
FMODB ID: RYJ28
Calculation Name: 5WSX-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5WSX
Chain ID: A
UniProt ID: Q79ZR9
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 324 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1811271.211623 |
---|---|
FMO2-HF: Nuclear repulsion | 1742178.01676 |
FMO2-HF: Total energy | -69093.194863 |
FMO2-MP2: Total energy | -69290.909426 |
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(A:-1:ARG)
Summations of interaction energy for
fragment #1(A:-1: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. |
-23.562 | -17.114 | 4.266 | -5.252 | -5.463 | 8.673617379884E-19 |
Interaction energy analysis for fragmet #1(A:-1: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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | A | 0 | HIS | 0 | -0.110 | 0.069 | 4.605 | -1.535 | -1.219 | -0.001 | -0.133 | -0.182 | 0.000 |
5 | A | 1 | MET | 0 | 0.078 | -0.082 | 2.398 | -6.437 | -3.452 | 0.975 | -1.959 | -2.001 | 0.015 |
6 | A | 1 | MET | 0 | -0.114 | 0.071 | 3.148 | -1.638 | -1.003 | 0.059 | -0.315 | -0.380 | 0.002 |
7 | A | 2 | THR | 0 | -0.045 | -0.068 | 2.165 | -1.804 | -1.135 | 0.588 | -0.471 | -0.785 | 0.000 |
8 | A | 2 | THR | 0 | -0.030 | 0.023 | 3.486 | -0.503 | -0.063 | 0.011 | -0.217 | -0.234 | -0.001 |
9 | A | 3 | THR | 0 | 0.101 | -0.070 | 2.452 | -2.356 | -1.292 | 2.636 | -2.030 | -1.670 | -0.015 |
10 | A | 3 | THR | 0 | -0.037 | 0.094 | 5.347 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 4 | ALA | 0 | 0.118 | -0.083 | 4.242 | 0.538 | 0.571 | -0.002 | -0.012 | -0.019 | 0.000 |
12 | A | 4 | ALA | 0 | -0.039 | 0.130 | 5.275 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 5 | GLN | 0 | 0.070 | -0.126 | 6.074 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 5 | GLN | 0 | -0.109 | 0.089 | 9.225 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 6 | HIS | 0 | -0.021 | -0.139 | 9.648 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 6 | HIS | 0 | -0.045 | 0.110 | 9.809 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 7 | PRO | 0 | 0.030 | -0.075 | 12.904 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 8 | THR | 0 | 0.009 | 0.005 | 16.494 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 8 | THR | 0 | 0.039 | 0.087 | 20.567 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 9 | ASP | 0 | 0.154 | -0.013 | 19.054 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 9 | ASP | -1 | -0.936 | -0.809 | 18.024 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 10 | GLU | 0 | 0.102 | -0.108 | 19.979 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 10 | GLU | -1 | -0.936 | -0.838 | 23.265 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 11 | ASP | 0 | 0.104 | -0.113 | 23.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 11 | ASP | -1 | -0.998 | -0.848 | 23.932 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 12 | LEU | 0 | 0.077 | -0.112 | 21.172 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 12 | LEU | 0 | -0.110 | 0.121 | 18.670 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 13 | LEU | 0 | 0.073 | -0.133 | 22.673 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 13 | LEU | 0 | -0.106 | 0.112 | 22.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 14 | ALA | 0 | 0.100 | -0.107 | 23.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 14 | ALA | 0 | -0.057 | 0.116 | 27.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 15 | ARG | 0 | 0.085 | -0.091 | 26.359 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 15 | ARG | 1 | 0.783 | 1.025 | 24.292 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 16 | VAL | 0 | 0.048 | -0.126 | 24.755 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 16 | VAL | 0 | -0.085 | 0.116 | 22.651 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 17 | LEU | 0 | 0.051 | -0.147 | 26.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 17 | LEU | 0 | -0.071 | 0.128 | 26.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 18 | VAL | 0 | 0.044 | -0.094 | 28.898 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 18 | VAL | 0 | -0.082 | 0.109 | 30.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 19 | PRO | 0 | -0.028 | -0.133 | 30.221 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 20 | TYR | 0 | 0.024 | 0.000 | 32.410 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 20 | TYR | 0 | -0.064 | 0.111 | 28.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 21 | LYS | 0 | 0.104 | -0.086 | 33.775 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 21 | LYS | 1 | 0.941 | 1.080 | 37.848 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 22 | ASP | 0 | 0.123 | -0.097 | 35.572 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 22 | ASP | -1 | -0.928 | -0.796 | 37.082 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 23 | HIS | 0 | 0.029 | -0.114 | 35.756 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 23 | HIS | 0 | -0.045 | 0.107 | 38.531 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 24 | CYS | 0 | -0.019 | -0.126 | 34.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 24 | CYS | 0 | -0.298 | 0.133 | 34.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 25 | LYS | 0 | 0.101 | -0.075 | 31.382 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 25 | LYS | 1 | 0.716 | 1.008 | 31.474 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 26 | TYR | 0 | 0.031 | -0.114 | 30.120 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 26 | TYR | 0 | -0.048 | 0.111 | 29.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 27 | LEU | 0 | 0.201 | -0.083 | 25.572 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 27 | LEU | 0 | -0.137 | 0.106 | 22.356 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 28 | ARG | 0 | -0.019 | -0.153 | 25.848 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 28 | ARG | 1 | 0.773 | 1.018 | 26.662 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 29 | SER | 0 | 0.064 | -0.043 | 22.576 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 29 | SER | 0 | -0.030 | 0.056 | 22.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 30 | ALA | 0 | 0.144 | -0.078 | 19.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 30 | ALA | 0 | -0.079 | 0.073 | 18.676 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 31 | VAL | 0 | 0.093 | -0.094 | 15.863 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 31 | VAL | 0 | -0.100 | 0.107 | 13.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 32 | VAL | 0 | 0.092 | -0.113 | 13.002 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 32 | VAL | 0 | -0.086 | 0.117 | 11.287 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 33 | THR | 0 | -0.001 | -0.080 | 9.194 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 33 | THR | 0 | -0.067 | 0.038 | 8.256 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 34 | GLU | 0 | 0.162 | -0.105 | 5.937 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 34 | GLU | -1 | -0.936 | -0.802 | 3.981 | -6.352 | -5.999 | 0.004 | -0.098 | -0.259 | -0.001 |
71 | A | 35 | SER | 0 | 0.010 | -0.060 | 6.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 35 | SER | 0 | -0.061 | 0.038 | 8.306 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 36 | ASP | 0 | 0.154 | -0.094 | 4.654 | -1.512 | -1.494 | -0.002 | -0.009 | -0.007 | 0.000 |
74 | A | 36 | ASP | -1 | -0.928 | -0.804 | 6.391 | -1.371 | -1.371 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 37 | THR | 0 | -0.145 | -0.120 | 4.774 | -1.165 | -1.230 | -0.002 | -0.008 | 0.074 | 0.000 |
76 | A | 37 | THR | 0 | -0.020 | 0.055 | 8.476 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 38 | GLY | 0 | 0.014 | -0.106 | 5.440 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 39 | ARG | 0 | 0.077 | 0.010 | 6.164 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 39 | ARG | 1 | 0.731 | 0.981 | 9.928 | 1.135 | 1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 40 | ALA | 0 | 0.132 | -0.062 | 8.885 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 40 | ALA | 0 | -0.053 | 0.123 | 10.831 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 41 | VAL | 0 | 0.068 | -0.114 | 10.937 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 41 | VAL | 0 | -0.081 | 0.091 | 11.095 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 42 | ALA | 0 | 0.100 | -0.084 | 12.909 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 42 | ALA | 0 | -0.058 | 0.099 | 16.391 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 43 | ARG | 0 | 0.092 | -0.099 | 15.728 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 43 | ARG | 1 | 0.704 | 0.981 | 16.307 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 44 | CYS | 0 | 0.057 | -0.125 | 17.540 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 44 | CYS | 0 | -0.125 | 0.106 | 19.293 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 45 | GLU | 0 | 0.123 | -0.060 | 20.951 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 45 | GLU | -1 | -0.908 | -0.796 | 22.922 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 46 | PHE | 0 | 0.034 | -0.124 | 24.524 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 46 | PHE | 0 | -0.034 | 0.108 | 23.238 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 47 | ALA | 0 | 0.167 | -0.075 | 27.596 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 47 | ALA | 0 | -0.081 | 0.101 | 31.030 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 48 | ILE | 0 | -0.005 | -0.124 | 31.339 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 48 | ILE | 0 | -0.073 | 0.119 | 32.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 49 | PRO | 0 | -0.011 | -0.121 | 34.368 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 50 | GLU | 0 | 0.109 | -0.028 | 37.337 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 50 | GLU | -1 | -1.009 | -0.822 | 40.279 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 51 | SER | 0 | -0.006 | -0.095 | 37.962 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 51 | SER | 0 | -0.055 | 0.076 | 38.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 52 | CYS | 0 | 0.097 | -0.101 | 37.233 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 53 | TYR | 0 | 0.084 | -0.090 | 38.628 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 53 | TYR | 0 | -0.103 | 0.042 | 37.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 54 | ILE | 0 | 0.087 | -0.092 | 40.980 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 54 | ILE | 0 | -0.086 | 0.080 | 41.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 55 | ASP | 0 | 0.061 | -0.108 | 42.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 55 | ASP | -1 | -0.983 | -0.856 | 46.733 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 56 | ASP | 0 | 0.109 | -0.047 | 42.401 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 56 | ASP | -1 | -0.859 | -0.782 | 40.703 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 57 | THR | 0 | 0.008 | -0.103 | 39.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 57 | THR | 0 | -0.048 | 0.071 | 37.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 58 | GLY | 0 | -0.033 | -0.102 | 41.197 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 59 | HIS | 0 | 0.087 | 0.035 | 38.038 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 59 | HIS | 0 | -0.148 | 0.028 | 36.933 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 60 | LEU | 0 | 0.142 | -0.064 | 33.656 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 60 | LEU | 0 | -0.097 | 0.119 | 30.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 61 | ASN | 0 | 0.015 | -0.068 | 35.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 61 | ASN | 0 | -0.077 | 0.055 | 36.779 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 62 | SER | 0 | 0.138 | -0.056 | 33.657 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 62 | SER | 0 | -0.032 | 0.067 | 34.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 63 | VAL | 0 | 0.045 | -0.095 | 33.351 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 63 | VAL | 0 | -0.053 | 0.111 | 35.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 64 | GLU | 0 | 0.076 | -0.136 | 33.267 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 64 | GLU | -1 | -0.796 | -0.756 | 33.156 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 65 | VAL | 0 | 0.112 | -0.070 | 29.932 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 65 | VAL | 0 | -0.102 | 0.090 | 28.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 66 | ASN | 0 | 0.107 | -0.088 | 28.658 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 66 | ASN | 0 | -0.102 | 0.074 | 29.977 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 67 | ILE | 0 | 0.030 | -0.089 | 28.899 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 67 | ILE | 0 | -0.066 | 0.084 | 30.824 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 68 | CYS | 0 | 0.124 | -0.122 | 27.824 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 68 | CYS | 0 | -0.129 | 0.101 | 27.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 69 | TYR | 0 | 0.101 | -0.063 | 24.604 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 69 | TYR | 0 | -0.090 | 0.062 | 21.446 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 70 | ASN | 0 | 0.059 | -0.055 | 23.947 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 70 | ASN | 0 | -0.090 | 0.062 | 27.547 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 71 | GLN | 0 | 0.068 | -0.095 | 24.563 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 71 | GLN | 0 | -0.044 | 0.087 | 25.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 72 | MET | 0 | 0.184 | -0.065 | 21.901 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 72 | MET | 0 | -0.137 | 0.090 | 20.281 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 73 | MET | 0 | 0.082 | -0.118 | 20.147 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 73 | MET | 0 | -0.120 | 0.094 | 20.369 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 74 | TYR | 0 | 0.062 | -0.107 | 19.928 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 74 | TYR | 0 | -0.099 | 0.081 | 23.332 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 75 | TYR | 0 | 0.105 | -0.081 | 20.488 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 75 | TYR | 0 | -0.083 | 0.120 | 17.354 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 76 | LEU | 0 | 0.080 | -0.117 | 16.550 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 76 | LEU | 0 | -0.104 | 0.101 | 13.600 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 77 | VAL | 0 | 0.039 | -0.102 | 15.583 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 77 | VAL | 0 | -0.076 | 0.112 | 17.487 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 78 | ALA | 0 | 0.141 | -0.062 | 16.415 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 78 | ALA | 0 | -0.094 | 0.090 | 19.852 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 79 | LYS | 0 | 0.104 | -0.121 | 16.104 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 79 | LYS | 1 | 0.671 | 0.980 | 13.921 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 80 | SER | 0 | 0.032 | -0.105 | 12.198 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 80 | SER | 0 | -0.045 | 0.050 | 11.860 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 81 | VAL | 0 | 0.070 | -0.086 | 12.087 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 81 | VAL | 0 | -0.091 | 0.095 | 15.365 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 82 | LYS | 0 | 0.045 | -0.080 | 13.950 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 82 | LYS | 1 | 0.727 | 0.961 | 15.772 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 83 | GLU | 0 | -0.008 | -0.108 | 11.612 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 83 | GLU | -1 | -0.929 | -0.825 | 10.867 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 84 | GLY | 0 | 0.021 | -0.105 | 9.550 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 85 | LEU | 0 | 0.058 | -0.001 | 7.617 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 85 | LEU | 0 | -0.089 | 0.094 | 6.518 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 86 | LEU | 0 | 0.161 | -0.071 | 8.650 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 86 | LEU | 0 | -0.121 | 0.090 | 12.865 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 87 | ALA | 0 | 0.102 | -0.091 | 10.459 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 87 | ALA | 0 | -0.116 | 0.099 | 10.033 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 88 | GLY | 0 | -0.078 | -0.149 | 11.142 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 89 | PHE | 0 | -0.015 | 0.013 | 13.108 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 89 | PHE | 0 | -0.087 | 0.057 | 14.371 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 90 | GLU | 0 | 0.135 | -0.116 | 10.862 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 90 | GLU | -1 | -0.857 | -0.791 | 8.974 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 91 | SER | 0 | 0.031 | -0.066 | 11.981 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 91 | SER | 0 | -0.052 | 0.053 | 15.207 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 92 | TRP | 0 | -0.043 | -0.136 | 15.171 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 92 | TRP | 0 | -0.098 | 0.075 | 16.580 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 93 | THR | 0 | 0.061 | -0.064 | 15.817 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 93 | THR | 0 | -0.016 | 0.066 | 17.844 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 94 | LEU | 0 | 0.163 | -0.058 | 18.195 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 94 | LEU | 0 | -0.092 | 0.110 | 18.369 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 95 | ASP | 0 | 0.132 | -0.085 | 19.471 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 95 | ASP | -1 | -1.009 | -0.858 | 23.031 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 96 | ASP | 0 | 0.035 | -0.167 | 22.162 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 96 | ASP | -1 | -0.875 | -0.769 | 21.286 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 97 | PHE | 0 | 0.118 | -0.087 | 19.945 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 97 | PHE | 0 | -0.085 | 0.115 | 18.508 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 98 | TRP | 0 | 0.059 | -0.088 | 21.383 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 98 | TRP | 0 | -0.060 | 0.087 | 22.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 99 | LYS | 0 | 0.077 | -0.073 | 23.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 99 | LYS | 1 | 0.740 | 0.995 | 25.213 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 100 | HIS | 0 | -0.048 | -0.104 | 25.131 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 100 | HIS | 0 | -0.083 | 0.054 | 24.875 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 101 | GLN | 0 | 0.157 | -0.062 | 22.254 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 101 | GLN | 0 | -0.083 | 0.080 | 21.092 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 102 | LEU | 0 | 0.113 | -0.095 | 23.479 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 102 | LEU | 0 | -0.135 | 0.081 | 21.996 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 103 | PRO | 0 | -0.037 | -0.132 | 24.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 104 | ASP | 0 | 0.072 | 0.015 | 26.719 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 104 | ASP | -1 | -1.036 | -0.858 | 26.595 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 105 | ILE | 0 | 0.165 | -0.091 | 24.080 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 105 | ILE | 0 | -0.095 | 0.077 | 21.420 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 106 | LEU | 0 | -0.005 | -0.117 | 25.067 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 106 | LEU | 0 | -0.073 | 0.105 | 27.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 107 | ILE | 0 | 0.151 | -0.095 | 26.008 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 107 | ILE | 0 | -0.108 | 0.112 | 25.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 108 | ALA | 0 | 0.081 | -0.090 | 26.690 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 108 | ALA | 0 | -0.115 | 0.082 | 26.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 109 | ARG | 0 | 0.089 | -0.106 | 27.357 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 109 | ARG | 1 | 0.707 | 0.980 | 27.652 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 110 | PHE | 0 | 0.120 | -0.098 | 27.146 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 110 | PHE | 0 | -0.047 | 0.113 | 26.655 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 111 | ALA | 0 | 0.072 | -0.108 | 28.092 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 111 | ALA | 0 | -0.096 | 0.115 | 28.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 112 | SER | 0 | -0.013 | -0.055 | 28.337 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 112 | SER | 0 | 0.015 | 0.071 | 30.463 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 113 | ASN | 0 | 0.007 | -0.121 | 30.258 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 113 | ASN | 0 | -0.125 | 0.054 | 29.139 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 114 | PHE | 0 | 0.193 | -0.051 | 31.074 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 114 | PHE | 0 | -0.068 | 0.129 | 35.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 115 | ARG | 0 | 0.006 | -0.092 | 31.815 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 115 | ARG | 1 | 0.686 | 0.925 | 28.836 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 116 | ARG | 0 | 0.084 | -0.115 | 32.836 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 116 | ARG | 1 | 0.787 | 1.039 | 30.808 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 117 | PRO | 0 | 0.002 | -0.088 | 33.537 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 118 | VAL | 0 | 0.144 | 0.026 | 32.024 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 118 | VAL | 0 | -0.113 | 0.093 | 30.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 119 | ASN | 0 | 0.155 | -0.088 | 33.272 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 119 | ASN | 0 | -0.114 | 0.087 | 33.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 120 | PRO | 0 | 0.023 | -0.084 | 33.040 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 121 | ARG | 0 | 0.080 | 0.001 | 33.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 121 | ARG | 1 | 0.731 | 0.979 | 35.815 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 122 | ALA | 0 | 0.093 | -0.110 | 30.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 122 | ALA | 0 | -0.087 | 0.095 | 30.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 123 | PHE | 0 | 0.025 | -0.091 | 28.730 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 123 | PHE | 0 | -0.097 | 0.054 | 27.692 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 124 | SER | 0 | 0.027 | -0.070 | 24.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 124 | SER | 0 | -0.046 | 0.037 | 23.210 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 125 | GLY | 0 | -0.006 | -0.114 | 22.783 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 126 | GLU | 0 | 0.135 | 0.000 | 18.992 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 126 | GLU | -1 | -0.939 | -0.773 | 16.840 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 127 | MET | 0 | 0.028 | -0.099 | 17.675 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 127 | MET | 0 | -0.092 | 0.102 | 17.686 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 128 | GLU | 0 | 0.134 | -0.113 | 14.669 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 128 | GLU | -1 | -0.855 | -0.748 | 14.341 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 129 | PHE | 0 | 0.126 | -0.069 | 13.850 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 129 | PHE | 0 | -0.123 | 0.092 | 13.105 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 130 | GLN | 0 | 0.051 | -0.109 | 13.174 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 130 | GLN | 0 | -0.081 | 0.096 | 16.815 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 131 | SER | 0 | 0.039 | -0.087 | 14.048 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 131 | SER | 0 | -0.051 | 0.033 | 16.533 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 132 | VAL | 0 | 0.065 | -0.094 | 15.034 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 132 | VAL | 0 | -0.031 | 0.133 | 14.113 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 133 | THR | 0 | 0.001 | -0.095 | 16.049 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 133 | THR | 0 | -0.037 | 0.084 | 17.518 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 134 | ARG | 0 | 0.184 | -0.046 | 18.774 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 134 | ARG | 1 | 0.853 | 1.066 | 19.023 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 135 | ARG | 0 | -0.006 | -0.135 | 21.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 135 | ARG | 1 | 0.796 | 1.044 | 23.470 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 136 | ALA | 0 | 0.117 | -0.096 | 25.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 136 | ALA | 0 | -0.042 | 0.125 | 28.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 137 | PRO | 0 | -0.015 | -0.113 | 28.293 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 138 | ALA | 0 | 0.149 | 0.029 | 30.260 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 138 | ALA | 0 | -0.101 | 0.111 | 30.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 139 | GLY | 0 | -0.022 | -0.126 | 30.126 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 140 | GLY | 0 | 0.001 | 0.023 | 31.200 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 141 | ILE | 0 | 0.093 | -0.002 | 30.005 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 141 | ILE | 0 | -0.054 | 0.123 | 28.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 142 | PRO | 0 | -0.041 | -0.126 | 26.567 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 143 | PHE | 0 | 0.064 | 0.015 | 24.290 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 143 | PHE | 0 | -0.078 | 0.082 | 24.129 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 144 | LEU | 0 | 0.060 | -0.101 | 19.854 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 144 | LEU | 0 | -0.071 | 0.106 | 17.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 145 | HIS | 0 | 0.193 | -0.061 | 21.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 145 | HIS | 0 | -0.147 | 0.049 | 21.122 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 146 | ALA | 0 | 0.057 | -0.107 | 18.524 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 146 | ALA | 0 | -0.073 | 0.110 | 17.752 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 147 | GLU | 0 | 0.082 | -0.110 | 18.661 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 147 | GLU | -1 | -0.946 | -0.796 | 18.898 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 148 | THR | 0 | -0.038 | -0.088 | 17.783 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 148 | THR | 0 | -0.015 | 0.079 | 17.774 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 149 | ALA | 0 | 0.178 | -0.061 | 18.778 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 149 | ALA | 0 | -0.079 | 0.106 | 19.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 150 | TYR | 0 | 0.034 | -0.088 | 19.559 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 150 | TYR | 0 | -0.095 | 0.037 | 21.920 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 151 | ARG | 0 | 0.071 | -0.092 | 21.925 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 151 | ARG | 1 | 0.641 | 0.889 | 17.812 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 152 | TYR | 0 | 0.116 | -0.095 | 23.221 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 152 | TYR | 0 | -0.080 | 0.097 | 25.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 153 | TRP | 0 | 0.078 | -0.069 | 25.875 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 153 | TRP | 0 | -0.129 | 0.069 | 20.387 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 154 | ASP | 0 | 0.109 | -0.067 | 27.315 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 154 | ASP | -1 | -0.779 | -0.781 | 30.824 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 155 | ALA | 0 | 0.023 | -0.127 | 29.041 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 155 | ALA | 0 | -0.081 | 0.104 | 30.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 156 | ASP | 0 | -0.005 | -0.129 | 30.472 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 156 | ASP | -1 | -0.943 | -0.830 | 34.263 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 157 | SER | 0 | 0.001 | -0.101 | 30.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 157 | SER | 0 | -0.057 | 0.060 | 32.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 158 | GLY | 0 | 0.090 | -0.049 | 31.808 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 159 | ARG | 0 | 0.092 | -0.021 | 29.241 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 159 | ARG | 1 | 0.809 | 1.040 | 23.998 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 160 | CYS | 0 | 0.029 | -0.097 | 28.599 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 160 | CYS | 0 | -0.104 | 0.102 | 28.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 161 | ASP | 0 | 0.058 | -0.080 | 26.256 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 161 | ASP | -1 | -0.824 | -0.782 | 25.431 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 162 | GLY | 0 | 0.006 | -0.099 | 25.313 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 163 | GLU | 0 | 0.105 | 0.034 | 23.552 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 163 | GLU | -1 | -0.896 | -0.794 | 24.018 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 164 | ALA | 0 | 0.106 | -0.121 | 23.139 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 164 | ALA | 0 | -0.081 | 0.113 | 23.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 165 | VAL | 0 | 0.022 | -0.111 | 22.491 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 165 | VAL | 0 | -0.099 | 0.098 | 23.285 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 166 | LEU | 0 | 0.079 | -0.110 | 22.008 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 166 | LEU | 0 | -0.042 | 0.121 | 19.792 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 167 | ALA | 0 | 0.166 | -0.073 | 22.627 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 167 | ALA | 0 | -0.126 | 0.087 | 25.762 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 168 | PHE | 0 | 0.049 | -0.094 | 21.475 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 168 | PHE | 0 | -0.123 | 0.078 | 18.193 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 169 | VAL | 0 | -0.010 | -0.113 | 22.920 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 169 | VAL | 0 | 0.032 | 0.032 | 26.994 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |