FMODB ID: 49N5N
Calculation Name: 1JCF-A-Xray372
Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1JCF
Chain ID: A
ChEMBL ID:
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UniProt ID: Q9WZ57
Base Structure: X-ray
Registration Date: 2023-06-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 335 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
FMO2-HF: Electronic energy | -4804766.1574 |
---|---|
FMO2-HF: Nuclear repulsion | 4680122.675618 |
FMO2-HF: Total energy | -124643.481782 |
FMO2-MP2: Total energy | -125009.151051 |
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(A:1:MET)
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. |
-19.67 | -9.374 | 3.823 | -5.08 | -9.039 | -0.034 |
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 | A | 3 | ARG | 1 | 0.960 | 0.994 | 2.870 | 1.799 | 4.137 | 0.091 | -0.968 | -1.461 | 0.001 |
4 | A | 4 | LYS | 1 | 0.915 | 0.958 | 2.415 | -14.350 | -10.717 | 2.240 | -2.241 | -3.632 | -0.013 |
5 | A | 5 | ASP | -1 | -0.732 | -0.835 | 2.535 | -9.697 | -7.330 | 1.270 | -1.344 | -2.293 | -0.020 |
6 | A | 6 | ILE | 0 | -0.004 | -0.028 | 4.628 | 0.868 | 1.008 | -0.001 | -0.009 | -0.130 | 0.000 |
7 | A | 7 | GLY | 0 | 0.030 | 0.026 | 8.338 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | -0.048 | -0.041 | 11.027 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.837 | -0.912 | 14.538 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.013 | -0.017 | 17.946 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.133 | 0.067 | 20.148 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | -0.077 | -0.011 | 23.417 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | 0.013 | 0.009 | 26.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASN | 0 | -0.029 | -0.008 | 23.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | 0.027 | 0.010 | 18.322 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | -0.024 | -0.008 | 17.263 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | -0.006 | -0.004 | 11.610 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PHE | 0 | 0.019 | 0.015 | 8.527 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LEU | 0 | -0.016 | -0.004 | 4.879 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.930 | 0.949 | 2.979 | -1.118 | 0.087 | 0.217 | -0.372 | -1.050 | -0.002 |
21 | A | 21 | GLY | 0 | -0.021 | -0.011 | 4.704 | 1.053 | 1.450 | 0.006 | -0.107 | -0.296 | 0.000 |
22 | A | 22 | LYS | 1 | 0.885 | 0.950 | 6.045 | -1.822 | -1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.061 | 0.031 | 8.779 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ILE | 0 | -0.028 | -0.012 | 11.209 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | -0.052 | -0.026 | 10.152 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | -0.033 | -0.014 | 13.375 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | 0.020 | 0.008 | 16.075 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.853 | -0.904 | 19.519 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.002 | 0.013 | 22.149 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | SER | 0 | -0.013 | -0.043 | 23.949 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | -0.037 | -0.031 | 24.933 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ILE | 0 | 0.021 | 0.026 | 24.078 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.044 | -0.010 | 27.757 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | 0.004 | 0.004 | 29.951 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.806 | -0.891 | 32.246 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | SER | 0 | -0.090 | -0.087 | 35.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | -0.045 | -0.015 | 37.657 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | 0.000 | -0.011 | 35.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLY | 0 | 0.005 | 0.012 | 33.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLU | -1 | -0.982 | -0.981 | 30.902 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | -0.023 | -0.022 | 25.597 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | 0.006 | 0.009 | 28.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.883 | 0.925 | 27.086 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | VAL | 0 | 0.015 | 0.017 | 22.252 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLY | 0 | 0.045 | 0.031 | 23.806 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | 0.016 | 0.001 | 24.540 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.904 | -0.969 | 26.875 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.031 | 0.022 | 27.973 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LYS | 1 | 0.912 | 0.942 | 28.871 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASN | 0 | -0.035 | -0.050 | 30.568 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | 0.006 | 0.008 | 31.365 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | 0.042 | 0.024 | 31.665 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLY | 0 | -0.019 | -0.011 | 35.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LYS | 1 | 0.862 | 0.926 | 37.994 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | THR | 0 | 0.016 | 0.026 | 36.229 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PRO | 0 | 0.019 | 0.013 | 39.259 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.039 | 0.011 | 40.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | THR | 0 | 0.010 | 0.012 | 40.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.005 | 0.023 | 34.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.960 | 0.989 | 35.118 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ALA | 0 | -0.002 | -0.003 | 32.478 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | -0.007 | -0.022 | 30.380 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ARG | 1 | 0.912 | 0.975 | 28.952 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PRO | 0 | -0.011 | -0.002 | 26.031 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | MET | 0 | 0.016 | 0.038 | 22.772 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.918 | 0.923 | 27.243 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.746 | -0.872 | 29.423 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.006 | -0.002 | 25.845 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | -0.022 | 0.002 | 24.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | -0.040 | -0.035 | 22.722 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.015 | 0.001 | 26.653 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASP | -1 | -0.893 | -0.959 | 29.101 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TYR | 0 | -0.015 | -0.048 | 23.832 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | 0.007 | 0.004 | 26.213 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.014 | 0.009 | 26.592 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.021 | -0.001 | 24.103 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | 0.000 | 0.016 | 20.850 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.035 | -0.012 | 21.256 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | MET | 0 | -0.001 | 0.005 | 21.546 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.002 | 0.004 | 16.664 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.916 | 0.948 | 17.134 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | TYR | 0 | -0.055 | -0.019 | 16.682 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | PHE | 0 | 0.064 | 0.005 | 16.566 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ILE | 0 | 0.047 | 0.028 | 11.560 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ASN | 0 | -0.024 | -0.029 | 12.000 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.855 | 0.914 | 12.994 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ALA | 0 | -0.004 | 0.000 | 10.595 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.790 | 0.919 | 8.291 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | -0.016 | 0.011 | 9.261 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | 0.026 | 0.021 | 11.778 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | MET | 0 | -0.042 | -0.043 | 11.261 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | 0.000 | -0.005 | 7.771 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | 0.035 | 0.012 | 10.073 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | -0.022 | -0.008 | 7.089 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.972 | 0.991 | 8.269 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.014 | 0.010 | 6.639 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ARG | 1 | 0.806 | 0.899 | 3.536 | 2.206 | 2.422 | 0.000 | -0.039 | -0.177 | 0.000 |
98 | A | 98 | VAL | 0 | 0.010 | -0.010 | 7.622 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | 0.002 | 0.017 | 9.479 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.020 | -0.012 | 11.958 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | 0.014 | 0.015 | 15.490 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | VAL | 0 | -0.034 | -0.016 | 18.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PRO | 0 | 0.069 | 0.052 | 21.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | 0.006 | -0.032 | 24.627 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLY | 0 | -0.041 | -0.012 | 25.858 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.087 | -0.012 | 23.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.020 | 0.003 | 27.218 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASP | -1 | -0.868 | -0.959 | 26.546 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | VAL | 0 | -0.033 | -0.014 | 26.467 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.807 | -0.915 | 26.555 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.919 | 0.959 | 20.820 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.848 | 0.924 | 21.223 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | 0.054 | 0.032 | 23.001 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ILE | 0 | 0.046 | 0.017 | 18.874 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.051 | -0.019 | 17.369 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASP | -1 | -0.838 | -0.927 | 18.611 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ALA | 0 | 0.025 | 0.022 | 20.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | 0.032 | 0.001 | 16.509 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.066 | -0.036 | 15.298 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLU | -1 | -0.866 | -0.907 | 17.109 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.059 | -0.020 | 16.901 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLY | 0 | -0.049 | -0.026 | 14.893 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | -0.005 | 0.001 | 11.559 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | SER | 0 | -0.121 | -0.074 | 8.768 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.885 | 0.949 | 10.171 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.038 | 0.026 | 11.020 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PHE | 0 | 0.003 | -0.015 | 9.355 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | -0.020 | 0.006 | 13.992 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ILE | 0 | -0.026 | -0.017 | 14.548 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLU | -1 | -0.828 | -0.914 | 17.194 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLU | -1 | -0.884 | -0.956 | 19.638 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.077 | 0.046 | 20.574 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | MET | 0 | 0.006 | 0.022 | 17.873 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ALA | 0 | -0.033 | -0.023 | 16.231 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.026 | 0.006 | 17.302 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ALA | 0 | 0.042 | 0.017 | 19.949 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ILE | 0 | -0.060 | -0.033 | 13.850 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | -0.044 | -0.040 | 15.672 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.026 | 0.003 | 16.636 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | -0.091 | -0.050 | 16.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.047 | 0.047 | 19.014 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | -0.037 | -0.012 | 20.041 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | 0.017 | -0.012 | 18.198 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLU | -1 | -0.960 | -0.982 | 16.426 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLU | -1 | -0.898 | -0.947 | 20.851 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | -0.060 | -0.021 | 24.238 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.016 | -0.005 | 26.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLY | 0 | -0.011 | -0.017 | 27.385 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ASN | 0 | 0.003 | 0.013 | 25.025 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | MET | 0 | 0.013 | 0.021 | 27.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | -0.025 | -0.006 | 23.997 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | 0.002 | -0.003 | 27.314 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.887 | -0.969 | 24.209 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ILE | 0 | 0.002 | 0.028 | 26.925 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | 0.062 | 0.037 | 26.558 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLY | 0 | -0.027 | -0.041 | 27.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLY | 0 | 0.001 | -0.008 | 27.998 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | THR | 0 | 0.002 | -0.014 | 27.528 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | THR | 0 | 0.003 | -0.011 | 28.786 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | GLU | -1 | -0.781 | -0.847 | 25.476 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | VAL | 0 | 0.020 | 0.018 | 28.513 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ALA | 0 | -0.006 | -0.012 | 26.116 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | VAL | 0 | 0.028 | 0.031 | 27.992 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ILE | 0 | -0.050 | -0.040 | 22.276 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | SER | 0 | 0.050 | 0.010 | 25.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | -0.016 | 0.000 | 23.478 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLY | 0 | -0.043 | -0.041 | 20.003 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | SER | 0 | -0.101 | -0.061 | 20.220 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ILE | 0 | 0.027 | 0.015 | 22.850 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | VAL | 0 | -0.043 | -0.010 | 25.422 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | THR | 0 | -0.032 | -0.022 | 28.958 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | TRP | 0 | 0.010 | -0.016 | 28.631 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLU | -1 | -0.857 | -0.924 | 30.752 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | SER | 0 | -0.073 | -0.066 | 28.714 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ILE | 0 | 0.016 | 0.016 | 31.078 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ARG | 1 | 0.821 | 0.911 | 30.591 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | 0.050 | 0.036 | 33.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ALA | 0 | -0.014 | -0.006 | 31.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.034 | -0.021 | 31.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASP | -1 | -0.806 | -0.925 | 31.707 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLU | -1 | -0.759 | -0.883 | 34.139 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | MET | 0 | -0.086 | -0.016 | 33.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASP | -1 | -0.844 | -0.922 | 34.975 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLU | -1 | -0.927 | -0.970 | 38.196 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | 0.025 | 0.019 | 40.312 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ILE | 0 | -0.020 | -0.006 | 39.877 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | VAL | 0 | -0.068 | -0.042 | 41.499 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLN | 0 | -0.001 | -0.003 | 44.161 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | TYR | 0 | 0.017 | -0.001 | 46.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | VAL | 0 | -0.002 | 0.001 | 46.566 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ARG | 1 | 0.897 | 0.962 | 48.495 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLU | -1 | -0.899 | -0.976 | 50.395 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | THR | 0 | -0.079 | -0.019 | 51.110 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | TYR | 0 | -0.115 | -0.123 | 51.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ARG | 1 | 0.916 | 0.969 | 53.737 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | VAL | 0 | -0.004 | 0.003 | 49.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ALA | 0 | -0.042 | -0.017 | 48.211 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ILE | 0 | 0.029 | 0.010 | 43.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | GLY | 0 | 0.003 | -0.007 | 41.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLU | -1 | -0.848 | -0.937 | 35.201 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.846 | 0.939 | 34.115 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | THR | 0 | -0.054 | -0.014 | 37.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ALA | 0 | 0.052 | 0.035 | 39.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | GLU | -1 | -0.823 | -0.889 | 32.554 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ARG | 1 | 0.791 | 0.881 | 36.498 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | VAL | 0 | 0.016 | 0.008 | 37.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | LYS | 1 | 0.881 | 0.947 | 33.120 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ILE | 0 | -0.028 | -0.013 | 32.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | GLU | -1 | -0.847 | -0.905 | 36.050 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ILE | 0 | -0.017 | -0.008 | 39.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | GLY | 0 | 0.029 | 0.029 | 38.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ASN | 0 | -0.113 | -0.061 | 39.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | VAL | 0 | 0.073 | 0.035 | 39.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | PHE | 0 | 0.010 | 0.015 | 41.788 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | PRO | 0 | -0.029 | 0.000 | 43.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | SER | 0 | 0.047 | 0.013 | 45.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | LYS | 1 | 1.034 | 1.014 | 48.120 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | GLU | -1 | -0.921 | -0.964 | 44.232 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASN | 0 | -0.008 | -0.029 | 42.543 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ASP | -1 | -0.886 | -0.927 | 45.463 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | GLU | -1 | -0.981 | -1.000 | 48.703 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | LEU | 0 | -0.070 | 0.003 | 42.083 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | GLU | -1 | -0.907 | -0.970 | 46.062 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | -0.033 | -0.034 | 42.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.048 | -0.014 | 45.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | VAL | 0 | 0.026 | 0.019 | 44.173 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | SER | 0 | -0.035 | -0.043 | 45.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | GLY | 0 | 0.006 | 0.003 | 46.227 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ILE | 0 | -0.028 | 0.002 | 48.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASP | -1 | -0.755 | -0.863 | 51.482 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | LEU | 0 | -0.063 | -0.059 | 51.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | SER | 0 | -0.038 | -0.004 | 55.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | THR | 0 | -0.016 | -0.015 | 58.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | GLY | 0 | -0.022 | 0.001 | 55.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LEU | 0 | -0.017 | -0.009 | 55.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | -0.001 | 0.002 | 51.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ARG | 1 | 0.918 | 0.949 | 51.696 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LYS | 1 | 0.927 | 0.966 | 47.793 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | LEU | 0 | -0.014 | 0.002 | 50.074 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | THR | 0 | 0.020 | -0.007 | 49.520 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | LEU | 0 | -0.027 | 0.010 | 45.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LYS | 1 | 1.025 | 0.999 | 47.870 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | GLY | 0 | 0.042 | 0.014 | 45.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLY | 0 | 0.008 | 0.003 | 46.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | GLU | -1 | -0.771 | -0.824 | 48.573 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | VAL | 0 | 0.008 | 0.006 | 42.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | ARG | 1 | 0.801 | 0.895 | 43.837 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | GLU | -1 | -0.837 | -0.887 | 44.911 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ALA | 0 | -0.028 | -0.016 | 44.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.029 | -0.014 | 39.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | ARG | 1 | 0.833 | 0.896 | 41.969 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | SER | 0 | 0.011 | -0.013 | 43.552 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | VAL | 0 | 0.029 | 0.025 | 37.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | VAL | 0 | 0.016 | 0.000 | 38.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | VAL | 0 | -0.014 | 0.001 | 39.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ALA | 0 | 0.022 | 0.012 | 38.950 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | ILE | 0 | 0.006 | 0.009 | 34.544 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | VAL | 0 | 0.007 | 0.003 | 36.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLU | -1 | -0.828 | -0.917 | 39.050 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | SER | 0 | -0.030 | -0.009 | 34.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.009 | 0.002 | 33.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | ARG | 1 | 0.916 | 0.957 | 35.869 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | THR | 0 | -0.039 | -0.024 | 37.660 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | THR | 0 | -0.028 | -0.033 | 32.171 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | LEU | 0 | -0.024 | -0.007 | 35.393 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | GLU | -1 | -0.968 | -0.967 | 36.981 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | LYS | 1 | 0.834 | 0.929 | 34.493 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | THR | 0 | -0.041 | -0.030 | 33.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | PRO | 0 | -0.019 | -0.009 | 33.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | PRO | 0 | 0.077 | 0.018 | 36.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | GLU | -1 | -0.886 | -0.944 | 35.757 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.019 | -0.004 | 30.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | VAL | 0 | -0.007 | -0.007 | 33.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | SER | 0 | 0.010 | 0.005 | 36.387 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ASP | -1 | -0.824 | -0.904 | 32.007 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | ILE | 0 | -0.056 | -0.036 | 31.911 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ILE | 0 | -0.045 | -0.003 | 33.814 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLU | -1 | -0.944 | -0.967 | 35.121 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.798 | 0.900 | 25.582 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | GLY | 0 | 0.001 | -0.006 | 32.136 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.053 | -0.043 | 31.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | PHE | 0 | 0.030 | 0.019 | 23.644 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | LEU | 0 | -0.025 | -0.009 | 28.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | THR | 0 | 0.015 | -0.010 | 23.774 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | GLY | 0 | 0.103 | 0.066 | 24.943 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | GLY | 0 | -0.037 | -0.040 | 25.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | GLY | 0 | -0.026 | -0.014 | 27.494 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | SER | 0 | 0.000 | -0.001 | 28.827 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | LEU | 0 | -0.023 | -0.011 | 28.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | LEU | 0 | 0.002 | 0.013 | 32.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | ARG | 1 | 0.913 | 0.948 | 35.977 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | GLY | 0 | 0.032 | 0.004 | 38.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | LEU | 0 | 0.011 | 0.004 | 33.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | ASP | -1 | -0.795 | -0.896 | 34.380 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | THR | 0 | -0.049 | -0.034 | 36.137 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | LEU | 0 | -0.053 | -0.026 | 39.789 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | LEU | 0 | 0.055 | 0.021 | 34.571 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | GLN | 0 | 0.062 | 0.059 | 38.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | LYS | 1 | 0.864 | 0.929 | 39.454 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | GLU | -1 | -0.955 | -0.992 | 41.002 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | THR | 0 | -0.054 | -0.035 | 37.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.034 | -0.004 | 40.792 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | ILE | 0 | -0.009 | -0.003 | 35.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | SER | 0 | -0.017 | -0.010 | 36.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | VAL | 0 | -0.017 | 0.013 | 33.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | ILE | 0 | 0.015 | 0.009 | 29.382 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | ARG | 1 | 0.830 | 0.903 | 29.796 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | SER | 0 | -0.020 | -0.010 | 23.401 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | GLU | -1 | -0.883 | -0.944 | 23.325 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | GLU | -1 | -0.932 | -0.968 | 18.637 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | PRO | 0 | -0.008 | -0.008 | 21.844 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | LEU | 0 | -0.022 | -0.012 | 22.773 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | THR | 0 | -0.021 | -0.007 | 17.461 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | ALA | 0 | 0.049 | 0.046 | 17.346 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | VAL | 0 | 0.123 | 0.062 | 17.141 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | ALA | 0 | 0.005 | -0.001 | 14.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | LYS | 1 | 0.839 | 0.903 | 12.986 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | GLY | 0 | 0.079 | 0.036 | 12.244 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | ALA | 0 | -0.043 | -0.009 | 12.544 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | GLY | 0 | -0.011 | -0.019 | 8.841 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | MET | 0 | -0.026 | -0.023 | 7.889 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | VAL | 0 | 0.033 | 0.030 | 9.442 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | LEU | 0 | -0.069 | -0.034 | 5.512 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | ASP | -1 | -1.005 | -1.005 | 6.476 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | LYS | 1 | 0.937 | 0.991 | 7.596 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | VAL | 0 | 0.034 | 0.009 | 11.041 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | ASN | 0 | 0.012 | -0.009 | 12.140 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | ILE | 0 | 0.047 | 0.036 | 14.259 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | LEU | 0 | -0.024 | -0.009 | 8.925 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | LYS | 1 | 0.847 | 0.914 | 13.011 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | LYS | 1 | 0.942 | 0.977 | 15.420 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | LEU | 0 | -0.006 | 0.031 | 13.295 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | GLN | 0 | 0.080 | 0.049 | 16.968 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 334 | GLY | 0 | 0.029 | -0.010 | 15.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 335 | ALA | 0 | -0.047 | -0.011 | 14.978 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |