FMODB ID: 37QZL
Calculation Name: 3D9H-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3D9H
Chain ID: A
UniProt ID: Q96DX5
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 235 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2574781.614715 |
---|---|
FMO2-HF: Nuclear repulsion | 2484947.562724 |
FMO2-HF: Total energy | -89834.051991 |
FMO2-MP2: Total energy | -90092.678495 |
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:19:PHE)
Summations of interaction energy for
fragment #1(A:19:PHE)
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. |
-11.362 | -4.768 | 17.595 | -5.403 | -18.783 | -0.011 |
Interaction energy analysis for fragmet #1(A:19:PHE)
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 | A | 21 | GLY | 0 | -0.027 | -0.032 | 2.163 | -1.945 | 0.255 | 4.213 | -2.891 | -3.521 | 0.007 |
4 | A | 22 | ILE | 0 | -0.007 | 0.005 | 3.020 | 2.151 | 0.418 | 0.725 | 3.004 | -1.996 | -0.003 |
5 | A | 23 | ARG | 1 | 0.806 | 0.891 | 2.338 | -4.043 | -2.396 | 3.316 | -1.432 | -3.531 | -0.010 |
6 | A | 24 | LEU | 0 | -0.006 | 0.015 | 4.034 | 0.368 | 0.519 | 0.002 | -0.049 | -0.103 | 0.000 |
7 | A | 25 | LEU | 0 | -0.026 | -0.025 | 6.141 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | SER | 0 | 0.049 | 0.009 | 9.355 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | ASN | 0 | 0.008 | 0.000 | 12.776 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | PRO | 0 | 0.016 | -0.002 | 15.401 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | LEU | 0 | -0.045 | -0.011 | 18.505 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | MET | 0 | -0.058 | -0.033 | 19.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | GLY | 0 | 0.040 | 0.021 | 18.790 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | ASP | -1 | -0.901 | -0.944 | 18.826 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | ALA | 0 | -0.078 | -0.034 | 15.876 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | VAL | 0 | 0.005 | 0.010 | 13.374 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | SER | 0 | -0.052 | -0.027 | 11.102 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | ASP | -1 | -0.852 | -0.927 | 10.405 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | TRP | 0 | 0.018 | -0.017 | 12.243 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | SER | 0 | -0.013 | -0.043 | 10.337 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | PRO | 0 | 0.037 | 0.004 | 12.470 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | MET | 0 | -0.003 | 0.008 | 9.947 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | HIS | 0 | -0.012 | 0.012 | 8.012 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | GLU | -1 | -0.808 | -0.871 | 13.024 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | ALA | 0 | -0.016 | -0.025 | 15.702 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | ALA | 0 | -0.056 | -0.031 | 13.513 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | ILE | 0 | 0.045 | 0.022 | 15.628 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | HIS | 0 | -0.057 | -0.019 | 18.035 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | GLY | 0 | 0.012 | -0.001 | 19.493 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | HIS | 0 | -0.034 | -0.013 | 19.552 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 49 | GLN | 0 | 0.100 | 0.026 | 18.259 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 50 | LEU | 0 | -0.039 | -0.026 | 18.923 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 51 | SER | 0 | 0.016 | 0.007 | 19.103 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 52 | LEU | 0 | 0.055 | 0.031 | 13.265 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 53 | ARG | 1 | 0.879 | 0.937 | 15.574 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 54 | ASN | 0 | -0.014 | 0.004 | 17.954 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 55 | LEU | 0 | 0.041 | 0.036 | 14.011 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 56 | ILE | 0 | 0.035 | 0.005 | 12.173 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 57 | SER | 0 | -0.131 | -0.073 | 14.287 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 58 | GLN | 0 | -0.016 | -0.016 | 16.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 59 | GLY | 0 | 0.008 | 0.016 | 14.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 60 | TRP | 0 | -0.062 | -0.017 | 10.950 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 61 | ALA | 0 | 0.024 | 0.002 | 6.625 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 62 | VAL | 0 | 0.027 | 0.006 | 7.423 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 63 | ASN | 0 | -0.030 | -0.004 | 2.544 | 0.027 | 0.666 | 0.235 | -0.140 | -0.735 | 0.001 |
46 | A | 64 | ILE | 0 | 0.008 | 0.012 | 3.081 | -2.725 | -1.355 | 0.127 | -0.766 | -0.731 | -0.008 |
47 | A | 65 | ILE | 0 | -0.040 | -0.024 | 2.280 | -0.946 | -0.254 | 4.025 | -0.821 | -3.895 | 0.007 |
48 | A | 66 | THR | 0 | -0.013 | -0.006 | 4.780 | -0.463 | -0.406 | -0.001 | -0.001 | -0.054 | 0.000 |
49 | A | 67 | ALA | 0 | 0.059 | 0.030 | 6.620 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 68 | ASP | -1 | -0.821 | -0.900 | 8.274 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 69 | HIS | 0 | -0.034 | -0.020 | 5.132 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 70 | VAL | 0 | 0.059 | 0.053 | 7.115 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 71 | SER | 0 | 0.019 | -0.005 | 6.438 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 72 | PRO | 0 | 0.047 | 0.007 | 7.386 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 73 | LEU | 0 | 0.013 | 0.010 | 9.145 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 74 | HIS | 0 | 0.027 | 0.037 | 8.566 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 75 | GLU | -1 | -0.808 | -0.914 | 12.164 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 76 | ALA | 0 | -0.053 | -0.027 | 13.726 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 77 | CYS | 0 | -0.081 | -0.033 | 14.221 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 78 | LEU | 0 | 0.003 | 0.017 | 16.339 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 79 | GLY | 0 | 0.018 | 0.011 | 18.227 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 80 | GLY | 0 | 0.003 | -0.003 | 19.744 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 81 | HIS | 0 | 0.019 | 0.017 | 18.520 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 82 | LEU | 0 | 0.033 | 0.003 | 18.750 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 83 | SER | 0 | -0.035 | -0.031 | 19.371 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 84 | CYS | 0 | -0.038 | 0.008 | 15.850 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 85 | VAL | 0 | 0.070 | 0.034 | 14.720 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 86 | LYS | 1 | 0.964 | 0.983 | 14.907 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 87 | ILE | 0 | -0.063 | -0.020 | 15.272 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | LEU | 0 | 0.034 | 0.018 | 10.181 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | LEU | 0 | 0.023 | 0.009 | 11.383 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | LYS | 1 | 0.866 | 0.942 | 12.796 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | HIS | 0 | -0.066 | -0.044 | 11.892 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | GLY | 0 | 0.042 | 0.025 | 9.181 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | ALA | 0 | -0.034 | -0.001 | 7.352 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | GLN | 0 | -0.006 | -0.024 | 2.130 | -4.705 | -3.134 | 4.953 | -2.307 | -4.217 | -0.005 |
77 | A | 95 | VAL | 0 | 0.015 | 0.001 | 6.760 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | ASN | 0 | -0.028 | -0.002 | 8.759 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | GLY | 0 | 0.019 | 0.020 | 6.644 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | VAL | 0 | -0.027 | -0.023 | 7.291 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | THR | 0 | -0.048 | -0.038 | 8.402 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | ALA | 0 | 0.037 | 0.005 | 10.820 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | ASP | -1 | -0.864 | -0.906 | 12.037 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | TRP | 0 | -0.021 | -0.022 | 12.339 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | HIS | 0 | -0.022 | 0.006 | 13.723 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | THR | 0 | 0.055 | 0.023 | 11.883 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | PRO | 0 | 0.015 | -0.004 | 10.780 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | LEU | 0 | 0.044 | 0.017 | 13.688 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | PHE | 0 | 0.008 | 0.011 | 16.078 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | ASN | 0 | 0.044 | -0.009 | 14.935 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | ALA | 0 | -0.004 | 0.003 | 17.724 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | CYS | 0 | -0.060 | -0.018 | 19.596 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | VAL | 0 | -0.029 | -0.009 | 20.297 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | SER | 0 | -0.008 | -0.015 | 20.541 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | GLY | 0 | 0.010 | 0.010 | 23.001 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | SER | 0 | 0.044 | 0.032 | 21.832 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | TRP | 0 | 0.055 | -0.002 | 22.740 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | ASP | -1 | -0.896 | -0.940 | 23.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | CYS | 0 | -0.071 | -0.036 | 18.758 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | VAL | 0 | 0.005 | 0.003 | 19.133 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | ASN | 0 | 0.033 | 0.025 | 20.340 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | LEU | 0 | -0.021 | -0.004 | 17.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | LEU | 0 | 0.007 | -0.004 | 13.914 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | LEU | 0 | -0.011 | 0.005 | 16.554 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | GLN | 0 | -0.044 | -0.021 | 18.997 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | HIS | 0 | -0.107 | -0.053 | 14.392 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | GLY | 0 | 0.024 | 0.014 | 14.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ALA | 0 | -0.039 | -0.016 | 13.711 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | SER | 0 | -0.012 | -0.025 | 13.100 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | VAL | 0 | -0.016 | -0.014 | 15.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | GLN | 0 | 0.030 | 0.038 | 18.373 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | PRO | 0 | -0.001 | 0.000 | 13.768 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | GLU | -1 | -0.935 | -0.964 | 12.320 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | SER | 0 | 0.002 | 0.015 | 14.725 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | ASP | -1 | -0.775 | -0.903 | 16.407 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | LEU | 0 | -0.080 | -0.037 | 17.566 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | ALA | 0 | 0.011 | 0.016 | 16.178 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | SER | 0 | 0.001 | -0.006 | 17.981 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | PRO | 0 | 0.013 | -0.010 | 18.059 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | ILE | 0 | 0.033 | 0.010 | 20.873 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | HIS | 1 | 0.780 | 0.878 | 23.953 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | GLU | -1 | -0.730 | -0.837 | 22.422 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | ALA | 0 | -0.006 | -0.008 | 24.607 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | ALA | 0 | 0.007 | -0.002 | 26.190 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ARG | 1 | 0.870 | 0.932 | 25.482 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | ARG | 1 | 0.813 | 0.901 | 24.601 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | GLY | 0 | 0.021 | 0.021 | 29.891 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | HIS | 0 | -0.070 | -0.019 | 25.737 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | VAL | 0 | 0.027 | -0.022 | 28.605 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | GLU | -1 | -0.851 | -0.898 | 29.118 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | CYS | 0 | -0.025 | 0.014 | 24.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | VAL | 0 | -0.011 | -0.005 | 25.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | ASN | 0 | -0.016 | -0.022 | 27.486 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | SER | 0 | -0.014 | -0.022 | 24.400 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | LEU | 0 | -0.007 | -0.011 | 20.843 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | ILE | 0 | -0.001 | 0.005 | 24.178 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | ALA | 0 | -0.034 | -0.013 | 26.980 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | TYR | 0 | -0.031 | -0.016 | 21.784 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | GLY | 0 | 0.001 | 0.004 | 23.263 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | GLY | 0 | -0.037 | -0.019 | 23.971 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | ASN | 0 | -0.006 | -0.014 | 24.842 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | ILE | 0 | 0.043 | 0.022 | 27.191 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ASP | -1 | -0.837 | -0.917 | 29.669 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | HIS | 0 | -0.112 | -0.076 | 22.809 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | LYS | 1 | 0.878 | 0.933 | 27.868 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | ILE | 0 | -0.014 | 0.014 | 22.998 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | SER | 0 | 0.022 | -0.009 | 26.508 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | HIS | 0 | -0.011 | -0.011 | 27.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | LEU | 0 | 0.003 | 0.015 | 24.668 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | GLY | 0 | 0.055 | 0.021 | 28.627 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | THR | 0 | 0.008 | 0.014 | 28.835 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | PRO | 0 | -0.011 | -0.013 | 27.399 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | LEU | 0 | 0.056 | 0.041 | 29.808 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | TYR | 0 | -0.027 | -0.020 | 32.785 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | LEU | 0 | -0.015 | 0.003 | 27.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | ALA | 0 | 0.016 | 0.013 | 31.839 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | CYS | 0 | -0.055 | -0.029 | 33.768 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | GLU | -1 | -0.839 | -0.916 | 31.980 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ASN | 0 | -0.117 | -0.073 | 31.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | GLN | 0 | 0.001 | -0.006 | 34.688 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | GLN | 0 | 0.031 | 0.038 | 32.862 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ARG | 1 | 0.810 | 0.859 | 36.478 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | ALA | 0 | -0.005 | -0.008 | 37.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | CYS | 0 | 0.005 | 0.012 | 32.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | VAL | 0 | 0.002 | 0.007 | 35.313 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LYS | 1 | 0.834 | 0.904 | 37.272 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | LYS | 1 | 0.914 | 0.961 | 33.772 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | LEU | 0 | -0.022 | -0.005 | 31.086 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | LEU | 0 | 0.015 | 0.014 | 35.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | GLU | -1 | -0.825 | -0.903 | 38.523 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | SER | 0 | -0.107 | -0.069 | 34.019 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | GLY | 0 | -0.026 | -0.010 | 35.443 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ALA | 0 | -0.027 | -0.003 | 34.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | ASP | -1 | -0.798 | -0.896 | 35.798 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | VAL | 0 | -0.005 | -0.007 | 37.218 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | ASN | 0 | -0.018 | -0.013 | 39.645 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | GLN | 0 | -0.046 | -0.026 | 34.309 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | GLY | 0 | 0.019 | 0.007 | 35.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | LYS | 1 | 0.808 | 0.899 | 31.121 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | GLY | 0 | -0.015 | -0.006 | 33.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLN | 0 | -0.022 | -0.019 | 34.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | ASP | -1 | -0.767 | -0.838 | 37.458 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | SER | 0 | 0.062 | 0.006 | 37.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | PRO | 0 | 0.018 | -0.016 | 36.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | LEU | 0 | 0.028 | 0.020 | 38.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | HIS | 0 | 0.002 | 0.018 | 41.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | ALA | 0 | -0.015 | -0.004 | 38.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | VAL | 0 | 0.016 | 0.010 | 40.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | VAL | 0 | -0.021 | -0.001 | 42.264 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | ARG | 1 | 0.799 | 0.893 | 40.518 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | THR | 0 | -0.058 | -0.035 | 40.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | ALA | 0 | -0.002 | -0.004 | 43.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | SER | 0 | 0.001 | 0.013 | 43.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | GLU | -1 | -0.817 | -0.938 | 45.270 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | GLU | -1 | -0.787 | -0.854 | 45.266 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | LEU | 0 | -0.019 | -0.008 | 39.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | ALA | 0 | 0.033 | 0.013 | 43.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | CYS | 0 | -0.018 | -0.005 | 45.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | LEU | 0 | -0.043 | -0.014 | 41.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | LEU | 0 | 0.010 | -0.005 | 39.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | MET | 0 | -0.001 | -0.008 | 43.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | ASP | -1 | -0.857 | -0.909 | 47.266 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | PHE | 0 | -0.058 | -0.031 | 42.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | GLY | 0 | -0.022 | -0.005 | 44.466 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | ALA | 0 | -0.064 | -0.032 | 43.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ASP | -1 | -0.820 | -0.916 | 44.729 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | THR | 0 | -0.001 | 0.001 | 46.265 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | GLN | 0 | -0.057 | -0.041 | 48.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | ALA | 0 | 0.025 | 0.022 | 43.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | LYS | 1 | 0.792 | 0.879 | 45.634 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | ASN | 0 | -0.002 | -0.011 | 41.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | ALA | 0 | 0.011 | 0.004 | 39.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLU | -1 | -0.860 | -0.925 | 42.079 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | GLY | 0 | 0.008 | 0.013 | 45.186 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | LYS | 1 | 0.828 | 0.918 | 46.334 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | ARG | 1 | 0.795 | 0.862 | 46.408 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | PRO | 0 | -0.001 | 0.000 | 45.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | VAL | 0 | 0.048 | 0.026 | 47.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | GLU | -1 | -0.870 | -0.921 | 50.012 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | LEU | 0 | -0.053 | -0.026 | 44.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | VAL | 0 | 0.010 | 0.017 | 48.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | PRO | 0 | -0.005 | -0.010 | 51.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | PRO | 0 | 0.004 | 0.013 | 54.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLU | -1 | -0.899 | -0.959 | 57.347 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | SER | 0 | -0.076 | -0.031 | 53.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | PRO | 0 | 0.049 | 0.008 | 54.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | LEU | 0 | 0.011 | 0.001 | 48.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | ALA | 0 | -0.016 | 0.009 | 52.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | GLN | 0 | -0.052 | -0.029 | 55.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LEU | 0 | 0.024 | 0.018 | 51.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | PHE | 0 | -0.006 | -0.023 | 48.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | LEU | 0 | -0.023 | -0.021 | 54.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | GLU | -1 | -0.927 | -0.949 | 57.663 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | ARG | 1 | 0.771 | 0.877 | 51.149 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | GLU | -1 | -0.850 | -0.869 | 54.962 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |