![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N29VQ
Calculation Name: 4G9Q-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4G9Q
Chain ID: A
UniProt ID: Q930A6
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 | 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 | 238 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2845998.023393 |
---|---|
FMO2-HF: Nuclear repulsion | 2755886.104057 |
FMO2-HF: Total energy | -90111.919336 |
FMO2-MP2: Total energy | -90380.565412 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039887/ligand_interaction/ligand_F039887.png)
Ligand Interaction
![ligand interaction](./Kdata/F039887/ligand_interaction/ligand_interaction_F039887.png)
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:10:GLN)
Summations of interaction energy for
fragment #1(A:10:GLN)
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. |
-16.632 | -8.646 | 5.361 | -4.335 | -9.011 | -0.013 |
Interaction energy analysis for fragmet #1(A:10:GLN)
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 | 12 | PRO | 0 | -0.005 | 0.003 | 3.813 | 1.631 | 3.084 | -0.016 | -0.571 | -0.866 | 0.002 |
4 | A | 13 | ASN | 0 | 0.068 | 0.039 | 6.408 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 14 | VAL | 0 | 0.022 | 0.003 | 5.572 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | GLU | -1 | -0.925 | -0.976 | 8.268 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | GLY | 0 | -0.002 | 0.022 | 11.604 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | ARG | 1 | 0.684 | 0.825 | 6.913 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | ARG | 1 | 0.894 | 0.951 | 12.544 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | PHE | 0 | 0.011 | 0.008 | 14.113 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | SER | 0 | 0.093 | 0.037 | 11.680 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | PRO | 0 | 0.037 | 0.003 | 7.628 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | ASP | -1 | -0.852 | -0.916 | 10.118 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | GLN | 0 | 0.028 | 0.016 | 13.469 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | VAL | 0 | 0.003 | 0.028 | 11.438 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | ARG | 1 | 0.881 | 0.918 | 8.645 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | SER | 0 | -0.080 | -0.032 | 14.155 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | VAL | 0 | -0.007 | 0.002 | 16.811 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | ALA | 0 | 0.004 | -0.011 | 15.860 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | PRO | 0 | 0.041 | 0.018 | 13.094 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | ALA | 0 | 0.002 | -0.003 | 11.941 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | LEU | 0 | 0.031 | 0.022 | 11.651 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | GLU | -1 | -0.732 | -0.855 | 7.025 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | GLN | 0 | 0.015 | 0.005 | 7.441 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | TYR | 0 | -0.020 | -0.020 | 6.647 | 1.229 | 1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | THR | 0 | -0.013 | -0.003 | 6.557 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | GLN | 0 | -0.002 | -0.019 | 2.225 | -7.201 | -5.729 | 2.196 | -1.545 | -2.123 | -0.024 |
28 | A | 37 | GLN | 0 | 0.026 | 0.001 | 2.643 | -1.666 | 1.627 | 1.500 | -1.819 | -2.974 | -0.001 |
29 | A | 38 | ARG | 1 | 0.931 | 0.976 | 3.707 | -3.626 | -3.580 | 0.000 | 0.151 | -0.197 | 0.001 |
30 | A | 39 | LEU | 0 | -0.008 | 0.016 | 6.720 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | TYR | 0 | 0.028 | -0.032 | 3.364 | -1.039 | -0.628 | 0.024 | -0.084 | -0.351 | 0.000 |
32 | A | 41 | GLY | 0 | 0.000 | 0.006 | 2.793 | -3.880 | -2.353 | 1.619 | -1.407 | -1.738 | 0.010 |
33 | A | 42 | ASP | -1 | -0.968 | -0.971 | 3.432 | -3.194 | -3.543 | 0.039 | 0.945 | -0.635 | -0.001 |
34 | A | 43 | VAL | 0 | -0.006 | -0.013 | 6.169 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | TRP | 0 | -0.090 | -0.073 | 6.481 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | GLN | 0 | -0.072 | -0.019 | 4.702 | -0.369 | -0.236 | -0.001 | -0.005 | -0.127 | 0.000 |
37 | A | 46 | ARG | 1 | 0.839 | 0.912 | 8.082 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | PRO | 0 | 0.014 | -0.001 | 11.008 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | GLY | 0 | -0.008 | 0.012 | 13.454 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | LEU | 0 | 0.013 | 0.012 | 15.270 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | ASN | 0 | 0.035 | 0.032 | 14.053 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ARG | 1 | 0.990 | 0.962 | 9.036 | 1.436 | 1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ARG | 1 | 0.822 | 0.894 | 12.881 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | ASP | -1 | -0.763 | -0.878 | 16.301 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | ARG | 1 | 0.836 | 0.917 | 11.568 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | SER | 0 | 0.001 | 0.028 | 13.921 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | LEU | 0 | 0.015 | 0.020 | 15.404 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | VAL | 0 | 0.011 | 0.007 | 17.037 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | THR | 0 | -0.031 | -0.029 | 13.873 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | ILE | 0 | 0.014 | 0.006 | 16.684 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | ALA | 0 | 0.015 | 0.008 | 19.280 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | ALA | 0 | 0.015 | 0.009 | 18.739 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | LEU | 0 | -0.036 | -0.020 | 16.380 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | ILE | 0 | -0.019 | 0.000 | 20.592 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | ALA | 0 | 0.010 | 0.003 | 24.029 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | ARG | 1 | 0.850 | 0.920 | 20.979 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | GLY | 0 | -0.074 | -0.025 | 24.419 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | GLU | -1 | -0.906 | -0.957 | 19.111 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | ALA | 0 | 0.034 | 0.004 | 20.511 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | PRO | 0 | 0.029 | 0.009 | 20.356 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | ALA | 0 | 0.012 | 0.012 | 16.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | LEU | 0 | 0.025 | 0.002 | 16.460 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | THR | 0 | -0.010 | 0.024 | 18.265 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | TYR | 0 | -0.056 | -0.036 | 8.371 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | TYR | 0 | 0.029 | 0.021 | 11.273 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | ALA | 0 | -0.004 | -0.001 | 15.188 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | ASP | -1 | -0.855 | -0.929 | 14.584 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | GLN | 0 | 0.030 | 0.001 | 9.659 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | ALA | 0 | -0.038 | -0.021 | 13.502 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | LEU | 0 | -0.011 | -0.002 | 16.212 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | GLU | -1 | -0.916 | -0.947 | 12.102 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | ASN | 0 | -0.101 | -0.064 | 11.328 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | GLY | 0 | -0.005 | 0.004 | 14.857 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | VAL | 0 | -0.070 | -0.024 | 17.797 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | LYS | 1 | 0.988 | 0.986 | 20.201 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PRO | 0 | 0.054 | 0.015 | 23.255 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | SER | 0 | 0.057 | 0.029 | 24.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | GLU | -1 | -0.828 | -0.905 | 23.474 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | ILE | 0 | -0.003 | 0.007 | 20.266 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | SER | 0 | 0.012 | 0.001 | 24.164 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | GLU | -1 | -0.754 | -0.853 | 27.787 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | THR | 0 | -0.044 | -0.031 | 23.417 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | ILE | 0 | -0.022 | -0.013 | 25.140 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | THR | 0 | 0.012 | 0.011 | 27.909 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | HIS | 0 | 0.012 | 0.002 | 28.966 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | LEU | 0 | -0.004 | -0.017 | 25.093 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | ALA | 0 | 0.000 | 0.012 | 29.571 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | TYR | 0 | -0.020 | -0.018 | 32.530 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | TYR | 0 | -0.011 | 0.004 | 30.725 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | SER | 0 | -0.048 | -0.021 | 28.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | GLY | 0 | 0.019 | 0.019 | 30.616 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | TRP | 0 | 0.062 | 0.016 | 32.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | GLY | 0 | -0.017 | -0.006 | 33.168 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | LYS | 1 | 0.904 | 0.960 | 27.548 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | ALA | 0 | 0.078 | 0.056 | 28.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | MET | 0 | 0.002 | 0.001 | 29.316 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | ALA | 0 | -0.039 | -0.012 | 27.407 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | THR | 0 | -0.033 | -0.037 | 25.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | VAL | 0 | 0.029 | 0.023 | 25.704 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | GLY | 0 | 0.023 | 0.013 | 27.065 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | PRO | 0 | -0.010 | -0.013 | 21.653 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | VAL | 0 | 0.047 | 0.014 | 22.300 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | SER | 0 | -0.037 | -0.005 | 23.652 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | GLU | -1 | -0.882 | -0.938 | 21.307 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | ALA | 0 | -0.018 | -0.019 | 19.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | PHE | 0 | 0.004 | -0.012 | 21.273 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | ALA | 0 | 0.011 | 0.012 | 24.000 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | LYS | 1 | 0.835 | 0.917 | 19.812 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ARG | 1 | 0.837 | 0.931 | 15.775 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | GLY | 0 | -0.015 | 0.006 | 22.341 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | ILE | 0 | -0.051 | -0.018 | 23.422 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLY | 0 | 0.050 | 0.028 | 26.617 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | GLN | 0 | -0.006 | -0.052 | 30.111 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | ASP | -1 | -0.919 | -0.949 | 32.086 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | GLN | 0 | -0.019 | -0.006 | 26.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | LEU | 0 | -0.061 | -0.023 | 28.466 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | ALA | 0 | -0.002 | -0.002 | 30.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | ALA | 0 | -0.016 | 0.007 | 31.963 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | VAL | 0 | -0.002 | -0.004 | 35.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | GLU | -1 | -0.923 | -0.960 | 38.101 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | SER | 0 | -0.036 | -0.023 | 37.152 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | THR | 0 | -0.018 | -0.016 | 39.934 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | PRO | 0 | 0.029 | 0.027 | 39.155 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | LEU | 0 | -0.054 | -0.033 | 33.983 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | PRO | 0 | -0.011 | -0.021 | 38.707 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | LEU | 0 | 0.010 | 0.017 | 40.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | ASP | -1 | -0.893 | -0.948 | 41.258 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | GLU | -1 | -0.858 | -0.965 | 43.022 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | GLU | -1 | -0.943 | -0.949 | 46.395 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | ALA | 0 | 0.004 | -0.001 | 42.063 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLU | -1 | -0.795 | -0.888 | 43.070 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | ALA | 0 | 0.010 | 0.007 | 44.523 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | GLN | 0 | 0.001 | -0.002 | 45.946 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | ARG | 1 | 0.770 | 0.878 | 40.888 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | ALA | 0 | 0.003 | -0.007 | 44.493 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | THR | 0 | -0.011 | -0.004 | 46.883 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | THR | 0 | -0.050 | -0.021 | 45.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | VAL | 0 | -0.007 | -0.011 | 43.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | GLY | 0 | 0.009 | 0.009 | 46.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | ASN | 0 | -0.020 | -0.021 | 49.959 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 150 | GLN | 0 | -0.058 | -0.003 | 45.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 151 | PHE | 0 | 0.009 | -0.020 | 44.433 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 152 | GLY | 0 | 0.031 | 0.026 | 49.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 153 | SER | 0 | -0.050 | -0.033 | 51.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 154 | VAL | 0 | -0.033 | 0.000 | 48.968 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 155 | ALA | 0 | 0.012 | -0.009 | 47.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 156 | PRO | 0 | 0.045 | 0.030 | 48.567 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 157 | GLY | 0 | 0.013 | 0.007 | 49.183 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 158 | LEU | 0 | 0.027 | 0.017 | 41.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 159 | VAL | 0 | 0.014 | 0.017 | 44.639 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 160 | GLN | 0 | -0.035 | -0.022 | 45.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 161 | TYR | 0 | 0.009 | 0.001 | 43.232 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 162 | THR | 0 | -0.048 | -0.032 | 40.555 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 163 | THR | 0 | -0.001 | -0.010 | 41.739 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 164 | ASP | -1 | -0.856 | -0.926 | 43.502 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 165 | TYR | 0 | -0.032 | -0.019 | 40.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 166 | LEU | 0 | -0.014 | 0.001 | 36.643 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 167 | PHE | 0 | -0.058 | -0.046 | 37.236 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 168 | ARG | 1 | 0.913 | 0.967 | 40.217 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 169 | ASP | -1 | -0.874 | -0.930 | 39.941 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 170 | LEU | 0 | 0.004 | 0.017 | 33.405 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 171 | TRP | 0 | -0.096 | -0.093 | 31.040 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 172 | LEU | 0 | -0.048 | -0.009 | 35.503 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 173 | ARG | 1 | 0.837 | 0.909 | 33.816 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 174 | PRO | 0 | 0.029 | 0.016 | 33.860 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 175 | ASP | -1 | -0.900 | -0.948 | 30.858 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 176 | LEU | 0 | -0.068 | -0.032 | 25.743 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 177 | ALA | 0 | 0.058 | 0.036 | 27.944 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 178 | PRO | 0 | 0.061 | 0.022 | 28.996 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 179 | ARG | 1 | 0.829 | 0.894 | 21.280 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 180 | ASP | -1 | -0.772 | -0.865 | 24.026 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 181 | ARG | 1 | 0.857 | 0.923 | 25.593 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 182 | SER | 0 | 0.007 | 0.007 | 28.127 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 183 | LEU | 0 | -0.032 | 0.003 | 20.385 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 184 | VAL | 0 | -0.005 | -0.006 | 22.778 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 185 | THR | 0 | 0.003 | -0.004 | 24.539 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 186 | ILE | 0 | -0.010 | -0.011 | 24.078 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 187 | ALA | 0 | 0.006 | 0.008 | 21.300 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 188 | ALA | 0 | 0.023 | 0.014 | 23.125 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 189 | LEU | 0 | -0.026 | -0.005 | 25.343 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 190 | ILE | 0 | -0.003 | -0.006 | 22.910 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 191 | SER | 0 | -0.032 | -0.036 | 21.956 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 192 | VAL | 0 | -0.046 | -0.018 | 23.716 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 193 | GLY | 0 | 0.044 | 0.035 | 26.769 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 194 | GLN | 0 | -0.017 | 0.000 | 28.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 195 | VAL | 0 | 0.014 | -0.031 | 29.573 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 196 | GLU | -1 | -0.970 | -0.967 | 31.632 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 197 | GLN | 0 | 0.019 | 0.000 | 33.093 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 198 | ILE | 0 | -0.004 | 0.006 | 27.740 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 199 | THR | 0 | 0.037 | 0.014 | 31.268 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 200 | PHE | 0 | -0.007 | -0.002 | 33.823 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 201 | HIS | 0 | 0.055 | 0.012 | 30.490 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 202 | LEU | 0 | 0.003 | 0.015 | 27.062 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 203 | ASN | 0 | 0.009 | -0.008 | 30.081 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 204 | LYS | 1 | 0.981 | 1.017 | 32.531 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 205 | ALA | 0 | 0.011 | -0.007 | 27.367 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 206 | LEU | 0 | -0.071 | -0.032 | 27.815 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 207 | ASP | -1 | -0.866 | -0.923 | 30.264 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 208 | ASN | 0 | -0.085 | -0.041 | 30.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 209 | GLY | 0 | 0.006 | 0.003 | 29.323 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 210 | LEU | 0 | -0.084 | -0.023 | 22.547 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 211 | SER | 0 | 0.049 | 0.014 | 23.257 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 212 | GLU | -1 | -0.744 | -0.863 | 24.766 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 213 | GLU | -1 | -0.903 | -0.956 | 19.304 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 214 | GLN | 0 | 0.088 | 0.050 | 20.095 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 215 | ALA | 0 | 0.017 | 0.006 | 20.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 216 | ALA | 0 | -0.006 | -0.004 | 20.976 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 217 | GLU | -1 | -0.785 | -0.867 | 15.128 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 218 | VAL | 0 | -0.021 | -0.005 | 17.012 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 219 | ILE | 0 | -0.015 | -0.010 | 18.748 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 220 | THR | 0 | -0.034 | -0.029 | 14.960 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 221 | HIS | 0 | -0.021 | -0.017 | 11.417 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 222 | LEU | 0 | 0.006 | -0.007 | 15.199 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 223 | ALA | 0 | 0.000 | 0.019 | 17.085 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 224 | PHE | 0 | -0.072 | -0.041 | 12.034 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 225 | TYR | 0 | -0.014 | -0.017 | 11.125 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 226 | ALA | 0 | -0.002 | 0.008 | 16.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 227 | GLY | 0 | -0.001 | 0.016 | 18.639 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 228 | TRP | 0 | 0.045 | -0.009 | 15.078 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 229 | PRO | 0 | -0.009 | -0.011 | 21.037 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 230 | ASN | 0 | 0.026 | 0.019 | 22.998 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 231 | ALA | 0 | 0.020 | 0.031 | 20.648 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 232 | MET | 0 | -0.043 | -0.037 | 22.767 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 233 | SER | 0 | -0.007 | -0.005 | 25.116 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 234 | ALA | 0 | 0.033 | 0.018 | 25.108 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 235 | LEU | 0 | -0.032 | -0.005 | 23.136 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 236 | PRO | 0 | -0.009 | 0.002 | 27.119 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 237 | VAL | 0 | 0.023 | 0.017 | 30.134 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 238 | ALA | 0 | 0.034 | 0.006 | 27.281 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 239 | LYS | 1 | 0.920 | 0.971 | 29.201 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 240 | ALA | 0 | 0.030 | 0.015 | 30.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 241 | VAL | 0 | -0.037 | -0.013 | 31.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 242 | PHE | 0 | 0.029 | -0.006 | 26.051 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 243 | GLU | -1 | -0.941 | -0.966 | 31.796 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 244 | LYS | 1 | 0.952 | 0.978 | 34.687 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 245 | ARG | 1 | 0.818 | 0.908 | 33.101 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 246 | ARG | 1 | 0.746 | 0.839 | 29.765 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 247 | GLY | 0 | -0.039 | 0.004 | 36.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |