![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N938Q
Calculation Name: 5V3S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5V3S
Chain ID: A
UniProt ID: A0A0U4
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1338774.451284 |
---|---|
FMO2-HF: Nuclear repulsion | 1281251.934044 |
FMO2-HF: Total energy | -57522.51724 |
FMO2-MP2: Total energy | -57690.952505 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024545/ligand_interaction/ligand_F024545.png)
Ligand Interaction
![ligand interaction](./Kdata/F024545/ligand_interaction/ligand_interaction_F024545.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:9:GLU)
Summations of interaction energy for
fragment #1(A:9:GLU)
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. |
-35.557 | -30.903 | 0.297 | -2.245 | -2.706 | 0.011 |
Interaction energy analysis for fragmet #1(A:9:GLU)
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 | 11 | SER | 0 | -0.077 | -0.075 | 3.190 | -10.912 | -7.634 | 0.062 | -1.817 | -1.523 | 0.009 |
4 | A | 12 | LYS | 1 | 0.845 | 0.910 | 2.693 | -46.388 | -45.288 | 0.236 | -0.361 | -0.974 | 0.002 |
5 | A | 13 | ILE | 0 | 0.034 | 0.026 | 4.317 | -4.709 | -4.433 | -0.001 | -0.067 | -0.209 | 0.000 |
6 | A | 14 | ARG | 1 | 0.914 | 0.964 | 6.577 | -30.719 | -30.719 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ALA | 0 | 0.042 | 0.028 | 8.812 | -1.854 | -1.854 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | TYR | 0 | -0.042 | -0.055 | 7.599 | -1.823 | -1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ALA | 0 | -0.004 | 0.002 | 10.468 | -1.252 | -1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLN | 0 | -0.030 | -0.003 | 12.726 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | TRP | 0 | -0.015 | -0.026 | 14.512 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | MET | 0 | -0.004 | 0.015 | 16.506 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLU | -1 | -0.829 | -0.942 | 17.934 | 16.038 | 16.038 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ILE | 0 | 0.006 | 0.005 | 21.377 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.007 | -0.009 | 25.028 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | -0.031 | -0.021 | 27.390 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | PHE | 0 | 0.021 | 0.006 | 30.841 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | -0.055 | -0.030 | 33.541 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | VAL | 0 | 0.030 | 0.011 | 36.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ASN | 0 | -0.024 | -0.027 | 40.495 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | SER | 0 | -0.030 | -0.050 | 41.591 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ASN | 0 | -0.038 | -0.004 | 38.794 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PHE | 0 | 0.004 | 0.001 | 36.239 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.865 | 0.937 | 34.766 | -7.959 | -7.959 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | VAL | 0 | 0.012 | 0.015 | 28.770 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | GLU | -1 | -0.809 | -0.899 | 32.044 | 8.722 | 8.722 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | 0.017 | 0.002 | 31.627 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ALA | 0 | -0.027 | -0.030 | 26.040 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TYR | 0 | -0.055 | -0.026 | 25.702 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | LEU | 0 | 0.002 | -0.001 | 19.277 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.804 | 0.901 | 23.223 | -10.495 | -10.495 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | TRP | 0 | 0.004 | -0.005 | 18.311 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLY | 0 | 0.020 | 0.020 | 15.725 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LYS | 1 | 0.795 | 0.895 | 10.188 | -23.501 | -23.501 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | PHE | 0 | 0.059 | 0.039 | 16.518 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | HIS | 0 | -0.034 | -0.045 | 14.814 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | VAL | 0 | 0.005 | 0.014 | 16.798 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | PRO | 0 | 0.013 | 0.009 | 16.784 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | GLY | 0 | -0.003 | 0.009 | 16.647 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ASP | -1 | -0.889 | -0.945 | 12.355 | 23.063 | 23.063 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | LYS | 1 | 0.895 | 0.949 | 10.422 | -21.315 | -21.315 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.817 | -0.860 | 7.528 | 33.656 | 33.656 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | LYS | 1 | 0.834 | 0.916 | 10.400 | -20.551 | -20.551 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | GLU | -1 | -0.811 | -0.865 | 14.104 | 16.548 | 16.548 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ILE | 0 | -0.036 | -0.011 | 15.600 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | 0.007 | -0.013 | 19.376 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | PRO | 0 | 0.044 | -0.004 | 21.788 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | SER | 0 | -0.018 | -0.017 | 24.595 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLN | 0 | -0.004 | 0.017 | 21.665 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | ILE | 0 | 0.024 | 0.041 | 22.472 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | -0.019 | 0.008 | 26.521 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | GLY | 0 | 0.048 | 0.025 | 29.758 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | THR | 0 | -0.077 | -0.048 | 28.824 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ILE | 0 | -0.038 | -0.030 | 31.333 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | -0.042 | -0.014 | 31.343 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | LYS | 1 | 0.904 | 0.926 | 34.142 | -8.631 | -8.631 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ASP | -1 | -0.803 | -0.902 | 36.793 | 7.564 | 7.564 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | GLU | -1 | -0.975 | -0.981 | 38.160 | 7.513 | 7.513 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | ASP | -1 | -0.886 | -0.912 | 33.377 | 8.987 | 8.987 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | SER | 0 | -0.028 | -0.039 | 30.023 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | TYR | 0 | -0.037 | -0.016 | 25.961 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | THR | 0 | 0.000 | 0.001 | 22.530 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | -0.011 | 0.016 | 22.701 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | ALA | 0 | 0.019 | 0.017 | 18.138 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | SER | 0 | -0.012 | -0.016 | 17.325 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.021 | -0.014 | 12.184 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | 0.010 | 0.028 | 13.127 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ARG | 1 | 0.787 | 0.853 | 11.693 | -17.157 | -17.157 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLU | -1 | -0.801 | -0.912 | 6.839 | 24.273 | 24.273 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | ASN | 0 | -0.062 | -0.023 | 7.499 | 1.623 | 1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | ALA | 0 | 0.038 | 0.005 | 9.277 | -1.231 | -1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | SER | 0 | -0.048 | 0.000 | 12.884 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | 0.045 | 0.021 | 14.534 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | GLY | 0 | -0.019 | -0.007 | 15.734 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | THR | 0 | 0.003 | -0.012 | 16.777 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | GLU | -1 | -0.742 | -0.845 | 18.962 | 10.778 | 10.778 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLY | 0 | 0.046 | 0.021 | 22.628 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | GLY | 0 | 0.048 | 0.026 | 24.751 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | PHE | 0 | -0.033 | -0.015 | 26.449 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | SER | 0 | -0.011 | 0.003 | 29.571 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | -0.019 | 0.010 | 32.836 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | TYR | 0 | 0.045 | 0.003 | 34.877 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ASP | -1 | -0.710 | -0.786 | 38.169 | 7.254 | 7.254 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | GLY | 0 | -0.002 | -0.001 | 41.005 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ASP | -1 | -0.930 | -0.972 | 41.207 | 7.087 | 7.087 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LYS | 1 | 0.853 | 0.941 | 43.066 | -6.652 | -6.652 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | LEU | 0 | -0.014 | -0.004 | 37.030 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | VAL | 0 | -0.020 | 0.004 | 38.251 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | PHE | 0 | -0.027 | -0.034 | 31.711 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | GLU | -1 | -0.799 | -0.886 | 33.912 | 8.050 | 8.050 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.060 | -0.068 | 26.365 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | TYR | 0 | -0.043 | -0.041 | 27.548 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | TRP | 0 | -0.026 | -0.029 | 21.359 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ASP | -1 | -0.853 | -0.930 | 24.029 | 11.842 | 11.842 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | CYS | 0 | -0.038 | -0.007 | 20.459 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | PRO | 0 | 0.066 | 0.044 | 19.588 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | TRP | 0 | -0.017 | -0.011 | 13.183 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | SER | 0 | -0.063 | -0.033 | 17.720 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLY | 0 | 0.029 | 0.003 | 20.429 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | SER | 0 | -0.041 | -0.005 | 23.089 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | 0.012 | -0.016 | 22.075 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | SER | 0 | -0.005 | 0.013 | 24.885 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ASP | -1 | -0.749 | -0.849 | 26.828 | 10.536 | 10.536 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | GLU | -1 | -0.884 | -0.938 | 29.139 | 8.226 | 8.226 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | -0.067 | -0.019 | 31.924 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | THR | 0 | 0.037 | 0.024 | 34.066 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | -0.021 | -0.017 | 37.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LYS | 1 | 0.822 | 0.880 | 39.229 | -7.791 | -7.791 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ASP | -1 | -0.752 | -0.859 | 41.779 | 6.465 | 6.465 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.912 | 0.932 | 42.149 | -7.119 | -7.119 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | GLU | -1 | -0.904 | -0.927 | 44.916 | 6.045 | 6.045 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ASN | 0 | -0.030 | -0.039 | 46.473 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | TYR | 0 | -0.055 | -0.048 | 41.679 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | THR | 0 | -0.046 | -0.017 | 41.652 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | VAL | 0 | 0.010 | 0.005 | 36.544 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | -0.040 | -0.025 | 36.309 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | LYS | 1 | 0.857 | 0.940 | 29.967 | -9.645 | -9.645 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.873 | 0.941 | 31.640 | -8.721 | -8.721 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLY | 0 | 0.088 | 0.045 | 28.122 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLY | 0 | 0.020 | 0.000 | 26.851 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLY | 0 | -0.019 | -0.007 | 27.863 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | SER | 0 | -0.019 | -0.045 | 27.642 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | PRO | 0 | -0.038 | 0.003 | 24.456 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | SER | 0 | -0.002 | -0.013 | 24.047 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | GLY | 0 | -0.005 | -0.005 | 20.281 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | ALA | 0 | -0.004 | 0.012 | 17.233 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | MET | 0 | -0.010 | 0.013 | 19.100 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | GLY | 0 | -0.023 | -0.001 | 20.033 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASN | 0 | 0.005 | -0.003 | 21.278 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ILE | 0 | -0.022 | -0.019 | 23.535 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | PHE | 0 | -0.020 | -0.007 | 26.637 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ILE | 0 | -0.001 | -0.009 | 29.591 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | THR | 0 | 0.003 | 0.022 | 32.393 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | VAL | 0 | -0.012 | -0.017 | 35.397 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | VAL | 0 | 0.026 | 0.019 | 37.958 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.857 | 0.914 | 41.499 | -6.939 | -6.939 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LYS | 1 | 0.778 | 0.897 | 44.092 | -6.618 | -6.618 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | SER | 0 | 0.081 | 0.039 | 47.245 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | -0.016 | -0.003 | 49.970 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | GLU | -1 | -0.934 | -0.955 | 53.204 | 5.818 | 5.818 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | HIS | 0 | -0.027 | -0.021 | 49.203 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | HIS | 0 | -0.019 | -0.030 | 47.160 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | HIS | 0 | -0.070 | -0.024 | 52.245 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | HIS | 0 | 0.040 | 0.010 | 50.224 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | HIS | 0 | -0.023 | -0.008 | 52.645 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | -0.001 | 0.012 | 55.368 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |