FMODB ID: 85V1Y
Calculation Name: 4E54-B-Xray372
Preferred Name: CRL4(CRBN) E3 ubiquitin ligase
Target Type: PROTEIN COMPLEX
Ligand Name: 1',2'-dideoxyribofuranose-5'-phosphate
ligand 3-letter code: 3DR
PDB ID: 4E54
Chain ID: B
ChEMBL ID: CHEMBL3833061
UniProt ID: Q16531
Base Structure: X-ray
Registration Date: 2023-09-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 402 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6943801.245361 |
---|---|
FMO2-HF: Nuclear repulsion | 6784581.288 |
FMO2-HF: Total energy | -159219.957361 |
FMO2-MP2: Total energy | -159679.038635 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:20:ARG)
Summations of interaction energy for
fragment #1(B:20:ARG)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
225.915 | 230.732 | 4.242 | -3.065 | -5.994 | 0.008 |
Interaction energy analysis for fragmet #1(B:20:ARG)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 22 | LYS | 1 | 0.969 | 0.985 | 2.526 | 32.567 | 35.002 | 0.718 | -1.132 | -2.022 | 0.002 |
4 | B | 23 | ARG | 1 | 0.929 | 0.964 | 2.419 | 32.948 | 34.883 | 3.515 | -1.798 | -3.652 | 0.005 |
5 | B | 24 | SER | 0 | -0.020 | -0.014 | 4.322 | -0.405 | -0.080 | 0.010 | -0.122 | -0.213 | 0.001 |
6 | B | 25 | ARG | 1 | 0.898 | 0.944 | 6.344 | 20.945 | 20.945 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 26 | SER | 0 | 0.022 | 0.017 | 7.688 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 27 | PRO | 0 | 0.002 | 0.005 | 8.313 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 28 | LEU | 0 | -0.096 | -0.005 | 11.264 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 29 | GLU | -1 | -0.720 | -0.811 | 13.381 | -13.065 | -13.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 30 | LEU | 0 | 0.029 | -0.026 | 13.328 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 31 | GLH | 0 | -0.028 | 0.018 | 14.975 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 32 | PRO | 0 | 0.051 | 0.026 | 18.654 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 33 | GLH | 0 | 0.059 | -0.006 | 15.631 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 34 | ALA | 0 | 0.016 | 0.014 | 15.969 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 35 | LYS | 1 | 0.942 | 0.980 | 15.004 | 13.620 | 13.620 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 36 | LYS | 1 | 0.886 | 0.951 | 7.585 | 22.616 | 22.616 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 37 | LEU | 0 | 0.075 | 0.034 | 11.679 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 38 | CYS | 0 | 0.061 | 0.026 | 11.439 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 39 | ALA | 0 | 0.022 | 0.006 | 8.196 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 40 | LYS | 1 | 0.749 | 0.874 | 5.081 | 29.894 | 29.894 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 41 | GLY | 0 | 0.038 | 0.027 | 7.229 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 42 | SER | 0 | 0.005 | 0.001 | 10.437 | 1.205 | 1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 43 | GLY | 0 | 0.034 | -0.024 | 8.691 | -1.711 | -1.711 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 44 | PRO | 0 | -0.075 | -0.009 | 9.746 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 45 | SER | 0 | 0.159 | 0.060 | 12.513 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 46 | ARG | 1 | 0.863 | 0.933 | 9.936 | 25.270 | 25.270 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 47 | ARG | 1 | 0.879 | 0.953 | 6.691 | 26.251 | 26.251 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 48 | CYS | 0 | -0.080 | -0.050 | 7.255 | -2.204 | -2.204 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 49 | ASP | -1 | -0.781 | -0.899 | 10.737 | -26.839 | -26.839 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 50 | SER | 0 | 0.076 | 0.035 | 12.976 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 51 | ASP | -1 | -0.888 | -0.930 | 13.909 | -17.450 | -17.450 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 52 | CYS | 0 | -0.072 | -0.005 | 11.089 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 53 | LEU | 0 | -0.031 | -0.030 | 7.920 | -0.750 | -0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 54 | TRP | 0 | 0.152 | 0.088 | 7.925 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 55 | VAL | 0 | -0.049 | -0.055 | 4.533 | -0.207 | -0.085 | -0.001 | -0.013 | -0.107 | 0.000 |
37 | B | 56 | GLY | 0 | 0.018 | 0.007 | 7.178 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 57 | LEU | 0 | 0.044 | 0.035 | 9.863 | 1.087 | 1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 58 | ALA | 0 | -0.020 | -0.024 | 7.090 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 59 | GLY | 0 | 0.043 | 0.026 | 9.127 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 60 | PRO | 0 | 0.073 | 0.034 | 11.985 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 61 | GLN | 0 | -0.065 | -0.033 | 9.040 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 62 | ILE | 0 | -0.022 | -0.023 | 10.683 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 63 | LEU | 0 | 0.025 | 0.023 | 13.100 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 64 | PRO | 0 | 0.042 | 0.030 | 15.556 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 65 | PRO | 0 | -0.124 | -0.061 | 12.926 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 66 | CYS | 0 | 0.056 | 0.030 | 15.425 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 67 | ARG | 1 | 0.744 | 0.871 | 17.488 | 14.389 | 14.389 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 68 | SER | 0 | -0.014 | -0.034 | 20.587 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 69 | ILE | 0 | 0.013 | 0.017 | 19.985 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 70 | VAL | 0 | 0.073 | 0.037 | 23.617 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 71 | ARG | 1 | 0.950 | 0.979 | 24.167 | 10.464 | 10.464 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 72 | THR | 0 | 0.023 | -0.001 | 20.732 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 73 | LEU | 0 | 0.031 | 0.020 | 24.013 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 74 | HIS | 0 | 0.078 | 0.042 | 27.061 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 75 | GLN | 0 | 0.016 | 0.005 | 24.436 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 76 | HIS | 0 | 0.038 | 0.016 | 25.762 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 77 | LYS | 1 | 0.877 | 0.931 | 27.296 | 8.604 | 8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 78 | LEU | 0 | -0.012 | 0.006 | 29.779 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 79 | GLY | 0 | 0.020 | 0.017 | 28.733 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 80 | ARG | 1 | 0.871 | 0.945 | 25.853 | 10.028 | 10.028 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 81 | ALA | 0 | -0.053 | -0.040 | 22.438 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 82 | SER | 0 | 0.021 | 0.008 | 20.459 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 83 | TRP | 0 | 0.085 | 0.017 | 21.932 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 84 | PRO | 0 | 0.023 | 0.001 | 17.859 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 85 | SER | 0 | -0.014 | 0.002 | 17.942 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 86 | VAL | 0 | -0.009 | 0.006 | 19.008 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 87 | GLN | 0 | 0.048 | 0.034 | 19.412 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 88 | GLN | 0 | -0.007 | 0.007 | 13.477 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 89 | GLY | 0 | 0.012 | -0.014 | 17.316 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 90 | LEU | 0 | -0.020 | -0.005 | 19.035 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 91 | GLN | 0 | 0.017 | 0.006 | 14.983 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 92 | GLN | 0 | -0.006 | -0.009 | 15.078 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 93 | SER | 0 | -0.093 | -0.066 | 18.269 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 94 | PHE | 0 | 0.005 | 0.034 | 21.312 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 95 | LEU | 0 | 0.007 | -0.007 | 16.134 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 96 | HIS | 0 | -0.003 | -0.007 | 20.248 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 97 | THR | 0 | -0.018 | -0.030 | 22.163 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 98 | LEU | 0 | -0.014 | -0.010 | 21.015 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 99 | ASP | -1 | -0.839 | -0.926 | 21.257 | -11.866 | -11.866 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 100 | SER | 0 | -0.051 | -0.028 | 23.588 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 101 | TYR | 0 | -0.029 | -0.045 | 26.565 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 102 | ARG | 1 | 0.846 | 0.946 | 27.428 | 9.283 | 9.283 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 103 | ILE | 0 | -0.019 | -0.010 | 29.074 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 104 | LEU | 0 | 0.010 | 0.017 | 32.797 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 105 | GLN | 0 | -0.058 | -0.020 | 34.452 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 106 | LYS | 1 | 0.808 | 0.889 | 36.764 | 7.416 | 7.416 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 107 | ALA | 0 | 0.053 | 0.022 | 37.240 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 108 | ALA | 0 | -0.022 | -0.013 | 39.337 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 109 | PRO | 0 | 0.028 | 0.034 | 41.076 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 110 | PHE | 0 | -0.007 | -0.024 | 39.893 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 111 | ASP | -1 | -0.813 | -0.901 | 44.443 | -6.280 | -6.280 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 112 | ARG | 1 | 0.775 | 0.880 | 43.818 | 6.368 | 6.368 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 113 | ARG | 1 | 0.937 | 0.970 | 37.076 | 8.023 | 8.023 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 114 | ALA | 0 | 0.047 | 0.039 | 36.599 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 115 | THR | 0 | -0.085 | -0.063 | 36.582 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 116 | SER | 0 | -0.031 | -0.023 | 35.873 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 117 | LEU | 0 | 0.007 | -0.002 | 31.064 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 118 | ALA | 0 | 0.012 | 0.006 | 35.336 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 119 | TRP | 0 | 0.027 | -0.003 | 31.207 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 120 | HIS | 0 | 0.021 | 0.010 | 35.605 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 121 | PRO | 0 | -0.031 | -0.025 | 36.029 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 122 | THR | 0 | -0.012 | -0.006 | 36.533 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 123 | HIS | 0 | 0.044 | 0.040 | 37.968 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 124 | PRO | 0 | 0.032 | 0.006 | 34.990 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 125 | SER | 0 | -0.030 | -0.010 | 35.919 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 126 | THR | 0 | -0.017 | -0.015 | 38.591 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 127 | VAL | 0 | -0.010 | -0.001 | 35.744 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 128 | ALA | 0 | 0.018 | 0.019 | 38.550 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 129 | VAL | 0 | -0.036 | -0.016 | 37.464 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 130 | GLY | 0 | 0.060 | 0.015 | 39.186 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 131 | SER | 0 | 0.036 | -0.005 | 39.849 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 132 | LYS | 1 | 0.855 | 0.905 | 41.538 | 7.065 | 7.065 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 133 | GLY | 0 | -0.025 | -0.014 | 42.887 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 134 | GLY | 0 | 0.043 | 0.027 | 45.201 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 135 | ASP | -1 | -0.827 | -0.857 | 45.629 | -6.381 | -6.381 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 136 | ILE | 0 | -0.014 | -0.008 | 43.354 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 137 | MET | 0 | -0.037 | 0.001 | 43.021 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 138 | LEU | 0 | 0.016 | 0.011 | 42.671 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 139 | TRP | 0 | 0.005 | 0.004 | 38.288 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 140 | ASN | 0 | 0.120 | 0.056 | 41.276 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 141 | PHE | 0 | 0.021 | 0.004 | 35.813 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 142 | GLY | 0 | 0.017 | 0.027 | 41.600 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 143 | ILE | 0 | 0.007 | -0.021 | 44.022 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 144 | LYS | 1 | 0.910 | 0.970 | 45.337 | 6.514 | 6.514 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 145 | ASP | -1 | -0.913 | -0.963 | 47.535 | -5.773 | -5.773 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 146 | LYS | 1 | 0.950 | 0.977 | 48.697 | 5.830 | 5.830 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 147 | PRO | 0 | -0.027 | -0.023 | 45.459 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 148 | THR | 0 | 0.008 | 0.026 | 47.915 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 149 | PHE | 0 | -0.020 | -0.038 | 46.509 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 150 | ILE | 0 | 0.022 | 0.024 | 48.509 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 151 | LYS | 1 | 0.851 | 0.903 | 48.929 | 6.050 | 6.050 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 152 | GLY | 0 | 0.027 | 0.026 | 49.548 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 153 | ILE | 0 | 0.007 | -0.007 | 50.495 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 154 | GLY | 0 | 0.025 | 0.028 | 48.901 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 155 | ALA | 0 | -0.027 | -0.018 | 48.356 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 156 | GLY | 0 | 0.059 | 0.007 | 47.907 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 157 | GLY | 0 | 0.028 | 0.017 | 47.267 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 158 | SER | 0 | -0.043 | -0.019 | 41.045 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 159 | ILE | 0 | 0.037 | 0.050 | 40.392 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 160 | THR | 0 | -0.055 | -0.051 | 36.999 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 161 | GLY | 0 | 0.038 | 0.022 | 36.133 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 162 | LEU | 0 | -0.020 | -0.007 | 37.034 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 163 | LYS | 1 | 0.832 | 0.908 | 33.114 | 8.600 | 8.600 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 164 | PHE | 0 | 0.034 | 0.020 | 38.638 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 165 | ASN | 0 | 0.014 | -0.008 | 40.431 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 166 | PRO | 0 | -0.034 | -0.027 | 39.274 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 167 | LEU | 0 | -0.005 | 0.013 | 41.615 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 168 | ASN | 0 | -0.023 | -0.016 | 45.194 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 169 | THR | 0 | 0.034 | 0.015 | 42.014 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 170 | ASN | 0 | -0.002 | 0.003 | 44.843 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 171 | GLN | 0 | 0.027 | 0.016 | 46.455 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 172 | PHE | 0 | -0.015 | -0.009 | 42.770 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 173 | TYR | 0 | 0.054 | 0.028 | 41.605 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 174 | ALA | 0 | -0.001 | -0.010 | 41.784 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 175 | SER | 0 | -0.010 | -0.006 | 40.432 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 176 | SER | 0 | 0.016 | -0.034 | 42.602 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 177 | MET | 0 | 0.007 | 0.000 | 42.625 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 178 | GLU | -1 | -0.816 | -0.853 | 45.428 | -6.308 | -6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 179 | GLY | 0 | -0.001 | 0.015 | 47.386 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 180 | THR | 0 | -0.017 | -0.005 | 47.616 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 181 | THR | 0 | 0.024 | 0.020 | 43.031 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 182 | ARG | 1 | 0.786 | 0.861 | 45.875 | 6.547 | 6.547 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 183 | LEU | 0 | 0.019 | 0.025 | 45.971 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 184 | GLN | 0 | -0.012 | -0.010 | 47.663 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 185 | ASP | -1 | -0.734 | -0.848 | 48.256 | -5.941 | -5.941 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 186 | PHE | 0 | 0.027 | 0.002 | 42.869 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 187 | LYS | 1 | 0.836 | 0.914 | 49.010 | 5.690 | 5.690 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 188 | GLY | 0 | 0.010 | 0.011 | 51.363 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 189 | ASN | 0 | -0.021 | -0.014 | 52.357 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 190 | ILE | 0 | 0.007 | -0.018 | 51.435 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 191 | LEU | 0 | -0.043 | -0.001 | 50.449 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 192 | ARG | 1 | 0.960 | 0.971 | 51.111 | 6.041 | 6.041 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 193 | VAL | 0 | 0.016 | 0.016 | 50.194 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 194 | PHE | 0 | -0.079 | -0.046 | 46.705 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 195 | ALA | 0 | 0.017 | 0.020 | 46.349 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 196 | SER | 0 | -0.019 | -0.046 | 48.285 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 197 | SER | 0 | 0.003 | -0.018 | 49.174 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 198 | ASP | -1 | -0.856 | -0.898 | 50.757 | -5.897 | -5.897 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 199 | THR | 0 | -0.036 | -0.023 | 51.595 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 200 | ILE | 0 | -0.007 | 0.001 | 50.217 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 201 | ASN | 0 | -0.055 | -0.023 | 49.066 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 202 | ILE | 0 | 0.010 | -0.001 | 45.136 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 203 | TRP | 0 | 0.010 | -0.019 | 41.061 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 204 | PHE | 0 | 0.016 | 0.013 | 42.118 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 205 | CYM | -1 | -0.920 | -0.851 | 37.473 | -8.003 | -8.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 206 | SER | 0 | -0.054 | 0.007 | 35.344 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 207 | LEU | 0 | 0.029 | 0.006 | 36.031 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 208 | ASP | -1 | -0.846 | -0.920 | 33.060 | -9.210 | -9.210 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 209 | VAL | 0 | 0.007 | 0.000 | 36.466 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 210 | SER | 0 | -0.014 | 0.037 | 35.673 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 211 | ALA | 0 | 0.018 | -0.012 | 37.399 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 212 | SER | 0 | -0.041 | -0.034 | 37.214 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 213 | SER | 0 | -0.034 | -0.038 | 38.582 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 214 | ARG | 1 | 0.915 | 0.961 | 40.444 | 7.066 | 7.066 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 215 | MET | 0 | 0.021 | 0.040 | 39.823 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 216 | VAL | 0 | 0.015 | 0.003 | 40.235 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 217 | VAL | 0 | 0.005 | -0.002 | 36.402 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 218 | THR | 0 | -0.002 | -0.023 | 38.860 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 219 | GLY | 0 | 0.070 | 0.034 | 39.041 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 220 | ASP | -1 | -0.799 | -0.879 | 39.881 | -7.355 | -7.355 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 221 | ASN | 0 | -0.002 | -0.032 | 39.249 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 222 | VAL | 0 | 0.019 | 0.009 | 39.945 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 223 | GLY | 0 | 0.000 | 0.013 | 37.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 224 | ASN | 0 | -0.059 | -0.050 | 38.225 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 225 | VAL | 0 | 0.035 | 0.006 | 36.721 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 226 | ILE | 0 | 0.000 | 0.009 | 40.135 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 227 | LEU | 0 | -0.010 | -0.016 | 38.857 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 228 | LEU | 0 | 0.003 | -0.004 | 42.583 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 229 | ASN | 0 | 0.026 | -0.008 | 43.807 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 230 | MET | 0 | -0.017 | -0.008 | 42.267 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 231 | ASP | -1 | -0.917 | -0.945 | 46.623 | -6.060 | -6.060 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 232 | GLY | 0 | -0.046 | -0.015 | 48.941 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 233 | LYS | 1 | 0.925 | 0.936 | 48.654 | 5.681 | 5.681 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 234 | GLU | -1 | -0.828 | -0.912 | 46.667 | -6.750 | -6.750 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 235 | LEU | 0 | -0.021 | -0.012 | 44.451 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 236 | TRP | 0 | 0.003 | -0.007 | 37.366 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 237 | ASN | 0 | 0.006 | 0.022 | 43.264 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 238 | LEU | 0 | -0.051 | -0.016 | 39.854 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 239 | ARG | 1 | 0.878 | 0.928 | 39.565 | 7.314 | 7.314 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 240 | MET | 0 | -0.011 | 0.039 | 35.354 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 241 | HIS | 0 | -0.056 | -0.045 | 31.514 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 242 | LYS | 1 | 0.954 | 0.969 | 35.290 | 8.516 | 8.516 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 243 | LYS | 1 | 0.891 | 0.944 | 32.841 | 9.568 | 9.568 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 244 | LYS | 1 | 0.857 | 0.917 | 36.109 | 7.820 | 7.820 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 245 | VAL | 0 | -0.003 | 0.014 | 34.467 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 246 | THR | 0 | -0.055 | -0.053 | 31.090 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 247 | HIS | 0 | -0.003 | -0.012 | 29.492 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 248 | VAL | 0 | 0.015 | 0.022 | 32.666 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 249 | ALA | 0 | 0.013 | 0.010 | 29.566 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 250 | LEU | 0 | 0.035 | 0.013 | 31.496 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 251 | ASN | 0 | -0.001 | -0.001 | 28.016 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 252 | PRO | 0 | -0.011 | -0.005 | 28.676 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 253 | CYM | -1 | -0.838 | -0.916 | 28.877 | -9.878 | -9.878 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 254 | CYS | 0 | -0.119 | -0.058 | 31.200 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 255 | ASP | -1 | -0.726 | -0.844 | 32.949 | -8.145 | -8.145 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 256 | TRP | 0 | -0.002 | -0.009 | 33.737 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 257 | PHE | 0 | -0.025 | -0.019 | 27.663 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 258 | LEU | 0 | -0.001 | 0.014 | 32.464 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 259 | ALA | 0 | 0.024 | 0.028 | 28.109 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 260 | THR | 0 | -0.038 | -0.049 | 29.682 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 261 | ALA | 0 | 0.019 | 0.015 | 28.955 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 262 | SER | 0 | 0.063 | 0.014 | 29.854 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 263 | VAL | 0 | 0.021 | 0.007 | 30.222 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 264 | ASP | -1 | -0.872 | -0.964 | 31.764 | -9.615 | -9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 265 | GLN | 0 | -0.020 | 0.004 | 26.307 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 266 | THR | 0 | 0.048 | 0.028 | 26.158 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 267 | VAL | 0 | -0.021 | -0.017 | 24.652 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 268 | LYS | 1 | 0.759 | 0.914 | 27.609 | 10.234 | 10.234 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 269 | ILE | 0 | 0.036 | 0.020 | 25.014 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 270 | TRP | 0 | 0.007 | -0.021 | 29.603 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 271 | ASP | -1 | -0.733 | -0.866 | 32.948 | -8.564 | -8.564 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 272 | LEU | 0 | -0.035 | -0.026 | 35.455 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 273 | ARG | 1 | 0.848 | 0.921 | 36.839 | 8.431 | 8.431 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 274 | GLN | 0 | -0.014 | -0.006 | 38.369 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 275 | VAL | 0 | -0.032 | 0.003 | 35.885 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 276 | ARG | 1 | 0.902 | 0.936 | 38.845 | 7.462 | 7.462 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 277 | GLY | 0 | 0.035 | 0.029 | 40.720 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 278 | LYS | 1 | 0.894 | 0.941 | 40.849 | 7.291 | 7.291 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 279 | ALA | 0 | 0.048 | 0.018 | 36.370 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 280 | SER | 0 | -0.017 | -0.009 | 35.567 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 281 | PHE | 0 | 0.011 | 0.007 | 29.390 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 282 | LEU | 0 | -0.014 | 0.006 | 29.533 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 283 | TYR | 0 | 0.049 | 0.022 | 24.817 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 284 | SER | 0 | -0.020 | -0.017 | 26.418 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 285 | LEU | 0 | 0.015 | 0.034 | 21.493 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 286 | PRO | 0 | 0.021 | 0.019 | 21.747 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 287 | HIS | 0 | -0.005 | -0.010 | 21.515 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 288 | ARG | 1 | 0.901 | 0.933 | 15.540 | 18.123 | 18.123 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 289 | HIS | 0 | 0.035 | 0.018 | 22.911 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 290 | PRO | 0 | -0.032 | -0.010 | 25.820 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 291 | VAL | 0 | -0.020 | 0.017 | 25.690 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 292 | ASN | 0 | 0.023 | 0.034 | 27.338 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 293 | ALA | 0 | -0.001 | -0.018 | 25.894 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 294 | ALA | 0 | 0.002 | 0.004 | 26.382 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 295 | CYS | 0 | -0.011 | -0.022 | 24.621 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 296 | PHE | 0 | 0.069 | 0.040 | 24.099 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 297 | SER | 0 | -0.065 | -0.051 | 21.648 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 298 | PRO | 0 | 0.000 | -0.015 | 23.217 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 299 | ASP | -1 | -0.873 | -0.901 | 22.100 | -12.553 | -12.553 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 300 | GLY | 0 | 0.067 | 0.051 | 25.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 301 | ALA | 0 | -0.043 | -0.027 | 22.083 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 302 | ARG | 1 | 0.856 | 0.921 | 16.666 | 14.227 | 14.227 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 303 | LEU | 0 | 0.014 | 0.024 | 20.790 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 304 | LEU | 0 | -0.037 | 0.003 | 18.907 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 305 | THR | 0 | -0.010 | -0.003 | 21.002 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 306 | THR | 0 | 0.027 | 0.015 | 21.142 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 307 | ASP | -1 | -0.784 | -0.880 | 22.585 | -13.034 | -13.034 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 308 | GLN | 0 | -0.016 | -0.027 | 24.373 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 309 | LYS | 1 | 0.790 | 0.897 | 23.839 | 13.142 | 13.142 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 310 | SER | 0 | -0.023 | -0.031 | 20.240 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 311 | GLU | -1 | -0.787 | -0.869 | 17.857 | -17.482 | -17.482 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 312 | ILE | 0 | 0.007 | 0.020 | 16.528 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 313 | ARG | 1 | 0.749 | 0.858 | 16.946 | 14.622 | 14.622 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 314 | VAL | 0 | 0.047 | 0.017 | 15.145 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 315 | TYR | 0 | 0.021 | -0.015 | 16.396 | -1.390 | -1.390 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 316 | SER | 0 | -0.010 | -0.027 | 17.693 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 317 | ALA | 0 | 0.089 | 0.043 | 19.786 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 318 | SER | 0 | -0.101 | -0.045 | 18.757 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 319 | GLN | 0 | -0.026 | -0.031 | 18.806 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 320 | TRP | 0 | 0.065 | 0.034 | 19.391 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 321 | ASP | -1 | -0.842 | -0.918 | 20.727 | -13.343 | -13.343 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 322 | CYS | 0 | -0.074 | -0.027 | 15.184 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 323 | PRO | 0 | -0.018 | -0.008 | 14.504 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 324 | LEU | 0 | -0.026 | -0.011 | 12.248 | -1.340 | -1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 325 | GLY | 0 | -0.038 | -0.030 | 11.438 | -2.536 | -2.536 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 326 | LEU | 0 | -0.032 | -0.012 | 11.819 | 1.825 | 1.825 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 327 | ILE | 0 | 0.000 | 0.007 | 12.219 | -1.846 | -1.846 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 328 | PRO | 0 | -0.053 | -0.011 | 12.921 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 329 | HIS | 0 | -0.002 | -0.036 | 15.751 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 330 | PRO | 0 | 0.022 | 0.031 | 18.491 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 331 | HIS | 0 | 0.047 | 0.031 | 20.943 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 332 | ARG | 1 | 0.826 | 0.872 | 24.584 | 11.185 | 11.185 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 333 | HIS | 0 | 0.048 | 0.037 | 27.792 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 334 | PHE | 0 | 0.025 | -0.007 | 31.169 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 335 | GLN | 0 | 0.003 | 0.018 | 34.360 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 336 | HIS | 0 | 0.009 | -0.011 | 37.896 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 337 | LEU | 0 | -0.020 | 0.010 | 30.327 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 338 | THR | 0 | -0.005 | -0.017 | 33.428 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 339 | PRO | 0 | -0.031 | -0.014 | 31.548 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 340 | ILE | 0 | 0.009 | 0.026 | 25.644 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 341 | LYS | 1 | 0.869 | 0.939 | 26.656 | 9.468 | 9.468 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 342 | ALA | 0 | 0.002 | 0.016 | 21.591 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 343 | ALA | 0 | 0.032 | 0.026 | 23.248 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 344 | TRP | 0 | -0.004 | -0.023 | 17.698 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 345 | HIS | 0 | 0.017 | 0.019 | 21.754 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 346 | PRO | 0 | -0.002 | -0.003 | 23.482 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 347 | ARG | 1 | 0.838 | 0.931 | 24.892 | 9.635 | 9.635 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 348 | TYR | 0 | -0.002 | -0.008 | 19.982 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 349 | ASN | 0 | 0.005 | 0.005 | 15.489 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 350 | LEU | 0 | -0.005 | -0.002 | 16.352 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 351 | ILE | 0 | -0.016 | 0.005 | 16.014 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 352 | VAL | 0 | 0.007 | 0.012 | 19.030 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 353 | VAL | 0 | -0.016 | -0.017 | 20.030 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 354 | GLY | 0 | 0.016 | 0.017 | 22.667 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 355 | ARG | 1 | 0.764 | 0.830 | 17.019 | 14.438 | 14.438 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 356 | TYR | 0 | -0.011 | -0.026 | 23.795 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 357 | PRO | 0 | 0.039 | 0.025 | 24.081 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 358 | ASP | -1 | -0.761 | -0.877 | 24.731 | -12.180 | -12.180 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 359 | PRO | 0 | 0.020 | -0.004 | 25.037 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 360 | ASN | 0 | -0.067 | -0.018 | 24.080 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 361 | PHE | 0 | 0.002 | 0.016 | 16.825 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 362 | LYS | 1 | 0.919 | 0.960 | 13.812 | 20.985 | 20.985 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 363 | SER | 0 | -0.013 | -0.007 | 16.785 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 364 | CYS | 0 | -0.046 | -0.033 | 14.460 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 365 | THR | 0 | -0.002 | 0.010 | 16.735 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 366 | PRO | 0 | 0.005 | 0.024 | 19.422 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 367 | TYR | 0 | -0.004 | -0.011 | 22.953 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 368 | GLU | -1 | -0.840 | -0.934 | 19.707 | -14.407 | -14.407 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 369 | LEU | 0 | 0.019 | 0.010 | 23.503 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 370 | ARG | 1 | 0.875 | 0.938 | 25.062 | 9.205 | 9.205 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 371 | THR | 0 | 0.045 | 0.014 | 22.409 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 372 | ILE | 0 | -0.034 | -0.003 | 23.383 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 373 | ASP | -1 | -0.746 | -0.824 | 18.238 | -14.480 | -14.480 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 374 | VAL | 0 | 0.053 | 0.025 | 18.288 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 375 | PHE | 0 | -0.006 | -0.004 | 13.846 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 376 | ASP | -1 | -0.795 | -0.879 | 11.019 | -17.973 | -17.973 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 377 | GLY | 0 | 0.084 | 0.039 | 13.311 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 378 | ASN | 0 | -0.036 | -0.005 | 11.202 | -2.068 | -2.068 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 379 | SER | 0 | -0.140 | -0.145 | 7.077 | -2.586 | -2.586 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 380 | GLY | 0 | 0.038 | 0.026 | 8.102 | -1.952 | -1.952 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 381 | LYS | 1 | 0.874 | 0.941 | 6.389 | 23.043 | 23.043 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 382 | MET | 0 | 0.050 | 0.022 | 10.331 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 383 | MET | 0 | -0.105 | -0.060 | 12.518 | -1.073 | -1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 384 | CYS | 0 | -0.032 | 0.002 | 14.990 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 385 | GLN | 0 | -0.072 | -0.057 | 18.639 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 386 | LEU | 0 | -0.010 | 0.008 | 21.238 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 387 | TYR | 0 | 0.023 | 0.013 | 25.060 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 388 | ASP | -1 | -0.825 | -0.913 | 27.536 | -8.475 | -8.475 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 389 | PRO | 0 | -0.010 | -0.004 | 31.234 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 390 | GLU | -1 | -0.867 | -0.914 | 33.834 | -7.733 | -7.733 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 391 | SER | 0 | -0.076 | -0.057 | 33.626 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 392 | SER | 0 | -0.005 | -0.002 | 32.008 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 393 | GLY | 0 | -0.046 | -0.025 | 32.659 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 394 | ILE | 0 | -0.022 | -0.007 | 27.806 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 395 | SER | 0 | 0.071 | 0.038 | 27.248 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 396 | SER | 0 | -0.032 | -0.040 | 28.259 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 397 | LEU | 0 | -0.022 | -0.003 | 28.642 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 398 | ASN | 0 | 0.030 | 0.001 | 26.230 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 399 | GLU | -1 | -0.842 | -0.917 | 27.214 | -10.622 | -10.622 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 400 | PHE | 0 | 0.009 | 0.008 | 22.947 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 401 | ASN | 0 | 0.021 | -0.007 | 28.339 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 402 | PRO | 0 | 0.017 | -0.011 | 29.964 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 403 | MET | 0 | -0.022 | 0.017 | 30.693 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 404 | GLY | 0 | 0.012 | 0.001 | 27.781 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 405 | ASP | -1 | -0.832 | -0.891 | 27.392 | -8.853 | -8.853 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 406 | THR | 0 | -0.008 | -0.017 | 29.828 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 407 | LEU | 0 | -0.025 | 0.008 | 25.947 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 408 | ALA | 0 | 0.002 | 0.001 | 29.331 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 409 | SER | 0 | 0.001 | -0.016 | 29.023 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 410 | ALA | 0 | -0.034 | -0.015 | 31.626 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 411 | MET | 0 | -0.037 | -0.009 | 31.088 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 412 | GLY | 0 | 0.032 | 0.025 | 34.210 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 413 | TYR | 0 | -0.049 | -0.034 | 36.322 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 414 | HIS | 0 | 0.023 | 0.020 | 38.044 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 415 | ILE | 0 | -0.036 | -0.020 | 36.340 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 416 | LEU | 0 | 0.023 | 0.003 | 32.418 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 417 | ILE | 0 | -0.039 | -0.027 | 33.835 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 418 | TRP | 0 | 0.037 | 0.026 | 29.425 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 419 | SER | 0 | -0.013 | -0.010 | 31.469 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 420 | GLN | 0 | 0.065 | 0.040 | 29.166 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 421 | GLN | 0 | 0.065 | 0.059 | 32.258 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |