FMODB ID: GNN61
Calculation Name: 7SDR-B-Xray89
Preferred Name:
Target Type:
Ligand Name: 4-({methyl[(1r)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
ligand 3-letter code: JW9
PDB ID: 7SDR
Chain ID: B
Base Structure: X-ray
Registration Date: 2021-10-18
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 388 |
LigandCharge | JW9=1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4956819.375048 |
---|---|
FMO2-HF: Nuclear repulsion | 4823298.976672 |
FMO2-HF: Total energy | -133520.398376 |
FMO2-MP2: Total energy | -133899.790991 |
3D Structure
Ligand structure
JW9
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. |
-182.081 | -149.518 | 65.102 | -32.560 | -65.102 | 0.247 |
Interactive mode: IFIE and PIEDA for fragment #388(B:501:JW9 )
Summations of interaction energy for
fragment #388(B:501:JW9 )
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. |
-182.081 | -149.518 | 65.102 | -32.56 | -65.102 | -0.247 |
Interaction energy analysis for fragmet #388(B:501:JW9 )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | B | 2 | VAL | 0 | 0.017 | 0.002 | 49.699 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 3 | ARG | 1 | 0.892 | 0.949 | 46.959 | 6.378 | 6.378 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 4 | THR | 0 | -0.011 | -0.016 | 46.107 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 5 | ILE | 0 | -0.028 | -0.004 | 40.671 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 6 | LYS | 1 | 0.932 | 0.966 | 43.199 | 6.429 | 6.429 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 7 | VAL | 0 | 0.001 | 0.013 | 37.681 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | PHE | 0 | 0.008 | 0.003 | 36.605 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | THR | 0 | 0.009 | 0.010 | 33.786 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | THR | 0 | 0.048 | 0.016 | 29.940 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 11 | VAL | 0 | 0.051 | 0.023 | 27.381 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 12 | ASP | -1 | -0.705 | -0.821 | 26.627 | -10.145 | -10.145 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 13 | ASN | 0 | -0.040 | -0.009 | 28.150 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 14 | ILE | 0 | -0.035 | -0.002 | 29.716 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 15 | ASN | 0 | -0.042 | -0.026 | 32.302 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 16 | LEU | 0 | -0.041 | -0.005 | 33.953 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 17 | HIS | 0 | -0.018 | -0.012 | 34.397 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 18 | THR | 0 | -0.035 | -0.022 | 38.182 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 19 | GLN | 0 | -0.009 | 0.027 | 37.839 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 20 | VAL | 0 | -0.029 | -0.018 | 41.241 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 21 | VAL | 0 | -0.002 | 0.010 | 39.181 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 22 | ASP | -1 | -0.790 | -0.882 | 42.518 | -6.375 | -6.375 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 23 | MET | 0 | -0.072 | -0.039 | 42.913 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 24 | SER | 0 | -0.074 | -0.049 | 43.554 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 25 | MET | 0 | -0.018 | -0.014 | 41.207 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 26 | THR | 0 | -0.054 | -0.044 | 35.566 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 27 | TYR | 0 | 0.064 | 0.005 | 34.307 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 28 | GLY | 0 | -0.003 | -0.002 | 33.396 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 29 | GLN | 0 | -0.069 | -0.027 | 34.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 30 | GLN | 0 | -0.018 | 0.006 | 37.630 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 31 | PHE | 0 | 0.039 | 0.003 | 34.032 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 32 | GLY | 0 | 0.041 | 0.041 | 32.136 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 33 | PRO | 0 | -0.030 | -0.036 | 27.344 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 34 | THR | 0 | -0.002 | 0.001 | 29.329 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 35 | TYR | 0 | -0.057 | -0.034 | 24.467 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 36 | LEU | 0 | 0.000 | 0.017 | 28.339 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 37 | ASP | -1 | -0.874 | -0.931 | 27.338 | -10.197 | -10.197 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 38 | GLY | 0 | 0.061 | 0.028 | 23.825 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 39 | ALA | 0 | -0.065 | -0.022 | 23.973 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 40 | ASP | -1 | -0.809 | -0.877 | 25.160 | -10.204 | -10.204 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 41 | VAL | 0 | -0.005 | -0.010 | 27.038 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 42 | THR | 0 | 0.025 | -0.002 | 28.659 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 43 | LYS | 1 | 0.917 | 0.940 | 29.203 | 9.752 | 9.752 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 44 | ILE | 0 | -0.009 | 0.012 | 32.698 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 45 | LYS | 1 | 0.931 | 0.973 | 35.123 | 7.185 | 7.185 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 46 | PRO | 0 | 0.024 | 0.014 | 38.454 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 47 | HIS | 0 | -0.034 | -0.016 | 37.579 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 48 | ASN | 0 | 0.109 | 0.035 | 40.712 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 49 | SER | 0 | -0.004 | 0.001 | 39.622 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 50 | HIS | 0 | 0.042 | 0.028 | 35.638 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 51 | GLU | -1 | -0.822 | -0.901 | 39.054 | -6.913 | -6.913 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 52 | GLY | 0 | 0.002 | 0.004 | 40.909 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 53 | LYS | 1 | 0.851 | 0.932 | 35.478 | 8.022 | 8.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 54 | THR | 0 | 0.028 | -0.002 | 31.993 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 55 | PHE | 0 | -0.024 | -0.011 | 31.610 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 56 | TYR | 0 | 0.025 | -0.008 | 26.487 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 57 | VAL | 0 | -0.004 | -0.005 | 29.205 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 58 | LEU | 0 | -0.019 | -0.012 | 24.795 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 59 | PRO | 0 | 0.041 | 0.014 | 26.103 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 60 | ASN | 0 | -0.070 | -0.024 | 29.033 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 61 | ASP | -1 | -0.763 | -0.889 | 31.581 | -8.012 | -8.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 62 | ASP | -1 | -0.858 | -0.931 | 32.556 | -8.658 | -8.658 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 63 | THR | 0 | -0.017 | -0.012 | 33.347 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 64 | LEU | 0 | 0.006 | 0.008 | 30.775 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 65 | ARG | 1 | 0.826 | 0.903 | 28.553 | 8.599 | 8.599 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 66 | VAL | 0 | -0.002 | 0.009 | 28.350 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 67 | GLU | -1 | -0.781 | -0.877 | 29.667 | -9.027 | -9.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 68 | ALA | 0 | 0.007 | -0.005 | 25.434 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 69 | PHE | 0 | -0.049 | -0.023 | 23.686 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 70 | GLU | -1 | -0.875 | -0.925 | 25.323 | -9.612 | -9.612 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 71 | TYR | 0 | -0.006 | -0.016 | 25.035 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 72 | TYR | 0 | -0.045 | -0.052 | 20.786 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 73 | HIS | 0 | -0.044 | 0.010 | 20.554 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 74 | THR | 0 | 0.030 | 0.001 | 18.139 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 75 | THR | 0 | 0.058 | 0.026 | 20.751 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 76 | ASP | -1 | -0.785 | -0.834 | 17.118 | -14.050 | -14.050 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 77 | PRO | 0 | 0.053 | 0.038 | 20.167 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 78 | SER | 0 | -0.050 | -0.026 | 17.896 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 79 | PHE | 0 | 0.023 | 0.009 | 16.140 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 80 | LEU | 0 | 0.013 | 0.014 | 19.060 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 81 | GLY | 0 | 0.058 | 0.024 | 21.386 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 82 | ARG | 1 | 0.779 | 0.879 | 13.695 | 16.545 | 16.545 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 83 | TYR | 0 | 0.028 | -0.005 | 17.347 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 84 | MET | 0 | -0.038 | 0.003 | 18.740 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 85 | SER | 0 | -0.022 | -0.024 | 17.739 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 86 | ALA | 0 | 0.005 | 0.009 | 15.447 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 87 | LEU | 0 | 0.051 | 0.027 | 17.018 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 88 | ASN | 0 | -0.031 | -0.019 | 20.156 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 89 | HIS | 0 | -0.062 | -0.027 | 17.170 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 90 | THR | 0 | 0.019 | -0.006 | 16.202 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 91 | LYS | 1 | 0.869 | 0.929 | 18.838 | 11.369 | 11.369 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 92 | LYS | 1 | 0.832 | 0.913 | 21.682 | 12.967 | 12.967 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 93 | TRP | 0 | -0.059 | -0.038 | 13.225 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 94 | LYS | 1 | 0.845 | 0.926 | 20.565 | 13.116 | 13.116 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 95 | TYR | 0 | 0.052 | 0.000 | 17.838 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 96 | PRO | 0 | -0.001 | 0.020 | 19.784 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 97 | GLN | 0 | 0.006 | -0.018 | 21.263 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 98 | VAL | 0 | -0.013 | -0.016 | 19.557 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 99 | ASN | 0 | -0.006 | -0.004 | 20.984 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 100 | GLY | 0 | 0.014 | 0.005 | 22.734 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 101 | LEU | 0 | -0.036 | 0.001 | 18.217 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 102 | THR | 0 | 0.011 | 0.002 | 19.967 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 103 | SER | 0 | 0.014 | -0.005 | 16.410 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 104 | ILE | 0 | -0.010 | -0.017 | 13.841 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 105 | LYS | 1 | 0.906 | 0.969 | 15.911 | 13.022 | 13.022 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 106 | TRP | 0 | -0.018 | 0.000 | 10.939 | 0.962 | 0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 107 | ALA | 0 | 0.004 | -0.010 | 14.700 | 1.323 | 1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 108 | ASP | -1 | -0.846 | -0.908 | 13.658 | -18.270 | -18.270 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 109 | ASN | 0 | -0.003 | -0.006 | 8.736 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 110 | ASN | 0 | 0.052 | 0.032 | 9.165 | -3.364 | -3.364 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 111 | CYS | 0 | 0.006 | 0.025 | 7.845 | -1.179 | -1.179 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 112 | TYR | 0 | 0.002 | -0.010 | 5.335 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 113 | LEU | 0 | 0.034 | 0.020 | 7.008 | 1.055 | 1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 114 | ALA | 0 | 0.006 | 0.009 | 10.506 | 1.484 | 1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 115 | THR | 0 | -0.012 | -0.012 | 7.803 | 1.484 | 1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 116 | ALA | 0 | 0.015 | 0.020 | 9.528 | 1.056 | 1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 117 | LEU | 0 | 0.023 | 0.008 | 11.016 | 1.516 | 1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 118 | LEU | 0 | -0.008 | -0.006 | 13.480 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 119 | THR | 0 | -0.007 | -0.010 | 11.801 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 120 | LEU | 0 | 0.001 | -0.006 | 14.195 | 1.107 | 1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 121 | GLN | 0 | -0.096 | -0.036 | 16.619 | 1.788 | 1.788 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 122 | GLN | 0 | -0.031 | -0.004 | 16.252 | 1.439 | 1.439 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 123 | ILE | 0 | -0.056 | -0.008 | 15.123 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 124 | GLU | -1 | -0.907 | -0.953 | 19.118 | -12.100 | -12.100 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 125 | LEU | 0 | 0.001 | -0.009 | 17.500 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 126 | LYS | 1 | 0.950 | 0.977 | 21.510 | 12.000 | 12.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 127 | PHE | 0 | -0.008 | -0.005 | 16.819 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 128 | ASN | 0 | 0.036 | 0.007 | 21.514 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 129 | PRO | 0 | 0.069 | 0.032 | 19.651 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 130 | PRO | 0 | -0.008 | 0.013 | 22.955 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 131 | ALA | 0 | 0.031 | 0.032 | 21.821 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 132 | LEU | 0 | -0.017 | -0.025 | 17.100 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 133 | GLN | 0 | -0.042 | -0.018 | 21.109 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 134 | ASP | -1 | -0.779 | -0.848 | 24.299 | -10.934 | -10.934 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 135 | ALA | 0 | -0.034 | -0.021 | 21.421 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 136 | TYR | 0 | -0.016 | -0.011 | 19.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 137 | TYR | 0 | 0.017 | -0.006 | 22.288 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 138 | ARG | 1 | 0.850 | 0.917 | 25.428 | 11.485 | 11.485 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 139 | ALA | 0 | 0.003 | 0.008 | 20.206 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 140 | ARG | 1 | 0.842 | 0.933 | 22.363 | 12.863 | 12.863 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 141 | ALA | 0 | 0.019 | 0.014 | 23.645 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 142 | GLY | 0 | 0.015 | 0.013 | 23.944 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 143 | GLU | -1 | -0.896 | -0.936 | 24.075 | -11.197 | -11.197 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 144 | ALA | 0 | 0.051 | 0.026 | 19.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 145 | ALA | 0 | 0.005 | 0.018 | 19.699 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 146 | ASN | 0 | 0.036 | 0.027 | 19.637 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 147 | PHE | 0 | 0.034 | 0.026 | 16.893 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 148 | CYS | 0 | -0.023 | -0.018 | 15.587 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 149 | ALA | 0 | -0.032 | -0.002 | 14.830 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 150 | LEU | 0 | 0.030 | 0.018 | 15.849 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 151 | ILE | 0 | 0.002 | 0.010 | 11.314 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 152 | LEU | 0 | -0.031 | -0.014 | 10.051 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 153 | ALA | 0 | 0.031 | 0.030 | 11.578 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 154 | TYR | 0 | -0.024 | -0.056 | 13.401 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 155 | CYS | 0 | -0.088 | -0.034 | 7.730 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 156 | ASN | 0 | -0.052 | -0.003 | 8.247 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 157 | LYS | 1 | 0.858 | 0.939 | 4.029 | 30.117 | 30.332 | 0.000 | -0.030 | -0.184 | 0.000 |
157 | B | 158 | THR | 0 | -0.010 | 0.001 | 9.111 | 2.067 | 2.067 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 159 | VAL | 0 | 0.041 | 0.018 | 9.921 | -1.715 | -1.715 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 160 | GLY | 0 | -0.004 | 0.019 | 11.183 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 161 | GLU | -1 | -0.834 | -0.894 | 6.090 | -26.495 | -26.495 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 162 | LEU | 0 | 0.025 | 0.028 | 2.613 | -0.135 | 0.724 | 0.180 | -0.156 | -0.882 | -0.001 |
162 | B | 163 | GLY | 0 | 0.039 | 0.008 | 3.239 | 0.239 | 1.442 | 0.072 | -0.526 | -0.748 | -0.003 |
163 | B | 164 | ASP | -1 | -0.754 | -0.869 | 1.766 | -130.015 | -124.919 | 21.586 | -11.652 | -15.031 | -0.111 |
164 | B | 165 | VAL | 0 | -0.006 | 0.003 | 3.220 | 10.185 | 10.350 | 0.081 | 0.378 | -0.624 | 0.000 |
165 | B | 166 | ARG | 1 | 0.882 | 0.937 | 4.058 | 56.191 | 56.703 | -0.001 | -0.029 | -0.483 | 0.000 |
166 | B | 167 | GLU | -1 | -0.829 | -0.908 | 1.654 | -88.631 | -92.230 | 18.620 | -8.437 | -6.584 | -0.097 |
167 | B | 168 | THR | 0 | -0.028 | -0.034 | 5.675 | 6.084 | 6.084 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 169 | MET | 0 | -0.024 | -0.017 | 7.916 | 3.505 | 3.505 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 170 | SER | 0 | -0.016 | -0.009 | 8.775 | 3.021 | 3.021 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 171 | TYR | 0 | 0.045 | 0.022 | 6.153 | 2.807 | 2.807 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 172 | LEU | 0 | -0.011 | -0.009 | 10.834 | 1.924 | 1.924 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 173 | PHE | 0 | 0.002 | -0.024 | 13.175 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 174 | GLN | 0 | -0.051 | -0.021 | 12.752 | 1.979 | 1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 175 | HIS | 0 | -0.015 | 0.007 | 15.130 | 1.382 | 1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 176 | ALA | 0 | -0.013 | -0.011 | 17.969 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 177 | ASN | 0 | -0.032 | -0.008 | 19.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 178 | LEU | 0 | 0.019 | -0.009 | 18.159 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 179 | ASP | -1 | -0.828 | -0.900 | 22.235 | -12.903 | -12.903 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 180 | SER | 0 | -0.061 | -0.041 | 24.433 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 181 | CYS | 0 | -0.036 | 0.012 | 22.015 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 182 | LYS | 1 | 0.871 | 0.918 | 23.812 | 10.717 | 10.717 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 183 | ARG | 1 | 0.860 | 0.936 | 15.169 | 16.979 | 16.979 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 184 | VAL | 0 | -0.014 | -0.003 | 22.293 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 185 | LEU | 0 | -0.009 | -0.001 | 17.950 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 186 | ASN | 0 | 0.035 | -0.012 | 22.461 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 187 | VAL | 0 | -0.024 | -0.014 | 20.874 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 188 | VAL | 0 | 0.035 | 0.015 | 23.581 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 189 | CYS | 0 | -0.045 | -0.002 | 25.200 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 190 | LYS | 1 | 0.989 | 0.976 | 27.045 | 9.892 | 9.892 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 191 | THR | 0 | -0.005 | -0.002 | 29.490 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 192 | CYS | 0 | 0.031 | -0.002 | 27.289 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 193 | GLY | 0 | 0.057 | 0.055 | 30.024 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 194 | GLN | 0 | -0.001 | 0.001 | 28.266 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 195 | GLN | 0 | 0.037 | 0.023 | 25.045 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 196 | GLN | 0 | 0.014 | 0.017 | 25.295 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 197 | THR | 0 | -0.021 | -0.010 | 20.817 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 198 | THR | 0 | -0.026 | -0.021 | 23.696 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 199 | LEU | 0 | -0.031 | -0.004 | 17.541 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 200 | LYS | 1 | 0.903 | 0.937 | 21.630 | 12.295 | 12.295 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 201 | GLY | 0 | 0.065 | 0.051 | 20.840 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 202 | VAL | 0 | 0.046 | 0.018 | 14.191 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 203 | GLU | -1 | -0.822 | -0.885 | 15.554 | -16.516 | -16.516 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 204 | ALA | 0 | -0.052 | -0.020 | 16.502 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 205 | VAL | 0 | 0.031 | 0.016 | 15.706 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 206 | MET | 0 | -0.052 | 0.005 | 10.139 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 207 | TYR | 0 | 0.020 | 0.025 | 11.739 | 1.667 | 1.667 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 208 | MET | 0 | -0.024 | 0.005 | 3.042 | -1.255 | -0.606 | 0.109 | -0.141 | -0.617 | 0.000 |
208 | B | 209 | GLY | 0 | -0.027 | -0.029 | 8.356 | 1.578 | 1.578 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 210 | THR | 0 | -0.039 | -0.020 | 9.351 | 1.442 | 1.442 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 211 | LEU | 0 | 0.041 | 0.038 | 7.895 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 212 | SER | 0 | -0.023 | 0.007 | 11.939 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 213 | TYR | 0 | 0.000 | -0.047 | 15.761 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 214 | GLU | -1 | -0.808 | -0.909 | 18.013 | -11.944 | -11.944 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 215 | GLN | 0 | -0.019 | -0.020 | 17.417 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 216 | PHE | 0 | 0.003 | 0.002 | 16.609 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 217 | LYS | 1 | 0.856 | 0.938 | 18.638 | 13.142 | 13.142 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 218 | LYS | 1 | 0.845 | 0.925 | 22.213 | 12.561 | 12.561 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 219 | GLY | 0 | 0.020 | 0.008 | 21.200 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 220 | VAL | 0 | -0.064 | -0.020 | 15.863 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 221 | GLN | 0 | -0.015 | -0.016 | 17.541 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 222 | ILE | 0 | -0.007 | -0.004 | 14.905 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 223 | PRO | 0 | 0.015 | -0.003 | 15.833 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 224 | CYS | 0 | -0.042 | -0.004 | 18.758 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 225 | THR | 0 | 0.053 | 0.009 | 21.523 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 226 | CYS | 0 | -0.072 | -0.032 | 23.062 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 227 | GLY | 0 | 0.072 | 0.042 | 24.194 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 228 | LYS | 1 | 0.875 | 0.928 | 23.800 | 9.071 | 9.071 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 229 | GLN | 0 | 0.037 | 0.011 | 17.768 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 230 | ALA | 0 | -0.057 | -0.019 | 21.122 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 231 | THR | 0 | 0.016 | 0.015 | 20.777 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 232 | LYS | 1 | 0.930 | 0.979 | 14.976 | 16.993 | 16.993 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 233 | TYR | 0 | 0.010 | -0.010 | 20.186 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 234 | LEU | 0 | -0.024 | 0.004 | 20.152 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 235 | VAL | 0 | -0.007 | -0.014 | 22.236 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 236 | GLN | 0 | 0.029 | 0.001 | 24.771 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 237 | GLN | 0 | -0.022 | -0.014 | 20.161 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 238 | GLU | -1 | -0.796 | -0.850 | 23.968 | -10.445 | -10.445 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 239 | SER | 0 | 0.009 | -0.024 | 20.314 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 240 | PRO | 0 | 0.071 | 0.055 | 21.360 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 241 | PHE | 0 | -0.007 | 0.011 | 15.668 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 242 | VAL | 0 | -0.014 | 0.006 | 16.529 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 243 | MET | 0 | -0.031 | 0.007 | 7.783 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 244 | MET | 0 | -0.080 | -0.018 | 11.863 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 245 | SER | 0 | 0.036 | -0.010 | 6.509 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 246 | ALA | 0 | 0.002 | -0.007 | 6.530 | 2.450 | 2.450 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 247 | PRO | 0 | 0.018 | 0.019 | 2.671 | -5.902 | -3.517 | 0.604 | -0.808 | -2.181 | 0.008 |
247 | B | 248 | PRO | 0 | 0.003 | 0.020 | 2.635 | -1.519 | 2.038 | 3.299 | -1.285 | -5.571 | 0.016 |
248 | B | 249 | ALA | 0 | -0.011 | 0.006 | 5.345 | 1.429 | 1.575 | -0.001 | -0.009 | -0.136 | 0.000 |
249 | B | 250 | GLN | 0 | 0.017 | 0.014 | 8.478 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 251 | TYR | 0 | 0.012 | -0.003 | 11.435 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 252 | GLU | -1 | -0.878 | -0.948 | 13.198 | -13.811 | -13.811 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 253 | LEU | 0 | -0.033 | -0.003 | 12.439 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 254 | LYS | 1 | 0.833 | 0.900 | 16.499 | 13.299 | 13.299 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 255 | HIS | 0 | -0.008 | -0.023 | 20.259 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 256 | GLY | 0 | 0.003 | 0.012 | 21.883 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 257 | THR | 0 | -0.067 | -0.037 | 19.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 258 | PHE | 0 | -0.039 | -0.021 | 15.056 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 259 | THR | 0 | 0.026 | 0.033 | 17.105 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 260 | CYS | 0 | 0.003 | 0.008 | 13.344 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 261 | ALA | 0 | -0.015 | -0.002 | 10.844 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 262 | SER | 0 | 0.023 | 0.015 | 6.124 | 1.904 | 1.904 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 263 | GLU | -1 | -0.763 | -0.856 | 7.299 | -24.904 | -24.904 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 264 | TYR | 0 | -0.018 | -0.029 | 2.386 | -16.439 | -11.452 | 7.844 | -2.938 | -9.893 | -0.035 |
264 | B | 265 | THR | 0 | 0.015 | 0.009 | 5.082 | 1.799 | 1.896 | -0.001 | -0.002 | -0.094 | 0.000 |
265 | B | 266 | GLY | 0 | 0.063 | 0.028 | 4.925 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 267 | ASN | 0 | -0.026 | -0.011 | 2.331 | -4.219 | -2.636 | 0.992 | -1.155 | -1.420 | -0.006 |
267 | B | 268 | TYR | 0 | 0.011 | 0.005 | 2.589 | -21.283 | -11.628 | 7.299 | -3.272 | -13.683 | 0.006 |
268 | B | 269 | GLN | 0 | 0.025 | 0.008 | 3.170 | -8.269 | -6.492 | 0.140 | -0.571 | -1.345 | -0.005 |
269 | B | 270 | CYS | 0 | -0.021 | -0.007 | 5.320 | 2.462 | 2.462 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 271 | GLY | 0 | 0.024 | 0.022 | 5.084 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 272 | HIS | 0 | -0.059 | -0.037 | 5.868 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 273 | TYR | 0 | 0.020 | -0.021 | 2.312 | -9.852 | -8.732 | 3.890 | -1.206 | -3.803 | -0.015 |
273 | B | 274 | LYS | 1 | 0.810 | 0.902 | 6.893 | 24.473 | 24.473 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 275 | HIS | 0 | 0.041 | 0.018 | 9.055 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 276 | ILE | 0 | 0.016 | 0.007 | 11.419 | 1.398 | 1.398 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 277 | THR | 0 | -0.016 | -0.030 | 14.040 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 278 | SER | 0 | 0.018 | 0.008 | 17.024 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 279 | LYS | 1 | 0.898 | 0.957 | 20.091 | 14.077 | 14.077 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 280 | GLU | -1 | -0.704 | -0.827 | 23.366 | -11.465 | -11.465 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 281 | THR | 0 | -0.025 | -0.007 | 23.474 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 282 | LEU | 0 | -0.035 | 0.014 | 18.168 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 283 | TYR | 0 | -0.027 | -0.040 | 19.246 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 284 | CYS | 0 | -0.002 | 0.007 | 14.267 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 285 | ILE | 0 | 0.006 | 0.018 | 15.011 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 286 | ASP | -1 | -0.786 | -0.881 | 13.385 | -22.908 | -22.908 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 287 | GLY | 0 | 0.089 | 0.053 | 14.269 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 288 | ALA | 0 | -0.029 | -0.021 | 15.532 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 289 | LEU | 0 | -0.039 | 0.003 | 17.566 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 290 | LEU | 0 | -0.010 | 0.000 | 18.047 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 291 | THR | 0 | 0.011 | 0.009 | 18.044 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 292 | LYS | 1 | 0.878 | 0.945 | 19.929 | 10.971 | 10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 293 | SER | 0 | -0.006 | -0.005 | 19.899 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 294 | SER | 0 | 0.059 | 0.026 | 22.189 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 295 | GLU | -1 | -0.774 | -0.848 | 20.798 | -12.819 | -12.819 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 296 | TYR | 0 | -0.031 | -0.025 | 12.572 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 297 | LYS | 1 | 0.888 | 0.954 | 15.413 | 15.054 | 15.054 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 298 | GLY | 0 | 0.024 | 0.014 | 12.072 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 299 | PRO | 0 | -0.007 | 0.001 | 6.990 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 300 | ILE | 0 | 0.020 | 0.014 | 7.269 | -2.541 | -2.541 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 301 | THR | 0 | -0.035 | -0.020 | 2.856 | -5.008 | -3.812 | 0.333 | -0.378 | -1.151 | -0.003 |
301 | B | 302 | ASP | -1 | -0.675 | -0.798 | 5.202 | -44.269 | -44.156 | -0.001 | -0.002 | -0.110 | 0.000 |
302 | B | 303 | VAL | 0 | -0.020 | -0.003 | 7.830 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 304 | PHE | 0 | 0.023 | -0.002 | 9.907 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 305 | TYR | 0 | 0.016 | -0.025 | 14.181 | 1.185 | 1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 306 | LYS | 1 | 0.872 | 0.941 | 17.768 | 12.557 | 12.557 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 307 | GLU | -1 | -0.773 | -0.830 | 21.041 | -12.595 | -12.595 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 308 | ASN | 0 | -0.032 | -0.034 | 23.016 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 309 | SER | 0 | -0.019 | -0.038 | 26.264 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 310 | TYR | 0 | -0.010 | 0.008 | 24.701 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 311 | THR | 0 | -0.002 | -0.014 | 27.286 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 312 | THR | 0 | 0.001 | 0.015 | 26.879 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 313 | THR | 0 | 0.004 | -0.004 | 28.605 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 314 | ILE | 0 | -0.034 | -0.019 | 26.508 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 315 | LYS | 0 | 0.030 | 0.045 | 30.653 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 601 | HOH | 0 | -0.040 | -0.046 | 22.175 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 602 | HOH | 0 | -0.051 | -0.062 | 18.744 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 603 | HOH | 0 | -0.011 | 0.007 | 25.308 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 604 | HOH | 0 | -0.038 | -0.031 | 28.114 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 605 | HOH | 0 | -0.022 | -0.007 | 23.935 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 606 | HOH | 0 | -0.028 | -0.027 | 3.083 | -4.490 | -3.979 | 0.050 | -0.229 | -0.331 | -0.001 |
321 | B | 607 | HOH | 0 | -0.010 | -0.012 | 18.383 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 608 | HOH | 0 | -0.028 | -0.029 | 18.227 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 609 | HOH | 0 | 0.029 | 0.008 | 17.717 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 610 | HOH | 0 | -0.001 | -0.010 | 9.322 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 611 | HOH | 0 | -0.003 | 0.009 | 16.123 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 612 | HOH | 0 | -0.006 | -0.009 | 20.586 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 613 | HOH | 0 | -0.032 | -0.027 | 36.445 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 614 | HOH | 0 | -0.029 | -0.026 | 25.219 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 615 | HOH | 0 | -0.017 | -0.018 | 12.997 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 616 | HOH | 0 | -0.022 | -0.022 | 4.263 | 0.069 | 0.120 | 0.000 | -0.007 | -0.044 | 0.000 |
331 | B | 617 | HOH | 0 | 0.002 | 0.001 | 29.957 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 618 | HOH | 0 | -0.008 | -0.013 | 25.415 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 619 | HOH | 0 | -0.022 | -0.031 | 18.819 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 620 | HOH | 0 | 0.010 | 0.006 | 25.010 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 621 | HOH | 0 | -0.005 | -0.010 | 8.138 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 622 | HOH | 0 | -0.050 | -0.034 | 24.332 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 623 | HOH | 0 | -0.046 | -0.035 | 29.536 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 624 | HOH | 0 | -0.001 | -0.011 | 29.926 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 625 | HOH | 0 | -0.043 | -0.026 | 10.638 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 626 | HOH | 0 | -0.040 | -0.040 | 22.740 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 627 | HOH | 0 | -0.013 | -0.022 | 22.603 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 628 | HOH | 0 | -0.004 | -0.008 | 7.371 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 629 | HOH | 0 | -0.003 | -0.007 | 22.728 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 630 | HOH | 0 | -0.001 | -0.014 | 40.758 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 631 | HOH | 0 | -0.040 | -0.031 | 19.405 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 632 | HOH | 0 | 0.015 | 0.013 | 23.416 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 633 | HOH | 0 | -0.032 | -0.032 | 7.918 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 634 | HOH | 0 | 0.024 | 0.015 | 16.786 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 635 | HOH | 0 | 0.016 | -0.003 | 22.406 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 636 | HOH | 0 | -0.021 | -0.026 | 12.352 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 637 | HOH | 0 | -0.022 | -0.011 | 24.037 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 638 | HOH | 0 | -0.025 | -0.036 | 3.574 | -3.447 | -3.162 | 0.007 | -0.105 | -0.187 | 0.000 |
353 | B | 639 | HOH | 0 | -0.011 | -0.020 | 10.253 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 640 | HOH | 0 | 0.008 | 0.010 | 10.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 641 | HOH | 0 | 0.008 | -0.015 | 21.497 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 642 | HOH | 0 | 0.023 | 0.019 | 25.330 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 643 | HOH | 0 | 0.010 | -0.007 | 16.810 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 644 | HOH | 0 | -0.022 | -0.023 | 8.520 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 645 | HOH | 0 | -0.032 | -0.034 | 42.189 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 646 | HOH | 0 | -0.043 | -0.047 | 19.927 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 647 | HOH | 0 | -0.011 | -0.017 | 12.796 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 648 | HOH | 0 | -0.036 | -0.027 | 19.632 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 649 | HOH | 0 | -0.004 | -0.011 | 11.104 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 650 | HOH | 0 | -0.025 | -0.018 | 16.706 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 651 | HOH | 0 | -0.032 | -0.038 | 23.875 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 652 | HOH | 0 | 0.005 | 0.002 | 12.461 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 653 | HOH | 0 | -0.042 | -0.037 | 11.566 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 654 | HOH | 0 | 0.041 | 0.022 | 8.361 | -1.275 | -1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 655 | HOH | 0 | 0.000 | -0.007 | 27.511 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 656 | HOH | 0 | 0.033 | 0.025 | 14.588 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 657 | HOH | 0 | -0.033 | -0.028 | 22.997 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 658 | HOH | 0 | 0.011 | 0.011 | 25.563 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 659 | HOH | 0 | -0.033 | -0.028 | 21.084 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 660 | HOH | 0 | 0.030 | 0.017 | 24.483 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 661 | HOH | 0 | 0.022 | 0.014 | 15.214 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 662 | HOH | 0 | 0.000 | 0.004 | 33.243 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 663 | HOH | 0 | -0.001 | -0.015 | 11.832 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 664 | HOH | 0 | 0.012 | 0.011 | 15.467 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 665 | HOH | 0 | -0.004 | -0.005 | 8.658 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 666 | HOH | 0 | -0.009 | -0.015 | 25.354 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 667 | HOH | 0 | -0.019 | -0.021 | 26.765 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 668 | HOH | 0 | -0.032 | -0.034 | 30.642 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 669 | HOH | 0 | -0.035 | -0.023 | 12.286 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 670 | HOH | 0 | 0.024 | 0.024 | 13.703 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 671 | HOH | 0 | -0.026 | -0.023 | 17.115 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 672 | HOH | 0 | 0.012 | 0.005 | 9.659 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 673 | HOH | 0 | -0.016 | -0.018 | 30.030 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |