![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85J7Y
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 | 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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1338103.2722 |
---|---|
FMO2-HF: Nuclear repulsion | 1280581.679984 |
FMO2-HF: Total energy | -57521.592216 |
FMO2-MP2: Total energy | -57689.9931 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024546/ligand_interaction/ligand_F024546.png)
Ligand Interaction
![ligand interaction](./Kdata/F024546/ligand_interaction/ligand_interaction_F024546.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. |
-34.491 | -29.656 | 0.973 | -2.675 | -3.132 | 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 | -0.123 | -0.095 | 3.189 | -10.964 | -7.653 | 0.065 | -1.821 | -1.553 | 0.008 |
4 | A | 12 | LYS | 1 | 0.906 | 0.945 | 2.351 | -46.278 | -45.236 | 0.906 | -0.702 | -1.247 | 0.003 |
5 | A | 13 | ILE | 0 | 0.028 | 0.029 | 3.796 | -5.027 | -4.545 | 0.002 | -0.152 | -0.332 | 0.000 |
6 | A | 14 | ARG | 1 | 0.929 | 0.977 | 6.573 | -30.343 | -30.343 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ALA | 0 | 0.031 | 0.022 | 8.808 | -1.899 | -1.899 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | TYR | 0 | -0.031 | -0.021 | 7.652 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ALA | 0 | -0.012 | -0.002 | 10.471 | -1.233 | -1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLN | 0 | -0.012 | 0.014 | 12.725 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | TRP | 0 | -0.036 | -0.032 | 14.542 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | MET | 0 | -0.006 | 0.010 | 16.509 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLU | -1 | -0.867 | -0.954 | 18.090 | 15.802 | 15.802 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ILE | 0 | -0.005 | -0.001 | 21.378 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.015 | -0.013 | 25.031 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | -0.025 | -0.016 | 27.391 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | PHE | 0 | 0.024 | 0.010 | 30.843 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | -0.055 | -0.031 | 33.542 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | VAL | 0 | 0.025 | 0.006 | 36.886 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ASN | 0 | -0.002 | -0.009 | 40.496 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | SER | 0 | -0.064 | -0.048 | 41.718 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ASN | 0 | -0.013 | 0.004 | 38.723 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PHE | 0 | -0.007 | 0.003 | 36.151 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.930 | 0.983 | 34.778 | -7.834 | -7.834 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | VAL | 0 | 0.010 | 0.013 | 28.846 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | GLU | -1 | -0.872 | -0.951 | 32.036 | 8.710 | 8.710 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | 0.024 | 0.006 | 31.642 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ALA | 0 | -0.027 | -0.023 | 26.012 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TYR | 0 | -0.061 | -0.027 | 25.715 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | LEU | 0 | -0.004 | -0.004 | 19.151 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.844 | 0.931 | 23.241 | -10.473 | -10.473 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | TRP | 0 | 0.004 | 0.000 | 18.242 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLY | 0 | 0.025 | 0.024 | 15.744 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LYS | 1 | 0.805 | 0.887 | 9.883 | -23.418 | -23.418 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | PHE | 0 | 0.054 | 0.032 | 16.535 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | HIS | 0 | -0.022 | -0.040 | 14.780 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | VAL | 0 | -0.005 | 0.014 | 16.811 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | PRO | 0 | 0.027 | 0.013 | 16.786 | 0.969 | 0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | GLY | 0 | 0.010 | 0.014 | 16.700 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ASP | -1 | -0.903 | -0.967 | 12.197 | 22.706 | 22.706 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | LYS | 1 | 0.903 | 0.947 | 10.442 | -21.748 | -21.748 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.880 | -0.924 | 7.479 | 32.243 | 32.243 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | LYS | 1 | 0.887 | 0.953 | 10.407 | -19.068 | -19.068 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | GLU | -1 | -0.826 | -0.891 | 14.112 | 16.056 | 16.056 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ILE | 0 | -0.020 | -0.005 | 15.614 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | -0.004 | -0.004 | 19.390 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | PRO | 0 | 0.047 | 0.000 | 21.805 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | SER | 0 | -0.057 | -0.038 | 24.611 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLN | 0 | 0.020 | 0.013 | 21.966 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | ILE | 0 | 0.021 | 0.041 | 22.574 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | -0.020 | 0.004 | 26.533 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | GLY | 0 | 0.060 | 0.035 | 29.771 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | THR | 0 | -0.097 | -0.056 | 28.825 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ILE | 0 | -0.048 | -0.035 | 31.342 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | -0.031 | -0.012 | 31.325 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | LYS | 1 | 0.950 | 0.959 | 34.146 | -8.366 | -8.366 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ASP | -1 | -0.794 | -0.903 | 36.794 | 7.504 | 7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | GLU | -1 | -0.988 | -0.988 | 38.165 | 7.468 | 7.468 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | ASP | -1 | -0.910 | -0.927 | 33.379 | 8.937 | 8.937 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | SER | 0 | -0.062 | -0.065 | 29.771 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | TYR | 0 | -0.001 | 0.005 | 25.539 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | THR | 0 | 0.001 | 0.003 | 22.512 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | -0.014 | 0.013 | 22.710 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | ALA | 0 | 0.029 | 0.019 | 18.102 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | SER | 0 | -0.013 | -0.004 | 17.364 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.011 | 0.000 | 12.205 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | 0.019 | 0.027 | 13.139 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ARG | 1 | 0.781 | 0.880 | 11.707 | -16.494 | -16.494 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLU | -1 | -0.806 | -0.917 | 6.846 | 24.416 | 24.416 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | ASN | 0 | -0.047 | -0.011 | 6.720 | 2.296 | 2.296 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | ALA | 0 | 0.042 | 0.005 | 9.277 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | SER | 0 | -0.066 | -0.020 | 12.884 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | 0.050 | 0.021 | 14.534 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | GLY | 0 | -0.013 | -0.005 | 15.737 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | THR | 0 | -0.002 | -0.021 | 16.791 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | GLU | -1 | -0.743 | -0.827 | 18.975 | 10.901 | 10.901 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLY | 0 | 0.021 | 0.007 | 22.642 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | GLY | 0 | 0.058 | 0.032 | 24.765 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | PHE | 0 | -0.042 | -0.021 | 26.893 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | SER | 0 | 0.008 | 0.012 | 29.583 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | -0.004 | 0.015 | 32.847 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | TYR | 0 | 0.019 | -0.007 | 34.886 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ASP | -1 | -0.724 | -0.814 | 38.178 | 7.246 | 7.246 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | GLY | 0 | -0.002 | -0.006 | 41.013 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ASP | -1 | -0.938 | -0.976 | 41.218 | 7.048 | 7.048 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LYS | 1 | 0.901 | 0.962 | 43.081 | -6.530 | -6.530 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | LEU | 0 | -0.002 | 0.004 | 37.048 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | VAL | 0 | -0.016 | 0.005 | 38.291 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | PHE | 0 | -0.042 | -0.041 | 31.771 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | GLU | -1 | -0.881 | -0.935 | 33.924 | 8.143 | 8.143 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.055 | -0.058 | 26.500 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | TYR | 0 | -0.057 | -0.077 | 27.332 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | TRP | 0 | -0.039 | -0.031 | 21.448 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ASP | -1 | -0.846 | -0.928 | 24.041 | 11.829 | 11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | CYS | 0 | -0.041 | -0.017 | 20.436 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | PRO | 0 | 0.062 | 0.047 | 19.598 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | TRP | 0 | -0.030 | -0.019 | 13.027 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | SER | 0 | -0.040 | -0.025 | 17.720 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLY | 0 | 0.018 | 0.000 | 20.429 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | SER | 0 | -0.025 | -0.003 | 23.095 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | 0.015 | -0.007 | 21.966 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | SER | 0 | -0.022 | -0.009 | 24.890 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ASP | -1 | -0.765 | -0.873 | 26.836 | 10.484 | 10.484 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | GLU | -1 | -0.892 | -0.942 | 29.147 | 8.225 | 8.225 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | -0.057 | -0.018 | 31.933 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | THR | 0 | 0.020 | 0.016 | 34.074 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | -0.019 | -0.016 | 37.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LYS | 1 | 0.909 | 0.933 | 39.417 | -7.499 | -7.499 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ASP | -1 | -0.776 | -0.872 | 41.788 | 6.453 | 6.453 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.922 | 0.941 | 42.455 | -7.069 | -7.069 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | GLU | -1 | -0.940 | -0.941 | 44.922 | 5.991 | 5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ASN | 0 | -0.057 | -0.062 | 46.456 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | TYR | 0 | -0.057 | -0.040 | 41.668 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | THR | 0 | -0.057 | -0.025 | 41.463 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | VAL | 0 | 0.009 | 0.006 | 36.593 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | -0.037 | -0.023 | 36.214 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | LYS | 1 | 0.881 | 0.961 | 30.033 | -9.584 | -9.584 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.880 | 0.945 | 31.586 | -8.726 | -8.726 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLY | 0 | 0.083 | 0.044 | 28.120 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLY | 0 | 0.020 | 0.002 | 26.853 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLY | 0 | -0.028 | -0.016 | 27.864 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | SER | 0 | -0.012 | -0.026 | 27.678 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | PRO | 0 | -0.047 | 0.001 | 24.482 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | SER | 0 | 0.002 | -0.015 | 23.927 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | GLY | 0 | -0.006 | -0.006 | 20.247 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | ALA | 0 | 0.002 | 0.009 | 17.204 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | MET | 0 | -0.033 | 0.005 | 19.098 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | GLY | 0 | -0.020 | -0.002 | 20.028 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASN | 0 | 0.006 | -0.003 | 21.275 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ILE | 0 | -0.021 | -0.013 | 23.532 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | PHE | 0 | -0.032 | -0.014 | 26.637 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ILE | 0 | 0.006 | -0.011 | 29.590 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | THR | 0 | 0.005 | 0.019 | 32.394 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | VAL | 0 | -0.001 | -0.011 | 35.322 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | VAL | 0 | 0.034 | 0.027 | 37.961 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.896 | 0.939 | 41.501 | -6.837 | -6.837 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LYS | 1 | 0.819 | 0.914 | 44.096 | -6.542 | -6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | SER | 0 | 0.053 | 0.035 | 47.247 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | -0.015 | -0.012 | 49.972 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | GLU | -1 | -0.946 | -0.960 | 53.342 | 5.772 | 5.772 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | HIS | 0 | -0.024 | -0.016 | 49.475 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | HIS | 0 | -0.026 | -0.037 | 47.312 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | HIS | 0 | -0.040 | -0.010 | 52.246 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | HIS | 0 | 0.031 | 0.005 | 50.147 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | HIS | 0 | -0.019 | -0.004 | 52.448 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | 0.002 | 0.013 | 55.373 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |