![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17LKZ
Calculation Name: 3JWI-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3JWI
Chain ID: B
UniProt ID: A3DJ37
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2356632.588484 |
---|---|
FMO2-HF: Nuclear repulsion | 2276847.417018 |
FMO2-HF: Total energy | -79785.171465 |
FMO2-MP2: Total energy | -80022.457502 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029283/ligand_interaction/ligand_F029283.png)
Ligand Interaction
![ligand interaction](./Kdata/F029283/ligand_interaction/ligand_interaction_F029283.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(B:12:ASN)
Summations of interaction energy for
fragment #1(B:12:ASN)
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. |
-11.708 | -11.799 | 9.827 | -4.024 | -5.713 | 0.028 |
Interaction energy analysis for fragmet #1(B:12:ASN)
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 | B | 14 | ASN | 0 | 0.027 | -0.001 | 2.943 | -1.797 | 0.115 | 0.033 | -0.743 | -1.201 | 0.000 |
4 | B | 15 | GLN | 0 | -0.020 | -0.007 | 2.346 | -0.042 | 0.860 | 1.091 | -0.673 | -1.321 | 0.002 |
5 | B | 16 | GLN | 0 | 0.041 | 0.020 | 1.867 | -10.357 | -13.327 | 8.704 | -2.604 | -3.130 | 0.026 |
6 | B | 17 | ARG | 1 | 0.884 | 0.963 | 5.589 | -2.164 | -2.099 | -0.001 | -0.004 | -0.061 | 0.000 |
7 | B | 18 | LEU | 0 | 0.003 | -0.019 | 7.677 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 19 | GLY | 0 | 0.007 | 0.009 | 7.953 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 20 | THR | 0 | 0.009 | -0.012 | 9.188 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 21 | VAL | 0 | -0.005 | 0.008 | 11.339 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 22 | VAL | 0 | 0.001 | -0.002 | 12.780 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 23 | ALA | 0 | 0.007 | 0.009 | 13.188 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 24 | VAL | 0 | 0.015 | 0.001 | 15.028 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 25 | LEU | 0 | -0.012 | -0.012 | 16.716 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 26 | LYS | 1 | 0.802 | 0.879 | 17.601 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 27 | SER | 0 | -0.017 | 0.002 | 19.006 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 28 | VAL | 0 | -0.066 | -0.026 | 20.758 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 29 | ASN | 0 | -0.067 | -0.030 | 23.045 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 30 | ALA | 0 | -0.001 | 0.012 | 22.076 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 31 | LYS | 1 | 0.888 | 0.929 | 22.952 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 32 | LYS | 1 | 0.832 | 0.917 | 24.816 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 33 | VAL | 0 | 0.020 | -0.006 | 19.457 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 34 | ILE | 0 | -0.006 | 0.006 | 22.776 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 35 | ASP | -1 | -0.822 | -0.907 | 16.560 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 36 | LEU | 0 | -0.018 | -0.018 | 19.815 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 37 | GLY | 0 | 0.030 | 0.005 | 19.444 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 38 | CYS | 0 | -0.048 | -0.011 | 16.920 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 39 | GLY | 0 | 0.047 | 0.043 | 15.763 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 40 | GLU | -1 | -0.851 | -0.937 | 14.241 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 41 | GLY | 0 | 0.061 | 0.030 | 15.511 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 42 | ASN | 0 | -0.005 | -0.022 | 9.798 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 43 | LEU | 0 | 0.058 | 0.039 | 11.946 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 44 | LEU | 0 | 0.074 | 0.032 | 13.250 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 45 | SER | 0 | -0.074 | -0.030 | 13.015 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 46 | LEU | 0 | -0.024 | -0.016 | 9.034 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 47 | LEU | 0 | 0.056 | 0.036 | 13.537 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 48 | LEU | 0 | 0.030 | 0.028 | 16.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 49 | LYS | 1 | 0.939 | 0.971 | 11.619 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 50 | ASP | -1 | -0.764 | -0.822 | 16.888 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 51 | LYS | 1 | 0.826 | 0.895 | 18.663 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 52 | SER | 0 | -0.029 | -0.026 | 20.747 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 53 | PHE | 0 | -0.010 | 0.009 | 17.524 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 54 | GLU | -1 | -0.825 | -0.906 | 22.741 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 55 | GLN | 0 | -0.046 | -0.025 | 25.364 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 56 | ILE | 0 | -0.007 | 0.007 | 19.635 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 57 | THR | 0 | 0.019 | -0.003 | 22.731 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 58 | GLY | 0 | -0.001 | 0.012 | 20.759 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 59 | VAL | 0 | -0.016 | -0.010 | 21.442 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 60 | ASP | -1 | -0.764 | -0.889 | 19.889 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 61 | VAL | 0 | 0.050 | 0.023 | 22.644 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 62 | SER | 0 | -0.029 | -0.010 | 22.961 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 63 | TYR | 0 | 0.087 | 0.019 | 24.069 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 64 | SER | 0 | -0.009 | 0.003 | 24.403 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 65 | VAL | 0 | -0.024 | -0.003 | 18.757 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 66 | LEU | 0 | 0.028 | 0.005 | 20.532 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 67 | GLU | -1 | -0.822 | -0.890 | 22.602 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 68 | ARG | 1 | 0.893 | 0.935 | 18.181 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 69 | ALA | 0 | -0.003 | 0.014 | 18.147 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 70 | LYS | 1 | 0.831 | 0.907 | 19.195 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 71 | ASP | -1 | -0.894 | -0.949 | 20.723 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 72 | ARG | 1 | 0.791 | 0.886 | 13.320 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 73 | LEU | 0 | -0.093 | -0.056 | 16.534 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 74 | LYS | 1 | 0.914 | 0.964 | 18.781 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 75 | ILE | 0 | 0.023 | 0.000 | 21.926 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 76 | ASP | -1 | -0.896 | -0.947 | 24.263 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 77 | ARG | 1 | 0.910 | 0.954 | 25.355 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 78 | LEU | 0 | -0.032 | 0.014 | 21.843 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 79 | PRO | 0 | 0.026 | 0.001 | 25.383 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 80 | GLU | -1 | -0.886 | -0.933 | 27.979 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 81 | MET | 0 | -0.010 | -0.019 | 27.328 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 82 | GLN | 0 | 0.020 | -0.004 | 21.270 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 83 | ARG | 1 | 0.973 | 0.979 | 25.185 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 84 | LYS | 1 | 0.910 | 0.974 | 27.069 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 85 | ARG | 1 | 0.748 | 0.860 | 20.923 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 86 | ILE | 0 | -0.036 | -0.012 | 20.247 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 87 | SER | 0 | 0.010 | 0.022 | 24.258 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 88 | LEU | 0 | -0.007 | -0.007 | 20.822 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 89 | PHE | 0 | -0.022 | -0.011 | 24.832 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 90 | GLN | 0 | -0.010 | -0.006 | 25.487 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 91 | SER | 0 | -0.028 | -0.046 | 26.910 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 92 | SER | 0 | 0.017 | 0.005 | 26.806 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 93 | LEU | 0 | 0.019 | 0.011 | 22.913 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 94 | VAL | 0 | 0.030 | 0.016 | 27.532 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 95 | TYR | 0 | -0.023 | -0.003 | 30.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 96 | ARG | 1 | 0.893 | 0.940 | 31.739 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 97 | ASP | -1 | -0.745 | -0.834 | 30.556 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 98 | LYS | 1 | 1.000 | 0.991 | 32.033 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 99 | ARG | 1 | 0.797 | 0.878 | 30.511 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 100 | PHE | 0 | -0.006 | -0.023 | 27.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 101 | SER | 0 | -0.001 | 0.007 | 29.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 102 | GLY | 0 | -0.001 | -0.001 | 31.321 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 103 | TYR | 0 | -0.033 | -0.004 | 25.781 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 104 | ASP | -1 | -0.796 | -0.880 | 25.565 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 105 | ALA | 0 | -0.034 | -0.035 | 22.262 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 106 | ALA | 0 | 0.007 | 0.012 | 22.474 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 107 | THR | 0 | -0.079 | -0.064 | 16.918 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 108 | VAL | 0 | 0.016 | -0.006 | 18.339 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 109 | ILE | 0 | -0.026 | -0.024 | 11.835 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 110 | GLU | -1 | -0.832 | -0.911 | 11.162 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 111 | VAL | 0 | 0.006 | 0.006 | 14.605 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 112 | ILE | 0 | 0.007 | -0.008 | 18.186 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 113 | GLU | -1 | -0.809 | -0.875 | 15.490 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 114 | HIS | 0 | -0.068 | -0.030 | 15.490 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 115 | LEU | 0 | -0.095 | -0.032 | 20.775 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 116 | ASP | -1 | -0.792 | -0.887 | 24.165 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 117 | GLU | -1 | -0.867 | -0.956 | 27.345 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 118 | ASN | 0 | -0.062 | -0.032 | 29.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 119 | ARG | 1 | 0.890 | 0.926 | 27.220 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 120 | LEU | 0 | 0.039 | 0.042 | 24.225 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 121 | GLN | 0 | 0.049 | 0.030 | 27.311 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 122 | ALA | 0 | -0.024 | -0.016 | 30.658 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 123 | PHE | 0 | 0.031 | 0.009 | 22.358 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 124 | GLU | -1 | -0.761 | -0.857 | 27.549 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 125 | LYS | 1 | 0.910 | 0.964 | 28.732 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 126 | VAL | 0 | -0.011 | 0.000 | 29.042 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 127 | LEU | 0 | -0.007 | 0.006 | 23.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 128 | PHE | 0 | 0.046 | 0.007 | 24.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 129 | GLU | -1 | -0.879 | -0.933 | 29.829 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 130 | PHE | 0 | -0.093 | -0.056 | 32.260 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 131 | THR | 0 | -0.086 | -0.044 | 28.012 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 132 | ARG | 1 | 0.782 | 0.899 | 30.264 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 133 | PRO | 0 | 0.043 | 0.035 | 26.075 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 134 | GLN | 0 | 0.040 | 0.019 | 27.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 135 | THR | 0 | 0.013 | -0.008 | 22.173 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 136 | VAL | 0 | -0.009 | 0.001 | 22.314 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 137 | ILE | 0 | -0.027 | -0.004 | 16.420 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 138 | VAL | 0 | -0.001 | 0.002 | 18.308 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 139 | SER | 0 | -0.043 | -0.038 | 13.010 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 140 | THR | 0 | 0.001 | -0.013 | 14.946 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 141 | PRO | 0 | 0.038 | 0.022 | 12.608 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 142 | ASN | 0 | -0.040 | -0.012 | 14.012 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 143 | LYS | 1 | 0.875 | 0.927 | 15.506 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 144 | GLU | -1 | -0.801 | -0.882 | 17.988 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 145 | TYR | 0 | 0.039 | 0.028 | 10.049 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 146 | ASN | 0 | 0.018 | -0.025 | 12.222 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 147 | PHE | 0 | -0.045 | -0.008 | 14.588 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 148 | HIS | 1 | 0.897 | 0.967 | 16.890 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 149 | TYR | 0 | -0.039 | -0.029 | 12.030 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 150 | GLN | 0 | -0.053 | -0.022 | 8.996 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 151 | ASN | 0 | -0.043 | 0.005 | 13.704 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 152 | LEU | 0 | 0.057 | 0.009 | 17.455 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 153 | PHE | 0 | -0.136 | -0.083 | 18.849 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 154 | GLU | -1 | -0.844 | -0.919 | 15.704 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 155 | GLY | 0 | -0.063 | -0.014 | 19.913 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 156 | ASN | 0 | 0.011 | 0.001 | 20.758 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 157 | LEU | 0 | 0.074 | 0.055 | 21.057 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 158 | ARG | 1 | 0.856 | 0.932 | 22.936 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 159 | HIS | 0 | 0.048 | 0.017 | 18.949 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 160 | ARG | 1 | 0.851 | 0.914 | 20.807 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 161 | ASP | -1 | -0.805 | -0.896 | 19.102 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 162 | HIS | 0 | -0.027 | -0.039 | 12.595 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 163 | ARG | 1 | 0.879 | 0.917 | 17.724 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 164 | PHE | 0 | -0.008 | -0.013 | 16.084 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 165 | GLU | -1 | -0.775 | -0.848 | 14.500 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 166 | TRP | 0 | 0.026 | 0.007 | 18.820 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 167 | THR | 0 | -0.029 | -0.045 | 19.353 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 168 | ARG | 1 | 0.824 | 0.882 | 18.527 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 169 | LYS | 1 | 0.936 | 0.969 | 21.105 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 170 | GLU | -1 | -0.819 | -0.863 | 23.582 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 171 | PHE | 0 | -0.018 | 0.001 | 19.198 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 172 | GLU | -1 | -0.864 | -0.936 | 22.540 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 173 | THR | 0 | -0.052 | -0.049 | 24.375 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 174 | TRP | 0 | -0.032 | -0.024 | 22.717 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 175 | ALA | 0 | 0.014 | -0.008 | 23.668 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 176 | VAL | 0 | 0.028 | 0.019 | 25.806 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 177 | LYS | 1 | 0.876 | 0.938 | 28.815 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 178 | VAL | 0 | -0.042 | -0.025 | 26.739 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 179 | ALA | 0 | -0.020 | -0.010 | 28.075 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 180 | GLU | -1 | -0.919 | -0.966 | 29.951 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 181 | LYS | 1 | 0.787 | 0.895 | 31.736 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 182 | TYR | 0 | -0.021 | -0.015 | 30.613 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 183 | GLY | 0 | 0.041 | 0.040 | 33.479 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 184 | TYR | 0 | -0.073 | -0.045 | 27.868 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 185 | SER | 0 | -0.017 | 0.003 | 28.137 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 186 | VAL | 0 | 0.025 | -0.002 | 23.280 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 187 | ARG | 1 | 0.946 | 0.987 | 19.550 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 188 | PHE | 0 | 0.025 | 0.009 | 19.693 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 189 | LEU | 0 | -0.043 | -0.031 | 14.610 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 190 | GLN | 0 | 0.025 | 0.012 | 13.792 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 191 | ILE | 0 | -0.015 | -0.011 | 7.864 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 192 | GLY | 0 | 0.073 | 0.021 | 6.681 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 193 | GLU | -1 | -0.966 | -0.986 | 7.224 | 1.621 | 1.621 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 194 | ILE | 0 | -0.037 | -0.020 | 9.297 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 195 | ASP | -1 | -0.792 | -0.857 | 12.936 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 196 | ASP | -1 | -0.913 | -0.967 | 15.636 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 197 | GLU | -1 | -0.935 | -0.960 | 19.038 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 198 | PHE | 0 | -0.079 | -0.056 | 16.575 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 199 | GLY | 0 | 0.026 | 0.014 | 16.196 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 200 | SER | 0 | -0.006 | 0.001 | 11.074 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 201 | PRO | 0 | 0.013 | 0.018 | 8.127 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 202 | THR | 0 | -0.052 | -0.032 | 9.867 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 203 | GLN | 0 | -0.008 | 0.009 | 12.060 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 204 | MET | 0 | 0.000 | -0.019 | 12.497 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 205 | GLY | 0 | 0.015 | 0.023 | 16.243 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 206 | VAL | 0 | -0.055 | -0.034 | 18.321 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 207 | PHE | 0 | 0.003 | -0.005 | 20.873 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 208 | THR | 0 | -0.023 | -0.016 | 24.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 209 | LEU | 0 | 0.002 | 0.023 | 26.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |