FMODB ID: 3994L
Calculation Name: 4X5O-B-Xray372
Preferred Name: Histidyl-tRNA synthetase
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4X5O
Chain ID: B
ChEMBL ID: CHEMBL4002
UniProt ID: P12081
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 | 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 | 354 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5315570.707441 |
---|---|
FMO2-HF: Nuclear repulsion | 5173730.945812 |
FMO2-HF: Total energy | -141839.761629 |
FMO2-MP2: Total energy | -142254.10663 |
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(B:54:PHE)
Summations of interaction energy for
fragment #1(B:54:PHE)
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. |
-7.344 | -2.077 | 1.354 | -2.612 | -4.01 | 0.019 |
Interaction energy analysis for fragmet #1(B:54:PHE)
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 | 56 | LEU | 0 | -0.003 | 0.011 | 2.348 | -7.591 | -2.566 | 1.355 | -2.587 | -3.794 | 0.019 |
4 | B | 57 | LYS | 1 | 0.875 | 0.931 | 4.666 | 0.293 | 0.535 | -0.001 | -0.025 | -0.216 | 0.000 |
5 | B | 58 | THR | 0 | 0.050 | 0.027 | 7.874 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 59 | PRO | 0 | 0.064 | 0.021 | 10.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 60 | LYS | 1 | 0.942 | 0.964 | 13.431 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 61 | GLY | 0 | 0.044 | 0.023 | 15.328 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 62 | THR | 0 | 0.061 | 0.037 | 14.759 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 63 | ARG | 1 | 0.886 | 0.947 | 13.838 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 64 | ASP | -1 | -0.849 | -0.912 | 11.332 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 65 | TYR | 0 | -0.054 | -0.066 | 14.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 66 | SER | 0 | 0.001 | -0.013 | 14.594 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 67 | PRO | 0 | 0.055 | -0.004 | 16.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 68 | ARG | 1 | 0.816 | 0.891 | 18.669 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 69 | GLN | 0 | 0.057 | 0.045 | 16.174 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 70 | MET | 0 | -0.058 | -0.023 | 19.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 71 | ALA | 0 | 0.057 | 0.046 | 22.187 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 72 | VAL | 0 | 0.031 | 0.023 | 23.966 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 73 | ARG | 1 | 0.898 | 0.952 | 21.262 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 74 | GLU | -1 | -0.907 | -0.962 | 25.320 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 75 | LYS | 1 | 0.866 | 0.928 | 27.534 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 76 | VAL | 0 | 0.013 | 0.020 | 28.735 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 77 | PHE | 0 | 0.024 | -0.018 | 26.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 78 | ASP | -1 | -0.857 | -0.883 | 31.214 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 79 | VAL | 0 | 0.016 | 0.005 | 33.785 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 80 | ILE | 0 | -0.009 | 0.003 | 32.481 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 81 | ILE | 0 | 0.009 | 0.003 | 32.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 82 | ARG | 1 | 0.817 | 0.880 | 36.597 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 83 | CYS | 0 | -0.069 | -0.009 | 38.963 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 84 | PHE | 0 | 0.063 | -0.004 | 35.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 85 | LYS | 1 | 0.960 | 0.973 | 38.124 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 86 | ARG | 1 | 0.836 | 0.930 | 41.757 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 87 | HIS | 1 | 0.810 | 0.879 | 44.232 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 88 | GLY | 0 | -0.007 | 0.014 | 45.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 89 | ALA | 0 | -0.028 | -0.009 | 42.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 90 | GLU | -1 | -0.857 | -0.941 | 42.676 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 91 | VAL | 0 | -0.038 | -0.023 | 36.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 92 | ILE | 0 | -0.016 | -0.004 | 37.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 93 | ASP | -1 | -0.773 | -0.869 | 31.082 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 94 | THR | 0 | -0.100 | -0.040 | 33.492 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 95 | PRO | 0 | 0.044 | 0.013 | 30.977 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 96 | VAL | 0 | 0.002 | 0.001 | 24.635 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 97 | PHE | 0 | -0.044 | -0.022 | 26.638 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 98 | GLU | -1 | -0.725 | -0.841 | 29.426 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 99 | LEU | 0 | 0.061 | 0.021 | 31.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 100 | LYS | 1 | 0.867 | 0.931 | 29.293 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 101 | GLU | -1 | -0.932 | -0.977 | 33.730 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 102 | THR | 0 | -0.050 | -0.021 | 36.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 103 | LEU | 0 | -0.089 | -0.032 | 31.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 104 | MET | 0 | 0.000 | -0.003 | 35.094 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 105 | GLY | 0 | 0.032 | 0.034 | 38.295 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 106 | LYS | 1 | 0.940 | 0.958 | 40.608 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 107 | TYR | 0 | -0.052 | -0.011 | 40.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 108 | GLY | 0 | 0.113 | 0.053 | 38.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 109 | GLU | -1 | -0.932 | -0.967 | 37.215 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 110 | ASP | -1 | -0.934 | -0.963 | 33.750 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 111 | SER | 0 | 0.053 | 0.015 | 33.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 112 | LYS | 1 | 0.826 | 0.897 | 29.488 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 113 | LEU | 0 | -0.033 | 0.003 | 28.473 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 114 | ILE | 0 | 0.011 | 0.024 | 28.067 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 115 | TYR | 0 | 0.011 | -0.015 | 19.928 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 116 | ASP | -1 | -0.781 | -0.875 | 26.010 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 117 | LEU | 0 | -0.047 | -0.016 | 24.177 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 118 | LYS | 1 | 0.908 | 0.943 | 21.773 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 119 | ASP | -1 | -0.814 | -0.926 | 25.753 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 120 | GLN | 0 | -0.061 | -0.037 | 24.374 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 121 | GLY | 0 | 0.009 | 0.030 | 27.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 122 | GLY | 0 | -0.040 | -0.030 | 30.815 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 123 | GLU | -1 | -0.906 | -0.945 | 31.506 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 124 | LEU | 0 | 0.000 | 0.000 | 30.735 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 125 | LEU | 0 | 0.017 | 0.020 | 28.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 126 | SER | 0 | -0.004 | -0.016 | 28.036 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 127 | LEU | 0 | -0.030 | -0.017 | 22.768 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 128 | ARG | 1 | 0.831 | 0.922 | 27.529 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 129 | TYR | 0 | 0.059 | 0.022 | 28.800 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 130 | ASP | -1 | -0.771 | -0.871 | 30.060 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 131 | LEU | 0 | -0.033 | -0.011 | 31.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 132 | THR | 0 | -0.015 | -0.021 | 33.926 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 133 | VAL | 0 | 0.009 | 0.003 | 36.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 134 | PRO | 0 | -0.020 | -0.014 | 33.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 135 | PHE | 0 | 0.020 | 0.015 | 37.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 136 | ALA | 0 | 0.032 | 0.020 | 39.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 137 | ARG | 1 | 0.838 | 0.885 | 36.162 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 138 | TYR | 0 | -0.024 | -0.018 | 40.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 139 | LEU | 0 | 0.003 | 0.004 | 42.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 140 | ALA | 0 | 0.015 | 0.009 | 45.104 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 141 | MET | 0 | -0.058 | -0.026 | 40.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 142 | ASN | 0 | -0.032 | -0.017 | 44.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 143 | LYS | 1 | 0.821 | 0.903 | 47.018 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 144 | LEU | 0 | 0.007 | 0.018 | 45.753 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 145 | THR | 0 | -0.054 | -0.050 | 49.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 146 | ASN | 0 | -0.028 | -0.023 | 50.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 147 | ILE | 0 | -0.045 | 0.000 | 43.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 148 | LYS | 1 | 0.827 | 0.900 | 44.866 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 149 | ARG | 1 | 0.829 | 0.911 | 36.653 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 150 | TYR | 0 | 0.025 | 0.008 | 35.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 151 | HIS | 0 | -0.014 | -0.028 | 33.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 152 | ILE | 0 | 0.015 | 0.003 | 29.465 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 153 | ALA | 0 | -0.001 | 0.003 | 28.299 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 154 | LYS | 1 | 0.831 | 0.922 | 19.160 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 155 | VAL | 0 | -0.017 | 0.013 | 25.923 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 156 | TYR | 0 | -0.056 | -0.064 | 21.494 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 157 | ARG | 1 | 0.933 | 0.965 | 25.031 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 158 | ARG | 1 | 0.842 | 0.916 | 21.678 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 159 | ASP | -1 | -0.875 | -0.921 | 22.948 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 168 | TYR | 0 | 0.034 | 0.017 | 17.184 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 169 | ARG | 1 | 0.771 | 0.864 | 19.231 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 170 | GLU | -1 | -0.827 | -0.884 | 19.076 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 171 | PHE | 0 | -0.055 | -0.021 | 21.075 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 172 | TYR | 0 | -0.015 | -0.019 | 22.937 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 173 | GLN | 0 | -0.034 | -0.023 | 26.425 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 174 | CYS | 0 | -0.016 | -0.027 | 30.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 175 | ASP | -1 | -0.803 | -0.891 | 32.560 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 176 | PHE | 0 | -0.019 | -0.019 | 36.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 177 | ASP | -1 | -0.778 | -0.852 | 39.598 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 178 | ILE | 0 | -0.006 | -0.003 | 42.492 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 179 | ALA | 0 | 0.023 | 0.008 | 46.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 180 | GLY | 0 | 0.036 | 0.004 | 47.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 181 | ASN | 0 | -0.116 | -0.056 | 51.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 182 | PHE | 0 | 0.016 | 0.011 | 50.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 183 | ASP | -1 | -0.880 | -0.941 | 55.964 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 184 | PRO | 0 | -0.032 | -0.023 | 56.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 185 | MET | 0 | 0.002 | 0.019 | 53.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 186 | ILE | 0 | 0.020 | 0.018 | 52.975 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 187 | PRO | 0 | 0.002 | -0.009 | 49.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 188 | ASP | -1 | -0.733 | -0.858 | 48.282 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 189 | ALA | 0 | 0.041 | 0.020 | 48.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 190 | GLU | -1 | -0.794 | -0.856 | 46.664 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 191 | CYS | 0 | -0.046 | -0.006 | 44.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 192 | LEU | 0 | 0.082 | 0.036 | 43.750 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 193 | LYS | 1 | 0.875 | 0.952 | 44.932 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 194 | ILE | 0 | -0.003 | -0.009 | 40.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 195 | MET | 0 | -0.017 | -0.006 | 39.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 196 | CYS | 0 | 0.007 | 0.016 | 40.490 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 197 | GLU | -1 | -0.794 | -0.877 | 42.524 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 198 | ILE | 0 | -0.022 | 0.001 | 36.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 199 | LEU | 0 | -0.008 | -0.008 | 36.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 200 | SER | 0 | -0.015 | -0.013 | 38.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 201 | SER | 0 | -0.093 | -0.063 | 38.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 202 | LEU | 0 | -0.043 | -0.024 | 32.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 203 | GLN | 0 | -0.006 | 0.019 | 34.850 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 204 | ILE | 0 | 0.008 | 0.003 | 32.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 205 | GLY | 0 | 0.016 | 0.010 | 34.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 206 | ASP | -1 | -0.822 | -0.883 | 37.314 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 207 | PHE | 0 | -0.024 | -0.038 | 39.022 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 208 | LEU | 0 | 0.030 | 0.032 | 40.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 209 | VAL | 0 | -0.029 | -0.023 | 41.491 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 210 | LYS | 1 | 0.917 | 0.980 | 42.532 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 211 | VAL | 0 | 0.034 | 0.000 | 44.329 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 212 | ASN | 0 | 0.012 | -0.006 | 47.031 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 213 | ASP | -1 | -0.754 | -0.884 | 48.785 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 214 | ARG | 1 | 0.830 | 0.902 | 47.462 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 215 | ARG | 1 | 0.764 | 0.858 | 49.636 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 216 | ILE | 0 | -0.042 | -0.013 | 52.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 217 | LEU | 0 | -0.013 | 0.002 | 48.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 218 | ASP | -1 | -0.883 | -0.903 | 52.479 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 294 | GLN | 0 | -0.042 | -0.041 | 55.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 295 | ALA | 0 | 0.044 | 0.019 | 57.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 296 | LEU | 0 | -0.025 | -0.015 | 58.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 297 | GLU | -1 | -0.873 | -0.946 | 58.558 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 298 | GLY | 0 | 0.015 | 0.002 | 55.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 299 | LEU | 0 | -0.024 | -0.008 | 55.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 300 | GLY | 0 | -0.009 | 0.006 | 58.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 301 | ASP | -1 | -0.792 | -0.895 | 54.912 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 302 | LEU | 0 | -0.014 | -0.009 | 51.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 303 | LYS | 1 | 0.799 | 0.881 | 55.069 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 304 | LEU | 0 | -0.054 | -0.017 | 58.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 305 | LEU | 0 | 0.000 | 0.004 | 50.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 306 | PHE | 0 | 0.037 | 0.016 | 52.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 307 | GLU | -1 | -0.772 | -0.860 | 55.662 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 308 | TYR | 0 | -0.015 | -0.012 | 54.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 309 | LEU | 0 | 0.006 | 0.001 | 49.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 310 | THR | 0 | -0.016 | -0.023 | 53.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 311 | LEU | 0 | -0.070 | -0.034 | 55.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 312 | PHE | 0 | -0.061 | -0.024 | 50.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 313 | GLY | 0 | 0.005 | 0.021 | 51.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 314 | ILE | 0 | -0.067 | -0.056 | 47.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 315 | ASP | -1 | -0.886 | -0.950 | 49.671 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 316 | ASP | -1 | -0.866 | -0.930 | 49.802 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 317 | LYS | 1 | 0.812 | 0.903 | 44.207 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 318 | ILE | 0 | -0.026 | -0.015 | 45.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 319 | SER | 0 | -0.020 | -0.010 | 46.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 320 | PHE | 0 | -0.014 | -0.002 | 47.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 321 | ASP | -1 | -0.817 | -0.901 | 46.251 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 322 | LEU | 0 | 0.015 | 0.000 | 47.792 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 323 | SER | 0 | -0.069 | -0.054 | 45.653 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 324 | LEU | 0 | -0.036 | -0.002 | 41.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 325 | ALA | 0 | 0.032 | 0.020 | 43.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 326 | ARG | 1 | 0.926 | 0.963 | 36.027 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 327 | GLY | 0 | 0.008 | 0.005 | 39.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 328 | LEU | 0 | -0.005 | -0.017 | 40.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 329 | ASP | -1 | -0.903 | -0.952 | 42.065 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 330 | TYR | 0 | -0.029 | -0.030 | 40.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 331 | TYR | 0 | -0.068 | -0.023 | 40.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 332 | THR | 0 | -0.098 | -0.085 | 45.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 333 | GLY | 0 | 0.009 | 0.011 | 48.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 334 | VAL | 0 | 0.028 | 0.021 | 47.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 335 | ILE | 0 | -0.007 | 0.006 | 43.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 336 | TYR | 0 | -0.019 | -0.047 | 41.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 337 | GLU | -1 | -0.962 | -0.985 | 37.225 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 338 | ALA | 0 | -0.036 | -0.002 | 38.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 339 | VAL | 0 | -0.022 | -0.021 | 37.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 340 | LEU | 0 | -0.040 | -0.017 | 33.169 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 341 | LEU | 0 | -0.032 | -0.009 | 36.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 342 | GLN | 0 | -0.003 | -0.003 | 32.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 355 | GLY | 0 | 0.005 | -0.007 | 33.253 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 356 | SER | 0 | 0.048 | 0.025 | 31.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 357 | VAL | 0 | -0.017 | -0.009 | 32.714 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 358 | ALA | 0 | 0.020 | 0.004 | 33.821 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 359 | ALA | 0 | 0.017 | 0.026 | 36.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 360 | GLY | 0 | 0.032 | 0.017 | 38.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 361 | GLY | 0 | 0.063 | 0.026 | 40.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 362 | ARG | 1 | 0.777 | 0.859 | 44.438 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 363 | TYR | 0 | 0.029 | -0.032 | 41.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 364 | ASP | -1 | -0.772 | -0.865 | 46.260 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 365 | GLY | 0 | -0.037 | -0.021 | 48.145 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 366 | LEU | 0 | -0.007 | -0.005 | 40.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 367 | VAL | 0 | 0.045 | 0.015 | 44.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 368 | GLY | 0 | -0.031 | -0.023 | 46.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 369 | MET | 0 | -0.062 | -0.008 | 41.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 370 | PHE | 0 | 0.032 | 0.016 | 40.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 371 | ASP | -1 | -0.777 | -0.864 | 46.113 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 372 | PRO | 0 | 0.001 | 0.000 | 49.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 373 | LYS | 1 | 0.886 | 0.942 | 51.290 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 374 | GLY | 0 | 0.035 | 0.027 | 52.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 375 | ARG | 1 | 0.884 | 0.942 | 53.490 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 376 | LYS | 1 | 0.944 | 0.960 | 50.977 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 377 | VAL | 0 | -0.028 | -0.008 | 49.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 378 | PRO | 0 | -0.013 | -0.006 | 49.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 379 | CYS | 0 | -0.013 | -0.002 | 44.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 380 | VAL | 0 | 0.005 | 0.018 | 45.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 381 | GLY | 0 | 0.052 | 0.024 | 42.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 382 | LEU | 0 | -0.052 | 0.003 | 38.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 383 | SER | 0 | 0.017 | 0.017 | 34.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 384 | ILE | 0 | 0.018 | 0.002 | 32.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 385 | GLY | 0 | 0.044 | 0.032 | 30.469 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 386 | VAL | 0 | -0.032 | -0.042 | 27.408 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 387 | GLU | -1 | -0.759 | -0.866 | 22.606 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 388 | ARG | 1 | 0.891 | 0.948 | 24.881 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 389 | ILE | 0 | 0.037 | 0.033 | 27.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 390 | PHE | 0 | 0.005 | 0.004 | 23.693 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 391 | SER | 0 | -0.052 | -0.030 | 23.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 392 | ILE | 0 | 0.045 | 0.021 | 24.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 393 | VAL | 0 | 0.016 | 0.005 | 28.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 394 | GLU | -1 | -0.882 | -0.939 | 21.342 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 395 | GLN | 0 | -0.005 | -0.002 | 25.678 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 396 | ARG | 1 | 0.863 | 0.924 | 26.562 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 397 | LEU | 0 | -0.009 | -0.008 | 27.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 398 | GLU | -1 | -0.844 | -0.901 | 22.465 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 399 | ALA | 0 | -0.072 | -0.027 | 27.118 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 400 | LEU | 0 | -0.020 | -0.016 | 30.168 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 401 | GLU | -1 | -0.990 | -0.970 | 30.027 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 402 | GLU | -1 | -0.941 | -0.976 | 29.921 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 403 | LYS | 1 | 0.807 | 0.893 | 24.434 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 404 | ILE | 0 | 0.001 | -0.004 | 24.141 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 405 | ARG | 1 | 0.797 | 0.911 | 24.447 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 406 | THR | 0 | 0.008 | -0.006 | 20.577 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 407 | THR | 0 | -0.032 | -0.013 | 23.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 408 | GLU | -1 | -0.782 | -0.883 | 26.141 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 409 | THR | 0 | -0.083 | -0.049 | 28.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 410 | GLN | 0 | 0.038 | 0.008 | 30.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 411 | VAL | 0 | 0.026 | 0.011 | 33.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 412 | LEU | 0 | -0.026 | 0.003 | 29.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 413 | VAL | 0 | 0.035 | 0.021 | 33.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 414 | ALA | 0 | -0.050 | -0.031 | 34.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 415 | SER | 0 | 0.060 | 0.030 | 35.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 416 | ALA | 0 | -0.042 | -0.013 | 36.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 417 | GLN | 0 | -0.024 | -0.004 | 38.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 418 | LYS | 1 | 0.935 | 0.949 | 36.632 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 419 | LYS | 1 | 0.936 | 0.956 | 38.679 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 420 | LEU | 0 | 0.103 | 0.064 | 39.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 421 | LEU | 0 | -0.063 | -0.016 | 33.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 422 | GLU | -1 | -0.858 | -0.936 | 37.141 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 423 | GLU | -1 | -0.765 | -0.885 | 39.550 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 424 | ARG | 1 | 0.856 | 0.936 | 32.754 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 425 | LEU | 0 | -0.019 | -0.021 | 33.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 426 | LYS | 1 | 0.827 | 0.926 | 36.686 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 427 | LEU | 0 | 0.042 | 0.036 | 39.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 428 | VAL | 0 | -0.019 | -0.019 | 33.438 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 429 | SER | 0 | -0.024 | -0.015 | 36.876 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 430 | GLU | -1 | -0.775 | -0.871 | 38.462 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 431 | LEU | 0 | -0.027 | -0.018 | 37.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 432 | TRP | 0 | -0.077 | -0.056 | 31.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 433 | ASP | -1 | -0.884 | -0.935 | 37.566 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 434 | ALA | 0 | -0.037 | -0.001 | 40.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 435 | GLY | 0 | 0.011 | 0.003 | 38.737 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 436 | ILE | 0 | -0.069 | -0.024 | 36.837 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 437 | LYS | 1 | 0.863 | 0.917 | 32.368 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 438 | ALA | 0 | 0.023 | 0.009 | 33.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 439 | GLU | -1 | -0.804 | -0.852 | 26.460 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 440 | LEU | 0 | 0.022 | 0.000 | 29.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 441 | LEU | 0 | -0.001 | 0.017 | 26.197 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 442 | TYR | 0 | 0.072 | 0.038 | 25.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 443 | LYS | 1 | 0.872 | 0.931 | 25.331 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 444 | LYS | 1 | 1.033 | 1.003 | 29.765 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 445 | ASN | 0 | -0.025 | -0.025 | 32.534 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 446 | PRO | 0 | 0.001 | 0.028 | 31.150 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 447 | LYS | 1 | 0.983 | 0.980 | 31.565 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 448 | LEU | 0 | 0.085 | 0.035 | 32.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 449 | LEU | 0 | 0.062 | 0.037 | 31.712 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 450 | ASN | 0 | -0.013 | -0.002 | 25.894 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 451 | GLN | 0 | -0.005 | -0.026 | 28.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 452 | LEU | 0 | 0.044 | 0.024 | 30.708 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 453 | GLN | 0 | 0.039 | 0.012 | 27.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 454 | TYR | 0 | -0.081 | -0.059 | 23.386 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 455 | CYS | 0 | -0.041 | -0.012 | 27.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 456 | GLU | -1 | -0.821 | -0.906 | 29.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 457 | GLU | -1 | -0.839 | -0.926 | 24.112 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 458 | ALA | 0 | -0.040 | 0.000 | 24.603 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 459 | GLY | 0 | -0.002 | -0.008 | 26.088 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 460 | ILE | 0 | -0.072 | -0.026 | 28.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 461 | PRO | 0 | 0.033 | 0.019 | 31.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 462 | LEU | 0 | 0.003 | 0.003 | 35.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 463 | VAL | 0 | -0.002 | -0.021 | 34.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 464 | ALA | 0 | 0.022 | 0.025 | 36.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 465 | ILE | 0 | -0.059 | -0.035 | 38.401 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 466 | ILE | 0 | 0.015 | 0.009 | 39.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 467 | GLY | 0 | 0.021 | -0.006 | 41.270 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 468 | GLU | -1 | -0.916 | -0.968 | 44.026 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 469 | GLN | 0 | -0.057 | -0.022 | 46.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 470 | GLU | -1 | -0.812 | -0.900 | 45.593 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 471 | LEU | 0 | -0.027 | -0.016 | 44.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 472 | LYS | 1 | 0.863 | 0.931 | 47.727 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 473 | ASP | -1 | -0.852 | -0.915 | 51.333 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 474 | GLY | 0 | -0.017 | -0.005 | 51.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 475 | VAL | 0 | -0.073 | -0.021 | 48.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 476 | ILE | 0 | -0.012 | -0.016 | 42.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 477 | LYS | 1 | 0.856 | 0.927 | 43.514 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 478 | LEU | 0 | -0.006 | 0.000 | 40.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 479 | ARG | 1 | 0.800 | 0.881 | 38.245 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 480 | SER | 0 | 0.016 | 0.001 | 39.013 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 481 | VAL | 0 | -0.058 | -0.036 | 32.772 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 482 | THR | 0 | -0.009 | -0.007 | 35.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 483 | SER | 0 | 0.002 | -0.024 | 37.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 484 | ARG | 1 | 0.800 | 0.887 | 34.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 485 | GLU | -1 | -0.834 | -0.868 | 40.368 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 486 | GLU | -1 | -0.829 | -0.914 | 42.455 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 487 | VAL | 0 | 0.031 | 0.018 | 44.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 488 | ASP | -1 | -0.894 | -0.928 | 45.948 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 489 | VAL | 0 | -0.002 | -0.010 | 46.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 490 | ARG | 1 | 0.862 | 0.931 | 48.139 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 491 | ARG | 1 | 0.800 | 0.858 | 44.069 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 492 | GLU | -1 | -0.879 | -0.944 | 47.216 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 493 | ASP | -1 | -0.817 | -0.905 | 49.282 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 494 | LEU | 0 | -0.027 | -0.014 | 42.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 495 | VAL | 0 | 0.024 | 0.000 | 43.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 496 | GLU | -1 | -0.860 | -0.899 | 44.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 497 | GLU | -1 | -0.771 | -0.869 | 44.925 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 498 | ILE | 0 | -0.020 | -0.019 | 39.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 499 | LYS | 1 | 0.827 | 0.917 | 40.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 500 | ARG | 1 | 0.808 | 0.887 | 42.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 501 | ARG | 1 | 0.841 | 0.914 | 41.734 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 502 | THR | 0 | -0.062 | -0.026 | 37.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |