
FMODB ID: QNJRY
Calculation Name: 4DHX-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4DHX
Chain ID: B
UniProt ID: Q9NPA8
Base Structure: X-ray
Registration Date: 2025-07-08
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 176 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -572933.952637 |
---|---|
FMO2-HF: Nuclear repulsion | 536601.111707 |
FMO2-HF: Total energy | -36332.84093 |
FMO2-MP2: Total energy | -36438.567423 |
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(B:9:ASP)
Summations of interaction energy for
fragment #1(B:9:ASP)
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. |
4.009 | 6.235 | 0 | -0.882 | -1.345 | 0.003 |
Interaction energy analysis for fragmet #1(B:9:ASP)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | B | 10 | ALA | 0 | -0.051 | 0.122 | 4.388 | 0.174 | 0.381 | 0.001 | -0.108 | -0.101 | 0.000 |
5 | B | 11 | GLN | 0 | 0.053 | -0.102 | 3.806 | 0.031 | 1.373 | -0.005 | -0.697 | -0.640 | 0.003 |
6 | B | 11 | GLN | 0 | -0.069 | 0.090 | 4.035 | 1.034 | 1.274 | -0.001 | -0.100 | -0.139 | 0.000 |
7 | B | 12 | MET | 0 | 0.061 | -0.122 | 3.700 | 1.899 | 2.066 | -0.002 | -0.044 | -0.121 | 0.000 |
8 | B | 12 | MET | 0 | -0.066 | 0.119 | 3.513 | 0.586 | 0.652 | 0.010 | 0.105 | -0.181 | 0.000 |
9 | B | 13 | ARG | 0 | 0.104 | -0.073 | 4.910 | 1.023 | 1.123 | -0.002 | -0.014 | -0.085 | 0.000 |
10 | B | 13 | ARG | 1 | 0.857 | 1.049 | 4.201 | -1.694 | -1.590 | -0.001 | -0.024 | -0.078 | 0.000 |
11 | B | 14 | ALA | 0 | 0.065 | -0.110 | 6.584 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | ALA | 0 | -0.065 | 0.115 | 8.568 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | ALA | 0 | 0.113 | -0.093 | 8.401 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 15 | ALA | 0 | -0.063 | 0.116 | 8.822 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 16 | ILE | 0 | 0.047 | -0.120 | 9.180 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | ILE | 0 | -0.107 | 0.102 | 8.495 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | ASN | 0 | 0.123 | -0.059 | 10.538 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 17 | ASN | 0 | -0.102 | 0.057 | 11.340 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 18 | GLN | 0 | 0.093 | -0.108 | 12.511 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 18 | GLN | 0 | -0.093 | 0.087 | 13.824 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 19 | LYS | 0 | 0.133 | -0.076 | 13.954 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 19 | LYS | 1 | 0.805 | 1.046 | 14.361 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 20 | LEU | 0 | 0.078 | -0.081 | 14.732 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 20 | LEU | 0 | -0.130 | 0.070 | 13.166 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 21 | ILE | 0 | 0.055 | -0.084 | 16.477 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 21 | ILE | 0 | -0.111 | 0.071 | 16.324 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 22 | GLU | 0 | 0.080 | -0.104 | 18.588 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 22 | GLU | -1 | -0.849 | -0.769 | 18.543 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 23 | THR | 0 | -0.065 | -0.120 | 19.611 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 23 | THR | 0 | -0.042 | 0.050 | 18.770 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 24 | GLY | 0 | 0.022 | -0.065 | 21.288 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 25 | GLU | 0 | 0.111 | 0.001 | 19.758 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 25 | GLU | -1 | -0.879 | -0.763 | 18.796 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 26 | ARG | 0 | 0.053 | -0.119 | 18.695 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 26 | ARG | 1 | 0.856 | 1.050 | 14.976 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 27 | GLU | 0 | 0.073 | -0.137 | 19.456 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 27 | GLU | -1 | -0.887 | -0.763 | 23.388 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 28 | ARG | 0 | 0.144 | -0.077 | 23.027 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 28 | ARG | 1 | 0.772 | 1.011 | 22.653 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 29 | LEU | 0 | 0.039 | -0.134 | 20.692 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 29 | LEU | 0 | -0.100 | 0.105 | 18.334 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 30 | LYS | 0 | 0.103 | -0.086 | 22.134 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 30 | LYS | 1 | 0.721 | 0.997 | 21.786 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 31 | GLU | 0 | 0.060 | -0.148 | 23.051 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 31 | GLU | -1 | -0.983 | -0.817 | 26.829 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 32 | LEU | 0 | 0.070 | -0.116 | 25.738 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 32 | LEU | 0 | -0.059 | 0.111 | 24.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 33 | LEU | 0 | 0.072 | -0.103 | 23.619 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 33 | LEU | 0 | -0.097 | 0.094 | 20.271 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 34 | ARG | 0 | 0.088 | -0.084 | 24.980 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 34 | ARG | 1 | 0.851 | 1.049 | 25.763 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 35 | ALA | 0 | 0.086 | -0.110 | 27.589 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 35 | ALA | 0 | -0.040 | 0.133 | 29.711 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 36 | LYS | 0 | 0.071 | -0.092 | 28.276 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 36 | LYS | 1 | 0.765 | 1.003 | 27.524 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 37 | LEU | 0 | 0.099 | -0.097 | 28.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 37 | LEU | 0 | -0.097 | 0.089 | 25.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 38 | ILE | 0 | 0.078 | -0.096 | 29.342 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 38 | ILE | 0 | -0.107 | 0.068 | 31.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 39 | GLU | 0 | 0.108 | -0.105 | 32.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 39 | GLU | -1 | -0.922 | -0.781 | 32.543 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 40 | CYS | 0 | -0.010 | -0.125 | 32.151 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 40 | CYS | 0 | -0.196 | 0.082 | 30.670 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 41 | GLY | 0 | 0.070 | -0.078 | 33.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 42 | TRP | 0 | 0.098 | 0.006 | 30.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 42 | TRP | 0 | -0.093 | 0.082 | 26.546 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 43 | LYS | 0 | 0.105 | -0.089 | 32.028 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 43 | LYS | 1 | 0.900 | 1.073 | 32.160 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 44 | ASP | 0 | 0.099 | -0.104 | 33.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 44 | ASP | -1 | -0.887 | -0.790 | 37.129 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 45 | GLN | 0 | 0.058 | -0.115 | 34.567 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 45 | GLN | 0 | -0.071 | 0.099 | 33.219 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 46 | LEU | 0 | 0.033 | -0.120 | 32.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 46 | LEU | 0 | -0.083 | 0.103 | 29.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 47 | LYS | 0 | 0.104 | -0.059 | 33.946 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 47 | LYS | 1 | 0.763 | 0.988 | 36.161 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 48 | ALA | 0 | 0.103 | -0.071 | 37.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 48 | ALA | 0 | -0.085 | 0.102 | 38.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 49 | HIS | 0 | 0.109 | -0.060 | 35.991 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 49 | HIS | 0 | -0.112 | 0.062 | 33.487 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 50 | CYS | 0 | 0.123 | -0.104 | 37.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 50 | CYS | 0 | -0.163 | 0.063 | 35.446 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 51 | LYS | 0 | 0.104 | -0.047 | 37.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 51 | LYS | 1 | 0.845 | 1.050 | 41.823 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 52 | GLU | 0 | 0.088 | -0.094 | 40.792 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 52 | GLU | -1 | -0.940 | -0.832 | 40.474 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 53 | VAL | 0 | 0.142 | -0.080 | 38.642 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 53 | VAL | 0 | -0.099 | 0.099 | 36.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 54 | ILE | 0 | 0.057 | -0.104 | 40.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 54 | ILE | 0 | -0.106 | 0.070 | 40.107 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 55 | LYS | 0 | 0.077 | -0.085 | 42.311 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 55 | LYS | 1 | 0.709 | 0.980 | 44.914 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 56 | GLU | 0 | 0.018 | -0.102 | 43.301 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 56 | GLU | -1 | -0.974 | -0.865 | 42.343 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 57 | LYS | 0 | 0.020 | -0.101 | 42.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 57 | LYS | 1 | 0.790 | 1.018 | 37.968 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 58 | GLY | 0 | 0.075 | -0.058 | 43.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 59 | LEU | 0 | 0.090 | -0.011 | 44.213 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 59 | LEU | 0 | -0.091 | 0.082 | 43.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 60 | GLU | 0 | 0.015 | -0.141 | 44.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 60 | GLU | -1 | -1.003 | -0.852 | 48.040 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 61 | HIS | 0 | 0.006 | -0.093 | 43.776 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 61 | HIS | 0 | -0.102 | 0.079 | 43.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 62 | VAL | 0 | 0.100 | -0.058 | 40.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 62 | VAL | 0 | -0.120 | 0.061 | 38.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 63 | THR | 0 | -0.012 | -0.106 | 37.561 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 63 | THR | 0 | -0.025 | 0.050 | 36.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 64 | VAL | 0 | 0.120 | -0.108 | 34.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 64 | VAL | 0 | -0.070 | 0.099 | 32.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 65 | ASP | 0 | 0.053 | -0.114 | 31.793 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 65 | ASP | -1 | -0.945 | -0.828 | 31.195 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 66 | ASP | 0 | 0.045 | -0.123 | 32.180 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 66 | ASP | -1 | -0.838 | -0.768 | 36.346 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 67 | LEU | 0 | 0.079 | -0.087 | 34.138 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 67 | LEU | 0 | -0.095 | 0.088 | 34.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 68 | VAL | 0 | 0.089 | -0.101 | 30.311 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 68 | VAL | 0 | -0.094 | 0.103 | 28.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 69 | ALA | 0 | 0.084 | -0.090 | 29.414 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 69 | ALA | 0 | -0.042 | 0.134 | 30.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 70 | GLU | 0 | 0.085 | -0.111 | 30.365 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 70 | GLU | -1 | -0.944 | -0.807 | 34.457 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 71 | ILE | 0 | -0.064 | -0.164 | 31.942 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 71 | ILE | 0 | -0.073 | 0.100 | 30.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 72 | THR | 0 | 0.034 | -0.086 | 27.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 72 | THR | 0 | -0.092 | 0.030 | 25.188 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 73 | PRO | 0 | 0.008 | -0.107 | 26.552 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 74 | LYS | 0 | 0.127 | 0.021 | 27.306 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 74 | LYS | 1 | 0.883 | 1.090 | 31.414 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 75 | GLY | 0 | 0.013 | -0.099 | 28.379 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 76 | ARG | 0 | 0.141 | 0.008 | 24.170 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 76 | ARG | 1 | 0.849 | 1.068 | 21.034 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 77 | ALA | 0 | 0.056 | -0.120 | 24.449 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 77 | ALA | 0 | -0.063 | 0.114 | 26.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 78 | LEU | 0 | 0.019 | -0.091 | 26.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 78 | LEU | 0 | -0.078 | 0.097 | 29.611 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 79 | VAL | 0 | 0.072 | -0.118 | 24.582 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 79 | VAL | 0 | -0.109 | 0.101 | 22.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 80 | PRO | 0 | 0.067 | -0.070 | 25.366 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 81 | ASP | 0 | 0.108 | -0.029 | 23.504 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 81 | ASP | -1 | -0.864 | -0.774 | 23.321 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 82 | SER | 0 | 0.008 | -0.088 | 23.490 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 82 | SER | 0 | -0.005 | 0.075 | 27.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 83 | VAL | 0 | 0.064 | -0.112 | 24.416 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 83 | VAL | 0 | -0.039 | 0.135 | 23.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 84 | LYS | 0 | 0.078 | -0.090 | 20.435 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 84 | LYS | 1 | 0.767 | 1.022 | 19.766 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 85 | LYS | 0 | 0.096 | -0.082 | 19.395 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 85 | LYS | 1 | 0.869 | 1.068 | 21.883 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 86 | GLU | 0 | 0.057 | -0.151 | 20.612 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 86 | GLU | -1 | -0.912 | -0.776 | 23.641 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 87 | LEU | 0 | 0.086 | -0.102 | 19.505 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 87 | LEU | 0 | -0.090 | 0.109 | 17.457 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 88 | LEU | 0 | 0.107 | -0.093 | 16.023 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 88 | LEU | 0 | -0.105 | 0.101 | 13.807 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 89 | GLN | 0 | 0.104 | -0.107 | 16.384 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 89 | GLN | 0 | -0.059 | 0.117 | 19.508 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 90 | ARG | 0 | -0.002 | -0.140 | 18.876 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 90 | ARG | 1 | 0.857 | 1.031 | 19.376 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 91 | ILE | 0 | 0.088 | -0.053 | 14.716 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 91 | ILE | 0 | -0.096 | 0.092 | 12.664 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 92 | ARG | 0 | 0.101 | -0.086 | 14.357 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 92 | ARG | 1 | 0.882 | 1.059 | 14.024 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 93 | THR | 0 | 0.050 | -0.078 | 15.366 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 93 | THR | 0 | -0.075 | 0.048 | 19.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 94 | PHE | 0 | 0.105 | -0.071 | 17.008 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 94 | PHE | 0 | -0.076 | 0.092 | 14.454 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 95 | LEU | 0 | 0.042 | -0.109 | 13.069 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 95 | LEU | 0 | -0.085 | 0.081 | 10.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 96 | ALA | 0 | 0.116 | -0.079 | 14.247 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 96 | ALA | 0 | -0.082 | 0.099 | 16.966 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 97 | GLN | 0 | 0.014 | -0.095 | 16.742 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 97 | GLN | 0 | -0.112 | 0.072 | 18.958 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 98 | HIS | 0 | 0.021 | -0.096 | 16.859 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 98 | HIS | 0 | -0.143 | 0.051 | 16.021 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 99 | ALA | 0 | -0.043 | -0.115 | 13.736 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 99 | ALA | 0 | 0.045 | 0.031 | 13.239 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |