FMODB ID: 6N5JZ
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 | 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 | 537 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -10022272.264775 |
---|---|
FMO2-HF: Nuclear repulsion | 9817920.522165 |
FMO2-HF: Total energy | -204351.74261 |
FMO2-MP2: Total energy | -204949.746732 |
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. |
2.919 | 4.367 | -0.011 | -0.741 | -0.697 | 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 | 0.004 | -0.008 | 3.864 | 0.540 | 1.828 | -0.010 | -0.706 | -0.572 | 0.004 |
4 | B | 31 | LEU | 0 | 0.042 | 0.037 | 6.784 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 32 | ARG | 1 | 0.881 | 0.929 | 8.650 | 1.330 | 1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 33 | GLN | 0 | 0.041 | 0.033 | 12.423 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 54 | LYS | 1 | 0.780 | 0.851 | 25.531 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 55 | LEU | 0 | 0.022 | 0.009 | 28.691 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 56 | PRO | 0 | -0.024 | 0.001 | 24.265 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 57 | GLU | -1 | -0.773 | -0.866 | 22.985 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 58 | SER | 0 | -0.020 | -0.019 | 22.918 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 59 | VAL | 0 | 0.000 | 0.003 | 17.149 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 60 | SER | 0 | -0.040 | -0.018 | 20.484 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 61 | ASP | -1 | -0.871 | -0.941 | 19.903 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 62 | VAL | 0 | -0.067 | -0.034 | 15.724 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 63 | ARG | 1 | 0.914 | 0.973 | 11.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 64 | PHE | 0 | 0.038 | 0.017 | 13.671 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 65 | SER | 0 | -0.014 | -0.018 | 8.468 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 66 | SER | 0 | 0.008 | 0.012 | 9.255 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 67 | PRO | 0 | 0.041 | 0.011 | 11.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 68 | GLN | 0 | -0.001 | 0.014 | 13.506 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 69 | GLY | 0 | 0.035 | 0.026 | 16.740 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 70 | GLN | 0 | -0.090 | -0.066 | 20.111 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 71 | GLY | 0 | 0.072 | 0.032 | 22.778 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 72 | GLU | -1 | -0.984 | -0.992 | 26.421 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 73 | SER | 0 | -0.057 | -0.045 | 26.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 74 | ARG | 1 | 0.857 | 0.927 | 27.335 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 75 | THR | 0 | 0.004 | -0.012 | 28.986 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 76 | LEU | 0 | -0.049 | -0.022 | 27.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 77 | THR | 0 | 0.003 | -0.019 | 29.372 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 78 | ASP | -1 | -0.899 | -0.924 | 30.389 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 79 | SER | 0 | 0.009 | -0.013 | 31.195 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 80 | ALA | 0 | -0.038 | -0.004 | 31.661 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 81 | GLY | 0 | 0.050 | 0.017 | 31.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 82 | PRO | 0 | -0.029 | -0.032 | 33.210 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 83 | ARG | 1 | 0.894 | 0.951 | 23.963 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 84 | GLN | 0 | 0.010 | 0.007 | 28.963 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 85 | ILE | 0 | 0.014 | 0.005 | 26.447 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 86 | THR | 0 | -0.038 | -0.013 | 27.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 87 | LEU | 0 | -0.022 | -0.017 | 24.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 88 | ARG | 1 | 0.860 | 0.907 | 25.021 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 89 | GLN | 0 | -0.013 | 0.007 | 24.263 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 90 | PHE | 0 | 0.018 | 0.017 | 22.501 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 91 | GLU | -1 | -0.859 | -0.909 | 25.280 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 92 | ASN | 0 | -0.031 | -0.024 | 19.878 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 93 | GLY | 0 | -0.002 | 0.013 | 22.202 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 94 | VAL | 0 | 0.002 | 0.004 | 18.172 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 95 | THR | 0 | -0.031 | -0.023 | 20.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 96 | GLU | -1 | -0.826 | -0.875 | 19.996 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 97 | LEU | 0 | 0.012 | 0.012 | 20.823 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 98 | GLN | 0 | -0.009 | -0.006 | 21.616 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 99 | LEU | 0 | 0.038 | 0.034 | 22.316 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 100 | SER | 0 | 0.051 | 0.040 | 25.428 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 101 | ARG | 1 | 0.776 | 0.859 | 20.678 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 102 | PRO | 0 | -0.017 | 0.020 | 23.315 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 103 | PRO | 0 | 0.007 | 0.011 | 26.438 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 104 | LEU | 0 | 0.021 | 0.007 | 28.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 105 | THR | 0 | 0.009 | -0.007 | 28.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 106 | SER | 0 | 0.021 | 0.019 | 26.474 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 107 | LEU | 0 | -0.003 | 0.003 | 29.062 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 108 | VAL | 0 | 0.030 | 0.022 | 25.501 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 109 | LEU | 0 | -0.031 | -0.020 | 28.902 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 110 | SER | 0 | 0.027 | 0.001 | 28.920 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 111 | GLY | 0 | 0.015 | 0.009 | 30.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 112 | GLY | 0 | -0.014 | -0.001 | 33.460 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 113 | GLY | 0 | -0.041 | -0.025 | 35.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 114 | ALA | 0 | 0.065 | 0.019 | 38.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 115 | LYS | 1 | 0.854 | 0.935 | 36.453 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 116 | GLY | 0 | 0.039 | 0.017 | 39.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 117 | ALA | 0 | 0.023 | 0.007 | 40.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 118 | ALA | 0 | 0.027 | 0.011 | 39.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 119 | TYR | 0 | -0.002 | -0.001 | 35.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 120 | PRO | 0 | -0.007 | -0.016 | 39.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 121 | GLY | 0 | 0.041 | 0.028 | 41.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 122 | ALA | 0 | 0.025 | 0.012 | 36.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 123 | MET | 0 | -0.045 | -0.018 | 36.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 124 | LEU | 0 | -0.019 | -0.002 | 40.277 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 125 | ALA | 0 | 0.084 | 0.053 | 39.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 126 | LEU | 0 | -0.034 | -0.021 | 34.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 127 | GLU | -1 | -0.922 | -0.971 | 38.858 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 128 | GLU | -1 | -0.941 | -0.957 | 42.272 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 129 | LYS | 1 | 0.813 | 0.887 | 37.856 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 130 | GLY | 0 | -0.014 | 0.005 | 40.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 131 | MET | 0 | -0.035 | -0.033 | 34.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 132 | LEU | 0 | 0.002 | 0.008 | 36.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 133 | ASP | -1 | -0.850 | -0.920 | 37.688 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 134 | GLY | 0 | -0.031 | -0.004 | 35.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 135 | ILE | 0 | -0.034 | -0.001 | 32.334 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 136 | ARG | 1 | 0.922 | 0.953 | 32.066 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 137 | SER | 0 | 0.000 | 0.011 | 29.653 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 138 | MET | 0 | -0.014 | 0.002 | 31.695 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 139 | SER | 0 | 0.041 | 0.028 | 27.138 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 140 | GLY | 0 | 0.027 | 0.027 | 29.935 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 141 | SER | 0 | 0.017 | -0.015 | 29.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 142 | SER | 0 | 0.034 | 0.017 | 31.760 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 143 | ALA | 0 | 0.004 | -0.009 | 34.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 144 | GLY | 0 | 0.047 | 0.035 | 34.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 145 | GLY | 0 | -0.034 | -0.016 | 34.850 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 146 | ILE | 0 | 0.034 | 0.001 | 35.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 147 | THR | 0 | -0.019 | -0.009 | 37.549 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 148 | ALA | 0 | 0.042 | 0.023 | 34.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 149 | ALA | 0 | 0.027 | 0.011 | 36.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 150 | LEU | 0 | -0.035 | -0.015 | 38.957 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 151 | LEU | 0 | 0.007 | 0.007 | 37.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 152 | ALA | 0 | 0.051 | 0.023 | 36.731 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 153 | SER | 0 | -0.090 | -0.053 | 38.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 154 | GLY | 0 | 0.061 | 0.031 | 41.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 155 | MET | 0 | -0.091 | -0.041 | 43.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 156 | SER | 0 | 0.056 | 0.032 | 43.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 157 | PRO | 0 | 0.059 | 0.034 | 43.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 158 | ALA | 0 | 0.024 | 0.009 | 45.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 159 | ALA | 0 | -0.011 | 0.000 | 48.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 160 | PHE | 0 | 0.068 | 0.023 | 41.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 161 | LYS | 1 | 0.948 | 0.985 | 46.276 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 162 | THR | 0 | -0.039 | -0.012 | 47.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 163 | LEU | 0 | -0.008 | 0.009 | 45.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 164 | SER | 0 | 0.014 | -0.024 | 45.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 165 | ASP | -1 | -0.888 | -0.936 | 47.174 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 166 | LYS | 1 | 0.886 | 0.928 | 49.948 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 167 | MET | 0 | 0.001 | 0.006 | 45.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 168 | ASP | -1 | -0.820 | -0.896 | 46.420 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 169 | LEU | 0 | -0.017 | -0.003 | 47.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 170 | ILE | 0 | 0.016 | -0.003 | 47.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 171 | SER | 0 | -0.014 | -0.027 | 43.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 172 | LEU | 0 | -0.043 | -0.018 | 45.423 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 173 | LEU | 0 | -0.022 | -0.008 | 47.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 174 | ASP | -1 | -0.814 | -0.924 | 45.429 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 175 | SER | 0 | -0.097 | -0.047 | 44.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 176 | SER | 0 | -0.070 | -0.034 | 45.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 177 | ASN | 0 | -0.104 | -0.016 | 47.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 178 | LYS | 1 | 0.893 | 0.952 | 40.772 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 202 | ILE | 0 | 0.006 | -0.011 | 29.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 203 | GLY | 0 | -0.020 | 0.000 | 30.130 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 204 | GLY | 0 | 0.050 | 0.031 | 28.612 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 205 | PHE | 0 | -0.010 | -0.006 | 29.870 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 206 | SER | 0 | 0.045 | 0.016 | 29.013 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 207 | GLU | -1 | -0.787 | -0.903 | 31.677 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 208 | LEU | 0 | -0.031 | -0.014 | 33.862 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 209 | LEU | 0 | -0.027 | -0.009 | 33.966 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 210 | LEU | 0 | -0.005 | -0.006 | 33.442 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 211 | ASN | 0 | -0.003 | 0.015 | 37.326 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 212 | VAL | 0 | -0.036 | -0.013 | 39.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 213 | LEU | 0 | 0.057 | 0.021 | 38.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 214 | PRO | 0 | -0.036 | -0.007 | 42.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 215 | ARG | 1 | 0.817 | 0.909 | 41.648 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 216 | ILE | 0 | -0.068 | -0.042 | 46.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 217 | ASP | -1 | -0.858 | -0.913 | 44.131 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 218 | SER | 0 | -0.032 | -0.033 | 47.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 219 | ARG | 1 | 0.805 | 0.883 | 47.235 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 220 | ALA | 0 | -0.063 | -0.061 | 49.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 221 | GLU | -1 | -0.780 | -0.868 | 47.974 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 222 | PRO | 0 | -0.013 | -0.013 | 50.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 223 | LEU | 0 | 0.055 | 0.030 | 43.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 224 | GLU | -1 | -0.775 | -0.886 | 45.121 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 225 | ARG | 1 | 0.790 | 0.878 | 47.071 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 226 | LEU | 0 | 0.048 | 0.027 | 48.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 227 | LEU | 0 | 0.047 | 0.017 | 42.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 228 | ARG | 1 | 0.866 | 0.958 | 46.225 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 229 | ASP | -1 | -0.839 | -0.880 | 47.760 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 230 | GLU | -1 | -0.805 | -0.896 | 47.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 231 | THR | 0 | -0.004 | -0.024 | 43.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 232 | ARG | 1 | 0.821 | 0.883 | 45.977 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 233 | LYS | 1 | 0.777 | 0.864 | 48.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 234 | ALA | 0 | -0.004 | 0.020 | 45.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 235 | VAL | 0 | 0.068 | 0.028 | 44.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 236 | LEU | 0 | -0.038 | -0.012 | 46.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 237 | GLY | 0 | 0.021 | 0.020 | 50.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 238 | GLN | 0 | -0.006 | 0.002 | 45.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 239 | ILE | 0 | 0.019 | 0.003 | 47.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 240 | ALA | 0 | -0.036 | -0.014 | 49.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 241 | THR | 0 | -0.040 | -0.038 | 50.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 242 | HIS | 1 | 0.815 | 0.913 | 46.253 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 243 | PRO | 0 | 0.065 | 0.024 | 50.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 244 | GLU | -1 | -0.973 | -0.983 | 50.489 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 245 | VAL | 0 | 0.048 | 0.012 | 46.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 246 | ALA | 0 | 0.001 | 0.008 | 49.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 247 | ARG | 1 | 0.897 | 0.954 | 51.725 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 248 | GLN | 0 | -0.025 | 0.003 | 48.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 249 | PRO | 0 | 0.031 | -0.001 | 50.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 250 | THR | 0 | 0.005 | 0.002 | 45.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 251 | VAL | 0 | 0.062 | 0.048 | 46.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 252 | ALA | 0 | 0.040 | 0.027 | 48.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 253 | ALA | 0 | -0.004 | 0.001 | 49.420 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 254 | ILE | 0 | -0.023 | -0.001 | 44.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 255 | ALA | 0 | 0.051 | 0.019 | 48.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 256 | SER | 0 | -0.006 | -0.016 | 51.040 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 257 | ARG | 1 | 0.914 | 0.973 | 48.224 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 258 | LEU | 0 | 0.013 | 0.023 | 46.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 259 | GLN | 0 | -0.024 | -0.022 | 50.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 260 | SER | 0 | -0.066 | -0.038 | 53.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 261 | GLY | 0 | -0.013 | 0.001 | 53.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 262 | SER | 0 | -0.049 | -0.028 | 48.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 263 | GLY | 0 | -0.020 | -0.008 | 46.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 264 | VAL | 0 | 0.020 | 0.011 | 42.090 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 265 | THR | 0 | -0.051 | -0.050 | 40.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 266 | PHE | 0 | 0.038 | 0.007 | 35.044 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 267 | GLY | 0 | 0.058 | 0.032 | 37.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 268 | ASP | -1 | -0.904 | -0.926 | 38.670 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 269 | LEU | 0 | 0.021 | 0.008 | 38.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 270 | ASP | -1 | -0.920 | -0.952 | 34.441 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 271 | ARG | 1 | 0.828 | 0.897 | 37.206 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 272 | LEU | 0 | -0.029 | -0.019 | 40.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 273 | SER | 0 | -0.032 | -0.010 | 36.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 274 | ALA | 0 | -0.016 | -0.001 | 38.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 275 | TYR | 0 | -0.079 | -0.047 | 39.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 276 | ILE | 0 | -0.053 | -0.031 | 42.011 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 277 | PRO | 0 | 0.077 | 0.049 | 39.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 278 | GLN | 0 | 0.009 | -0.006 | 39.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 279 | ILE | 0 | -0.059 | -0.021 | 40.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 280 | LYS | 1 | 0.762 | 0.864 | 35.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 281 | THR | 0 | 0.032 | 0.018 | 32.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 282 | LEU | 0 | -0.049 | -0.027 | 33.492 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 283 | ASN | 0 | 0.017 | 0.002 | 27.894 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 284 | ILE | 0 | -0.018 | -0.008 | 31.188 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 285 | THR | 0 | -0.008 | -0.006 | 26.957 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 286 | GLY | 0 | 0.038 | 0.002 | 29.676 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 287 | THR | 0 | 0.004 | 0.003 | 27.836 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 288 | ALA | 0 | 0.018 | 0.026 | 29.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 289 | MET | 0 | -0.016 | -0.004 | 31.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 290 | PHE | 0 | 0.034 | 0.009 | 32.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 291 | GLU | -1 | -0.831 | -0.896 | 31.483 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 292 | GLY | 0 | -0.026 | -0.010 | 32.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 293 | ARG | 1 | 0.758 | 0.848 | 25.856 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 294 | PRO | 0 | 0.051 | 0.020 | 25.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 295 | GLN | 0 | -0.030 | -0.029 | 26.720 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 296 | LEU | 0 | 0.008 | 0.015 | 22.174 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 297 | VAL | 0 | -0.052 | -0.021 | 26.758 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 298 | VAL | 0 | 0.016 | -0.007 | 26.516 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 299 | PHE | 0 | -0.019 | -0.008 | 29.934 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 300 | ASN | 0 | 0.079 | 0.037 | 28.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 301 | ALA | 0 | 0.036 | 0.017 | 32.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 302 | SER | 0 | 0.006 | 0.010 | 28.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 303 | HIS | 0 | -0.079 | -0.042 | 26.536 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 304 | THR | 0 | -0.023 | -0.021 | 31.720 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 305 | PRO | 0 | 0.035 | 0.039 | 34.841 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 306 | ASP | -1 | -0.821 | -0.916 | 36.925 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 307 | LEU | 0 | -0.012 | 0.007 | 37.465 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 308 | GLU | -1 | -0.773 | -0.875 | 40.288 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 309 | VAL | 0 | 0.036 | 0.016 | 38.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 310 | ALA | 0 | -0.022 | -0.010 | 40.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 311 | GLN | 0 | -0.016 | -0.007 | 41.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 312 | ALA | 0 | 0.012 | 0.006 | 36.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 313 | ALA | 0 | 0.011 | -0.004 | 37.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 314 | HIS | 0 | -0.008 | -0.001 | 38.788 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 315 | ILE | 0 | 0.005 | 0.004 | 37.112 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 316 | SER | 0 | -0.046 | -0.029 | 34.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 317 | GLY | 0 | 0.029 | 0.024 | 36.056 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 318 | SER | 0 | -0.036 | -0.010 | 38.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 319 | PHE | 0 | -0.004 | -0.045 | 36.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 320 | PRO | 0 | -0.051 | 0.014 | 35.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 321 | GLY | 0 | 0.034 | 0.005 | 37.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 322 | VAL | 0 | -0.031 | -0.011 | 38.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 323 | PHE | 0 | 0.070 | 0.035 | 37.864 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 324 | GLN | 0 | 0.011 | -0.012 | 39.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 325 | LYS | 1 | 0.889 | 0.941 | 42.435 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 326 | VAL | 0 | 0.017 | 0.027 | 39.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 327 | SER | 0 | 0.033 | 0.025 | 41.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 328 | LEU | 0 | -0.037 | -0.019 | 36.700 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 346 | GLY | 0 | 0.056 | 0.031 | 26.705 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 347 | VAL | 0 | -0.058 | -0.046 | 27.752 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 348 | MET | 0 | 0.013 | -0.006 | 28.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 349 | ILE | 0 | -0.025 | -0.001 | 29.357 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 350 | ASN | 0 | -0.009 | -0.005 | 27.147 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 351 | VAL | 0 | 0.062 | 0.030 | 25.050 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 352 | PRO | 0 | -0.037 | -0.019 | 21.182 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 353 | VAL | 0 | 0.061 | 0.026 | 21.957 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 354 | PRO | 0 | 0.053 | 0.023 | 17.716 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 355 | GLU | -1 | -0.855 | -0.895 | 19.337 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 356 | MET | 0 | -0.088 | -0.020 | 21.784 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 357 | ILE | 0 | -0.008 | -0.001 | 21.010 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 358 | ASP | -1 | -0.890 | -0.941 | 21.076 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 359 | LYS | 1 | 0.857 | 0.922 | 13.948 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 360 | ASN | 0 | -0.029 | -0.021 | 18.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 361 | PHE | 0 | -0.036 | -0.020 | 15.836 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 362 | ASP | -1 | -0.779 | -0.887 | 18.417 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 363 | SER | 0 | -0.037 | -0.048 | 18.304 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 364 | GLY | 0 | 0.008 | 0.003 | 17.307 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 365 | PRO | 0 | -0.037 | -0.016 | 14.354 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 366 | LEU | 0 | -0.028 | -0.001 | 16.067 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 367 | ARG | 1 | 0.825 | 0.904 | 17.750 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 368 | ARG | 1 | 0.857 | 0.912 | 20.472 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 369 | ASN | 0 | -0.048 | -0.030 | 23.415 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 370 | ASP | -1 | -0.714 | -0.823 | 23.504 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 371 | ASN | 0 | -0.033 | -0.027 | 22.713 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 372 | LEU | 0 | 0.001 | 0.009 | 26.329 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 373 | ILE | 0 | -0.009 | -0.007 | 23.589 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 374 | LEU | 0 | 0.007 | 0.008 | 28.165 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 375 | GLU | -1 | -0.867 | -0.926 | 26.473 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 376 | PHE | 0 | -0.005 | -0.015 | 30.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 377 | GLU | -1 | -0.779 | -0.844 | 31.811 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 411 | GLN | 0 | 0.010 | -0.009 | 11.884 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 412 | LEU | 0 | -0.051 | -0.027 | 7.781 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 413 | GLU | -1 | -0.811 | -0.912 | 12.025 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 414 | GLY | 0 | 0.010 | 0.010 | 13.856 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 415 | LEU | 0 | -0.011 | -0.025 | 14.441 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 416 | GLU | -1 | -0.959 | -0.972 | 14.623 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 417 | GLU | -1 | -0.757 | -0.873 | 17.537 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 418 | LEU | 0 | -0.010 | 0.000 | 18.159 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 419 | ARG | 1 | 0.882 | 0.943 | 20.775 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 420 | GLU | -1 | -0.798 | -0.882 | 22.252 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 421 | GLN | 0 | 0.016 | 0.006 | 20.922 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 422 | THR | 0 | -0.069 | -0.026 | 25.208 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 423 | VAL | 0 | -0.010 | -0.006 | 27.029 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 424 | VAL | 0 | -0.029 | -0.007 | 29.725 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 425 | VAL | 0 | 0.011 | 0.007 | 31.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 426 | PRO | 0 | -0.107 | -0.082 | 35.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 445 | THR | 0 | -0.017 | -0.024 | 48.368 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 446 | MET | 0 | -0.011 | 0.002 | 45.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 447 | PRO | 0 | 0.014 | 0.010 | 49.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 448 | ASP | -1 | -0.881 | -0.954 | 50.442 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 449 | GLU | -1 | -0.872 | -0.940 | 51.316 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 450 | ILE | 0 | -0.002 | -0.008 | 46.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 451 | LYS | 1 | 0.834 | 0.911 | 46.047 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 452 | ALA | 0 | -0.019 | 0.004 | 46.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 453 | HIS | 0 | 0.038 | 0.018 | 46.309 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 454 | LEU | 0 | -0.040 | -0.033 | 42.014 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 455 | GLN | 0 | -0.020 | -0.005 | 42.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 456 | GLU | -1 | -0.857 | -0.915 | 43.026 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 457 | ARG | 1 | 0.844 | 0.902 | 40.746 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 458 | LEU | 0 | -0.045 | -0.016 | 35.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 459 | GLN | 0 | -0.023 | -0.024 | 38.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 460 | GLU | -1 | -0.868 | -0.907 | 40.088 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 461 | ARG | 1 | 0.764 | 0.849 | 35.526 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 462 | VAL | 0 | -0.003 | -0.003 | 34.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 463 | GLY | 0 | 0.046 | 0.024 | 35.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 464 | GLU | -1 | -0.866 | -0.924 | 36.253 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 465 | HIS | 0 | -0.069 | -0.036 | 27.949 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 466 | LEU | 0 | 0.015 | 0.000 | 32.396 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 467 | GLU | -1 | -0.799 | -0.871 | 33.727 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 468 | LYS | 1 | 0.804 | 0.884 | 27.246 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 469 | ARG | 1 | 0.821 | 0.882 | 27.226 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 470 | LEU | 0 | -0.029 | -0.007 | 29.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 471 | GLN | 0 | -0.051 | -0.015 | 31.943 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 472 | ALA | 0 | -0.015 | 0.014 | 26.584 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 473 | SER | 0 | -0.079 | -0.069 | 25.192 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 474 | GLU | -1 | -0.812 | -0.899 | 20.656 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 475 | ARG | 1 | 0.848 | 0.895 | 19.529 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 476 | HIS | 0 | -0.016 | -0.009 | 16.865 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 477 | THR | 0 | -0.013 | -0.013 | 15.604 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 478 | PHE | 0 | 0.000 | 0.008 | 15.284 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 479 | ALA | 0 | -0.009 | -0.026 | 15.924 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 480 | SER | 0 | -0.064 | -0.054 | 17.707 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 481 | LEU | 0 | 0.042 | 0.013 | 21.012 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 482 | ASP | -1 | -0.794 | -0.875 | 23.101 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 483 | GLU | -1 | -0.750 | -0.854 | 16.864 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 484 | ALA | 0 | 0.002 | 0.013 | 20.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 485 | LEU | 0 | -0.027 | -0.022 | 21.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 486 | LEU | 0 | -0.040 | -0.020 | 21.334 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 487 | ALA | 0 | -0.038 | -0.017 | 19.414 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 488 | LEU | 0 | -0.013 | 0.008 | 21.194 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 489 | ASP | -1 | -0.757 | -0.842 | 24.639 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 490 | ASP | -1 | -0.733 | -0.842 | 26.916 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 491 | SER | 0 | -0.018 | -0.009 | 30.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 492 | MET | 0 | -0.029 | -0.004 | 25.183 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 493 | LEU | 0 | 0.020 | 0.017 | 27.967 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 494 | THR | 0 | -0.029 | -0.039 | 29.902 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 495 | SER | 0 | -0.050 | -0.040 | 32.205 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 496 | VAL | 0 | -0.005 | -0.003 | 28.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 497 | ALA | 0 | 0.009 | 0.013 | 32.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 498 | GLN | 0 | -0.074 | -0.041 | 34.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 499 | GLN | 0 | -0.063 | -0.021 | 34.678 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 500 | ASN | 0 | 0.035 | 0.009 | 33.538 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 501 | PRO | 0 | 0.040 | 0.034 | 34.260 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 502 | GLU | -1 | -0.862 | -0.934 | 35.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 503 | ILE | 0 | -0.061 | -0.019 | 29.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 504 | THR | 0 | 0.001 | -0.026 | 30.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 505 | ASP | -1 | -0.858 | -0.908 | 31.968 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 506 | GLY | 0 | -0.006 | -0.014 | 32.160 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 507 | ALA | 0 | 0.029 | 0.019 | 28.306 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 508 | VAL | 0 | 0.015 | -0.006 | 29.875 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 509 | ALA | 0 | -0.038 | -0.011 | 32.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 510 | PHE | 0 | -0.030 | -0.019 | 25.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 511 | ARG | 1 | 0.811 | 0.887 | 25.597 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 512 | GLN | 0 | -0.051 | -0.028 | 30.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 513 | LYS | 1 | 0.976 | 0.986 | 33.543 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 514 | ALA | 0 | 0.033 | 0.024 | 29.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 515 | ARG | 1 | 0.741 | 0.827 | 27.556 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 516 | ASP | -1 | -0.856 | -0.905 | 33.300 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 517 | ALA | 0 | 0.004 | 0.000 | 33.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 518 | PHE | 0 | 0.028 | 0.000 | 27.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 519 | THR | 0 | -0.014 | 0.002 | 33.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 520 | GLU | -1 | -0.841 | -0.895 | 36.781 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 521 | LEU | 0 | 0.007 | -0.010 | 31.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 522 | THR | 0 | 0.000 | -0.008 | 35.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 523 | VAL | 0 | 0.000 | 0.006 | 37.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 524 | ALA | 0 | -0.004 | 0.013 | 38.656 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 525 | ILE | 0 | -0.025 | -0.020 | 34.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 526 | VAL | 0 | -0.001 | -0.003 | 38.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 527 | SER | 0 | -0.056 | -0.048 | 41.508 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 528 | ALA | 0 | 0.023 | 0.016 | 40.875 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 529 | ASN | 0 | 0.015 | 0.003 | 39.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 530 | GLY | 0 | -0.036 | 0.004 | 43.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 531 | LEU | 0 | -0.096 | -0.043 | 45.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 532 | ALA | 0 | -0.035 | -0.032 | 43.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 533 | GLY | 0 | 0.026 | 0.038 | 40.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 534 | ARG | 1 | 0.895 | 0.957 | 34.176 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 535 | LEU | 0 | -0.024 | -0.003 | 37.141 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 536 | LYS | 1 | 0.941 | 0.958 | 38.138 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 537 | LEU | 0 | 0.058 | 0.022 | 34.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 538 | ASP | -1 | -0.815 | -0.905 | 38.713 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 539 | GLU | -1 | -0.870 | -0.913 | 40.246 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 540 | ALA | 0 | 0.110 | 0.063 | 40.210 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 541 | MET | 0 | -0.082 | -0.031 | 37.255 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 542 | ARG | 1 | 0.797 | 0.896 | 35.809 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 543 | SER | 0 | -0.055 | -0.057 | 36.031 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 544 | ALA | 0 | 0.028 | 0.023 | 35.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 545 | LEU | 0 | -0.031 | -0.017 | 30.582 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 546 | GLN | 0 | 0.009 | -0.003 | 32.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 547 | ARG | 1 | 0.793 | 0.870 | 33.625 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 548 | LEU | 0 | 0.021 | 0.020 | 29.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 549 | ASP | -1 | -0.801 | -0.905 | 28.742 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 550 | ALA | 0 | -0.058 | -0.030 | 29.314 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 551 | LEU | 0 | -0.030 | -0.006 | 29.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 552 | ALA | 0 | -0.028 | -0.011 | 25.040 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 553 | ASP | -1 | -0.888 | -0.924 | 25.475 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 554 | THR | 0 | -0.013 | -0.025 | 21.707 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 555 | PRO | 0 | 0.014 | -0.005 | 18.101 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 556 | GLU | -1 | -0.841 | -0.902 | 17.399 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 557 | ARG | 1 | 0.799 | 0.865 | 19.197 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 558 | LEU | 0 | -0.023 | -0.006 | 21.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 559 | ALA | 0 | -0.021 | -0.014 | 17.131 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 560 | TRP | 0 | 0.031 | 0.010 | 19.182 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 561 | LEU | 0 | 0.004 | -0.003 | 21.204 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 562 | ALA | 0 | 0.004 | -0.004 | 20.660 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 563 | ALA | 0 | -0.027 | -0.010 | 19.295 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 564 | GLU | -1 | -0.770 | -0.848 | 21.232 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 565 | LEU | 0 | -0.058 | -0.027 | 24.807 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 566 | ASN | 0 | -0.085 | -0.071 | 22.438 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 567 | HIS | 0 | -0.037 | -0.029 | 24.195 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 568 | ALA | 0 | -0.022 | -0.012 | 25.181 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 569 | ASP | -1 | -0.863 | -0.915 | 27.046 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 570 | ASN | 0 | 0.013 | 0.009 | 29.585 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 571 | VAL | 0 | 0.030 | 0.002 | 31.362 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 572 | ASP | -1 | -0.791 | -0.913 | 33.276 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 573 | HIS | 0 | -0.050 | -0.024 | 29.617 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 574 | GLN | 0 | 0.023 | 0.009 | 26.082 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 575 | GLN | 0 | -0.075 | -0.038 | 29.968 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 576 | LEU | 0 | -0.018 | -0.019 | 30.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 577 | LEU | 0 | -0.020 | -0.007 | 25.239 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 578 | ASP | -1 | -0.833 | -0.919 | 28.333 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 579 | ALA | 0 | -0.043 | -0.005 | 29.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 580 | MET | 0 | -0.045 | -0.016 | 30.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 581 | ARG | 1 | 0.982 | 0.994 | 26.190 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 582 | GLY | 0 | -0.020 | -0.006 | 26.513 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 583 | GLN | 0 | -0.043 | -0.018 | 27.524 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 584 | THR | 0 | -0.003 | 0.000 | 28.575 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 585 | VAL | 0 | -0.014 | -0.014 | 28.305 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 586 | GLN | 0 | -0.018 | -0.024 | 30.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 587 | SER | 0 | -0.012 | 0.001 | 29.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 588 | PRO | 0 | 0.037 | 0.009 | 25.561 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 589 | VAL | 0 | 0.063 | 0.032 | 24.773 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 590 | LEU | 0 | -0.005 | -0.001 | 25.083 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 591 | ALA | 0 | -0.004 | -0.009 | 24.851 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 592 | ALA | 0 | -0.003 | 0.003 | 20.837 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 593 | ALA | 0 | 0.041 | 0.016 | 20.911 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 594 | LEU | 0 | -0.004 | 0.008 | 22.905 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 595 | ALA | 0 | -0.036 | -0.011 | 18.873 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 596 | GLU | -1 | -0.753 | -0.836 | 16.905 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 597 | ALA | 0 | 0.036 | 0.025 | 19.094 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 598 | GLN | 0 | -0.068 | -0.037 | 19.170 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 599 | ARG | 1 | 0.884 | 0.918 | 12.420 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 600 | ARG | 1 | 0.846 | 0.916 | 16.276 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 601 | LYS | 1 | 0.802 | 0.877 | 18.310 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 602 | VAL | 0 | -0.008 | -0.003 | 15.249 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 603 | ALA | 0 | 0.040 | 0.018 | 14.585 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 604 | VAL | 0 | -0.013 | -0.013 | 15.657 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 605 | ILE | 0 | -0.019 | 0.000 | 18.903 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 606 | ALA | 0 | 0.032 | 0.014 | 14.188 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 607 | GLU | -1 | -0.775 | -0.859 | 15.645 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 608 | ASN | 0 | 0.005 | 0.002 | 17.326 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 609 | ILE | 0 | 0.027 | 0.020 | 18.096 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 610 | ARG | 1 | 0.753 | 0.828 | 14.399 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 611 | LYS | 1 | 0.913 | 0.945 | 17.711 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 612 | GLH | 0 | -0.069 | -0.051 | 20.963 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 613 | VAL | 0 | -0.047 | -0.015 | 20.502 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 614 | ILE | 0 | 0.009 | 0.006 | 16.130 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 615 | PHE | 0 | 0.065 | 0.039 | 19.458 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 616 | PRO | 0 | 0.002 | 0.014 | 21.191 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 617 | SER | 0 | -0.043 | -0.025 | 22.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 618 | LEU | 0 | -0.028 | -0.010 | 17.298 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 619 | TYR | 0 | 0.039 | 0.023 | 18.934 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 620 | ARG | 1 | 0.895 | 0.967 | 24.100 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 621 | PRO | 0 | 0.006 | -0.015 | 26.907 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 622 | GLY | 0 | 0.003 | 0.015 | 29.101 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 623 | GLN | 0 | -0.075 | -0.045 | 23.307 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 624 | PRO | 0 | -0.002 | 0.008 | 25.498 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 625 | ASP | -1 | -0.813 | -0.925 | 22.032 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 626 | SER | 0 | -0.024 | -0.011 | 20.516 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 627 | ASN | 0 | -0.012 | -0.026 | 20.033 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 628 | VAL | 0 | 0.005 | 0.008 | 18.655 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 629 | ALA | 0 | -0.004 | -0.002 | 16.335 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 630 | LEU | 0 | -0.029 | -0.001 | 15.272 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 631 | LEU | 0 | -0.014 | -0.009 | 15.836 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 632 | ARG | 1 | 0.917 | 0.945 | 12.928 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 633 | ARG | 1 | 0.823 | 0.900 | 11.085 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 634 | ALA | 0 | 0.037 | 0.015 | 11.286 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 635 | GLU | -1 | -0.872 | -0.937 | 12.114 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 636 | GLU | -1 | -0.803 | -0.900 | 5.775 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 637 | GLN | 0 | -0.049 | -0.035 | 7.707 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 638 | LEU | 0 | -0.014 | -0.014 | 9.857 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 639 | ARG | 1 | 0.800 | 0.892 | 5.846 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 640 | HIS | 0 | -0.116 | -0.059 | 4.540 | 0.077 | 0.237 | -0.001 | -0.035 | -0.125 | 0.000 |
503 | B | 641 | ALA | 0 | -0.038 | 0.000 | 7.953 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | B | 642 | THR | 0 | -0.051 | -0.035 | 10.385 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | B | 643 | SER | 0 | -0.046 | -0.055 | 12.753 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | B | 644 | PRO | 0 | 0.051 | 0.006 | 15.874 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | B | 645 | ALA | 0 | 0.043 | 0.028 | 17.546 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | B | 646 | GLU | -1 | -0.773 | -0.837 | 11.302 | 1.200 | 1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | B | 647 | ILE | 0 | 0.017 | 0.013 | 14.649 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | B | 648 | ASN | 0 | -0.044 | -0.028 | 16.286 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | B | 649 | GLN | 0 | 0.026 | 0.010 | 15.435 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | B | 650 | ALA | 0 | 0.021 | 0.016 | 13.857 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | B | 651 | LEU | 0 | -0.035 | -0.015 | 15.526 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | B | 652 | ASN | 0 | 0.002 | -0.007 | 19.269 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | B | 653 | ASP | -1 | -0.751 | -0.825 | 14.600 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | B | 654 | ILE | 0 | -0.020 | -0.001 | 17.924 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | B | 655 | VAL | 0 | -0.068 | -0.046 | 20.060 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | B | 656 | ASP | -1 | -0.912 | -0.954 | 21.433 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | B | 657 | ASN | 0 | -0.092 | -0.054 | 19.692 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | B | 658 | TYR | 0 | 0.005 | 0.006 | 22.277 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | B | 659 | SER | 0 | -0.006 | 0.005 | 23.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | B | 660 | ALA | 0 | -0.003 | 0.004 | 26.514 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | B | 661 | ARG | 1 | 0.961 | 0.987 | 28.704 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | B | 672 | SER | 0 | 0.020 | -0.011 | 29.902 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | B | 673 | THR | 0 | -0.019 | -0.014 | 28.740 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | B | 674 | THR | 0 | 0.017 | -0.002 | 23.125 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | B | 675 | VAL | 0 | 0.032 | 0.025 | 24.808 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | B | 676 | GLU | -1 | -0.815 | -0.900 | 26.115 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | B | 677 | MET | 0 | 0.024 | 0.032 | 25.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | B | 678 | ALA | 0 | 0.034 | 0.016 | 22.249 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | B | 679 | LYS | 1 | 0.815 | 0.886 | 23.752 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | B | 680 | ALA | 0 | -0.040 | -0.015 | 26.365 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | B | 681 | TRP | 0 | -0.016 | -0.025 | 22.565 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | B | 682 | ARG | 1 | 0.826 | 0.927 | 21.962 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | B | 683 | ASN | 0 | -0.027 | -0.018 | 23.714 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | B | 684 | LYS | 1 | 0.928 | 0.966 | 25.972 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | B | 685 | GLU | -1 | -0.920 | -0.944 | 24.857 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |