FMODB ID: G62M1
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 | OptHSide |
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 | -6953196.78921 |
---|---|
FMO2-HF: Nuclear repulsion | 6793983.560028 |
FMO2-HF: Total energy | -159213.229182 |
FMO2-MP2: Total energy | -159673.141819 |
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. |
235.835 | 242.164 | 6.984 | -4.277 | -9.035 | -0.016 |
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 | 0.984 | 0.966 | 2.471 | 30.412 | 34.771 | 0.805 | -1.819 | -3.345 | -0.010 |
4 | B | 23 | ARG | 1 | 0.973 | 0.991 | 2.160 | 37.570 | 38.813 | 6.171 | -2.265 | -5.149 | -0.007 |
5 | B | 24 | SER | 0 | -0.056 | -0.047 | 4.305 | 0.012 | 0.443 | 0.010 | -0.157 | -0.284 | 0.001 |
6 | B | 25 | ARG | 1 | 0.997 | 0.988 | 6.174 | 21.405 | 21.405 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 26 | SER | 0 | -0.006 | -0.007 | 7.157 | 1.374 | 1.374 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 27 | PRO | 0 | 0.022 | -0.011 | 8.054 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 28 | LEU | 0 | -0.150 | 0.007 | 10.726 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 29 | GLU | -1 | -0.770 | -0.801 | 12.590 | -13.525 | -13.525 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 30 | LEU | 0 | -0.010 | -0.096 | 13.043 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 31 | GLH | 0 | -0.039 | 0.042 | 14.768 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 32 | PRO | 0 | 0.044 | -0.011 | 18.699 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 33 | GLH | 0 | 0.136 | 0.048 | 15.613 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 34 | ALA | 0 | 0.042 | 0.022 | 15.190 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 35 | LYS | 1 | 0.933 | 0.969 | 14.322 | 13.813 | 13.813 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 36 | LYS | 1 | 0.925 | 1.007 | 7.168 | 23.839 | 23.839 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 37 | LEU | 0 | 0.036 | -0.018 | 10.998 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 38 | CYS | 0 | 0.050 | 0.006 | 9.879 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 39 | ALA | 0 | 0.037 | 0.050 | 7.918 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 40 | LYS | 1 | 0.807 | 0.912 | 4.439 | 30.406 | 30.585 | -0.001 | -0.018 | -0.160 | 0.000 |
22 | B | 41 | GLY | 0 | 0.069 | 0.023 | 7.030 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 42 | SER | 0 | -0.034 | -0.017 | 9.936 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 43 | GLY | 0 | 0.080 | -0.040 | 7.973 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 44 | PRO | 0 | -0.061 | 0.004 | 8.953 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 45 | SER | 0 | 0.208 | 0.074 | 11.843 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 46 | ARG | 1 | 0.787 | 0.892 | 9.600 | 25.137 | 25.137 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 47 | ARG | 1 | 0.820 | 1.174 | 6.649 | 26.781 | 26.781 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 48 | CYS | 0 | -0.105 | -0.261 | 7.185 | -2.177 | -2.177 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 49 | ASP | -1 | -0.782 | -0.923 | 10.195 | -25.228 | -25.228 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 50 | SER | 0 | 0.011 | 0.006 | 12.711 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 51 | ASP | -1 | -0.849 | -0.901 | 13.877 | -17.727 | -17.727 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 52 | CYS | 0 | -0.057 | 0.032 | 10.753 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 53 | LEU | 0 | -0.095 | -0.040 | 7.677 | -1.613 | -1.613 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 54 | TRP | 0 | 0.192 | 0.099 | 7.178 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 55 | VAL | 0 | -0.021 | -0.030 | 4.122 | 0.233 | 0.350 | -0.001 | -0.018 | -0.097 | 0.000 |
37 | B | 56 | GLY | 0 | 0.044 | -0.029 | 6.098 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 57 | LEU | 0 | 0.020 | 0.048 | 9.109 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 58 | ALA | 0 | -0.067 | -0.054 | 6.449 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 59 | GLY | 0 | 0.052 | 0.004 | 8.583 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 60 | PRO | 0 | 0.078 | 0.030 | 11.521 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 61 | GLN | 0 | -0.060 | -0.016 | 8.693 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 62 | ILE | 0 | 0.009 | -0.004 | 10.037 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 63 | LEU | 0 | 0.067 | 0.018 | 12.638 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 64 | PRO | 0 | -0.012 | 0.026 | 15.919 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 65 | PRO | 0 | -0.231 | -0.113 | 12.447 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 66 | CYS | 0 | 0.081 | 0.047 | 15.112 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 67 | ARG | 1 | 0.737 | 0.866 | 16.680 | 14.534 | 14.534 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 68 | SER | 0 | 0.022 | -0.002 | 20.193 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 69 | ILE | 0 | 0.090 | 0.041 | 19.990 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 70 | VAL | 0 | 0.023 | 0.018 | 23.524 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 71 | ARG | 1 | 0.942 | 0.971 | 23.880 | 10.547 | 10.547 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 72 | THR | 0 | -0.001 | -0.009 | 20.601 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 73 | LEU | 0 | 0.039 | 0.016 | 23.920 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 74 | HIS | 0 | 0.078 | 0.029 | 27.008 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 75 | GLN | 0 | 0.022 | 0.002 | 24.248 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 76 | HIS | 0 | 0.038 | 0.026 | 26.081 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 77 | LYS | 1 | 0.911 | 0.966 | 27.253 | 8.598 | 8.598 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 78 | LEU | 0 | -0.010 | 0.006 | 29.305 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 79 | GLY | 0 | -0.002 | 0.002 | 28.636 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 80 | ARG | 1 | 0.888 | 0.953 | 25.328 | 10.150 | 10.150 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 81 | ALA | 0 | -0.046 | -0.033 | 22.241 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 82 | SER | 0 | 0.034 | -0.001 | 20.137 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 83 | TRP | 0 | 0.101 | 0.024 | 22.022 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 84 | PRO | 0 | 0.023 | 0.001 | 17.812 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 85 | SER | 0 | -0.007 | 0.024 | 18.018 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 86 | VAL | 0 | -0.008 | 0.005 | 19.011 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 87 | GLN | 0 | 0.049 | 0.031 | 20.003 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 88 | GLN | 0 | 0.023 | 0.009 | 13.432 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 89 | GLY | 0 | -0.021 | -0.021 | 17.559 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 90 | LEU | 0 | -0.023 | -0.016 | 18.728 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 91 | GLN | 0 | 0.033 | 0.016 | 14.930 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 92 | GLN | 0 | -0.027 | -0.014 | 15.053 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 93 | SER | 0 | -0.081 | -0.050 | 18.336 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 94 | PHE | 0 | -0.009 | 0.018 | 20.920 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 95 | LEU | 0 | 0.019 | -0.001 | 15.841 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 96 | HIS | 0 | -0.026 | 0.001 | 19.993 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 97 | THR | 0 | -0.006 | -0.045 | 22.242 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 98 | LEU | 0 | 0.023 | 0.009 | 20.649 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 99 | ASP | -1 | -0.855 | -0.919 | 21.046 | -11.920 | -11.920 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 100 | SER | 0 | -0.058 | -0.042 | 23.389 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 101 | TYR | 0 | -0.077 | -0.079 | 26.253 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 102 | ARG | 1 | 0.848 | 0.937 | 27.478 | 9.298 | 9.298 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 103 | ILE | 0 | -0.030 | 0.005 | 28.840 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 104 | LEU | 0 | 0.054 | 0.034 | 32.110 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 105 | GLN | 0 | -0.043 | -0.018 | 34.286 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 106 | LYS | 1 | 0.787 | 0.879 | 36.776 | 7.391 | 7.391 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 107 | ALA | 0 | 0.058 | 0.017 | 37.458 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 108 | ALA | 0 | -0.037 | -0.011 | 39.581 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 109 | PRO | 0 | 0.020 | 0.016 | 41.060 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 110 | PHE | 0 | -0.007 | -0.022 | 40.241 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 111 | ASP | -1 | -0.840 | -0.913 | 44.343 | -6.342 | -6.342 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 112 | ARG | 1 | 0.787 | 0.885 | 43.782 | 6.393 | 6.393 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 113 | ARG | 1 | 0.944 | 0.975 | 37.462 | 7.960 | 7.960 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 114 | ALA | 0 | 0.037 | 0.031 | 36.397 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 115 | THR | 0 | -0.060 | -0.044 | 36.456 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 116 | SER | 0 | -0.012 | 0.001 | 35.416 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 117 | LEU | 0 | 0.012 | 0.009 | 30.833 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 118 | ALA | 0 | 0.012 | 0.009 | 35.059 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 119 | TRP | 0 | 0.030 | -0.003 | 31.529 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 120 | HIS | 0 | -0.031 | -0.003 | 35.368 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 121 | PRO | 0 | -0.005 | -0.008 | 35.942 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 122 | THR | 0 | 0.011 | -0.003 | 36.213 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 123 | HIS | 0 | 0.033 | 0.022 | 37.710 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 124 | PRO | 0 | 0.063 | 0.020 | 35.320 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 125 | SER | 0 | -0.034 | -0.030 | 36.170 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 126 | THR | 0 | -0.023 | -0.007 | 38.750 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 127 | VAL | 0 | -0.015 | -0.006 | 35.284 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 128 | ALA | 0 | 0.013 | -0.003 | 38.313 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 129 | VAL | 0 | -0.031 | -0.010 | 36.971 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 130 | GLY | 0 | 0.020 | -0.009 | 38.877 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 131 | SER | 0 | 0.046 | 0.006 | 39.871 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 132 | LYS | 1 | 0.858 | 0.901 | 41.571 | 7.084 | 7.084 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 133 | GLY | 0 | -0.058 | -0.033 | 42.777 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 134 | GLY | 0 | 0.052 | 0.051 | 45.095 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 135 | ASP | -1 | -0.801 | -0.872 | 45.586 | -6.335 | -6.335 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 136 | ILE | 0 | -0.027 | -0.012 | 43.004 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 137 | MET | 0 | -0.024 | 0.002 | 42.533 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 138 | LEU | 0 | 0.024 | 0.018 | 42.666 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 139 | TRP | 0 | -0.013 | -0.012 | 37.862 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 140 | ASN | 0 | 0.125 | 0.064 | 41.234 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 141 | PHE | 0 | 0.022 | -0.010 | 35.997 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 142 | GLY | 0 | 0.010 | 0.009 | 41.797 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 143 | ILE | 0 | -0.015 | 0.003 | 43.868 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 144 | LYS | 1 | 0.877 | 0.938 | 45.085 | 6.533 | 6.533 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 145 | ASP | -1 | -0.892 | -0.938 | 47.430 | -5.812 | -5.812 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 146 | LYS | 1 | 0.959 | 0.963 | 48.759 | 5.936 | 5.936 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 147 | PRO | 0 | 0.007 | 0.011 | 45.389 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 148 | THR | 0 | 0.028 | 0.028 | 47.735 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 149 | PHE | 0 | -0.021 | -0.029 | 46.172 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 150 | ILE | 0 | 0.029 | 0.022 | 48.042 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 151 | LYS | 1 | 0.884 | 0.937 | 49.027 | 5.996 | 5.996 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 152 | GLY | 0 | 0.038 | 0.035 | 49.895 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 153 | ILE | 0 | -0.009 | -0.021 | 50.858 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 154 | GLY | 0 | 0.028 | 0.023 | 48.932 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 155 | ALA | 0 | -0.007 | 0.001 | 49.035 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 156 | GLY | 0 | 0.043 | 0.002 | 47.870 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 157 | GLY | 0 | 0.021 | 0.000 | 47.677 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 158 | SER | 0 | -0.010 | -0.012 | 41.319 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 159 | ILE | 0 | 0.018 | 0.005 | 40.819 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 160 | THR | 0 | -0.083 | -0.077 | 37.828 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 161 | GLY | 0 | 0.051 | 0.021 | 36.641 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 162 | LEU | 0 | -0.047 | -0.023 | 36.899 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 163 | LYS | 1 | 0.837 | 0.920 | 33.055 | 8.659 | 8.659 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 164 | PHE | 0 | 0.050 | 0.024 | 38.364 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 165 | ASN | 0 | 0.007 | -0.006 | 40.442 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 166 | PRO | 0 | -0.036 | -0.024 | 39.537 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 167 | LEU | 0 | -0.016 | 0.007 | 41.729 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 168 | ASN | 0 | 0.016 | 0.003 | 45.310 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 169 | THR | 0 | 0.023 | 0.004 | 42.044 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 170 | ASN | 0 | 0.000 | 0.000 | 44.933 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 171 | GLN | 0 | 0.012 | 0.021 | 46.693 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 172 | PHE | 0 | 0.019 | 0.004 | 42.804 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 173 | TYR | 0 | 0.057 | 0.021 | 41.558 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 174 | ALA | 0 | 0.005 | 0.001 | 41.530 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 175 | SER | 0 | -0.026 | -0.008 | 40.532 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 176 | SER | 0 | 0.025 | -0.010 | 42.509 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 177 | MET | 0 | -0.022 | 0.006 | 42.646 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 178 | GLU | -1 | -0.846 | -0.885 | 45.536 | -6.298 | -6.298 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 179 | GLY | 0 | 0.018 | 0.019 | 47.704 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 180 | THR | 0 | -0.003 | -0.009 | 47.760 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 181 | THR | 0 | 0.032 | 0.027 | 42.927 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 182 | ARG | 1 | 0.796 | 0.871 | 45.939 | 6.505 | 6.505 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 183 | LEU | 0 | 0.027 | 0.024 | 45.850 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 184 | GLN | 0 | 0.014 | 0.008 | 47.804 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 185 | ASP | -1 | -0.807 | -0.919 | 48.433 | -6.005 | -6.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 186 | PHE | 0 | 0.022 | 0.013 | 42.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 187 | LYS | 1 | 0.923 | 0.974 | 49.108 | 5.536 | 5.536 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 188 | GLY | 0 | -0.025 | -0.019 | 51.264 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 189 | ASN | 0 | -0.035 | -0.015 | 52.197 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 190 | ILE | 0 | -0.034 | -0.043 | 51.283 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 191 | LEU | 0 | -0.022 | 0.013 | 50.577 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 192 | ARG | 1 | 0.974 | 0.978 | 51.894 | 5.980 | 5.980 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 193 | VAL | 0 | -0.003 | -0.004 | 50.538 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 194 | PHE | 0 | -0.074 | -0.030 | 47.281 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 195 | ALA | 0 | 0.037 | 0.037 | 46.409 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 196 | SER | 0 | -0.025 | -0.032 | 48.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 197 | SER | 0 | -0.025 | -0.023 | 49.748 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 198 | ASP | -1 | -0.868 | -0.917 | 51.427 | -5.856 | -5.856 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 199 | THR | 0 | -0.033 | -0.015 | 51.408 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 200 | ILE | 0 | -0.010 | -0.011 | 50.188 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 201 | ASN | 0 | -0.028 | -0.018 | 49.579 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 202 | ILE | 0 | -0.002 | -0.002 | 45.337 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 203 | TRP | 0 | -0.022 | -0.010 | 41.449 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 204 | PHE | 0 | 0.065 | 0.022 | 42.399 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 205 | CYM | -1 | -0.951 | -0.870 | 37.574 | -8.070 | -8.070 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 206 | SER | 0 | -0.054 | -0.005 | 35.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 207 | LEU | 0 | -0.002 | -0.006 | 36.326 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 208 | ASP | -1 | -0.809 | -0.897 | 33.466 | -9.156 | -9.156 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 209 | VAL | 0 | 0.021 | 0.005 | 37.000 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 210 | SER | 0 | 0.002 | 0.040 | 35.688 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 211 | ALA | 0 | 0.013 | -0.011 | 37.465 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 212 | SER | 0 | 0.005 | 0.006 | 37.631 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 213 | SER | 0 | -0.007 | -0.017 | 38.539 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 214 | ARG | 1 | 0.909 | 0.958 | 40.416 | 7.068 | 7.068 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 215 | MET | 0 | 0.001 | 0.038 | 39.917 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 216 | VAL | 0 | 0.022 | 0.005 | 40.667 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 217 | VAL | 0 | 0.003 | -0.005 | 36.872 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 218 | THR | 0 | -0.021 | -0.029 | 39.115 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 219 | GLY | 0 | 0.048 | 0.030 | 38.683 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 220 | ASP | -1 | -0.762 | -0.854 | 39.643 | -7.071 | -7.071 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 221 | ASN | 0 | 0.005 | -0.039 | 39.359 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 222 | VAL | 0 | 0.028 | 0.011 | 40.038 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 223 | GLY | 0 | 0.011 | 0.000 | 38.070 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 224 | ASN | 0 | -0.079 | -0.040 | 38.292 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 225 | VAL | 0 | -0.017 | -0.011 | 37.033 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 226 | ILE | 0 | 0.016 | 0.004 | 40.382 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 227 | LEU | 0 | -0.017 | -0.016 | 39.265 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 228 | LEU | 0 | 0.002 | -0.007 | 42.833 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 229 | ASN | 0 | 0.026 | -0.005 | 44.210 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 230 | MET | 0 | -0.068 | -0.017 | 42.826 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 231 | ASP | -1 | -0.919 | -0.946 | 46.357 | -6.096 | -6.096 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 232 | GLY | 0 | -0.034 | -0.033 | 50.041 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 233 | LYS | 1 | 0.927 | 0.943 | 49.635 | 5.663 | 5.663 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 234 | GLU | -1 | -0.824 | -0.905 | 47.196 | -6.674 | -6.674 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 235 | LEU | 0 | -0.036 | -0.017 | 44.859 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 236 | TRP | 0 | -0.014 | -0.030 | 37.954 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 237 | ASN | 0 | 0.050 | 0.034 | 43.189 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 238 | LEU | 0 | -0.043 | 0.016 | 39.902 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 239 | ARG | 1 | 0.910 | 0.929 | 40.012 | 7.218 | 7.218 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 240 | MET | 0 | -0.012 | 0.034 | 36.000 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 241 | HIS | 0 | -0.043 | -0.045 | 31.988 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 242 | LYS | 1 | 0.956 | 0.983 | 36.230 | 8.430 | 8.430 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 243 | LYS | 1 | 0.957 | 1.003 | 33.767 | 9.325 | 9.325 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 244 | LYS | 1 | 0.865 | 0.921 | 36.512 | 7.829 | 7.829 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 245 | VAL | 0 | -0.044 | -0.042 | 34.559 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 246 | THR | 0 | -0.056 | -0.031 | 31.327 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 247 | HIS | 0 | 0.037 | -0.008 | 29.823 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 248 | VAL | 0 | 0.045 | 0.030 | 32.846 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 249 | ALA | 0 | -0.036 | -0.002 | 29.660 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 250 | LEU | 0 | 0.013 | 0.010 | 31.599 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 251 | ASN | 0 | -0.034 | -0.023 | 28.201 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 252 | PRO | 0 | 0.007 | 0.010 | 28.825 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 253 | CYM | -1 | -0.807 | -0.898 | 29.059 | -9.635 | -9.635 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 254 | CYS | 0 | -0.186 | -0.078 | 31.207 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 255 | ASP | -1 | -0.795 | -0.894 | 33.106 | -8.096 | -8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 256 | TRP | 0 | -0.004 | -0.026 | 33.928 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 257 | PHE | 0 | -0.014 | 0.017 | 28.226 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 258 | LEU | 0 | 0.010 | 0.009 | 32.805 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 259 | ALA | 0 | 0.042 | 0.044 | 28.446 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 260 | THR | 0 | -0.055 | -0.043 | 30.537 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 261 | ALA | 0 | 0.003 | 0.012 | 29.542 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 262 | SER | 0 | 0.025 | 0.017 | 30.500 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 263 | VAL | 0 | 0.023 | 0.004 | 30.629 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 264 | ASP | -1 | -0.914 | -0.971 | 31.538 | -9.714 | -9.714 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 265 | GLN | 0 | -0.028 | 0.001 | 26.887 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 266 | THR | 0 | 0.021 | -0.018 | 26.993 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 267 | VAL | 0 | -0.037 | -0.021 | 24.437 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 268 | LYS | 1 | 0.803 | 0.923 | 27.577 | 10.203 | 10.203 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 269 | ILE | 0 | 0.048 | 0.025 | 24.984 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 270 | TRP | 0 | -0.020 | -0.033 | 29.516 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 271 | ASP | -1 | -0.787 | -0.933 | 32.795 | -8.693 | -8.693 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 272 | LEU | 0 | -0.009 | -0.028 | 35.404 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 273 | ARG | 1 | 0.915 | 0.980 | 37.298 | 8.324 | 8.324 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 274 | GLN | 0 | -0.038 | -0.018 | 38.648 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 275 | VAL | 0 | 0.008 | 0.028 | 36.353 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 276 | ARG | 1 | 0.896 | 0.926 | 39.298 | 7.383 | 7.383 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 277 | GLY | 0 | 0.043 | 0.030 | 41.186 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 278 | LYS | 1 | 0.913 | 0.953 | 41.290 | 7.266 | 7.266 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 279 | ALA | 0 | -0.008 | -0.005 | 36.368 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 280 | SER | 0 | -0.003 | 0.024 | 36.451 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 281 | PHE | 0 | 0.001 | -0.023 | 29.909 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 282 | LEU | 0 | 0.005 | 0.010 | 29.611 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 283 | TYR | 0 | 0.054 | 0.027 | 25.517 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 284 | SER | 0 | -0.030 | -0.017 | 26.961 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 285 | LEU | 0 | 0.001 | 0.006 | 21.980 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 286 | PRO | 0 | 0.031 | 0.024 | 22.042 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 287 | HIS | 0 | 0.015 | 0.011 | 21.412 | -1.142 | -1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 288 | ARG | 1 | 0.881 | 0.924 | 16.142 | 17.672 | 17.672 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 289 | HIS | 0 | 0.038 | 0.017 | 23.673 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 290 | PRO | 0 | -0.023 | 0.009 | 26.306 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 291 | VAL | 0 | 0.022 | 0.018 | 26.045 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 292 | ASN | 0 | 0.031 | 0.034 | 27.988 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 293 | ALA | 0 | 0.041 | -0.007 | 25.925 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 294 | ALA | 0 | 0.021 | 0.012 | 26.642 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 295 | CYS | 0 | -0.024 | -0.020 | 25.257 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 296 | PHE | 0 | 0.079 | 0.038 | 24.616 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 297 | SER | 0 | -0.010 | -0.002 | 21.968 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 298 | PRO | 0 | 0.023 | 0.001 | 23.804 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 299 | ASP | -1 | -0.927 | -0.955 | 21.820 | -12.457 | -12.457 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 300 | GLY | 0 | 0.028 | 0.023 | 24.958 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 301 | ALA | 0 | -0.022 | -0.017 | 22.433 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 302 | ARG | 1 | 0.845 | 0.906 | 16.955 | 14.336 | 14.336 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 303 | LEU | 0 | 0.008 | 0.002 | 21.082 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 304 | LEU | 0 | -0.002 | 0.008 | 18.747 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 305 | THR | 0 | -0.014 | -0.011 | 21.004 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 306 | THR | 0 | -0.005 | 0.017 | 21.510 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 307 | ASP | -1 | -0.818 | -0.943 | 22.504 | -12.970 | -12.970 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 308 | GLN | 0 | -0.029 | -0.040 | 24.510 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 309 | LYS | 1 | 0.867 | 0.956 | 24.593 | 12.623 | 12.623 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 310 | SER | 0 | -0.016 | -0.012 | 20.265 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 311 | GLU | -1 | -0.749 | -0.842 | 17.475 | -17.214 | -17.214 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 312 | ILE | 0 | -0.008 | 0.014 | 16.291 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 313 | ARG | 1 | 0.752 | 0.865 | 17.042 | 14.734 | 14.734 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 314 | VAL | 0 | 0.044 | 0.048 | 15.325 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 315 | TYR | 0 | 0.008 | -0.012 | 16.909 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 316 | SER | 0 | 0.001 | 0.001 | 17.583 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 317 | ALA | 0 | 0.105 | 0.050 | 19.587 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 318 | SER | 0 | -0.085 | -0.037 | 19.170 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 319 | GLN | 0 | -0.002 | -0.018 | 18.764 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 320 | TRP | 0 | 0.051 | 0.026 | 19.641 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 321 | ASP | -1 | -0.868 | -0.920 | 20.849 | -13.135 | -13.135 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 322 | CYS | 0 | -0.076 | -0.050 | 15.428 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 323 | PRO | 0 | 0.026 | 0.015 | 15.370 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 324 | LEU | 0 | -0.059 | -0.033 | 12.370 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 325 | GLY | 0 | -0.035 | -0.029 | 11.682 | -2.456 | -2.456 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 326 | LEU | 0 | -0.045 | -0.019 | 12.194 | 1.644 | 1.644 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 327 | ILE | 0 | -0.012 | 0.013 | 12.599 | -2.017 | -2.017 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 328 | PRO | 0 | -0.073 | -0.028 | 13.013 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 329 | HIS | 0 | 0.012 | -0.016 | 16.139 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 330 | PRO | 0 | 0.023 | 0.023 | 18.913 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 331 | HIS | 0 | 0.055 | 0.047 | 20.985 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 332 | ARG | 1 | 0.826 | 0.893 | 24.969 | 11.233 | 11.233 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 333 | HIS | 0 | 0.024 | 0.021 | 27.930 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 334 | PHE | 0 | 0.016 | -0.007 | 31.390 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 335 | GLN | 0 | 0.026 | 0.024 | 34.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 336 | HIS | 0 | -0.007 | -0.016 | 37.609 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 337 | LEU | 0 | -0.019 | 0.007 | 30.337 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 338 | THR | 0 | -0.008 | -0.006 | 33.687 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 339 | PRO | 0 | -0.026 | -0.014 | 31.403 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 340 | ILE | 0 | 0.010 | 0.013 | 25.620 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 341 | LYS | 1 | 0.871 | 0.932 | 26.728 | 9.364 | 9.364 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 342 | ALA | 0 | 0.006 | 0.019 | 21.662 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 343 | ALA | 0 | 0.020 | 0.012 | 23.210 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 344 | TRP | 0 | -0.013 | -0.019 | 17.774 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 345 | HIS | 0 | -0.001 | 0.014 | 21.494 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 346 | PRO | 0 | 0.004 | -0.003 | 23.404 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 347 | ARG | 1 | 0.867 | 0.946 | 24.704 | 9.728 | 9.728 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 348 | TYR | 0 | -0.015 | -0.012 | 19.929 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 349 | ASN | 0 | -0.040 | -0.019 | 15.895 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 350 | LEU | 0 | 0.026 | 0.011 | 16.223 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 351 | ILE | 0 | -0.040 | -0.014 | 15.922 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 352 | VAL | 0 | 0.033 | 0.030 | 18.996 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 353 | VAL | 0 | -0.032 | -0.019 | 19.769 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 354 | GLY | 0 | 0.030 | 0.024 | 22.445 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 355 | ARG | 1 | 0.745 | 0.822 | 17.240 | 14.316 | 14.316 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 356 | TYR | 0 | -0.046 | -0.034 | 23.855 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 357 | PRO | 0 | 0.035 | 0.022 | 24.283 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 358 | ASP | -1 | -0.815 | -0.924 | 24.676 | -12.108 | -12.108 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 359 | PRO | 0 | 0.018 | -0.002 | 24.908 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 360 | ASN | 0 | -0.073 | -0.033 | 24.423 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 361 | PHE | 0 | 0.003 | 0.031 | 17.504 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 362 | LYS | 1 | 0.905 | 0.941 | 14.239 | 20.521 | 20.521 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 363 | SER | 0 | 0.004 | 0.009 | 17.287 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 364 | CYS | 0 | -0.033 | -0.032 | 14.280 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 365 | THR | 0 | -0.010 | -0.002 | 16.683 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 366 | PRO | 0 | 0.019 | 0.071 | 19.477 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 367 | TYR | 0 | 0.003 | -0.046 | 22.858 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 368 | GLU | -1 | -0.850 | -0.937 | 20.052 | -14.175 | -14.175 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 369 | LEU | 0 | 0.058 | 0.048 | 23.864 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 370 | ARG | 1 | 0.863 | 0.925 | 24.859 | 9.174 | 9.174 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 371 | THR | 0 | 0.050 | 0.022 | 22.361 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 372 | ILE | 0 | -0.038 | -0.015 | 23.576 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 373 | ASP | -1 | -0.745 | -0.819 | 18.712 | -14.323 | -14.323 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 374 | VAL | 0 | 0.044 | 0.019 | 17.908 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 375 | PHE | 0 | -0.031 | -0.031 | 13.856 | -1.024 | -1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 376 | ASP | -1 | -0.845 | -0.891 | 10.906 | -18.739 | -18.739 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 377 | GLY | 0 | 0.133 | 0.080 | 12.751 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 378 | ASN | 0 | -0.032 | -0.018 | 11.234 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 379 | SER | 0 | -0.168 | -0.163 | 7.230 | -2.646 | -2.646 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 380 | GLY | 0 | 0.055 | 0.022 | 8.845 | -1.700 | -1.700 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 381 | LYS | 1 | 0.922 | 0.973 | 5.792 | 23.873 | 23.873 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 382 | MET | 0 | 0.045 | 0.017 | 10.330 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 383 | MET | 0 | -0.087 | -0.044 | 11.824 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 384 | CYS | 0 | -0.007 | 0.016 | 14.871 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 385 | GLN | 0 | -0.082 | -0.065 | 18.303 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 386 | LEU | 0 | -0.015 | 0.003 | 21.045 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 387 | TYR | 0 | 0.000 | -0.016 | 24.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 388 | ASP | -1 | -0.839 | -0.935 | 27.272 | -8.582 | -8.582 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 389 | PRO | 0 | -0.008 | 0.013 | 30.988 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 390 | GLU | -1 | -0.879 | -0.941 | 33.530 | -7.707 | -7.707 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 391 | SER | 0 | -0.075 | -0.027 | 34.091 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 392 | SER | 0 | 0.019 | 0.015 | 32.144 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 393 | GLY | 0 | -0.056 | -0.043 | 31.675 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 394 | ILE | 0 | 0.013 | 0.013 | 27.973 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 395 | SER | 0 | 0.048 | 0.020 | 27.144 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 396 | SER | 0 | 0.003 | -0.014 | 27.934 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 397 | LEU | 0 | -0.030 | -0.006 | 28.387 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 398 | ASN | 0 | 0.048 | 0.016 | 25.707 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 399 | GLU | -1 | -0.870 | -0.932 | 26.902 | -10.644 | -10.644 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 400 | PHE | 0 | 0.042 | 0.014 | 22.726 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 401 | ASN | 0 | -0.005 | -0.006 | 28.049 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 402 | PRO | 0 | 0.027 | 0.012 | 29.667 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 403 | MET | 0 | -0.030 | 0.005 | 30.618 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 404 | GLY | 0 | 0.008 | 0.003 | 27.587 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 405 | ASP | -1 | -0.846 | -0.903 | 27.200 | -8.909 | -8.909 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 406 | THR | 0 | -0.033 | -0.034 | 29.645 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 407 | LEU | 0 | -0.005 | 0.014 | 25.649 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 408 | ALA | 0 | 0.009 | 0.008 | 29.488 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 409 | SER | 0 | -0.014 | -0.024 | 29.079 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 410 | ALA | 0 | -0.021 | 0.000 | 31.833 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 411 | MET | 0 | -0.022 | -0.008 | 31.569 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 412 | GLY | 0 | 0.022 | 0.026 | 34.138 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 413 | TYR | 0 | -0.046 | -0.033 | 36.492 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 414 | HIS | 0 | 0.005 | 0.009 | 38.070 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 415 | ILE | 0 | -0.032 | -0.017 | 36.232 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 416 | LEU | 0 | 0.010 | 0.002 | 32.505 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 417 | ILE | 0 | -0.036 | -0.005 | 33.531 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 418 | TRP | 0 | 0.035 | 0.024 | 29.034 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 419 | SER | 0 | -0.038 | -0.015 | 31.023 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 420 | GLN | 0 | 0.094 | 0.066 | 29.260 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 421 | GLN | 0 | 0.063 | 0.053 | 31.998 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |