
FMODB ID: K2593
Calculation Name: 4FFE-X-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4FFE
Chain ID: X
UniProt ID: Q8QN43
Base Structure: X-ray
Registration Date: 2025-07-09
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 | OptH |
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 | 288 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1567163.369418 |
---|---|
FMO2-HF: Nuclear repulsion | 1504019.130335 |
FMO2-HF: Total energy | -63144.239082 |
FMO2-MP2: Total energy | -63326.887513 |
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(X:0:GLY)
Summations of interaction energy for
fragment #1(X:0:GLY)
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. |
-7.028 | -3.665 | 3.927 | -3.688 | -3.603 | -0.024 |
Interaction energy analysis for fragmet #1(X:0:GLY)
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 | X | 1 | HIS | 1 | 0.712 | 0.935 | 3.701 | 2.940 | 3.353 | 0.024 | -0.211 | -0.227 | -0.001 |
4 | X | 2 | LYS | 0 | 0.144 | -0.110 | 3.792 | -0.127 | 1.514 | -0.021 | -0.838 | -0.782 | 0.000 |
5 | X | 2 | LYS | 1 | 0.802 | 1.068 | 5.251 | 2.125 | 2.125 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 3 | LEU | 0 | 0.156 | -0.070 | 6.976 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 3 | LEU | 0 | -0.155 | 0.064 | 10.460 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 4 | ALA | 0 | 0.070 | -0.117 | 10.642 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 4 | ALA | 0 | -0.047 | 0.131 | 11.912 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 5 | PHE | 0 | -0.011 | -0.125 | 13.125 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 5 | PHE | 0 | -0.091 | 0.066 | 14.714 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 6 | ASN | 0 | 0.158 | -0.058 | 16.890 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 6 | ASN | 0 | -0.096 | 0.076 | 18.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 7 | PHE | 0 | 0.094 | -0.084 | 19.440 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 7 | PHE | 0 | -0.149 | 0.054 | 19.566 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 8 | ASN | 0 | 0.140 | -0.067 | 22.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 8 | ASN | 0 | -0.035 | 0.138 | 23.588 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 9 | LEU | 0 | 0.146 | -0.074 | 25.885 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 9 | LEU | 0 | -0.188 | 0.052 | 29.227 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 10 | GLU | 0 | 0.124 | -0.101 | 29.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 10 | GLU | -1 | -1.025 | -0.840 | 30.236 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 11 | ILE | 0 | 0.051 | -0.116 | 32.256 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 11 | ILE | 0 | -0.115 | 0.078 | 33.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 12 | ASN | 0 | 0.088 | -0.078 | 35.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 12 | ASN | 0 | -0.093 | 0.086 | 35.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 13 | GLY | 0 | 0.060 | -0.083 | 38.626 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 14 | SER | 0 | 0.013 | -0.002 | 40.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 14 | SER | 0 | -0.023 | 0.074 | 42.740 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 15 | ASP | 0 | 0.128 | -0.112 | 39.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 15 | ASP | -1 | -1.011 | -0.828 | 39.049 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 16 | THR | 0 | -0.030 | -0.111 | 35.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 16 | THR | 0 | -0.074 | 0.045 | 34.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 17 | HIS | 0 | 0.081 | -0.088 | 33.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 17 | HIS | 0 | -0.088 | 0.114 | 30.562 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 18 | SER | 0 | 0.092 | -0.049 | 29.373 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 18 | SER | 0 | -0.054 | 0.039 | 28.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | X | 19 | THR | 0 | 0.001 | -0.101 | 26.458 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 19 | THR | 0 | -0.004 | 0.101 | 25.744 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | X | 20 | VAL | 0 | 0.088 | -0.099 | 22.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 20 | VAL | 0 | -0.109 | 0.087 | 20.717 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 21 | ASP | 0 | 0.061 | -0.103 | 20.243 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 21 | ASP | -1 | -0.930 | -0.821 | 19.675 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 22 | VAL | 0 | 0.151 | -0.102 | 16.730 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 22 | VAL | 0 | -0.140 | 0.091 | 15.206 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 23 | TYR | 0 | 0.044 | -0.116 | 13.890 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 23 | TYR | 0 | -0.048 | 0.120 | 13.282 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 24 | LEU | 0 | 0.195 | -0.069 | 10.594 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 24 | LEU | 0 | -0.172 | 0.064 | 9.147 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 25 | ASP | 0 | 0.039 | -0.100 | 7.594 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 25 | ASP | -1 | -0.879 | -0.783 | 6.295 | -4.257 | -4.257 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 26 | ASP | 0 | 0.071 | -0.116 | 8.419 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 26 | ASP | -1 | -0.997 | -0.838 | 9.612 | -1.868 | -1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 27 | SER | 0 | 0.061 | -0.116 | 11.568 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 27 | SER | 0 | -0.063 | 0.082 | 12.048 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 28 | GLN | 0 | 0.134 | -0.095 | 13.589 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 28 | GLN | 0 | -0.104 | 0.111 | 17.936 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 29 | ILE | 0 | -0.039 | -0.126 | 16.287 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 29 | ILE | 0 | -0.074 | 0.083 | 14.284 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 30 | ILE | 0 | 0.068 | -0.098 | 17.319 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 30 | ILE | 0 | -0.060 | 0.078 | 18.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 31 | THR | 0 | 0.016 | -0.049 | 20.096 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 31 | THR | 0 | -0.048 | 0.066 | 22.814 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 32 | PHE | 0 | 0.122 | -0.097 | 22.936 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 32 | PHE | 0 | -0.128 | 0.087 | 24.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 33 | ASP | 0 | 0.074 | -0.076 | 25.613 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 33 | ASP | -1 | -0.890 | -0.824 | 28.954 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 34 | GLY | 0 | 0.094 | -0.056 | 28.808 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 35 | LYS | 0 | 0.047 | -0.013 | 30.687 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 35 | LYS | 1 | 0.829 | 1.056 | 33.429 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 36 | ASP | 0 | 0.034 | -0.141 | 30.385 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 36 | ASP | -1 | -1.031 | -0.872 | 30.484 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 37 | ILE | 0 | 0.065 | -0.097 | 26.076 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 37 | ILE | 0 | -0.094 | 0.097 | 22.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 38 | ARG | 0 | -0.009 | -0.141 | 25.073 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 38 | ARG | 1 | 0.868 | 1.075 | 26.107 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 39 | PRO | 0 | 0.010 | -0.083 | 21.834 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 40 | THR | 0 | -0.018 | -0.040 | 20.716 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 40 | THR | 0 | -0.026 | 0.105 | 19.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 41 | ILE | 0 | 0.050 | -0.088 | 18.027 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 41 | ILE | 0 | -0.034 | 0.119 | 15.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 42 | PRO | 0 | 0.044 | -0.109 | 19.244 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 43 | PHE | 0 | 0.065 | 0.028 | 17.849 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 43 | PHE | 0 | -0.037 | 0.091 | 14.320 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 44 | MET | 0 | 0.095 | -0.133 | 19.238 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 44 | MET | 0 | -0.107 | 0.118 | 17.611 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 45 | ILE | 0 | 0.095 | -0.123 | 20.251 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 45 | ILE | 0 | -0.116 | 0.115 | 22.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 46 | GLY | 0 | -0.045 | -0.115 | 23.850 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 47 | ASP | 0 | 0.026 | 0.010 | 22.346 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 47 | ASP | -1 | -0.837 | -0.824 | 21.464 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 48 | GLU | 0 | 0.039 | -0.157 | 23.710 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 48 | GLU | -1 | -0.990 | -0.814 | 26.599 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 49 | ILE | 0 | 0.053 | -0.104 | 22.363 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 49 | ILE | 0 | -0.092 | 0.081 | 21.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 50 | PHE | 0 | 0.071 | -0.100 | 19.678 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 50 | PHE | 0 | -0.119 | 0.070 | 16.293 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 51 | LEU | 0 | 0.063 | -0.107 | 21.003 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 51 | LEU | 0 | -0.075 | 0.112 | 22.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 52 | PRO | 0 | 0.035 | -0.092 | 23.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 53 | PHE | 0 | 0.139 | 0.020 | 23.060 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 53 | PHE | 0 | -0.091 | 0.093 | 20.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 54 | TYR | 0 | 0.039 | -0.119 | 21.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 54 | TYR | 0 | -0.003 | 0.115 | 16.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 55 | LYS | 0 | 0.125 | -0.056 | 22.905 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 55 | LYS | 1 | 0.870 | 1.071 | 26.773 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 56 | ASN | 0 | 0.089 | -0.069 | 26.434 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 56 | ASN | 0 | -0.101 | 0.080 | 27.089 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 57 | VAL | 0 | 0.105 | -0.100 | 23.808 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 57 | VAL | 0 | -0.084 | 0.102 | 22.177 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 58 | PHE | 0 | 0.053 | -0.118 | 25.075 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 58 | PHE | 0 | -0.033 | 0.115 | 20.198 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 59 | SER | 0 | 0.015 | -0.086 | 25.746 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 59 | SER | 0 | -0.054 | 0.065 | 29.268 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 60 | GLU | 0 | 0.056 | -0.119 | 28.745 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 60 | GLU | -1 | -0.942 | -0.830 | 28.025 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 61 | PHE | 0 | 0.037 | -0.111 | 26.301 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 61 | PHE | 0 | -0.099 | 0.093 | 24.626 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 62 | PHE | 0 | 0.077 | -0.096 | 27.725 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 62 | PHE | 0 | -0.089 | 0.115 | 25.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 63 | SER | 0 | 0.048 | -0.084 | 30.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 63 | SER | 0 | -0.048 | 0.081 | 32.322 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 64 | LEU | 0 | -0.023 | -0.137 | 31.985 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 64 | LEU | 0 | -0.073 | 0.114 | 31.617 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 65 | PHE | 0 | 0.043 | -0.130 | 31.962 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 65 | PHE | 0 | -0.060 | 0.125 | 30.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 66 | ARG | 0 | 0.028 | -0.130 | 32.794 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 66 | ARG | 1 | 0.853 | 1.077 | 35.647 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 67 | ARG | 0 | 0.109 | -0.083 | 36.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 67 | ARG | 1 | 0.822 | 1.051 | 35.554 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 68 | VAL | 0 | -0.005 | -0.128 | 37.099 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 68 | VAL | 0 | -0.040 | 0.110 | 38.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 69 | PRO | 0 | -0.036 | -0.122 | 39.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 70 | THR | 0 | 0.077 | 0.006 | 39.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 70 | THR | 0 | -0.049 | 0.049 | 38.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 71 | SER | 0 | 0.018 | -0.046 | 40.566 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 71 | SER | 0 | -0.038 | 0.046 | 41.516 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 72 | THR | 0 | -0.030 | -0.117 | 39.914 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 72 | THR | 0 | 0.003 | 0.109 | 38.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 73 | PRO | 0 | -0.024 | -0.068 | 40.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 74 | TYR | 0 | 0.102 | -0.002 | 37.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 74 | TYR | 0 | -0.090 | 0.104 | 32.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 75 | GLU | 0 | 0.047 | -0.112 | 34.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 75 | GLU | -1 | -0.938 | -0.825 | 34.188 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 76 | ASP | 0 | 0.118 | -0.109 | 30.507 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 76 | ASP | -1 | -0.936 | -0.808 | 28.570 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 77 | LEU | 0 | 0.053 | -0.100 | 28.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 77 | LEU | 0 | -0.105 | 0.072 | 28.713 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 78 | THR | 0 | 0.110 | -0.074 | 24.299 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 78 | THR | 0 | -0.042 | 0.083 | 22.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 79 | TYR | 0 | 0.055 | -0.086 | 22.398 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 79 | TYR | 0 | -0.153 | 0.031 | 20.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 80 | PHE | 0 | 0.149 | -0.098 | 18.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 80 | PHE | 0 | -0.077 | 0.131 | 13.189 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 81 | TYR | 0 | 0.115 | -0.080 | 16.315 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 81 | TYR | 0 | -0.115 | 0.072 | 15.448 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 82 | GLU | 0 | 0.100 | -0.120 | 11.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 82 | GLU | -1 | -0.909 | -0.787 | 9.764 | -1.346 | -1.346 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 83 | CYS | 0 | 0.073 | -0.087 | 10.557 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 83 | CYS | 0 | -0.283 | 0.219 | 10.801 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 84 | ASP | 0 | 0.148 | -0.103 | 6.513 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 84 | ASP | -1 | -0.878 | -0.774 | 4.806 | -2.136 | -2.043 | -0.001 | -0.011 | -0.081 | 0.000 |
162 | X | 85 | TYR | 0 | 0.126 | -0.079 | 5.012 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 85 | TYR | 0 | -0.186 | 0.052 | 5.170 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 86 | THR | 0 | 0.018 | -0.116 | 2.490 | -0.613 | 0.173 | 1.158 | -0.940 | -1.003 | -0.011 |
165 | X | 86 | THR | 0 | -0.033 | 0.059 | 2.479 | -1.595 | -0.847 | 2.733 | -1.956 | -1.526 | -0.012 |
166 | X | 87 | ASP | 0 | 0.002 | -0.118 | 3.401 | -0.925 | -1.243 | 0.034 | 0.268 | 0.016 | 0.000 |
167 | X | 87 | ASP | -1 | -0.967 | -0.837 | 6.311 | 2.051 | 2.051 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | X | 88 | ASN | 0 | 0.002 | -0.101 | 5.993 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | X | 88 | ASN | 0 | -0.097 | 0.058 | 8.736 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | X | 89 | LYS | 0 | 0.182 | -0.086 | 6.775 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | X | 89 | LYS | 1 | 0.869 | 1.090 | 7.911 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | X | 90 | SER | 0 | -0.014 | -0.103 | 7.177 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | X | 90 | SER | 0 | 0.000 | 0.090 | 10.230 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | X | 91 | THR | 0 | -0.072 | -0.079 | 8.758 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | X | 91 | THR | 0 | -0.025 | 0.045 | 7.791 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | X | 92 | PHE | 0 | 0.069 | -0.081 | 10.082 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | X | 92 | PHE | 0 | -0.105 | 0.066 | 13.070 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | X | 93 | ASP | 0 | 0.084 | -0.117 | 12.350 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | X | 93 | ASP | -1 | -0.913 | -0.808 | 12.502 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | X | 94 | GLN | 0 | 0.020 | -0.096 | 14.010 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | X | 94 | GLN | 0 | -0.077 | 0.100 | 17.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | X | 95 | PHE | 0 | 0.026 | -0.100 | 17.281 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | X | 95 | PHE | 0 | -0.002 | 0.133 | 16.222 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | X | 96 | TYR | 0 | 0.081 | -0.099 | 20.176 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | X | 96 | TYR | 0 | -0.096 | 0.067 | 22.929 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | X | 97 | LEU | 0 | 0.101 | -0.119 | 23.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | X | 97 | LEU | 0 | -0.057 | 0.142 | 21.999 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | X | 98 | TYR | 0 | 0.143 | -0.064 | 25.542 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | X | 98 | TYR | 0 | -0.149 | 0.046 | 29.931 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | X | 99 | ASN | 0 | 0.033 | -0.086 | 29.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | X | 99 | ASN | 0 | -0.091 | 0.077 | 31.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | X | 100 | GLY | 0 | 0.073 | -0.080 | 26.437 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | X | 101 | GLU | 0 | 0.051 | -0.051 | 26.033 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | X | 101 | GLU | -1 | -1.043 | -0.834 | 28.985 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | X | 102 | GLU | 0 | 0.163 | -0.138 | 24.064 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | X | 102 | GLU | -1 | -1.014 | -0.814 | 21.600 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | X | 103 | TYR | 0 | -0.052 | -0.115 | 25.300 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | X | 103 | TYR | 0 | -0.136 | 0.048 | 27.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | X | 104 | THR | 0 | 0.038 | -0.103 | 25.817 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | X | 104 | THR | 0 | -0.007 | 0.090 | 24.165 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | X | 105 | VAL | 0 | 0.079 | -0.104 | 26.826 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | X | 105 | VAL | 0 | -0.081 | 0.113 | 29.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | X | 106 | LYS | 0 | 0.092 | -0.081 | 30.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | X | 106 | LYS | 1 | 0.894 | 1.073 | 28.860 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | X | 107 | THR | 0 | -0.016 | -0.060 | 32.515 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | X | 107 | THR | 0 | -0.035 | 0.051 | 34.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | X | 108 | GLN | 0 | 0.062 | -0.095 | 36.184 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | X | 108 | GLN | 0 | -0.053 | 0.103 | 39.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | X | 109 | GLU | 0 | 0.080 | -0.139 | 38.541 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | X | 109 | GLU | -1 | -0.991 | -0.826 | 38.642 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | X | 110 | ALA | 0 | 0.080 | -0.114 | 38.222 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | X | 110 | ALA | 0 | -0.080 | 0.119 | 40.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | X | 111 | THR | 0 | 0.006 | -0.105 | 37.428 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | X | 111 | THR | 0 | 0.019 | 0.094 | 36.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | X | 112 | ASN | 0 | 0.094 | -0.098 | 35.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | X | 112 | ASN | 0 | -0.066 | 0.109 | 34.262 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | X | 113 | LYS | 0 | 0.196 | -0.060 | 31.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | X | 113 | LYS | 1 | 0.849 | 1.087 | 31.193 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | X | 114 | ASN | 0 | 0.108 | -0.065 | 31.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | X | 114 | ASN | 0 | -0.094 | 0.074 | 34.188 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | X | 115 | MET | 0 | 0.187 | -0.073 | 32.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | X | 115 | MET | 0 | -0.122 | 0.120 | 32.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | X | 116 | TRP | 0 | 0.043 | -0.110 | 29.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | X | 116 | TRP | 0 | -0.075 | 0.114 | 25.459 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | X | 117 | LEU | 0 | 0.105 | -0.087 | 27.233 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | X | 117 | LEU | 0 | -0.109 | 0.109 | 26.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | X | 118 | THR | 0 | -0.045 | -0.101 | 27.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | X | 118 | THR | 0 | -0.093 | 0.011 | 31.521 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | X | 119 | THR | 0 | -0.013 | -0.109 | 29.239 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | X | 119 | THR | 0 | -0.097 | 0.039 | 30.464 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | X | 120 | SER | 0 | 0.021 | -0.072 | 25.594 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | X | 120 | SER | 0 | -0.010 | 0.078 | 24.681 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | X | 121 | GLU | 0 | 0.193 | -0.085 | 22.730 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | X | 121 | GLU | -1 | -0.939 | -0.792 | 21.149 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | X | 122 | PHE | 0 | 0.073 | -0.092 | 23.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | X | 122 | PHE | 0 | -0.108 | 0.065 | 27.430 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | X | 123 | ARG | 0 | 0.063 | -0.105 | 26.240 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | X | 123 | ARG | 1 | 0.726 | 0.999 | 27.075 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | X | 124 | LEU | 0 | 0.105 | -0.114 | 22.676 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | X | 124 | LEU | 0 | -0.085 | 0.126 | 19.455 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | X | 125 | LYS | 0 | 0.039 | -0.112 | 22.032 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | X | 125 | LYS | 1 | 0.814 | 1.036 | 18.902 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | X | 126 | LYS | 0 | 0.123 | -0.074 | 23.001 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | X | 126 | LYS | 1 | 0.795 | 1.054 | 27.374 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | X | 127 | TRP | 0 | -0.013 | -0.120 | 24.664 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | X | 127 | TRP | 0 | -0.095 | 0.076 | 24.929 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | X | 128 | PHE | 0 | 0.158 | -0.052 | 20.639 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | X | 128 | PHE | 0 | -0.139 | 0.058 | 15.707 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | X | 129 | ASP | 0 | 0.049 | -0.111 | 19.406 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | X | 129 | ASP | -1 | -0.891 | -0.802 | 19.186 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | X | 130 | GLY | 0 | 0.034 | -0.100 | 15.497 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | X | 131 | GLU | 0 | 0.047 | -0.051 | 14.357 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | X | 131 | GLU | -1 | -0.932 | -0.813 | 16.725 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | X | 132 | ASP | 0 | 0.094 | -0.132 | 15.216 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | X | 132 | ASP | -1 | -0.942 | -0.803 | 18.062 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | X | 133 | CYS | 0 | 0.125 | -0.140 | 14.040 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | X | 134 | ILE | 0 | 0.107 | -0.103 | 10.513 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | X | 134 | ILE | 0 | -0.088 | 0.117 | 9.146 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | X | 135 | MET | 0 | 0.102 | -0.109 | 10.918 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | X | 135 | MET | 0 | -0.069 | 0.116 | 15.091 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | X | 136 | HIS | 0 | 0.053 | -0.090 | 13.247 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | X | 136 | HIS | 1 | 0.790 | 1.009 | 14.222 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | X | 137 | LEU | 0 | 0.086 | -0.093 | 9.452 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | X | 137 | LEU | 0 | -0.097 | 0.127 | 6.435 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | X | 138 | ARG | 0 | 0.087 | -0.090 | 8.845 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | X | 138 | ARG | 1 | 0.847 | 1.056 | 7.894 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | X | 139 | SER | 0 | -0.007 | -0.116 | 9.752 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | X | 139 | SER | 0 | -0.065 | 0.057 | 14.281 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | X | 140 | LEU | 0 | 0.024 | -0.124 | 12.389 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | X | 140 | LEU | 0 | -0.086 | 0.109 | 11.973 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | X | 141 | VAL | 0 | 0.082 | -0.090 | 8.678 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | X | 141 | VAL | 0 | -0.065 | 0.101 | 6.881 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | X | 142 | ARG | 0 | 0.114 | -0.055 | 10.120 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | X | 142 | ARG | 1 | 0.872 | 1.051 | 11.168 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | X | 143 | LYS | 0 | 0.119 | -0.066 | 12.535 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | X | 143 | LYS | 1 | 0.819 | 1.052 | 15.258 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | X | 144 | MET | 0 | 0.083 | -0.131 | 12.894 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | X | 144 | MET | 0 | -0.119 | 0.106 | 9.433 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | X | 145 | GLU | 0 | -0.037 | -0.167 | 12.368 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | X | 145 | GLU | -1 | -0.996 | -0.838 | 8.832 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | X | 146 | ASP | 0 | 0.104 | -0.118 | 13.306 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | X | 146 | ASP | -1 | -1.032 | -0.851 | 16.094 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | X | 147 | SER | 0 | -0.037 | -0.089 | 16.526 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | X | 147 | SER | 0 | -0.030 | 0.077 | 17.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | X | 148 | LYS | 0 | 0.033 | -0.095 | 18.551 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | X | 148 | LYS | 1 | 0.896 | 1.066 | 22.740 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | X | 149 | ARG | 0 | -0.069 | -0.120 | 19.478 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | X | 149 | ARG | 1 | 1.001 | 0.996 | 13.929 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |