![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JZ7N
Calculation Name: 4GA2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4GA2
Chain ID: A
UniProt ID: H2QII6
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1324408.900565 |
---|---|
FMO2-HF: Nuclear repulsion | 1265994.041007 |
FMO2-HF: Total energy | -58414.859558 |
FMO2-MP2: Total energy | -58586.371106 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037727/ligand_interaction/ligand_F037727.png)
Ligand Interaction
![ligand interaction](./Kdata/F037727/ligand_interaction/ligand_interaction_F037727.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:2:ARG)
Summations of interaction energy for
fragment #1(A:2:ARG)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
19.394 | 21.576 | -0.03 | -1.069 | -1.082 | 0.005 |
Interaction energy analysis for fragmet #1(A:2:ARG)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 4 | SER | 0 | 0.003 | -0.025 | 3.804 | 0.865 | 3.047 | -0.030 | -1.069 | -1.082 | 0.005 |
4 | A | 5 | LYS | 1 | 0.915 | 0.932 | 6.429 | 21.736 | 21.736 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | ALA | 0 | 0.073 | 0.042 | 9.732 | 1.252 | 1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASP | -1 | -0.808 | -0.870 | 6.494 | -29.681 | -29.681 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | VAL | 0 | -0.047 | -0.020 | 9.087 | 1.350 | 1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLU | -1 | -0.896 | -0.961 | 11.324 | -16.539 | -16.539 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ARG | 1 | 0.886 | 0.939 | 9.455 | 23.760 | 23.760 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | TYR | 0 | 0.001 | 0.005 | 13.232 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ILE | 0 | 0.036 | 0.028 | 15.061 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ALA | 0 | 0.008 | 0.004 | 17.459 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | SER | 0 | -0.055 | -0.038 | 17.717 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | VAL | 0 | -0.018 | -0.015 | 18.507 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLN | 0 | 0.003 | 0.003 | 21.048 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | 0.014 | 0.013 | 22.941 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.018 | 0.002 | 23.399 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | THR | 0 | -0.102 | -0.055 | 24.220 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | PRO | 0 | 0.075 | 0.043 | 25.558 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | -0.007 | -0.017 | 27.421 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PRO | 0 | 0.062 | 0.007 | 27.623 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ARG | 1 | 0.957 | 0.971 | 27.170 | 9.010 | 9.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | GLN | 0 | 0.036 | 0.034 | 26.060 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.889 | 0.949 | 23.114 | 10.207 | 10.207 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | SER | 0 | 0.040 | 0.016 | 22.258 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ILE | 0 | -0.039 | -0.011 | 22.973 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.912 | 0.956 | 19.038 | 12.584 | 12.584 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.054 | 0.029 | 18.182 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | PHE | 0 | 0.026 | 0.005 | 16.983 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TYR | 0 | -0.034 | -0.011 | 14.839 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.018 | 0.002 | 13.363 | -1.108 | -1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ALA | 0 | 0.015 | 0.020 | 13.344 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | LYS | 1 | 0.935 | 0.968 | 11.668 | 14.459 | 14.459 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LEU | 0 | -0.014 | 0.004 | 8.765 | -1.338 | -1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | TYR | 0 | 0.065 | 0.004 | 8.496 | -1.569 | -1.569 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.005 | 0.011 | 9.705 | -1.181 | -1.181 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | GLU | -1 | -0.871 | -0.916 | 5.109 | -29.180 | -29.180 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ALA | 0 | -0.061 | -0.029 | 5.343 | -3.220 | -3.220 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | LYS | 1 | 0.885 | 0.961 | 5.566 | 32.125 | 32.125 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | GLU | -1 | -0.825 | -0.895 | 9.016 | -20.072 | -20.072 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | TYR | 0 | 0.072 | 0.010 | 11.028 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASP | -1 | -0.834 | -0.920 | 14.421 | -12.871 | -12.871 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | 0.007 | 0.005 | 13.871 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ALA | 0 | -0.018 | -0.011 | 13.647 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | LYS | 1 | 0.858 | 0.919 | 15.627 | 14.230 | 14.230 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LYS | 1 | 0.961 | 0.994 | 19.075 | 13.568 | 13.568 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | TYR | 0 | 0.006 | -0.010 | 16.665 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ILE | 0 | 0.030 | 0.024 | 18.503 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | CYS | 0 | -0.011 | -0.003 | 20.111 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | THR | 0 | -0.062 | -0.032 | 21.787 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | TYR | 0 | -0.070 | -0.063 | 21.523 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ILE | 0 | 0.000 | -0.007 | 23.357 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASN | 0 | -0.051 | -0.023 | 25.775 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.032 | -0.008 | 26.157 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLN | 0 | -0.014 | -0.004 | 25.590 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.887 | -0.931 | 27.354 | -8.593 | -8.593 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ARG | 1 | 0.965 | 0.968 | 29.593 | 8.159 | 8.159 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.801 | -0.878 | 23.596 | -11.133 | -11.133 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | PRO | 0 | 0.022 | 0.013 | 25.762 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LYS | 1 | 0.968 | 0.976 | 20.960 | 11.419 | 11.419 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | 0.009 | 0.021 | 20.968 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | HIS | 0 | 0.015 | -0.004 | 21.837 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ARG | 1 | 0.834 | 0.900 | 21.264 | 11.537 | 11.537 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | PHE | 0 | -0.024 | -0.017 | 13.325 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | 0.031 | 0.007 | 18.744 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLY | 0 | 0.041 | 0.009 | 20.811 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | LEU | 0 | -0.006 | 0.014 | 15.226 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LEU | 0 | -0.053 | -0.036 | 14.848 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | TYR | 0 | 0.023 | 0.002 | 18.264 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLU | -1 | -0.775 | -0.864 | 21.005 | -12.321 | -12.321 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | LEU | 0 | -0.070 | -0.040 | 14.935 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLU | -1 | -0.888 | -0.922 | 18.873 | -14.083 | -14.083 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLU | -1 | -0.817 | -0.883 | 20.594 | -11.682 | -11.682 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ASN | 0 | -0.004 | 0.006 | 23.605 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | THR | 0 | 0.037 | -0.017 | 25.538 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ASP | -1 | -0.787 | -0.874 | 28.063 | -9.021 | -9.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LYS | 1 | 0.802 | 0.889 | 25.950 | 9.803 | 9.803 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | 0.041 | 0.025 | 24.467 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | VAL | 0 | 0.027 | 0.012 | 25.741 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLU | -1 | -0.843 | -0.890 | 29.091 | -9.164 | -9.164 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | CYS | 0 | -0.081 | -0.033 | 24.913 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | TYR | 0 | -0.036 | -0.059 | 21.991 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ARG | 1 | 0.944 | 0.967 | 27.305 | 8.297 | 8.297 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ARG | 1 | 0.909 | 0.960 | 29.004 | 8.761 | 8.761 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | SER | 0 | 0.002 | -0.025 | 25.714 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | VAL | 0 | -0.046 | -0.025 | 28.177 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLU | -1 | -0.874 | -0.931 | 30.788 | -8.104 | -8.104 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | LEU | 0 | -0.084 | -0.025 | 29.093 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ASN | 0 | -0.003 | 0.014 | 27.713 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | PRO | 0 | 0.047 | 0.023 | 30.537 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | -0.063 | -0.044 | 30.591 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | GLN | 0 | -0.043 | -0.008 | 25.551 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LYS | 1 | 1.005 | 0.985 | 29.333 | 8.182 | 8.182 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASP | -1 | -0.777 | -0.877 | 25.117 | -10.817 | -10.817 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LEU | 0 | 0.005 | 0.004 | 24.451 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | VAL | 0 | -0.049 | -0.015 | 28.165 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LEU | 0 | 0.017 | 0.014 | 29.741 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.868 | 0.948 | 23.631 | 11.892 | 11.892 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ILE | 0 | -0.005 | -0.013 | 28.058 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | 0.003 | 0.001 | 30.172 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | GLU | -1 | -0.895 | -0.958 | 27.442 | -10.554 | -10.554 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LEU | 0 | -0.068 | -0.032 | 25.059 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.014 | -0.011 | 29.168 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | CYS | 0 | -0.045 | -0.017 | 32.649 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.763 | 0.873 | 25.926 | 11.503 | 11.503 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASN | 0 | -0.034 | -0.006 | 30.319 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ASP | -1 | -0.812 | -0.879 | 31.797 | -8.128 | -8.128 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | VAL | 0 | -0.053 | -0.020 | 35.549 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | THR | 0 | -0.020 | -0.037 | 38.481 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.784 | -0.857 | 37.461 | -7.921 | -7.921 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | 0.026 | 0.017 | 40.616 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ARG | 1 | 0.695 | 0.799 | 33.639 | 8.551 | 8.551 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | 0.038 | 0.013 | 36.431 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LYS | 1 | 0.969 | 0.962 | 37.432 | 6.730 | 6.730 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | TYR | 0 | -0.019 | -0.004 | 37.695 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | 0.011 | -0.019 | 33.588 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | VAL | 0 | 0.046 | 0.036 | 36.465 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | GLU | -1 | -0.843 | -0.900 | 37.732 | -6.844 | -6.844 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ARG | 1 | 0.876 | 0.947 | 35.112 | 8.171 | 8.171 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ALA | 0 | 0.024 | -0.002 | 34.655 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ALA | 0 | 0.010 | 0.008 | 36.222 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LYS | 1 | 0.903 | 0.949 | 39.198 | 7.097 | 7.097 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | LEU | 0 | -0.070 | -0.033 | 34.588 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PHE | 0 | -0.058 | -0.022 | 30.994 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PRO | 0 | 0.039 | 0.014 | 36.656 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.030 | 0.020 | 39.347 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | SER | 0 | -0.018 | -0.005 | 34.000 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | PRO | 0 | 0.071 | 0.025 | 34.530 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | -0.002 | 0.008 | 31.791 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | VAL | 0 | -0.006 | -0.017 | 33.714 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | TYR | 0 | -0.002 | -0.005 | 36.222 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | LYS | 1 | 0.970 | 1.002 | 32.359 | 9.480 | 9.480 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LEU | 0 | -0.037 | -0.026 | 32.766 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LYS | 1 | 0.869 | 0.938 | 36.855 | 7.067 | 7.067 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLU | -1 | -0.886 | -0.951 | 39.988 | -7.621 | -7.621 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLN | 0 | 0.056 | 0.034 | 34.602 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | -0.059 | -0.038 | 39.052 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | LEU | 0 | -0.035 | -0.024 | 41.656 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ASP | -1 | -0.920 | -0.947 | 42.273 | -7.273 | -7.273 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | CYS | 0 | -0.149 | -0.067 | 41.993 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | GLU | -1 | -0.921 | -0.961 | 44.415 | -6.639 | -6.639 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | -0.016 | -0.002 | 47.321 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | GLU | -1 | -0.963 | -0.980 | 50.215 | -5.893 | -5.893 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASP | -1 | -1.011 | -1.004 | 53.697 | -5.587 | -5.587 | 0.000 | 0.000 | 0.000 | 0.000 |