FMODB ID: 2JGZR
Calculation Name: 4AKX-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AKX
Chain ID: B
UniProt ID: O66100
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 537 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -9998104.012856 |
---|---|
FMO2-HF: Nuclear repulsion | 9793755.006031 |
FMO2-HF: Total energy | -204349.006825 |
FMO2-MP2: Total energy | -204947.268956 |
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:28:GLY)
Summations of interaction energy for
fragment #1(B:28:GLY)
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. |
2.333 | 3.793 | -0.013 | -0.747 | -0.7 | 0.004 |
Interaction energy analysis for fragmet #1(B:28:GLY)
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 | 30 | SER | 0 | -0.006 | -0.010 | 3.791 | 0.263 | 1.499 | -0.013 | -0.694 | -0.529 | 0.004 |
4 | B | 31 | LEU | 0 | 0.044 | 0.030 | 6.978 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 32 | ARG | 1 | 0.921 | 0.952 | 9.519 | 1.260 | 1.260 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 33 | GLN | 0 | 0.039 | 0.030 | 13.140 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 54 | LYS | 1 | 0.805 | 0.882 | 25.022 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 55 | LEU | 0 | 0.018 | 0.006 | 28.137 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 56 | PRO | 0 | -0.028 | -0.005 | 23.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 57 | GLU | -1 | -0.808 | -0.895 | 23.014 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 58 | SER | 0 | 0.007 | -0.010 | 22.778 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 59 | VAL | 0 | -0.004 | 0.003 | 16.778 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 60 | SER | 0 | -0.052 | -0.026 | 20.032 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 61 | ASP | -1 | -0.885 | -0.940 | 19.868 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 62 | VAL | 0 | -0.040 | -0.017 | 15.352 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 63 | ARG | 1 | 0.971 | 1.003 | 11.053 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 64 | PHE | 0 | 0.011 | 0.002 | 12.773 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 65 | SER | 0 | -0.055 | -0.036 | 8.064 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 66 | SER | 0 | 0.015 | 0.013 | 8.745 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 67 | PRO | 0 | 0.035 | 0.019 | 10.391 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 68 | GLN | 0 | 0.003 | -0.009 | 13.026 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 69 | GLY | 0 | 0.036 | 0.024 | 16.271 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 70 | GLN | 0 | -0.086 | -0.054 | 19.529 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 71 | GLY | 0 | 0.057 | 0.022 | 22.113 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 72 | GLU | -1 | -0.988 | -0.990 | 25.711 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 73 | SER | 0 | -0.056 | -0.030 | 25.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 74 | ARG | 1 | 0.904 | 0.958 | 27.144 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 75 | THR | 0 | -0.001 | -0.032 | 28.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 76 | LEU | 0 | -0.051 | -0.021 | 27.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 77 | THR | 0 | 0.005 | -0.007 | 29.194 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 78 | ASP | -1 | -0.868 | -0.924 | 30.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 79 | SER | 0 | 0.008 | 0.021 | 30.914 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 80 | ALA | 0 | -0.009 | 0.004 | 31.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 81 | GLY | 0 | 0.029 | 0.010 | 31.935 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 82 | PRO | 0 | -0.020 | -0.028 | 33.414 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 83 | ARG | 1 | 0.889 | 0.944 | 24.288 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 84 | GLN | 0 | -0.025 | -0.007 | 28.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 85 | ILE | 0 | 0.002 | 0.006 | 26.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 86 | THR | 0 | -0.007 | -0.011 | 26.991 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 87 | LEU | 0 | -0.016 | -0.005 | 24.315 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 88 | ARG | 1 | 0.855 | 0.917 | 24.577 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 89 | GLN | 0 | -0.018 | -0.007 | 24.095 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 90 | PHE | 0 | 0.005 | 0.009 | 22.556 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 91 | GLU | -1 | -0.862 | -0.919 | 24.716 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 92 | ASN | 0 | -0.020 | -0.013 | 19.426 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 93 | GLY | 0 | 0.007 | 0.012 | 22.048 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 94 | VAL | 0 | -0.026 | -0.004 | 17.549 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 95 | THR | 0 | -0.017 | -0.019 | 19.969 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 96 | GLU | -1 | -0.829 | -0.893 | 19.841 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 97 | LEU | 0 | 0.012 | 0.010 | 20.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 98 | GLN | 0 | 0.029 | 0.014 | 21.479 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 99 | LEU | 0 | 0.026 | 0.024 | 22.802 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 100 | SER | 0 | 0.049 | 0.031 | 25.113 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 101 | ARG | 1 | 0.842 | 0.897 | 20.637 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 102 | PRO | 0 | -0.009 | 0.022 | 22.916 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 103 | PRO | 0 | 0.009 | 0.020 | 26.126 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 104 | LEU | 0 | 0.038 | -0.002 | 28.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 105 | THR | 0 | -0.023 | -0.012 | 28.146 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 106 | SER | 0 | 0.000 | 0.002 | 26.590 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 107 | LEU | 0 | -0.001 | 0.013 | 29.204 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 108 | VAL | 0 | 0.033 | 0.021 | 25.637 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 109 | LEU | 0 | -0.052 | -0.036 | 29.030 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 110 | SER | 0 | 0.039 | 0.025 | 29.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 111 | GLY | 0 | -0.016 | -0.006 | 30.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 112 | GLY | 0 | 0.003 | -0.002 | 33.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 113 | GLY | 0 | -0.031 | -0.019 | 35.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 114 | ALA | 0 | 0.097 | 0.032 | 38.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 115 | LYS | 1 | 0.897 | 0.972 | 37.507 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 116 | GLY | 0 | 0.038 | 0.000 | 39.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 117 | ALA | 0 | 0.016 | -0.001 | 40.586 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 118 | ALA | 0 | 0.036 | 0.010 | 39.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 119 | TYR | 0 | 0.017 | 0.028 | 34.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 120 | PRO | 0 | 0.012 | -0.001 | 39.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 121 | GLY | 0 | 0.028 | 0.017 | 41.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 122 | ALA | 0 | 0.005 | 0.007 | 36.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 123 | MET | 0 | -0.040 | -0.020 | 36.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 124 | LEU | 0 | -0.020 | 0.001 | 40.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 125 | ALA | 0 | 0.082 | 0.045 | 38.887 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 126 | LEU | 0 | -0.054 | -0.022 | 34.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 127 | GLU | -1 | -0.904 | -0.979 | 38.891 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 128 | GLU | -1 | -0.977 | -0.964 | 42.112 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 129 | LYS | 1 | 0.822 | 0.893 | 37.684 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 130 | GLY | 0 | 0.009 | 0.014 | 40.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 131 | MET | 0 | -0.049 | -0.032 | 34.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 132 | LEU | 0 | -0.018 | 0.001 | 36.276 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 133 | ASP | -1 | -0.807 | -0.895 | 37.719 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 134 | GLY | 0 | -0.047 | -0.013 | 35.271 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 135 | ILE | 0 | -0.027 | -0.008 | 32.345 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 136 | ARG | 1 | 0.959 | 0.978 | 31.600 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 137 | SER | 0 | -0.003 | 0.007 | 29.561 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 138 | MET | 0 | -0.019 | 0.001 | 31.677 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 139 | SER | 0 | 0.050 | 0.021 | 27.671 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 140 | GLY | 0 | 0.041 | 0.036 | 30.445 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 141 | SER | 0 | 0.021 | 0.006 | 29.533 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 142 | SER | 0 | -0.009 | -0.020 | 31.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 143 | ALA | 0 | 0.030 | 0.023 | 34.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 144 | GLY | 0 | 0.032 | 0.011 | 34.980 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 145 | GLY | 0 | -0.022 | -0.007 | 34.898 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 146 | ILE | 0 | 0.046 | 0.005 | 35.742 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 147 | THR | 0 | -0.038 | -0.017 | 37.644 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 148 | ALA | 0 | 0.055 | 0.022 | 34.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 149 | ALA | 0 | 0.041 | 0.025 | 36.923 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 150 | LEU | 0 | -0.028 | -0.017 | 39.105 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 151 | LEU | 0 | -0.004 | 0.015 | 38.174 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 152 | ALA | 0 | 0.047 | 0.031 | 36.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 153 | SER | 0 | -0.104 | -0.073 | 38.778 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 154 | GLY | 0 | 0.087 | 0.046 | 41.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 155 | MET | 0 | -0.110 | -0.049 | 43.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 156 | SER | 0 | 0.038 | 0.021 | 43.821 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 157 | PRO | 0 | 0.077 | 0.041 | 43.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 158 | ALA | 0 | 0.013 | -0.001 | 45.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 159 | ALA | 0 | -0.040 | -0.019 | 48.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 160 | PHE | 0 | 0.032 | 0.003 | 41.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 161 | LYS | 1 | 0.960 | 0.993 | 46.339 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 162 | THR | 0 | 0.034 | 0.019 | 47.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 163 | LEU | 0 | -0.023 | -0.007 | 46.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 164 | SER | 0 | -0.022 | -0.040 | 45.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 165 | ASP | -1 | -0.854 | -0.922 | 47.376 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 166 | LYS | 1 | 0.906 | 0.961 | 50.602 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 167 | MET | 0 | -0.028 | -0.005 | 45.476 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 168 | ASP | -1 | -0.803 | -0.903 | 46.964 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 169 | LEU | 0 | -0.007 | 0.015 | 47.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 170 | ILE | 0 | 0.026 | -0.004 | 48.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 171 | SER | 0 | 0.006 | -0.020 | 43.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 172 | LEU | 0 | -0.050 | -0.010 | 45.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 173 | LEU | 0 | -0.036 | -0.021 | 47.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 174 | ASP | -1 | -0.813 | -0.929 | 45.672 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 175 | SER | 0 | -0.073 | -0.036 | 44.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 176 | SER | 0 | -0.061 | -0.023 | 46.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 177 | ASN | 0 | -0.121 | -0.032 | 47.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 178 | LYS | 1 | 0.900 | 0.967 | 41.605 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 202 | ILE | 0 | 0.001 | -0.015 | 30.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 203 | GLY | 0 | -0.037 | -0.012 | 30.116 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 204 | GLY | 0 | 0.070 | 0.039 | 28.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 205 | PHE | 0 | -0.003 | -0.006 | 30.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 206 | SER | 0 | 0.029 | 0.006 | 29.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 207 | GLU | -1 | -0.775 | -0.900 | 32.204 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 208 | LEU | 0 | -0.040 | -0.005 | 34.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 209 | LEU | 0 | -0.013 | -0.002 | 34.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 210 | LEU | 0 | -0.002 | -0.006 | 33.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 211 | ASN | 0 | 0.000 | 0.016 | 37.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 212 | VAL | 0 | -0.036 | -0.037 | 39.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 213 | LEU | 0 | 0.048 | 0.034 | 38.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 214 | PRO | 0 | -0.048 | -0.013 | 42.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 215 | ARG | 1 | 0.809 | 0.903 | 41.926 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 216 | ILE | 0 | -0.047 | -0.025 | 46.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 217 | ASP | -1 | -0.872 | -0.927 | 44.560 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 218 | SER | 0 | -0.035 | -0.020 | 47.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 219 | ARG | 1 | 0.808 | 0.885 | 47.373 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 220 | ALA | 0 | -0.037 | -0.030 | 48.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 221 | GLU | -1 | -0.844 | -0.917 | 48.534 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 222 | PRO | 0 | -0.014 | -0.022 | 50.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 223 | LEU | 0 | 0.034 | 0.029 | 43.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 224 | GLU | -1 | -0.765 | -0.898 | 45.291 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 225 | ARG | 1 | 0.775 | 0.868 | 47.335 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 226 | LEU | 0 | 0.045 | 0.027 | 48.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 227 | LEU | 0 | 0.058 | 0.019 | 42.487 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 228 | ARG | 1 | 0.889 | 0.961 | 46.506 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 229 | ASP | -1 | -0.819 | -0.864 | 47.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 230 | GLU | -1 | -0.814 | -0.899 | 47.184 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 231 | THR | 0 | 0.009 | -0.030 | 42.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 232 | ARG | 1 | 0.824 | 0.879 | 45.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 233 | LYS | 1 | 0.763 | 0.862 | 48.637 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 234 | ALA | 0 | -0.014 | 0.017 | 45.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 235 | VAL | 0 | 0.058 | 0.026 | 43.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 236 | LEU | 0 | -0.042 | -0.016 | 46.590 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 237 | GLY | 0 | -0.004 | 0.007 | 50.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 238 | GLN | 0 | -0.031 | -0.028 | 45.270 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 239 | ILE | 0 | 0.023 | 0.006 | 47.189 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 240 | ALA | 0 | -0.016 | 0.006 | 49.487 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 241 | THR | 0 | -0.022 | -0.016 | 50.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 242 | HIS | 1 | 0.842 | 0.932 | 45.858 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 243 | PRO | 0 | 0.072 | 0.031 | 50.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 244 | GLU | -1 | -0.975 | -0.984 | 49.772 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 245 | VAL | 0 | 0.030 | -0.002 | 46.157 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 246 | ALA | 0 | 0.006 | 0.023 | 49.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 247 | ARG | 1 | 0.920 | 0.963 | 51.454 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 248 | GLN | 0 | -0.034 | -0.016 | 47.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 249 | PRO | 0 | 0.033 | 0.010 | 49.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 250 | THR | 0 | 0.019 | 0.002 | 45.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 251 | VAL | 0 | 0.067 | 0.045 | 45.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 252 | ALA | 0 | 0.028 | 0.019 | 47.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 253 | ALA | 0 | -0.056 | -0.025 | 48.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 254 | ILE | 0 | -0.036 | -0.026 | 44.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 255 | ALA | 0 | 0.061 | 0.029 | 48.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 256 | SER | 0 | 0.004 | 0.002 | 50.855 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 257 | ARG | 1 | 0.932 | 0.985 | 47.441 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 258 | LEU | 0 | 0.009 | 0.018 | 46.640 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 259 | GLN | 0 | -0.013 | -0.016 | 50.693 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 260 | SER | 0 | -0.052 | -0.028 | 53.799 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 261 | GLY | 0 | -0.013 | 0.007 | 53.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 262 | SER | 0 | -0.047 | -0.032 | 48.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 263 | GLY | 0 | -0.022 | 0.004 | 46.622 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 264 | VAL | 0 | 0.023 | 0.010 | 41.961 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 265 | THR | 0 | -0.059 | -0.035 | 40.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 266 | PHE | 0 | 0.062 | 0.014 | 34.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 267 | GLY | 0 | 0.044 | 0.015 | 37.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 268 | ASP | -1 | -0.898 | -0.936 | 38.609 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 269 | LEU | 0 | 0.027 | 0.026 | 38.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 270 | ASP | -1 | -0.931 | -0.963 | 34.049 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 271 | ARG | 1 | 0.937 | 0.970 | 36.953 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 272 | LEU | 0 | -0.059 | -0.040 | 39.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 273 | SER | 0 | -0.025 | -0.010 | 36.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 274 | ALA | 0 | -0.017 | 0.005 | 37.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 275 | TYR | 0 | -0.090 | -0.043 | 38.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 276 | ILE | 0 | -0.043 | -0.023 | 42.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 277 | PRO | 0 | 0.077 | 0.046 | 39.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 278 | GLN | 0 | 0.014 | -0.007 | 39.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 279 | ILE | 0 | -0.072 | -0.027 | 40.433 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 280 | LYS | 1 | 0.751 | 0.857 | 35.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 281 | THR | 0 | 0.056 | 0.027 | 32.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 282 | LEU | 0 | -0.046 | -0.027 | 33.682 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 283 | ASN | 0 | 0.003 | -0.005 | 29.027 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 284 | ILE | 0 | -0.016 | 0.003 | 31.245 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 285 | THR | 0 | 0.018 | 0.009 | 26.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 286 | GLY | 0 | 0.051 | 0.007 | 29.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 287 | THR | 0 | -0.009 | -0.004 | 28.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 288 | ALA | 0 | 0.012 | 0.019 | 30.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 289 | MET | 0 | -0.025 | -0.011 | 31.808 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 290 | PHE | 0 | 0.047 | 0.018 | 32.544 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 291 | GLU | -1 | -0.807 | -0.890 | 32.289 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 292 | GLY | 0 | -0.057 | -0.043 | 33.149 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 293 | ARG | 1 | 0.798 | 0.875 | 26.543 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 294 | PRO | 0 | 0.044 | 0.030 | 26.949 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 295 | GLN | 0 | -0.042 | -0.025 | 27.667 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 296 | LEU | 0 | 0.020 | 0.015 | 22.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 297 | VAL | 0 | -0.040 | -0.025 | 27.253 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 298 | VAL | 0 | -0.003 | -0.006 | 26.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 299 | PHE | 0 | -0.009 | 0.007 | 29.909 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 300 | ASN | 0 | 0.096 | 0.039 | 28.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 301 | ALA | 0 | 0.041 | 0.015 | 32.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 302 | SER | 0 | 0.008 | 0.009 | 29.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 303 | HIS | 0 | -0.087 | -0.039 | 26.701 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 304 | THR | 0 | -0.029 | -0.031 | 31.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 305 | PRO | 0 | 0.014 | 0.038 | 35.182 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 306 | ASP | -1 | -0.869 | -0.957 | 37.019 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 307 | LEU | 0 | -0.039 | -0.004 | 37.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 308 | GLU | -1 | -0.782 | -0.889 | 40.181 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 309 | VAL | 0 | 0.006 | -0.007 | 38.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 310 | ALA | 0 | -0.015 | -0.012 | 40.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 311 | GLN | 0 | -0.019 | -0.003 | 41.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 312 | ALA | 0 | 0.035 | 0.016 | 36.754 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 313 | ALA | 0 | 0.020 | 0.008 | 37.862 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 314 | HIS | 0 | 0.029 | 0.021 | 38.901 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 315 | ILE | 0 | 0.022 | 0.025 | 37.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 316 | SER | 0 | -0.068 | -0.050 | 34.676 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 317 | GLY | 0 | 0.032 | 0.021 | 36.712 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 318 | SER | 0 | -0.055 | -0.035 | 39.106 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 319 | PHE | 0 | -0.007 | -0.036 | 36.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 320 | PRO | 0 | -0.038 | 0.022 | 36.350 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 321 | GLY | 0 | 0.012 | 0.000 | 37.713 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 322 | VAL | 0 | -0.014 | -0.010 | 39.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 323 | PHE | 0 | 0.103 | 0.050 | 38.676 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 324 | GLN | 0 | 0.001 | 0.011 | 40.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 325 | LYS | 1 | 0.870 | 0.918 | 42.805 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 326 | VAL | 0 | 0.019 | 0.020 | 40.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 327 | SER | 0 | 0.006 | 0.002 | 41.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 328 | LEU | 0 | -0.013 | 0.001 | 37.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 346 | GLY | 0 | 0.060 | 0.034 | 27.343 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 347 | VAL | 0 | -0.061 | -0.042 | 28.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 348 | MET | 0 | 0.000 | -0.013 | 28.408 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 349 | ILE | 0 | -0.032 | -0.009 | 30.045 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 350 | ASN | 0 | -0.007 | -0.009 | 27.351 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 351 | VAL | 0 | 0.059 | 0.035 | 25.392 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 352 | PRO | 0 | -0.027 | -0.014 | 21.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 353 | VAL | 0 | 0.066 | 0.026 | 22.330 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 354 | PRO | 0 | 0.039 | 0.004 | 18.121 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 355 | GLU | -1 | -0.837 | -0.873 | 19.939 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 356 | MET | 0 | -0.107 | -0.045 | 21.890 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 357 | ILE | 0 | -0.026 | 0.004 | 20.551 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 358 | ASP | -1 | -0.905 | -0.940 | 21.090 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 359 | LYS | 1 | 0.854 | 0.919 | 13.764 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 360 | ASN | 0 | -0.030 | -0.033 | 18.265 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 361 | PHE | 0 | -0.045 | -0.032 | 15.396 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 362 | ASP | -1 | -0.781 | -0.875 | 18.003 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 363 | SER | 0 | -0.045 | -0.049 | 17.842 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 364 | GLY | 0 | 0.009 | 0.006 | 17.395 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 365 | PRO | 0 | -0.041 | -0.023 | 14.513 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 366 | LEU | 0 | -0.009 | 0.009 | 16.074 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 367 | ARG | 1 | 0.837 | 0.917 | 17.473 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 368 | ARG | 1 | 0.892 | 0.927 | 19.895 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 369 | ASN | 0 | -0.067 | -0.043 | 22.849 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 370 | ASP | -1 | -0.728 | -0.831 | 23.129 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 371 | ASN | 0 | -0.020 | -0.018 | 22.836 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 372 | LEU | 0 | 0.017 | 0.014 | 26.068 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 373 | ILE | 0 | -0.026 | -0.017 | 23.521 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 374 | LEU | 0 | 0.018 | 0.012 | 28.094 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 375 | GLU | -1 | -0.945 | -0.985 | 26.777 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 376 | PHE | 0 | -0.012 | -0.023 | 30.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 377 | GLU | -1 | -0.912 | -0.956 | 32.082 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 411 | GLN | 0 | 0.006 | -0.007 | 11.180 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 412 | LEU | 0 | -0.054 | -0.041 | 7.416 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 413 | GLU | -1 | -0.817 | -0.911 | 11.424 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 414 | GLY | 0 | 0.009 | 0.014 | 13.902 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 415 | LEU | 0 | 0.006 | -0.018 | 14.509 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 416 | GLU | -1 | -0.971 | -0.980 | 14.321 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 417 | GLU | -1 | -0.801 | -0.901 | 17.028 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 418 | LEU | 0 | -0.005 | 0.003 | 18.389 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 419 | ARG | 1 | 0.918 | 0.949 | 20.576 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 420 | GLU | -1 | -0.824 | -0.889 | 22.000 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 421 | GLN | 0 | -0.031 | -0.023 | 20.836 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 422 | THR | 0 | -0.028 | 0.001 | 25.000 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 423 | VAL | 0 | -0.019 | 0.002 | 26.814 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 424 | VAL | 0 | -0.003 | -0.007 | 29.703 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 425 | VAL | 0 | -0.003 | 0.008 | 31.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 426 | PRO | 0 | -0.031 | -0.007 | 35.487 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 445 | THR | 0 | -0.022 | -0.028 | 48.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 446 | MET | 0 | -0.017 | 0.000 | 46.454 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 447 | PRO | 0 | 0.008 | 0.003 | 49.735 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 448 | ASP | -1 | -0.876 | -0.955 | 50.861 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 449 | GLU | -1 | -0.892 | -0.951 | 51.788 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 450 | ILE | 0 | -0.008 | -0.016 | 47.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 451 | LYS | 1 | 0.841 | 0.924 | 46.512 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 452 | ALA | 0 | -0.002 | 0.008 | 46.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 453 | HIS | 0 | 0.044 | 0.024 | 46.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 454 | LEU | 0 | -0.025 | -0.019 | 42.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 455 | GLN | 0 | -0.059 | -0.024 | 42.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 456 | GLU | -1 | -0.862 | -0.924 | 44.159 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 457 | ARG | 1 | 0.876 | 0.922 | 40.829 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 458 | LEU | 0 | -0.050 | -0.015 | 35.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 459 | GLN | 0 | -0.018 | -0.011 | 38.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 460 | GLU | -1 | -0.845 | -0.903 | 40.005 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 461 | ARG | 1 | 0.773 | 0.857 | 35.493 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 462 | VAL | 0 | -0.084 | -0.047 | 34.679 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 463 | GLY | 0 | 0.076 | 0.039 | 36.044 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 464 | GLU | -1 | -0.846 | -0.920 | 36.233 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 465 | HIS | 0 | -0.058 | -0.026 | 27.972 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 466 | LEU | 0 | 0.020 | 0.004 | 32.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 467 | GLU | -1 | -0.779 | -0.856 | 34.064 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 468 | LYS | 1 | 0.850 | 0.912 | 27.464 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 469 | ARG | 1 | 0.787 | 0.871 | 27.109 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 470 | LEU | 0 | -0.011 | -0.004 | 29.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 471 | GLN | 0 | -0.072 | -0.035 | 31.652 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 472 | ALA | 0 | -0.021 | 0.006 | 26.326 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 473 | SER | 0 | -0.060 | -0.057 | 24.868 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 474 | GLU | -1 | -0.842 | -0.905 | 20.467 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 475 | ARG | 1 | 0.838 | 0.906 | 19.046 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 476 | HIS | 0 | -0.018 | -0.006 | 16.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 477 | THR | 0 | -0.013 | -0.004 | 15.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 478 | PHE | 0 | 0.000 | -0.003 | 15.320 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 479 | ALA | 0 | -0.018 | -0.034 | 15.363 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 480 | SER | 0 | -0.047 | -0.056 | 17.371 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 481 | LEU | 0 | 0.022 | 0.010 | 20.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 482 | ASP | -1 | -0.789 | -0.882 | 23.141 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 483 | GLU | -1 | -0.744 | -0.838 | 16.721 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 484 | ALA | 0 | -0.026 | -0.006 | 20.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 485 | LEU | 0 | -0.036 | -0.030 | 21.471 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 486 | LEU | 0 | -0.037 | -0.018 | 21.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 487 | ALA | 0 | -0.064 | -0.016 | 19.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 488 | LEU | 0 | -0.012 | 0.014 | 21.410 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 489 | ASP | -1 | -0.756 | -0.850 | 24.961 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 490 | ASP | -1 | -0.722 | -0.844 | 27.214 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 491 | SER | 0 | -0.010 | -0.006 | 30.702 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 492 | MET | 0 | -0.038 | -0.008 | 25.132 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 493 | LEU | 0 | 0.032 | 0.015 | 28.235 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 494 | THR | 0 | -0.018 | -0.033 | 30.204 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 495 | SER | 0 | -0.073 | -0.034 | 32.283 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 496 | VAL | 0 | 0.011 | -0.001 | 28.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 497 | ALA | 0 | -0.010 | 0.003 | 32.342 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 498 | GLN | 0 | -0.072 | -0.044 | 34.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 499 | GLN | 0 | -0.079 | -0.020 | 34.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 500 | ASN | 0 | 0.007 | -0.018 | 33.678 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 501 | PRO | 0 | 0.023 | 0.020 | 34.413 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 502 | GLU | -1 | -0.884 | -0.949 | 35.013 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 503 | ILE | 0 | -0.029 | -0.008 | 29.668 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 504 | THR | 0 | 0.018 | -0.001 | 30.063 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 505 | ASP | -1 | -0.861 | -0.903 | 31.841 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 506 | GLY | 0 | -0.003 | -0.013 | 31.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 507 | ALA | 0 | 0.064 | 0.028 | 28.276 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 508 | VAL | 0 | -0.011 | -0.010 | 29.815 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 509 | ALA | 0 | -0.026 | -0.005 | 32.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 510 | PHE | 0 | -0.047 | -0.027 | 25.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 511 | ARG | 1 | 0.831 | 0.877 | 26.038 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 512 | GLN | 0 | -0.060 | -0.023 | 31.127 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 513 | LYS | 1 | 0.969 | 0.972 | 33.572 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 514 | ALA | 0 | 0.021 | 0.017 | 29.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 515 | ARG | 1 | 0.736 | 0.826 | 27.659 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 516 | ASP | -1 | -0.866 | -0.918 | 33.434 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 517 | ALA | 0 | -0.009 | -0.014 | 33.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 518 | PHE | 0 | 0.032 | 0.008 | 27.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 519 | THR | 0 | 0.015 | 0.025 | 33.356 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 520 | GLU | -1 | -0.871 | -0.897 | 36.723 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 521 | LEU | 0 | 0.003 | -0.022 | 31.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 522 | THR | 0 | -0.012 | -0.022 | 35.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 523 | VAL | 0 | -0.006 | -0.004 | 36.820 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 524 | ALA | 0 | -0.009 | 0.016 | 38.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 525 | ILE | 0 | 0.015 | -0.016 | 33.611 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 526 | VAL | 0 | -0.016 | 0.004 | 38.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 527 | SER | 0 | -0.069 | -0.054 | 40.866 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 528 | ALA | 0 | 0.024 | 0.021 | 40.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 529 | ASN | 0 | 0.016 | 0.007 | 39.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 530 | GLY | 0 | -0.028 | 0.008 | 43.021 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 531 | LEU | 0 | -0.084 | -0.024 | 45.523 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 532 | ALA | 0 | -0.038 | -0.047 | 43.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 533 | GLY | 0 | 0.020 | 0.025 | 40.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 534 | ARG | 1 | 0.921 | 0.985 | 34.060 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 535 | LEU | 0 | -0.028 | -0.010 | 36.658 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 536 | LYS | 1 | 0.950 | 0.970 | 37.166 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 537 | LEU | 0 | 0.077 | 0.025 | 33.538 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 538 | ASP | -1 | -0.812 | -0.913 | 38.146 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 539 | GLU | -1 | -0.907 | -0.954 | 39.781 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 540 | ALA | 0 | 0.081 | 0.059 | 40.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 541 | MET | 0 | -0.048 | -0.016 | 36.495 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 542 | ARG | 1 | 0.804 | 0.903 | 35.715 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 543 | SER | 0 | -0.008 | -0.018 | 36.375 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 544 | ALA | 0 | 0.020 | 0.018 | 35.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 545 | LEU | 0 | -0.005 | -0.010 | 30.496 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 546 | GLN | 0 | -0.006 | -0.007 | 32.257 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 547 | ARG | 1 | 0.801 | 0.887 | 34.245 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 548 | LEU | 0 | -0.008 | -0.007 | 29.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 549 | ASP | -1 | -0.792 | -0.907 | 29.202 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 550 | ALA | 0 | -0.060 | -0.020 | 29.658 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 551 | LEU | 0 | -0.029 | -0.015 | 29.454 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 552 | ALA | 0 | -0.028 | 0.001 | 25.145 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 553 | ASP | -1 | -0.883 | -0.925 | 25.983 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 554 | THR | 0 | -0.016 | -0.030 | 21.662 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 555 | PRO | 0 | -0.011 | -0.010 | 18.126 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 556 | GLU | -1 | -0.838 | -0.915 | 17.561 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 557 | ARG | 1 | 0.806 | 0.872 | 19.391 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 558 | LEU | 0 | 0.013 | 0.008 | 21.333 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 559 | ALA | 0 | -0.023 | -0.002 | 17.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 560 | TRP | 0 | 0.023 | 0.010 | 19.450 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 561 | LEU | 0 | 0.005 | -0.008 | 21.616 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 562 | ALA | 0 | 0.012 | 0.002 | 20.632 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 563 | ALA | 0 | -0.015 | -0.003 | 19.308 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 564 | GLU | -1 | -0.757 | -0.849 | 21.220 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 565 | LEU | 0 | -0.090 | -0.032 | 24.716 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 566 | ASN | 0 | -0.088 | -0.079 | 22.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 567 | HIS | 0 | -0.063 | -0.019 | 24.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 568 | ALA | 0 | -0.010 | -0.004 | 24.709 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 569 | ASP | -1 | -0.889 | -0.939 | 26.411 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 570 | ASN | 0 | 0.012 | 0.008 | 28.965 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 571 | VAL | 0 | 0.024 | -0.012 | 30.897 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 572 | ASP | -1 | -0.832 | -0.925 | 33.007 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 573 | HIS | 0 | -0.035 | -0.010 | 29.208 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 574 | GLN | 0 | 0.030 | 0.009 | 25.794 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 575 | GLN | 0 | -0.025 | 0.000 | 29.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 576 | LEU | 0 | -0.006 | -0.029 | 30.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 577 | LEU | 0 | -0.043 | -0.016 | 24.921 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 578 | ASP | -1 | -0.871 | -0.935 | 28.122 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 579 | ALA | 0 | -0.053 | -0.011 | 29.818 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 580 | MET | 0 | -0.051 | -0.018 | 29.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 581 | ARG | 1 | 1.020 | 1.010 | 25.389 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 582 | GLY | 0 | -0.054 | -0.026 | 26.549 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 583 | GLN | 0 | -0.027 | -0.007 | 27.583 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 584 | THR | 0 | -0.018 | -0.009 | 28.064 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 585 | VAL | 0 | -0.026 | -0.021 | 28.067 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 586 | GLN | 0 | -0.036 | -0.028 | 29.603 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 587 | SER | 0 | -0.018 | -0.011 | 29.888 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 588 | PRO | 0 | 0.069 | 0.022 | 26.097 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 589 | VAL | 0 | 0.023 | 0.034 | 24.982 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 590 | LEU | 0 | 0.012 | 0.001 | 25.008 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 591 | ALA | 0 | -0.020 | -0.010 | 24.760 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 592 | ALA | 0 | 0.009 | 0.005 | 20.943 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 593 | ALA | 0 | 0.043 | 0.014 | 20.951 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 594 | LEU | 0 | -0.012 | 0.006 | 22.377 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 595 | ALA | 0 | -0.037 | -0.015 | 18.805 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 596 | GLU | -1 | -0.758 | -0.843 | 16.444 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 597 | ALA | 0 | 0.035 | 0.019 | 18.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 598 | GLN | 0 | -0.063 | -0.035 | 19.520 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 599 | ARG | 1 | 0.898 | 0.930 | 12.188 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 600 | ARG | 1 | 0.894 | 0.931 | 16.146 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 601 | LYS | 1 | 0.813 | 0.902 | 17.772 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 602 | VAL | 0 | 0.017 | 0.000 | 15.115 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 603 | ALA | 0 | 0.046 | 0.029 | 14.485 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 604 | VAL | 0 | -0.020 | -0.013 | 15.705 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 605 | ILE | 0 | -0.015 | 0.004 | 19.030 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 606 | ALA | 0 | 0.042 | 0.019 | 14.628 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 607 | GLU | -1 | -0.794 | -0.875 | 15.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 608 | ASN | 0 | -0.012 | -0.019 | 17.538 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 609 | ILE | 0 | 0.037 | 0.027 | 18.625 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 610 | ARG | 1 | 0.720 | 0.818 | 14.963 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 611 | LYS | 1 | 0.905 | 0.939 | 18.284 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 612 | GLH | 0 | -0.037 | -0.032 | 21.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 613 | VAL | 0 | -0.046 | -0.008 | 21.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 614 | ILE | 0 | 0.005 | -0.008 | 17.212 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 615 | PHE | 0 | 0.006 | 0.016 | 20.489 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 616 | PRO | 0 | 0.049 | 0.023 | 21.723 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 617 | SER | 0 | -0.059 | -0.025 | 23.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 618 | LEU | 0 | -0.031 | -0.006 | 18.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 619 | TYR | 0 | 0.009 | 0.015 | 19.692 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 620 | ARG | 1 | 0.944 | 0.982 | 24.808 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 621 | PRO | 0 | 0.026 | -0.006 | 27.416 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 622 | GLY | 0 | -0.043 | -0.019 | 29.807 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 623 | GLN | 0 | -0.075 | -0.036 | 24.001 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 624 | PRO | 0 | 0.011 | 0.019 | 26.281 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 625 | ASP | -1 | -0.820 | -0.923 | 22.679 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 626 | SER | 0 | -0.021 | -0.019 | 21.416 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 627 | ASN | 0 | -0.012 | -0.017 | 20.896 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 628 | VAL | 0 | 0.018 | 0.008 | 19.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 629 | ALA | 0 | -0.016 | -0.003 | 17.184 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 630 | LEU | 0 | -0.011 | 0.004 | 15.934 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 631 | LEU | 0 | -0.008 | -0.011 | 16.171 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 632 | ARG | 1 | 0.903 | 0.950 | 13.383 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 633 | ARG | 1 | 0.830 | 0.902 | 11.416 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 634 | ALA | 0 | 0.018 | 0.013 | 11.724 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 635 | GLU | -1 | -0.888 | -0.950 | 12.413 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 636 | GLU | -1 | -0.798 | -0.882 | 6.327 | -1.188 | -1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 637 | GLN | 0 | -0.024 | -0.044 | 8.524 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 638 | LEU | 0 | -0.031 | -0.015 | 10.231 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 639 | ARG | 1 | 0.810 | 0.898 | 6.412 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 640 | HIS | 0 | -0.096 | -0.046 | 4.355 | 0.022 | 0.246 | 0.000 | -0.053 | -0.171 | 0.000 |
503 | B | 641 | ALA | 0 | -0.028 | 0.006 | 7.964 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | B | 642 | THR | 0 | -0.061 | -0.042 | 10.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | B | 643 | SER | 0 | -0.035 | -0.030 | 12.792 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | B | 644 | PRO | 0 | 0.057 | 0.014 | 15.868 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | B | 645 | ALA | 0 | 0.017 | 0.018 | 17.282 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | B | 646 | GLU | -1 | -0.783 | -0.881 | 11.037 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | B | 647 | ILE | 0 | -0.007 | 0.001 | 14.579 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | B | 648 | ASN | 0 | -0.053 | -0.033 | 16.329 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | B | 649 | GLN | 0 | 0.008 | -0.004 | 15.052 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | B | 650 | ALA | 0 | 0.018 | 0.023 | 14.337 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | B | 651 | LEU | 0 | 0.001 | -0.006 | 15.722 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | B | 652 | ASN | 0 | 0.017 | 0.007 | 19.281 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | B | 653 | ASP | -1 | -0.755 | -0.816 | 14.972 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | B | 654 | ILE | 0 | -0.022 | -0.013 | 18.224 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | B | 655 | VAL | 0 | -0.076 | -0.049 | 20.480 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | B | 656 | ASP | -1 | -0.940 | -0.967 | 21.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | B | 657 | ASN | 0 | -0.094 | -0.053 | 20.334 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | B | 658 | TYR | 0 | 0.027 | 0.028 | 22.576 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | B | 659 | SER | 0 | -0.003 | -0.002 | 24.110 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | B | 660 | ALA | 0 | -0.008 | -0.001 | 27.348 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | B | 661 | ARG | 1 | 0.955 | 0.977 | 29.173 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | B | 672 | SER | 0 | 0.021 | -0.012 | 30.701 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | B | 673 | THR | 0 | -0.021 | -0.003 | 29.507 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | B | 674 | THR | 0 | 0.024 | 0.009 | 23.797 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | B | 675 | VAL | 0 | 0.065 | 0.030 | 25.296 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | B | 676 | GLU | -1 | -0.839 | -0.899 | 26.599 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | B | 677 | MET | 0 | 0.042 | 0.023 | 26.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | B | 678 | ALA | 0 | 0.029 | 0.016 | 22.742 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | B | 679 | LYS | 1 | 0.822 | 0.896 | 24.380 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | B | 680 | ALA | 0 | -0.063 | -0.035 | 26.714 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | B | 681 | TRP | 0 | -0.027 | -0.025 | 22.961 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | B | 682 | ARG | 1 | 0.875 | 0.949 | 22.477 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | B | 683 | ASN | 0 | -0.033 | -0.025 | 24.187 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | B | 684 | LYS | 1 | 0.911 | 0.976 | 26.791 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | B | 685 | GLU | -1 | -0.922 | -0.953 | 25.247 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |