FMODB ID: 1NYLZ
Calculation Name: 1SH0-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1SH0
Chain ID: B
UniProt ID: Q70ET3
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
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 | 503 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -9970180.388144 |
---|---|
FMO2-HF: Nuclear repulsion | 9771724.441752 |
FMO2-HF: Total energy | -198455.946392 |
FMO2-MP2: Total energy | -199030.160024 |
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:5:LYS)
Summations of interaction energy for
fragment #1(B:5:LYS)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-7.7050000000001 | -0.86399999999998 | 2.749 | -4.131 | -5.459 | -0.033 |
Interaction energy analysis for fragmet #1(B:5:LYS)
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 | 7 | THR | 0 | -0.013 | -0.013 | 3.830 | -1.440 | 0.394 | -0.025 | -1.017 | -0.791 | 0.002 |
4 | B | 8 | TYR | 0 | 0.054 | 0.006 | 6.843 | 1.638 | 1.638 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 9 | CYS | 0 | -0.112 | -0.041 | 9.727 | 1.198 | 1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 10 | GLY | 0 | 0.069 | 0.056 | 11.196 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 11 | ALA | 0 | 0.029 | 0.029 | 9.389 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 12 | PRO | 0 | 0.014 | 0.012 | 4.715 | -1.876 | -1.824 | -0.001 | -0.004 | -0.046 | 0.000 |
9 | B | 13 | ILE | 0 | -0.033 | -0.006 | 3.100 | 0.584 | 1.406 | 0.057 | -0.188 | -0.691 | 0.000 |
10 | B | 14 | LEU | 0 | -0.019 | -0.028 | 2.376 | -12.487 | -10.690 | 2.429 | -1.661 | -2.566 | -0.021 |
11 | B | 15 | GLY | 0 | -0.038 | -0.025 | 2.869 | -15.724 | -13.495 | 0.289 | -1.256 | -1.263 | -0.014 |
12 | B | 16 | PRO | 0 | 0.024 | 0.006 | 4.220 | 4.137 | 4.244 | 0.000 | -0.005 | -0.102 | 0.000 |
13 | B | 17 | GLY | 0 | -0.009 | 0.040 | 7.077 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 18 | SER | 0 | -0.090 | -0.060 | 10.469 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 19 | ALA | 0 | -0.012 | 0.010 | 13.573 | 1.577 | 1.577 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 20 | PRO | 0 | -0.006 | 0.008 | 16.269 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 21 | LYS | 1 | 0.960 | 0.962 | 19.134 | 14.035 | 14.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 22 | LEU | 0 | 0.007 | 0.006 | 18.810 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 23 | SER | 0 | -0.034 | -0.013 | 21.794 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 24 | THR | 0 | 0.004 | -0.006 | 25.559 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 25 | LYS | 1 | 0.904 | 0.966 | 27.877 | 10.503 | 10.503 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 26 | THR | 0 | -0.027 | -0.021 | 30.419 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 27 | LYS | 1 | 0.952 | 0.966 | 33.145 | 9.294 | 9.294 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 28 | PHE | 0 | -0.052 | -0.032 | 34.691 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 29 | TRP | 0 | 0.000 | 0.015 | 38.077 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 30 | ARG | 1 | 0.868 | 0.916 | 41.274 | 6.920 | 6.920 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 31 | SER | 0 | -0.057 | -0.041 | 44.364 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 32 | SER | 0 | 0.026 | 0.019 | 47.073 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 33 | THR | 0 | -0.048 | -0.049 | 48.854 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 34 | ALA | 0 | -0.011 | 0.017 | 51.034 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 35 | PRO | 0 | 0.023 | 0.015 | 49.813 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 36 | LEU | 0 | 0.008 | 0.001 | 42.724 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 37 | PRO | 0 | -0.023 | 0.003 | 47.461 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 38 | PRO | 0 | 0.075 | 0.044 | 45.977 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 39 | GLY | 0 | -0.001 | 0.009 | 43.054 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 40 | THR | 0 | -0.065 | -0.050 | 42.699 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 41 | TYR | 0 | -0.069 | -0.045 | 37.451 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 42 | GLU | -1 | -0.777 | -0.858 | 37.706 | -7.839 | -7.839 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 43 | PRO | 0 | 0.010 | 0.013 | 35.161 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 44 | ALA | 0 | 0.014 | 0.002 | 29.962 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 45 | TYR | 0 | -0.007 | -0.021 | 26.201 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 46 | LEU | 0 | 0.005 | -0.007 | 28.834 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 47 | GLY | 0 | 0.011 | -0.005 | 26.565 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 48 | GLY | 0 | -0.014 | -0.013 | 26.572 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 49 | LYS | 1 | 0.950 | 0.962 | 28.155 | 11.020 | 11.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 50 | ASP | -1 | -0.732 | -0.816 | 30.961 | -9.193 | -9.193 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 51 | PRO | 0 | 0.056 | 0.034 | 32.760 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 52 | ARG | 1 | 0.731 | 0.845 | 33.579 | 9.169 | 9.169 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 53 | VAL | 0 | -0.040 | -0.020 | 31.491 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 54 | LYS | 1 | 0.959 | 0.982 | 33.270 | 7.842 | 7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 55 | GLY | 0 | 0.012 | 0.017 | 30.524 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 56 | GLY | 0 | 0.026 | 0.018 | 28.925 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 57 | PRO | 0 | 0.019 | 0.025 | 23.909 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 58 | SER | 0 | 0.045 | 0.027 | 19.854 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 59 | LEU | 0 | 0.033 | 0.004 | 22.306 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 60 | GLN | 0 | 0.100 | 0.037 | 16.862 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 61 | GLN | 0 | -0.104 | -0.044 | 17.729 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 62 | VAL | 0 | 0.036 | 0.021 | 19.609 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 63 | MET | 0 | -0.018 | -0.001 | 16.873 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 64 | ARG | 1 | 0.944 | 0.966 | 14.536 | 17.659 | 17.659 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 65 | ASP | -1 | -0.926 | -0.966 | 17.277 | -13.480 | -13.480 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 66 | GLN | 0 | -0.072 | -0.045 | 20.182 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 67 | LEU | 0 | 0.023 | 0.011 | 13.692 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 68 | LYS | 1 | 0.943 | 0.986 | 15.982 | 16.286 | 16.286 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 69 | PRO | 0 | -0.016 | -0.008 | 17.522 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 70 | PHE | 0 | -0.023 | -0.018 | 16.866 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 71 | THR | 0 | -0.066 | -0.043 | 12.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 72 | GLU | -1 | -0.931 | -0.957 | 15.503 | -14.333 | -14.333 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 73 | PRO | 0 | -0.030 | -0.020 | 18.470 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 74 | ARG | 1 | 0.784 | 0.903 | 19.522 | 13.622 | 13.622 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 75 | GLY | 0 | 0.027 | 0.012 | 22.116 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 76 | LYS | 1 | 0.937 | 0.963 | 24.982 | 8.760 | 8.760 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 77 | PRO | 0 | 0.011 | 0.019 | 25.774 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 78 | PRO | 0 | 0.019 | 0.003 | 28.343 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 79 | LYS | 1 | 0.967 | 0.994 | 31.727 | 7.330 | 7.330 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 80 | PRO | 0 | 0.057 | 0.020 | 31.137 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 81 | SER | 0 | 0.013 | -0.002 | 33.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 82 | VAL | 0 | -0.036 | -0.026 | 35.852 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 83 | LEU | 0 | 0.064 | 0.027 | 29.792 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 84 | GLU | -1 | -0.909 | -0.955 | 34.427 | -8.487 | -8.487 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 85 | ALA | 0 | -0.012 | -0.012 | 35.839 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 86 | ALA | 0 | 0.015 | 0.004 | 36.320 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 87 | LYS | 1 | 0.879 | 0.947 | 32.206 | 9.124 | 9.124 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 88 | LYS | 1 | 0.899 | 0.961 | 36.481 | 7.694 | 7.694 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 89 | THR | 0 | 0.011 | -0.021 | 39.747 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 90 | ILE | 0 | -0.031 | -0.010 | 36.263 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 91 | ILE | 0 | -0.011 | -0.008 | 36.140 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 92 | ASN | 0 | -0.042 | -0.019 | 39.915 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 93 | VAL | 0 | 0.014 | 0.002 | 42.642 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 94 | LEU | 0 | -0.016 | 0.000 | 37.883 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 95 | GLU | -1 | -0.910 | -0.963 | 42.320 | -7.071 | -7.071 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 96 | GLN | 0 | -0.101 | -0.033 | 44.164 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 97 | THR | 0 | -0.100 | -0.061 | 44.771 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 98 | ILE | 0 | -0.083 | -0.038 | 40.105 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 99 | ASP | -1 | -0.884 | -0.929 | 44.593 | -6.518 | -6.518 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 100 | PRO | 0 | -0.114 | -0.077 | 42.104 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 101 | PRO | 0 | 0.017 | 0.024 | 38.304 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 102 | ASP | -1 | -0.906 | -0.944 | 40.967 | -7.237 | -7.237 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 103 | LYS | 1 | 0.928 | 0.954 | 38.293 | 7.743 | 7.743 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 104 | TRP | 0 | -0.011 | 0.013 | 34.314 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 105 | SER | 0 | -0.022 | -0.018 | 35.779 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 106 | PHE | 0 | 0.071 | 0.011 | 29.917 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 107 | ALA | 0 | 0.062 | 0.035 | 34.045 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 108 | GLN | 0 | 0.064 | 0.028 | 36.672 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 109 | ALA | 0 | 0.036 | 0.033 | 31.671 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 110 | CYS | 0 | -0.058 | -0.015 | 32.080 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 111 | ALA | 0 | -0.016 | -0.005 | 33.117 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 112 | SER | 0 | -0.045 | -0.026 | 33.359 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 113 | LEU | 0 | -0.028 | -0.005 | 28.837 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 114 | ASP | -1 | -0.788 | -0.892 | 30.996 | -9.423 | -9.423 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 115 | LYS | 1 | 0.882 | 0.939 | 31.054 | 8.907 | 8.907 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 116 | THR | 0 | -0.070 | -0.048 | 32.510 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 117 | THR | 0 | -0.012 | -0.009 | 27.734 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 118 | SER | 0 | -0.006 | -0.009 | 22.969 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 119 | SER | 0 | 0.053 | 0.023 | 22.965 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 120 | GLY | 0 | 0.021 | 0.019 | 20.675 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 121 | HIS | 0 | 0.038 | 0.050 | 12.978 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 122 | PRO | 0 | 0.019 | -0.010 | 16.058 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 123 | HIS | 0 | 0.018 | -0.021 | 17.637 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 124 | HIS | 0 | -0.035 | -0.017 | 16.603 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 125 | MET | 0 | 0.012 | 0.015 | 21.992 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 126 | ARG | 1 | 0.938 | 0.976 | 25.695 | 10.088 | 10.088 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 127 | LYS | 1 | 0.884 | 0.935 | 26.831 | 11.289 | 11.289 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 128 | ASN | 0 | -0.013 | -0.016 | 29.864 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 129 | ASP | -1 | -0.926 | -0.954 | 30.674 | -9.874 | -9.874 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 130 | CYS | 0 | -0.078 | -0.036 | 29.680 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 131 | TRP | 0 | 0.044 | 0.026 | 32.051 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 132 | ASN | 0 | 0.046 | 0.006 | 34.647 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 133 | GLY | 0 | -0.019 | 0.001 | 37.769 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 134 | GLU | -1 | -0.974 | -0.979 | 38.829 | -7.993 | -7.993 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 135 | SER | 0 | 0.007 | 0.012 | 34.779 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 136 | PHE | 0 | -0.003 | -0.025 | 30.168 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 137 | THR | 0 | 0.013 | 0.002 | 32.153 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 138 | GLY | 0 | 0.000 | 0.003 | 30.122 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 139 | LYS | 1 | 0.992 | 0.991 | 23.707 | 12.534 | 12.534 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 140 | LEU | 0 | -0.020 | -0.013 | 25.278 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 141 | ALA | 0 | 0.058 | 0.033 | 26.973 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 142 | ASP | -1 | -0.891 | -0.928 | 25.174 | -11.647 | -11.647 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 143 | GLN | 0 | -0.061 | -0.049 | 20.188 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 144 | ALA | 0 | 0.016 | 0.003 | 24.023 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 145 | SER | 0 | 0.023 | 0.000 | 26.853 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 146 | LYS | 1 | 0.947 | 0.976 | 21.470 | 13.625 | 13.625 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 147 | ALA | 0 | -0.013 | -0.008 | 23.802 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 148 | ASN | 0 | 0.035 | 0.023 | 24.918 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 149 | LEU | 0 | 0.011 | 0.007 | 27.487 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 150 | MET | 0 | -0.063 | -0.033 | 21.014 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 151 | PHE | 0 | -0.009 | -0.005 | 25.780 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 152 | GLU | -1 | -0.841 | -0.896 | 27.877 | -9.158 | -9.158 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 153 | GLU | -1 | -0.994 | -0.988 | 27.546 | -10.751 | -10.751 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 154 | GLY | 0 | 0.012 | 0.003 | 27.829 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 155 | LYS | 1 | 0.883 | 0.933 | 23.055 | 11.577 | 11.577 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 156 | ASN | 0 | -0.038 | -0.023 | 19.568 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 157 | MET | 0 | -0.087 | -0.048 | 18.438 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 158 | THR | 0 | -0.008 | -0.007 | 12.603 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 159 | PRO | 0 | 0.016 | 0.020 | 15.985 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 160 | VAL | 0 | -0.048 | -0.019 | 12.874 | -1.448 | -1.448 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 161 | TYR | 0 | -0.020 | -0.028 | 15.129 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 162 | THR | 0 | -0.022 | -0.019 | 15.429 | -1.365 | -1.365 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 163 | GLY | 0 | 0.010 | 0.020 | 16.643 | 1.038 | 1.038 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 164 | ALA | 0 | 0.003 | -0.009 | 18.186 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 165 | LEU | 0 | -0.002 | -0.022 | 21.493 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 166 | LYS | 1 | 0.922 | 0.956 | 24.168 | 10.482 | 10.482 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 167 | ASP | -1 | -0.798 | -0.877 | 27.627 | -9.519 | -9.519 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 168 | GLU | -1 | -0.849 | -0.941 | 30.480 | -9.844 | -9.844 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 169 | LEU | 0 | 0.005 | 0.018 | 33.320 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 170 | VAL | 0 | -0.051 | -0.029 | 31.574 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 171 | LYS | 1 | 1.003 | 0.992 | 34.721 | 8.744 | 8.744 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 172 | THR | 0 | 0.112 | 0.045 | 35.395 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 173 | ASP | -1 | -0.863 | -0.925 | 34.732 | -8.868 | -8.868 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 174 | LYS | 1 | 0.836 | 0.929 | 31.011 | 9.375 | 9.375 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 175 | ILE | 0 | -0.041 | -0.022 | 31.118 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 176 | TYR | 0 | -0.029 | -0.074 | 33.202 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 177 | GLY | 0 | 0.054 | 0.056 | 34.226 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 178 | LYS | 1 | 0.898 | 0.955 | 24.881 | 11.252 | 11.252 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 179 | ILE | 0 | 0.004 | 0.002 | 27.015 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 180 | LYS | 1 | 0.864 | 0.929 | 26.515 | 9.803 | 9.803 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 181 | LYS | 1 | 0.897 | 0.951 | 25.366 | 11.651 | 11.651 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 182 | ARG | 1 | 0.903 | 0.946 | 24.736 | 9.599 | 9.599 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 183 | LEU | 0 | 0.033 | 0.032 | 18.360 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 184 | LEU | 0 | -0.054 | -0.017 | 22.391 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 185 | TRP | 0 | 0.024 | 0.006 | 15.566 | -1.063 | -1.063 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 186 | GLY | 0 | -0.010 | -0.006 | 20.551 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 187 | SER | 0 | 0.029 | 0.011 | 19.968 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 188 | ASP | -1 | -0.746 | -0.839 | 18.434 | -15.601 | -15.601 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 189 | LEU | 0 | 0.032 | -0.005 | 20.579 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 190 | ALA | 0 | -0.009 | -0.010 | 20.796 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 191 | THR | 0 | -0.006 | -0.049 | 19.844 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 192 | MET | 0 | -0.078 | -0.019 | 22.744 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 193 | ILE | 0 | -0.002 | 0.005 | 25.897 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 194 | ARG | 1 | 0.878 | 0.945 | 20.845 | 14.176 | 14.176 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 195 | CYS | 0 | -0.026 | -0.006 | 24.880 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 196 | ALA | 0 | -0.024 | 0.006 | 27.817 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 197 | ARG | 1 | 0.808 | 0.864 | 30.483 | 9.732 | 9.732 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 198 | ALA | 0 | -0.033 | 0.008 | 29.165 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 199 | PHE | 0 | 0.028 | -0.024 | 27.191 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 200 | GLY | 0 | 0.021 | 0.020 | 32.487 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 201 | GLY | 0 | 0.053 | 0.029 | 34.601 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 202 | LEU | 0 | 0.019 | 0.014 | 34.017 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 203 | MET | 0 | -0.092 | -0.049 | 32.427 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 204 | ASP | -1 | -0.881 | -0.944 | 36.525 | -7.876 | -7.876 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 205 | GLU | -1 | -0.822 | -0.911 | 39.854 | -6.925 | -6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 206 | LEU | 0 | -0.041 | -0.042 | 36.244 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 207 | LYS | 1 | 0.918 | 0.975 | 37.165 | 8.295 | 8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 208 | THR | 0 | -0.004 | 0.009 | 41.546 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 209 | HIS | 0 | 0.024 | 0.025 | 43.779 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 210 | CYS | 0 | -0.038 | -0.001 | 42.289 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 211 | VAL | 0 | 0.034 | 0.017 | 43.769 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 212 | THR | 0 | -0.057 | -0.023 | 46.678 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 213 | LEU | 0 | -0.026 | -0.012 | 41.294 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 214 | PRO | 0 | 0.003 | -0.004 | 40.193 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 215 | ILE | 0 | -0.037 | -0.016 | 36.704 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 216 | ARG | 1 | 0.891 | 0.921 | 39.188 | 7.019 | 7.019 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 217 | VAL | 0 | -0.048 | -0.038 | 35.335 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 218 | GLY | 0 | -0.003 | -0.010 | 38.670 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 219 | MET | 0 | 0.011 | 0.018 | 41.038 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 220 | ASN | 0 | 0.057 | 0.027 | 43.806 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 221 | MET | 0 | -0.066 | -0.011 | 45.788 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 222 | ASN | 0 | -0.022 | -0.036 | 47.373 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 223 | GLU | -1 | -0.923 | -0.955 | 50.403 | -6.079 | -6.079 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 224 | ASP | -1 | -0.816 | -0.911 | 47.602 | -6.427 | -6.427 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 225 | GLY | 0 | -0.037 | -0.011 | 48.986 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 226 | PRO | 0 | -0.034 | -0.018 | 49.901 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 227 | ILE | 0 | -0.008 | 0.004 | 51.740 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 228 | ILE | 0 | 0.024 | 0.004 | 45.944 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 229 | PHE | 0 | 0.002 | -0.024 | 46.506 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 230 | GLU | -1 | -0.838 | -0.908 | 50.965 | -5.502 | -5.502 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 231 | ARG | 1 | 0.992 | 1.015 | 51.174 | 5.918 | 5.918 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 232 | HIS | 0 | 0.027 | 0.008 | 45.370 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 233 | SER | 0 | -0.109 | -0.079 | 50.664 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 234 | ARG | 1 | 0.813 | 0.912 | 53.930 | 5.641 | 5.641 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 235 | TYR | 0 | -0.017 | 0.014 | 51.266 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 236 | ARG | 1 | 0.899 | 0.958 | 53.267 | 5.460 | 5.460 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 237 | TYR | 0 | -0.097 | -0.056 | 49.583 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 238 | HIS | 0 | 0.087 | 0.076 | 47.622 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 239 | TYR | 0 | -0.061 | -0.032 | 39.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 240 | ASP | -1 | -0.806 | -0.924 | 41.879 | -7.007 | -7.007 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 241 | ALA | 0 | -0.005 | 0.013 | 37.557 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 242 | ASP | -1 | -0.797 | -0.893 | 36.510 | -8.077 | -8.077 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 243 | TYR | 0 | -0.045 | -0.038 | 31.638 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 244 | SER | 0 | -0.055 | -0.032 | 30.293 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 245 | ARG | 1 | 0.866 | 0.924 | 24.147 | 11.204 | 11.204 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 246 | TRP | 0 | 0.158 | 0.080 | 26.305 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 247 | ASP | -1 | -0.735 | -0.832 | 23.949 | -11.452 | -11.452 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 248 | SER | 0 | -0.070 | -0.034 | 21.663 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 249 | THR | 0 | -0.085 | -0.047 | 21.987 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 250 | GLN | 0 | 0.024 | 0.025 | 23.830 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 251 | GLN | 0 | -0.016 | -0.016 | 22.395 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 252 | ARG | 1 | 0.845 | 0.902 | 16.936 | 15.976 | 15.976 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 253 | ALA | 0 | 0.008 | 0.006 | 22.153 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 254 | VAL | 0 | -0.005 | 0.003 | 24.623 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 255 | LEU | 0 | -0.001 | -0.009 | 22.698 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 256 | ALA | 0 | 0.032 | 0.011 | 24.308 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 257 | ALA | 0 | 0.009 | 0.016 | 26.015 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 258 | ALA | 0 | 0.003 | -0.010 | 28.711 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 259 | LEU | 0 | 0.018 | -0.012 | 24.440 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 260 | GLU | -1 | -0.871 | -0.926 | 28.603 | -9.296 | -9.296 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 261 | ILE | 0 | -0.015 | -0.012 | 30.593 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 262 | MET | 0 | -0.024 | -0.008 | 28.841 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 263 | VAL | 0 | 0.002 | 0.004 | 28.961 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 264 | LYS | 1 | 0.910 | 0.973 | 32.076 | 8.133 | 8.133 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 265 | PHE | 0 | -0.002 | -0.005 | 35.400 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 266 | SER | 0 | -0.039 | -0.018 | 33.442 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 267 | SER | 0 | 0.038 | 0.005 | 35.554 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 268 | GLU | -1 | -0.943 | -0.974 | 34.271 | -8.679 | -8.679 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 269 | PRO | 0 | 0.033 | 0.030 | 33.264 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 270 | HIS | 0 | 0.006 | -0.012 | 31.760 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 271 | LEU | 0 | -0.013 | 0.004 | 29.990 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 272 | ALA | 0 | 0.008 | -0.003 | 28.564 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 273 | GLN | 0 | -0.007 | -0.004 | 26.121 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 274 | VAL | 0 | 0.035 | 0.022 | 23.800 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 275 | VAL | 0 | -0.010 | -0.007 | 23.360 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 276 | ALA | 0 | 0.010 | -0.004 | 23.181 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 277 | GLU | -1 | -0.902 | -0.949 | 21.122 | -13.584 | -13.584 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 278 | ASP | -1 | -0.744 | -0.868 | 18.923 | -15.682 | -15.682 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 279 | LEU | 0 | -0.094 | -0.046 | 18.385 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 280 | LEU | 0 | -0.035 | -0.006 | 19.574 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 281 | SER | 0 | 0.011 | 0.022 | 15.346 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 282 | PRO | 0 | -0.050 | -0.035 | 11.871 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 283 | SER | 0 | 0.010 | 0.015 | 13.360 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 284 | VAL | 0 | 0.026 | 0.030 | 9.852 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 285 | VAL | 0 | -0.023 | -0.005 | 11.289 | 1.698 | 1.698 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 286 | ASP | -1 | -0.766 | -0.885 | 11.539 | -25.802 | -25.802 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 287 | VAL | 0 | -0.025 | -0.041 | 11.244 | 2.201 | 2.201 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 288 | GLY | 0 | -0.035 | -0.010 | 13.380 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 289 | ASP | -1 | -0.906 | -0.956 | 10.949 | -23.054 | -23.054 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 290 | PHE | 0 | -0.043 | -0.028 | 6.019 | -2.992 | -2.992 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 291 | THR | 0 | 0.022 | 0.014 | 7.212 | 5.031 | 5.031 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 292 | ILE | 0 | -0.020 | -0.007 | 6.674 | -5.586 | -5.586 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 293 | SER | 0 | 0.003 | -0.001 | 7.902 | 2.390 | 2.390 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 294 | ILE | 0 | 0.004 | -0.007 | 9.355 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 295 | ASN | 0 | -0.004 | -0.010 | 12.774 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 296 | GLU | -1 | -0.737 | -0.874 | 14.396 | -12.894 | -12.894 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 297 | GLY | 0 | 0.011 | 0.018 | 17.648 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 298 | LEU | 0 | -0.010 | -0.007 | 20.526 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 299 | PRO | 0 | 0.014 | 0.007 | 18.667 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 300 | SER | 0 | -0.007 | -0.046 | 20.638 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 301 | GLY | 0 | -0.027 | -0.011 | 23.398 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 302 | VAL | 0 | -0.017 | 0.002 | 22.076 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 303 | PRO | 0 | 0.024 | 0.004 | 23.779 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 304 | CYS | 0 | 0.032 | 0.034 | 26.948 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 305 | THR | 0 | -0.018 | -0.020 | 26.079 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 306 | SER | 0 | 0.014 | 0.011 | 28.031 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 307 | GLN | 0 | 0.116 | 0.073 | 31.596 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 308 | TRP | 0 | 0.018 | 0.012 | 22.302 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 309 | ASN | 0 | -0.009 | -0.026 | 27.902 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 310 | SER | 0 | -0.012 | -0.023 | 30.059 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 311 | ILE | 0 | 0.029 | 0.025 | 32.274 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 312 | ALA | 0 | 0.005 | 0.003 | 29.155 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 313 | HIS | 1 | 0.740 | 0.838 | 31.170 | 8.656 | 8.656 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 314 | TRP | 0 | 0.012 | 0.010 | 33.640 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 315 | LEU | 0 | 0.008 | 0.002 | 31.606 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 316 | LEU | 0 | -0.016 | -0.007 | 29.536 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 317 | THR | 0 | 0.037 | 0.022 | 33.887 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 318 | LEU | 0 | -0.006 | 0.004 | 37.432 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 319 | CYS | 0 | -0.069 | -0.023 | 34.992 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 320 | ALA | 0 | 0.017 | 0.011 | 36.103 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 321 | LEU | 0 | 0.012 | -0.004 | 37.576 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 322 | SER | 0 | -0.026 | -0.017 | 39.864 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 323 | GLU | -1 | -0.807 | -0.914 | 35.307 | -8.105 | -8.105 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 324 | VAL | 0 | -0.087 | -0.038 | 39.718 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 325 | THR | 0 | -0.050 | -0.014 | 42.121 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 326 | ASN | 0 | -0.077 | -0.027 | 43.834 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 327 | LEU | 0 | 0.018 | 0.025 | 44.743 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 328 | SER | 0 | 0.042 | 0.023 | 43.727 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 329 | PRO | 0 | 0.046 | 0.006 | 39.992 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 330 | ASP | -1 | -0.797 | -0.876 | 42.619 | -6.784 | -6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 331 | ILE | 0 | -0.048 | -0.015 | 45.584 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 332 | ILE | 0 | -0.001 | 0.005 | 42.804 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 333 | GLN | 0 | 0.059 | 0.034 | 42.798 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 334 | ALA | 0 | -0.021 | -0.003 | 45.589 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 335 | ASN | 0 | -0.077 | -0.041 | 48.581 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 336 | SER | 0 | -0.035 | -0.028 | 45.835 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 337 | LEU | 0 | -0.007 | 0.011 | 46.776 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 338 | PHE | 0 | -0.032 | -0.024 | 41.528 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 339 | SER | 0 | 0.033 | 0.028 | 42.333 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 340 | PHE | 0 | -0.029 | -0.017 | 36.673 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 341 | TYR | 0 | 0.040 | 0.024 | 35.115 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 342 | GLY | 0 | -0.012 | -0.015 | 32.567 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 343 | ASP | -1 | -0.948 | -0.969 | 31.318 | -9.214 | -9.214 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 344 | ASP | -1 | -0.823 | -0.910 | 33.232 | -7.696 | -7.696 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 345 | GLU | -1 | -0.786 | -0.907 | 36.933 | -7.989 | -7.989 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 346 | ILE | 0 | 0.032 | 0.036 | 39.600 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 347 | VAL | 0 | -0.068 | -0.032 | 40.928 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 348 | SER | 0 | 0.023 | -0.026 | 43.925 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 349 | THR | 0 | -0.029 | -0.036 | 46.837 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 350 | ASP | -1 | -0.787 | -0.886 | 48.960 | -5.668 | -5.668 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 351 | ILE | 0 | -0.057 | -0.020 | 47.942 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 352 | LYS | 1 | 0.938 | 0.964 | 49.300 | 5.581 | 5.581 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 353 | LEU | 0 | 0.001 | 0.006 | 44.316 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 354 | ASP | -1 | -0.873 | -0.933 | 45.352 | -6.428 | -6.428 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 355 | PRO | 0 | 0.057 | 0.017 | 44.094 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 356 | GLU | -1 | -0.918 | -0.953 | 42.274 | -6.856 | -6.856 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 357 | LYS | 1 | 0.946 | 0.958 | 40.640 | 6.341 | 6.341 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 358 | LEU | 0 | 0.028 | 0.032 | 39.254 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 359 | THR | 0 | -0.012 | -0.017 | 37.515 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 360 | ALA | 0 | -0.029 | -0.027 | 36.151 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 361 | LYS | 1 | 0.790 | 0.902 | 34.935 | 7.896 | 7.896 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 362 | LEU | 0 | 0.050 | 0.018 | 33.769 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 363 | LYS | 1 | 0.923 | 0.955 | 31.680 | 8.027 | 8.027 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 364 | GLU | -1 | -0.914 | -0.922 | 30.337 | -8.886 | -8.886 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 365 | TYR | 0 | -0.051 | -0.044 | 29.339 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 366 | GLY | 0 | -0.002 | -0.004 | 26.705 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 367 | LEU | 0 | -0.018 | 0.015 | 27.483 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 368 | LYS | 1 | 0.901 | 0.930 | 27.368 | 10.178 | 10.178 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 369 | PRO | 0 | 0.024 | 0.014 | 31.352 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 370 | THR | 0 | -0.078 | -0.027 | 34.789 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 371 | ARG | 1 | 0.844 | 0.937 | 37.380 | 6.974 | 6.974 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 372 | PRO | 0 | 0.090 | 0.066 | 40.302 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 373 | ASP | -1 | -0.918 | -0.952 | 41.347 | -6.859 | -6.859 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 374 | LYS | 1 | 0.886 | 0.922 | 43.859 | 6.254 | 6.254 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 375 | THR | 0 | -0.034 | -0.012 | 39.867 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 376 | GLU | -1 | -0.916 | -0.961 | 37.508 | -7.800 | -7.800 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 377 | GLY | 0 | -0.026 | -0.021 | 39.994 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 378 | PRO | 0 | -0.038 | -0.021 | 40.709 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 379 | LEU | 0 | 0.038 | 0.017 | 39.223 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 380 | VAL | 0 | -0.040 | -0.020 | 42.117 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 381 | ILE | 0 | -0.008 | 0.002 | 45.112 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 382 | SER | 0 | -0.010 | -0.004 | 47.626 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 383 | GLU | -1 | -0.905 | -0.970 | 50.663 | -5.550 | -5.550 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 384 | ASP | -1 | -0.924 | -0.963 | 53.062 | -5.505 | -5.505 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 385 | LEU | 0 | 0.019 | 0.008 | 48.935 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 386 | ASN | 0 | -0.027 | -0.037 | 50.817 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 387 | GLY | 0 | -0.045 | -0.014 | 50.722 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 388 | LEU | 0 | -0.017 | 0.021 | 45.927 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 389 | THR | 0 | -0.028 | -0.019 | 42.896 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 390 | PHE | 0 | 0.020 | 0.015 | 39.992 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 391 | LEU | 0 | 0.006 | 0.009 | 38.866 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 392 | ARG | 1 | 0.889 | 0.940 | 35.967 | 8.213 | 8.213 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 393 | ARG | 1 | 0.810 | 0.901 | 42.633 | 7.150 | 7.150 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 394 | THR | 0 | 0.044 | 0.031 | 46.112 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 395 | VAL | 0 | -0.008 | 0.005 | 47.510 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 396 | THR | 0 | -0.031 | -0.024 | 50.168 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 397 | ARG | 1 | 0.942 | 0.985 | 53.887 | 5.361 | 5.361 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 398 | ASP | -1 | -0.855 | -0.940 | 57.114 | -5.237 | -5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 399 | PRO | 0 | -0.041 | -0.043 | 60.251 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 400 | ALA | 0 | -0.009 | 0.009 | 61.332 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 401 | GLY | 0 | -0.003 | 0.005 | 58.965 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 402 | TRP | 0 | -0.010 | -0.013 | 53.479 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 403 | PHE | 0 | -0.003 | -0.010 | 52.697 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 404 | GLY | 0 | 0.067 | 0.016 | 49.078 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 405 | LYS | 1 | 0.924 | 0.974 | 50.033 | 5.839 | 5.839 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 406 | LEU | 0 | -0.006 | 0.016 | 44.328 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 407 | GLU | -1 | -0.857 | -0.936 | 43.508 | -7.010 | -7.010 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 408 | GLN | 0 | 0.013 | -0.007 | 46.997 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 409 | SER | 0 | -0.022 | -0.013 | 44.374 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 410 | SER | 0 | -0.002 | -0.005 | 42.920 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 411 | ILE | 0 | 0.042 | 0.028 | 44.229 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 412 | LEU | 0 | 0.003 | -0.018 | 47.400 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 413 | ARG | 1 | 0.908 | 0.956 | 39.870 | 7.583 | 7.583 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 414 | GLN | 0 | 0.012 | 0.003 | 43.042 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 415 | MET | 0 | 0.001 | 0.040 | 44.985 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 416 | TYR | 0 | -0.007 | 0.001 | 45.448 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 417 | TRP | 0 | -0.012 | 0.003 | 40.636 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 418 | THR | 0 | 0.050 | 0.021 | 42.935 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 419 | ARG | 1 | 0.932 | 0.960 | 35.858 | 8.251 | 8.251 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 420 | GLY | 0 | 0.057 | 0.029 | 39.055 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 421 | PRO | 0 | -0.008 | 0.009 | 37.566 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 422 | ASN | 0 | -0.011 | -0.013 | 32.400 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 423 | HIS | 1 | 0.825 | 0.905 | 34.901 | 8.408 | 8.408 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 424 | GLU | -1 | -0.894 | -0.976 | 32.207 | -10.069 | -10.069 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 425 | ASP | -1 | -0.787 | -0.866 | 34.839 | -7.983 | -7.983 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 426 | PRO | 0 | -0.081 | -0.052 | 36.383 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 427 | SER | 0 | -0.050 | -0.043 | 39.117 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 428 | GLU | -1 | -0.895 | -0.937 | 41.800 | -7.045 | -7.045 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 429 | THR | 0 | -0.028 | -0.021 | 43.346 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 430 | MET | 0 | -0.092 | -0.016 | 43.729 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 431 | ILE | 0 | 0.027 | 0.004 | 45.241 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 432 | PRO | 0 | 0.055 | 0.014 | 47.911 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 433 | HIS | 0 | 0.022 | 0.013 | 45.293 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 434 | SER | 0 | 0.049 | 0.012 | 49.098 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 435 | GLN | 0 | 0.014 | 0.002 | 45.111 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 436 | ARG | 1 | 0.688 | 0.817 | 46.105 | 6.728 | 6.728 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 437 | PRO | 0 | 0.052 | 0.014 | 49.124 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 438 | ILE | 0 | 0.028 | 0.028 | 49.736 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 439 | GLN | 0 | 0.039 | 0.025 | 44.183 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 440 | LEU | 0 | -0.020 | -0.024 | 48.886 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 441 | MET | 0 | 0.030 | 0.034 | 51.412 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 442 | SER | 0 | -0.016 | -0.012 | 49.019 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 443 | LEU | 0 | -0.004 | -0.014 | 46.473 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 444 | LEU | 0 | -0.028 | -0.017 | 50.541 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 445 | GLY | 0 | 0.034 | -0.014 | 53.764 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 446 | GLU | -1 | -0.852 | -0.941 | 48.226 | -6.461 | -6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 447 | ALA | 0 | -0.080 | -0.048 | 51.883 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 448 | ALA | 0 | -0.023 | -0.013 | 53.925 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 449 | LEU | 0 | 0.028 | 0.032 | 52.555 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 450 | HIS | 0 | -0.055 | -0.024 | 50.822 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 451 | GLY | 0 | 0.035 | 0.013 | 56.193 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 452 | PRO | 0 | 0.079 | 0.028 | 58.908 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 453 | ALA | 0 | -0.042 | -0.021 | 59.689 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 454 | PHE | 0 | -0.014 | -0.010 | 50.887 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 455 | TYR | 0 | 0.050 | 0.015 | 56.341 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 456 | SER | 0 | -0.017 | 0.008 | 58.131 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 457 | LYS | 1 | 0.934 | 0.968 | 52.576 | 5.941 | 5.941 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 458 | ILE | 0 | 0.017 | -0.002 | 51.896 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 459 | SER | 0 | 0.037 | -0.005 | 55.120 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 460 | LYS | 1 | 0.902 | 0.953 | 58.147 | 5.155 | 5.155 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 461 | LEU | 0 | -0.044 | -0.013 | 51.504 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 462 | VAL | 0 | 0.044 | 0.028 | 53.229 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 463 | ILE | 0 | 0.002 | 0.000 | 55.057 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 464 | ALA | 0 | -0.047 | -0.022 | 56.232 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 465 | GLU | -1 | -0.760 | -0.860 | 49.953 | -6.480 | -6.480 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 466 | LEU | 0 | 0.002 | -0.008 | 53.007 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 467 | LYS | 1 | 1.005 | 1.025 | 55.618 | 5.178 | 5.178 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 468 | GLU | -1 | -0.850 | -0.896 | 52.696 | -6.026 | -6.026 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 469 | GLY | 0 | -0.040 | -0.019 | 54.479 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 470 | GLY | 0 | -0.042 | -0.021 | 55.256 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 471 | MET | 0 | -0.059 | -0.034 | 56.566 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 472 | ASP | -1 | -0.918 | -0.958 | 58.923 | -5.120 | -5.120 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 473 | PHE | 0 | -0.034 | -0.031 | 56.268 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 474 | TYR | 0 | -0.054 | -0.044 | 60.263 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 475 | VAL | 0 | -0.009 | -0.013 | 58.937 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 476 | PRO | 0 | 0.046 | 0.034 | 59.451 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 477 | ARG | 1 | 0.993 | 1.004 | 61.730 | 4.632 | 4.632 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 478 | GLN | 0 | 0.025 | -0.002 | 59.464 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 479 | GLU | -1 | -0.951 | -0.965 | 61.771 | -4.776 | -4.776 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 480 | PRO | 0 | 0.024 | 0.001 | 63.468 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 481 | MET | 0 | 0.011 | 0.035 | 56.552 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 482 | PHE | 0 | -0.021 | -0.011 | 58.854 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 483 | ARG | 1 | 0.897 | 0.944 | 59.838 | 4.820 | 4.820 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 484 | TRP | 0 | -0.025 | -0.018 | 55.618 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 485 | MET | 0 | -0.061 | -0.014 | 54.056 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 486 | ARG | 1 | 0.928 | 0.990 | 55.681 | 5.445 | 5.445 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 487 | PHE | 0 | -0.048 | -0.037 | 57.640 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 488 | SER | 0 | 0.021 | 0.038 | 57.334 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 489 | ASP | -1 | -0.835 | -0.893 | 59.499 | -4.799 | -4.799 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 490 | LEU | 0 | 0.004 | -0.009 | 60.570 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 491 | SER | 0 | -0.107 | -0.082 | 64.343 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 492 | THR | 0 | -0.032 | -0.022 | 67.199 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 493 | TRP | 0 | -0.025 | -0.001 | 59.016 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 494 | GLU | -1 | -0.893 | -0.929 | 65.598 | -4.631 | -4.631 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 495 | GLY | 0 | -0.014 | -0.009 | 65.322 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 496 | ASP | -1 | -0.855 | -0.956 | 61.947 | -5.220 | -5.220 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 497 | ARG | 1 | 1.001 | 0.986 | 62.304 | 4.773 | 4.773 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 498 | ASN | 0 | -0.047 | -0.008 | 58.819 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 499 | LEU | 0 | -0.041 | -0.014 | 57.511 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 500 | ALA | 0 | -0.024 | 0.001 | 57.069 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 501 | PRO | 0 | -0.057 | -0.005 | 52.565 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 502 | SER | 0 | 0.067 | 0.029 | 51.183 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 503 | PHE | 0 | -0.021 | -0.027 | 47.516 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 504 | VAL | 0 | -0.028 | -0.011 | 42.531 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 505 | ASN | 0 | 0.046 | 0.028 | 42.945 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 506 | GLU | -1 | -0.982 | -0.996 | 37.784 | -8.273 | -8.273 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | B | 507 | ASP | -1 | -0.877 | -0.923 | 39.210 | -7.291 | -7.291 | 0.000 | 0.000 | 0.000 | 0.000 |