![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V5M61
Calculation Name: 5CWB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5CWB
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2265489.662254 |
---|---|
FMO2-HF: Nuclear repulsion | 2187900.467246 |
FMO2-HF: Total energy | -77589.195008 |
FMO2-MP2: Total energy | -77814.443699 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030404/ligand_interaction/ligand_F030404.png)
Ligand Interaction
![ligand interaction](./Kdata/F030404/ligand_interaction/ligand_interaction_F030404.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:5:ASP)
Summations of interaction energy for
fragment #1(A:5: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. |
106.316 | 109.514 | 0.029 | -1.543 | -1.684 | 0.007 |
Interaction energy analysis for fragmet #1(A:5: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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 7 | CYS | 0 | -0.082 | -0.019 | 3.264 | -10.059 | -6.861 | 0.029 | -1.543 | -1.684 | 0.007 |
4 | A | 8 | GLU | -1 | -0.789 | -0.868 | 4.826 | 22.599 | 22.599 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | GLU | -1 | -0.816 | -0.896 | 6.321 | 21.126 | 21.126 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | LYS | 1 | 0.770 | 0.862 | 7.427 | -24.699 | -24.699 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | ALA | 0 | 0.015 | 0.010 | 9.018 | -2.365 | -2.365 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ARG | 1 | 0.814 | 0.893 | 10.178 | -24.603 | -24.603 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ARG | 1 | 0.777 | 0.876 | 8.471 | -28.081 | -28.081 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | VAL | 0 | 0.009 | 0.002 | 13.020 | -1.286 | -1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ALA | 0 | 0.029 | 0.016 | 14.960 | -1.262 | -1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | GLU | -1 | -0.846 | -0.913 | 16.521 | 15.817 | 15.817 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | LYS | 1 | 0.758 | 0.880 | 17.528 | -15.725 | -15.725 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | VAL | 0 | 0.054 | 0.031 | 19.252 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLU | -1 | -0.806 | -0.873 | 20.999 | 12.027 | 12.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ARG | 1 | 0.734 | 0.843 | 17.483 | -15.879 | -15.879 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | LEU | 0 | 0.009 | 0.015 | 22.580 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LYS | 1 | 0.862 | 0.920 | 25.274 | -11.118 | -11.118 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ARG | 1 | 0.753 | 0.853 | 24.430 | -12.010 | -12.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | SER | 0 | -0.067 | -0.037 | 28.112 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | GLY | 0 | -0.034 | -0.017 | 29.990 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | THR | 0 | -0.079 | -0.035 | 26.997 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | SER | 0 | -0.040 | -0.053 | 29.697 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | GLU | -1 | -0.859 | -0.947 | 27.826 | 9.921 | 9.921 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASP | -1 | -0.909 | -0.950 | 26.909 | 10.560 | 10.560 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | GLU | -1 | -0.868 | -0.899 | 26.780 | 10.269 | 10.269 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | ILE | 0 | -0.044 | -0.025 | 23.025 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | ALA | 0 | 0.018 | 0.009 | 22.528 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | GLU | -1 | -0.882 | -0.920 | 22.288 | 11.789 | 11.789 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | GLU | -1 | -0.751 | -0.836 | 20.052 | 14.787 | 14.787 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | VAL | 0 | -0.008 | -0.010 | 17.320 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | ALA | 0 | 0.010 | 0.007 | 17.425 | 0.993 | 0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ARG | 1 | 0.764 | 0.848 | 17.020 | -14.817 | -14.817 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLU | -1 | -0.819 | -0.925 | 14.439 | 18.753 | 18.753 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ILE | 0 | 0.013 | 0.008 | 13.521 | 1.646 | 1.646 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | SER | 0 | -0.006 | -0.011 | 13.916 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | GLU | -1 | -0.865 | -0.917 | 12.899 | 19.665 | 19.665 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | VAL | 0 | -0.002 | 0.008 | 8.512 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ILE | 0 | -0.001 | -0.004 | 10.252 | 1.600 | 1.600 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ARG | 1 | 0.783 | 0.863 | 12.266 | -14.986 | -14.986 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | THR | 0 | 0.019 | 0.000 | 8.867 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LEU | 0 | -0.006 | 0.002 | 5.187 | 1.651 | 1.651 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | LYS | 1 | 0.902 | 0.958 | 8.707 | -16.718 | -16.718 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | GLU | -1 | -0.967 | -0.987 | 12.049 | 18.287 | 18.287 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | SER | 0 | -0.088 | -0.049 | 8.122 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | GLY | 0 | -0.042 | -0.017 | 9.707 | 1.889 | 1.889 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | SER | 0 | -0.066 | -0.035 | 7.423 | 2.203 | 2.203 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | SER | 0 | -0.046 | -0.046 | 9.394 | -1.548 | -1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | TYR | 0 | 0.076 | 0.015 | 10.642 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | GLU | -1 | -0.829 | -0.890 | 11.610 | 21.961 | 21.961 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | VAL | 0 | -0.027 | -0.005 | 5.598 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ILE | 0 | 0.002 | 0.004 | 8.150 | 1.240 | 1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | CYS | 0 | -0.074 | -0.034 | 9.939 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | GLH | 0 | -0.024 | -0.041 | 9.312 | -1.397 | -1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | VAL | 0 | 0.035 | 0.004 | 8.202 | -1.219 | -1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ALA | 0 | -0.005 | 0.009 | 11.713 | -1.258 | -1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ARG | 1 | 0.869 | 0.930 | 7.415 | -29.518 | -29.518 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ILE | 0 | -0.022 | -0.020 | 9.326 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | VAL | 0 | 0.028 | 0.008 | 12.363 | -1.230 | -1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | -0.003 | 0.011 | 14.208 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | GLU | -1 | -0.750 | -0.884 | 12.828 | 17.402 | 17.402 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ILE | 0 | -0.017 | 0.003 | 15.676 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | VAL | 0 | 0.018 | 0.007 | 18.240 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | GLU | -1 | -0.824 | -0.895 | 17.690 | 15.282 | 15.282 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ALA | 0 | -0.041 | -0.023 | 19.243 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | LEU | 0 | 0.001 | 0.023 | 21.027 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | LYS | 1 | 0.832 | 0.906 | 23.564 | -11.425 | -11.425 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ARG | 1 | 0.816 | 0.900 | 17.493 | -15.618 | -15.618 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | SER | 0 | -0.072 | -0.045 | 24.886 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | GLY | 0 | -0.045 | -0.019 | 27.134 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | THR | 0 | -0.059 | -0.027 | 26.879 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | SER | 0 | 0.005 | 0.004 | 29.103 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLU | -1 | -0.863 | -0.958 | 29.490 | 9.804 | 9.804 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ASP | -1 | -0.893 | -0.938 | 29.356 | 9.337 | 9.337 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLU | -1 | -0.728 | -0.842 | 27.756 | 10.645 | 10.645 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | ILE | 0 | -0.052 | -0.037 | 24.117 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | 0.002 | 0.001 | 25.335 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLU | -1 | -0.752 | -0.852 | 26.850 | 10.139 | 10.139 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.044 | -0.012 | 22.263 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | VAL | 0 | -0.036 | -0.031 | 20.887 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ALA | 0 | -0.021 | -0.001 | 22.525 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ARG | 1 | 0.848 | 0.896 | 23.920 | -11.573 | -11.573 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | VAL | 0 | -0.011 | 0.000 | 18.254 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | ILE | 0 | 0.002 | -0.001 | 19.332 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | -0.003 | -0.028 | 21.489 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | GLU | -1 | -0.747 | -0.835 | 20.079 | 12.452 | 12.452 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | -0.021 | 0.009 | 16.661 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ILE | 0 | -0.021 | -0.012 | 18.923 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ARG | 1 | 0.797 | 0.864 | 21.981 | -11.675 | -11.675 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | THR | 0 | -0.004 | 0.001 | 16.734 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | LEU | 0 | 0.006 | 0.001 | 15.564 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LYS | 1 | 0.889 | 0.957 | 19.109 | -12.146 | -12.146 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | GLU | -1 | -0.850 | -0.883 | 20.562 | 13.746 | 13.746 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | SER | 0 | -0.070 | -0.043 | 17.624 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLY | 0 | 0.006 | -0.012 | 19.724 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | SER | 0 | -0.037 | -0.005 | 18.468 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | SER | 0 | -0.032 | -0.037 | 21.192 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | 0.042 | -0.018 | 22.638 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLU | -1 | -0.838 | -0.893 | 22.468 | 13.195 | 13.195 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | 0.000 | 0.004 | 17.519 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | ILE | 0 | -0.016 | -0.005 | 19.066 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | CYS | 0 | -0.065 | -0.025 | 20.450 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | GLU | -1 | -0.812 | -0.883 | 18.335 | 14.599 | 14.599 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | VAL | 0 | 0.025 | 0.006 | 17.398 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | ALA | 0 | 0.007 | 0.012 | 19.988 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | ARG | 1 | 0.785 | 0.886 | 14.586 | -18.176 | -18.176 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | ILE | 0 | -0.018 | -0.012 | 14.928 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | VAL | 0 | 0.007 | -0.007 | 17.073 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | ALA | 0 | -0.003 | 0.011 | 19.451 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | GLU | -1 | -0.776 | -0.865 | 12.933 | 21.648 | 21.648 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | ILE | 0 | -0.012 | 0.003 | 17.716 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | VAL | 0 | 0.022 | 0.011 | 20.203 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | GLU | -1 | -0.809 | -0.903 | 18.242 | 15.531 | 15.531 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ALA | 0 | -0.019 | -0.011 | 18.164 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | LEU | 0 | -0.007 | 0.007 | 19.918 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | LYS | 1 | 0.804 | 0.873 | 23.399 | -11.043 | -11.043 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | ARG | 1 | 0.784 | 0.887 | 16.441 | -16.551 | -16.551 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | SER | 0 | -0.038 | -0.028 | 22.190 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | GLY | 0 | -0.038 | 0.009 | 24.180 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | THR | 0 | -0.046 | -0.057 | 26.818 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | SER | 0 | -0.055 | -0.060 | 29.153 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | GLU | -1 | -0.895 | -0.964 | 31.087 | 8.961 | 8.961 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | ASP | -1 | -0.768 | -0.867 | 32.354 | 8.864 | 8.864 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | GLU | -1 | -0.807 | -0.853 | 28.298 | 10.682 | 10.682 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ILE | 0 | -0.009 | -0.008 | 26.947 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ALA | 0 | -0.010 | -0.007 | 29.053 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLU | -1 | -0.795 | -0.864 | 31.633 | 8.714 | 8.714 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | ILE | 0 | 0.034 | 0.024 | 25.420 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | VAL | 0 | -0.029 | -0.016 | 26.000 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | ALA | 0 | -0.020 | -0.003 | 27.863 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ARG | 1 | 0.773 | 0.834 | 29.084 | -10.115 | -10.115 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | VAL | 0 | 0.033 | 0.019 | 23.616 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | ILE | 0 | -0.011 | -0.018 | 26.855 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | SER | 0 | -0.025 | -0.059 | 28.445 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | GLU | -1 | -0.779 | -0.836 | 25.858 | 10.512 | 10.512 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | VAL | 0 | -0.020 | 0.010 | 24.690 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | ILE | 0 | -0.025 | -0.013 | 27.370 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | ARG | 1 | 0.849 | 0.918 | 30.997 | -9.074 | -9.074 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | THR | 0 | 0.035 | -0.004 | 25.688 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | LEU | 0 | -0.022 | -0.010 | 26.402 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | LYS | 1 | 0.789 | 0.901 | 29.438 | -8.432 | -8.432 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | GLU | -1 | -0.880 | -0.915 | 28.471 | 10.340 | 10.340 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | SER | 0 | -0.086 | -0.049 | 27.978 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | GLY | 0 | 0.001 | -0.001 | 29.886 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | SER | 0 | -0.055 | -0.020 | 30.000 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | SER | 0 | -0.049 | -0.048 | 31.943 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | TYR | 0 | 0.045 | 0.002 | 33.590 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | GLU | -1 | -0.868 | -0.924 | 34.808 | 8.553 | 8.553 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | VAL | 0 | 0.068 | 0.041 | 28.761 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ILE | 0 | -0.017 | 0.002 | 29.823 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | LYS | 1 | 0.788 | 0.888 | 30.889 | -8.223 | -8.223 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | GLU | -1 | -0.931 | -0.967 | 29.243 | 10.156 | 10.156 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | VAL | 0 | 0.013 | 0.001 | 26.876 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLN | 0 | -0.088 | -0.050 | 28.735 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | ARG | 1 | 0.805 | 0.872 | 22.083 | -12.878 | -12.878 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ILE | 0 | 0.011 | -0.006 | 23.360 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | VAL | 0 | -0.015 | -0.015 | 25.080 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | GLU | -1 | -0.824 | -0.885 | 26.422 | 11.066 | 11.066 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | GLU | -1 | -0.732 | -0.856 | 19.676 | 15.090 | 15.090 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | ILE | 0 | 0.000 | 0.017 | 23.390 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | VAL | 0 | 0.004 | 0.000 | 25.287 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | GLU | -1 | -0.837 | -0.915 | 24.185 | 10.988 | 10.988 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ALA | 0 | 0.012 | 0.018 | 22.005 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | LEU | 0 | 0.005 | 0.012 | 23.388 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | LYS | 1 | 0.851 | 0.909 | 26.752 | -10.645 | -10.645 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ARG | 1 | 0.735 | 0.847 | 19.941 | -14.708 | -14.708 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | SER | 0 | -0.069 | -0.030 | 24.177 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | GLY | 0 | -0.048 | -0.018 | 25.591 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | THR | 0 | -0.079 | -0.036 | 28.145 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | -0.008 | -0.001 | 30.663 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | GLU | -1 | -0.826 | -0.931 | 34.006 | 9.083 | 9.083 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | ASP | -1 | -0.848 | -0.923 | 35.591 | 7.762 | 7.762 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | GLU | -1 | -0.852 | -0.900 | 31.294 | 9.657 | 9.657 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | ILE | 0 | 0.019 | 0.002 | 30.476 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ASN | 0 | -0.085 | -0.065 | 32.870 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | GLU | -1 | -0.833 | -0.868 | 36.009 | 7.723 | 7.723 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ILE | 0 | 0.071 | 0.043 | 29.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | VAL | 0 | -0.031 | -0.019 | 32.122 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | ARG | 1 | 0.679 | 0.806 | 34.088 | -7.944 | -7.944 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | ARG | 1 | 0.748 | 0.829 | 34.947 | -8.773 | -8.773 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | VAL | 0 | 0.050 | 0.023 | 30.495 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LYS | 1 | 0.929 | 0.951 | 33.707 | -8.903 | -8.903 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | -0.043 | -0.016 | 35.879 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | GLU | -1 | -0.756 | -0.819 | 32.986 | 8.629 | 8.629 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | VAL | 0 | 0.002 | 0.011 | 32.479 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.814 | -0.911 | 35.158 | 8.085 | 8.085 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ARG | 1 | 0.838 | 0.932 | 38.543 | -7.862 | -7.862 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | THR | 0 | 0.054 | 0.031 | 33.628 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | LEU | 0 | -0.027 | -0.005 | 35.280 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | LYS | 1 | 0.855 | 0.913 | 37.772 | -7.465 | -7.465 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | GLU | -1 | -0.839 | -0.910 | 38.653 | 7.786 | 7.786 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | SER | 0 | -0.028 | -0.018 | 36.543 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | GLY | 0 | 0.010 | 0.018 | 38.762 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | SER | 0 | -0.017 | -0.011 | 40.525 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |