FMODB ID: 2211R
Calculation Name: 5J09-J-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5J09
Chain ID: J
UniProt ID: A0A023
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 176 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1858705.190523 |
---|---|
FMO2-HF: Nuclear repulsion | 1789209.779325 |
FMO2-HF: Total energy | -69495.411198 |
FMO2-MP2: Total energy | -69702.998654 |
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(J:46:ARG)
Summations of interaction energy for
fragment #1(J:46:ARG)
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. |
124.429 | 131.945 | 7.196 | -4.381 | -10.331 | -0.03 |
Interaction energy analysis for fragmet #1(J:46:ARG)
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 | J | 48 | TYR | 0 | -0.010 | -0.006 | 2.473 | -22.015 | -16.634 | 7.043 | -3.730 | -8.694 | -0.026 |
4 | J | 49 | THR | 0 | -0.019 | -0.026 | 4.799 | 8.316 | 8.424 | -0.001 | -0.009 | -0.099 | 0.000 |
5 | J | 50 | LEU | 0 | 0.043 | 0.033 | 7.798 | -0.994 | -0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | J | 51 | ARG | 1 | 0.916 | 0.958 | 10.608 | 20.051 | 20.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | J | 52 | LEU | 0 | 0.039 | 0.030 | 13.580 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | J | 53 | THR | 0 | -0.071 | -0.051 | 16.855 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | J | 54 | ARG | 1 | 1.024 | 1.034 | 20.344 | 12.013 | 12.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | J | 55 | GLN | 0 | 0.000 | -0.021 | 23.950 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | J | 56 | PHE | 0 | -0.013 | -0.004 | 27.318 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | J | 57 | GLN | 0 | 0.039 | 0.026 | 30.886 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | J | 58 | PHE | 0 | -0.009 | -0.007 | 34.168 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | J | 59 | LYS | 1 | 0.959 | 0.970 | 35.916 | 7.450 | 7.450 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | J | 60 | ILE | 0 | 0.005 | 0.028 | 38.740 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | J | 61 | ASN | 0 | -0.012 | -0.015 | 41.769 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | J | 62 | LYS | 1 | 0.964 | 1.000 | 45.266 | 6.058 | 6.058 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | J | 63 | GLN | 0 | 0.004 | -0.010 | 48.297 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | J | 64 | THR | 0 | -0.053 | -0.029 | 50.347 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | J | 65 | THR | 0 | 0.017 | 0.017 | 52.252 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | J | 66 | SER | 0 | 0.022 | 0.004 | 53.605 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | J | 67 | VAL | 0 | 0.005 | -0.002 | 54.353 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | J | 68 | GLY | 0 | 0.038 | 0.027 | 54.750 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | J | 69 | ASN | 0 | -0.038 | -0.007 | 54.584 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | J | 70 | LEU | 0 | 0.005 | 0.008 | 47.448 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | J | 71 | ILE | 0 | 0.004 | 0.010 | 48.337 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | J | 72 | PHE | 0 | -0.027 | -0.028 | 43.254 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | J | 73 | ASN | 0 | 0.007 | -0.006 | 42.648 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | J | 74 | ALA | 0 | -0.036 | -0.030 | 37.978 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | J | 75 | ASP | -1 | -0.798 | -0.901 | 35.680 | -8.588 | -8.588 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | J | 76 | TYR | 0 | -0.055 | -0.035 | 31.252 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | J | 77 | ILE | 0 | -0.004 | 0.005 | 26.948 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | J | 78 | THR | 0 | -0.019 | 0.004 | 26.737 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | J | 79 | PHE | 0 | -0.044 | -0.037 | 21.859 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | J | 80 | ALA | 0 | 0.046 | 0.033 | 21.656 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | J | 81 | LEU | 0 | 0.012 | 0.007 | 15.392 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | J | 82 | ASP | -1 | -0.853 | -0.949 | 19.310 | -13.253 | -13.253 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | J | 83 | ASP | -1 | -0.843 | -0.906 | 22.007 | -11.974 | -11.974 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | J | 84 | PHE | 0 | -0.128 | -0.089 | 19.507 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | J | 85 | LEU | 0 | -0.011 | -0.006 | 16.612 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | J | 86 | GLN | 0 | 0.034 | 0.034 | 20.382 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | J | 87 | ALA | 0 | -0.019 | -0.009 | 20.763 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | J | 88 | VAL | 0 | -0.043 | -0.022 | 15.295 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | J | 89 | PRO | 0 | 0.051 | 0.038 | 16.243 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | J | 90 | ASN | 0 | 0.049 | 0.018 | 16.963 | -1.546 | -1.546 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | J | 91 | PRO | 0 | 0.025 | -0.013 | 12.053 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | J | 92 | HIS | 0 | 0.035 | 0.013 | 12.813 | -1.803 | -1.803 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | J | 93 | THR | 0 | -0.045 | -0.008 | 14.977 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | J | 94 | LEU | 0 | -0.016 | -0.001 | 10.153 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | J | 95 | ASN | 0 | 0.030 | 0.027 | 9.766 | 1.962 | 1.962 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | J | 96 | PHE | 0 | -0.100 | -0.062 | 5.251 | -2.453 | -2.453 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | J | 97 | GLU | -1 | -0.849 | -0.906 | 9.478 | -17.708 | -17.708 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | J | 98 | ASP | -1 | -0.833 | -0.924 | 9.810 | -18.729 | -18.729 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | J | 99 | TYR | 0 | -0.066 | -0.082 | 10.163 | -2.486 | -2.486 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | J | 100 | ARG | 1 | 0.886 | 0.932 | 9.476 | 23.431 | 23.431 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | J | 101 | ILE | 0 | 0.023 | 0.025 | 12.812 | -1.417 | -1.417 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | J | 102 | LYS | 1 | 0.891 | 0.976 | 12.098 | 20.598 | 20.598 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | J | 103 | LEU | 0 | -0.065 | -0.052 | 14.380 | 0.990 | 0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | J | 104 | ALA | 0 | 0.044 | 0.035 | 17.106 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | J | 105 | LYS | 1 | 0.908 | 0.948 | 19.838 | 15.020 | 15.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | J | 106 | MET | 0 | 0.015 | 0.033 | 22.091 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | J | 107 | GLU | -1 | -0.905 | -0.954 | 25.662 | -11.386 | -11.386 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | J | 108 | MET | 0 | -0.017 | 0.021 | 27.598 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | J | 109 | ARG | 1 | 0.850 | 0.910 | 29.358 | 10.130 | 10.130 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | J | 110 | PRO | 0 | 0.042 | 0.030 | 33.220 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | J | 111 | THR | 0 | 0.016 | -0.006 | 35.889 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | J | 112 | GLY | 0 | -0.017 | -0.013 | 37.857 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | J | 113 | GLY | 0 | 0.004 | 0.008 | 40.783 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | J | 114 | HIS | 0 | -0.018 | 0.009 | 41.031 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | J | 115 | TYR | 0 | 0.025 | 0.015 | 41.635 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | J | 116 | THR | 0 | 0.026 | -0.004 | 38.340 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | J | 117 | VAL | 0 | -0.030 | -0.017 | 41.369 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | J | 118 | GLN | 0 | -0.006 | 0.010 | 44.501 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | J | 119 | SER | 0 | -0.040 | -0.032 | 44.822 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | J | 120 | ASP | -1 | -0.795 | -0.901 | 43.905 | -6.812 | -6.812 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | J | 121 | GLY | 0 | 0.005 | 0.006 | 44.504 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | J | 122 | PHE | 0 | -0.050 | -0.051 | 40.267 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | J | 123 | GLY | 0 | 0.089 | 0.063 | 39.499 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | J | 124 | HIS | 0 | -0.077 | -0.077 | 36.445 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | J | 125 | THR | 0 | 0.011 | 0.023 | 31.297 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | J | 126 | ALA | 0 | 0.043 | 0.011 | 31.608 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | J | 127 | VAL | 0 | -0.045 | -0.028 | 25.216 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | J | 128 | ILE | 0 | 0.014 | 0.016 | 28.555 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | J | 129 | GLN | 0 | -0.084 | -0.055 | 23.064 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | J | 130 | ASP | -1 | -0.776 | -0.900 | 26.458 | -9.666 | -9.666 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | J | 131 | SER | 0 | 0.043 | 0.008 | 28.857 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | J | 132 | ARG | 1 | 0.961 | 1.007 | 31.420 | 9.054 | 9.054 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | J | 133 | ILE | 0 | -0.061 | -0.028 | 30.066 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | J | 134 | THR | 0 | -0.001 | -0.030 | 32.656 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | J | 135 | ARG | 1 | 0.933 | 0.986 | 34.882 | 7.953 | 7.953 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | J | 136 | PHE | 0 | -0.053 | -0.032 | 35.198 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | J | 137 | LYS | 1 | 0.922 | 0.981 | 36.841 | 8.316 | 8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | J | 138 | THR | 0 | -0.033 | -0.010 | 38.785 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | J | 139 | THR | 0 | 0.008 | 0.000 | 42.289 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | J | 140 | ALA | 0 | -0.025 | -0.002 | 45.081 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | J | 141 | ASP | -1 | -0.826 | -0.908 | 46.364 | -6.660 | -6.660 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | J | 142 | GLN | 0 | -0.042 | -0.032 | 43.760 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | J | 143 | THR | 0 | 0.058 | 0.024 | 48.001 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | J | 144 | GLN | 0 | 0.007 | 0.010 | 46.264 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | J | 145 | ASP | -1 | -0.750 | -0.840 | 40.760 | -7.859 | -7.859 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | J | 146 | PRO | 0 | -0.003 | -0.004 | 40.370 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | J | 147 | LEU | 0 | -0.036 | -0.034 | 35.097 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | J | 148 | ALA | 0 | -0.039 | 0.002 | 37.277 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | J | 149 | PRO | 0 | 0.005 | -0.007 | 38.774 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | J | 150 | PHE | 0 | -0.061 | -0.019 | 33.918 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | J | 151 | ASP | -1 | -0.858 | -0.931 | 30.839 | -9.469 | -9.469 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | J | 152 | GLY | 0 | -0.021 | -0.005 | 30.770 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | J | 153 | ALA | 0 | 0.004 | 0.018 | 31.687 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | J | 154 | LYS | 1 | 0.871 | 0.931 | 28.588 | 10.216 | 10.216 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | J | 155 | LYS | 1 | 0.989 | 1.004 | 34.117 | 7.925 | 7.925 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | J | 156 | TRP | 0 | -0.102 | -0.029 | 34.450 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | J | 157 | PHE | 0 | 0.034 | 0.006 | 36.429 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | J | 158 | VAL | 0 | 0.096 | 0.058 | 38.191 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | J | 159 | SER | 0 | 0.018 | 0.043 | 39.274 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | J | 160 | ARG | 1 | 0.956 | 0.967 | 36.433 | 7.844 | 7.844 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | J | 161 | GLY | 0 | 0.018 | 0.017 | 34.296 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | J | 162 | PHE | 0 | -0.043 | -0.033 | 29.441 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | J | 163 | LYS | 1 | 0.978 | 0.988 | 23.305 | 12.329 | 12.329 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | J | 164 | ARG | 1 | 0.811 | 0.904 | 26.383 | 10.525 | 10.525 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | J | 165 | LEU | 0 | -0.026 | -0.018 | 20.009 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | J | 166 | LEU | 0 | 0.008 | 0.008 | 21.804 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | J | 167 | ARG | 1 | 0.959 | 0.971 | 18.219 | 12.879 | 12.879 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | J | 168 | PRO | 0 | -0.001 | 0.014 | 19.475 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | J | 169 | LYS | 1 | 0.953 | 0.965 | 18.076 | 13.746 | 13.746 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | J | 170 | PRO | 0 | 0.053 | 0.049 | 18.759 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | J | 189 | ASN | 0 | 0.125 | 0.044 | 12.975 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | J | 190 | SER | 0 | 0.015 | -0.021 | 16.075 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | J | 191 | ALA | 0 | 0.005 | 0.009 | 17.096 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | J | 192 | ARG | 1 | 0.940 | 0.988 | 15.626 | 13.831 | 13.831 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | J | 193 | THR | 0 | -0.080 | -0.051 | 12.806 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | J | 194 | GLY | 0 | 0.010 | -0.013 | 14.266 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | J | 195 | TRP | 0 | -0.076 | -0.034 | 7.530 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | J | 196 | ILE | 0 | -0.007 | 0.020 | 12.954 | 1.160 | 1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | J | 197 | PRO | 0 | 0.097 | 0.051 | 14.178 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | J | 198 | LEU | 0 | -0.014 | -0.021 | 12.275 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | J | 199 | GLN | 0 | 0.014 | 0.019 | 16.140 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | J | 200 | GLY | 0 | 0.026 | 0.011 | 19.592 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | J | 201 | GLY | 0 | 0.062 | 0.036 | 21.573 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | J | 202 | PRO | 0 | -0.015 | -0.013 | 24.131 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | J | 203 | ASN | 0 | -0.042 | -0.036 | 25.636 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | J | 204 | SER | 0 | 0.019 | 0.013 | 22.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | J | 205 | ALA | 0 | 0.047 | 0.040 | 22.875 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | J | 206 | GLY | 0 | 0.046 | 0.022 | 19.187 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | J | 207 | THR | 0 | -0.010 | 0.008 | 17.501 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | J | 208 | LYS | 1 | 0.958 | 0.985 | 19.718 | 11.075 | 11.075 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | J | 209 | VAL | 0 | -0.027 | 0.009 | 20.524 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | J | 210 | ARG | 1 | 0.815 | 0.886 | 22.207 | 11.311 | 11.311 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | J | 211 | HIS | 0 | -0.024 | -0.016 | 18.849 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | J | 212 | TYR | 0 | 0.023 | 0.007 | 23.229 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | J | 213 | GLY | 0 | 0.105 | 0.019 | 24.540 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | J | 214 | ILE | 0 | -0.114 | -0.035 | 26.936 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | J | 215 | ALA | 0 | 0.060 | 0.035 | 28.958 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | J | 216 | PHE | 0 | -0.027 | -0.035 | 32.492 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | J | 217 | SER | 0 | 0.041 | -0.006 | 34.817 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | J | 218 | PHE | 0 | -0.014 | -0.028 | 38.302 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | J | 219 | PRO | 0 | 0.018 | 0.024 | 41.057 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | J | 220 | GLN | 0 | -0.035 | -0.010 | 44.525 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | J | 221 | PRO | 0 | 0.021 | 0.023 | 44.359 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | J | 222 | GLU | -1 | -0.840 | -0.926 | 47.156 | -5.936 | -5.936 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | J | 223 | GLN | 0 | -0.029 | -0.035 | 48.165 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | J | 224 | THR | 0 | -0.026 | -0.020 | 43.889 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | J | 225 | ILE | 0 | 0.021 | 0.040 | 39.946 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | J | 226 | THR | 0 | -0.014 | -0.016 | 37.810 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | J | 227 | TYR | 0 | -0.035 | -0.048 | 34.413 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | J | 228 | VAL | 0 | 0.024 | 0.007 | 30.072 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | J | 229 | THR | 0 | 0.002 | -0.003 | 28.358 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | J | 230 | LYS | 1 | 0.960 | 0.987 | 21.329 | 13.393 | 13.393 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | J | 231 | LEU | 0 | 0.000 | 0.007 | 23.673 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | J | 232 | THR | 0 | -0.101 | -0.063 | 17.597 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | J | 233 | LEU | 0 | 0.041 | 0.027 | 16.950 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | J | 234 | TYR | 0 | -0.019 | -0.025 | 13.108 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | J | 235 | VAL | 0 | 0.024 | 0.009 | 12.133 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | J | 236 | GLN | 0 | 0.017 | 0.019 | 8.501 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | J | 237 | PHE | 0 | 0.082 | 0.035 | 7.124 | 3.302 | 3.302 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | J | 238 | ARG | 1 | 0.847 | 0.941 | 4.277 | 17.287 | 17.413 | -0.001 | -0.053 | -0.071 | 0.000 |
176 | J | 239 | GLN | 0 | 0.079 | 0.045 | 2.776 | -7.996 | -6.095 | 0.155 | -0.589 | -1.467 | -0.004 |