FMODB ID: 52N6Z
Calculation Name: 4I6J-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4I6J
Chain ID: B
UniProt ID: Q9R194
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 394 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6445222.27571 |
---|---|
FMO2-HF: Nuclear repulsion | 6285798.348263 |
FMO2-HF: Total energy | -159423.927447 |
FMO2-MP2: Total energy | -159881.88986 |
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:35:ASP)
Summations of interaction energy for
fragment #1(B:35:ASP)
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. |
-60.506 | -60.321 | 14.125 | -6.889 | -7.42 | 0.062 |
Interaction energy analysis for fragmet #1(B:35:ASP)
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 | 37 | GLY | 0 | 0.007 | 0.007 | 2.571 | -7.978 | -5.899 | 0.822 | -1.263 | -1.638 | 0.004 |
4 | B | 38 | ASN | 0 | -0.027 | -0.060 | 1.777 | -26.367 | -28.666 | 13.304 | -5.551 | -5.454 | 0.058 |
5 | B | 39 | LEU | 0 | -0.023 | 0.011 | 3.775 | -4.179 | -3.926 | 0.000 | -0.068 | -0.185 | 0.000 |
6 | B | 40 | LEU | 0 | 0.037 | 0.018 | 4.591 | -0.561 | -0.409 | -0.001 | -0.007 | -0.143 | 0.000 |
7 | B | 41 | GLN | 0 | 0.005 | -0.017 | 7.694 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 42 | ASP | -1 | -0.863 | -0.926 | 10.588 | 16.064 | 16.064 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 43 | ILE | 0 | 0.021 | 0.006 | 9.407 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 44 | ILE | 0 | 0.014 | 0.014 | 7.845 | -1.076 | -1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 45 | LEU | 0 | 0.032 | 0.020 | 11.688 | -1.158 | -1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 46 | GLN | 0 | -0.028 | -0.013 | 14.583 | -1.682 | -1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 47 | VAL | 0 | 0.010 | -0.001 | 12.067 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 48 | PHE | 0 | 0.037 | -0.006 | 12.793 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 49 | LYS | 1 | 0.796 | 0.905 | 16.920 | -14.724 | -14.724 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 50 | TYR | 0 | -0.041 | -0.017 | 18.032 | -0.957 | -0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 51 | LEU | 0 | -0.042 | 0.001 | 15.807 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 52 | PRO | 0 | 0.050 | 0.030 | 20.412 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 53 | LEU | 0 | 0.024 | 0.000 | 21.583 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 54 | LEU | 0 | 0.014 | -0.003 | 21.670 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 55 | ASP | -1 | -0.810 | -0.910 | 19.051 | 14.209 | 14.209 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 56 | ARG | 1 | 0.879 | 0.948 | 17.238 | -12.343 | -12.343 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 57 | ALA | 0 | 0.002 | 0.007 | 16.878 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 58 | HIS | 0 | 0.059 | 0.042 | 17.429 | 0.942 | 0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 59 | ALA | 0 | 0.038 | 0.030 | 13.618 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 60 | SER | 0 | -0.141 | -0.085 | 12.745 | 1.408 | 1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 61 | GLN | 0 | -0.005 | -0.016 | 14.069 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 62 | VAL | 0 | -0.039 | 0.002 | 8.525 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 63 | CYS | 0 | -0.036 | 0.000 | 7.405 | 2.602 | 2.602 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 64 | ARG | 1 | 0.994 | 0.987 | 9.723 | -23.774 | -23.774 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 65 | ASN | 0 | 0.010 | -0.002 | 7.006 | -1.837 | -1.837 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 66 | TRP | 0 | 0.064 | 0.007 | 6.254 | -3.177 | -3.177 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 67 | ASN | 0 | -0.070 | -0.026 | 10.344 | -2.272 | -2.272 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 68 | GLN | 0 | -0.079 | -0.049 | 12.025 | -1.381 | -1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 69 | VAL | 0 | 0.016 | 0.008 | 11.865 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 70 | PHE | 0 | 0.021 | 0.018 | 14.906 | -1.188 | -1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 71 | HIS | 0 | -0.031 | -0.009 | 17.585 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 72 | MET | 0 | 0.033 | 0.032 | 16.604 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 73 | PRO | 0 | 0.044 | 0.010 | 20.281 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 74 | ASP | -1 | -0.821 | -0.893 | 21.017 | 12.361 | 12.361 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 75 | LEU | 0 | -0.075 | -0.023 | 17.945 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 76 | TRP | 0 | -0.051 | -0.047 | 21.766 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 77 | ARG | 1 | 0.916 | 0.957 | 24.708 | -11.751 | -11.751 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 78 | CYS | 0 | 0.003 | -0.018 | 28.161 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 79 | PHE | 0 | -0.039 | -0.020 | 28.320 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 80 | GLU | -1 | -0.766 | -0.838 | 31.248 | 8.164 | 8.164 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 81 | PHE | 0 | -0.034 | -0.016 | 33.514 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 82 | GLU | -1 | -0.845 | -0.916 | 35.309 | 7.944 | 7.944 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 83 | LEU | 0 | -0.041 | -0.010 | 37.141 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 84 | ASN | 0 | -0.017 | -0.032 | 38.386 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 85 | GLN | 0 | 0.057 | 0.023 | 41.255 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 86 | PRO | 0 | 0.058 | 0.021 | 41.913 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 87 | ALA | 0 | -0.046 | -0.014 | 44.332 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 88 | THR | 0 | -0.049 | -0.040 | 46.413 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 89 | SER | 0 | -0.039 | 0.009 | 41.582 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 90 | TYR | 0 | 0.002 | 0.001 | 43.189 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 91 | LEU | 0 | -0.028 | -0.011 | 38.507 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 92 | LYS | 1 | 0.939 | 0.960 | 34.776 | -8.602 | -8.602 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 93 | ALA | 0 | 0.039 | 0.054 | 36.705 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 94 | THR | 0 | -0.015 | -0.010 | 31.575 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 95 | HIS | 0 | 0.029 | 0.015 | 30.501 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 96 | PRO | 0 | 0.106 | 0.038 | 32.589 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 97 | GLU | -1 | -0.824 | -0.904 | 30.222 | 9.275 | 9.275 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 98 | LEU | 0 | -0.062 | -0.023 | 26.449 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 99 | ILE | 0 | 0.083 | 0.033 | 29.657 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 100 | LYS | 1 | 0.866 | 0.923 | 32.530 | -8.990 | -8.990 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 101 | GLN | 0 | -0.010 | 0.004 | 24.627 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 102 | ILE | 0 | -0.008 | 0.000 | 27.517 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 103 | ILE | 0 | 0.053 | 0.041 | 29.579 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 104 | LYS | 1 | 0.927 | 0.967 | 29.928 | -10.037 | -10.037 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 105 | ARG | 1 | 0.858 | 0.914 | 21.762 | -12.684 | -12.684 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 106 | HIS | 1 | 0.815 | 0.888 | 23.457 | -11.681 | -11.681 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 107 | SER | 0 | 0.066 | 0.044 | 28.558 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 108 | ASN | 0 | 0.052 | 0.024 | 29.706 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 109 | HIS | 0 | -0.050 | -0.004 | 25.523 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 110 | LEU | 0 | 0.009 | 0.013 | 29.119 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 111 | GLN | 0 | -0.011 | 0.000 | 30.459 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 112 | TYR | 0 | -0.016 | -0.019 | 31.664 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 113 | VAL | 0 | 0.033 | 0.020 | 33.164 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 114 | SER | 0 | -0.032 | -0.037 | 35.584 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 115 | PHE | 0 | 0.003 | -0.004 | 36.960 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 116 | LYS | 1 | 0.847 | 0.925 | 36.403 | -8.449 | -8.449 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 117 | VAL | 0 | -0.018 | -0.019 | 40.649 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 118 | ASP | -1 | -0.739 | -0.859 | 43.390 | 6.843 | 6.843 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 119 | SER | 0 | 0.029 | 0.005 | 45.300 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 120 | SER | 0 | -0.030 | 0.005 | 46.396 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 121 | LYS | 1 | 0.960 | 0.981 | 47.835 | -5.727 | -5.727 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 122 | GLU | -1 | -0.848 | -0.930 | 46.372 | 6.388 | 6.388 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 123 | SER | 0 | -0.096 | -0.067 | 43.851 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 124 | ALA | 0 | 0.045 | 0.024 | 44.075 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 125 | GLU | -1 | -0.901 | -0.974 | 46.036 | 6.285 | 6.285 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 126 | ALA | 0 | 0.030 | 0.020 | 41.177 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 127 | ALA | 0 | 0.005 | -0.014 | 41.229 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 128 | CYS | 0 | -0.041 | -0.018 | 42.052 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 129 | ASP | -1 | -0.887 | -0.923 | 42.294 | 7.026 | 7.026 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 130 | ILE | 0 | -0.082 | -0.036 | 36.964 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 131 | LEU | 0 | 0.015 | 0.005 | 39.280 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 132 | SER | 0 | 0.002 | -0.006 | 41.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 133 | GLN | 0 | -0.090 | -0.057 | 38.160 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 134 | LEU | 0 | -0.092 | -0.054 | 36.053 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 135 | VAL | 0 | 0.021 | 0.008 | 38.717 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 136 | ASN | 0 | -0.056 | -0.028 | 35.058 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 137 | CYS | 0 | -0.071 | -0.028 | 34.588 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 138 | SER | 0 | 0.028 | 0.006 | 35.343 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 139 | LEU | 0 | -0.063 | -0.022 | 35.486 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 140 | LYS | 1 | 0.922 | 0.972 | 32.343 | -9.296 | -9.296 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 141 | THR | 0 | -0.020 | -0.018 | 37.098 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 142 | LEU | 0 | 0.036 | 0.029 | 38.057 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 143 | GLY | 0 | -0.042 | -0.021 | 39.793 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 144 | LEU | 0 | -0.014 | -0.013 | 40.993 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 145 | ILE | 0 | 0.012 | 0.001 | 41.177 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 146 | SER | 0 | 0.061 | 0.030 | 43.988 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 147 | THR | 0 | -0.030 | -0.015 | 42.495 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 148 | ALA | 0 | 0.001 | -0.010 | 45.376 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 149 | ARG | 1 | 0.927 | 0.977 | 48.846 | -6.048 | -6.048 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 150 | PRO | 0 | 0.074 | 0.037 | 50.147 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 151 | SER | 0 | 0.031 | 0.010 | 47.779 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 152 | PHE | 0 | 0.020 | -0.017 | 44.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 153 | MET | 0 | -0.060 | -0.011 | 50.411 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 154 | ASP | -1 | -0.902 | -0.936 | 52.753 | 5.694 | 5.694 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 155 | LEU | 0 | -0.085 | -0.028 | 48.802 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 156 | PRO | 0 | 0.017 | 0.012 | 53.273 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 157 | LYS | 1 | 0.928 | 0.939 | 54.140 | -5.313 | -5.313 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 158 | SER | 0 | -0.010 | -0.008 | 53.924 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 159 | HIS | 0 | 0.039 | 0.026 | 48.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 160 | PHE | 0 | 0.075 | 0.032 | 47.428 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 161 | ILE | 0 | -0.021 | -0.010 | 49.259 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 162 | SER | 0 | -0.004 | 0.013 | 49.311 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 163 | ALA | 0 | 0.006 | 0.010 | 45.410 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 164 | LEU | 0 | -0.006 | -0.008 | 45.227 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 165 | THR | 0 | -0.019 | -0.021 | 46.087 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 166 | VAL | 0 | -0.052 | -0.007 | 42.266 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 167 | VAL | 0 | -0.003 | -0.002 | 40.999 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 168 | PHE | 0 | -0.001 | -0.010 | 43.294 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 169 | VAL | 0 | 0.007 | 0.012 | 46.132 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 170 | ASN | 0 | -0.035 | -0.028 | 41.306 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 171 | SER | 0 | -0.016 | 0.013 | 40.091 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 172 | LYS | 1 | 0.891 | 0.942 | 40.821 | -6.963 | -6.963 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 173 | SER | 0 | -0.017 | -0.006 | 38.667 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 174 | LEU | 0 | -0.008 | 0.001 | 40.215 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 175 | SER | 0 | -0.031 | -0.020 | 40.056 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 176 | SER | 0 | -0.031 | -0.020 | 40.467 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 177 | LEU | 0 | 0.021 | 0.018 | 42.524 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 178 | LYS | 1 | 0.905 | 0.957 | 41.054 | -7.507 | -7.507 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 179 | ILE | 0 | 0.032 | -0.010 | 45.211 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 180 | ASP | -1 | -0.794 | -0.878 | 47.995 | 6.227 | 6.227 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 181 | ASP | -1 | -0.878 | -0.921 | 49.495 | 6.077 | 6.077 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 182 | THR | 0 | -0.007 | -0.014 | 49.120 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 183 | PRO | 0 | 0.001 | -0.006 | 51.471 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 184 | VAL | 0 | 0.008 | -0.002 | 50.949 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 185 | ASP | -1 | -0.785 | -0.876 | 53.815 | 5.476 | 5.476 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 186 | ASP | -1 | -0.726 | -0.868 | 56.160 | 5.285 | 5.285 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 187 | PRO | 0 | -0.039 | -0.022 | 57.227 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 188 | SER | 0 | 0.010 | -0.024 | 52.357 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 189 | LEU | 0 | 0.039 | 0.025 | 52.360 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 190 | LYS | 1 | 0.862 | 0.880 | 53.567 | -5.260 | -5.260 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 191 | VAL | 0 | -0.046 | -0.010 | 50.416 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 192 | LEU | 0 | 0.021 | 0.015 | 47.612 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 193 | VAL | 0 | 0.016 | 0.000 | 49.665 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 194 | ALA | 0 | -0.047 | -0.020 | 51.388 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 195 | ASN | 0 | -0.048 | -0.021 | 47.259 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 196 | ASN | 0 | -0.042 | -0.045 | 44.724 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 197 | SER | 0 | 0.077 | 0.047 | 47.045 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 198 | ASP | -1 | -0.931 | -0.951 | 46.786 | 6.300 | 6.300 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 199 | THR | 0 | -0.163 | -0.096 | 41.697 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 200 | LEU | 0 | -0.002 | 0.007 | 44.528 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 201 | LYS | 1 | 0.883 | 0.942 | 41.788 | -7.270 | -7.270 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 202 | LEU | 0 | -0.060 | -0.017 | 43.089 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 203 | LEU | 0 | 0.054 | 0.016 | 46.047 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 204 | LYS | 1 | 0.812 | 0.910 | 46.071 | -6.699 | -6.699 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 205 | MET | 0 | 0.021 | 0.009 | 48.955 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 206 | SER | 0 | 0.023 | -0.003 | 51.615 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 207 | SER | 0 | -0.018 | -0.028 | 53.267 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 208 | CYS | 0 | -0.038 | 0.005 | 53.254 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 209 | PRO | 0 | 0.026 | 0.005 | 55.826 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 210 | HIS | 0 | -0.128 | -0.060 | 57.028 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 211 | VAL | 0 | 0.011 | 0.015 | 55.874 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 212 | SER | 0 | -0.009 | -0.012 | 59.308 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 213 | PRO | 0 | 0.060 | 0.025 | 61.699 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 214 | ALA | 0 | -0.039 | -0.022 | 62.524 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 215 | GLY | 0 | 0.007 | 0.000 | 60.343 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 216 | ILE | 0 | -0.018 | -0.014 | 56.079 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 217 | LEU | 0 | 0.002 | 0.009 | 57.737 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 218 | CYM | -1 | -0.825 | -0.819 | 58.318 | 5.435 | 5.435 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 219 | VAL | 0 | 0.014 | -0.015 | 52.714 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 220 | ALA | 0 | -0.046 | -0.024 | 54.669 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 221 | ASP | -1 | -0.966 | -0.963 | 56.298 | 5.248 | 5.248 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 222 | GLN | 0 | 0.007 | -0.040 | 55.057 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 223 | CYS | 0 | -0.044 | 0.002 | 50.709 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 224 | HIS | 0 | 0.004 | 0.000 | 52.286 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 225 | GLY | 0 | 0.010 | -0.003 | 48.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 226 | LEU | 0 | -0.018 | -0.013 | 48.313 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 227 | ARG | 1 | 0.833 | 0.883 | 43.610 | -6.954 | -6.954 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 228 | GLU | -1 | -0.834 | -0.934 | 45.268 | 6.730 | 6.730 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 229 | LEU | 0 | 0.007 | 0.013 | 49.274 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 230 | ALA | 0 | -0.015 | 0.000 | 50.865 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 231 | LEU | 0 | 0.030 | 0.006 | 52.576 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 232 | ASN | 0 | 0.004 | -0.019 | 55.554 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 233 | TYR | 0 | 0.044 | -0.012 | 58.616 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 234 | HIS | 0 | -0.001 | 0.011 | 61.739 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 235 | LEU | 0 | -0.048 | -0.026 | 58.477 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 236 | LEU | 0 | -0.033 | -0.010 | 59.861 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 237 | SER | 0 | 0.018 | -0.023 | 62.347 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 238 | ASP | -1 | -0.721 | -0.823 | 64.045 | 4.682 | 4.682 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 239 | GLU | -1 | -0.853 | -0.905 | 65.292 | 4.714 | 4.714 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 240 | LEU | 0 | 0.013 | 0.016 | 57.948 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 241 | LEU | 0 | 0.020 | 0.003 | 60.441 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 242 | LEU | 0 | -0.025 | -0.008 | 61.258 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 243 | ALA | 0 | 0.007 | -0.002 | 60.165 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 244 | LEU | 0 | -0.035 | -0.010 | 55.321 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 245 | SER | 0 | -0.097 | -0.074 | 57.779 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 246 | SER | 0 | -0.090 | -0.034 | 59.284 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 247 | GLU | -1 | -0.903 | -0.962 | 59.166 | 5.179 | 5.179 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 248 | LYS | 1 | 0.895 | 0.950 | 56.837 | -5.315 | -5.315 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 249 | HIS | 0 | -0.008 | 0.007 | 53.288 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 250 | VAL | 0 | 0.014 | 0.023 | 49.085 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 251 | ARG | 1 | 0.837 | 0.934 | 51.423 | -5.747 | -5.747 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 252 | LEU | 0 | 0.056 | 0.020 | 51.011 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 253 | GLU | -1 | -0.849 | -0.903 | 45.802 | 6.732 | 6.732 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 254 | HIS | 0 | -0.109 | -0.077 | 47.859 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 255 | LEU | 0 | 0.018 | 0.037 | 50.911 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 256 | ARG | 1 | 0.826 | 0.908 | 51.761 | -5.981 | -5.981 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 257 | ILE | 0 | 0.004 | -0.003 | 54.085 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 258 | ASP | -1 | -0.838 | -0.904 | 54.836 | 5.760 | 5.760 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 259 | VAL | 0 | 0.004 | -0.001 | 57.984 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 260 | VAL | 0 | 0.012 | 0.004 | 58.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 261 | SER | 0 | -0.027 | -0.019 | 62.221 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 262 | GLU | -1 | -0.904 | -0.951 | 61.523 | 5.080 | 5.080 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 263 | ASN | 0 | -0.029 | -0.026 | 64.452 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 264 | PRO | 0 | -0.013 | 0.018 | 67.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 265 | GLY | 0 | 0.005 | -0.010 | 70.411 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 266 | GLN | 0 | -0.045 | -0.029 | 72.209 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 267 | THR | 0 | -0.041 | -0.005 | 68.315 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 268 | HIS | 0 | 0.004 | -0.002 | 71.608 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 269 | PHE | 0 | -0.021 | -0.007 | 65.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 270 | HIS | 0 | 0.017 | 0.008 | 65.607 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 271 | THR | 0 | 0.014 | 0.005 | 69.557 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 272 | ILE | 0 | -0.015 | 0.019 | 65.279 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 273 | GLN | 0 | 0.034 | 0.009 | 68.753 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 274 | LYS | 1 | 0.831 | 0.908 | 68.732 | -4.517 | -4.517 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 275 | SER | 0 | -0.030 | -0.026 | 68.455 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 276 | SER | 0 | -0.039 | -0.065 | 65.585 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 277 | TRP | 0 | 0.059 | 0.019 | 60.312 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 278 | ASP | -1 | -0.818 | -0.900 | 63.737 | 4.699 | 4.699 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 279 | ALA | 0 | -0.079 | -0.050 | 64.783 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 280 | PHE | 0 | 0.067 | 0.037 | 56.384 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 281 | ILE | 0 | 0.007 | -0.002 | 59.578 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 282 | ARG | 1 | 0.871 | 0.949 | 59.883 | -4.721 | -4.721 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 283 | HIS | 0 | 0.003 | 0.031 | 56.371 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 284 | SER | 0 | -0.013 | -0.014 | 54.976 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 285 | PRO | 0 | 0.035 | 0.029 | 55.500 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 286 | LYS | 1 | 0.918 | 0.938 | 51.073 | -6.005 | -6.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 287 | VAL | 0 | 0.006 | 0.034 | 52.909 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 288 | ASN | 0 | -0.013 | -0.003 | 49.930 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 289 | LEU | 0 | 0.023 | 0.010 | 53.458 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 290 | VAL | 0 | 0.009 | 0.009 | 51.654 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 291 | MET | 0 | -0.007 | -0.005 | 55.165 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 292 | TYR | 0 | -0.012 | -0.004 | 52.086 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 293 | PHE | 0 | 0.033 | 0.004 | 58.018 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 294 | PHE | 0 | -0.035 | -0.032 | 55.828 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 295 | LEU | 0 | -0.017 | -0.004 | 62.036 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 296 | TYR | 0 | -0.018 | -0.027 | 65.857 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 297 | GLU | -1 | -0.892 | -0.953 | 68.755 | 4.218 | 4.218 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 298 | GLU | -1 | -0.773 | -0.905 | 71.474 | 4.356 | 4.356 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 299 | GLU | -1 | -0.729 | -0.805 | 68.532 | 4.589 | 4.589 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 300 | PHE | 0 | 0.008 | -0.028 | 65.457 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 301 | ASP | -1 | -0.832 | -0.892 | 70.496 | 4.200 | 4.200 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 302 | PRO | 0 | -0.039 | -0.017 | 70.079 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 303 | PHE | 0 | -0.039 | -0.013 | 65.400 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 304 | PHE | 0 | -0.024 | -0.014 | 64.016 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 305 | ARG | 1 | 0.868 | 0.907 | 69.479 | -4.286 | -4.286 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 306 | TYR | 0 | -0.015 | -0.021 | 67.811 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 307 | GLU | -1 | -0.947 | -0.961 | 66.513 | 4.721 | 4.721 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 308 | ILE | 0 | 0.053 | 0.034 | 63.659 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 309 | PRO | 0 | -0.013 | -0.012 | 60.097 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 310 | ALA | 0 | 0.001 | -0.003 | 59.399 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 311 | THR | 0 | -0.009 | -0.003 | 54.335 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 312 | HIS | 0 | 0.011 | 0.005 | 51.296 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 313 | LEU | 0 | 0.005 | 0.004 | 56.023 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 314 | TYR | 0 | 0.006 | 0.017 | 56.005 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 315 | PHE | 0 | -0.009 | -0.005 | 58.175 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 316 | GLY | 0 | 0.071 | 0.023 | 58.959 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 317 | ARG | 1 | 0.796 | 0.908 | 59.652 | -4.854 | -4.854 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 318 | SER | 0 | 0.049 | 0.020 | 62.999 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 319 | VAL | 0 | -0.030 | -0.005 | 64.741 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 320 | SER | 0 | 0.030 | 0.030 | 67.578 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 321 | LYS | 1 | 0.820 | 0.866 | 70.353 | -4.237 | -4.237 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 322 | ASP | -1 | -0.880 | -0.939 | 72.070 | 4.210 | 4.210 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 323 | VAL | 0 | -0.057 | -0.026 | 68.094 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 324 | LEU | 0 | 0.044 | 0.024 | 65.554 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 325 | GLY | 0 | 0.033 | 0.008 | 68.770 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 326 | ARG | 1 | 0.784 | 0.872 | 70.979 | -4.368 | -4.368 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 327 | VAL | 0 | 0.023 | 0.016 | 64.261 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 328 | GLY | 0 | 0.051 | 0.022 | 66.800 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 329 | MET | 0 | -0.108 | -0.061 | 68.168 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 330 | THR | 0 | -0.050 | -0.034 | 67.034 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 331 | CYS | 0 | 0.034 | 0.032 | 62.911 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 332 | PRO | 0 | 0.018 | 0.029 | 63.150 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 333 | ARG | 1 | 0.777 | 0.874 | 55.957 | -5.399 | -5.399 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 334 | LEU | 0 | -0.003 | 0.006 | 58.315 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 335 | VAL | 0 | -0.044 | -0.002 | 52.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 336 | GLU | -1 | -0.921 | -0.978 | 52.238 | 6.048 | 6.048 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 337 | LEU | 0 | 0.009 | 0.003 | 55.835 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 338 | VAL | 0 | -0.008 | 0.001 | 54.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 339 | VAL | 0 | 0.004 | -0.003 | 58.358 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 340 | CYS | 0 | -0.044 | -0.011 | 59.263 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 341 | ALA | 0 | 0.061 | 0.037 | 60.850 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 342 | ASN | 0 | -0.103 | -0.078 | 64.632 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 343 | GLY | 0 | 0.025 | 0.021 | 68.060 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 344 | LEU | 0 | -0.020 | -0.004 | 71.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 345 | ARG | 1 | 0.929 | 0.970 | 73.882 | -4.055 | -4.055 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 346 | PRO | 0 | 0.067 | 0.044 | 72.198 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 347 | LEU | 0 | 0.027 | -0.008 | 67.740 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 348 | ASP | -1 | -0.792 | -0.865 | 70.602 | 4.423 | 4.423 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 349 | GLU | -1 | -0.862 | -0.920 | 71.268 | 4.204 | 4.204 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 350 | GLU | -1 | -0.844 | -0.917 | 69.187 | 4.384 | 4.384 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 351 | LEU | 0 | 0.023 | 0.007 | 63.982 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 352 | ILE | 0 | 0.035 | 0.023 | 66.851 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 353 | ARG | 1 | 0.904 | 0.955 | 68.907 | -4.331 | -4.331 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 354 | ILE | 0 | 0.015 | 0.011 | 63.574 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 355 | ALA | 0 | -0.016 | -0.001 | 64.145 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 356 | GLU | -1 | -0.923 | -0.947 | 65.219 | 4.597 | 4.597 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 357 | ARG | 1 | 0.889 | 0.946 | 67.098 | -4.535 | -4.535 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 358 | CYS | 0 | -0.036 | 0.006 | 61.839 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 359 | LYS | 1 | 0.811 | 0.882 | 61.837 | -4.651 | -4.651 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 360 | ASN | 0 | -0.040 | -0.038 | 56.054 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 361 | LEU | 0 | -0.004 | 0.022 | 56.781 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 362 | SER | 0 | -0.019 | -0.017 | 53.227 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 363 | ALA | 0 | -0.045 | -0.019 | 52.913 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 364 | ILE | 0 | 0.011 | -0.005 | 55.023 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 365 | GLY | 0 | 0.028 | 0.017 | 57.068 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 366 | LEU | 0 | -0.003 | -0.010 | 57.913 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 367 | GLY | 0 | 0.063 | 0.030 | 60.854 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 368 | GLU | -1 | -0.905 | -0.948 | 61.886 | 4.846 | 4.846 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 369 | CYS | 0 | -0.060 | -0.046 | 64.892 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 370 | GLU | -1 | -0.837 | -0.910 | 67.602 | 4.394 | 4.394 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 371 | VAL | 0 | -0.034 | -0.026 | 66.622 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 372 | SER | 0 | -0.007 | -0.026 | 69.356 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 373 | CYS | 0 | -0.029 | -0.019 | 68.531 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 374 | SER | 0 | -0.053 | -0.061 | 68.916 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 375 | ALA | 0 | 0.026 | 0.030 | 70.540 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 376 | PHE | 0 | 0.025 | 0.017 | 61.184 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 377 | VAL | 0 | -0.032 | -0.028 | 65.659 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 378 | GLU | -1 | -0.980 | -0.989 | 66.526 | 4.421 | 4.421 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 379 | PHE | 0 | 0.002 | -0.012 | 61.541 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 380 | VAL | 0 | -0.035 | -0.029 | 60.512 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 381 | LYS | 1 | 0.837 | 0.931 | 62.620 | -4.645 | -4.645 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 382 | MET | 0 | -0.061 | -0.004 | 64.407 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 383 | CYS | 0 | -0.050 | 0.004 | 60.206 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 384 | GLY | 0 | 0.086 | 0.019 | 60.071 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 385 | GLY | 0 | 0.007 | 0.004 | 56.792 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 386 | ARG | 1 | 0.848 | 0.931 | 55.342 | -5.135 | -5.135 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 387 | LEU | 0 | 0.007 | 0.010 | 55.066 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 388 | SER | 0 | -0.003 | 0.000 | 50.036 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 389 | GLN | 0 | -0.032 | -0.015 | 47.964 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 390 | LEU | 0 | 0.013 | 0.003 | 52.892 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 391 | SER | 0 | -0.049 | -0.019 | 54.409 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 392 | ILE | 0 | -0.026 | -0.011 | 56.149 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 393 | MET | 0 | 0.043 | 0.044 | 56.492 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 394 | GLU | -1 | -0.911 | -0.960 | 60.349 | 4.980 | 4.980 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 395 | GLU | -1 | -0.915 | -0.973 | 62.539 | 4.980 | 4.980 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 396 | VAL | 0 | -0.057 | -0.014 | 63.357 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 397 | LEU | 0 | -0.054 | -0.023 | 63.476 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 398 | ILE | 0 | 0.045 | 0.029 | 67.453 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 399 | PRO | 0 | -0.012 | -0.006 | 70.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 400 | ASP | -1 | -0.744 | -0.865 | 72.383 | 4.285 | 4.285 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 401 | GLN | 0 | -0.075 | -0.040 | 75.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 402 | LYS | 1 | 0.883 | 0.949 | 73.124 | -4.265 | -4.265 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 403 | TYR | 0 | -0.026 | -0.011 | 69.462 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 404 | SER | 0 | 0.035 | -0.004 | 70.320 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 405 | LEU | 0 | 0.099 | 0.032 | 64.896 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 406 | GLU | -1 | -0.892 | -0.949 | 63.609 | 5.044 | 5.044 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 407 | GLN | 0 | -0.038 | -0.014 | 65.124 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 408 | ILE | 0 | 0.047 | 0.024 | 63.228 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 409 | HIS | 1 | 0.927 | 0.992 | 59.488 | -5.117 | -5.117 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 410 | TRP | 0 | 0.001 | 0.022 | 58.674 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 411 | GLU | -1 | -0.803 | -0.894 | 61.790 | 4.820 | 4.820 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 412 | VAL | 0 | 0.020 | 0.005 | 59.296 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 413 | SER | 0 | 0.025 | -0.004 | 57.367 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 414 | LYS | 1 | 0.805 | 0.900 | 57.895 | -4.879 | -4.879 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 415 | HIS | 0 | -0.051 | -0.041 | 59.624 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 416 | LEU | 0 | -0.040 | 0.006 | 55.710 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 417 | GLY | 0 | -0.017 | -0.002 | 55.219 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 418 | ARG | 1 | 0.818 | 0.894 | 51.110 | -5.781 | -5.781 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 419 | VAL | 0 | -0.013 | -0.004 | 52.482 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 420 | TRP | 0 | 0.002 | -0.017 | 53.323 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 421 | PHE | 0 | -0.017 | -0.032 | 55.181 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 422 | PRO | 0 | 0.010 | 0.025 | 56.834 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 423 | ASP | -1 | -0.861 | -0.920 | 54.546 | 5.786 | 5.786 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 424 | MET | 0 | 0.013 | -0.006 | 56.238 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 425 | MET | 0 | 0.014 | 0.003 | 56.080 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 426 | PRO | 0 | -0.043 | -0.015 | 55.083 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 427 | THR | 0 | 0.032 | 0.008 | 57.745 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 428 | TRP | 0 | -0.036 | -0.013 | 57.882 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |