.182%0.82479%0.786SS**  trans-76.2140.9173.2-59.2-81000113
66K35.1Very low33.9Very low205 Ų205142 Ų14289%0.89179%0.787SS**  -163140129.9-109.4164-175.4177.80111.3
67P36.2Very low34.1Very low117 Ų117145.8 Ų145.876%0.7679%0.793SS**  trans-92.1153.7-17936.3-34.4000112.4
68I36.3Very low34.1Very low163 Ų163141.6 Ų141.684%0.83679%0.788SS**  trans-150121159.2-109154000111.6
69S34.1Very low34.3Very low94 Ų94141 Ų14166%0.65779%0.793SS**  trans43.6135.7140.4-46.60000124.8
70T35.7Very low34.2Very low138 Ų138139.3 Ų139.385%0.84779%0.791SS**  trans79.6131.3135.540.70000121.7
71F29.1Very low34.5Very low195 Ų195140.5 Ų140.586%0.85580%0.796SS**  trans-73.4162.7171.3-62.1-100.1000112.3
72S33.1Very low34.4Very low119 Ų119138.8 Ų138.883%0.83279%0.792SS**  trans-137.7126.2151.1-730000108.8
73N30.5Very low34.4Very low144 Ų144140.6 Ų140.677%0.7780%0.801SS**  trans-80154.6172.7-75.6-7.4000110.1
74C31.3Very low34.1Very low133 Ų133142.3 Ų142.390%0.89980%0.798SS**  trans-131.7110.2163-630000108.6
75S30.1Very low34Very low97 Ų97139.4 Ų139.468%0.67880%0.797SS**  trans-88154.7172.6-55.80000110.8
76V37.2Very low33.9Very low147 Ų147136.6 Ų136.689%0.89179%0.79SS**  trans-141.2146.3155.8-76.60000108.7
77D35.5Very low34Very low139 Ų139134.2 Ų134.274%0.74378%0.784SS**  trans-117.3169.7-153.9-80-73.8000115.6
78S35.3Very low34.1Very low112 Ų112135.6 Ų135.678%0.78378%0.78SS**  trans73.8151.1157.974.90000117.8
79C35.6Very low34Very low117 Ų117135.8 Ų135.879%0.79178%0.777SS**  cis-14817819.3-146.90000115
80F31.8Very low34.1Very low179 Ų179138.4 Ų138.479%0.78578%0.784SS**  trans-85.1-177.3-171.6-82.3-92.5000113.9
81P40.7Very low34Very low110 Ų110138.6 Ų138.671%0.71478%0.779SS**  cis-140.416413.842.5-23.3000120.4
82D31.7Very low34.4Very low126 Ų126135.4 Ų135.467%0.67478%0.775SS**  trans28.8134139.4-48.9-28.9000123.9
83L35.2Very low34.5Very low182 Ų182135 Ų13595%0.95377%0.768SS**  -154.7144.2119.9-110.5174.2000110.9
84T30.3Very low34.9Very low106 Ų106134.5 Ų134.565%0.6577%0.765SS**  trans-122.8137.3-161.8-49.50000113.2
85V35.6Very low34.9Very low150 Ų150138.4 Ų138.491%0.90976%0.763SS**  trans-141.2134.9153.9-175.80000108.9
86S32.3Very low35.4Very low96 Ų96139 Ų13967%0.67177%0.767SS**  trans-122.5158.1-178.2-560000111.3
87M37.2Very low35.2Very low155 Ų155140.4 Ų140.476%0.76476%0.764SS**  trans-151.5124.3147.1-151.1103.3-172.200111.1
88E38Very low35Very low145 Ų145138.9 Ų138.968%0.67876%0.763SS**  trans32.8115.5150.8-66.5155.1176.500119.7
89Q33.2Very low34.9Very low167 Ų167141.3 Ų141.378%0.7876%0.761SS**  cis78.8115.447.7-64.8-170.3-8.900116.8
90N37.1Very low35Very low149 Ų149141.7 Ų141.780%0.79777%0.765SS**  -176.8112.9129.8-93-59000106.4
91L33.2Very low35Very low143 Ų143139.3 Ų139.375%0.74977%0.77SS**  58.4133.888.5-83.581.2000113
92V38.1Very low34.9Very low127 Ų127137.8 Ų137.877%0.7777%0.774SS**  cis-137.5165.132.6177.60000113
93T34.1Very low35.1Very low110 Ų110137.6 Ų137.668%0.67578%0.782SS**  trans-49.7173.8166.414.40000115.6
94D39.3Very low35.6Very low135 Ų135134.8 Ų134.872%0.72278%0.778SS**  cis-157.5-179.542.2-136.7-39.7000116.6
95Y31.4Very low36.9Very low214 Ų214135.3 Ų135.384%0.83978%0.783SS**  trans-62167.6176.9-77.6-115.8000112.8
96S40.1Very low37.7Very low111 Ų111133.8 Ų133.878%0.77678%0.776SS**  cis-164.9-179.640.559.90000115.5
97Q33.6Very low38.8Very low176 Ų176135 Ų13582%0.82278%0.782SS**  trans-55.9163.7168.7-74.4165.4-62.200112.6
98C31.3Very low39.3Very low106 Ų106133.4 Ų133.472%0.71678%0.783SS**  cis-162.5178.940.265.40000116.1
99H33.6Very low39.3Very low163 Ų163130.8 Ų130.876%0.75579%0.787SS**  trans-16.9137.7174.9-46.4-76.9000121
100S38.3Very low40.1Very low125 Ų125131 Ų13187%0.87479%0.792SS**  -173166.6109.4-82.70000114
101C30.7Very low40.4Very low130 Ų130129.3 Ų129.388%0.87879%0.792SS**  trans-78.2156.5-173.454.30000115.2
102G38.3Very low41.1Very low77 Ų77128 Ų12879%0.79479%0.792SS**  trans-176.674.5173.800000114.3
103S37.3Very low41.3Very low123 Ų123128.3 Ų128.386%0.8679%0.794SS**  trans-106.9127177.1-55.90000111.5
104S44.2Very low41.5Very low123 Ų123127.8 Ų127.886%0.8679%0.794SS**  trans-125.4117.1179.4-65.70000111.4
105P58Low41.6Very low117 Ų117127 Ų12776%0.7680%0.8SS**PPolyproline II helixtrans-90.5164.7177.236.1-34.7000113
106P51.7Low42Very low117 Ų117122.4 Ų122.476%0.7680%0.799SS**PPolyproline II helixtrans-74.3156.6172.831.9-35.8000112.8
107P57.3Low42.3Very low121 Ų121122.5 Ų122.579%0.78680%0.797SS**PPolyproline II helixtrans-76154.2-176.731.1-35.9000113.9
108P46Very low42.6Very low122 Ų122120.1 Ų120.179%0.79280%0.795SS**PPolyproline II helixtrans-90.5162.5-172.536.6-37.1000114.5
109A39.3Very low42.9Very low91 Ų91124.3 Ų124.375%0.75280%0.803SS**PPolyproline II helixtrans-86156.3167.300000112.1
110L49.6Very low43.1Very low172 Ų172119.6 Ų119.690%0.90180%0.799SS**  trans-119151.3170-67.2176.7000110.5
111S42.5Very low42.9Very low112 Ų112119.3 Ų119.378%0.78380%0.797SS**  trans-136.6-168.3-169.5-40.50000110.4
112P48.6Very low43.1Very low116 Ų116120 Ų12075%0.75379%0.792SS**  -121.6169.5-128.231.3-9.1000116.4
113V42.7Very low43Very low133 Ų133121.5 Ų121.581%0.80678%0.782SS**  trans-147.5131.1162.5134.80000106.3
114S37.5Very low43.1Very low99 Ų99122.8 Ų122.869%0.69277%0.774SS**  cis92.288.129.1-58.30000115.2
115S41.6Very low42.7Very low120 Ų120123.4 Ų123.484%0.83977%0.768SS**  trans-157.6151.1156.2-79.70000109.2
116S40.8Very low41.8Very low117 Ų117124.8 Ų124.882%0.81877%0.769SS**  trans-129.3-159.7-162.3-45.50000112.6
117P45.5Very low41.5Very low113 Ų113127.3 Ų127.373%0.73477%0.77SS**  trans-118.5-176.5-131.236-15.6000114.9
118T40.4Very low40.9Very low126 Ų126126.6 Ų126.677%0.77377%0.766SS**  trans179.8152.413025.70000114.7
119H37.3Very low40.8Very low193 Ų193125.8 Ų125.889%0.89476%0.763SS**  trans24.6146.1153.8-69.9-80.6000125
120G36.7Very low41.1Very low65 Ų65126.7 Ų126.767%0.6776%0.764SS**  trans127.760.4154.800000115.9
121S35.1Very low41Very low119 Ų119124.1 Ų124.183%0.83276%0.758SS**  57.7119.193.974.40000118.2
122N35.5Very low41Very low145 Ų145124.1 Ų124.178%0.77576%0.757SS**  trans106.1132.1139-132.510.5000121.3
123N34.6Very low41.2Very low108 Ų108124.3 Ų124.358%0.57876%0.759SS**  trans71.5106.5151.7-73.5-24.3000125.3
124Q41.1Very low41.7Very low149 Ų149123.9 Ų123.970%0.69676%0.759SS**  79135.6117.9-66.417439.600122.6
125N34.3Very low41.9Very low136 Ų136126.5 Ų126.573%0.72776%0.763SS**  trans66.5141157.9-69.9-7.9000117.7
126N40.2Very low42.3Very low147 Ų147128.6 Ų128.679%0.78676%0.764SS**  cis-134.4166.111.3-82.3-58.4000113.4
127Q44.3Very low42.3Very low169 Ų169129.1 Ų129.179%0.7976%0.761SS**  trans-92164.2164.7-87.6-79.4-37.800111.2
128P44.6Very low42.2Very low107 Ų107127.7 Ų127.770%0.69576%0.759SS**  -147.7142.2102.636.7-20.3000117
129S44.2Very low42.2Very low104 Ų104129.9 Ų129.973%0.72776%0.761SS**  46.3144.9125.5-53.10000120.9
130S45.4Very low42.3Very low110 Ų110128.7 Ų128.777%0.76976%0.759SS**  cis177.4-170.83.948.90000107.6
131P48Very low42.4Very low119 Ų119137.1 Ų137.177%0.77377%0.771SS**  cis-126.2-163.8-14.439-20.3000113.2
132S42Very low42.4Very low111 Ų111134.5 Ų134.578%0.77676%0.762SS**  trans-131.9157.5172.6-710000112
133P53Low42.8Very low121 Ų121133.2 Ų133.279%0.78676%0.762SS**PPolyproline II helixtrans-75.6160.2-179.431.6-35.9000113.5
134P52.6Low42.9Very low123 Ų123133.1 Ų133.180%0.79977%0.769SS**PPolyproline II helixtrans-85.6154-163.533.5-37.1000115.5
135I42.1Very low42.7Very low155 Ų155130.6 Ų130.680%0.79577%0.768SS**PPolyproline II helixtrans-99137.1163.9-68.1175.6000108.5V137I135-V137 HydrophobicContact CG2-CG2 4.03Å
136I51.4Low42.8Very low164 Ų164131.4 Ų131.484%0.84177%0.771SS**PPolyproline II helixtrans-98.6116.3172.7-60.9173.1000109.1
137V40.6Very low42.6Very low128 Ų128129.3 Ų129.378%0.77677%0.768SS**  trans-138.5129.1165.4173.30000108.3I135I135-V137 HydrophobicContact CG2-CG2 4.03Å
138A43Very low42.4Very low83 Ų83125.3 Ų125.369%0.68676%0.758SS**  trans-141.5112.4164.700000106.5
139E40.4Very low42.1Very low172 Ų172128.1 Ų128.180%0.80476%0.762SS**  64.196.5100.3-66.5-171.7161.300112.5
140I38.7Very low41.8Very low167 Ų167128.5 Ų128.586%0.85677%0.765SS**  67.285.662.9-51.1171.9000113.2
141R38.7Very low41.5Very low243 Ų243128 Ų12892%0.91777%0.767SS**  trans-154.4129.9148.4-14982.4-176.8-165.91.6110.4
142G36.2Very low41.3Very low64 Ų64127.1 Ų127.166%0.6676%0.764SS**  trans-93.2-156.5160.800000110.7
143P42.8Very low41.2Very low118 Ų118128.7 Ų128.777%0.76676%0.759SS**  cis-139.1-161.48.838.3-16.4000114.3
144S38.3Very low40.6Very low105 Ų105130.7 Ų130.773%0.73476%0.755SS**  trans77155.7157.5-55.60000118.5
145S35.8Very low40Very low96 Ų96130.4 Ų130.467%0.67176%0.756SS**  cis-174.6169.1-22.8-91.60000109.6
146I37.5Very low39.9Very low154 Ų154128.6 Ų128.679%0.7976%0.757SS**  trans69.1105.2157.9-68.7155.1000115.2
147S34.8Very low39.4Very low102 Ų102129.6 Ų129.671%0.71376%0.758SS**  66.5157.996.390.40000115.6
148S39.3Very low39.7Very low85 Ų85128.2 Ų128.259%0.59475%0.751SS**  cis-164.6164.321-9.20000112.7
149H40Very low39.4Very low167 Ų167136.1 Ų136.177%0.77376%0.764SS**  trans56.7119144.5-62.5-43.5000121.2
150S37.8Very low39.2Very low112 Ų112131.8 Ų131.878%0.78377%0.765SS**  87.1148.893.6-610000113
151A38.9Very low38.9Very low99 Ų99128 Ų12882%0.81876%0.759SS**  cis-149.2-176.1-9.500000105.8
152S42.6Very low39Very low100 Ų100126.1 Ų126.170%0.69976%0.758SS**  cis177.2-176.617.6-173.10000107.1
153E41Very low39.1Very low145 Ų145131.1 Ų131.168%0.67876%0.761SS**  trans75.3137.4157.2-50.9-139128.200120.1
154K40.8Very low38.9Very low163 Ų163132.3 Ų132.371%0.70976%0.758SS**  cis-167.4163.7-24.7-124.1167.5-164.6162.10111.2
155S39.8Very low38.7Very low116 Ų116132.6 Ų132.681%0.81175%0.751SS**  trans69.8147.6167.177.70000118
156S40.5Very low38.7Very low117 Ų117135.6 Ų135.682%0.81876%0.755SS**  cis-156.3171-20.546.40000111.8
157H39.6Very low38.9Very low186 Ų186136.1 Ų136.186%0.86175%0.754SS**  trans-117.1-175.7-164-91.2-34.8000111.5
158P47.3Very low39Very low98 Ų98135 Ų13564%0.63675%0.75SS**  cis-143.9-175.7-36.138.9-20.5000115.3
159R36.3Very low39Very low250 Ų250135.6 Ų135.694%0.94376%0.755SS**  trans51.8129.2141.1-80.1174.2174.1-123.70.5122.3
160G36.1Very low39Very low80 Ų80136.1 Ų136.183%0.82576%0.758SS**  trans-167131.3147.700000110.6
161A33.7Very low39.1Very low89 Ų89137.6 Ų137.674%0.73676%0.755SS**  trans-151.9111.3-172.700000114.7
162F39.4Very low39Very low203 Ų203139.9 Ų139.989%0.8975%0.753SS**  trans-158.8165.6165.1-71.3-77.2000108.8
163K39.5Very low38.8Very low168 Ų168140 Ų14073%0.7375%0.754SS**  cis-178.8154.3-36.5-171.9176.4176.1-175.60107.5
164M38Very low38.9Very low143 Ų143142.5 Ų142.570%0.70476%0.762SS**  trans77.5125.7157.7-91.7157.77100122.8
165N34.4Very low38.9Very low111 Ų111140.3 Ų140.359%0.59477%0.765SS**  trans57.5125.6131.9-68.612.4000121.7
166Q36.5Very low39.2Very low160 Ų160140 Ų14075%0.74876%0.76SS**  84.3157.954.4-75-167.929.900114.5
167H40Very low39.1Very low164 Ų164142 Ų14276%0.75976%0.762SS**  trans82.4144.9178.3-60-80.8000116.7
168A38.4Very low39.2Very low78 Ų78137.7 Ų137.765%0.64575%0.752SS**  cis-159.4143.5-14.400000114.7
169S38.6Very low38.8Very low99 Ų99138.1 Ų138.169%0.69276%0.758SS**  32.7132.7128.8-44.20000123.6
170Q40.2Very low38.6Very low178 Ų178132.2 Ų132.283%0.83275%0.753SS**  -161.1121.2123-101.7146.810000108.7
171I39.5Very low38.7Very low143 Ų143134.6 Ų134.673%0.73375%0.754SS**  76.3122.975.5-71.3170.3000110.1
172L37.1Very low38.7Very low147 Ų147141.5 Ų141.577%0.7776%0.761SS**  -167.5144.156-171.547.2000115.1
173S37.3Very low38.5Very low102 Ų102139.6 Ų139.671%0.71376%0.759SS**  trans60.7158.1149.566.90000123
174K43.3Very low38.3Very low197 Ų197135.5 Ų135.586%0.85776%0.756SS**  cis-167.8173.2-43.8-114.9-168.4175.2-179.70108.6
175P41.8Very low38.1Very low117 Ų117133.5 Ų133.576%0.7676%0.756SS**  -131.7-136.3-127.848.1-26.1000114.2
176P46.3Very low38.1Very low111 Ų111135.4 Ų135.472%0.72177%0.766SS**  trans-125.2-172.1-142.335.2-10000115.4
177N38.2Very low38Very low159 Ų159134.9 Ų134.985%0.8577%0.765SS**  trans172.9158.8153.9-92.3-18.5000109.5
178S41.1Very low37.9Very low94 Ų94137 Ų13766%0.65777%0.773SS**  cis-165.6176.1-14.454.60000111.2
179S39.9Very low37.9Very low108 Ų108139.8 Ų139.876%0.75577%0.774SS**  trans63.6119150.748.30000122.4
180C30.6Very low37.7Very low125 Ų125139.9 Ų139.985%0.84578%0.775SS**  trans-90.2179.8152.8-46.90000110.1
181P39Very low37.6Very low130 Ų130137.3 Ų137.384%0.84478%0.777SS**  -151.6-163.682.341.7-21.1000116.5
182R32.8Very low37.5Very low235 Ų235136.1 Ų136.189%0.88778%0.781SS**  trans-87.2165.9-170-45.7160.7-177.4168.6-2.1113.4
183I35.7Very low37.5Very low163 Ų163135.1 Ų135.184%0.83679%0.786SS**  176.9134.2111.4-91.8164.4000114.4
184A35.4Very low37.5Very low81 Ų81135.8 Ų135.867%0.66979%0.791SS**  trans28.7144.2152.300000126.9
185S33.5Very low37.2Very low102 Ų102131.6 Ų131.671%0.71379%0.786SS**  trans47.6136.8138.855.70000121.1
186D35.1Very low37Very low151 Ų151131.2 Ų131.281%0.80779%0.787SS**  -155.5-176.356.3-125.6-43.6000116.6
187M35.3Very low36.6Very low148 Ų148131.6 Ų131.673%0.72979%0.792SS**  trans-87.5162.6-174.2-45.8-173.480.800114.7
188F36.8Very low36.6Very low210 Ų210128.4 Ų128.492%0.92178%0.782SS**  trans-165.2156.4130.1-104.7-64.6000115
189M38.6Very low36.3Very low136 Ų136129.8 Ų129.867%0.6779%0.786SS**  trans-67.2140.4-160.9-68.4-82.897.700119.8
190S34.9Very low36.2Very low100 Ų100129.4 Ų129.470%0.69978%0.784SS**  52.1129.9119.8-45.90000123.7
191S38.5Very low36.6Very low125 Ų125128.8 Ų128.887%0.87478%0.781SS**  -160.6160.7124.630.30000110.6
192S35.5Very low36.4Very low118 Ų118128.2 Ų128.283%0.82578%0.78SS**  trans-153.1149.7-158.955.50000114.6
193S38.2Very low36.6Very low125 Ų125122.4 Ų122.487%0.87478%0.776SS**  trans-146.8151163.356.80000110.7
194S36.9Very low36.4Very low116 Ų116121.8 Ų121.881%0.81177%0.773SS**  trans-159.9140.2-155.356.70000116.3
195S37.5Very low36.5Very low109 Ų109126 Ų12676%0.76278%0.783SS**  trans-166.8122.3155.239.50000108.3
196S37.5Very low36.5Very low110 Ų110126.8 Ų126.877%0.76978%0.779SS**  69.3125.156.976.70000113.1
197S37.6Very low36.3Very low118 Ų118127.6 Ų127.683%0.82578%0.778SS**  cis-159.9-172.32.159.90000109.2
198S38.3Very low36.2Very low93 Ų93124.6 Ų124.665%0.6578%0.777SS**  cis-159.9171.113.761.30000113.9
199T35.4Very low35.9Very low122 Ų122121.4 Ų121.475%0.74877%0.769SS**  trans22.3140.7141.4600000122.1
200S37.4Very low35.7Very low100 Ų100124.2 Ų124.270%0.69978%0.78SS**  cis-145.9136.417.8-68.50000111
201S37.9Very low35.5Very low112 Ų112124.4 Ų124.478%0.78379%0.788SS**  58.5137.292.9-41.60000115.3
202S35.8Very low35.4Very low118 Ų118122.4 Ų122.483%0.82578%0.779SS**  cis-173.5170.3-6.747.90000107
203S36.5Very low35.3Very low114 Ų114122 Ų12280%0.79777%0.768SS**  cis-150.5-1791854.70000111.5
204I32.9Very low35Very low150 Ų150117.3 Ų117.377%0.76974%0.739SS**  trans-118.6149.1-174.3-55.5160.7000109.8
205L37.5Very low34.9Very low170 Ų170116.5 Ų116.589%0.8973%0.725SS**  trans-152156142.2-109.1175.8000111.4
206N32.3Very low35Very low118 Ų118116.2 Ų116.263%0.63172%0.721SS**  trans-82.3-172.8-176.4-59.8-11.7000111
207E31Very low34.8Very low167 Ų167117.9 Ų117.978%0.7872%0.72SS**  cis-164.7176.420.7-152.8144.7103.300113.9
208A33.5Very low34.9Very low85 Ų85119.9 Ų119.970%0.70272%0.72SS**  trans68.9109.2154.600000121.2
209N31Very low35Very low144 Ų144123.7 Ų123.777%0.7773%0.728SS**  trans-25.7151151-53.4-64000117.9
210H33.9Very low34.9Very low194 Ų194127 Ų12790%0.89873%0.732SS**  -179.2164.8113.1-87.2-56.2000111.2
211A30.5Very low35Very low104 Ų104129.8 Ų129.886%0.8674%0.737SS**  trans-146.4136.4-170.900000115.1
212A36.2Very low34.6Very low84 Ų84129.5 Ų129.569%0.69474%0.735SS**  trans-174.3170.3171.400000109
213N33.1Very low34.6Very low108 Ų108130.6 Ų130.658%0.57873%0.73SS**  cis149.883.17.3-12.9-3.5000113.8S601 T602 T603N213-S601 PolarHBondContact ND2-O 3.43Å; N213-T602 CarbonylContact C-O 3.56Å; N213-T602 WeakPolarHBondContact CA-O 3.25Å; N213-T602 WeakPolarHBondContact CB-O 3.48Å; N213-T602 VanDerWaalsContact OD1-C 3.24Å; N213-T602 PolarHBondContact OD1-O 3.46Å; N213-T602 VanDerWaalsContact OD1-O 3.07Å; N213-T603 CarbonylContact C-O 3.25Å; N213-T603 VanDerWaalsContact C-O 3.23Å; N213-T603 PolarHBondContact N-O 2.94Å
214G32.4Very low34.4Very low27 Ų27131.4 Ų131.428%0.27873%0.73SS.*  trans142135178.500000119T602 T603 T604G214-T602 PolarHBondContact N-O 3.21Å; G214-T603 PolarHBondContact N-O 2.99Å; G214-T603 CarbonylContact O-C 3.46Å; G214-T603 VanDerWaalsContact O-CA 3.28Å; G214-T603 WeakPolarHBondContact O-CA 3.23Å; G214-T603 VanDerWaalsContact O-CB 3.23Å; G214-T603 WeakPolarHBondContact O-CB 3.06Å; G214-T603 PolarHBondContact O-N 3.24Å; G214-T604 PolarHBondContact O-OG1 3.41Å
215L35.1Very low34.6Very low99 Ų99131.8 Ų131.852%0.51873%0.733SS.*  trans-158.1144.7167.3-119.9-168.8000111.5T602 T603L215-T602 HydrophobicContact CD1-CG2 4.23Å; L215-T603 HydrophobicContact CG-CG2 4.11Å
216P39.5Very low34.4Very low103 Ų103127 Ų12767%0.66972%0.724SS**  trans-109.9137.2154.135.1-26.4000110.6
217I33.3Very low34.2Very low146 Ų146126.8 Ų126.875%0.74973%0.732SS**  cis81106.243.6-59.1176.1000113.9
218L39.5Very low34.7Very low159 Ų159125 Ų12583%0.83274%0.735SS**  trans-166.688156.4-102.1161.5000105
219E41.2Very low34.8Very low174 Ų174130.6 Ų130.681%0.81374%0.744SS**  84.7155.386.6-72.9-136.9115.400114.5
220K33.5Very low34.9Very low190 Ų190135.1 Ų135.183%0.82675%0.75SS**  trans-96.6140.3-158.3-62.5171.3-179.3169.90113.2
221I37.6Very low35.1Very low159 Ų159131.9 Ų131.982%0.81575%0.746SS**  trans-131.8114.8148.5-49.7178.6000108.3I223I221-I223 HydrophobicContact CG2-CG1 4.39Å
222S29.6Very low35.2Very low106 Ų106134.1 Ų134.174%0.74175%0.749SS**  trans-96126.7173-62.60000109.9
223I36.1Very low35.1Very low141 Ų141133.1 Ų133.172%0.72375%0.746SS**  trans-114.9106.5169.5-59.5-179000108.2I221 L225I221-I223 HydrophobicContact CG2-CG1 4.39Å; I223-L225 HydrophobicContact CG2-CD1 4.46Å; I223-L225 HydrophobicContact CG2-CG 4.21Å
224V33.3Very low35.2Very low131 Ų131136.2 Ų136.279%0.79476%0.757SS**  trans-85.2119.5172.5174.60000108.6
225L36.6Very low35.1Very low159 Ų159141 Ų14183%0.83278%0.777SS**  trans-125.3100.6165.6-73.1175.3000108.6I223I223-L225 HydrophobicContact CG2-CD1 4.46Å; I223-L225 HydrophobicContact CG2-CG 4.21Å
226G34.2Very low34.9Very low68 Ų68141.5 Ų141.570%0.70179%0.788SS**PPolyproline II helixtrans-80.2141.2-179.300000112.8
227S28.1Very low34.7Very low115 Ų115144.8 Ų144.880%0.80480%0.799SS**PPolyproline II helixtrans-75.9127.5177.7-46.80000112.2
228P39.5Very low34.5Very low129 Ų129145.2 Ų145.284%0.83880%0.801SS**PPolyproline II helixtrans-71.9129.4167.9-16.631.8000111.2
229K37.2Very low34.2Very low203 Ų203149.1 Ų149.188%0.88381%0.805SS**PPolyproline II helixtrans-74.4146.6173.9-63.9176178.9177.60110.7
230R32.4Very low33.8Very low238 Ų238144.4 Ų144.490%0.89880%0.796SS**PPolyproline II helixtrans-82.9135.1158.6-66.3-177.8-177.91730.1109.4
231P38.6Very low33.9Very low126 Ų126141.9 Ų141.982%0.81879%0.791SS**PPolyproline II helixtrans-81.7160.5155.934.1-31.3000110.8
232V31.4Very low33.6Very low151 Ų151141.2 Ų141.292%0.91579%0.789SS**  trans-122.3146171.7172.80000106.9
233G34.2Very low34.1Very low63 Ų63143 Ų14365%0.64980%0.796SS**  trans154.4114.5162.700000117.3
234E35.1Very low34.1Very low173 Ų173144 Ų14481%0.80880%0.803SS**  74.1112.2126.8-63.1-165.3160.400122.7
235N31.8Very low34.5Very low128 Ų128143.5 Ų143.568%0.68481%0.805SS**  79105.3122.1-56.6-18000121
236S30.6Very low34.7Very low109 Ų109141.6 Ų141.676%0.76280%0.802SS**  52121.3124.8-52.50000121.1
237I34.4Very low35Very low172 Ų172145.3 Ų145.388%0.88281%0.805SS**  -173148.9114.3-97156.4000112.7
238I29.3Very low35.6Very low156 Ų156148.1 Ų148.180%0.880%0.803SS**  trans-70.4134.9179.1-62.3148.3000112.8
239R32.6Very low35.6Very low240 Ų240148 Ų14891%0.90680%0.795SS**  -164.6158.5124-131.9169.5-179.8139.32.4114
240A33Very low35.7Very low76 Ų76145.6 Ų145.663%0.62879%0.787SS**  trans-120.2-166.7-177.200000111.7
241N35.4Very low36.2Very low137 Ų137141.8 Ų141.873%0.73378%0.784SS**  trans99114.1177.2-53.2-4.5000112.5
242N32.9Very low36.3Very low145 Ų145139.7 Ų139.778%0.77578%0.778SS**  cis83.7111.846.7-66.711.6000113.3
243T40.1Very low36.6Very low143 Ų143143.4 Ų143.488%0.87778%0.776SS**  trans-154.4106.514645.90000109.1
244D35.7Very low36.6Very low163 Ų163148 Ų14887%0.87278%0.784SS**  trans-92.8168.8164.4-85.4-54.7000110.6
245S42Very low36.5Very low120 Ų120145.1 Ų145.184%0.83978%0.781SS**  trans-148.6150159-79.20000111.6
246P40.4Very low36.6Very low119 Ų119148.2 Ų148.277%0.77379%0.788SS**  trans-124.7179.9-141.941.9-29.4000114.2
247L39.6Very low36.6Very low146 Ų146151.6 Ų151.676%0.76480%0.797SS**  trans-167.2127.3146.3-101172.2000111.6
248K40.6Very low36.7Very low174 Ų174148.6 Ų148.676%0.75779%0.786SS**  trans27.9146.2137-58-175.2-174.6178.20120.7
249N40.2Very low36.9Very low126 Ų126148.6 Ų148.667%0.67479%0.787SS**  cis-163.5154.72.7-119.837.8000111
250E40.5Very low37Very low152 Ų152144.1 Ų144.171%0.7178%0.776SS**  trans42.4130.6152.1-44-45.183.900124.5
251D41.7Very low37.1Very low158 Ų158147.4 Ų147.485%0.84578%0.784SS**  107.4149.7126.2-116-35.7000123.2
252A41.6Very low37.1Very low83 Ų83148 Ų14869%0.68678%0.781SS**  trans69.289.9166.200000122.1
253R36.1Very low37Very low228 Ų228147.6 Ų147.686%0.8678%0.778SS**  trans70.4113.4136.5-67.8-173.9171.6-158.2-2.6123
254L35.7Very low36.6Very low160 Ų160149.8 Ų149.884%0.83878%0.778SS**  trans78.9155.3134-64.8172.9000118.7
255P33.1Very low36.6Very low113 Ų113147.3 Ų147.373%0.73477%0.771SS**  -110.3156.9-128.139.9-37.7000117.8
256K33.6Very low36.4Very low193 Ų193147.2 Ų147.284%0.83977%0.77SS**  trans-0.8117.5159-69.4-178174.1-1790117.6
257L31.1Very low36Very low179 Ų179149.4 Ų149.494%0.93778%0.775SS**  trans-75134.3145-67.9171.6000109.5
258V35Very low35.8Very low110 Ų110147.9 Ų147.967%0.66778%0.777SS**  trans-118.2126.7163.4174.70000106.3E260V258-E260 PolarHBondContact O-N 3.42Å
259L34.3Very low35.4Very low155 Ų155149.1 Ų149.181%0.81278%0.782SS**  trans-96.682-177.7-173.665.1000110.2
260E35Very low35.4Very low146 Ų146152.1 Ų152.168%0.68279%0.792SS**  trans-103.7102.1175.7-157.881.3-161.600108.8V258 H262V258-E260 PolarHBondContact O-N 3.42Å; E260-H262 PolarHBondContact O-N 3.47Å
261N35.5Very low35.1Very low146 Ų146152.4 Ų152.478%0.78180%0.798SS**  trans-88.7100.8-176.1-89-8.3000111.8
262H33.4Very low34.7Very low148 Ų148151 Ų15169%0.68580%0.801SS**  trans-127.9125.3173.5-100-60.8000112.8E260E260-H262 PolarHBondContact O-N 3.47Å
263I31.6Very low34.2Very low137 Ų137154.2 Ų154.270%0.70381%0.806SS**  trans71.7125.4146.2-56.2164.4000118.1P265I263-P265 VanDerWaalsContact CG2-CD 3.48Å
264H31.9Very low34.2Very low189 Ų189150.3 Ų150.388%0.87581%0.808SS**  trans-128.8129.8147.8-95.3-81.2000108.9
265P36.4Very low34.3Very low111 Ų111151.3 Ų151.372%0.72181%0.805SS**  -123.1137.9129.735.4-31.8000110.6I263I263-P265 VanDerWaalsContact CG2-CD 3.48Å
266S37.2Very low34.6Very low119 Ų119152.8 Ų152.883%0.83281%0.806SS**  trans-85.2140.2176.141.80000111.5
267N31.9Very low34.8Very low165 Ų165150.3 Ų150.388%0.88280%0.802SS**  trans-150.9111.7170.5-158.7-2.1000108.8
268S34.9Very low35.2Very low114 Ų114150.5 Ų150.580%0.79780%0.798SS**  trans-113120.5-171.151.20000111.3
269K33.5Very low35.6Very low199 Ų199150.6 Ų150.687%0.86580%0.801SS**  trans-88.6140.4169.9-64.6178.4177.6179.80110.1
270E38.9Very low35.7Very low190 Ų190150.5 Ų150.589%0.88880%0.801SS**  trans-133.6170.9148.1-74.2-152.8111.900109.9
271N33.8Very low35.9Very low157 Ų157151.8 Ų151.884%0.8481%0.807SS**  trans-98.5150.5-156.4-51.5-68.8000113.8
272S33.8Very low35.9Very low129 Ų129148.9 Ų148.990%0.90280%0.803SS**  trans-152.9170.3131.3-158.70000111.2
273L31.5Very low36.1Very low150 Ų150149.2 Ų149.279%0.78581%0.81SS**  trans-136.7130.4-160175.595.8000110.8
274T37.1Very low36.4Very low146 Ų146147.6 Ų147.690%0.89681%0.81SS**  trans-167.8148.9139.5190000113.3
275K37.4Very low36.7Very low182 Ų182144 Ų14479%0.79181%0.807SS**  trans-85.2156.9177.5-57.3168.3171.4-176.60111.8
276L39.3Very low36.9Very low144 Ų144142.6 Ų142.675%0.75481%0.805SS**  172.8118.3100.2-87.4175.6000113.3
277D38Very low37.2Very low141 Ų141143.2 Ų143.275%0.75480%0.803SS**  trans40147.6137.4-58.3-44.4000127.4
278E39.7Very low37.6Very low182 Ų182141.4 Ų141.485%0.8579%0.793SS**  trans73.6130.6157.9-74.3-163.491.900124.7
279P41.6Very low38.1Very low112 Ų112144.1 Ų144.173%0.72779%0.794SS**  trans-108.2179167.742.8-34.6000112.7
280L37.9Very low38.6Very low154 Ų154141.9 Ų141.981%0.80679%0.791SS**  trans-170.4156.9145.9-111.5-177.8000116.6
281Q38.4Very low39Very low173 Ų173137 Ų13781%0.80878%0.784SS**  trans71.3162.5160.3-63.1-165.816.300121.3
282A34.8Very low39.3Very low84 Ų84139.1 Ų139.169%0.69479%0.785SS**  trans-149.6-179.6-164.800000110.5
283N38Very low39.6Very low156 Ų156137 Ų13783%0.83477%0.771SS**  trans-176.8153.5138.3-92-31.1000114.7
284S37.6Very low40Very low102 Ų102136.7 Ų136.771%0.71377%0.77SS**  trans-18155.1163.356.60000119.1
285S39.8Very low39.9Very low115 Ų115135.8 Ų135.880%0.80476%0.764SS**  cis-177.3175.835.12.90000109.1
286A39.5Very low40.1Very low81 Ų81135 Ų13567%0.66977%0.767SS**  cis-175.4-176.2-20.900000108.8
287T43.2Very low39.7Very low131 Ų131134.5 Ų134.580%0.80476%0.764SS**  trans64.9150.4176.278.80000117
288N41.8Very low39.8Very low127 Ų127136.6 Ų136.668%0.67977%0.77SS**  cis-158171.7-21-108.529000106.4
289E44Very low39.5Very low171 Ų171136.8 Ų136.880%0.79977%0.768SS**  cis-141.7-123.47.3-149.7152.6-7700111.8
290D44.6Very low39.5Very low153 Ų153137.5 Ų137.582%0.81878%0.776SS**  trans-138.8169-156.8-124.3-47.9000118.2
291A46.2Very low39.6Very low88 Ų88139.7 Ų139.773%0.72778%0.778SS**  trans74.1147.4154.300000122.9
292K41.8Very low39.6Very low200 Ų200138 Ų13887%0.8778%0.779SS**  cis-161.5165.5-29.8-158.2151.6-176.1166.20111.1
293S39.7Very low39.8Very low86 Ų86137.6 Ų137.660%0.60178%0.776SS**  trans-82.6156.7-171.260.80000116.9
294N38.6Very low40Very low143 Ų143136.6 Ų136.677%0.76578%0.776SS**  161.7127.6126-76.1-10.8000109.5
295V36.2Very low40.2Very low127 Ų127141.5 Ų141.577%0.7779%0.785SS**  cis91.2149.341.6178.60000113.1
296I40.9Very low40.3Very low166 Ų166147.4 Ų147.485%0.85179%0.789SS**  trans100.3132.7176-51.8-177.8000116.1
297N31.2Very low40.3Very low132 Ų132153.9 Ų153.971%0.70680%0.803SS**  trans-134.5142.3173.9132.889000107.8
298E39.3Very low40Very low186 Ų186152.6 Ų152.687%0.86981%0.805SS**  trans-162.2171.7151.7-126.4175.5-154.700114.7
299K34.5Very low40.1Very low185 Ų185152.7 Ų152.780%0.80482%0.816SS**  trans-117.8148-176.5-69.1169.2178.4164.80110.9
300S40.7Very low39.7Very low128 Ų128148.9 Ų148.990%0.89581%0.814SS**  trans-152.8160.6158.4-93.20000112.9
301K39.6Very low39.6Very low199 Ų199153.5 Ų153.587%0.86582%0.819SS**  trans-114.5169.4-177.5-58.8170.5-177.61710109.7
302V39Very low39.4Very low137 Ų137153.2 Ų153.283%0.8381%0.812SS**  152.6116.2126.5164.80000114.6
303A39.2Very low39.3Very low76 Ų76154.6 Ų154.663%0.62881%0.812SS**  trans53.6133.3140.200000126.4
304T42.5Very low39.3Very low136 Ų136162.2 Ų162.283%0.83483%0.827SS**  trans72.8154.4147.565.90000118.7
305K41.9Very low39.4Very low205 Ų205166.5 Ų166.589%0.89183%0.833SS**  cis-145.317123.3-149.9165.5-175.4172.10113.8
306R41Very low39.8Very low239 Ų239166.7 Ų166.790%0.90284%0.836SS**  trans-76145.7-169.9-60.3166.7169.6156.3-7.1115.3
307K41.1Very low39.8Very low217 Ų217167.8 Ų167.894%0.94384%0.835SS**  -160.7161125.7-117.8174-178.5177.60111.3
308A35.4Very low40Very low103 Ų103166.6 Ų166.685%0.85184%0.837SS**  trans-138.2157.3-171.900000112.4
309S44.1Very low40Very low130 Ų130169.5 Ų169.591%0.90984%0.84SS**  trans-155.4149160.9-172.90000109.3
310A36.9Very low40.2Very low91 Ų91169.9 Ų169.975%0.75284%0.842SS**  trans-137.8122.8-17400000112.2
311R42.7Very low40.3Very low250 Ų250171.2 Ų171.294%0.94384%0.837SS**  trans-177.1159.4165.2-103.9175.6171.8-176.3-2.1107.1
312S40.1Very low40.2Very low81 Ų81172.6 Ų172.657%0.56684%0.837SS**  cis175.9123.9-27.7154.70000107.4
313R40.8Very low40.3Very low229 Ų229169.2 Ų169.286%0.86483%0.829SS**  trans43.1120.6151.4-55169.2171.1176-4.2118.6
314R38.7Very low40.3Very low246 Ų246172.9 Ų172.993%0.92884%0.838SS**  179.3136.5105.1-96.5161.7-179.5179.30.3113.2
315R41.6Very low40.5Very low233 Ų233171.2 Ų171.288%0.87983%0.832SS**  trans-78.4146.9156.7-90.8177.5164.3164.2-7.9109.3
316P45.5Very low40.4Very low131 Ų131168.7 Ų168.785%0.85183%0.829SS**  trans-71.1147.2149.6-3.921.7000109.7
317K39.9Very low40.6Very low189 Ų189162 Ų16282%0.82282%0.818SS**  trans-144.8128.6176.4-168.1-176.9-178.6-175.10110
318S35.6Very low40.6Very low107 Ų107158.3 Ų158.375%0.74881%0.809SS**  trans52.2134.2161.259.90000120.4
319R39.9Very low40.6Very low247 Ų247162.8 Ų162.893%0.93281%0.81SS**  trans-141.1130.5138.1-153.2165.5-176.8155.40.8110
320K38.4Very low40.5Very low194 Ų194163.3 Ų163.384%0.84380%0.798SS**  trans-102.3143.1176.1-81.8-172.8171.4-170.90110.1
321I42.3Very low40.6Very low155 Ų155164.3 Ų164.380%0.79580%0.797SS**  trans-145.8113154.6-53.2-179.2000103.2
322R38.4Very low40.2Very low229 Ų229161.4 Ų161.486%0.86479%0.791SS**  86.5132.150.3-80-166.8177.3-117.18.3113.1
323G39.4Very low39.8Very low65 Ų65162.3 Ų162.367%0.6780%0.798SS**  trans107.5124.1171.600000115.4
324D40.7Very low39.5Very low153 Ų153160.2 Ų160.282%0.81880%0.798SS**  cis-167.8177.5-45.4-94.5-27.1000108.6
325S45.9Very low39.1Very low101 Ų101153.6 Ų153.671%0.70679%0.789SS**  trans73.2111.6179.8-62.40000117.2
326D40.7Very low38.8Very low152 Ų152150.7 Ų150.781%0.81379%0.786SS**  88134.460.2-65.7-36.7000111.7
327S43.9Very low38.2Very low98 Ų98149.3 Ų149.369%0.68579%0.785SS**  cis-148.6148.710.7580000113.4
328D42.7Very low37.9Very low140 Ų140144.3 Ų144.375%0.74979%0.787SS**  trans31.2146.5143.1-51.6-25.7000122
329F35.3Very low38Very low197 Ų197142.8 Ų142.886%0.86479%0.788SS**  cis-149.615839.3-136.6-86000114.2
330E42.2Very low37.9Very low141 Ų141136.8 Ų136.866%0.65978%0.784SS**  trans-76.3151.5-174.3-88.8-82.612200116.2F332E330-F332 HydrophobicContact CB-CD2 4.38Å
331P37.1Very low38.2Very low113 Ų113138 Ų13873%0.73478%0.783SS**  trans-96.381174.637.6-32.6000113.1S333P331-S333 PolarHBondContact O-N 3.43Å
332F35.3Very low38.4Very low189 Ų189133.7 Ų133.783%0.82978%0.777SS**  trans-77.3124176.5-104.5-90.5000113.6E330E330-F332 HydrophobicContact CB-CD2 4.38Å
333S30.6Very low38.8Very low100 Ų100133.2 Ų133.270%0.69978%0.776SS**  trans-91.6124171.659.80000111.5P331P331-S333 PolarHBondContact O-N 3.43Å
334Q35.3Very low39.3Very low184 Ų184133 Ų13386%0.8677%0.767SS**  -175.6137.9127.8-104.2166.88.700115.9
335S30Very low40.3Very low107 Ų107131.1 Ų131.175%0.74876%0.757SS**  trans84.7151.3144.186.10000121.7
336Q35.7Very low40.5Very low173 Ų173129 Ų12981%0.80875%0.746SS**  trans71.993.3157.9-56.5-74.8-19.300120.1
337A33Very low41.5Very low101 Ų101130.6 Ų130.684%0.83574%0.741SS**  55109.1129.700000122
338G33.4Very low42.6Very low84 Ų84127.8 Ų127.887%0.86672%0.724SS**  trans167.9144.7156.500000114.7
339G37.6Very low43.8Very low75 Ų75126.3 Ų126.377%0.77372%0.715SS**  trans9523.3160.100000119.5R341G339-R341 PolarHBondContact O-N 2.96Å
340S39.1Very low45.3Very low122 Ų122121.6 Ų121.685%0.85370%0.698SS**THydrogen-bonded Turntrans-70.536.5-176.653.50000117
341R44.7Very low46.6Very low218 Ų218123.8 Ų123.882%0.82370%0.7SS**THydrogen-bonded Turntrans-106.8-45-179.1-73.4-177.2168.2172.6-4.2114.9G339 R343 A344G339-R341 PolarHBondContact O-N 2.96Å; R341-R343 VanDerWaalsContact C-N 3.29Å; R341-R343 PolarHBondContact O-N 3.11Å; R341-R343 VanDerWaalsContact O-N 3.11Å; R341-A344 PolarHBondContact O-N 3.13Å; R341-A344 VanDerWaalsContact O-N 3.1Å
342G46.2Very low47.9Very low65 Ų65126.5 Ų126.567%0.6770%0.696SS**Hα-helixtrans-62.7-23.3-171.700000116.7
343R46.5Very low49.4Very low219 Ų219121.5 Ų121.583%0.82668%0.68SS**Hα-helixtrans-84.1-12.7177.7-95.6178.6172160.9-2114.4R341R341-R343 VanDerWaalsContact C-N 3.29Å; R341-R343 PolarHBondContact O-N 3.11Å; R341-R343 VanDerWaalsContact O-N 3.11Å
344A50Low51.1Low60 Ų60122 Ų12250%0.49667%0.672SS.*Hα-helixtrans-77.6-50.2178.500000111.3R341 A346 R347 A348R341-A344 PolarHBondContact O-N 3.13Å; R341-A344 VanDerWaalsContact O-N 3.1Å; A344-A346 PolarHBondContact O-N 2.65Å; A344-R347 PolarHBondContact O-N 2.58Å; A344-R347 VanDerWaalsContact O-N 3.08Å; A344-A348 PolarHBondContact O-N 2.92Å
345D60.5Low52.4Low114 Ų114118.6 Ų118.661%0.6166%0.656SS**Hα-helixtrans-60.1-41.7-178.9-85.1-53000113R347 A348 L349D345-R347 VanDerWaalsContact C-N 3.26Å; D345-R347 PolarHBondContact O-N 3.14Å; D345-A348 PolarHBondContact O-N 2.85Å; D345-A348 VanDerWaalsContact O-N 3.16Å; D345-L349 VanDerWaalsContact O-CB 3.3Å; D345-L349 WeakPolarHBondContact O-CB 3.31Å; D345-L349 PolarHBondContact O-N 3.31Å
346A50.7Low53.8Low57 Ų57121.4 Ų121.447%0.47166%0.655SS.*Hα-helixtrans-56.7-40.2175.700000112.2A344 I350A344-A346 PolarHBondContact O-N 2.65Å; A346-I350 WeakPolarHBondContact O-CD1 3.13Å; A346-I350 VanDerWaalsContact O-CG1 3.26Å; A346-I350 WeakPolarHBondContact O-CG1 3.18Å; A346-I350 PolarHBondContact O-N 2.71Å
347R62.5Low54.7Low185 Ų185117.8 Ų117.870%0.69864%0.644SS**Hα-helixtrans-75-36.6177-69.2-179.1172.8-163.5-3112.3A344 D345 R351A344-R347 PolarHBondContact O-N 2.58Å; A344-R347 VanDerWaalsContact O-N 3.08Å; D345-R347 VanDerWaalsContact C-N 3.26Å; D345-R347 PolarHBondContact O-N 3.14Å; R347-R351 PolarHBondContact O-N 2.78Å
348A66.8Low55.7Low40 Ų40118 Ų11833%0.33163%0.63SS.*Hα-helixtrans-66.6-38.6175.600000112.2A344 D345 R351 R352A344-A348 PolarHBondContact O-N 2.92Å; D345-A348 PolarHBondContact O-N 2.85Å; D345-A348 VanDerWaalsContact O-N 3.16Å; A348-R351 PolarHBondContact O-N 3.46Å; A348-R352 WeakPolarHBondContact O-CG 3.13Å; A348-R352 PolarHBondContact O-N 3.38Å
349L68.1Low56.4Low108 Ų108119.3 Ų119.357%0.56562%0.617SS**Hα-helixtrans-70.1-42.4178.7-159.5154000111.1D345 R351 R352 V353D345-L349 VanDerWaalsContact O-CB 3.3Å; D345-L349 WeakPolarHBondContact O-CB 3.31Å; D345-L349 PolarHBondContact O-N 3.31Å; L349-R351 PolarHBondContact O-N 3.02Å; L349-R352 PolarHBondContact O-N 3.24Å; L349-V353 HydrophobicContact CD2-CG2 4.3Å; L349-V353 WeakPolarHBondContact O-CG2 3.26Å; L349-V353 PolarHBondContact O-N 3.45Å
350I65.8Low56.9Low98 Ų98124.7 Ų124.750%0.50362%0.62SS.*Hα-helixtrans-58.5-46170.9-69.4166000111A346 R352 V353 Q354A346-I350 WeakPolarHBondContact O-CD1 3.13Å; A346-I350 VanDerWaalsContact O-CG1 3.26Å; A346-I350 WeakPolarHBondContact O-CG1 3.18Å; A346-I350 PolarHBondContact O-N 2.71Å; I350-R352 PolarHBondContact O-N 2.63Å; I350-V353 PolarHBondContact O-N 2.96Å; I350-Q354 WeakPolarHBondContact O-CG 3.24Å; I350-Q354 PolarHBondContact O-N 3.22Å
351R68.9Low57.2Low187 Ų187127.7 Ų127.771%0.70662%0.617SS**Hα-helixtrans-62-41175.4-79.1-174.2174.2-178.6-2.2112.7R347 A348 L349 V353 Q354 Q355R347-R351 PolarHBondContact O-N 2.78Å; A348-R351 PolarHBondContact O-N 3.46Å; L349-R351 PolarHBondContact O-N 3.02Å; R351-V353 VanDerWaalsContact C-N 3.31Å; R351-V353 PolarHBondContact O-N 3.42Å; R351-Q354 PolarHBondContact O-N 3.4Å; R351-Q355 WeakPolarHBondContact O-CB 3.38Å; R351-Q355 PolarHBondContact O-N 3.17Å
352R66.2Low56.9Low171 Ų171121.8 Ų121.865%0.64561%0.609SS**Hα-helixtrans-61.1-37.1174.4-77.6178.6-179.2153.31.6112.5A348 L349 I350 K356A348-R352 WeakPolarHBondContact O-CG 3.13Å; A348-R352 PolarHBondContact O-N 3.38Å; L349-R352 PolarHBondContact O-N 3.24Å; I350-R352 PolarHBondContact O-N 2.63Å; R352-K356 WeakPolarHBondContact O-CB 3.46Å; R352-K356 WeakPolarHBondContact O-CG 3.47Å; R352-K356 PolarHBondContact O-N 2.99Å; R352-K356 VanDerWaalsContact O-N 3.13Å
353V66.2Low56.7Low83 Ų83125.8 Ų125.850%0.50361%0.614SS.*Hα-helixtrans-68.5-46.5174.9172.90000110.7L349 I350 R351 Q355 K356 V357L349-V353 HydrophobicContact CD2-CG2 4.3Å; L349-V353 WeakPolarHBondContact O-CG2 3.26Å; L349-V353 PolarHBondContact O-N 3.45Å; I350-V353 PolarHBondContact O-N 2.96Å; R351-V353 VanDerWaalsContact C-N 3.31Å; R351-V353 PolarHBondContact O-N 3.42Å; V353-Q355 PolarHBondContact O-N 3.18Å; V353-K356 PolarHBondContact O-N 3.33Å; V353-V357 WeakPolarHBondContact O-CG2 3.47Å; V353-V357 PolarHBondContact O-N 2.96Å
354Q66.5Low56.3Low112 Ų112120.7 Ų120.752%0.52361%0.612SS.*Hα-helixtrans-59.8-45.6176.7-71.9172.8-30.400112I350 R351 K356 V357 I358I350-Q354 WeakPolarHBondContact O-CG 3.24Å; I350-Q354 PolarHBondContact O-N 3.22Å; R351-Q354 PolarHBondContact O-N 3.4Å; Q354-K356 VanDerWaalsContact C-N 3.32Å; Q354-K356 PolarHBondContact O-N 3.43Å; Q354-V357 PolarHBondContact O-N 3.07Å; Q354-V357 VanDerWaalsContact O-N 3.13Å; Q354-I358 WeakPolarHBondContact O-CG1 3.4Å; Q354-I358 PolarHBondContact O-N 3.3Å
355Q63Low55.5Low112 Ų112121 Ų12152%0.52362%0.621SS.*Hα-helixtrans-62-38.1176.9-149.876.740.300112.1R351 V353 V357 I358 N359R351-Q355 WeakPolarHBondContact O-CB 3.38Å; R351-Q355 PolarHBondContact O-N 3.17Å; V353-Q355 PolarHBondContact O-N 3.18Å; Q355-V357 VanDerWaalsContact C-N 3.33Å; Q355-V357 PolarHBondContact O-N 3.43Å; Q355-I358 PolarHBondContact O-N 3.24Å; Q355-N359 WeakPolarHBondContact O-CB 3.5Å; Q355-N359 PolarHBondContact O-N 3.16Å; Q355-N359 PolarHBondContact O-OD1 2.92Å
356K57.5Low54.3Low166 Ų166121.8 Ų121.872%0.72263%0.63SS**Hα-helixtrans-68.7-26.9175.3-80-173.9174.4-1710113.7R352 V353 Q354 K360R352-K356 WeakPolarHBondContact O-CB 3.46Å; R352-K356 WeakPolarHBondContact O-CG 3.47Å; R352-K356 PolarHBondContact O-N 2.99Å; R352-K356 VanDerWaalsContact O-N 3.13Å; V353-K356 PolarHBondContact O-N 3.33Å; Q354-K356 VanDerWaalsContact C-N 3.32Å; Q354-K356 PolarHBondContact O-N 3.43Å; K356-K360 WeakPolarHBondContact O-CB 3.43Å
357V56.2Low53.5Low96 Ų96125 Ų12558%0.58264%0.644SS**Hα-helixtrans-76.9-39.3173.1172.90000111V353 Q354 Q355 K360V353-V357 WeakPolarHBondContact O-CG2 3.47Å; V353-V357 PolarHBondContact O-N 2.96Å; Q354-V357 PolarHBondContact O-N 3.07Å; Q354-V357 VanDerWaalsContact O-N 3.13Å; Q355-V357 VanDerWaalsContact C-N 3.33Å; Q355-V357 PolarHBondContact O-N 3.43Å; V357-K360 PolarHBondContact O-N 3.3Å
358I53.4Low52.2Low107 Ų107120.6 Ų120.655%0.54964%0.641SS.*Hα-helixtrans-67.5-49.7177.5-66.1164.4000110.8Q354 Q355 K360 K361Q354-I358 WeakPolarHBondContact O-CG1 3.4Å; Q354-I358 PolarHBondContact O-N 3.3Å; Q355-I358 PolarHBondContact O-N 3.24Å; I358-K360 PolarHBondContact O-N 2.99Å; I358-K360 VanDerWaalsContact O-N 3.09Å; I358-K361 PolarHBondContact O-N 2.92Å
359N48Very low50.5Low111 Ų111126.2 Ų126.259%0.59467%0.666SS**THydrogen-bonded Turntrans-68.6-6.5179.9-70.530.5000114.1Q355Q355-N359 WeakPolarHBondContact O-CB 3.5Å; Q355-N359 PolarHBondContact O-N 3.16Å; Q355-N359 PolarHBondContact O-OD1 2.92Å
360K48.9Very low49.1Very low188 Ų188127.3 Ų127.382%0.81768%0.677SS**THydrogen-bonded Turntrans-100.310.2171.6-159.9168.5-180177.10112.7K356 V357 I358K356-K360 WeakPolarHBondContact O-CB 3.43Å; V357-K360 PolarHBondContact O-N 3.3Å; I358-K360 PolarHBondContact O-N 2.99Å; I358-K360 VanDerWaalsContact O-N 3.09Å
361K44.1Very low47.8Very low184 Ų184129.2 Ų129.280%0.870%0.695SS**SBendtrans-12216.9-176.6-141.5175.8-175.4-1760113.8I358I358-K361 PolarHBondContact O-N 2.92Å
362S40Very low46Very low94 Ų94123.5 Ų123.566%0.65770%0.695SS**SBendtrans-119.121.6-174.962.80000113.8
363I41.7Very low44.8Very low149 Ų149117.8 Ų117.876%0.76469%0.689SS**SBendtrans-135.6144.6175.7-59.8179.9000107.3
364S37.9Very low44Very low112 Ų112117.3 Ų117.378%0.78369%0.686SS**  trans61.2102.6-174.868.10000117.2
365G32.5Very low43Very low67 Ų67118.5 Ų118.569%0.69170%0.697SS**  -73.1-175128.700000109.9
366V35Very low42Very low131 Ų131116.2 Ų116.279%0.79470%0.696SS**  cis-154.8153.527.71680000109.7
367T34.7Very low41.5Very low125 Ų125112.1 Ų112.177%0.76768%0.683SS**  trans66.7142.316444.20000123.5
368S34.9Very low41Very low92 Ų92110.4 Ų110.464%0.64367%0.67SS**  trans6391147.561.70000121.7
369D30.5Very low40.4Very low158 Ų158107.6 Ų107.685%0.84566%0.662SS**  46.195.8116-50-39000120.5
370T40.3Very low40.1Very low131 Ų131108.6 Ų108.680%0.80467%0.665SS**  trans-165.6154143.89.70000108.4G372T370-G372 PolarHBondContact O-N 2.97Å
371P37.6Very low39.6Very low137 Ų137109.7 Ų109.789%0.8966%0.664SS**  trans-78.560.8-174.632.7-35.4000113G373P371-G373 PolarHBondContact O-N 3.18Å
372G30.6Very low39.3Very low68 Ų68108.8 Ų108.870%0.70166%0.655SS**  trans-74.4106.6178.300000113T370T370-G372 PolarHBondContact O-N 2.97Å
373G41.7Very low39.1Very low50 Ų50112.2 Ų112.252%0.51566%0.658SS.*  trans-55.6144.7167.100000111.3P371 I378P371-G373 PolarHBondContact O-N 3.18Å; G373-I378 VanDerWaalsContact O-CD1 3.31Å; G373-I378 WeakPolarHBondContact O-CD1 3.42Å
374T48.9Very low38.6Very low73 Ų73112.8 Ų112.845%0.44865%0.652SS.*  trans-67.7155.4-163.178.90000112.5A376 D377 I378T374-A376 PolarHBondContact O-N 2.77Å; T374-A376 PolarHBondContact OG1-N 3.22Å; T374-D377 VanDerWaalsContact CB-OD2 3.3Å; T374-D377 WeakPolarHBondContact CB-OD2 3.36Å; T374-D377 WeakPolarHBondContact CG2-OD2 3.49Å; T374-D377 PolarHBondContact N-OD2 3.3Å; T374-D377 VanDerWaalsContact N-OD2 3.15Å; T374-D377 PolarHBondContact O-N 3.49Å; T374-D377 PolarHBondContact OG1-N 3.22Å; T374-D377 PolarHBondContact OG1-OD2 2.92Å; T374-I378 WeakPolarHBondContact O-CG1 3.37Å; T374-I378 PolarHBondContact O-N 3.45Å
375N44.9Very low38.3Very low138 Ų138112.5 Ų112.574%0.73864%0.641SS**Hα-helixtrans-56.3-20.9171.9-87.1-39.7000113.3A379N375-A379 WeakPolarHBondContact O-CB 3.46Å; N375-A379 PolarHBondContact O-N 2.83Å
376A43.8Very low38.3Very low63 Ų63118.2 Ų118.252%0.52165%0.65SS.*Hα-helixtrans-76.7-38.9171.900000112.5T374 A379 M380T374-A376 PolarHBondContact O-N 2.77Å; T374-A376 PolarHBondContact OG1-N 3.22Å; A376-A379 PolarHBondContact O-N 3.46Å; A376-M380 WeakPolarHBondContact O-CB 3.34Å; A376-M380 PolarHBondContact O-N 2.81Å
377D45.3Very low38.2Very low81 Ų81115.5 Ų115.543%0.43364%0.637SS.*Hα-helixtrans-68.8-42.9174.7-56.3-61.6000111T374 A379 M380 R381T374-D377 VanDerWaalsContact CB-OD2 3.3Å; T374-D377 WeakPolarHBondContact CB-OD2 3.36Å; T374-D377 WeakPolarHBondContact CG2-OD2 3.49Å; T374-D377 PolarHBondContact N-OD2 3.3Å; T374-D377 VanDerWaalsContact N-OD2 3.15Å; T374-D377 PolarHBondContact O-N 3.49Å; T374-D377 PolarHBondContact OG1-N 3.22Å; T374-D377 PolarHBondContact OG1-OD2 2.92Å; D377-A379 VanDerWaalsContact C-N 3.34Å; D377-A379 PolarHBondContact O-N 2.79Å; D377-M380 PolarHBondContact O-N 3.24Å; D377-M380 VanDerWaalsContact O-N 3.15Å; D377-R381 WeakPolarHBondContact O-CG 3.43Å; D377-R381 PolarHBondContact O-N 3.45Å
378I46.6Very low38.3Very low60 Ų60114.9 Ų114.931%0.30864%0.635SS.*Hα-helixtrans-63.2-41.1174-60.8171.7000110.1G373 T374 M380 R381 R382G373-I378 VanDerWaalsContact O-CD1 3.31Å; G373-I378 WeakPolarHBondContact O-CD1 3.42Å; T374-I378 WeakPolarHBondContact O-CG1 3.37Å; T374-I378 PolarHBondContact O-N 3.45Å; I378-M380 VanDerWaalsContact C-N 3.35Å; I378-R381 PolarHBondContact O-N 3.06Å; I378-R382 HydrophobicContact CG2-CG 4.5Å; I378-R382 WeakPolarHBondContact O-CB 3.36Å; I378-R382 WeakPolarHBondContact O-CG 3.4Å; I378-R382 PolarHBondContact O-N 3.49Å
379A41Very low38.2Very low47 Ų47114.7 Ų114.739%0.38862%0.623SS.*Hα-helixtrans-66.4-33.4172.700000112.9N375 A376 D377 R382 K383N375-A379 WeakPolarHBondContact O-CB 3.46Å; N375-A379 PolarHBondContact O-N 2.83Å; A376-A379 PolarHBondContact O-N 3.46Å; D377-A379 VanDerWaalsContact C-N 3.34Å; D377-A379 PolarHBondContact O-N 2.79Å; A379-R382 PolarHBondContact O-N 3.37Å; A379-K383 WeakPolarHBondContact O-CG 3.34Å; A379-K383 PolarHBondContact O-N 3.08Å
380M41.7Very low38.3Very low132 Ų132115 Ų11565%0.6562%0.623SS**Hα-helixtrans-72.7-32.6177-158.7177.6-55.100112.2A376 D377 I378A376-M380 WeakPolarHBondContact O-CB 3.34Å; A376-M380 PolarHBondContact O-N 2.81Å; D377-M380 PolarHBondContact O-N 3.24Å; D377-M380 VanDerWaalsContact O-N 3.15Å; I378-M380 VanDerWaalsContact C-N 3.35Å
381R39Very low38Very low212 Ų212113.9 Ų113.980%0.862%0.62SS**Hα-helixtrans-69.5-42.6167.5-68.8-177.4-179-151.60.1111.6D377 I378 K383D377-R381 WeakPolarHBondContact O-CG 3.43Å; D377-R381 PolarHBondContact O-N 3.45Å; I378-R381 PolarHBondContact O-N 3.06Å; R381-K383 VanDerWaalsContact C-N 3.33Å; R381-K383 PolarHBondContact O-N 3.45Å
382R36.9Very low37.7Very low164 Ų164114.8 Ų114.862%0.61962%0.616SS**Hα-helixtrans-69-20.7178.4-76.2177174.2150.50.8114.8I378 A379 Y384 L385I378-R382 HydrophobicContact CG2-CG 4.5Å; I378-R382 WeakPolarHBondContact O-CB 3.36Å; I378-R382 WeakPolarHBondContact O-CG 3.4Å; I378-R382 PolarHBondContact O-N 3.49Å; A379-R382 PolarHBondContact O-N 3.37Å; R382-Y384 PolarHBondContact O-N 3.17Å; R382-L385 WeakPolarHBondContact O-CB 3.41Å; R382-L385 PolarHBondContact O-N 2.88Å
383K35.9Very low37.8Very low167 Ų167116.4 Ų116.473%0.72662%0.616SS**THydrogen-bonded Turntrans-65.97.2176.9-89.7-178176.2-173.40116.3A379 R381A379-K383 WeakPolarHBondContact O-CG 3.34Å; A379-K383 PolarHBondContact O-N 3.08Å; R381-K383 VanDerWaalsContact C-N 3.33Å; R381-K383 PolarHBondContact O-N 3.45Å
384Y30.6Very low37.3Very low160 Ų160123.2 Ų123.263%0.62763%0.634SS**THydrogen-bonded Turntrans-1135.6170.3-70.3-89.3000113.4R382 R713R382-Y384 PolarHBondContact O-N 3.17Å; Y384-R713 VanDerWaalsContact CZ-NH1 3.31Å; Y384-R713 VanDerWaalsContact CZ-NH2 3.3Å; Y384-R713 PolarHBondContact OH-NH1 2.81Å
385L32.1Very low36.6Very low107 Ų107124.7 Ų124.756%0.5665%0.654SS**SBendtrans-113.92.6-173.2-95.3164.1000114.8R382 S387R382-L385 WeakPolarHBondContact O-CB 3.41Å; R382-L385 PolarHBondContact O-N 2.88Å; L385-S387 PolarHBondContact O-N 2.93Å
386E32.2Very low35.7Very low187 Ų187122.6 Ų122.687%0.87467%0.665SS**  trans-104.680.4-171.9-156.2148.8-141.200110.7
387S33Very low35.1Very low74 Ų74122.8 Ų122.852%0.51767%0.673SS.*  trans-123.1143.1174.286.20000111.4L385 F389L385-S387 PolarHBondContact O-N 2.93Å; S387-F389 PolarHBondContact O-N 3.38Å
388P36.7Very low34.5Very low111 Ų111124.7 Ų124.772%0.72169%0.687SS**SBendtrans-9050.2-150.737.1-39.6000115
389F33.6Very low33.7Very low89 Ų89129 Ų12939%0.3972%0.716SS.*  trans-119.119.6-175.6-59-53.1000116S387 C391 G619 L621S387-F389 PolarHBondContact O-N 3.38Å; F389-C391 VanDerWaalsContact C-N 3.32Å; F389-C391 PolarHBondContact O-N 3.38Å; F389-G619 WeakPolarHBondContact CE1-O 3.28Å; F389-G619 VanDerWaalsContact CE2-O 3.29Å; F389-G619 WeakPolarHBondContact CE2-O 3.47Å; F389-G619 WeakPolarHBondContact CZ-O 3.31Å; F389-L621 HydrophobicContact CE2-CB 3.99Å; F389-L621 HydrophobicContact CE2-CD1 3.61Å; F389-L621 HydrophobicContact CE2-CG 3.6Å; F389-L621 HydrophobicContact CZ-CD1 4.14Å; F389-L621 HydrophobicContact CZ-CG 3.9Å
390L32.9Very low33.3Very low163 Ų163131.6 Ų131.685%0.85373%0.731SS**  trans-76.481169.3-84.3166.8000111.3L392L390-L392 PolarHBondContact O-N 2.83Å
391C32.4Very low32.9Very low108 Ų108130.4 Ų130.473%0.7374%0.736SS**  trans-81.2105167.7-172.30000110.2F389 C393F389-C391 VanDerWaalsContact C-N 3.32Å; F389-C391 PolarHBondContact O-N 3.38Å; C391-C393 PolarHBondContact O-N 3.04Å
392L32.8Very low32.5Very low157 Ų157128.9 Ų128.982%0.82274%0.743SS**  trans-77.6101.9166.4-83.573.4000109.2L390L390-L392 PolarHBondContact O-N 2.83Å
393C31.5Very low32.2Very low102 Ų102129.5 Ų129.569%0.68976%0.755SS**  trans-151.2117.8165.7-97.50000113.6C391C391-C393 PolarHBondContact O-N 3.04Å
394Q30.6Very low31.8Very low192 Ų192130.6 Ų130.690%0.89776%0.76SS**  trans59.177.7147-58.6-175-6.200119.4
395A34.2Very low31.9Very low104 Ų104129.8 Ų129.886%0.8677%0.772SS**  -127.9135.3128.700000107.8
396G27Very low31.8Very low94 Ų94128.9 Ų128.997%0.96977%0.774SS**  trans-82.5118.8-168.200000113.9
397G32Very low31.6Very low67 Ų67126.3 Ų126.369%0.69177%0.767SS**  trans-170.9116.6169.800000110.3
398T31.1Very low31.5Very low121 Ų121130.6 Ų130.674%0.74278%0.784SS**  trans-73.7129.7-174.739.40000111.5S400T398-S400 PolarHBondContact O-N 2.79Å
399V31.2Very low31.1Very low150 Ų150134.4 Ų134.491%0.90979%0.789SS**THydrogen-bonded Turntrans-76.432.7-175.5-150.70000112.6
400S31.4Very low30.8Very low102 Ų102135.6 Ų135.671%0.71380%0.804SS**THydrogen-bonded Turntrans-118.8-2.3-165.2-51.90000114.4T398T398-S400 PolarHBondContact O-N 2.79Å
401S33.6Very low30.6Very low107 Ų107136.2 Ų136.275%0.74880%0.8SS**SBendtrans-101.8-19179.1-810000115M403S401-M403 VanDerWaalsContact C-N 3.25Å; S401-M403 PolarHBondContact O-N 3.06Å; S401-M403 VanDerWaalsContact O-N 3.16Å
402L29.9Very low30.6Very low180 Ų180142 Ų14294%0.94281%0.808SS**THydrogen-bonded Turntrans-90.134.5-173.3-152.771.5000113.7
403M30.9Very low30.5Very low178 Ų178141.5 Ų141.588%0.87781%0.806SS**THydrogen-bonded Turntrans-139.416.5-175.9-150175.3-173.700113.5S401S401-M403 VanDerWaalsContact C-N 3.25Å; S401-M403 PolarHBondContact O-N 3.06Å; S401-M403 VanDerWaalsContact O-N 3.16Å
404K28.1Very low30.3Very low189 Ų189141.8 Ų141.882%0.82281%0.808SS**  trans-148.563.1-179.9-73.4-167174.7-175.30113.9
405T33.2Very low30.2Very low144 Ų144139.2 Ų139.288%0.88380%0.799SS**  trans-145.351.3159.856.70000111.4
406S29.1Very low30.2Very low87 Ų87140.4 Ų140.461%0.60880%0.798SS**  trans-72.2164.614060.50000108.3
407D27.7Very low30.6Very low134 Ų134141.5 Ų141.572%0.71779%0.791SS**  trans6089.5161.9-40.4-54.5000116.3
408N32.5Very low30.6Very low164 Ų164142.1 Ų142.188%0.87780%0.797SS**  -168.8128.1117.4-100.8-58.3000114.4
409F26.8Very low30.8Very low190 Ų190142.4 Ų142.483%0.83380%0.804SS**  trans-60.8162.6153.2-68.7-118.7000108.7
410T28.9Very low30.9Very low115 Ų115144.5 Ų144.571%0.70680%0.801SS**  cis-163.5165.224.8-26.30000109.5
411K28.5Very low30.9Very low175 Ų175146.3 Ų146.376%0.76181%0.807SS**  trans46.7126.8150.8-84.5173176175.50119.1
412Y32.3Very low30.8Very low230 Ų230145.7 Ų145.790%0.90281%0.809SS**  -161.4130105.1-96.2-70.2000110.4
413N29.8Very low30.7Very low147 Ų147142.2 Ų142.279%0.78680%0.798SS**  trans-86.2167.5167.1-70.4-4.5000108.5
414C27.5Very low30.8Very low108 Ų108141.8 Ų141.873%0.7380%0.8SS**  -177.9146.678.9-102.30000116.4
415I28.2Very low30.8Very low138 Ų138139.7 Ų139.771%0.70880%0.798SS**  trans72.2109.8145.4-58.6159.3000119.2
416P34.2Very low30.7Very low128 Ų128138.4 Ų138.483%0.83179%0.794SS**  trans-100.3164.5146.438.2-31000111.9
417S35.8Very low30.8Very low117 Ų117140 Ų14082%0.81880%0.801SS**  trans-137.7123.6178.2-800000114.5
418G31.1Very low31Very low80 Ų80139.5 Ų139.583%0.82580%0.803SS**  trans92.381.5137.300000120.4
419S36.8Very low31.1Very low128 Ų128138.8 Ų138.890%0.89580%0.799SS**  -171154.5101.8-161.90000112.4
420K33.4Very low31.2Very low193 Ų193137.8 Ų137.884%0.83980%0.802SS**  trans-88.9153.6-167.9-56.2160.9-177.2172.50112
421V31.2Very low31.4Very low140 Ų140140.9 Ų140.985%0.84881%0.809SS**  -167.7140.8107.5145.10000111.2
422A31.1Very low31.5Very low95 Ų95140.4 Ų140.479%0.78581%0.813SS**  trans21.4132165.400000122.4
423C27.4Very low31.6Very low106 Ų106135.1 Ų135.172%0.71680%0.8SS**  trans-94.3172.5171.4-40.40000112.2
424N33.4Very low31.5Very low170 Ų170134.9 Ų134.991%0.90980%0.799SS**  -165.1149.7122.4-93.4-24.8000111.4
425N28.6Very low31.6Very low145 Ų145137.4 Ų137.478%0.77580%0.802SS**  trans-106150.2-163.6-58.3-30.4000113.5
426S31Very low31.7Very low116 Ų116138 Ų13881%0.81181%0.806SS**  -170.799.8127.920.60000114.2
427T29.7Very low31.6Very low121 Ų121136.9 Ų136.974%0.74280%0.801SS**  trans28.8114.8131.8-43.10000120.4
428T33.7Very low31.4Very low124 Ų124136.6 Ų136.676%0.76180%0.799SS**  -166125.6113.812.20000113.7
429N34.5Very low31.5Very low149 Ų149140.3 Ų140.380%0.79780%0.799SS**  trans42.5105.3149.3-53.6-7.1000120.1
430N28.7Very low31.1Very low169 Ų169138.2 Ų138.290%0.90478%0.784SS**  trans-85.2146.2154.7-65.4-42.6000110.4
431E32.2Very low31Very low180 Ų180132.3 Ų132.384%0.84177%0.772SS**  trans-126109.2158.5-169.6169.3-17100108.2
432L30.1Very low31.2Very low164 Ų164132.2 Ų132.286%0.85976%0.762SS**  trans-100.3108.9-175.3-166.690.9000108.8
433I34.4Very low31.2Very low120 Ų120132.8 Ų132.862%0.61575%0.751SS**  trans-92.8116.2-175.3-56.2177.9000110.3M435I433-M435 HydrophobicContact CG2-CE 3.6Å; I433-M435 PolarHBondContact O-N 3.09Å; I433-M435 VanDerWaalsContact O-N 3.15Å
434D27.6Very low31.4Very low142 Ų142131.9 Ų131.976%0.75974%0.738SS**  trans-64.4107.6172.1-84-41.3000111.6N436D434-N436 PolarHBondContact O-N 3.42Å
435M31.4Very low31.4Very low161 Ų161125.4 Ų125.479%0.79370%0.703SS**  trans-93.384.8174.6-79.4-71.8141.800111.3I433 S437I433-M435 HydrophobicContact CG2-CE 3.6Å; I433-M435 PolarHBondContact O-N 3.09Å; I433-M435 VanDerWaalsContact O-N 3.15Å; M435-S437 PolarHBondContact O-N 3.32Å; M435-S437 VanDerWaalsContact O-N 3.13Å
436N30.2Very low31.5Very low151 Ų151123.1 Ų123.181%0.80770%0.696SS**  trans-59.5111.7170.7-95.8-59.2000110.9D434 S438D434-N436 PolarHBondContact O-N 3.42Å; N436-S438 PolarHBondContact O-N 3.36Å
437S31.1Very low31.5Very low103 Ų103118.8 Ų118.872%0.7267%0.668SS**  trans-77.774-169.541.70000113.7M435 L439M435-S437 PolarHBondContact O-N 3.32Å; M435-S437 VanDerWaalsContact O-N 3.13Å; S437-L439 PolarHBondContact O-N 2.93Å
438S31.5Very low31.7Very low111 Ų111117.2 Ų117.278%0.77665%0.654SS**  trans-75.178.6174.563.20000113.1N436 S440N436-S438 PolarHBondContact O-N 3.36Å; S438-S440 PolarHBondContact O-N 3.08Å
439L32.9Very low31.7Very low158 Ų158119.6 Ų119.683%0.82765%0.649SS**  trans-56.3122.5172.5-85.774.6000110.5S437 A441S437-L439 PolarHBondContact O-N 2.93Å; L439-A441 PolarHBondContact O-N 2.81Å
440S29.2Very low31.8Very low84 Ų84119.4 Ų119.459%0.58765%0.648SS**  trans-71.1126.5-179.3-78.60000111.5S438 H442S438-S440 PolarHBondContact O-N 3.08Å; S440-H442 PolarHBondContact O-N 3.41Å
441A31.1Very low32.1Very low70 Ų70116.7 Ų116.758%0.57963%0.633SS**THydrogen-bonded Turntrans-76.133.5-162.600000116.2L439 I444L439-A441 PolarHBondContact O-N 2.81Å; A441-I444 HydrophobicContact CB-CD1 4.42Å
442H35.2Very low32.1Very low138 Ų138112.8 Ų112.864%0.63963%0.626SS**THydrogen-bonded Turntrans-119.1-14.3-172.8-71.8-58.7000115.7S440S440-H442 PolarHBondContact O-N 3.41Å
443I31.3Very low32.2Very low107 Ų107111.3 Ų111.355%0.54962%0.623SS.*  trans-130.589.4162.5-56.1-175.1000108.2Q735 Y736I443-Q735 WeakPolarHBondContact CD1-O 3.11Å; I443-Y736 HydrophobicContact CD1-CD2 4.38Å
444I30.6Very low32.2Very low87 Ų87114 Ų11445%0.44663%0.633SS.*  trans-113.693.4171.9-56.2179.4000107.6A441 P446A441-I444 HydrophobicContact CB-CD1 4.42Å; I444-P446 WeakPolarHBondContact O-CD 3.33Å
445N33.8Very low32.2Very low33 Ų33116.6 Ų116.618%0.17664%0.641CS.*  trans-69.6117.3161.5-178.8-1.6000107.7A447 L448 V677N445-A447 PolarHBondContact O-N 3.18Å; N445-A447 WeakPolarHBondContact OD1-CB 3.42Å; N445-A447 PolarHBondContact OD1-N 3.01Å; N445-A447 VanDerWaalsContact OD1-N 3.09Å; N445-L448 HydrophobicContact CB-CD1 4.13Å; N445-L448 HydrophobicContact CB-CG 4.14Å; N445-L448 PolarHBondContact O-N 3.29Å; N445-V677 PolarHBondContact ND2-O 2.85Å; N445-V677 PolarHBondContact OD1-O 3.12Å
446P31.6Very low32.4Very low98 Ų98114.4 Ų114.464%0.63664%0.636SS**G310 helixtrans-59.9-27.9-179.723.9-33.6000112.5I444 L448 R449I444-P446 WeakPolarHBondContact O-CD 3.33Å; P446-L448 PolarHBondContact O-N 3.01Å; P446-L448 VanDerWaalsContact O-N 3.1Å; P446-R449 PolarHBondContact O-N 2.96Å; P446-R449 VanDerWaalsContact O-N 3.14Å
447A31.3Very low32.3Very low25 Ų25114.6 Ų114.621%0.20764%0.637CS.*G310 helixtrans-65.6-10177.100000114.5N445N445-A447 PolarHBondContact O-N 3.18Å; N445-A447 WeakPolarHBondContact OD1-CB 3.42Å; N445-A447 PolarHBondContact OD1-N 3.01Å; N445-A447 VanDerWaalsContact OD1-N 3.09Å
448L33.6Very low32.2Very low88 Ų88113.2 Ų113.246%0.46164%0.639SS.*G310 helixtrans-95.8-5.8176-62.9179.2000113.7N445 P446 I499N445-L448 HydrophobicContact CB-CD1 4.13Å; N445-L448 HydrophobicContact CB-CG 4.14Å; N445-L448 PolarHBondContact O-N 3.29Å; P446-L448 PolarHBondContact O-N 3.01Å; P446-L448 VanDerWaalsContact O-N 3.1Å; L448-I499 HydrophobicContact CD2-CD1 4.25Å
449R34Very low32.1Very low173 Ų173118.2 Ų118.265%0.65364%0.643SS**THydrogen-bonded Turntrans-78.8-30177.3-77.5-166.9167.1-153.4-5.1113.6P446 L451 S452P446-R449 PolarHBondContact O-N 2.96Å; P446-R449 VanDerWaalsContact O-N 3.14Å; R449-L451 VanDerWaalsContact C-N 3.29Å; R449-L451 PolarHBondContact O-N 3.23Å; R449-S452 WeakPolarHBondContact O-CB 3.4Å; R449-S452 PolarHBondContact O-N 3.25Å
450D36Very low31.8Very low146 Ų146117.5 Ų117.578%0.78164%0.638SS**THydrogen-bonded Turntrans-78.5-9.5-174.5-62.3-30.6000113.9S452D450-S452 VanDerWaalsContact C-N 3.28Å
451L35.2Very low31.8Very low111 Ų111118.7 Ų118.758%0.58165%0.646SS**THydrogen-bonded Turntrans-82.9-0.3172.5-92.267.4000113.4R449R449-L451 VanDerWaalsContact C-N 3.29Å; R449-L451 PolarHBondContact O-N 3.23Å
452S31.3Very low31.7Very low99 Ų99122.7 Ų122.769%0.69265%0.653SS**SBendtrans-87.70.2-168.6-168.40000115.8R449 D450R449-S452 WeakPolarHBondContact O-CB 3.4Å; R449-S452 PolarHBondContact O-N 3.25Å; D450-S452 VanDerWaalsContact C-N 3.28Å
453V33.8Very low31.4Very low133 Ų133120.7 Ų120.781%0.80665%0.654SS**  trans-142.272.5-176.8-166.10000112.2
454Q32.9Very low31.3Very low175 Ų175121.9 Ų121.982%0.81867%0.666SS**  trans-146.773165.4-117.7166.91600112.7V456Q454-V456 HydrophobicContact CB-CG2 4.38Å; Q454-V456 HydrophobicContact CG-CG2 4.11Å; Q454-V456 PolarHBondContact O-N 2.92Å; Q454-V456 VanDerWaalsContact O-N 3.11Å
455Q28.3Very low31.4Very low197 Ų197123.8 Ų123.892%0.92167%0.674SS**  trans-73.294.1168.7-173.9178.416.100109.3
456V35.5Very low31.3Very low116 Ų116126 Ų12670%0.70369%0.691SS**  trans-120.5134.3178.5-166.10000109.3Q454Q454-V456 HydrophobicContact CB-CG2 4.38Å; Q454-V456 HydrophobicContact CG-CG2 4.11Å; Q454-V456 PolarHBondContact O-N 2.92Å; Q454-V456 VanDerWaalsContact O-N 3.11Å
457N29.2Very low31.7Very low154 Ų154128.9 Ų128.982%0.82471%0.706SS**  trans-60.2142.5-174-75.3-5.5000112.4Y459N457-Y459 PolarHBondContact O-N 2.88Å
458G27.3Very low32Very low74 Ų74132.3 Ų132.376%0.76373%0.728SS**  trans-67128.2-161.200000115.6
459Y30.3Very low31.8Very low217 Ų217130.1 Ų130.185%0.85172%0.72SS**  trans-129.8142.6145.8-83.6-84.8000108.3N457 S461N457-Y459 PolarHBondContact O-N 2.88Å; Y459-S461 VanDerWaalsContact C-N 3.35Å; Y459-S461 PolarHBondContact O-N 3.15Å
460I27.5Very low31.8Very low142 Ų142127 Ų12773%0.72872%0.722SS**  trans-7789.4178.4-59.3173.9000107.9H462I460-H462 VanDerWaalsContact C-N 3.3Å; I460-H462 PolarHBondContact O-CD2 3.23Å; I460-H462 PolarHBondContact O-N 2.9Å
461S28.2Very low31.7Very low109 Ų109128.9 Ų128.976%0.76272%0.724SS**  trans-72.685.1175.5-72.90000110.6Y459 C463Y459-S461 VanDerWaalsContact C-N 3.35Å; Y459-S461 PolarHBondContact O-N 3.15Å; S461-C463 PolarHBondContact O-N 3.38Å
462H28.6Very low31.7Very low154 Ų154132.8 Ų132.871%0.71374%0.736SS**  trans-52.7120.6170.8-59.9-85.9000110I460 T464I460-H462 VanDerWaalsContact C-N 3.3Å; I460-H462 PolarHBondContact O-CD2 3.23Å; I460-H462 PolarHBondContact O-N 2.9Å; H462-T464 PolarHBondContact O-N 2.81Å
463C28.5Very low31.7Very low97 Ų97132 Ų13266%0.65574%0.736SS**  trans-68.797.2173.6-730000109.4S461 M465S461-C463 PolarHBondContact O-N 3.38Å; C463-M465 VanDerWaalsContact C-N 3.33Å; C463-M465 PolarHBondContact O-N 3.27Å
464T30.5Very low31.6Very low132 Ų132132.9 Ų132.981%0.8174%0.736SS**  trans-63.990.1179.2-55.60000110.6H462H462-T464 PolarHBondContact O-N 2.81Å
465M32.1Very low31.7Very low126 Ų126131.2 Ų131.262%0.62174%0.737SS**  trans-54.1136.7167.3-72-68.6102.700109.7C463C463-M465 VanDerWaalsContact C-N 3.33Å; C463-M465 PolarHBondContact O-N 3.27Å
466P31.4Very low31.8Very low81 Ų81128.5 Ų128.553%0.52674%0.735SS.*  trans-59.3145.9175.824.9-32.8000110.3S468 C469P466-S468 PolarHBondContact O-N 3.08Å; P466-C469 PolarHBondContact O-N 2.83Å
467V41.2Very low31.5Very low157 Ų157126.5 Ų126.595%0.95274%0.737SS**THydrogen-bonded Turntrans-65.3-9.5-169.9-163.60000112.8
468S36.4Very low31.5Very low97 Ų97125.4 Ų125.468%0.67874%0.742SS**THydrogen-bonded Turntrans-911.4175.348.20000115.3P466 P470P466-S468 PolarHBondContact O-N 3.08Å; S468-P470 WeakPolarHBondContact O-CD 3.45Å
469C29.3Very low31.8Very low43 Ų43125.9 Ų125.929%0.29174%0.739SS.*  trans-66.6119.2176.5-81.40000112.1P466 F471 K472P466-C469 PolarHBondContact O-N 2.83Å; C469-F471 PolarHBondContact O-N 2.69Å; C469-K472 PolarHBondContact O-N 3.17Å
470P33.5Very low31.8Very low106 Ų106122 Ų12269%0.68874%0.743SS**G310 helixtrans-68.3-10.2-175.627.5-35.4000114.4S468 K472S468-P470 WeakPolarHBondContact O-CD 3.45Å; P470-K472 VanDerWaalsContact C-N 3.25Å; P470-K472 PolarHBondContact O-N 2.98Å
471F34.5Very low32.2Very low186 Ų186122.4 Ų122.482%0.81675%0.745SS**G310 helixtrans-75.70.3179.5-76.8-80.4000115.3C469C469-F471 PolarHBondContact O-N 2.69Å
472K34.7Very low32.3Very low193 Ų193126.9 Ų126.984%0.83975%0.751SS**G310 helixtrans-91-4.3-179.3-147.5170.3-176.1178.40114.6C469 P470 N474C469-K472 PolarHBondContact O-N 3.17Å; P470-K472 VanDerWaalsContact C-N 3.25Å; P470-K472 PolarHBondContact O-N 2.98Å; K472-N474 PolarHBondContact O-N 3.44Å
473A32.8Very low32.7Very low84 Ų84126.4 Ų126.469%0.69476%0.758SS**SBendtrans-9769.3-176.200000113.3
474N30.9Very low33Very low151 Ų151128.9 Ų128.981%0.80777%0.765SS**SBendtrans177.5-5.6148-104.3-1.3000115.8K472 T476K472-N474 PolarHBondContact O-N 3.44Å; N474-T476 PolarHBondContact O-N 3.3Å
475V35.2Very low33.1Very low139 Ų139131.8 Ų131.884%0.84277%0.767SS**  trans-8462.2-175-164.10000112.3
476T30.3Very low33.3Very low141 Ų141133.8 Ų133.887%0.86577%0.774SS**  trans-135.476.7167.144.50000108.4N474N474-T476 PolarHBondContact O-N 3.3Å
477G30Very low33.5Very low73 Ų73135.1 Ų135.175%0.75378%0.777SS**  trans-172.987.8-175.900000110.7A479G477-A479 PolarHBondContact O-N 3.48Å
478S29.1Very low33.7Very low132 Ų132130.7 Ų130.792%0.92375%0.75SS**  trans-77.8100.9-177.351.10000111.7
479A33.2Very low34Very low84 Ų84128.1 Ų128.169%0.69474%0.738SS**  trans-140.5121.8171.200000110.8G477 I481G477-A479 PolarHBondContact O-N 3.48Å; A479-I481 PolarHBondContact O-N 3.42Å
480S29.4Very low34.8Very low135 Ų135131.4 Ų131.494%0.94475%0.752SS**  trans-74.4112.3-178.2-61.20000111.8
481I36.1Very low35.3Very low151 Ų151133.3 Ų133.377%0.77475%0.752SS**  trans-108.1132.5168.5-62177.5000108.4A479 V483A479-I481 PolarHBondContact O-N 3.42Å; I481-V483 PolarHBondContact O-N 3.08Å
482K30.7Very low36Very low203 Ų203124.7 Ų124.788%0.88372%0.715SS**PPolyproline II helixtrans-72.3123.2-180-64.3178.8-179.7178.30109.5
483V37.4Very low36.4Very low143 Ų143121.4 Ų121.487%0.86770%0.697SS**PPolyproline II helixtrans-78.5124.1176.3178.10000109.5I481I481-V483 PolarHBondContact O-N 3.08Å
484D34.2Very low37Very low150 Ų150121.4 Ų121.480%0.80269%0.692SS**PPolyproline II helixtrans-97.3154.3164-152.5-17.6000109.9H486D484-H486 PolarHBondContact O-N 3.15Å; D484-H486 VanDerWaalsContact O-N 3.15Å
485K31.8Very low37.7Very low193 Ų193118.7 Ų118.784%0.83968%0.676SS**SBendtrans-77.1102.7-163-77-176.2172.9-177.90113.4
486H37.6Very low38.3Very low167 Ų167114.5 Ų114.577%0.77365%0.649SS**  trans-155.830.2158.6-129.4-71.2000116.6D484 V488D484-H486 PolarHBondContact O-N 3.15Å; D484-H486 VanDerWaalsContact O-N 3.15Å; H486-V488 PolarHBondContact O-N 2.97Å
487D34.3Very low38.8Very low110 Ų110111.2 Ų111.259%0.58864%0.636SS**  trans-68.4119.1174.5-168.9-1000111.3G489 I490D487-G489 PolarHBondContact OD1-N 3.25Å; D487-I490 PolarHBondContact OD1-N 2.97Å; D487-I490 WeakPolarHBondContact OD2-CD1 3.41Å
488V46.7Very low39.4Very low63 Ų63110.3 Ų110.338%0.38263%0.626SS.*  trans-131.3-4.3-177.5172.20000110H486 R733H486-V488 PolarHBondContact O-N 2.97Å; V488-R733 PolarHBondContact O-NH1 3.12Å; V488-R733 VanDerWaalsContact O-NH1 3.11Å; V488-R733 PolarHBondContact O-NH2 2.82Å
489G43.1Very low40.2Very low43 Ų43105.5 Ų105.544%0.44359%0.59SS.*SBendtrans-118-16.2-162.600000116.6D487D487-G489 PolarHBondContact OD1-N 3.25Å
490I44.7Very low40.8Very low113 Ų113107.1 Ų107.158%0.57959%0.591SS**SBendtrans-92.6-43.5-166.9-60.9-176.1000113.1D487 S492 R493D487-I490 PolarHBondContact OD1-N 2.97Å; D487-I490 WeakPolarHBondContact OD2-CD1 3.41Å; I490-S492 PolarHBondContact O-N 2.81Å; I490-R493 PolarHBondContact O-N 2.69Å
491E45.1Very low41.5Very low145 Ų145105.2 Ų105.268%0.67856%0.564SS**Hα-helixtrans-64.4-34.1-168.3-63.1-173136.500115.1R493 S494E491-R493 PolarHBondContact O-N 3.15Å; E491-S494 WeakPolarHBondContact O-CB 3.22Å; E491-S494 PolarHBondContact O-N 3.3Å
492S48.5Very low41.9Very low6 Ų6106.4 Ų106.44%0.04256%0.559CS.*Hα-helixtrans-55.1-29.2179.6-45.60000112.8I490 E667 R733I490-S492 PolarHBondContact O-N 2.81Å; S492-E667 WeakPolarHBondContact CB-OE1 3.21Å; S492-E667 PolarHBondContact OG-OE1 3.37Å; S492-R733 PolarHBondContact OG-NH1 3.45Å
493R42.8Very low42.2Very low124 Ų12498 Ų9847%0.46853%0.525SS..Hα-helixtrans-77.3-26.4-178.1-59.1-176.3179.4-171.31.2112.4I490 E491 L496 A497 I538I490-R493 PolarHBondContact O-N 2.69Å; E491-R493 PolarHBondContact O-N 3.15Å; R493-L496 PolarHBondContact O-N 2.92Å; R493-A497 PolarHBondContact O-N 3.49Å; R493-I538 PolarHBondContact NH2-O 3.47Å
494S45.6Very low42.1Very low83 Ų8394 Ų9458%0.5850%0.504SS*.Hα-helixtrans-70.1-35.9178.7-58.40000112.3E491 L496 A497E491-S494 WeakPolarHBondContact O-CB 3.22Å; E491-S494 PolarHBondContact O-N 3.3Å; S494-L496 PolarHBondContact O-N 3.02Å; S494-A497 VanDerWaalsContact O-CB 3.32Å; S494-A497 WeakPolarHBondContact O-CB 3.23Å; S494-A497 PolarHBondContact O-N 2.98Å; S494-A497 VanDerWaalsContact O-N 3.08Å
495I46Very low42.5Very low94 Ų9488.7 Ų88.748%0.48248%0.484SS..Hα-helixtrans-59.2-35.3178.7-56.9175.3000111.1
496L46.6Very low42.8Very low52 Ų5285.7 Ų85.727%0.27248%0.484SS..THydrogen-bonded Turntrans-89.8-3.3179.1-115.375.6000114.7R493 S494 G498 I499 F666R493-L496 PolarHBondContact O-N 2.92Å; S494-L496 PolarHBondContact O-N 3.02Å; L496-G498 PolarHBondContact O-N 3.16Å; L496-I499 HydrophobicContact CD1-CD1 3.81Å; L496-I499 HydrophobicContact CG-CB 4.18Å; L496-I499 HydrophobicContact CG-CD1 4Å; L496-I499 HydrophobicContact CG-CG1 4.27Å; L496-I499 PolarHBondContact O-N 3.49Å; L496-F666 HydrophobicContact CD1-CE2 4.04Å; L496-F666 HydrophobicContact CD1-CZ 4Å; L496-F666 HydrophobicContact CD2-CD2 4.32Å; L496-F666 HydrophobicContact CD2-CE2 3.56Å; L496-F666 HydrophobicContact CD2-CZ 4.11Å; L496-F666 HydrophobicContact CG-CE2 4.3Å; L496-F666 HydrophobicContact CG-CZ 4.42Å
497A42.8Very low42.7Very low72 Ų7280.9 Ų80.960%0.59546%0.464SS*.THydrogen-bonded Turntrans-62.6-25.8-178.600000113.2R493 S494R493-A497 PolarHBondContact O-N 3.49Å; S494-A497 VanDerWaalsContact O-CB 3.32Å; S494-A497 WeakPolarHBondContact O-CB 3.23Å; S494-A497 PolarHBondContact O-N 2.98Å; S494-A497 VanDerWaalsContact O-N 3.08Å
498G41.1Very low42.6Very low53 Ų5385.2 Ų85.255%0.54647%0.472SS..THydrogen-bonded Turntrans-83.9-12.5172.100000115.1L496L496-G498 PolarHBondContact O-N 3.16Å
499I46Very low42.4Very low31 Ų3189 Ų8916%0.15950%0.495CS..SBendtrans-97.2102.1-178.5-47.2-172.5000108.7L448 L496 Y501L448-I499 HydrophobicContact CD2-CD1 4.25Å; L496-I499 HydrophobicContact CD1-CD1 3.81Å; L496-I499 HydrophobicContact CG-CB 4.18Å; L496-I499 HydrophobicContact CG-CD1 4Å; L496-I499 HydrophobicContact CG-CG1 4.27Å; L496-I499 PolarHBondContact O-N 3.49Å; I499-Y501 PolarHBondContact O-N 3.04Å
500T45.3Very low42.1Very low118 Ų11897.5 Ų97.572%0.72451%0.514SS*.  trans-63.8106.7177.945.30000110.9R502T500-R502 PolarHBondContact O-N 3.09Å; T500-R502 VanDerWaalsContact O-N 3.08Å
501Y45Very low41.7Very low95 Ų9596.9 Ų96.937%0.37351%0.512SS..  trans-63113.2176178.2-108.2000110.1I499 P503 G543 Y545I499-Y501 PolarHBondContact O-N 3.04Å; Y501-P503 HydrophobicContact CD1-CG 4.42Å; Y501-P503 HydrophobicContact CE1-CG 3.65Å; Y501-G543 PolarHBondContact OH-O 3.11Å; Y501-Y545 HydrophobicContact CE2-CE1 4.21Å; Y501-Y545 AromaticContact CE2-CZ 3.98Å
502R44Very low41.6Very low176 Ų17698.2 Ų98.266%0.66451%0.512SS*.  trans-124.6106.4179.8-165.1172.7-172.3165.92.5108.7T500 S504T500-R502 PolarHBondContact O-N 3.09Å; T500-R502 VanDerWaalsContact O-N 3.08Å; R502-S504 PolarHBondContact O-N 3.14Å
503P36.7Very low40.9Very low27 Ų27104.6 Ų104.618%0.17554%0.541CS..  trans-52.2138.9175.5-26.432.9000111.1Y501 G505 L507Y501-P503 HydrophobicContact CD1-CG 4.42Å; Y501-P503 HydrophobicContact CE1-CG 3.65Å; P503-G505 PolarHBondContact O-N 3.32Å; P503-L507 HydrophobicContact CB-CD2 3.85Å; P503-L507 HydrophobicContact CG-CD2 3.79Å
504S37.1Very low40.6Very low60 Ų60106.8 Ų106.842%0.4255%0.554SS.*SBendtrans-79.736.3-168.4-46.50000114.1R502 A682R502-S504 PolarHBondContact O-N 3.14Å; S504-A682 WeakPolarHBondContact OG-CB 3.4Å
505G42.3Very low39.8Very low37 Ų37106.5 Ų106.538%0.38155%0.55SS.*SBendtrans-145.9169-178.900000112.9P503 L507P503-G505 PolarHBondContact O-N 3.32Å; G505-L507 PolarHBondContact O-N 3.46Å
506P36.4Very low39.5Very low130 Ų130108.8 Ų108.884%0.84457%0.569SS**  trans-7292.317929.9-34.3000110.9R508P506-R508 PolarHBondContact O-N 2.79Å
507L36.1Very low38.9Very low66 Ų66111.3 Ų111.335%0.34659%0.591SS.*  trans-48.8125.9178.5-60.6173.7000111.8P503 G505 Y512P503-L507 HydrophobicContact CB-CD2 3.85Å; P503-L507 HydrophobicContact CG-CD2 3.79Å; G505-L507 PolarHBondContact O-N 3.46Å; L507-Y512 HydrophobicContact CD1-CE2 4.29Å
508R33.4Very low38.7Very low201 Ų201111 Ų11176%0.75858%0.582SS**  trans-94150.3162.9-74.5-171.2160.6116.8-1.4109.1P506 R510 D511P506-R508 PolarHBondContact O-N 2.79Å; R508-R510 PolarHBondContact O-N 3.43Å; R508-D511 PolarHBondContact N-OD2 3.47Å; R508-D511 WeakPolarHBondContact O-CB 3.46Å; R508-D511 PolarHBondContact O-N 3.15Å
509V42.2Very low38.3Very low143 Ų143112.9 Ų112.987%0.86758%0.579SS**G310 helixtrans-62.8-15.7-172.6179.10000113.3D511V509-D511 VanDerWaalsContact C-N 3.34Å
510R35.8Very low37.8Very low221 Ų221116 Ų11683%0.83460%0.601SS**G310 helixtrans-73.1-21.4171.9-75.7-173.4169.8-177.3-3.6114.1R508 Y512 Q513R508-R510 PolarHBondContact O-N 3.43Å; R510-Y512 PolarHBondContact O-N 3.38Å; R510-Q513 PolarHBondContact O-N 2.85Å; R510-Q513 VanDerWaalsContact O-N 3.07Å
511D37.3Very low37.5Very low100 Ų100116.6 Ų116.654%0.53560%0.6SS.*G310 helixtrans-74.1-12.4-167.3-51.2-15.4000112.9R508 V509R508-D511 PolarHBondContact N-OD2 3.47Å; R508-D511 WeakPolarHBondContact O-CB 3.46Å; R508-D511 PolarHBondContact O-N 3.15Å; V509-D511 VanDerWaalsContact C-N 3.34Å
512Y43.5Very low37.7Very low173 Ų173115.1 Ų115.168%0.67860%0.604SS**G310 helixtrans-83.1-8.7172.5-76.3-78.4000114.1L507 R510L507-Y512 HydrophobicContact CD1-CE2 4.29Å; R510-Y512 PolarHBondContact O-N 3.38Å
513Q32.8Very low38.5Very low140 Ų140111.5 Ų111.565%0.65460%0.597SS**SBendtrans-98.1103.1174.5-169156.75.100109R510 P515R510-Q513 PolarHBondContact O-N 2.85Å; R510-Q513 VanDerWaalsContact O-N 3.07Å; Q513-P515 VanDerWaalsContact O-CD 3.25Å; Q513-P515 WeakPolarHBondContact O-CD 3.16Å
514F36.7Very low40.4Very low171 Ų171115 Ų11575%0.7561%0.607SS**  trans-44.9118.9157.9-81.7-83.8000107.5T516F514-T516 PolarHBondContact O-N 3.09Å
515P29.2Very low42.9Very low76 Ų76113 Ų11349%0.49459%0.591SS.*  trans-67.7107.3-177.6-1931.4000108.3Q513 S517 V518Q513-P515 VanDerWaalsContact O-CD 3.25Å; Q513-P515 WeakPolarHBondContact O-CD 3.16Å; P515-S517 PolarHBondContact O-N 3.41Å; P515-V518 HydrophobicContact CB-CG2 3.77Å; P515-V518 HydrophobicContact CG-CG2 3.98Å; P515-V518 VanDerWaalsContact O-CG2 3.31Å; P515-V518 WeakPolarHBondContact O-CG2 2.99Å; P515-V518 PolarHBondContact O-N 2.91Å
516T38.8Very low45.3Very low142 Ų142111.2 Ų111.287%0.87157%0.573SS**THydrogen-bonded Turntrans-64.5-1.8168.243.80000112F514F514-T516 PolarHBondContact O-N 3.09Å
517S33.9Very low47.9Very low105 Ų105105 Ų10573%0.73453%0.533SS*.THydrogen-bonded Turntrans-115.731.9167.855.70000113.9P515 N519P515-S517 PolarHBondContact O-N 3.41Å; S517-N519 PolarHBondContact O-N 2.84Å; S517-N519 VanDerWaalsContact O-N 3.13Å
518V38.4Very low50.7Low67 Ų67102 Ų10241%0.40652%0.516SS..  trans-57.6122.1163.5-177.30000107.5P515P515-V518 HydrophobicContact CB-CG2 3.77Å; P515-V518 HydrophobicContact CG-CG2 3.98Å; P515-V518 VanDerWaalsContact O-CG2 3.31Å; P515-V518 WeakPolarHBondContact O-CG2 2.99Å; P515-V518 PolarHBondContact O-N 2.91Å
519N32.9Very low53.4Low91 Ų9192.5 Ų92.549%0.48748%0.481SS..  trans-57.5121.5172.2-179.4-32.8000108.4S517 N521 S522S517-N519 PolarHBondContact O-N 2.84Å; S517-N519 VanDerWaalsContact O-N 3.13Å; N519-N521 PolarHBondContact O-N 3.4Å; N519-N521 WeakPolarHBondContact OD1-CB 3.45Å; N519-N521 PolarHBondContact OD1-N 2.83Å; N519-N521 VanDerWaalsContact OD1-N 3.08Å; N519-S522 WeakPolarHBondContact O-CB 3.44Å; N519-S522 PolarHBondContact O-N 3.07Å
520P36.7Very low55.7Low98 Ų9886.3 Ų86.364%0.63645%0.447SS*.THydrogen-bonded Turntrans-64.2-8.9-17225.6-35.2000114.1L523P520-L523 WeakPolarHBondContact O-CD2 3.38Å; P520-L523 WeakPolarHBondContact O-CG 3.04Å
521N38.1Very low58.2Low130 Ų13078 Ų7870%0.69542%0.417SS*.THydrogen-bonded Turntrans-83.6-14171.7-61.4-24.5000113.3N519 L523N519-N521 PolarHBondContact O-N 3.4Å; N519-N521 WeakPolarHBondContact OD1-CB 3.45Å; N519-N521 PolarHBondContact OD1-N 2.83Å; N519-N521 VanDerWaalsContact OD1-N 3.08Å; N521-L523 VanDerWaalsContact C-N 3.32Å; N521-L523 PolarHBondContact O-N 3.13Å
522S48.8Very low60.5Low64 Ų6475.6 Ų75.645%0.44840%0.404SS..  trans-93.951.9178-170.60000111.7N519 W524N519-S522 WeakPolarHBondContact O-CB 3.44Å; N519-S522 PolarHBondContact O-N 3.07Å; S522-W524 PolarHBondContact O-N 2.81Å; S522-W524 VanDerWaalsContact O-N 3.07Å
523L62.3Low62.2Low100 Ų10070.7 Ų70.752%0.52439%0.39SS..  trans-69.4103.2178.4-60.7176.9000110.5P520 N521P520-L523 WeakPolarHBondContact O-CD2 3.38Å; P520-L523 WeakPolarHBondContact O-CG 3.04Å; N521-L523 VanDerWaalsContact C-N 3.32Å; N521-L523 PolarHBondContact O-N 3.13Å
524W76.2Confident63.9Low101 Ų10171 Ų7138%0.38340%0.396SS..  trans-57.4136164.4-58.2104.6000109.6S522 L541 E661 W663S522-W524 PolarHBondContact O-N 2.81Å; S522-W524 VanDerWaalsContact O-N 3.07Å; W524-L541 VanDerWaalsContact C-CD1 3.45Å; W524-L541 HydrophobicContact CB-CD1 3.85Å; W524-L541 WeakPolarHBondContact O-CD1 3.19Å; W524-E661 VanDerWaalsContact CH2-OE1 3.24Å; W524-E661 WeakPolarHBondContact CH2-OE1 3.18Å; W524-E661 WeakPolarHBondContact CZ3-OE1 3.33Å; W524-W663 AromaticContact CD2-NE1 3.94Å; W524-W663 AromaticContact CE3-CD1 3.46Å; W524-W663 VanDerWaalsContact CE3-CD1 3.46Å; W524-W663 HydrophobicContact CE3-CG 4.23Å; W524-W663 AromaticContact CE3-NE1 3.43Å; W524-W663 AromaticContact CH2-NE1 3.95Å; W524-W663 AromaticContact CZ3-CD1 3.75Å; W524-W663 AromaticContact CZ3-NE1 3.43Å
525I89Confident65.5Low17 Ų1764.8 Ų64.89%0.08737%0.368CS..BIsolated β-bridgetrans-128149.7179.158.6176.2000110.7A527 E531 D532 R653 P654 R655I525-A527 PolarHBondContact O-N 3.43Å; I525-E531 CarbonylContact C-O 3.54Å; I525-E531 WeakPolarHBondContact CA-O 3.4Å; I525-D532 HydrophobicContact CG2-CB 4.21Å; I525-R653 HydrophobicContact CD1-CB 3.69Å; I525-P654 WeakPolarHBondContact CD1-O 3.41Å; I525-R655 HydrophobicContact CD1-CG 4.06Å
526C92.1Very high67Low0 Ų063.8 Ų63.80%036%0.36CS..  trans-62.9123.3174.51720000110F528 C529 G530 E531 L541 W663 H665C526-F528 PolarHBondContact O-N 3.15Å; C526-F528 VanDerWaalsContact O-N 3.15Å; C526-F528 PolarHBondContact SG-N 3.01Å; C526-F528 VanDerWaalsContact SG-N 3.44Å; C526-C529 VanDerWaalsContact CB-SG 3.51Å; C526-C529 PolarHBondContact O-N 3.21Å; C526-C529 PolarHBondContact SG-N 2.92Å; C526-C529 VanDerWaalsContact SG-N 3.41Å; C526-G530 VanDerWaalsContact O-CA 3.29Å; C526-G530 WeakPolarHBondContact O-CA 3.29Å; C526-G530 PolarHBondContact O-N 3.4Å; C526-E531 PolarHBondContact N-O 3.29Å; C526-L541 HydrophobicContact CB-CD2 3.52Å; C526-W663 CarbonylContact C-O 3.46Å; C526-W663 VanDerWaalsContact CA-O 3.31Å; C526-W663 WeakPolarHBondContact CA-O 3.47Å; C526-H665 VanDerWaalsContact CB-ND1 3.31Å; C526-H665 WeakPolarHBondContact CB-ND1 3.12Å
527A92.3Very high68.3Low0 Ų065.7 Ų65.70%036%0.359CS..THydrogen-bonded Turntrans-64.9-22.5-178.200000113.1I525 R655 V662 W663 F664 L690I525-A527 PolarHBondContact O-N 3.43Å; A527-R655 HydrophobicContact CB-CB 4.15Å; A527-R655 WeakPolarHBondContact O-CD 3.42Å; A527-R655 PolarHBondContact O-NH1 2.89Å; A527-V662 HydrophobicContact CB-CB 4.21Å; A527-V662 HydrophobicContact CB-CG1 4.04Å; A527-W663 PolarHBondContact N-O 3.07Å; A527-F664 HydrophobicContact CB-CD1 4.15Å; A527-F664 HydrophobicContact CB-CE1 3.61Å; A527-F664 HydrophobicContact CB-CZ 4.05Å; A527-L690 HydrophobicContact CB-CD1 4.02Å; A527-L690 HydrophobicContact CB-CD2 4.32Å; A527-L690 VanDerWaalsContact O-CD1 3.25Å; A527-L690 WeakPolarHBondContact O-CD1 3.1Å
528F93.4Very high70.3Confident1 Ų161.2 Ų61.20%0.00433%0.327CS..THydrogen-bonded Turntrans-78.2-63.3169.5-64.1-46.8000113.5C526 R655 F664 C668 V669 A672 T675 A689 L690 A693 G705 I707C526-F528 PolarHBondContact O-N 3.15Å; C526-F528 VanDerWaalsContact O-N 3.15Å; C526-F528 PolarHBondContact SG-N 3.01Å; C526-F528 VanDerWaalsContact SG-N 3.44Å; F528-R655 PolarHBondContact O-NH1 2.91Å; F528-F664 HydrophobicContact CB-CD1 4.39Å; F528-F664 HydrophobicContact CD1-CD1 4.43Å; F528-F664 AromaticContact CD1-CE1 3.96Å; F528-F664 HydrophobicContact CD1-CE1 3.96Å; F528-F664 AromaticContact CD2-CD1 3.19Å; F528-F664 HydrophobicContact CD2-CD1 3.19Å; F528-F664 AromaticContact CD2-CE1 3.46Å; F528-F664 HydrophobicContact CD2-CE1 3.46Å; F528-F664 VanDerWaalsContact CD2-CE1 3.46Å; F528-F664 HydrophobicContact CD2-CG 4.19Å; F528-F664 AromaticContact CE1-CE1 3.9Å; F528-F664 HydrophobicContact CE1-CE1 3.9Å; F528-F664 AromaticContact CE2-CD1 3.39Å; F528-F664 HydrophobicContact CE2-CD1 3.39Å; F528-F664 AromaticContact CE2-CE1 3.35Å; F528-F664 HydrophobicContact CE2-CE1 3.35Å; F528-F664 HydrophobicContact CE2-CG 4.21Å; F528-F664 HydrophobicContact CE2-CZ 4.18Å; F528-F664 AromaticContact CG-CD1 3.76Å; F528-F664 HydrophobicContact CG-CD1 3.76Å; F528-F664 AromaticContact CG-CE1 3.76Å; F528-F664 HydrophobicContact CG-CE1 3.76Å; F528-F664 HydrophobicContact CZ-CD1 4.14Å; F528-F664 AromaticContact CZ-CE1 3.6Å; F528-F664 HydrophobicContact CZ-CE1 3.6Å; F528-F664 HydrophobicContact CZ-CZ 4.2Å; F528-C668 HydrophobicContact CB-CB 4.32Å; F528-C668 HydrophobicContact CD2-CB 4.23Å; F528-C668 WeakPolarHBondContact CD2-O 3.42Å; F528-V669 HydrophobicContact CE2-CB 4.02Å; F528-V669 HydrophobicContact CE2-CG2 4.19Å; F528-A672 HydrophobicContact CE2-CB 3.76Å; F528-A672 HydrophobicContact CZ-CB 3.81Å; F528-T675 HydrophobicContact CZ-CG2 4.47Å; F528-A689 HydrophobicContact CE1-CB 4.26Å; F528-A689 HydrophobicContact CZ-CB 4.15Å; F528-L690 HydrophobicContact CD1-CD1 4.1Å; F528-L690 HydrophobicContact CE1-CB 4.25Å; F528-L690 HydrophobicContact CE1-CD1 4.31Å; F528-A693 HydrophobicContact CD1-CB 3.53Å; F528-A693 HydrophobicContact CE1-CB 4.08Å; F528-G705 CarbonylContact O-C 3.57Å; F528-G705 WeakPolarHBondContact O-CA 3.1Å; F528-I707 HydrophobicContact CB-CG2 4.04Å; F528-I707 HydrophobicContact CD1-CB 4.11Å; F528-I707 HydrophobicContact CD1-CG1 4.07Å; F528-I707 HydrophobicContact CD1-CG2 4.3Å; F528-I707 HydrophobicContact CD2-CG2 4.25Å; F528-I707 HydrophobicContact CE1-CD1 4.46Å; F528-I707 HydrophobicContact CE1-CG1 4Å; F528-I707 HydrophobicContact CG-CB 4.28Å; F528-I707 HydrophobicContact CG-CG1 4.48Å; F528-I707 HydrophobicContact CG-CG2 3.96Å; F528-I707 HydrophobicContact CZ-CG1 4.36Å
529C92Very high72Confident2 Ų258.9 Ų58.91%0.01432%0.317CS..THydrogen-bonded Turntrans-81-26.4-173.9750000114.5C526 E531 H665 H720C526-C529 VanDerWaalsContact CB-SG 3.51Å; C526-C529 PolarHBondContact O-N 3.21Å; C526-C529 PolarHBondContact SG-N 2.92Å; C526-C529 VanDerWaalsContact SG-N 3.41Å; C529-E531 HydrophobicContact CB-CG 4.37Å; C529-E531 PolarHBondContact SG-N 3.4Å; C529-H665 PolarHBondContact SG-CE1 3.15Å; C529-H665 PolarHBondContact SG-ND1 2.81Å; C529-H665 VanDerWaalsContact SG-ND1 3.38Å; C529-H720 HydrophobicContact CB-CB 4.43Å
530G89.8Confident74.4Confident14 Ų1457.2 Ų57.214%0.14431%0.311CS..  trans83.111.7-177.100000114.9C526C526-G530 VanDerWaalsContact O-CA 3.29Å; C526-G530 WeakPolarHBondContact O-CA 3.29Å; C526-G530 PolarHBondContact O-N 3.4Å
531E89Confident76.8Confident45 Ų4553.2 Ų53.221%0.2129%0.285CS..  trans-114163.6-178.6-38.1-85.7-161.700110I525 C526 C529 Y535 K703I525-E531 CarbonylContact C-O 3.54Å; I525-E531 WeakPolarHBondContact CA-O 3.4Å; C526-E531 PolarHBondContact N-O 3.29Å; C529-E531 HydrophobicContact CB-CG 4.37Å; C529-E531 PolarHBondContact SG-N 3.4Å; E531-Y535 HydrophobicContact CB-CD1 3.94Å; E531-Y535 HydrophobicContact CB-CD2 3.53Å; E531-Y535 HydrophobicContact CB-CE2 4.24Å; E531-Y535 HydrophobicContact CB-CG 3.35Å; E531-Y535 HydrophobicContact CG-CD1 4.04Å; E531-Y535 HydrophobicContact CG-CD2 3.55Å; E531-Y535 HydrophobicContact CG-CE1 4.22Å; E531-Y535 HydrophobicContact CG-CE2 3.72Å; E531-Y535 HydrophobicContact CG-CG 3.72Å; E531-K703 VanDerWaalsContact CD-NZ 3.32Å; E531-K703 IonicContact OE1-NZ 2.63Å; E531-K703 PolarHBondContact OE1-NZ 2.97Å; E531-K703 IonicContact OE2-NZ 3.24Å; E531-K703 PolarHBondContact OE2-NZ 3.24Å
532D84.8Confident79.1Confident50 Ų5050.8 Ų50.827%0.26727%0.266SS..BIsolated β-bridgetrans-93-171.7-168.86432.8000115.2I525 N534 Y535 H665I525-D532 HydrophobicContact CG2-CB 4.21Å; D532-N534 PolarHBondContact O-N 3.03Å; D532-N534 WeakPolarHBondContact OD1-CA 3.49Å; D532-N534 WeakPolarHBondContact OD1-CB 3.42Å; D532-N534 PolarHBondContact OD1-N 3.11Å; D532-Y535 WeakPolarHBondContact O-CB 3.45Å; D532-Y535 PolarHBondContact O-N 2.76Å; D532-Y535 VanDerWaalsContact O-N 3.15Å; D532-Y535 PolarHBondContact OD1-N 3.19Å; D532-H665 PolarHBondContact O-CE1 2.99Å; D532-H665 PolarHBondContact O-NE2 3.45Å
533N78.2Confident80.8Confident71 Ų7148.1 Ų48.138%0.3825%0.249SC..THydrogen-bonded Turntrans-55.6-26.3175.4-78.1-37.2000114.6Y535 L541N533-Y535 VanDerWaalsContact C-N 3.35Å; N533-L541 WeakPolarHBondContact OD1-CB 3.21Å; N533-L541 VanDerWaalsContact OD1-CG 3.28Å; N533-L541 WeakPolarHBondContact OD1-CG 3.31Å; N533-L541 PolarHBondContact OD1-N 3.06Å
534N69.7Low81.9Confident145 Ų14544.8 Ų44.878%0.77523%0.233SC*.THydrogen-bonded Turntrans-92.92.1-176.9-65.4-1.5000111.9D532 T536D532-N534 PolarHBondContact O-N 3.03Å; D532-N534 WeakPolarHBondContact OD1-CA 3.49Å; D532-N534 WeakPolarHBondContact OD1-CB 3.42Å; D532-N534 PolarHBondContact OD1-N 3.11Å; N534-T536 VanDerWaalsContact C-N 3.33Å; N534-T536 PolarHBondContact O-N 3.35Å
535Y69.1Low82.6Confident42 Ų4240.8 Ų40.817%0.16522%0.218CC..SBendtrans-73.783179-173.5-101.9000112.5E531 D532 N533 I538 Q722E531-Y535 HydrophobicContact CB-CD1 3.94Å; E531-Y535 HydrophobicContact CB-CD2 3.53Å; E531-Y535 HydrophobicContact CB-CE2 4.24Å; E531-Y535 HydrophobicContact CB-CG 3.35Å; E531-Y535 HydrophobicContact CG-CD1 4.04Å; E531-Y535 HydrophobicContact CG-CD2 3.55Å; E531-Y535 HydrophobicContact CG-CE1 4.22Å; E531-Y535 HydrophobicContact CG-CE2 3.72Å; E531-Y535 HydrophobicContact CG-CG 3.72Å; D532-Y535 WeakPolarHBondContact O-CB 3.45Å; D532-Y535 PolarHBondContact O-N 2.76Å; D532-Y535 VanDerWaalsContact O-N 3.15Å; D532-Y535 PolarHBondContact OD1-N 3.19Å; N533-Y535 VanDerWaalsContact C-N 3.35Å; Y535-I538 HydrophobicContact CD1-CD1 3.8Å; Y535-I538 HydrophobicContact CE1-CD1 4.05Å; Y535-Q722 HydrophobicContact CE1-CB 4.02Å
536T61.9Low82.6Confident54 Ų5445.2 Ų45.233%0.33123%0.234SC..SBendtrans60.8178.2173.7570000114.7N534 I538 Q722N534-T536 VanDerWaalsContact C-N 3.33Å; N534-T536 PolarHBondContact O-N 3.35Å; T536-I538 PolarHBondContact O-N 3.28Å; T536-Q722 HydrophobicContact CG2-CG 4.29Å; T536-Q722 WeakPolarHBondContact OG1-CG 3.44Å
537E66.4Low82.5Confident182 Ų18245.9 Ų45.985%0.8524%0.237SC*.THydrogen-bonded Turntrans-68.93.8-166.9-67.7158-175.300115.2G539E537-G539 PolarHBondContact O-N 3.1Å; E537-G539 VanDerWaalsContact O-N 3.15Å
538I74.8Confident82.4Confident12 Ų1249.6 Ų49.66%0.06226%0.26CS..THydrogen-bonded Turntrans-54.6-33174.7-34.7178.4000111.2R493 Y535 T536 H665 E667 Y721 Q722R493-I538 PolarHBondContact NH2-O 3.47Å; Y535-I538 HydrophobicContact CD1-CD1 3.8Å; Y535-I538 HydrophobicContact CE1-CD1 4.05Å; T536-I538 PolarHBondContact O-N 3.28Å; I538-H665 HydrophobicContact CB-CB 4.46Å; I538-H665 HydrophobicContact CG2-CB 3.81Å; I538-E667 HydrophobicContact CG2-CB 3.76Å; I538-E667 HydrophobicContact CG2-CG 4.05Å; I538-Y721 HydrophobicContact CD1-CD1 4.44Å; I538-Y721 HydrophobicContact CG1-CD1 4.42Å; I538-Y721 HydrophobicContact CG2-CD1 4.18Å; I538-Y721 HydrophobicContact CG2-CE1 4.45Å; I538-Q722 HydrophobicContact CD1-CB 4.12Å
539G74.8Confident82Confident18 Ų1855.5 Ų55.519%0.18629%0.288CS..  trans98.9-165.2179.200000113.2E537 H665E537-G539 PolarHBondContact O-N 3.1Å; E537-G539 VanDerWaalsContact O-N 3.15Å; G539-H665 PolarHBondContact O-CD2 3.2Å; G539-H665 VanDerWaalsContact O-CD2 3.29Å
540C82.1Confident81.8Confident56 Ų5658.2 Ų58.238%0.37831%0.31SS..  trans-66.1165.3-173.6-55.30000113.3Y542C540-Y542 VanDerWaalsContact O-CD2 3.22Å; C540-Y542 WeakPolarHBondContact O-CD2 3.43Å; C540-Y542 WeakPolarHBondContact O-CE2 3.47Å
541L87.6Confident81.8Confident14 Ų1459 Ų597%0.07331%0.311CS..EExtended strand (participates in β ladder)trans-76.2143.1163.2-61.7174.5000110.9W524 C526 N533 W663 F664W524-L541 VanDerWaalsContact C-CD1 3.45Å; W524-L541 HydrophobicContact CB-CD1 3.85Å; W524-L541 WeakPolarHBondContact O-CD1 3.19Å; C526-L541 HydrophobicContact CB-CD2 3.52Å; N533-L541 WeakPolarHBondContact OD1-CB 3.21Å; N533-L541 VanDerWaalsContact OD1-CG 3.28Å; N533-L541 WeakPolarHBondContact OD1-CG 3.31Å; N533-L541 PolarHBondContact OD1-N 3.06Å; L541-W663 HydrophobicContact CB-CB 4.31Å; L541-W663 HydrophobicContact CB-CE3 4.07Å; L541-W663 HydrophobicContact CD1-CB 4.4Å; L541-F664 CarbonylContact C-O 3.55Å; L541-F664 WeakPolarHBondContact CA-O 3.29Å
542Y85.9Confident81.6Confident78 Ų7858.6 Ų58.631%0.30631%0.31SS..EExtended strand (participates in β ladder)trans-114.2135.2177.8-66.2-106.7000108.5C540 Y545 W663 F664 F666C540-Y542 VanDerWaalsContact O-CD2 3.22Å; C540-Y542 WeakPolarHBondContact O-CD2 3.43Å; C540-Y542 WeakPolarHBondContact O-CE2 3.47Å; Y542-Y545 WeakPolarHBondContact O-CE2 3.3Å; Y542-W663 WeakPolarHBondContact O-CA 3.42Å; Y542-F664 PolarHBondContact N-O 3.13Å; Y542-F664 PolarHBondContact O-N 3.22Å; Y542-F666 HydrophobicContact CD2-CB 3.87Å; Y542-F666 HydrophobicContact CE2-CB 3.57Å
543G85.9Confident81.6Confident8 Ų863.2 Ų63.28%0.08233%0.327CS..EExtended strand (participates in β ladder)trans161.5176.8-172.100000111Y501 W663Y501-G543 PolarHBondContact OH-O 3.11Å; G543-W663 VanDerWaalsContact C-CH2 3.47Å; G543-W663 VanDerWaalsContact O-CH2 3.23Å; G543-W663 WeakPolarHBondContact O-CH2 3.25Å; G543-W663 VanDerWaalsContact O-CZ3 3.3Å; G543-W663 WeakPolarHBondContact O-CZ3 3.32Å
544P86Confident82Confident31 Ų3164.6 Ų64.620%0.20133%0.332CS..EExtended strand (participates in β ladder)cis-771344.929.9-35.6000113.4W546 E661 W663P544-W546 HydrophobicContact CB-CZ2 3.85Å; P544-W546 HydrophobicContact CG-CZ2 4.05Å; P544-E661 HydrophobicContact CB-CG 3.62Å; P544-W663 HydrophobicContact CB-CZ2 4.36Å
545Y89.8Confident82.6Confident17 Ų1758.2 Ų58.27%0.06730%0.298CS..EExtended strand (participates in β ladder)trans-105.4162.8160.8-61.1-76000109.8Y501 Y542 E661 V662 F664 V683 L686Y501-Y545 HydrophobicContact CE2-CE1 4.21Å; Y501-Y545 AromaticContact CE2-CZ 3.98Å; Y542-Y545 WeakPolarHBondContact O-CE2 3.3Å; Y545-E661 CarbonylContact O-C 3.23Å; Y545-E661 WeakPolarHBondContact O-CA 3.45Å; Y545-V662 PolarHBondContact N-O 3.2Å; Y545-V662 PolarHBondContact O-N 2.94Å; Y545-F664 AromaticContact CD2-CD2 3.9Å; Y545-F664 HydrophobicContact CD2-CD2 3.9Å; Y545-F664 HydrophobicContact CD2-CE2 4.33Å; Y545-F664 HydrophobicContact CE2-CD2 4.43Å; Y545-V683 HydrophobicContact CD1-CB 4.16Å; Y545-V683 HydrophobicContact CD1-CG2 4.12Å; Y545-V683 HydrophobicContact CE1-CB 4.08Å; Y545-V683 HydrophobicContact CE1-CG2 3.52Å; Y545-L686 HydrophobicContact CG-CD1 4.33Å
546W89.5Confident83.2Confident110 Ų11059.8 Ų59.842%0.41731%0.313SS..EExtended strand (participates in β ladder)trans-129.4124.5-167.3-57.589.4000111.4P544 N659 E661P544-W546 HydrophobicContact CB-CZ2 3.85Å; P544-W546 HydrophobicContact CG-CZ2 4.05Å; W546-N659 HydrophobicContact CZ3-CB 4.03Å; W546-N659 WeakPolarHBondContact CZ3-ND2 3.42Å; W546-E661 HydrophobicContact CE3-CB 4.32Å; W546-E661 HydrophobicContact CH2-CB 4.16Å; W546-E661 HydrophobicContact CH2-CG 4.33Å; W546-E661 HydrophobicContact CZ3-CB 3.91Å
547L90.3Very high84Confident13 Ų1362 Ų627%0.06833%0.331CS..  trans-81.3150.1169.8-61.2179.4000110.5D551 M552 L555 V656 G660 V662 L686 L690L547-D551 HydrophobicContact CB-CB 4.25Å; L547-M552 HydrophobicContact CB-CG 4.16Å; L547-L555 HydrophobicContact CD1-CD1 3.67Å; L547-V656 HydrophobicContact CD1-CG1 3.82Å; L547-V656 HydrophobicContact CD1-CG2 4.06Å; L547-G660 PolarHBondContact N-O 3.41Å; L547-V662 HydrophobicContact CD1-CG1 3.88Å; L547-V662 HydrophobicContact CD2-CG2 4.17Å; L547-V662 HydrophobicContact CG-CG1 4.07Å; L547-V662 HydrophobicContact CG-CG2 4.02Å; L547-L686 HydrophobicContact CD2-CB 3.77Å; L547-L690 HydrophobicContact CD1-CD2 3.89Å; L547-L690 HydrophobicContact CD2-CD2 4.46Å
548T88.7Confident84.7Confident78 Ų7857.2 Ų57.248%0.47931%0.308SS..  trans-74.915917275.50000110.9A550 D551 M552T548-A550 PolarHBondContact O-N 2.81Å; T548-A550 PolarHBondContact OG1-N 2.91Å; T548-D551 VanDerWaalsContact CB-OD2 3.28Å; T548-D551 WeakPolarHBondContact CB-OD2 3.41Å; T548-D551 WeakPolarHBondContact CG2-OD2 3.44Å; T548-D551 PolarHBondContact N-OD2 3.24Å; T548-D551 WeakPolarHBondContact O-CB 3.26Å; T548-D551 PolarHBondContact O-N 3.38Å; T548-D551 PolarHBondContact OG1-N 3.48Å; T548-D551 PolarHBondContact OG1-OD2 3.16Å; T548-M552 PolarHBondContact O-N 2.9Å
549E86.3Confident85Confident126 Ų12657.1 Ų57.159%0.58931%0.308SS*.Hα-helixtrans-59.1-27.7174.6-154.3-154.615900112.4M552 K553E549-M552 HydrophobicContact CB-CE 4.49Å; E549-M552 HydrophobicContact CG-CE 4.36Å; E549-K553 VanDerWaalsContact O-CD 3.32Å; E549-K553 WeakPolarHBondContact O-CD 3.39Å; E549-K553 VanDerWaalsContact O-CG 3.23Å; E549-K553 WeakPolarHBondContact O-CG 3.44Å; E549-K553 PolarHBondContact O-N 3.4Å; E549-K553 WeakPolarHBondContact OE1-CE 3.43Å; E549-K553 IonicContact OE1-NZ 2.71Å; E549-K553 PolarHBondContact OE1-NZ 3.21Å; E549-K553 IonicContact OE2-NZ 3.71Å
550A87.8Confident85.3Confident59 Ų5958.1 Ų58.149%0.48831%0.309SS..Hα-helixtrans-75.3-31.1174.900000112.8T548 Q554T548-A550 PolarHBondContact O-N 2.81Å; T548-A550 PolarHBondContact OG1-N 2.91Å; A550-Q554 WeakPolarHBondContact O-CG 3.46Å; A550-Q554 PolarHBondContact O-NE2 3.2Å
551D88.5Confident85.1Confident29 Ų2961.5 Ų61.516%0.15531%0.314CS..Hα-helixtrans-73.6-46.4174.5-55.6-48.7000110.4L547 T548 K553 Q554 L555L547-D551 HydrophobicContact CB-CB 4.25Å; T548-D551 VanDerWaalsContact CB-OD2 3.28Å; T548-D551 WeakPolarHBondContact CB-OD2 3.41Å; T548-D551 WeakPolarHBondContact CG2-OD2 3.44Å; T548-D551 PolarHBondContact N-OD2 3.24Å; T548-D551 WeakPolarHBondContact O-CB 3.26Å; T548-D551 PolarHBondContact O-N 3.38Å; T548-D551 PolarHBondContact OG1-N 3.48Å; T548-D551 PolarHBondContact OG1-OD2 3.16Å; D551-K553 VanDerWaalsContact C-N 3.27Å; D551-K553 PolarHBondContact O-N 3.04Å; D551-Q554 WeakPolarHBondContact O-CB 3.3Å; D551-Q554 PolarHBondContact O-N 2.94Å; D551-L555 PolarHBondContact O-N 3Å
552M86.1Confident83.8Confident38 Ų3863 Ų6319%0.18733%0.332CS..Hα-helixtrans-54.6-42.2176.8-72.7-162.8-76.600112.4L547 T548 E549 Q554 L555 I560 G660L547-M552 HydrophobicContact CB-CG 4.16Å; T548-M552 PolarHBondContact O-N 2.9Å; E549-M552 HydrophobicContact CB-CE 4.49Å; E549-M552 HydrophobicContact CG-CE 4.36Å; M552-Q554 PolarHBondContact O-N 3Å; M552-L555 PolarHBondContact O-N 3.26Å; M552-I560 HydrophobicContact CB-CD1 4.33Å; M552-G660 WeakPolarHBondContact SD-CA 3.45Å; M552-G660 PolarHBondContact SD-N 3.47Å
553K85.3Confident82.1Confident146 Ų14663.2 Ų63.264%0.63535%0.345SS*.THydrogen-bonded Turntrans-65.8-14.7177.6-73.5167.5-1731690114.2E549 D551E549-K553 VanDerWaalsContact O-CD 3.32Å; E549-K553 WeakPolarHBondContact O-CD 3.39Å; E549-K553 VanDerWaalsContact O-CG 3.23Å; E549-K553 WeakPolarHBondContact O-CG 3.44Å; E549-K553 PolarHBondContact O-N 3.4Å; E549-K553 WeakPolarHBondContact OE1-CE 3.43Å; E549-K553 IonicContact OE1-NZ 2.71Å; E549-K553 PolarHBondContact OE1-NZ 3.21Å; E549-K553 IonicContact OE2-NZ 3.71Å; D551-K553 VanDerWaalsContact C-N 3.27Å; D551-K553 PolarHBondContact O-N 3.04Å
554Q84.9Confident79.9Confident101 Ų10168.7 Ų68.747%0.47238%0.377SS..THydrogen-bonded Turntrans-99.2-5.4177.8-69.2176.983.800113.6A550 D551 M552A550-Q554 WeakPolarHBondContact O-CG 3.46Å; A550-Q554 PolarHBondContact O-NE2 3.2Å; D551-Q554 WeakPolarHBondContact O-CB 3.3Å; D551-Q554 PolarHBondContact O-N 2.94Å; M552-Q554 PolarHBondContact O-N 3Å
555L83.2Confident77.6Confident11 Ų1173.5 Ų73.56%0.05840%0.402CS..SBendtrans-94144.4178.3-64.3177.8000111.2L547 D551 M552 S557 V656 L690 Q691 L694L547-L555 HydrophobicContact CD1-CD1 3.67Å; D551-L555 PolarHBondContact O-N 3Å; M552-L555 PolarHBondContact O-N 3.26Å; L555-S557 PolarHBondContact O-N 2.83Å; L555-V656 HydrophobicContact CD1-CG2 4.09Å; L555-L690 HydrophobicContact CD1-CD2 3.81Å; L555-L690 HydrophobicContact CD1-CG 4.4Å; L555-L690 HydrophobicContact CD2-CG 4.29Å; L555-Q691 HydrophobicContact CD2-CB 4.36Å; L555-L694 HydrophobicContact CD2-CD1 3.73Å
556P81.9Confident74.8Confident74 Ų7481.7 Ų81.748%0.48144%0.44SS..  trans-54.9125.4169.5-2633.3000111.6E558 L559P556-E558 PolarHBondContact O-N 3.1Å; P556-L559 HydrophobicContact CB-CD1 4.16Å; P556-L559 HydrophobicContact CB-CG 4.33Å; P556-L559 HydrophobicContact CG-CD1 4.16Å; P556-L559 WeakPolarHBondContact O-CB 3.48Å; P556-L559 WeakPolarHBondContact O-CG 3.36Å; P556-L559 PolarHBondContact O-N 2.92Å
557S78.1Confident72.2Confident102 Ų10286 Ų8671%0.71346%0.458SS*.G310 helixtrans-60.7-18.7-173.8-43.50000114.4L555 L559 I560L555-S557 PolarHBondContact O-N 2.83Å; S557-L559 PolarHBondContact O-N 3.39Å; S557-I560 PolarHBondContact O-N 3Å
558E80.6Confident69.4Low81 Ų8194.5 Ų94.538%0.37950%0.497SS..G310 helixtrans-61.4-21172.3-66.4169-143.800113.4P556 R649P556-E558 PolarHBondContact O-N 3.1Å; E558-R649 VanDerWaalsContact CD-CZ 3.43Å; E558-R649 VanDerWaalsContact CG-NH2 3.34Å; E558-R649 IonicContact OE1-CZ 3.2Å; E558-R649 IonicContact OE1-NE 2.92Å; E558-R649 PolarHBondContact OE1-NE 3.15Å; E558-R649 IonicContact OE1-NH2 2.69Å; E558-R649 PolarHBondContact OE1-NH2 2.97Å; E558-R649 IonicContact OE2-CZ 3.69Å; E558-R649 IonicContact OE2-NE 2.99Å; E558-R649 PolarHBondContact OE2-NE 3.2Å; E558-R649 IonicContact OE2-NH2 3.79Å
559L82Confident66.5Low9 Ų995.3 Ų95.35%0.04751%0.506CS..G310 helixtrans-93.7-10.9-179-53.5174.3000112.8P556 S557 C652 P654 R655 V656 L694P556-L559 HydrophobicContact CB-CD1 4.16Å; P556-L559 HydrophobicContact CB-CG 4.33Å; P556-L559 HydrophobicContact CG-CD1 4.16Å; P556-L559 WeakPolarHBondContact O-CB 3.48Å; P556-L559 WeakPolarHBondContact O-CG 3.36Å; P556-L559 PolarHBondContact O-N 2.92Å; S557-L559 PolarHBondContact O-N 3.39Å; L559-C652 HydrophobicContact CD2-CB 3.56Å; L559-C652 WeakPolarHBondContact CD2-SG 3.39Å; L559-P654 CarbonylContact O-C 3.56Å; L559-R655 HydrophobicContact CD2-CG 4.47Å; L559-R655 PolarHBondContact O-N 2.64Å; L559-V656 PolarHBondContact O-N 2.92Å; L559-L694 HydrophobicContact CD1-CD1 3.32Å; L559-L694 HydrophobicContact CD1-CD2 3.59Å; L559-L694 HydrophobicContact CD1-CG 3.98Å; L559-L694 HydrophobicContact CD2-CD2 4.27Å
560I80.8Confident64Low40 Ų4094.9 Ų94.921%0.20551%0.514CS..BIsolated β-bridgetrans-96.3131.4177.4-55.3177.4000107.5M552 S557 G562 V656M552-I560 HydrophobicContact CB-CD1 4.33Å; S557-I560 PolarHBondContact O-N 3Å; I560-G562 PolarHBondContact O-N 3.13Å; I560-G562 VanDerWaalsContact O-N 3.07Å; I560-V656 CarbonylContact C-O 3.58Å; I560-V656 WeakPolarHBondContact CA-O 3.29Å; I560-V656 HydrophobicContact CG1-CB 4.29Å
561Y78.6Confident61.6Low127 Ų12798.7 Ų98.750%0.49853%0.527SS..  trans-64.8110.5177.4-172.4-85.7000109.4S563 P654 V656 S658Y561-S563 PolarHBondContact O-N 3.29Å; Y561-P654 HydrophobicContact CD2-CB 4.3Å; Y561-V656 PolarHBondContact N-O 3.03Å; Y561-S658 VanDerWaalsContact O-CB 3.3Å; Y561-S658 WeakPolarHBondContact O-CB 3.19Å
562G60.2Low59.3Low44 Ų44103.6 Ų103.645%0.45456%0.558SS.*  trans-72.5120.1175.500000110.6I560 T564I560-G562 PolarHBondContact O-N 3.13Å; I560-G562 VanDerWaalsContact O-N 3.07Å; G562-T564 PolarHBondContact O-N 3.47Å
563S49.8Very low57.2Low83 Ų83107.8 Ų107.858%0.5859%0.585SS**SBendtrans-69.534.1175.9-52.50000114Y561 S658Y561-S563 PolarHBondContact O-N 3.29Å; S563-S658 WeakPolarHBondContact OG-CB 3.46Å; S563-S658 PolarHBondContact OG-OG 2.86Å
564T40Very low54.9Low123 Ų123106.9 Ų106.976%0.75559%0.592SS**  trans-130.659.7-174.757.80000110G562G562-T564 PolarHBondContact O-N 3.47Å
565N36.6Very low52.9Low133 Ų133109.6 Ų109.671%0.71161%0.605SS**  trans-152.950.5168.3-101.8-16.2000109.3
566E32.3Very low50.9Low188 Ų188114.8 Ų114.888%0.87964%0.642SS**  trans-65.4138.1159.4-69.8-164.4106.900108.9Q568E566-Q568 PolarHBondContact O-N 2.8Å
567Y33.8Very low49Very low201 Ų201117.7 Ų117.779%0.78865%0.653SS**  trans-74.194-173-80.4-117.3000110.4S569Y567-S569 VanDerWaalsContact C-N 3.3Å; Y567-S569 PolarHBondContact O-N 3.39Å
568Q32.5Very low47.4Very low191 Ų191119.3 Ų119.389%0.89366%0.659SS**  trans-72.592.6161.9-170.6154.225.400108.6E566E566-Q568 PolarHBondContact O-N 2.8Å
569S28.3Very low45.6Very low95 Ų95120.8 Ų120.866%0.66468%0.676SS**  trans-57.1125.2-177.9-1680000111Y567 D571Y567-S569 VanDerWaalsContact C-N 3.3Å; Y567-S569 PolarHBondContact O-N 3.39Å; S569-D571 VanDerWaalsContact C-N 3.28Å; S569-D571 PolarHBondContact O-N 3.07Å
570P32.5Very low43.7Very low117 Ų117126.8 Ų126.876%0.7671%0.712SS**SBendtrans-83.169.7-177.835.1-35.8000111
571D36.8Very low41.7Very low140 Ų140131.5 Ų131.575%0.74974%0.743SS**  trans-162.3105.3164-102.8-34.1000112.9S569S569-D571 VanDerWaalsContact C-N 3.28Å; S569-D571 PolarHBondContact O-N 3.07Å
572T40.5Very low39.7Very low132 Ų132130.5 Ų130.581%0.8175%0.752SS**  trans-174.7104.1140.8-73.70000107.7
573V42.2Very low38.5Very low126 Ų126134.1 Ų134.176%0.76477%0.766SS**  trans-87.5115.2169.7177.40000108.7
574T37.6Very low38Very low127 Ų127136.2 Ų136.278%0.77978%0.78SS**  trans-148.7136.1157.5-71.30000109.1
575Q42.7Very low37.7Very low158 Ų158141 Ų14174%0.73878%0.784SS**  trans-100.8137.9-174.9-58.2166.311.700110
576S40.5Very low37.8Very low119 Ų119146.7 Ų146.783%0.83280%0.796SS**  trans-144.3142.4150.658.60000109.1
577N42.6Very low37.8Very low135 Ų135142.4 Ų142.472%0.72279%0.793SS**  trans-104.5-170.9-163.7-68.3-60.3000112.2
578T45.3Very low37.9Very low137 Ų137144.9 Ų144.984%0.8480%0.801SS**  trans99.414216377.50000115.1
579P41.9Very low37.9Very low112 Ų112141.1 Ų141.173%0.72780%0.795SS**  -135.4152.4-100.829.2-6.8000117.3
580V42.2Very low38.3Very low134 Ų134145.3 Ų145.381%0.81281%0.808SS**  trans31.9111.3140-169.90000118.7
581T38.4Very low38.3Very low139 Ų139146.6 Ų146.685%0.85380%0.804SS**  -148.7154129.616.70000110
582P37Very low38.1Very low106 Ų106148.4 Ų148.469%0.68881%0.805SS**  trans-106.9143.5-148.537.8-34.6000117.5
583V34Very low37.6Very low121 Ų121146.6 Ų146.673%0.73380%0.804SS**  trans42.2112.5135.1-172.80000118.9R585V583-R585 HydrophobicContact CG1-CG 4.47Å
584S39.9Very low37.3Very low126 Ų126147.3 Ų147.388%0.88180%0.802SS**  trans-138.9158.4144.5-166.90000111.5
585R34.6Very low37.1Very low225 Ų225153.7 Ų153.785%0.84981%0.812SS**  trans-116.199-159.5-64176.1-127.9172.91.4113.6V583V583-R585 HydrophobicContact CG1-CG 4.47Å
586R38.1Very low36.8Very low251 Ų251150.5 Ų150.595%0.94781%0.807SS**  trans-145.1139.9152.7-83.7179.7175.8153.1-1.2108
587A33Very low36.2Very low99 Ų99148.1 Ų148.182%0.81880%0.801SS**  cis-123.51332.600000112.5
588R34.7Very low35.5Very low252 Ų252148.1 Ų148.195%0.95181%0.806SS**  trans-134.6113.7155.3-70.7-172.8-177.6-165.81.1106.5
589S32.6Very low35Very low112 Ų112149.5 Ų149.578%0.78381%0.806SS**  trans172.561.8158.9-1770000112.3
590I37.3Very low34.5Very low183 Ų183149.6 Ų149.694%0.93881%0.805SS**  trans-131.662.5153.8-49.3-178.6000107.9
591E33.4Very low34Very low144 Ų144146.8 Ų146.867%0.67379%0.792SS**  trans-143.5142.3168.5-155.6-150.4135.500107.3
592K30.9Very low33.7Very low178 Ų178143.3 Ų143.377%0.77477%0.77SS**SBendtrans72.346.8175.9-54.6-176.6173.879.20118
593A31Very low33.7Very low94 Ų94141.5 Ų141.578%0.77776%0.757SS**  trans-136.1145.7130.100000106.6
594I36.6Very low33.9Very low142 Ų142140 Ų14073%0.72875%0.748SS**  cis-132.5131.923.5-69.1164.2000110.1S596I594-S596 WeakPolarHBondContact CG2-O 3.39Å
595R33.2Very low33.8Very low260 Ų260145.1 Ų145.198%0.98175%0.748SS**  trans-118.251.6173.8-114.7-171.2-178178.90.5111.5
596S35.2Very low33.9Very low91 Ų91140 Ų14064%0.63675%0.747SS**  trans-174.2116.2175.248.70000106.7I594I594-S596 WeakPolarHBondContact CG2-O 3.39Å
597G29.1Very low33.9Very low69 Ų69133.1 Ų133.171%0.71174%0.744SS**  86.8110.958.600000108.9
598V28Very low33.9Very low135 Ų135133.5 Ų133.582%0.81875%0.747SS**  trans74.4123.8178.9-169.80000116.7
599I33.5Very low34.1Very low166 Ų166126 Ų12685%0.85174%0.739SS**  -175.8156129.3-91.5157.5000107.9
600T31.7Very low34.8Very low114 Ų114130 Ų13070%0.69975%0.746SS**  trans-138.9167.2-157.752.20000115.1
601S32.7Very low34.6Very low76 Ų76125.4 Ų125.453%0.53174%0.743SS.*  trans78.7128.7167-41.90000116.3N213N213-S601 PolarHBondContact ND2-O 3.43Å
602T32Very low34.8Very low65 Ų65129.6 Ų129.640%0.39975%0.753SS.*  cis67.9144.336.774.20000113.2N213 G214 L215N213-T602 CarbonylContact C-O 3.56Å; N213-T602 WeakPolarHBondContact CA-O 3.25Å; N213-T602 WeakPolarHBondContact CB-O 3.48Å; N213-T602 VanDerWaalsContact OD1-C 3.24Å; N213-T602 PolarHBondContact OD1-O 3.46Å; N213-T602 VanDerWaalsContact OD1-O 3.07Å; G214-T602 PolarHBondContact N-O 3.21Å; L215-T602 HydrophobicContact CD1-CG2 4.23Å
603T37.1Very low35Very low68 Ų68127.3 Ų127.342%0.41776%0.756SS.*  cis-177.3-159.7-8.8-83.80000108.6N213 G214 L215N213-T603 CarbonylContact C-O 3.25Å; N213-T603 VanDerWaalsContact C-O 3.23Å; N213-T603 PolarHBondContact N-O 2.94Å; G214-T603 PolarHBondContact N-O 2.99Å; G214-T603 CarbonylContact O-C 3.46Å; G214-T603 VanDerWaalsContact O-CA 3.28Å; G214-T603 WeakPolarHBondContact O-CA 3.23Å; G214-T603 VanDerWaalsContact O-CB 3.23Å; G214-T603 WeakPolarHBondContact O-CB 3.06Å; G214-T603 PolarHBondContact O-N 3.24Å; L215-T603 HydrophobicContact CG-CG2 4.11Å
604T37.8Very low35.3Very low89 Ų89129.3 Ų129.355%0.54676%0.759SS.*  trans9596.3164.145.40000125.2G214G214-T604 PolarHBondContact O-OG1 3.41Å
605R36.8Very low35.3Very low234 Ų234127.1 Ų127.188%0.88376%0.762SS**  24.1139.3126-64.3177.6166.7-117.4-1.8120.7
606S37.6Very low35.4Very low117 Ų117118.9 Ų118.982%0.81875%0.749SS**  -17514270.9-64.80000115.1
607A38.5Very low35.4Very low108 Ų108121.6 Ų121.689%0.89376%0.757SS**  trans-166.4143150.600000110
608A33Very low35.9Very low107 Ų107124.3 Ų124.388%0.88476%0.76SS**  trans-150.6112.7173.500000111.1
609A39Very low36Very low94 Ų94119.9 Ų119.978%0.77774%0.741SS**  trans-164.2165.5170.400000109.5
610Q45.9Very low36.2Very low197 Ų197118.8 Ų118.892%0.92174%0.742SS**  trans63.596.6175.7-51.4-17114.900114.5
611G33.2Very low36.2Very low86 Ų86119 Ų11989%0.88774%0.738SS**  trans-88.2145.3-179.700000113.7
612R38.8Very low36.2Very low231 Ų231123.7 Ų123.787%0.87274%0.744SS**  trans-142128.2158.9-157174.2-168.4177.53.3108T614R612-T614 PolarHBondContact O-N 2.98Å
613P34.4Very low36.3Very low130 Ų130128 Ų12884%0.84476%0.764SS**  trans-78.9121.5-175.530-33.1000111
614T37.7Very low36.1Very low137 Ų137130.5 Ų130.584%0.8478%0.779SS**  trans-134.1112.8162.8-42.50000106.3R612R612-T614 PolarHBondContact O-N 2.98Å
615A35.5Very low36.1Very low96 Ų96132.1 Ų132.179%0.79378%0.783SS**  trans-81.2143.3-15800000114.4
616A36.8Very low35.8Very low86 Ų86129.6 Ų129.671%0.71178%0.778SS**  trans52.9108.1148.100000117.5
617N33.8Very low35.6Very low148 Ų148127 Ų12779%0.79176%0.764SS**  38.510261.7-58-28.9000112.2
618T39.5Very low35.6Very low127 Ų127126.4 Ų126.478%0.77975%0.753SS**  176.3158.986.936.30000107.8
619G30.1Very low35.7Very low41 Ų41128.3 Ų128.342%0.42375%0.748SS.*  cis179.6129.2-9.800000108F389F389-G619 WeakPolarHBondContact CE1-O 3.28Å; F389-G619 VanDerWaalsContact CE2-O 3.29Å; F389-G619 WeakPolarHBondContact CE2-O 3.47Å; F389-G619 WeakPolarHBondContact CZ-O 3.31Å
620V37.4Very low35.6Very low143 Ų143128.9 Ų128.987%0.86775%0.746SS**  trans-100.599.8-169-175.70000111.6R622V620-R622 PolarHBondContact O-N 3.44Å
621L32Very low35.1Very low118 Ų118126.6 Ų126.662%0.61874%0.738SS**  trans-80.195.4167-77.8177.2000110.4F389 L623F389-L621 HydrophobicContact CE2-CB 3.99Å; F389-L621 HydrophobicContact CE2-CD1 3.61Å; F389-L621 HydrophobicContact CE2-CG 3.6Å; F389-L621 HydrophobicContact CZ-CD1 4.14Å; F389-L621 HydrophobicContact CZ-CG 3.9Å; L621-L623 PolarHBondContact O-N 3.36Å
622R34Very low35.4Very low176 Ų176129.5 Ų129.566%0.66473%0.731SS**  trans-74.3114.2174.7-162172-171.5161.9-0.4109.7V620 V624 D688V620-R622 PolarHBondContact O-N 3.44Å; R622-V624 PolarHBondContact O-N 2.78Å; R622-D688 IonicContact CZ-OD2 2.62Å; R622-D688 IonicContact NE-OD2 3.16Å; R622-D688 VanDerWaalsContact NH2-CG 3.34Å; R622-D688 IonicContact NH2-OD1 3.53Å; R622-D688 PolarHBondContact NH2-OD1 2.85Å; R622-D688 VanDerWaalsContact NH2-OD1 3.16Å; R622-D688 IonicContact NH2-OD2 3.62Å; R622-D688 PolarHBondContact NH2-OD2 2.96Å
623L32.8Very low35.1Very low154 Ų154124.5 Ų124.581%0.80672%0.722SS**  trans-74.493.7-179.3-161.993.1000110.7L621 I625L621-L623 PolarHBondContact O-N 3.36Å; L623-I625 HydrophobicContact CD2-CG1 4.23Å; L623-I625 PolarHBondContact O-N 2.92Å
624V32.6Very low35.4Very low121 Ų121123 Ų12373%0.73371%0.714SS**  trans-72.790.2178.5-176.40000110.2R622 K626R622-V624 PolarHBondContact O-N 2.78Å; V624-K626 PolarHBondContact O-N 2.77Å; V624-K626 VanDerWaalsContact O-N 3.07Å
625I38.2Very low35.2Very low123 Ų123123.4 Ų123.463%0.63171%0.711SS**  trans-64.5108.9163.4-59.9-179.8000106.9L623 A627L623-I625 HydrophobicContact CD2-CG1 4.23Å; L623-I625 PolarHBondContact O-N 2.92Å; I625-A627 PolarHBondContact O-N 3.26Å
626K31.3Very low35.6Very low182 Ų182127.8 Ų127.879%0.79172%0.715SS**  trans-66.296.9-178.9-175.383.8176.6-174.20109.4V624 S628V624-K626 PolarHBondContact O-N 2.77Å; V624-K626 VanDerWaalsContact O-N 3.07Å; K626-S628 PolarHBondContact O-N 2.91Å; K626-S628 VanDerWaalsContact O-N 3.1Å
627A33.1Very low35.7Very low62 Ų62128.4 Ų128.451%0.51271%0.714SS.*  trans-50.9119.4167.800000109.3I625 N629I625-A627 PolarHBondContact O-N 3.26Å; A627-N629 PolarHBondContact O-N 3.29Å
628S39Very low36.1Very low95 Ų95129 Ų12966%0.66472%0.716SS**  trans-81.296.4179.238.40000108.8K626 S630K626-S628 PolarHBondContact O-N 2.91Å; K626-S628 VanDerWaalsContact O-N 3.1Å; S628-S630 PolarHBondContact O-N 2.84Å
629N35.6Very low36.1Very low147 Ų147129.1 Ų129.179%0.78672%0.717SS**  trans-55.999.7169.7-74.34.1000109.1A627 M631A627-N629 PolarHBondContact O-N 3.29Å; N629-M631 VanDerWaalsContact C-N 3.33Å; N629-M631 PolarHBondContact O-N 3.44Å
630S36.6Very low36.6Very low106 Ų106136.5 Ų136.574%0.74174%0.738SS**  trans-70.192.1173.8-169.20000108.3S628 I632S628-S630 PolarHBondContact O-N 2.84Å; S630-I632 PolarHBondContact O-N 3.05Å; S630-I632 VanDerWaalsContact O-N 3.16Å
631M34.4Very low36.8Very low150 Ų150137.6 Ų137.674%0.73974%0.738SS**  trans-64.2115.1173-72.8-17663.600108.6N629 N633N629-M631 VanDerWaalsContact C-N 3.33Å; N629-M631 PolarHBondContact O-N 3.44Å; M631-N633 PolarHBondContact O-N 2.57Å
632I39.6Very low37.1Very low147 Ų147137.3 Ų137.375%0.75475%0.746SS**  trans-73.480.2174.8-53.5176.5000107.9S630 S634S630-I632 PolarHBondContact O-N 3.05Å; S630-I632 VanDerWaalsContact O-N 3.16Å; I632-S634 PolarHBondContact O-N 3.15Å
633N33.6Very low37.3Very low126 Ų126134.8 Ų134.867%0.67475%0.753SS**  trans-7569.2166.3-80.419.8000109.1M631 D635M631-N633 PolarHBondContact O-N 2.57Å; N633-D635 PolarHBondContact O-N 2.77Å; N633-D635 VanDerWaalsContact O-N 3.11Å
634S38.9Very low37.2Very low97 Ų97131.4 Ų131.468%0.67874%0.736SS**  trans-81.872.3168.358.50000109.6I632 H636I632-S634 PolarHBondContact O-N 3.15Å; S634-H636 VanDerWaalsContact C-N 3.33Å; S634-H636 PolarHBondContact O-N 2.97Å
635D34.8Very low37.9Very low146 Ų146133.2 Ų133.278%0.78174%0.74SS**  trans-67.291.1168.3-85.5-45.3000109.6N633N633-D635 PolarHBondContact O-N 2.77Å; N633-D635 VanDerWaalsContact O-N 3.11Å
636H42.4Very low38.2Very low189 Ų189131.7 Ų131.788%0.87574%0.741SS**  trans-135.3107.1161.7-101.2-72.6000110.8S634S634-H636 VanDerWaalsContact C-N 3.33Å; S634-H636 PolarHBondContact O-N 2.97Å
637S39.2Very low38.5Very low98 Ų98131.5 Ų131.569%0.68574%0.74SS**  trans-83.3143.1176.456.30000110.9
638L42.1Very low38.8Very low160 Ų160134.4 Ų134.484%0.83875%0.751SS**  trans65.8138175-71.569.5000114.3
639T39.7Very low38.8Very low130 Ų130138 Ų13880%0.79875%0.75SS**  cis-134.2168.610.950.40000111.9N641T639-N641 PolarHBondContact O-N 3.13Å
640K40.9Very low39.4Very low197 Ų197135.6 Ų135.686%0.85774%0.737SS**  trans-72.5122.4174.7-61.9171.3-179.5174.80111
641N42.8Very low40.2Very low165 Ų165136.6 Ų136.688%0.88274%0.744SS**  trans-172.8139.3134.4-88.9-24.3000108.7T639T639-N641 PolarHBondContact O-N 3.13Å
642S37.3Very low41.5Very low112 Ų112130.8 Ų130.878%0.78372%0.718SS**  trans-83155.3-174.158.60000112.3
643P37.6Very low43.4Very low124 Ų124131.8 Ų131.881%0.80571%0.712SS**  -126.8138.485.736.6-30.4000115.3L645P643-L645 PolarHBondContact O-N 2.94Å
644D32.3Very low45.7Very low82 Ų82128.8 Ų128.844%0.43970%0.699SS.*  trans20.487.5155.1-167.721000119.4S646D644-S646 PolarHBondContact O-N 3.18Å; D644-S646 VanDerWaalsContact O-N 3.13Å; D644-S646 WeakPolarHBondContact OD1-CB 3.14Å; D644-S646 PolarHBondContact OD1-N 3.24Å; D644-S646 VanDerWaalsContact OD1-N 3.14Å; D644-S646 PolarHBondContact OD1-OG 2.85Å
645L47.4Very low48.1Very low159 Ų159125.1 Ų125.183%0.83267%0.671SS**G310 helixtrans-68.3-5.4173.2-166.458.8000113.6P643 K647P643-L645 PolarHBondContact O-N 2.94Å; L645-K647 PolarHBondContact O-N 3.38Å
646S43.2Very low50.6Low91 Ų91118.3 Ų118.364%0.63663%0.634SS**G310 helixtrans-69.9-17.8179.3-36.30000113.5D644D644-S646 PolarHBondContact O-N 3.18Å; D644-S646 VanDerWaalsContact O-N 3.13Å; D644-S646 WeakPolarHBondContact OD1-CB 3.14Å; D644-S646 PolarHBondContact OD1-N 3.24Å; D644-S646 VanDerWaalsContact OD1-N 3.14Å; D644-S646 PolarHBondContact OD1-OG 2.85Å
647K38.5Very low52.7Low179 Ų179110 Ų11078%0.77860%0.6SS**G310 helixtrans-90.60.3-172.8-92174.2176.2168.60116L645 R649L645-K647 PolarHBondContact O-N 3.38Å; K647-R649 PolarHBondContact O-N 3.45Å
648V39.2Very low54.8Low122 Ų122108.5 Ų108.574%0.73959%0.589SS**  trans-93.334163.7-158.10000110.5
649R38.5Very low56.9Low171 Ų171104.4 Ų104.465%0.64557%0.568SS**SBendtrans-70.5126.7163.6-170.4-177.9-168.8-176.37.1107.5E558 K647 S651E558-R649 VanDerWaalsContact CD-CZ 3.43Å; E558-R649 VanDerWaalsContact CG-NH2 3.34Å; E558-R649 IonicContact OE1-CZ 3.2Å; E558-R649 IonicContact OE1-NE 2.92Å; E558-R649 PolarHBondContact OE1-NE 3.15Å; E558-R649 IonicContact OE1-NH2 2.69Å; E558-R649 PolarHBondContact OE1-NH2 2.97Å; E558-R649 IonicContact OE2-CZ 3.69Å; E558-R649 IonicContact OE2-NE 2.99Å; E558-R649 PolarHBondContact OE2-NE 3.2Å; E558-R649 IonicContact OE2-NH2 3.79Å; K647-R649 PolarHBondContact O-N 3.45Å; R649-S651 PolarHBondContact O-N 3.31Å
650N48.3Very low59.1Low97 Ų9798.2 Ų98.252%0.51953%0.53SS..  trans-51122.7-175.9-68.4-30.6000110.9C652N650-C652 PolarHBondContact O-N 2.78Å
651S53.4Low61.4Low127 Ų12790.1 Ų90.189%0.88850%0.495SS*.  trans-75.253.2175.7-1770000111.3R649 R653R649-S651 PolarHBondContact O-N 3.31Å; S651-R653 PolarHBondContact O-N 2.96Å
652C62.8Low63.7Low28 Ų2882.3 Ų82.319%0.18945%0.453CS..  trans-82.6114.8176.9-134.10000108.4L559 N650 R655L559-C652 HydrophobicContact CD2-CB 3.56Å; L559-C652 WeakPolarHBondContact CD2-SG 3.39Å; N650-C652 PolarHBondContact O-N 2.78Å; C652-R655 PolarHBondContact SG-NE 3.28Å; C652-R655 VanDerWaalsContact SG-NE 3.44Å
653R77.9Confident66.3Low168 Ų16879.5 Ų79.563%0.63443%0.426SS*.  trans-62.3150.4169.4-64.8174.1-179.4-108.21.3109.2I525 S651 R655I525-R653 HydrophobicContact CD1-CB 3.69Å; S651-R653 PolarHBondContact O-N 2.96Å; R653-R655 VanDerWaalsContact O-CG 3.23Å; R653-R655 WeakPolarHBondContact O-CG 3.47Å; R653-R655 PolarHBondContact O-N 2.78Å
654P83Confident68.8Low62 Ų6273.6 Ų73.640%0.40339%0.387SS..  trans-53.1129.6169.9-26.235.4000111I525 L559 Y561I525-P654 WeakPolarHBondContact CD1-O 3.41Å; L559-P654 CarbonylContact O-C 3.56Å; Y561-P654 HydrophobicContact CD2-CB 4.3Å
655R88.4Confident71.6Confident21 Ų2169.7 Ų69.78%0.07937%0.367CS..  trans-115-13.2-174.2-60.8-159.7-176.5-172.2-6.2113.4I525 A527 F528 L559 C652 R653 P704I525-R655 HydrophobicContact CD1-CG 4.06Å; A527-R655 HydrophobicContact CB-CB 4.15Å; A527-R655 WeakPolarHBondContact O-CD 3.42Å; A527-R655 PolarHBondContact O-NH1 2.89Å; F528-R655 PolarHBondContact O-NH1 2.91Å; L559-R655 HydrophobicContact CD2-CG 4.47Å; L559-R655 PolarHBondContact O-N 2.64Å; C652-R655 PolarHBondContact SG-NE 3.28Å; C652-R655 VanDerWaalsContact SG-NE 3.44Å; R653-R655 VanDerWaalsContact O-CG 3.23Å; R653-R655 WeakPolarHBondContact O-CG 3.47Å; R653-R655 PolarHBondContact O-N 2.78Å; R655-P704 PolarHBondContact NH2-O 3.29Å
656V88.6Confident73.4Confident3 Ų363 Ų632%0.01833%0.331CS..BIsolated β-bridgetrans-125.1133.6-176.5-173.60000107.4L547 L555 L559 I560 Y561 E661 V662 L690L547-V656 HydrophobicContact CD1-CG1 3.82Å; L547-V656 HydrophobicContact CD1-CG2 4.06Å; L555-V656 HydrophobicContact CD1-CG2 4.09Å; L559-V656 PolarHBondContact O-N 2.92Å; I560-V656 CarbonylContact C-O 3.58Å; I560-V656 WeakPolarHBondContact CA-O 3.29Å; I560-V656 HydrophobicContact CG1-CB 4.29Å; Y561-V656 PolarHBondContact N-O 3.03Å; V656-E661 CarbonylContact C-O 3.47Å; V656-E661 WeakPolarHBondContact CA-O 3.3Å; V656-V662 HydrophobicContact CB-CG1 4.12Å; V656-V662 HydrophobicContact CG1-CG1 3.98Å; V656-V662 HydrophobicContact CG2-CG1 3.78Å; V656-L690 HydrophobicContact CG2-CD2 4.14Å
657G86.2Confident75.7Confident14 Ų1459.1 Ų59.114%0.14430%0.303CS..  trans-65.7160.6172.200000112.1N659 G660 E661G657-N659 WeakPolarHBondContact CA-OD1 3.28Å; G657-N659 PolarHBondContact O-N 2.99Å; G657-G660 PolarHBondContact O-N 3.31Å; G657-E661 PolarHBondContact N-O 3.26Å
658S83.4Confident78.2Confident67 Ų6750.7 Ų50.747%0.46927%0.266SS..THydrogen-bonded Turntrans-60.8-17.2176.552.30000114Y561 S563Y561-S658 VanDerWaalsContact O-CB 3.3Å; Y561-S658 WeakPolarHBondContact O-CB 3.19Å; S563-S658 WeakPolarHBondContact OG-CB 3.46Å; S563-S658 PolarHBondContact OG-OG 2.86Å
659N84.8Confident80.7Confident73 Ų7345.4 Ų45.439%0.3923%0.234SC..THydrogen-bonded Turntrans-95-0.417858.5-7.3000114W546 G657 E661W546-N659 HydrophobicContact CZ3-CB 4.03Å; W546-N659 WeakPolarHBondContact CZ3-ND2 3.42Å; G657-N659 WeakPolarHBondContact CA-OD1 3.28Å; G657-N659 PolarHBondContact O-N 2.99Å; N659-E661 PolarHBondContact ND2-OE2 3.19Å; N659-E661 WeakPolarHBondContact OD1-CB 3.37Å; N659-E661 PolarHBondContact OD1-N 3.01Å; N659-E661 VanDerWaalsContact OD1-N 3.08Å
660G86.9Confident83.1Confident0 Ų039.3 Ų39.30%021%0.214CC..SBendtrans84.88.9-174.500000115.1L547 M552 G657L547-G660 PolarHBondContact N-O 3.41Å; M552-G660 WeakPolarHBondContact SD-CA 3.45Å; M552-G660 PolarHBondContact SD-N 3.47Å; G657-G660 PolarHBondContact O-N 3.31Å
661E90Very high85.2Confident28 Ų2835.4 Ų35.413%0.13119%0.192CC..EExtended strand (participates in β ladder)trans-68.9134.6178.1-175.4178.3157.200112W524 P544 Y545 W546 V656 G657 N659 W663W524-E661 VanDerWaalsContact CH2-OE1 3.24Å; W524-E661 WeakPolarHBondContact CH2-OE1 3.18Å; W524-E661 WeakPolarHBondContact CZ3-OE1 3.33Å; P544-E661 HydrophobicContact CB-CG 3.62Å; Y545-E661 CarbonylContact O-C 3.23Å; Y545-E661 WeakPolarHBondContact O-CA 3.45Å; W546-E661 HydrophobicContact CE3-CB 4.32Å; W546-E661 HydrophobicContact CH2-CB 4.16Å; W546-E661 HydrophobicContact CH2-CG 4.33Å; W546-E661 HydrophobicContact CZ3-CB 3.91Å; V656-E661 CarbonylContact C-O 3.47Å; V656-E661 WeakPolarHBondContact CA-O 3.3Å; G657-E661 PolarHBondContact N-O 3.26Å; N659-E661 PolarHBondContact ND2-OE2 3.19Å; N659-E661 WeakPolarHBondContact OD1-CB 3.37Å; N659-E661 PolarHBondContact OD1-N 3.01Å; N659-E661 VanDerWaalsContact OD1-N 3.08Å; E661-W663 PolarHBondContact OE1-NE1 3.41Å
662V90.8Very high87Confident0 Ų029.6 Ų29.60%015%0.152CC..EExtended strand (participates in β ladder)trans-138.1147.2177.6-75.30000111.9A527 Y545 L547 V656 F664 L686 L690A527-V662 HydrophobicContact CB-CB 4.21Å; A527-V662 HydrophobicContact CB-CG1 4.04Å; Y545-V662 PolarHBondContact N-O 3.2Å; Y545-V662 PolarHBondContact O-N 2.94Å; L547-V662 HydrophobicContact CD1-CG1 3.88Å; L547-V662 HydrophobicContact CD2-CG2 4.17Å; L547-V662 HydrophobicContact CG-CG1 4.07Å; L547-V662 HydrophobicContact CG-CG2 4.02Å; V656-V662 HydrophobicContact CB-CG1 4.12Å; V656-V662 HydrophobicContact CG1-CG1 3.98Å; V656-V662 HydrophobicContact CG2-CG1 3.78Å; V662-F664 HydrophobicContact CB-CE2 3.9Å; V662-F664 HydrophobicContact CB-CZ 3.98Å; V662-F664 HydrophobicContact CG2-CE2 3.6Å; V662-F664 HydrophobicContact CG2-CZ 3.86Å; V662-L686 HydrophobicContact CG2-CD1 4.33Å; V662-L690 HydrophobicContact CG1-CD2 4.34Å
663W91.3Very high88.3Confident53 Ų5330.9 Ų30.920%0.20116%0.16CC..EExtended strand (participates in β ladder)trans-125146-178-70.177.9000109.7W524 C526 A527 L541 Y542 G543 P544 E661W524-W663 AromaticContact CD2-NE1 3.94Å; W524-W663 AromaticContact CE3-CD1 3.46Å; W524-W663 VanDerWaalsContact CE3-CD1 3.46Å; W524-W663 HydrophobicContact CE3-CG 4.23Å; W524-W663 AromaticContact CE3-NE1 3.43Å; W524-W663 AromaticContact CH2-NE1 3.95Å; W524-W663 AromaticContact CZ3-CD1 3.75Å; W524-W663 AromaticContact CZ3-NE1 3.43Å; C526-W663 CarbonylContact C-O 3.46Å; C526-W663 VanDerWaalsContact CA-O 3.31Å; C526-W663 WeakPolarHBondContact CA-O 3.47Å; A527-W663 PolarHBondContact N-O 3.07Å; L541-W663 HydrophobicContact CB-CB 4.31Å; L541-W663 HydrophobicContact CB-CE3 4.07Å; L541-W663 HydrophobicContact CD1-CB 4.4Å; Y542-W663 WeakPolarHBondContact O-CA 3.42Å; G543-W663 VanDerWaalsContact C-CH2 3.47Å; G543-W663 VanDerWaalsContact O-CH2 3.23Å; G543-W663 WeakPolarHBondContact O-CH2 3.25Å; G543-W663 VanDerWaalsContact O-CZ3 3.3Å; G543-W663 WeakPolarHBondContact O-CZ3 3.32Å; P544-W663 HydrophobicContact CB-CZ2 4.36Å; E661-W663 PolarHBondContact OE1-NE1 3.41Å
664F90.4Very high88.7Confident0 Ų025.9 Ų25.90%016%0.161CC..EExtended strand (participates in β ladder)trans-143.9144.9-177.2-56.5-84.3000113A527 F528 L541 Y542 Y545 V662 V669 L686A527-F664 HydrophobicContact CB-CD1 4.15Å; A527-F664 HydrophobicContact CB-CE1 3.61Å; A527-F664 HydrophobicContact CB-CZ 4.05Å; F528-F664 HydrophobicContact CB-CD1 4.39Å; F528-F664 HydrophobicContact CD1-CD1 4.43Å; F528-F664 AromaticContact CD1-CE1 3.96Å; F528-F664 HydrophobicContact CD1-CE1 3.96Å; F528-F664 AromaticContact CD2-CD1 3.19Å; F528-F664 HydrophobicContact CD2-CD1 3.19Å; F528-F664 AromaticContact CD2-CE1 3.46Å; F528-F664 HydrophobicContact CD2-CE1 3.46Å; F528-F664 VanDerWaalsContact CD2-CE1 3.46Å; F528-F664 HydrophobicContact CD2-CG 4.19Å; F528-F664 AromaticContact CE1-CE1 3.9Å; F528-F664 HydrophobicContact CE1-CE1 3.9Å; F528-F664 AromaticContact CE2-CD1 3.39Å; F528-F664 HydrophobicContact CE2-CD1 3.39Å; F528-F664 AromaticContact CE2-CE1 3.35Å; F528-F664 HydrophobicContact CE2-CE1 3.35Å; F528-F664 HydrophobicContact CE2-CG 4.21Å; F528-F664 HydrophobicContact CE2-CZ 4.18Å; F528-F664 AromaticContact CG-CD1 3.76Å; F528-F664 HydrophobicContact CG-CD1 3.76Å; F528-F664 AromaticContact CG-CE1 3.76Å; F528-F664 HydrophobicContact CG-CE1 3.76Å; F528-F664 HydrophobicContact CZ-CD1 4.14Å; F528-F664 AromaticContact CZ-CE1 3.6Å; F528-F664 HydrophobicContact CZ-CE1 3.6Å; F528-F664 HydrophobicContact CZ-CZ 4.2Å; L541-F664 CarbonylContact C-O 3.55Å; L541-F664 WeakPolarHBondContact CA-O 3.29Å; Y542-F664 PolarHBondContact N-O 3.13Å; Y542-F664 PolarHBondContact O-N 3.22Å; Y545-F664 AromaticContact CD2-CD2 3.9Å; Y545-F664 HydrophobicContact CD2-CD2 3.9Å; Y545-F664 HydrophobicContact CD2-CE2 4.33Å; Y545-F664 HydrophobicContact CE2-CD2 4.43Å; V662-F664 HydrophobicContact CB-CE2 3.9Å; V662-F664 HydrophobicContact CB-CZ 3.98Å; V662-F664 HydrophobicContact CG2-CE2 3.6Å; V662-F664 HydrophobicContact CG2-CZ 3.86Å; F664-V669 HydrophobicContact CB-CB 4.05Å; F664-V669 HydrophobicContact CB-CG1 4.21Å; F664-V669 HydrophobicContact CG-CB 4.31Å; F664-L686 HydrophobicContact CE2-CD1 4Å; F664-L686 HydrophobicContact CE2-CD2 3.71Å; F664-L686 HydrophobicContact CE2-CG 4.45Å; F664-L686 HydrophobicContact CZ-CD2 3.81Å
665H89.6Confident89Confident0 Ų024.3 Ų24.30%015%0.15CC..EExtended strand (participates in β ladder)trans-64.8141.3161.6-57.1114.9000109.2C526 C529 D532 I538 G539 E667 C668 V669C526-H665 VanDerWaalsContact CB-ND1 3.31Å; C526-H665 WeakPolarHBondContact CB-ND1 3.12Å; C529-H665 PolarHBondContact SG-CE1 3.15Å; C529-H665 PolarHBondContact SG-ND1 2.81Å; C529-H665 VanDerWaalsContact SG-ND1 3.38Å; D532-H665 PolarHBondContact O-CE1 2.99Å; D532-H665 PolarHBondContact O-NE2 3.45Å; I538-H665 HydrophobicContact CB-CB 4.46Å; I538-H665 HydrophobicContact CG2-CB 3.81Å; G539-H665 PolarHBondContact O-CD2 3.2Å; G539-H665 VanDerWaalsContact O-CD2 3.29Å; H665-E667 PolarHBondContact O-N 3.06Å; H665-C668 HydrophobicContact CB-CB 4.06Å; H665-C668 WeakPolarHBondContact O-CA 3.22Å; H665-C668 WeakPolarHBondContact O-CB 3.04Å; H665-C668 PolarHBondContact O-N 2.94Å; H665-V669 PolarHBondContact O-N 3.47Å
666F86.9Confident89Confident18 Ų1829.2 Ų29.28%0.07917%0.169CC..Hα-helixtrans-52.9-53.7-176.5175.3-119.6000113L496 Y542 C668 V669 L670L496-F666 HydrophobicContact CD1-CE2 4.04Å; L496-F666 HydrophobicContact CD1-CZ 4Å; L496-F666 HydrophobicContact CD2-CD2 4.32Å; L496-F666 HydrophobicContact CD2-CE2 3.56Å; L496-F666 HydrophobicContact CD2-CZ 4.11Å; L496-F666 HydrophobicContact CG-CE2 4.3Å; L496-F666 HydrophobicContact CG-CZ 4.42Å; Y542-F666 HydrophobicContact CD2-CB 3.87Å; Y542-F666 HydrophobicContact CE2-CB 3.57Å; F666-C668 PolarHBondContact O-N 3.39Å; F666-V669 VanDerWaalsContact O-CG1 3.25Å; F666-V669 WeakPolarHBondContact O-CG1 3.31Å; F666-V669 PolarHBondContact O-N 3.48Å; F666-V669 VanDerWaalsContact O-N 3.13Å; F666-L670 HydrophobicContact CE1-CD2 3.86Å; F666-L670 HydrophobicContact CE2-CB 4.48Å; F666-L670 HydrophobicContact CE2-CD2 4.46Å; F666-L670 HydrophobicContact CZ-CD1 4.4Å; F666-L670 HydrophobicContact CZ-CD2 3.77Å; F666-L670 HydrophobicContact CZ-CG 4.48Å; F666-L670 WeakPolarHBondContact O-CB 3.25Å; F666-L670 PolarHBondContact O-N 3.28Å
667E90Very high88.8Confident11 Ų1130.8 Ų30.85%0.05118%0.179CC..Hα-helixtrans-65.9-22.1177.5-62.3-76.5173.700113.1S492 I538 H665 W671 Y721S492-E667 WeakPolarHBondContact CB-OE1 3.21Å; S492-E667 PolarHBondContact OG-OE1 3.37Å; I538-E667 HydrophobicContact CG2-CB 3.76Å; I538-E667 HydrophobicContact CG2-CG 4.05Å; H665-E667 PolarHBondContact O-N 3.06Å; E667-W671 PolarHBondContact O-N 3.09Å; E667-W671 VanDerWaalsContact OE2-CD1 3.29Å; E667-W671 PolarHBondContact OE2-NE1 2.92Å; E667-Y721 HydrophobicContact CB-CD1 3.66Å; E667-Y721 HydrophobicContact CB-CD2 3.81Å; E667-Y721 HydrophobicContact CB-CE1 3.6Å; E667-Y721 HydrophobicContact CB-CE2 3.76Å; E667-Y721 HydrophobicContact CB-CG 3.75Å; E667-Y721 HydrophobicContact CG-CD1 4.3Å; E667-Y721 HydrophobicContact CG-CE1 3.72Å; E667-Y721 HydrophobicContact CG-CE2 4.14Å; E667-Y721 WeakPolarHBondContact OE2-CE2 3.11Å; E667-Y721 PolarHBondContact OE2-OH 2.92Å
668C92.1Very high88.6Confident2 Ų233.1 Ų33.11%0.01419%0.188CC..Hα-helixtrans-75.4-27.9174.6-73.10000112.8F528 H665 F666F528-C668 HydrophobicContact CB-CB 4.32Å; F528-C668 HydrophobicContact CD2-CB 4.23Å; F528-C668 WeakPolarHBondContact CD2-O 3.42Å; H665-C668 HydrophobicContact CB-CB 4.06Å; H665-C668 WeakPolarHBondContact O-CA 3.22Å; H665-C668 WeakPolarHBondContact O-CB 3.04Å; H665-C668 PolarHBondContact O-N 2.94Å; F666-C668 PolarHBondContact O-N 3.39Å
669V90.6Very high88.3Confident10 Ų1033 Ų336%0.06120%0.197CC..Hα-helixtrans-91.7-35.9174.6630000112.5F528 F664 H665 F666 W671 A672 T675 V683 L686F528-V669 HydrophobicContact CE2-CB 4.02Å; F528-V669 HydrophobicContact CE2-CG2 4.19Å; F664-V669 HydrophobicContact CB-CB 4.05Å; F664-V669 HydrophobicContact CB-CG1 4.21Å; F664-V669 HydrophobicContact CG-CB 4.31Å; H665-V669 PolarHBondContact O-N 3.47Å; F666-V669 VanDerWaalsContact O-CG1 3.25Å; F666-V669 WeakPolarHBondContact O-CG1 3.31Å; F666-V669 PolarHBondContact O-N 3.48Å; F666-V669 VanDerWaalsContact O-N 3.13Å; V669-W671 VanDerWaalsContact C-N 3.28Å; V669-W671 PolarHBondContact O-N 3.23Å; V669-A672 VanDerWaalsContact O-CB 3.3Å; V669-A672 WeakPolarHBondContact O-CB 2.88Å; V669-A672 PolarHBondContact O-N 2.91Å; V669-T675 PolarHBondContact O-OG1 2.98Å; V669-V683 HydrophobicContact CG2-CG1 3.93Å; V669-L686 HydrophobicContact CG2-CD2 4.22Å
670L90.1Very high88Confident43 Ų4334.2 Ų34.223%0.22520%0.204CC..Hα-helixtrans-59.1-38.1177.8-176.664.2000112.6F666 Y736F666-L670 HydrophobicContact CE1-CD2 3.86Å; F666-L670 HydrophobicContact CE2-CB 4.48Å; F666-L670 HydrophobicContact CE2-CD2 4.46Å; F666-L670 HydrophobicContact CZ-CD1 4.4Å; F666-L670 HydrophobicContact CZ-CD2 3.77Å; F666-L670 HydrophobicContact CZ-CG 4.48Å; F666-L670 WeakPolarHBondContact O-CB 3.25Å; F666-L670 PolarHBondContact O-N 3.28Å; L670-Y736 HydrophobicContact CD1-CE1 4.04Å; L670-Y736 HydrophobicContact CD2-CE1 3.64Å; L670-Y736 HydrophobicContact CG-CD1 4.2Å; L670-Y736 HydrophobicContact CG-CE1 3.55Å
671W92Very high87.5Confident15 Ų1534.4 Ų34.46%0.05721%0.205CC..THydrogen-bonded Turntrans-91.111.7177.6-65.675.4000113.9E667 V669 P673 L708 Y721 L731 D732 R733 Y736E667-W671 PolarHBondContact O-N 3.09Å; E667-W671 VanDerWaalsContact OE2-CD1 3.29Å; E667-W671 PolarHBondContact OE2-NE1 2.92Å; V669-W671 VanDerWaalsContact C-N 3.28Å; V669-W671 PolarHBondContact O-N 3.23Å; W671-P673 WeakPolarHBondContact O-CD 3.45Å; W671-L708 HydrophobicContact CB-CD1 4.05Å; W671-L708 HydrophobicContact CB-CD2 3.86Å; W671-L708 HydrophobicContact CB-CG 3.77Å; W671-L708 HydrophobicContact CD2-CD2 4.12Å; W671-L708 HydrophobicContact CE3-CD2 4.04Å; W671-L708 HydrophobicContact CG-CD2 4.09Å; W671-Y721 AromaticContact CD1-CD2 3.84Å; W671-Y721 AromaticContact CD1-CE2 3.81Å; W671-Y721 AromaticContact CE2-CE2 3.9Å; W671-Y721 HydrophobicContact CG-CD2 4.22Å; W671-Y721 HydrophobicContact CG-CE2 4.43Å; W671-Y721 HydrophobicContact CZ2-CE2 4.46Å; W671-Y721 AromaticContact NE1-CD2 3.93Å; W671-Y721 AromaticContact NE1-CE2 3.42Å; W671-L731 HydrophobicContact CD2-CD2 4.43Å; W671-L731 HydrophobicContact CE3-CD2 3.97Å; W671-L731 HydrophobicContact CH2-CB 3.69Å; W671-L731 HydrophobicContact CH2-CD2 3.77Å; W671-L731 HydrophobicContact CH2-CG 4.37Å; W671-L731 HydrophobicContact CZ2-CB 4.32Å; W671-L731 HydrophobicContact CZ2-CD2 4.22Å; W671-L731 HydrophobicContact CZ3-CB 4.21Å; W671-L731 HydrophobicContact CZ3-CD2 3.62Å; W671-D732 VanDerWaalsContact CH2-O 3.29Å; W671-D732 WeakPolarHBondContact CH2-O 3.41Å; W671-R733 HydrophobicContact CH2-CG 4.4Å; W671-R733 HydrophobicContact CZ2-CG 4.16Å; W671-Y736 AromaticContact CD2-CD1 4Å; W671-Y736 HydrophobicContact CD2-CD1 4Å; W671-Y736 AromaticContact CE2-CD1 3.92Å; W671-Y736 HydrophobicContact CE3-CD1 4.33Å; W671-Y736 HydrophobicContact CG-CD1 4.38Å; W671-Y736 HydrophobicContact CZ2-CD1 4.22Å
672A92Very high87.2Confident5 Ų533.9 Ų33.94%0.04121%0.206CC..  trans-87.5113.2-176.300000112F528 V669 G674 T675 I707F528-A672 HydrophobicContact CE2-CB 3.76Å; F528-A672 HydrophobicContact CZ-CB 3.81Å; V669-A672 VanDerWaalsContact O-CB 3.3Å; V669-A672 WeakPolarHBondContact O-CB 2.88Å; V669-A672 PolarHBondContact O-N 2.91Å; A672-G674 PolarHBondContact O-N 3.08Å; A672-T675 HydrophobicContact CB-CG2 3.66Å; A672-T675 PolarHBondContact O-N 3.06Å; A672-T675 VanDerWaalsContact O-N 3.14Å; A672-T675 PolarHBondContact O-OG1 2.8Å; A672-I707 HydrophobicContact CB-CD1 4.46Å; A672-I707 HydrophobicContact CB-CG1 3.62Å
673P89.4Confident87Confident56 Ų5634.8 Ų34.836%0.36421%0.211SC..THydrogen-bonded Turntrans-63.4131.8-17526.3-35000111.7W671 T675 I707W671-P673 WeakPolarHBondContact O-CD 3.45Å; P673-T675 VanDerWaalsContact C-N 3.31Å; P673-I707 WeakPolarHBondContact CD-O 3.32Å; P673-I707 HydrophobicContact CG-CD1 4.25Å
674G86.2Confident86.8Confident63 Ų6332.8 Ų32.865%0.64921%0.207SC*.THydrogen-bonded Turntrans85.6-6.7-178.500000115A672A672-G674 PolarHBondContact O-N 3.08Å
675T89.9Confident86.8Confident28 Ų2834.2 Ų34.217%0.17222%0.222CC..  trans-80156167.570.90000111.2F528 V669 A672 P673 G684 L686 A689F528-T675 HydrophobicContact CZ-CG2 4.47Å; V669-T675 PolarHBondContact O-OG1 2.98Å; A672-T675 HydrophobicContact CB-CG2 3.66Å; A672-T675 PolarHBondContact O-N 3.06Å; A672-T675 VanDerWaalsContact O-N 3.14Å; A672-T675 PolarHBondContact O-OG1 2.8Å; P673-T675 VanDerWaalsContact C-N 3.31Å; T675-G684 VanDerWaalsContact CA-O 3.3Å; T675-G684 WeakPolarHBondContact CA-O 3.47Å; T675-L686 HydrophobicContact CG2-CD2 4.17Å; T675-A689 HydrophobicContact CG2-CB 3.51Å
676Y87.4Confident86.8Confident124 Ų12434.6 Ų34.649%0.48622%0.224SC..EExtended strand (participates in β ladder)trans-152.7142.617556.1-89.2000110.9N678 V683 G684Y676-N678 VanDerWaalsContact CE2-OD1 3.32Å; Y676-N678 WeakPolarHBondContact CE2-OD1 3.47Å; Y676-V683 CarbonylContact O-C 3.19Å; Y676-V683 WeakPolarHBondContact O-CA 3.32Å; Y676-G684 PolarHBondContact N-O 3.23Å; Y676-G684 PolarHBondContact O-N 2.91Å
677V84.7Confident87Confident36 Ų3634.1 Ų34.122%0.21823%0.225CC..EExtended strand (participates in β ladder)trans-91.3113.5177-169.30000109.2N445 A682 V683N445-V677 PolarHBondContact ND2-O 2.85Å; N445-V677 PolarHBondContact OD1-O 3.12Å; V677-A682 CarbonylContact C-O 3.46Å; V677-V683 HydrophobicContact CG2-CG2 4.28Å
678N82.3Confident87.1Confident64 Ų6436.7 Ų36.734%0.34224%0.239SC..  trans-67.1150.7170.6-72.690.8000110.5Y676 N680 G681 A682Y676-N678 VanDerWaalsContact CE2-OD1 3.32Å; Y676-N678 WeakPolarHBondContact CE2-OD1 3.47Å; N678-N680 WeakPolarHBondContact CB-OD1 3.47Å; N678-N680 PolarHBondContact O-N 3.42Å; N678-G681 PolarHBondContact O-N 2.88Å; N678-A682 HydrophobicContact CB-CB 4.38Å; N678-A682 PolarHBondContact N-O 2.85Å
679G76.4Confident87.1Confident64 Ų6436.7 Ų36.766%0.6624%0.238SC*.THydrogen-bonded Turntrans-62.7-4.6179.100000115.9
680N78.8Confident87.2Confident99 Ų9936.2 Ų36.253%0.52924%0.236SC..THydrogen-bonded Turntrans-96.26.117168.4-10.2000113.6N678 A682N678-N680 WeakPolarHBondContact CB-OD1 3.47Å; N678-N680 PolarHBondContact O-N 3.42Å; N680-A682 VanDerWaalsContact OD1-CB 3.31Å; N680-A682 WeakPolarHBondContact OD1-CB 3.12Å; N680-A682 PolarHBondContact OD1-N 3.15Å; N680-A682 VanDerWaalsContact OD1-N 3.12Å
681G77Confident87.3Confident3 Ų337.4 Ų37.43%0.03124%0.24CC..SBendtrans85.3-4.6-178.600000115.6N678N678-G681 PolarHBondContact O-N 2.88Å
682A83.1Confident87.2Confident18 Ų1840 Ų4015%0.14926%0.255CS..  trans-72.7153.2173.100000111.4S504 V677 N678 N680S504-A682 WeakPolarHBondContact OG-CB 3.4Å; V677-A682 CarbonylContact C-O 3.46Å; N678-A682 HydrophobicContact CB-CB 4.38Å; N678-A682 PolarHBondContact N-O 2.85Å; N680-A682 VanDerWaalsContact OD1-CB 3.31Å; N680-A682 WeakPolarHBondContact OD1-CB 3.12Å; N680-A682 PolarHBondContact OD1-N 3.15Å; N680-A682 VanDerWaalsContact OD1-N 3.12Å
683V86.6Confident87.3Confident18 Ų1839.8 Ų39.811%0.10925%0.253CS..EExtended strand (participates in β ladder)trans-114.1119.8174.9-179.40000110.1Y545 V669 Y676 V677 L686Y545-V683 HydrophobicContact CD1-CB 4.16Å; Y545-V683 HydrophobicContact CD1-CG2 4.12Å; Y545-V683 HydrophobicContact CE1-CB 4.08Å; Y545-V683 HydrophobicContact CE1-CG2 3.52Å; V669-V683 HydrophobicContact CG2-CG1 3.93Å; Y676-V683 CarbonylContact O-C 3.19Å; Y676-V683 WeakPolarHBondContact O-CA 3.32Å; V677-V683 HydrophobicContact CG2-CG2 4.28Å; V683-L686 HydrophobicContact CB-CD1 4.24Å; V683-L686 HydrophobicContact CB-CD2 4.3Å; V683-L686 HydrophobicContact CB-CG 4.29Å; V683-L686 HydrophobicContact CG1-CD1 4.4Å; V683-L686 HydrophobicContact CG1-CD2 3.63Å; V683-L686 HydrophobicContact CG1-CG 3.92Å
684G88.1Confident87.4Confident11 Ų1138.1 Ų38.111%0.11324%0.241CC..EExtended strand (participates in β ladder)trans-88.1168.8172.700000113T675 Y676 L686T675-G684 VanDerWaalsContact CA-O 3.3Å; T675-G684 WeakPolarHBondContact CA-O 3.47Å; Y676-G684 PolarHBondContact N-O 3.23Å; Y676-G684 PolarHBondContact O-N 2.91Å; G684-L686 VanDerWaalsContact C-N 3.25Å; G684-L686 PolarHBondContact O-N 3.43Å
685G89.1Confident87.6Confident31 Ų3140.6 Ų40.632%0.3224%0.239SC..  trans75.81177.200000116.1G687 A689G685-G687 VanDerWaalsContact C-N 3.33Å; G685-G687 PolarHBondContact O-N 3.26Å; G685-A689 WeakPolarHBondContact O-CB 3.37Å; G685-A689 PolarHBondContact O-N 2.83Å; G685-A689 VanDerWaalsContact O-N 3.12Å
686L91Very high87.7Confident8 Ų840.3 Ų40.34%0.04224%0.239CC..Hα-helixtrans-58.5-34.8-173.2-68.6177.7000114.7Y545 L547 V662 F664 V669 T675 V683 G684 L690Y545-L686 HydrophobicContact CG-CD1 4.33Å; L547-L686 HydrophobicContact CD2-CB 3.77Å; V662-L686 HydrophobicContact CG2-CD1 4.33Å; F664-L686 HydrophobicContact CE2-CD1 4Å; F664-L686 HydrophobicContact CE2-CD2 3.71Å; F664-L686 HydrophobicContact CE2-CG 4.45Å; F664-L686 HydrophobicContact CZ-CD2 3.81Å; V669-L686 HydrophobicContact CG2-CD2 4.22Å; T675-L686 HydrophobicContact CG2-CD2 4.17Å; V683-L686 HydrophobicContact CB-CD1 4.24Å; V683-L686 HydrophobicContact CB-CD2 4.3Å; V683-L686 HydrophobicContact CB-CG 4.29Å; V683-L686 HydrophobicContact CG1-CD1 4.4Å; V683-L686 HydrophobicContact CG1-CD2 3.63Å; V683-L686 HydrophobicContact CG1-CG 3.92Å; G684-L686 VanDerWaalsContact C-N 3.25Å; G684-L686 PolarHBondContact O-N 3.43Å; L686-L690 WeakPolarHBondContact O-CB 3.02Å; L686-L690 PolarHBondContact O-N 3.16Å
687G90.8Very high88.1Confident8 Ų838.7 Ų38.78%0.08224%0.236CC..Hα-helixtrans-62.7-61179.800000113.3G685 A689 L690 Q691G685-G687 VanDerWaalsContact C-N 3.33Å; G685-G687 PolarHBondContact O-N 3.26Å; G687-A689 VanDerWaalsContact C-N 3.3Å; G687-A689 PolarHBondContact O-N 3.01Å; G687-L690 PolarHBondContact O-N 2.98Å; G687-Q691 PolarHBondContact O-N 3.38Å
688D90.9Very high88.6Confident65 Ų6537 Ų3735%0.34823%0.226SC..Hα-helixtrans-55.1-44.9175.3-76.78.6000110.8R622 Q691 L692R622-D688 IonicContact CZ-OD2 2.62Å; R622-D688 IonicContact NE-OD2 3.16Å; R622-D688 VanDerWaalsContact NH2-CG 3.34Å; R622-D688 IonicContact NH2-OD1 3.53Å; R622-D688 PolarHBondContact NH2-OD1 2.85Å; R622-D688 VanDerWaalsContact NH2-OD1 3.16Å; R622-D688 IonicContact NH2-OD2 3.62Å; R622-D688 PolarHBondContact NH2-OD2 2.96Å; D688-Q691 PolarHBondContact O-N 2.89Å; D688-L692 WeakPolarHBondContact O-CG 3.38Å; D688-L692 PolarHBondContact O-N 2.82Å
689A93Very high89.3Confident1 Ų135.7 Ų35.71%0.00822%0.222CC..Hα-helixtrans-65.3-41.3-179.800000113F528 T675 G685 G687 L692 A693 I707F528-A689 HydrophobicContact CE1-CB 4.26Å; F528-A689 HydrophobicContact CZ-CB 4.15Å; T675-A689 HydrophobicContact CG2-CB 3.51Å; G685-A689 WeakPolarHBondContact O-CB 3.37Å; G685-A689 PolarHBondContact O-N 2.83Å; G685-A689 VanDerWaalsContact O-N 3.12Å; G687-A689 VanDerWaalsContact C-N 3.3Å; G687-A689 PolarHBondContact O-N 3.01Å; A689-L692 PolarHBondContact O-N 2.81Å; A689-A693 WeakPolarHBondContact O-CB 3.36Å; A689-A693 PolarHBondContact O-N 2.8Å; A689-I707 VanDerWaalsContact O-CD1 3.28Å; A689-I707 WeakPolarHBondContact O-CD1 3.37Å
690L92.8Very high90.2Very high1 Ų137 Ų371%0.00521%0.21CC..Hα-helixtrans-68.8-40.7178.1-177.455.8000111.1A527 F528 L547 L555 V656 V662 L686 G687 L692 A693 L694A527-L690 HydrophobicContact CB-CD1 4.02Å; A527-L690 HydrophobicContact CB-CD2 4.32Å; A527-L690 VanDerWaalsContact O-CD1 3.25Å; A527-L690 WeakPolarHBondContact O-CD1 3.1Å; F528-L690 HydrophobicContact CD1-CD1 4.1Å; F528-L690 HydrophobicContact CE1-CB 4.25Å; F528-L690 HydrophobicContact CE1-CD1 4.31Å; L547-L690 HydrophobicContact CD1-CD2 3.89Å; L547-L690 HydrophobicContact CD2-CD2 4.46Å; L555-L690 HydrophobicContact CD1-CD2 3.81Å; L555-L690 HydrophobicContact CD1-CG 4.4Å; L555-L690 HydrophobicContact CD2-CG 4.29Å; V656-L690 HydrophobicContact CG2-CD2 4.14Å; V662-L690 HydrophobicContact CG1-CD2 4.34Å; L686-L690 WeakPolarHBondContact O-CB 3.02Å; L686-L690 PolarHBondContact O-N 3.16Å; G687-L690 PolarHBondContact O-N 2.98Å; L690-L692 VanDerWaalsContact C-N 3.33Å; L690-L692 PolarHBondContact O-N 2.99Å; L690-A693 PolarHBondContact O-N 3.14Å; L690-L694 HydrophobicContact CD1-CD1 3.84Å; L690-L694 HydrophobicContact CD1-CG 4.01Å; L690-L694 HydrophobicContact CG-CD1 3.76Å; L690-L694 HydrophobicContact CG-CG 4.42Å; L690-L694 WeakPolarHBondContact O-CB 3.24Å; L690-L694 VanDerWaalsContact O-CD1 3.29Å; L690-L694 WeakPolarHBondContact O-CD1 3.3Å; L690-L694 WeakPolarHBondContact O-CG 3.36Å; L690-L694 PolarHBondContact O-N 3.26Å
691Q91.2Very high90.9Very high68 Ų6834.5 Ų34.532%0.31820%0.2SC..Hα-helixtrans-60.4-41.8172.8-169.5-173.775.600111.6L555 G687 D688 N695L555-Q691 HydrophobicContact CD2-CB 4.36Å; G687-Q691 PolarHBondContact O-N 3.38Å; D688-Q691 PolarHBondContact O-N 2.89Å; Q691-N695 PolarHBondContact O-N 3.08Å; Q691-N695 PolarHBondContact O-ND2 2.82Å
692L91.5Very high91.7Very high69 Ų6940.4 Ų40.436%0.36123%0.227SC..Hα-helixtrans-62.2-47.5173.7-73.5170.1000111.9D688 A689 L690 L694 N695 A696 I707D688-L692 WeakPolarHBondContact O-CG 3.38Å; D688-L692 PolarHBondContact O-N 2.82Å; A689-L692 PolarHBondContact O-N 2.81Å; L690-L692 VanDerWaalsContact C-N 3.33Å; L690-L692 PolarHBondContact O-N 2.99Å; L692-L694 PolarHBondContact O-N 3.49Å; L692-N695 PolarHBondContact O-N 3.48Å; L692-A696 WeakPolarHBondContact O-CB 3.47Å; L692-A696 PolarHBondContact O-N 3.31Å; L692-A696 VanDerWaalsContact O-N 3.08Å; L692-I707 HydrophobicContact CB-CD1 4.34Å
693A93Very high92.2Very high0 Ų044 Ų440%024%0.239CC..Hα-helixtrans-57.1-47.3179.300000112.2F528 A689 L690 N695 A696 G705 A706 I707F528-A693 HydrophobicContact CD1-CB 3.53Å; F528-A693 HydrophobicContact CE1-CB 4.08Å; A689-A693 WeakPolarHBondContact O-CB 3.36Å; A689-A693 PolarHBondContact O-N 2.8Å; L690-A693 PolarHBondContact O-N 3.14Å; A693-N695 PolarHBondContact O-N 2.95Å; A693-A696 PolarHBondContact O-N 3.26Å; A693-A696 VanDerWaalsContact O-N 3.15Å; A693-G705 CarbonylContact O-C 3.53Å; A693-G705 VanDerWaalsContact O-C 3.25Å; A693-G705 WeakPolarHBondContact O-CA 3.34Å; A693-G705 PolarHBondContact O-N 2.91Å; A693-A706 PolarHBondContact O-N 3.07Å; A693-A706 VanDerWaalsContact O-N 3.16Å; A693-I707 HydrophobicContact CB-CB 3.78Å; A693-I707 HydrophobicContact CB-CD1 3.95Å; A693-I707 HydrophobicContact CB-CG1 4.13Å
694L90.8Very high92.5Very high21 Ų2144.2 Ų44.211%0.1124%0.241CC..Hα-helixtrans-69.8-32.2-174-68.9162000113L555 L559 L690 L692L555-L694 HydrophobicContact CD2-CD1 3.73Å; L559-L694 HydrophobicContact CD1-CD1 3.32Å; L559-L694 HydrophobicContact CD1-CD2 3.59Å; L559-L694 HydrophobicContact CD1-CG 3.98Å; L559-L694 HydrophobicContact CD2-CD2 4.27Å; L690-L694 HydrophobicContact CD1-CD1 3.84Å; L690-L694 HydrophobicContact CD1-CG 4.01Å; L690-L694 HydrophobicContact CG-CD1 3.76Å; L690-L694 HydrophobicContact CG-CG 4.42Å; L690-L694 WeakPolarHBondContact O-CB 3.24Å; L690-L694 VanDerWaalsContact O-CD1 3.29Å; L690-L694 WeakPolarHBondContact O-CD1 3.3Å; L690-L694 WeakPolarHBondContact O-CG 3.36Å; L690-L694 PolarHBondContact O-N 3.26Å; L692-L694 PolarHBondContact O-N 3.49Å
695N90.3Very high92.7Very high116 Ų11643.7 Ų43.762%0.6224%0.236SC*.Hα-helixtrans-73.1-31.1171.9-71.8-49.2000111.8Q691 L692 A693 H697Q691-N695 PolarHBondContact O-N 3.08Å; Q691-N695 PolarHBondContact O-ND2 2.82Å; L692-N695 PolarHBondContact O-N 3.48Å; A693-N695 PolarHBondContact O-N 2.95Å; N695-H697 PolarHBondContact O-ND1 2.95Å
696A93.1Very high93Very high21 Ų2142.3 Ų42.317%0.17422%0.221CC..PPolyproline II helixtrans-79.6123.3-179.800000112.8L692 A693 P704 G705 A706L692-A696 WeakPolarHBondContact O-CB 3.47Å; L692-A696 PolarHBondContact O-N 3.31Å; L692-A696 VanDerWaalsContact O-N 3.08Å; A693-A696 PolarHBondContact O-N 3.26Å; A693-A696 VanDerWaalsContact O-N 3.15Å; A696-P704 WeakPolarHBondContact O-CA 3.31Å; A696-G705 PolarHBondContact O-N 3.38Å; A696-A706 HydrophobicContact CB-CB 4.1Å; A696-A706 VanDerWaalsContact CB-O 3.22Å; A696-A706 WeakPolarHBondContact CB-O 3.44Å; A696-A706 WeakPolarHBondContact O-CB 3.32Å; A696-A706 PolarHBondContact O-N 2.98Å
697H95.2Very high93.1Very high91 Ų9142.2 Ų42.242%0.42122%0.221SC..BIsolated β-bridgetrans-94.5139.9173.8-69.260.8000110.3N695 S699N695-H697 PolarHBondContact O-ND1 2.95Å; H697-S699 PolarHBondContact O-N 3.49Å
698C96.7Very high93.3Very high0 Ų042 Ų420%022%0.218CC..BIsolated β-bridgetrans-76.9124.6-176.5175.30000111.8H700 C701 Q702 K703 A706 H720 C723C698-H700 PolarHBondContact O-N 3Å; C698-H700 PolarHBondContact SG-N 3.2Å; C698-H700 VanDerWaalsContact SG-N 3.38Å; C698-C701 VanDerWaalsContact CB-SG 3.53Å; C698-C701 PolarHBondContact O-N 3.17Å; C698-Q702 WeakPolarHBondContact O-CA 3.13Å; C698-Q702 PolarHBondContact O-N 3.16Å; C698-K703 PolarHBondContact N-O 2.93Å; C698-A706 HydrophobicContact CB-CB 3.82Å; C698-H720 VanDerWaalsContact CB-CE1 3.47Å; C698-H720 WeakPolarHBondContact CB-CE1 3.23Å; C698-H720 WeakPolarHBondContact CB-ND1 3.3Å; C698-C723 WeakPolarHBondContact SG-CB 3.3Å
699S95.7Very high93.4Very high36 Ų3642 Ų4225%0.25222%0.223SC..THydrogen-bonded Turntrans-59.7-18.4179.2-45.20000114.4H697 Q702 L717 S718H697-S699 PolarHBondContact O-N 3.49Å; S699-Q702 PolarHBondContact O-NE2 3.38Å; S699-L717 WeakPolarHBondContact OG-CA 3.28Å; S699-L717 WeakPolarHBondContact OG-CD2 3.41Å; S699-S718 WeakPolarHBondContact CB-O 3.39Å; S699-S718 PolarHBondContact N-O 2.99Å; S699-S718 PolarHBondContact OG-N 3.19Å; S699-S718 PolarHBondContact OG-O 2.98Å
700H94.9Very high93.5Very high92 Ų9242.4 Ų42.443%0.42623%0.225SC..THydrogen-bonded Turntrans-98.1-50.4-179.9178.1-80.6000112.6C698 Y719 C723C698-H700 PolarHBondContact O-N 3Å; C698-H700 PolarHBondContact SG-N 3.2Å; C698-H700 VanDerWaalsContact SG-N 3.38Å; H700-Y719 HydrophobicContact CB-CD1 4.28Å; H700-Y719 HydrophobicContact CB-CE1 4.43Å; H700-C723 HydrophobicContact CB-CB 4.01Å
701C94.8Very high93.5Very high47 Ų4746 Ų4632%0.31825%0.249SC..THydrogen-bonded Turntrans-107.2-3.6-17574.20000115.2C698 K703 H720C698-C701 VanDerWaalsContact CB-SG 3.53Å; C698-C701 PolarHBondContact O-N 3.17Å; C701-K703 PolarHBondContact O-N 3.02Å; C701-H720 VanDerWaalsContact SG-CE1 3.51Å; C701-H720 PolarHBondContact SG-ND1 2.71Å; C701-H720 VanDerWaalsContact SG-ND1 3.42Å
702Q94Very high93.6Very high127 Ų12746 Ų4659%0.59325%0.252SS*.  trans58.22.9-178.7-51.9-58.8-32.100116.6C698 S699C698-Q702 WeakPolarHBondContact O-CA 3.13Å; C698-Q702 PolarHBondContact O-N 3.16Å; S699-Q702 PolarHBondContact O-NE2 3.38Å
703K93Very high93.5Very high94 Ų9451.1 Ų51.141%0.40927%0.266SS..  trans-72.4148.7169.9-60-176.5-178.8-1770111.4E531 C698 C701E531-K703 VanDerWaalsContact CD-NZ 3.32Å; E531-K703 IonicContact OE1-NZ 2.63Å; E531-K703 PolarHBondContact OE1-NZ 2.97Å; E531-K703 IonicContact OE2-NZ 3.24Å; E531-K703 PolarHBondContact OE2-NZ 3.24Å; C698-K703 PolarHBondContact N-O 2.93Å; C701-K703 PolarHBondContact O-N 3.02Å
704P93Very high93.5Very high22 Ų2255.2 Ų55.214%0.14331%0.308CS..BIsolated β-bridgetrans-69.9162.5169.830.9-36.2000112.2R655 A696 H720R655-P704 PolarHBondContact NH2-O 3.29Å; A696-P704 WeakPolarHBondContact O-CA 3.31Å; P704-H720 PolarHBondContact O-NE2 2.96Å
705G92.9Very high93.6Very high0 Ų055.6 Ų55.60%031%0.313CS..  trans107.213.4-17900000115F528 A693 A696 I707 H720F528-G705 CarbonylContact O-C 3.57Å; F528-G705 WeakPolarHBondContact O-CA 3.1Å; A693-G705 CarbonylContact O-C 3.53Å; A693-G705 VanDerWaalsContact O-C 3.25Å; A693-G705 WeakPolarHBondContact O-CA 3.34Å; A693-G705 PolarHBondContact O-N 2.91Å; A696-G705 PolarHBondContact O-N 3.38Å; G705-I707 PolarHBondContact O-N 2.98Å; G705-H720 PolarHBondContact O-CD2 3.39Å; G705-H720 PolarHBondContact O-NE2 2.85Å
706A94.3Very high93.7Very high1 Ų155.8 Ų55.81%0.00831%0.314CS..  trans-81.679.2-169.300000111.9A693 A696 C698 S718 Y719A693-A706 PolarHBondContact O-N 3.07Å; A693-A706 VanDerWaalsContact O-N 3.16Å; A696-A706 HydrophobicContact CB-CB 4.1Å; A696-A706 VanDerWaalsContact CB-O 3.22Å; A696-A706 WeakPolarHBondContact CB-O 3.44Å; A696-A706 WeakPolarHBondContact O-CB 3.32Å; A696-A706 PolarHBondContact O-N 2.98Å; C698-A706 HydrophobicContact CB-CB 3.82Å; A706-S718 WeakPolarHBondContact O-CB 3.11Å; A706-Y719 CarbonylContact C-O 3.53Å
707I94Very high93.8Very high7 Ų756.6 Ų56.64%0.03632%0.315CS..  trans-76.2-24-170.4-167.446.3000114.8F528 A672 P673 A689 L692 A693 G705 Y719F528-I707 HydrophobicContact CB-CG2 4.04Å; F528-I707 HydrophobicContact CD1-CB 4.11Å; F528-I707 HydrophobicContact CD1-CG1 4.07Å; F528-I707 HydrophobicContact CD1-CG2 4.3Å; F528-I707 HydrophobicContact CD2-CG2 4.25Å; F528-I707 HydrophobicContact CE1-CD1 4.46Å; F528-I707 HydrophobicContact CE1-CG1 4Å; F528-I707 HydrophobicContact CG-CB 4.28Å; F528-I707 HydrophobicContact CG-CG1 4.48Å; F528-I707 HydrophobicContact CG-CG2 3.96Å; F528-I707 HydrophobicContact CZ-CG1 4.36Å; A672-I707 HydrophobicContact CB-CD1 4.46Å; A672-I707 HydrophobicContact CB-CG1 3.62Å; P673-I707 WeakPolarHBondContact CD-O 3.32Å; P673-I707 HydrophobicContact CG-CD1 4.25Å; A689-I707 VanDerWaalsContact O-CD1 3.28Å; A689-I707 WeakPolarHBondContact O-CD1 3.37Å; L692-I707 HydrophobicContact CB-CD1 4.34Å; A693-I707 HydrophobicContact CB-CB 3.78Å; A693-I707 HydrophobicContact CB-CD1 3.95Å; A693-I707 HydrophobicContact CB-CG1 4.13Å; G705-I707 PolarHBondContact O-N 2.98Å; I707-Y719 PolarHBondContact N-O 3.5Å
708L94.7Very high93.8Very high4 Ų453.1 Ų53.12%0.02130%0.3CS..EExtended strand (participates in β ladder)trans-80.4128.5171.9-67.579000109.2W671 S718 Y719 Y721 L731 L738W671-L708 HydrophobicContact CB-CD1 4.05Å; W671-L708 HydrophobicContact CB-CD2 3.86Å; W671-L708 HydrophobicContact CB-CG 3.77Å; W671-L708 HydrophobicContact CD2-CD2 4.12Å; W671-L708 HydrophobicContact CE3-CD2 4.04Å; W671-L708 HydrophobicContact CG-CD2 4.09Å; L708-S718 CarbonylContact O-C 3.56Å; L708-S718 WeakPolarHBondContact O-CA 3.5Å; L708-S718 WeakPolarHBondContact O-CB 3.4Å; L708-Y719 WeakPolarHBondContact CB-O 3.28Å; L708-Y719 PolarHBondContact N-O 3.18Å; L708-Y719 VanDerWaalsContact N-O 3.09Å; L708-Y719 PolarHBondContact O-N 2.92Å; L708-Y721 HydrophobicContact CD2-CD2 4.27Å; L708-L731 HydrophobicContact CD2-CD2 3.89Å; L708-L738 HydrophobicContact CB-CD1 3.89Å; L708-L738 HydrophobicContact CD2-CD1 3.93Å
709S93.4Very high93.8Very high65 Ų6554 Ų5446%0.45530%0.304SS..EExtended strand (participates in β ladder)trans-122.7148.6175.963.30000111.7C711S709-C711 PolarHBondContact O-N 2.88Å
710C94.7Very high93.8Very high8 Ų852.5 Ų52.55%0.05429%0.293CS..BIsolated β-bridgetrans-70.9124.7-179.5176.50000112N712 C715 L717 L738 C740 H743C710-N712 PolarHBondContact O-N 3.27Å; C710-N712 VanDerWaalsContact O-N 3.14Å; C710-C715 HydrophobicContact CB-CB 4.01Å; C710-C715 VanDerWaalsContact CB-SG 3.51Å; C710-L717 PolarHBondContact N-O 2.97Å; C710-L717 VanDerWaalsContact N-O 3.09Å; C710-L738 CarbonylContact C-O 3.53Å; C710-L738 WeakPolarHBondContact CA-O 3.23Å; C710-L738 HydrophobicContact CB-CD2 3.87Å; C710-C740 HydrophobicContact CB-CB 4.13Å; C710-C740 PolarHBondContact SG-N 3.06Å; C710-C740 VanDerWaalsContact SG-N 3.38Å; C710-H743 PolarHBondContact SG-ND1 3.11Å
711C92.7Very high93.8Very high76 Ų7648.8 Ų48.851%0.51428%0.275SS..  trans-66.9-12.7-174.8-167.70000114.9S709 I737 L738 L739S709-C711 PolarHBondContact O-N 2.88Å; C711-I737 HydrophobicContact CB-CB 4.19Å; C711-I737 HydrophobicContact CB-CG2 4.45Å; C711-L738 PolarHBondContact N-O 2.88Å; C711-L739 HydrophobicContact CB-CD2 4.27Å
712N92.4Very high93.7Very high70 Ų7047.8 Ų47.837%0.37427%0.266SS..SBendtrans-69.7136.3179-173.132.1000112C710 G714 C715 L739 H743C710-N712 PolarHBondContact O-N 3.27Å; C710-N712 VanDerWaalsContact O-N 3.14Å; N712-G714 PolarHBondContact O-N 3.44Å; N712-C715 HydrophobicContact CB-CB 4.38Å; N712-C715 WeakPolarHBondContact O-CB 3.41Å; N712-C715 PolarHBondContact O-N 2.91Å; N712-L739 HydrophobicContact CB-CD2 4.47Å; N712-H743 HydrophobicContact CB-CB 4.12Å; N712-H743 PolarHBondContact ND2-CD2 3.34Å; N712-H743 PolarHBondContact ND2-CE1 2.93Å; N712-H743 PolarHBondContact ND2-NE2 3.05Å
713R91.3Very high93.8Very high176 Ų17641.9 Ų41.966%0.66424%0.239SC*.THydrogen-bonded Turntrans-62.8120.8-173.2-64.5179.1178-160.1-6.2111.3Y384 C715Y384-R713 VanDerWaalsContact CZ-NH1 3.31Å; Y384-R713 VanDerWaalsContact CZ-NH2 3.3Å; Y384-R713 PolarHBondContact OH-NH1 2.81Å; R713-C715 VanDerWaalsContact C-N 3.33Å
714G91.3Very high93.9Very high86 Ų8637.4 Ų37.489%0.88722%0.219SC*.THydrogen-bonded Turntrans84.61.3-177.500000114.6N712N712-G714 PolarHBondContact O-N 3.44Å
715C94Very high93.9Very high29 Ų2939.2 Ų39.220%0.19623%0.227CC..  trans-73.2134.8166.2-1630000110.1C710 N712 R713 H743C710-C715 HydrophobicContact CB-CB 4.01Å; C710-C715 VanDerWaalsContact CB-SG 3.51Å; N712-C715 HydrophobicContact CB-CB 4.38Å; N712-C715 WeakPolarHBondContact O-CB 3.41Å; N712-C715 PolarHBondContact O-N 2.91Å; R713-C715 VanDerWaalsContact C-N 3.33Å; C715-H743 PolarHBondContact SG-CE1 2.79Å
716N92.5Very high93.9Very high120 Ų12044 Ų4464%0.64225%0.248SC*.  trans-115.817.617468.8-33.9000112.4S718N716-S718 PolarHBondContact O-N 3.2Å
717L95Very high93.9Very high37 Ų3745 Ų4519%0.19426%0.256CS..  trans-84.5111179.4-62.5175.1000110.2S699 C710 Y719 C740 K742S699-L717 WeakPolarHBondContact OG-CA 3.28Å; S699-L717 WeakPolarHBondContact OG-CD2 3.41Å; C710-L717 PolarHBondContact N-O 2.97Å; C710-L717 VanDerWaalsContact N-O 3.09Å; L717-Y719 HydrophobicContact CB-CE2 3.91Å; L717-C740 HydrophobicContact CD1-CB 4.32Å; L717-K742 HydrophobicContact CD1-CD 4.17Å
718S95.6Very high93.9Very high18 Ų1850.5 Ų50.513%0.12628%0.281CS..EExtended strand (participates in β ladder)trans-108.3156.9174.6-63.70000112.5S699 A706 L708 N716S699-S718 WeakPolarHBondContact CB-O 3.39Å; S699-S718 PolarHBondContact N-O 2.99Å; S699-S718 PolarHBondContact OG-N 3.19Å; S699-S718 PolarHBondContact OG-O 2.98Å; A706-S718 WeakPolarHBondContact O-CB 3.11Å; L708-S718 CarbonylContact O-C 3.56Å; L708-S718 WeakPolarHBondContact O-CA 3.5Å; L708-S718 WeakPolarHBondContact O-CB 3.4Å; N716-S718 PolarHBondContact O-N 3.2Å
719Y96.4Very high93.9Very high19 Ų1950.9 Ų50.98%0.07528%0.284CS..EExtended strand (participates in β ladder)trans-144.4151.9-175.6-58.5-95.7000111.5H700 A706 I707 L708 L717 A724 A727 C729 L738 C740H700-Y719 HydrophobicContact CB-CD1 4.28Å; H700-Y719 HydrophobicContact CB-CE1 4.43Å; A706-Y719 CarbonylContact C-O 3.53Å; I707-Y719 PolarHBondContact N-O 3.5Å; L708-Y719 WeakPolarHBondContact CB-O 3.28Å; L708-Y719 PolarHBondContact N-O 3.18Å; L708-Y719 VanDerWaalsContact N-O 3.09Å; L708-Y719 PolarHBondContact O-N 2.92Å; L717-Y719 HydrophobicContact CB-CE2 3.91Å; Y719-A724 HydrophobicContact CG-CB 4.37Å; Y719-A727 HydrophobicContact CD1-CB 4.07Å; Y719-A727 HydrophobicContact CE1-CB 3.6Å; Y719-C729 VanDerWaalsContact CZ-SG 3.6Å; Y719-L738 HydrophobicContact CD2-CD1 4.17Å; Y719-L738 HydrophobicContact CD2-CD2 4.11Å; Y719-L738 HydrophobicContact CE2-CD2 4.28Å; Y719-C740 HydrophobicContact CE2-CB 3.89Å
720H95.4Very high94Very high5 Ų551.3 Ų51.32%0.02328%0.279CS..  trans-75.1157.5154-51104.4000109.3C529 C698 C701 P704 G705 Q722 C723 A724C529-H720 HydrophobicContact CB-CB 4.43Å; C698-H720 VanDerWaalsContact CB-CE1 3.47Å; C698-H720 WeakPolarHBondContact CB-CE1 3.23Å; C698-H720 WeakPolarHBondContact CB-ND1 3.3Å; C701-H720 VanDerWaalsContact SG-CE1 3.51Å; C701-H720 PolarHBondContact SG-ND1 2.71Å; C701-H720 VanDerWaalsContact SG-ND1 3.42Å; P704-H720 PolarHBondContact O-NE2 2.96Å; G705-H720 PolarHBondContact O-CD2 3.39Å; G705-H720 PolarHBondContact O-NE2 2.85Å; H720-Q722 PolarHBondContact O-N 2.9Å; H720-C723 HydrophobicContact CB-CB 4.08Å; H720-C723 CarbonylContact O-C 3.6Å; H720-C723 WeakPolarHBondContact O-CA 3.49Å; H720-C723 WeakPolarHBondContact O-CB 3.32Å; H720-C723 PolarHBondContact O-N 3.13Å; H720-A724 PolarHBondContact O-N 3.37Å
721Y94.3Very high93.9Very high13 Ų1352.9 Ų52.95%0.05129%0.286CS..Hα-helixtrans-50.6-58-177.5178.4-100.9000113I538 E667 W671 L708 C723 A724 I725I538-Y721 HydrophobicContact CD1-CD1 4.44Å; I538-Y721 HydrophobicContact CG1-CD1 4.42Å; I538-Y721 HydrophobicContact CG2-CD1 4.18Å; I538-Y721 HydrophobicContact CG2-CE1 4.45Å; E667-Y721 HydrophobicContact CB-CD1 3.66Å; E667-Y721 HydrophobicContact CB-CD2 3.81Å; E667-Y721 HydrophobicContact CB-CE1 3.6Å; E667-Y721 HydrophobicContact CB-CE2 3.76Å; E667-Y721 HydrophobicContact CB-CG 3.75Å; E667-Y721 HydrophobicContact CG-CD1 4.3Å; E667-Y721 HydrophobicContact CG-CE1 3.72Å; E667-Y721 HydrophobicContact CG-CE2 4.14Å; E667-Y721 WeakPolarHBondContact OE2-CE2 3.11Å; E667-Y721 PolarHBondContact OE2-OH 2.92Å; W671-Y721 AromaticContact CD1-CD2 3.84Å; W671-Y721 AromaticContact CD1-CE2 3.81Å; W671-Y721 AromaticContact CE2-CE2 3.9Å; W671-Y721 HydrophobicContact CG-CD2 4.22Å; W671-Y721 HydrophobicContact CG-CE2 4.43Å; W671-Y721 HydrophobicContact CZ2-CE2 4.46Å; W671-Y721 AromaticContact NE1-CD2 3.93Å; W671-Y721 AromaticContact NE1-CE2 3.42Å; L708-Y721 HydrophobicContact CD2-CD2 4.27Å; Y721-C723 PolarHBondContact O-N 3.19Å; Y721-A724 WeakPolarHBondContact O-CB 3.35Å; Y721-A724 PolarHBondContact O-N 2.97Å; Y721-I725 HydrophobicContact CD1-CD1 4.14Å; Y721-I725 HydrophobicContact CE1-CD1 3.59Å; Y721-I725 PolarHBondContact O-N 3.15Å
722Q93.3Very high93.8Very high27 Ų2750.5 Ų50.513%0.12627%0.269CS..Hα-helixtrans-64.1-25.9177.7-158.567.425.500113.4Y535 T536 I538 H720 K726Y535-Q722 HydrophobicContact CE1-CB 4.02Å; T536-Q722 HydrophobicContact CG2-CG 4.29Å; T536-Q722 WeakPolarHBondContact OG1-CG 3.44Å; I538-Q722 HydrophobicContact CD1-CB 4.12Å; H720-Q722 PolarHBondContact O-N 2.9Å; Q722-K726 HydrophobicContact CG-CD 4.25Å; Q722-K726 WeakPolarHBondContact O-CB 3.33Å; Q722-K726 VanDerWaalsContact O-CG 3.24Å; Q722-K726 WeakPolarHBondContact O-CG 3.32Å; Q722-K726 PolarHBondContact O-N 2.62Å
723C95.2Very high93.6Very high2 Ų250.9 Ų50.91%0.01427%0.265CS..Hα-helixtrans-77.3-22.5175.6-74.30000112.9C698 H700 H720 Y721 A727C698-C723 WeakPolarHBondContact SG-CB 3.3Å; H700-C723 HydrophobicContact CB-CB 4.01Å; H720-C723 HydrophobicContact CB-CB 4.08Å; H720-C723 CarbonylContact O-C 3.6Å; H720-C723 WeakPolarHBondContact O-CA 3.49Å; H720-C723 WeakPolarHBondContact O-CB 3.32Å; H720-C723 PolarHBondContact O-N 3.13Å; Y721-C723 PolarHBondContact O-N 3.19Å; C723-A727 WeakPolarHBondContact O-CB 3.47Å; C723-A727 PolarHBondContact O-N 2.9Å; C723-A727 VanDerWaalsContact O-N 3.17Å
724A95Very high93.5Very high0 Ų049.9 Ų49.90%027%0.273CS..Hα-helixtrans-70.6-46.6169.800000110.4Y719 H720 Y721 A727 E728 C729 L731 L738Y719-A724 HydrophobicContact CG-CB 4.37Å; H720-A724 PolarHBondContact O-N 3.37Å; Y721-A724 WeakPolarHBondContact O-CB 3.35Å; Y721-A724 PolarHBondContact O-N 2.97Å; A724-A727 CarbonylContact O-C 3.41Å; A724-A727 PolarHBondContact O-N 3.41Å; A724-E728 PolarHBondContact O-N 3.49Å; A724-C729 HydrophobicContact CB-CB 4.07Å; A724-C729 WeakPolarHBondContact O-CB 3.34Å; A724-C729 PolarHBondContact O-N 3.13Å; A724-L731 HydrophobicContact CB-CD1 4.26Å; A724-L731 HydrophobicContact CB-CD2 4.26Å; A724-L738 HydrophobicContact CB-CD1 3.46Å; A724-L738 VanDerWaalsContact CB-CD1 3.46Å
725I93.6Very high93.2Very high60 Ų6050.3 Ų50.331%0.30825%0.251SS..Hα-helixtrans-58.4-52.3175.1-60.8172.3000110.2Y721 A727 E728 L731Y721-I725 HydrophobicContact CD1-CD1 4.14Å; Y721-I725 HydrophobicContact CE1-CD1 3.59Å; Y721-I725 PolarHBondContact O-N 3.15Å; I725-A727 PolarHBondContact O-N 2.61Å; I725-E728 PolarHBondContact O-N 2.87Å; I725-E728 VanDerWaalsContact O-N 3.07Å; I725-L731 HydrophobicContact CG1-CD1 3.75Å
726K93.7Very high93Very high102 Ų10252 Ų5244%0.44325%0.254SS..Hα-helixtrans-63-20.1178-72170.1177.3171.70114.4Q722Q722-K726 HydrophobicContact CG-CD 4.25Å; Q722-K726 WeakPolarHBondContact O-CB 3.33Å; Q722-K726 VanDerWaalsContact O-CG 3.24Å; Q722-K726 WeakPolarHBondContact O-CG 3.32Å; Q722-K726 PolarHBondContact O-N 2.62Å
727A94.2Very high92.9Very high20 Ų2048.5 Ų48.517%0.16524%0.235CC..THydrogen-bonded Turntrans-96.26.917700000113.9Y719 C723 A724 I725 C729Y719-A727 HydrophobicContact CD1-CB 4.07Å; Y719-A727 HydrophobicContact CE1-CB 3.6Å; C723-A727 WeakPolarHBondContact O-CB 3.47Å; C723-A727 PolarHBondContact O-N 2.9Å; C723-A727 VanDerWaalsContact O-N 3.17Å; A724-A727 CarbonylContact O-C 3.41Å; A724-A727 PolarHBondContact O-N 3.41Å; I725-A727 PolarHBondContact O-N 2.61Å; A727-C729 VanDerWaalsContact C-N 3.25Å; A727-C729 PolarHBondContact O-N 3.24Å
728E94.1Very high92.8Very high124 Ų12447 Ų4758%0.57923%0.227SC*.THydrogen-bonded Turntrans52.442.8-174.4-58.5162.2-106.900112.4A724 I725 K741A724-E728 PolarHBondContact O-N 3.49Å; I725-E728 PolarHBondContact O-N 2.87Å; I725-E728 VanDerWaalsContact O-N 3.07Å; E728-K741 HydrophobicContact CB-CD 4.14Å; E728-K741 IonicContact OE1-NZ 2.71Å; E728-K741 PolarHBondContact OE1-NZ 3.47Å; E728-K741 VanDerWaalsContact OE2-CE 3.23Å; E728-K741 WeakPolarHBondContact OE2-CE 3.31Å; E728-K741 IonicContact OE2-NZ 2.65Å; E728-K741 PolarHBondContact OE2-NZ 3.07Å
729C94.6Very high92.8Very high12 Ų1247.7 Ų47.78%0.08123%0.229CC..  trans-76.3139.4168.3-63.20000109.9Y719 A724 A727 L738 L739Y719-C729 VanDerWaalsContact CZ-SG 3.6Å; A724-C729 HydrophobicContact CB-CB 4.07Å; A724-C729 WeakPolarHBondContact O-CB 3.34Å; A724-C729 PolarHBondContact O-N 3.13Å; A727-C729 VanDerWaalsContact C-N 3.25Å; A727-C729 PolarHBondContact O-N 3.24Å; C729-L738 HydrophobicContact CB-CD1 4.12Å; C729-L738 HydrophobicContact CB-CD2 4.24Å; C729-L738 HydrophobicContact CB-CG 4.06Å; C729-L739 CarbonylContact C-O 3.46Å; C729-L739 WeakPolarHBondContact CA-O 3.29Å
730H94.4Very high92.8Very high74 Ų7446.8 Ų46.834%0.34323%0.226SC..EExtended strand (participates in β ladder)trans-72.6134.4169.1-175.8113.9000109.3L738 L739 H744H730-L738 WeakPolarHBondContact O-CA 3.03Å; H730-L739 HydrophobicContact CB-CB 4.28Å; H730-L739 PolarHBondContact N-O 3.14Å; H730-L739 PolarHBondContact O-N 2.93Å; H730-H744 HydrophobicContact CB-CB 3.96Å; H730-H744 AromaticContact CE1-NE2 3.89Å; H730-H744 AromaticContact CG-CD2 3.64Å; H730-H744 AromaticContact CG-NE2 3.78Å; H730-H744 AromaticContact ND1-CD2 3.25Å; H730-H744 PolarHBondContact ND1-CD2 3.42Å; H730-H744 AromaticContact ND1-CE1 3.74Å; H730-H744 AromaticContact ND1-NE2 2.96Å; H730-H744 PolarHBondContact ND1-NE2 2.98Å
731L93.5Very high92.6Very high40 Ų4050.6 Ų50.621%0.20924%0.242CC..EExtended strand (participates in β ladder)trans-129.693.4-173.7-74.8152.3000107.5W671 L708 A724 I725 L738W671-L731 HydrophobicContact CD2-CD2 4.43Å; W671-L731 HydrophobicContact CE3-CD2 3.97Å; W671-L731 HydrophobicContact CH2-CB 3.69Å; W671-L731 HydrophobicContact CH2-CD2 3.77Å; W671-L731 HydrophobicContact CH2-CG 4.37Å; W671-L731 HydrophobicContact CZ2-CB 4.32Å; W671-L731 HydrophobicContact CZ2-CD2 4.22Å; W671-L731 HydrophobicContact CZ3-CB 4.21Å; W671-L731 HydrophobicContact CZ3-CD2 3.62Å; L708-L731 HydrophobicContact CD2-CD2 3.89Å; A724-L731 HydrophobicContact CB-CD1 4.26Å; A724-L731 HydrophobicContact CB-CD2 4.26Å; I725-L731 HydrophobicContact CG1-CD1 3.75Å; L731-L738 HydrophobicContact CD2-CB 4.49Å; L731-L738 HydrophobicContact CD2-CD1 4.1Å; L731-L738 HydrophobicContact CD2-CG 4.44Å
732D90.5Very high92.5Very high27 Ų2756.6 Ų56.614%0.14427%0.269CS..EExtended strand (participates in β ladder)trans-78.6117.4175.5171.5-15.6000108.1W671 D734 Q735 Y736 I737W671-D732 VanDerWaalsContact CH2-O 3.29Å; W671-D732 WeakPolarHBondContact CH2-O 3.41Å; D732-D734 PolarHBondContact OD1-N 3.09Å; D732-Q735 PolarHBondContact OD1-N 2.82Å; D732-Q735 PolarHBondContact OD2-NE2 2.98Å; D732-Y736 CarbonylContact O-C 3.6Å; D732-Y736 WeakPolarHBondContact O-CA 3.4Å; D732-Y736 PolarHBondContact O-N 3.34Å; D732-I737 HydrophobicContact CB-CD1 4.5Å; D732-I737 HydrophobicContact CB-CG1 3.69Å; D732-I737 PolarHBondContact N-O 3.44Å; D732-I737 PolarHBondContact O-N 2.95Å; D732-I737 VanDerWaalsContact O-N 3.15Å
733R88.8Confident92.5Very high78 Ų7857.5 Ų57.529%0.29427%0.273SS..THydrogen-bonded Turntrans-84.8-22-178.2-55-168.3-162-131.72.3113.6V488 S492 W671 Y736V488-R733 PolarHBondContact O-NH1 3.12Å; V488-R733 VanDerWaalsContact O-NH1 3.11Å; V488-R733 PolarHBondContact O-NH2 2.82Å; S492-R733 PolarHBondContact OG-NH1 3.45Å; W671-R733 HydrophobicContact CH2-CG 4.4Å; W671-R733 HydrophobicContact CZ2-CG 4.16Å; R733-Y736 WeakPolarHBondContact O-CD2 3.37Å; R733-Y736 WeakPolarHBondContact O-CE2 3.08Å
734D87.4Confident92.2Very high154 Ų15461.4 Ų61.482%0.82429%0.291SS*.THydrogen-bonded Turntrans-76.3-32.8-179.1-60.4-31.8000110.2D732D732-D734 PolarHBondContact OD1-N 3.09Å
735Q86.2Confident91.6Very high95 Ų9566.4 Ų66.444%0.44432%0.316SS..THydrogen-bonded Turntrans-108.5-3.6177.7-59.6-18072.200113.7I443 D732 I737I443-Q735 WeakPolarHBondContact CD1-O 3.11Å; D732-Q735 PolarHBondContact OD1-N 2.82Å; D732-Q735 PolarHBondContact OD2-NE2 2.98Å; Q735-I737 HydrophobicContact CB-CD1 4.26Å; Q735-I737 HydrophobicContact CB-CG1 4.04Å; Q735-I737 HydrophobicContact CB-CG2 4.19Å; Q735-I737 WeakPolarHBondContact O-CG2 3.5Å; Q735-I737 PolarHBondContact O-N 3.08Å
736Y89.1Confident90.7Very high65 Ų6573.1 Ų73.126%0.25534%0.339SS..THydrogen-bonded Turntrans48.737.6-173.1-69.3-84.8000113.9I443 L670 W671 D732 R733I443-Y736 HydrophobicContact CD1-CD2 4.38Å; L670-Y736 HydrophobicContact CD1-CE1 4.04Å; L670-Y736 HydrophobicContact CD2-CE1 3.64Å; L670-Y736 HydrophobicContact CG-CD1 4.2Å; L670-Y736 HydrophobicContact CG-CE1 3.55Å; W671-Y736 AromaticContact CD2-CD1 4Å; W671-Y736 HydrophobicContact CD2-CD1 4Å; W671-Y736 AromaticContact CE2-CD1 3.92Å; W671-Y736 HydrophobicContact CE3-CD1 4.33Å; W671-Y736 HydrophobicContact CG-CD1 4.38Å; W671-Y736 HydrophobicContact CZ2-CD1 4.22Å; D732-Y736 CarbonylContact O-C 3.6Å; D732-Y736 WeakPolarHBondContact O-CA 3.4Å; D732-Y736 PolarHBondContact O-N 3.34Å; R733-Y736 WeakPolarHBondContact O-CD2 3.37Å; R733-Y736 WeakPolarHBondContact O-CE2 3.08Å
737I90.9Very high89.2Confident47 Ų4774.1 Ų74.124%0.24136%0.359CS..EExtended strand (participates in β ladder)trans-104.6140.7179.363.4177.5000112.3C711 D732 Q735C711-I737 HydrophobicContact CB-CB 4.19Å; C711-I737 HydrophobicContact CB-CG2 4.45Å; D732-I737 HydrophobicContact CB-CD1 4.5Å; D732-I737 HydrophobicContact CB-CG1 3.69Å; D732-I737 PolarHBondContact N-O 3.44Å; D732-I737 PolarHBondContact O-N 2.95Å; D732-I737 VanDerWaalsContact O-N 3.15Å; Q735-I737 HydrophobicContact CB-CD1 4.26Å; Q735-I737 HydrophobicContact CB-CG1 4.04Å; Q735-I737 HydrophobicContact CB-CG2 4.19Å; Q735-I737 WeakPolarHBondContact O-CG2 3.5Å; Q735-I737 PolarHBondContact O-N 3.08Å
738L93.7Very high89Confident5 Ų576.9 Ų76.93%0.02637%0.369CS..EExtended strand (participates in β ladder)trans-101.5131.3171.8-177.7153.7000110.6L708 C710 C711 Y719 A724 C729 H730 L731 C740L708-L738 HydrophobicContact CB-CD1 3.89Å; L708-L738 HydrophobicContact CD2-CD1 3.93Å; C710-L738 CarbonylContact C-O 3.53Å; C710-L738 WeakPolarHBondContact CA-O 3.23Å; C710-L738 HydrophobicContact CB-CD2 3.87Å; C711-L738 PolarHBondContact N-O 2.88Å; Y719-L738 HydrophobicContact CD2-CD1 4.17Å; Y719-L738 HydrophobicContact CD2-CD2 4.11Å; Y719-L738 HydrophobicContact CE2-CD2 4.28Å; A724-L738 HydrophobicContact CB-CD1 3.46Å; A724-L738 VanDerWaalsContact CB-CD1 3.46Å; C729-L738 HydrophobicContact CB-CD1 4.12Å; C729-L738 HydrophobicContact CB-CD2 4.24Å; C729-L738 HydrophobicContact CB-CG 4.06Å; H730-L738 WeakPolarHBondContact O-CA 3.03Å; L731-L738 HydrophobicContact CD2-CB 4.49Å; L731-L738 HydrophobicContact CD2-CD1 4.1Å; L731-L738 HydrophobicContact CD2-CG 4.44Å; L738-C740 HydrophobicContact CD2-CB 4.35Å
739L94.8Very high88.7Confident33 Ų3374.4 Ų74.417%0.17336%0.358CS..EExtended strand (participates in β ladder)trans-114.2119.9161.8-65.4176.7000108.9C711 N712 C729 H730 H744C711-L739 HydrophobicContact CB-CD2 4.27Å; N712-L739 HydrophobicContact CB-CD2 4.47Å; C729-L739 CarbonylContact C-O 3.46Å; C729-L739 WeakPolarHBondContact CA-O 3.29Å; H730-L739 HydrophobicContact CB-CB 4.28Å; H730-L739 PolarHBondContact N-O 3.14Å; H730-L739 PolarHBondContact O-N 2.93Å; L739-H744 HydrophobicContact CB-CB 4.38Å
740C95.5Very high88.4Confident0 Ų077.8 Ų77.80%037%0.373CS..  trans-66157176.967.80000110.5C710 L717 Y719 L738 K742 H743 H744C710-C740 HydrophobicContact CB-CB 4.13Å; C710-C740 PolarHBondContact SG-N 3.06Å; C710-C740 VanDerWaalsContact SG-N 3.38Å; L717-C740 HydrophobicContact CD1-CB 4.32Å; Y719-C740 HydrophobicContact CE2-CB 3.89Å; L738-C740 HydrophobicContact CD2-CB 4.35Å; C740-K742 PolarHBondContact O-N 2.98Å; C740-H743 PolarHBondContact O-N 2.7Å; C740-H743 PolarHBondContact SG-ND1 3.23Å; C740-H743 VanDerWaalsContact SG-ND1 3.37Å; C740-H744 PolarHBondContact O-N 3.29Å
741K92.7Very high88.1Confident84 Ų8478.1 Ų78.137%0.36538%0.375SS..Hα-helixtrans-45.8-37.4-178.3-166.1174.2-164.2170.10113.8E728 H743 I745E728-K741 HydrophobicContact CB-CD 4.14Å; E728-K741 IonicContact OE1-NZ 2.71Å; E728-K741 PolarHBondContact OE1-NZ 3.47Å; E728-K741 VanDerWaalsContact OE2-CE 3.23Å; E728-K741 WeakPolarHBondContact OE2-CE 3.31Å; E728-K741 IonicContact OE2-NZ 2.65Å; E728-K741 PolarHBondContact OE2-NZ 3.07Å; K741-H743 VanDerWaalsContact C-N 3.33Å; K741-H743 PolarHBondContact O-N 3.1Å; K741-I745 HydrophobicContact CG-CD1 4.04Å; K741-I745 VanDerWaalsContact O-CD1 3.31Å; K741-I745 WeakPolarHBondContact O-CD1 3.33Å; K741-I745 VanDerWaalsContact O-CG1 3.26Å; K741-I745 WeakPolarHBondContact O-CG1 3.43Å; K741-I745 PolarHBondContact O-N 3.17Å
742K91.4Very high87.7Confident140 Ų14080.4 Ų80.461%0.60939%0.385SS*.Hα-helixtrans-63.6-30.3176.6-65.9-173.8-179.2-1800114.8L717 C740 Y746L717-K742 HydrophobicContact CD1-CD 4.17Å; C740-K742 PolarHBondContact O-N 2.98Å; K742-Y746 WeakPolarHBondContact O-CD2 3.23Å
743H93.2Very high87.5Confident45 Ų4584 Ų8421%0.20840%0.402CS..Hα-helixtrans-102.2-29.4-176.4-66.4131.4000113C710 N712 C715 C740 K741 I745 Y746 S747C710-H743 PolarHBondContact SG-ND1 3.11Å; N712-H743 HydrophobicContact CB-CB 4.12Å; N712-H743 PolarHBondContact ND2-CD2 3.34Å; N712-H743 PolarHBondContact ND2-CE1 2.93Å; N712-H743 PolarHBondContact ND2-NE2 3.05Å; C715-H743 PolarHBondContact SG-CE1 2.79Å; C740-H743 PolarHBondContact O-N 2.7Å; C740-H743 PolarHBondContact SG-ND1 3.23Å; C740-H743 VanDerWaalsContact SG-ND1 3.37Å; K741-H743 VanDerWaalsContact C-N 3.33Å; K741-H743 PolarHBondContact O-N 3.1Å; H743-I745 PolarHBondContact O-N 2.97Å; H743-Y746 CarbonylContact O-C 3.59Å; H743-Y746 PolarHBondContact O-N 3.31Å; H743-Y746 VanDerWaalsContact O-N 3.09Å; H743-S747 WeakPolarHBondContact O-CB 3.28Å; H743-S747 PolarHBondContact O-N 3.16Å; H743-S747 PolarHBondContact O-OG 3.36Å
744H89Confident87.4Confident84 Ų8484.4 Ų84.439%0.38941%0.409SS..Hα-helixtrans-61.7-30.2169.8179.7-129.8000112.8H730 L739 C740 Y746 S747H730-H744 HydrophobicContact CB-CB 3.96Å; H730-H744 AromaticContact CE1-NE2 3.89Å; H730-H744 AromaticContact CG-CD2 3.64Å; H730-H744 AromaticContact CG-NE2 3.78Å; H730-H744 AromaticContact ND1-CD2 3.25Å; H730-H744 PolarHBondContact ND1-CD2 3.42Å; H730-H744 AromaticContact ND1-CE1 3.74Å; H730-H744 AromaticContact ND1-NE2 2.96Å; H730-H744 PolarHBondContact ND1-NE2 2.98Å; L739-H744 HydrophobicContact CB-CB 4.38Å; C740-H744 PolarHBondContact O-N 3.29Å; H744-Y746 VanDerWaalsContact C-N 3.25Å; H744-Y746 PolarHBondContact O-N 2.83Å; H744-S747 PolarHBondContact O-OG 3.43Å
745I81.9Confident87.4Confident106 Ų10679.1 Ų79.154%0.54438%0.377SS..THydrogen-bonded Turntrans-75.3-12.3176.3-67.4169.4000112.6K741 H743K741-I745 HydrophobicContact CG-CD1 4.04Å; K741-I745 VanDerWaalsContact O-CD1 3.31Å; K741-I745 WeakPolarHBondContact O-CD1 3.33Å; K741-I745 VanDerWaalsContact O-CG1 3.26Å; K741-I745 WeakPolarHBondContact O-CG1 3.43Å; K741-I745 PolarHBondContact O-N 3.17Å; H743-I745 PolarHBondContact O-N 2.97Å
746Y74.1Confident87.5Confident200 Ų20077.8 Ų77.878%0.78437%0.372SS*.THydrogen-bonded Turntrans-130.218.4-176.5-59.4-49.9000113.6K742 H743 H744K742-Y746 WeakPolarHBondContact O-CD2 3.23Å; H743-Y746 CarbonylContact O-C 3.59Å; H743-Y746 PolarHBondContact O-N 3.31Å; H743-Y746 VanDerWaalsContact O-N 3.09Å; H744-Y746 VanDerWaalsContact C-N 3.25Å; H744-Y746 PolarHBondContact O-N 2.83Å
747S64.2Low87.4Confident124 Ų12478.9 Ų78.987%0.86738%0.382SS*.  trans-104.80177.158.90000111.1H743 H744H743-S747 WeakPolarHBondContact O-CB 3.28Å; H743-S747 PolarHBondContact O-N 3.16Å; H743-S747 PolarHBondContact O-OG 3.36Å; H744-S747 PolarHBondContact O-OG 3.43Å

Retrieved 747 of 747 residues in 289 ms (Link to these results)