FMODB ID: NNKVQ
Calculation Name: 4J2P-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4J2P
Chain ID: A
UniProt ID: P09142
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 228 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2974383.561088 |
---|---|
FMO2-HF: Nuclear repulsion | 2881858.939765 |
FMO2-HF: Total energy | -92524.621323 |
FMO2-MP2: Total energy | -92793.431482 |
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(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-8.209 | -3.243 | 8.755 | -4.63 | -9.091 | -0.011 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | LYS | 1 | 0.904 | 0.961 | 3.133 | -1.779 | 1.640 | 0.089 | -1.908 | -1.599 | 0.000 |
4 | A | 4 | TRP | 0 | 0.017 | 0.024 | 5.373 | -0.079 | 0.064 | -0.001 | -0.008 | -0.134 | 0.000 |
5 | A | 5 | ASN | 0 | -0.070 | -0.051 | 7.267 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TYR | 0 | 0.060 | 0.016 | 8.098 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLY | 0 | 0.067 | 0.048 | 13.650 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.026 | -0.003 | 17.428 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | -0.048 | -0.028 | 20.760 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PHE | 0 | 0.061 | 0.037 | 23.831 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.012 | 0.001 | 27.404 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | -0.059 | -0.021 | 29.881 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PHE | 0 | 0.005 | -0.022 | 32.721 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | 0.011 | 0.006 | 35.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 1 | 0.858 | 0.935 | 37.607 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | 0.091 | 0.046 | 32.921 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.008 | 0.018 | 35.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLN | 0 | -0.038 | -0.032 | 36.198 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.039 | 0.001 | 33.708 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.868 | -0.944 | 39.035 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.001 | -0.007 | 38.392 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.017 | -0.005 | 37.816 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.052 | 0.036 | 36.645 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.034 | 0.016 | 33.398 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | MET | 0 | -0.021 | 0.003 | 33.261 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | -0.024 | -0.023 | 33.620 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | -0.013 | -0.003 | 31.171 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | 0.040 | 0.014 | 29.067 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | -0.001 | -0.017 | 28.887 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.771 | -0.846 | 28.757 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | -0.056 | -0.061 | 24.059 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.040 | -0.027 | 24.977 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.708 | 0.794 | 26.142 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.003 | -0.010 | 22.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | -0.084 | -0.036 | 21.030 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.970 | -0.971 | 22.378 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.906 | -0.934 | 25.158 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.840 | -0.895 | 23.791 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | -0.147 | -0.098 | 18.775 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | SER | 0 | -0.015 | -0.009 | 16.510 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | -0.125 | -0.068 | 12.758 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | TYR | 0 | -0.043 | -0.033 | 14.365 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ASP | -1 | -0.780 | -0.862 | 14.691 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | VAL | 0 | -0.040 | -0.016 | 17.064 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | VAL | 0 | 0.029 | 0.012 | 19.856 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ALA | 0 | -0.025 | -0.008 | 22.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PHE | 0 | 0.035 | 0.005 | 24.749 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | 0.002 | 0.019 | 26.812 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.853 | -0.949 | 28.274 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | HIS | 0 | -0.012 | -0.006 | 28.280 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | HIS | 0 | -0.055 | -0.024 | 32.140 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | 0.007 | 0.004 | 34.644 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.809 | -0.894 | 34.183 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LYS | 1 | 0.864 | 0.931 | 32.091 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.041 | -0.018 | 36.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TYR | 0 | -0.103 | -0.069 | 39.720 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASN | 0 | -0.026 | -0.009 | 39.189 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.868 | -0.938 | 33.677 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.866 | -0.905 | 36.076 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | THR | 0 | -0.014 | -0.024 | 38.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.785 | 0.889 | 33.307 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.020 | -0.009 | 33.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.022 | 0.003 | 29.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PRO | 0 | 0.027 | 0.030 | 29.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PHE | 0 | -0.038 | -0.034 | 27.311 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.043 | 0.014 | 24.306 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | SER | 0 | -0.045 | -0.015 | 24.335 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.028 | 0.021 | 19.197 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLY | 0 | 0.061 | 0.025 | 21.405 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.903 | 0.940 | 22.355 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | 0.001 | 0.015 | 17.819 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ILE | 0 | -0.003 | -0.001 | 21.934 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | HIS | 0 | -0.026 | -0.020 | 17.398 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ILE | 0 | -0.012 | -0.015 | 22.695 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.001 | 0.006 | 23.859 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | -0.012 | -0.014 | 23.410 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | THR | 0 | -0.031 | -0.014 | 25.560 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | 0.027 | -0.015 | 29.212 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PRO | 0 | 0.077 | 0.017 | 27.594 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.816 | -0.892 | 28.200 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | THR | 0 | -0.049 | 0.000 | 27.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | 0.015 | 0.015 | 23.669 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.001 | -0.001 | 24.816 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LYS | 1 | 0.855 | 0.897 | 26.950 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.010 | 0.016 | 23.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.007 | 0.003 | 22.538 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.849 | 0.931 | 23.563 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | TYR | 0 | 0.003 | -0.008 | 25.368 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.045 | 0.030 | 21.082 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | MET | 0 | -0.043 | 0.001 | 19.970 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.018 | 0.026 | 17.525 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.011 | 0.002 | 18.752 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | 0.006 | 0.012 | 19.373 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | 0.024 | -0.002 | 17.167 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.846 | 0.905 | 21.658 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | TRP | 0 | 0.098 | 0.038 | 23.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASP | -1 | -0.768 | -0.853 | 24.122 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASP | -1 | -0.812 | -0.890 | 25.018 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.051 | 0.037 | 24.916 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | 0.077 | 0.013 | 17.180 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLN | 0 | 0.002 | 0.003 | 21.479 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.880 | 0.948 | 23.740 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.787 | 0.883 | 19.985 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | 0.036 | 0.024 | 18.463 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.929 | -0.961 | 20.589 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.056 | -0.025 | 23.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | 0.012 | 0.014 | 15.311 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.046 | -0.037 | 19.002 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | HIS | 0 | 0.006 | 0.004 | 20.962 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | TYR | 0 | -0.022 | -0.031 | 18.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLN | 0 | 0.005 | -0.014 | 15.255 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ALA | 0 | 0.007 | 0.008 | 19.743 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | -0.049 | -0.025 | 22.981 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | 0.038 | 0.017 | 20.418 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.021 | 0.016 | 20.971 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LYS | 1 | 0.921 | 0.963 | 22.478 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | -0.069 | -0.038 | 25.471 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.066 | -0.026 | 23.934 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | -0.024 | 0.008 | 21.219 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.826 | -0.919 | 16.206 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.001 | -0.009 | 16.168 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | -0.027 | -0.012 | 12.315 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.000 | -0.012 | 11.147 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.033 | 0.005 | 12.197 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ARG | 1 | 0.807 | 0.886 | 8.494 | 1.709 | 1.709 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | HIS | 0 | 0.036 | 0.031 | 13.154 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ARG | 1 | 0.776 | 0.855 | 14.838 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | -0.003 | 0.002 | 15.229 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | MET | 0 | -0.038 | -0.008 | 17.698 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | -0.006 | -0.006 | 16.842 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | PHE | 0 | 0.021 | 0.003 | 20.757 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | VAL | 0 | -0.045 | -0.024 | 18.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.048 | -0.052 | 21.813 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | VAL | 0 | 0.026 | -0.011 | 20.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASN | 0 | 0.060 | 0.017 | 23.388 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ASP | -1 | -0.893 | -0.951 | 25.297 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASN | 0 | -0.056 | -0.015 | 26.537 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | PRO | 0 | -0.004 | -0.014 | 25.025 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | THR | 0 | 0.030 | 0.000 | 26.953 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | GLN | 0 | 0.018 | 0.011 | 30.281 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ALA | 0 | 0.022 | 0.031 | 25.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LYS | 1 | 0.847 | 0.923 | 24.570 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ALA | 0 | 0.021 | 0.030 | 28.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLU | -1 | -0.800 | -0.889 | 29.728 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | LEU | 0 | -0.018 | -0.010 | 25.707 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | SER | 0 | -0.019 | -0.038 | 29.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ILE | 0 | 0.005 | 0.007 | 32.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | TYR | 0 | -0.017 | -0.017 | 30.062 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.013 | -0.017 | 28.787 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.863 | -0.906 | 33.211 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASP | -1 | -0.825 | -0.905 | 36.967 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | TYR | 0 | -0.003 | -0.014 | 31.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | -0.032 | -0.006 | 32.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | SER | 0 | 0.016 | 0.002 | 36.153 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | TYR | 0 | -0.077 | -0.023 | 37.531 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | THR | 0 | -0.090 | -0.074 | 34.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLN | 0 | -0.059 | -0.010 | 37.786 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ALA | 0 | 0.045 | 0.027 | 34.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.845 | -0.915 | 35.428 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | THR | 0 | -0.036 | -0.028 | 36.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | SER | 0 | -0.065 | -0.043 | 31.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ILE | 0 | 0.027 | 0.019 | 31.345 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ASP | -1 | -0.855 | -0.937 | 30.482 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.882 | -0.926 | 26.597 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ILE | 0 | 0.011 | 0.008 | 26.770 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ILE | 0 | 0.004 | -0.005 | 25.775 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.061 | -0.030 | 24.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | SER | 0 | 0.004 | -0.003 | 22.390 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ASN | 0 | -0.025 | -0.029 | 21.398 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | 0.014 | 0.019 | 18.693 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ALA | 0 | 0.036 | 0.029 | 20.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLY | 0 | 0.026 | -0.007 | 22.893 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASN | 0 | 0.067 | 0.070 | 21.223 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | PHE | 0 | 0.102 | 0.029 | 15.793 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ASP | -1 | -0.783 | -0.874 | 15.271 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | THR | 0 | -0.016 | -0.018 | 16.139 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | CYS | 0 | -0.056 | -0.011 | 17.817 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LEU | 0 | -0.033 | -0.021 | 12.537 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | HIS | 0 | -0.062 | -0.023 | 12.793 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | HIS | 0 | 0.026 | 0.008 | 13.980 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | VAL | 0 | -0.021 | -0.014 | 12.356 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | -0.005 | 0.000 | 9.827 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLU | -1 | -0.854 | -0.925 | 11.286 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | MET | 0 | -0.058 | -0.020 | 13.984 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | -0.007 | -0.007 | 10.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLN | 0 | 0.011 | 0.012 | 10.076 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | GLY | 0 | -0.004 | -0.004 | 11.875 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | LEU | 0 | -0.061 | -0.031 | 14.613 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ASN | 0 | -0.018 | -0.015 | 11.710 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ASN | 0 | -0.012 | -0.009 | 7.426 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LYS | 1 | 0.803 | 0.906 | 8.784 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | VAL | 0 | -0.025 | -0.001 | 11.041 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASP | -1 | -0.745 | -0.821 | 10.186 | -1.782 | -1.782 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | PHE | 0 | -0.001 | -0.017 | 9.831 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | LEU | 0 | -0.036 | -0.014 | 14.876 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | PHE | 0 | 0.023 | 0.006 | 14.030 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | CYS | 0 | -0.040 | -0.002 | 19.693 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | PHE | 0 | 0.099 | 0.019 | 18.468 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | GLU | -1 | -0.755 | -0.860 | 24.372 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | SER | 0 | -0.032 | -0.001 | 26.508 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | MET | 0 | -0.048 | 0.010 | 24.678 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LYS | 1 | 0.832 | 0.902 | 28.577 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASP | -1 | -0.840 | -0.887 | 30.238 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | GLN | 0 | 0.043 | -0.005 | 29.105 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLU | -1 | -0.766 | -0.864 | 28.230 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ASN | 0 | -0.066 | -0.038 | 26.598 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | LYS | 1 | 0.788 | 0.887 | 24.691 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LYS | 1 | 0.865 | 0.924 | 23.409 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | SER | 0 | -0.031 | -0.028 | 22.922 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | LEU | 0 | -0.042 | -0.017 | 18.765 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | MET | 0 | -0.011 | 0.009 | 18.815 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ILE | 0 | 0.054 | 0.028 | 18.249 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ASN | 0 | -0.043 | -0.029 | 17.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | PHE | 0 | -0.001 | -0.007 | 11.773 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ASP | -1 | -0.756 | -0.870 | 13.330 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | LYS | 1 | 0.980 | 0.993 | 13.383 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.804 | 0.890 | 10.764 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | VAL | 0 | 0.010 | 0.011 | 8.971 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ILE | 0 | 0.007 | 0.004 | 8.774 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ASN | 0 | -0.068 | -0.054 | 10.154 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | TYR | 0 | 0.069 | 0.043 | 2.567 | -1.972 | -1.165 | 1.327 | -0.495 | -1.639 | -0.007 |
222 | A | 222 | ARG | 1 | 0.853 | 0.918 | 5.261 | 1.338 | 1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | LYS | 1 | 0.978 | 0.995 | 6.955 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | GLU | -1 | -0.912 | -0.948 | 6.452 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | HIS | 1 | 0.790 | 0.882 | 2.843 | -2.911 | -2.795 | 4.266 | -1.511 | -2.872 | -0.001 |
226 | A | 226 | ASN | 0 | -0.015 | 0.000 | 4.858 | -0.249 | -0.013 | 0.002 | -0.082 | -0.157 | 0.000 |
227 | A | 227 | LEU | 0 | -0.019 | 0.002 | 2.236 | -2.160 | -1.915 | 3.072 | -0.626 | -2.690 | -0.003 |
228 | A | 228 | ASN | 0 | -0.044 | -0.027 | 6.078 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |