FMODB ID: 3J8RL
Calculation Name: 3PUK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3PUK
Chain ID: A
UniProt ID: P70452
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 | 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 | 552 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -12050123.194645 |
---|---|
FMO2-HF: Nuclear repulsion | 11823748.077461 |
FMO2-HF: Total energy | -226375.117184 |
FMO2-MP2: Total energy | -227026.210962 |
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(A:7:GLU)
Summations of interaction energy for
fragment #1(A:7:GLU)
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. |
-162.483 | -170.132 | 38.131 | -16.532 | -13.952 | 0.186 |
Interaction energy analysis for fragmet #1(A:7:GLU)
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 | 9 | GLY | 0 | 0.023 | -0.003 | 3.265 | -11.640 | -6.544 | 0.076 | -2.598 | -2.574 | 0.014 |
4 | A | 10 | LEU | 0 | 0.018 | 0.020 | 4.944 | 3.205 | 3.387 | -0.001 | -0.011 | -0.170 | 0.000 |
5 | A | 11 | LYS | 1 | 0.863 | 0.931 | 7.481 | -20.814 | -20.814 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | SER | 0 | -0.028 | -0.003 | 3.386 | 3.122 | 3.929 | 0.049 | -0.360 | -0.496 | -0.002 |
7 | A | 13 | VAL | 0 | -0.031 | -0.013 | 4.493 | 1.611 | 1.802 | -0.001 | -0.017 | -0.174 | 0.000 |
8 | A | 14 | VAL | 0 | 0.073 | 0.035 | 6.330 | -2.741 | -2.741 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | TRP | 0 | 0.038 | 0.021 | 7.880 | -2.401 | -2.401 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ARG | 1 | 0.825 | 0.884 | 1.739 | -115.607 | -126.433 | 24.821 | -7.706 | -6.290 | 0.096 |
11 | A | 17 | LYS | 1 | 0.881 | 0.967 | 8.474 | -24.076 | -24.076 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ILE | 0 | 0.034 | 0.006 | 11.061 | -2.171 | -2.171 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | LYS | 1 | 0.818 | 0.886 | 11.289 | -23.700 | -23.700 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | THR | 0 | -0.010 | -0.003 | 11.539 | -1.679 | -1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | -0.053 | -0.019 | 14.155 | -1.488 | -1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | -0.024 | -0.029 | 16.193 | -1.559 | -1.559 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | PHE | 0 | -0.022 | -0.013 | 15.014 | -1.262 | -1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | ASP | -1 | -0.785 | -0.905 | 14.803 | 20.335 | 20.335 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | ASP | -1 | -0.772 | -0.820 | 18.212 | 14.158 | 14.158 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | CYS | 0 | -0.069 | -0.022 | 20.385 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | ARG | 1 | 0.873 | 0.958 | 20.080 | -15.109 | -15.109 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | LYS | 1 | 0.816 | 0.890 | 22.536 | -11.058 | -11.058 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | GLU | -1 | -0.790 | -0.887 | 21.610 | 14.537 | 14.537 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | GLY | 0 | -0.024 | -0.008 | 24.588 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | GLU | -1 | -0.821 | -0.884 | 26.968 | 10.556 | 10.556 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | TRP | 0 | 0.017 | 0.001 | 22.669 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | LYS | 1 | 0.774 | 0.886 | 24.524 | -13.165 | -13.165 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ILE | 0 | 0.033 | 0.019 | 25.722 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | MET | 0 | 0.012 | 0.029 | 19.443 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | LEU | 0 | -0.073 | -0.042 | 25.010 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | LEU | 0 | 0.070 | 0.042 | 21.351 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | ASP | -1 | -0.781 | -0.826 | 24.728 | 11.820 | 11.820 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | GLU | -1 | -0.874 | -0.936 | 24.604 | 11.566 | 11.566 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | PHE | 0 | 0.053 | 0.032 | 19.010 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | THR | 0 | 0.048 | -0.003 | 20.168 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | THR | 0 | -0.019 | -0.020 | 19.527 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | LYS | 1 | 0.844 | 0.932 | 19.686 | -12.052 | -12.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | LEU | 0 | -0.038 | -0.015 | 14.936 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | LEU | 0 | 0.003 | -0.019 | 15.048 | 1.250 | 1.250 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | SER | 0 | -0.018 | -0.020 | 15.040 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | SER | 0 | -0.019 | 0.017 | 14.008 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | CYS | 0 | -0.093 | -0.047 | 9.771 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | CYS | 0 | -0.007 | 0.000 | 10.565 | 1.242 | 1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | LYS | 1 | 0.938 | 0.969 | 12.065 | -21.419 | -21.419 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | MET | 0 | -0.016 | -0.015 | 15.593 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | THR | 0 | -0.004 | -0.013 | 17.172 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ASP | -1 | -0.803 | -0.895 | 13.137 | 19.369 | 19.369 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | LEU | 0 | 0.037 | 0.010 | 15.836 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | LEU | 0 | 0.013 | 0.021 | 17.946 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | GLU | -1 | -0.973 | -0.987 | 15.766 | 17.444 | 17.444 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | GLU | -1 | -0.829 | -0.905 | 14.506 | 21.584 | 21.584 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | GLY | 0 | -0.036 | -0.009 | 18.211 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | ILE | 0 | -0.039 | -0.027 | 20.071 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | THR | 0 | -0.018 | -0.008 | 22.562 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | VAL | 0 | -0.022 | -0.013 | 25.315 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ILE | 0 | 0.038 | 0.027 | 21.944 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | GLU | -1 | -0.855 | -0.935 | 25.442 | 9.156 | 9.156 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | ASN | 0 | 0.008 | 0.003 | 27.266 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | ILE | 0 | -0.008 | 0.001 | 28.586 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | TYR | 0 | -0.013 | -0.022 | 29.293 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | LYS | 1 | 0.885 | 0.958 | 32.594 | -9.395 | -9.395 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ASN | 0 | 0.008 | -0.007 | 34.307 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ARG | 1 | 0.806 | 0.886 | 31.548 | -9.474 | -9.474 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | GLU | -1 | -0.916 | -0.949 | 35.990 | 7.896 | 7.896 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | PRO | 0 | -0.054 | -0.035 | 36.239 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | VAL | 0 | 0.082 | 0.041 | 34.213 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | ARG | 1 | 0.920 | 0.959 | 35.519 | -7.424 | -7.424 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | GLN | 0 | -0.080 | -0.046 | 35.321 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | MET | 0 | 0.021 | 0.023 | 30.711 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | LYS | 1 | 0.764 | 0.859 | 29.316 | -11.025 | -11.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | ALA | 0 | 0.026 | 0.020 | 28.823 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | LEU | 0 | 0.009 | -0.008 | 21.577 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | TYR | 0 | -0.038 | -0.057 | 25.417 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | PHE | 0 | 0.050 | 0.030 | 17.750 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ILE | 0 | -0.013 | -0.009 | 23.178 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | SER | 0 | 0.084 | 0.042 | 24.285 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | PRO | 0 | 0.004 | 0.014 | 25.011 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | THR | 0 | -0.022 | -0.025 | 28.076 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | PRO | 0 | 0.045 | 0.002 | 30.589 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | LYS | 1 | 0.992 | 0.994 | 32.616 | -9.252 | -9.252 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | 0.012 | -0.024 | 28.106 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | VAL | 0 | 0.041 | 0.027 | 30.943 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | ASP | -1 | -0.850 | -0.920 | 32.829 | 8.172 | 8.172 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | CYS | 0 | -0.082 | -0.036 | 32.792 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | PHE | 0 | 0.070 | 0.040 | 31.688 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | LEU | 0 | 0.062 | 0.023 | 33.737 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | ARG | 1 | 0.812 | 0.908 | 36.902 | -8.512 | -8.512 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ASP | -1 | -0.788 | -0.850 | 33.830 | 9.145 | 9.145 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | PHE | 0 | -0.053 | -0.056 | 33.529 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | GLY | 0 | 0.055 | 0.042 | 38.433 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | SER | 0 | 0.033 | 0.011 | 40.609 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | LYS | 1 | 0.788 | 0.877 | 42.775 | -6.908 | -6.908 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | SER | 0 | -0.017 | 0.000 | 42.649 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | GLU | -1 | -0.859 | -0.910 | 43.121 | 7.063 | 7.063 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | LYS | 1 | 0.838 | 0.932 | 37.500 | -8.377 | -8.377 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | LYS | 1 | 0.926 | 0.973 | 36.181 | -8.627 | -8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | TYR | 0 | 0.046 | 0.028 | 33.143 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | LYS | 1 | 0.914 | 0.963 | 33.945 | -9.072 | -9.072 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ALA | 0 | -0.006 | -0.024 | 32.092 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ALA | 0 | 0.032 | 0.030 | 30.695 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | TYR | 0 | -0.043 | -0.031 | 25.761 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | ILE | 0 | 0.030 | 0.015 | 26.134 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | TYR | 0 | -0.043 | -0.053 | 20.977 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | PHE | 0 | 0.021 | 0.000 | 23.219 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | THR | 0 | -0.002 | -0.018 | 20.242 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | ASP | -1 | -0.765 | -0.884 | 20.533 | 15.341 | 15.341 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | PHE | 0 | 0.027 | 0.023 | 22.981 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | CYS | 0 | -0.062 | -0.029 | 25.801 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | PRO | 0 | 0.005 | 0.011 | 28.962 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | ASP | -1 | -0.814 | -0.912 | 32.300 | 9.324 | 9.324 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | SER | 0 | -0.047 | -0.021 | 35.189 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | LEU | 0 | 0.004 | -0.009 | 32.105 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | PHE | 0 | 0.104 | 0.039 | 31.062 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ASN | 0 | -0.019 | -0.019 | 34.141 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | LYS | 1 | 0.882 | 0.952 | 37.399 | -8.568 | -8.568 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | ILE | 0 | -0.021 | -0.012 | 31.914 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | LYS | 1 | 0.880 | 0.945 | 35.769 | -8.550 | -8.550 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | ALA | 0 | -0.039 | -0.011 | 36.913 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | SER | 0 | -0.044 | 0.024 | 39.595 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | CYM | -1 | -0.639 | -0.833 | 38.491 | 7.870 | 7.870 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | SER | 0 | -0.181 | -0.035 | 36.455 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | LYS | 1 | 0.853 | 0.886 | 37.677 | -7.634 | -7.634 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | SER | 0 | 0.011 | -0.035 | 35.709 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | ILE | 0 | 0.029 | -0.007 | 31.179 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ARG | 1 | 0.866 | 0.966 | 30.063 | -9.805 | -9.805 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ARG | 1 | 0.848 | 0.899 | 23.922 | -13.107 | -13.107 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | CYS | 0 | 0.006 | 0.014 | 27.433 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | LYS | 1 | 0.861 | 0.939 | 19.382 | -16.010 | -16.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | GLU | -1 | -0.798 | -0.900 | 22.723 | 12.381 | 12.381 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | ILE | 0 | -0.008 | -0.006 | 16.380 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ASN | 0 | -0.010 | -0.004 | 17.347 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | ILE | 0 | -0.068 | -0.046 | 13.574 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | SER | 0 | -0.015 | -0.009 | 17.246 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | PHE | 0 | 0.007 | 0.006 | 12.396 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | ILE | 0 | 0.028 | 0.005 | 16.065 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | PRO | 0 | -0.020 | 0.003 | 10.777 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | GLN | 0 | 0.001 | -0.011 | 12.340 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | GLU | -1 | -0.766 | -0.835 | 11.442 | 17.064 | 17.064 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | SER | 0 | -0.057 | -0.065 | 6.535 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | GLN | 0 | -0.015 | -0.028 | 8.301 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | VAL | 0 | 0.002 | 0.009 | 11.062 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | TYR | 0 | -0.018 | 0.002 | 13.870 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | THR | 0 | -0.011 | -0.016 | 15.759 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | LEU | 0 | -0.075 | -0.023 | 19.123 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | ASP | -1 | -0.873 | -0.938 | 21.338 | 12.471 | 12.471 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | VAL | 0 | 0.006 | 0.004 | 23.926 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | PRO | 0 | 0.001 | -0.015 | 27.145 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | ASP | -1 | -0.842 | -0.907 | 29.800 | 8.819 | 8.819 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | ALA | 0 | 0.023 | 0.013 | 28.925 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | PHE | 0 | 0.024 | 0.004 | 30.645 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | TYR | 0 | 0.051 | 0.004 | 32.026 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | TYR | 0 | -0.031 | -0.020 | 34.870 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | CYS | 0 | -0.037 | -0.010 | 32.552 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | TYR | 0 | -0.074 | -0.053 | 31.940 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | SER | 0 | 0.025 | 0.017 | 37.166 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PRO | 0 | -0.066 | -0.044 | 40.107 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ASP | -1 | -0.839 | -0.918 | 43.356 | 7.391 | 7.391 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | PRO | 0 | -0.033 | 0.012 | 43.982 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | SER | 0 | 0.015 | -0.003 | 45.185 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.076 | -0.020 | 40.644 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | ALA | 0 | 0.140 | 0.069 | 40.395 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | SER | 0 | -0.008 | -0.012 | 39.578 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | ARG | 1 | 0.951 | 0.966 | 37.587 | -7.611 | -7.611 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LYS | 1 | 0.895 | 0.961 | 35.274 | -8.648 | -8.648 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | GLU | -1 | -0.823 | -0.888 | 34.338 | 9.347 | 9.347 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | VAL | 0 | -0.012 | -0.009 | 33.331 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | VAL | 0 | 0.005 | 0.013 | 30.482 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | MET | 0 | -0.039 | -0.017 | 29.666 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | GLU | -1 | -0.867 | -0.934 | 28.930 | 10.655 | 10.655 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | ALA | 0 | 0.019 | 0.025 | 27.651 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | MET | 0 | 0.001 | -0.016 | 25.254 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | ALA | 0 | -0.003 | 0.003 | 24.023 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | GLU | -1 | -0.869 | -0.951 | 23.541 | 12.337 | 12.337 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | GLN | 0 | 0.036 | 0.009 | 21.666 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | ILE | 0 | 0.006 | 0.000 | 19.876 | 1.031 | 1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | VAL | 0 | 0.004 | 0.005 | 18.708 | 1.102 | 1.102 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | THR | 0 | -0.019 | -0.008 | 17.750 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | VAL | 0 | -0.003 | 0.004 | 14.407 | 1.649 | 1.649 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | CYS | 0 | -0.061 | -0.023 | 13.698 | 1.835 | 1.835 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | ALA | 0 | 0.060 | 0.031 | 13.897 | 1.728 | 1.728 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | THR | 0 | -0.087 | -0.057 | 10.550 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | LEU | 0 | -0.078 | -0.026 | 8.764 | 3.935 | 3.935 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | ASP | -1 | -0.810 | -0.878 | 10.441 | 30.780 | 30.780 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | GLU | -1 | -0.781 | -0.842 | 11.709 | 25.298 | 25.298 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | ASN | 0 | -0.019 | -0.008 | 14.353 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | PRO | 0 | 0.040 | 0.020 | 16.678 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | GLY | 0 | 0.014 | 0.000 | 18.981 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | VAL | 0 | -0.031 | -0.007 | 22.485 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | ARG | 1 | 0.906 | 0.972 | 24.551 | -13.052 | -13.052 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | TYR | 0 | 0.018 | 0.013 | 25.956 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | LYS | 1 | 0.838 | 0.925 | 28.461 | -9.925 | -9.925 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | SER | 0 | -0.028 | -0.016 | 30.749 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | LYS | 1 | 0.846 | 0.900 | 33.303 | -9.465 | -9.465 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | PRO | 0 | -0.049 | 0.020 | 33.733 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | LEU | 0 | -0.003 | 0.011 | 35.508 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | ASP | -1 | -0.832 | -0.897 | 35.568 | 8.610 | 8.610 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | ASN | 0 | 0.040 | 0.012 | 32.684 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | ALA | 0 | -0.005 | -0.011 | 29.276 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | SER | 0 | -0.029 | -0.015 | 29.658 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | LYS | 1 | 0.913 | 0.936 | 31.840 | -9.029 | -9.029 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | LEU | 0 | -0.016 | -0.019 | 26.259 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | ALA | 0 | -0.001 | -0.010 | 27.046 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | GLN | 0 | 0.002 | 0.006 | 27.958 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | LEU | 0 | -0.007 | -0.002 | 29.159 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | VAL | 0 | 0.007 | 0.001 | 22.839 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | GLU | -1 | -0.871 | -0.926 | 25.056 | 12.429 | 12.429 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | LYS | 1 | 0.783 | 0.873 | 26.577 | -10.567 | -10.567 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 214 | LYS | 1 | 0.872 | 0.924 | 25.041 | -11.249 | -11.249 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | LEU | 0 | -0.053 | -0.030 | 20.604 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 216 | GLU | -1 | -0.834 | -0.883 | 23.659 | 11.140 | 11.140 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | ASP | -1 | -0.827 | -0.893 | 26.391 | 10.704 | 10.704 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 218 | TYR | 0 | 0.018 | 0.012 | 18.527 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 219 | TYR | 0 | -0.032 | -0.039 | 16.629 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 220 | LYS | 1 | 0.663 | 0.811 | 22.395 | -11.457 | -11.457 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 221 | ILE | 0 | -0.011 | -0.021 | 24.725 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 222 | ASP | -1 | -0.871 | -0.921 | 18.842 | 17.769 | 17.769 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | GLU | -1 | -0.947 | -0.970 | 21.609 | 13.058 | 13.058 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | LYS | 1 | 0.704 | 0.837 | 11.506 | -26.480 | -26.480 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | GLY | 0 | -0.005 | -0.002 | 18.265 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | LEU | 0 | -0.064 | -0.021 | 12.293 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | ILE | 0 | 0.013 | 0.011 | 13.396 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | LYS | 1 | 0.999 | 0.987 | 17.340 | -13.875 | -13.875 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | GLY | 0 | -0.025 | -0.002 | 20.871 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | LYS | 1 | 0.840 | 0.903 | 19.949 | -12.412 | -12.412 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | THR | 0 | 0.028 | 0.005 | 15.098 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | GLN | 0 | -0.049 | -0.023 | 15.187 | -0.864 | -0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | SER | 0 | -0.002 | -0.038 | 14.413 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | GLN | 0 | -0.035 | -0.006 | 16.510 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 235 | LEU | 0 | -0.005 | -0.002 | 18.844 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | LEU | 0 | -0.002 | 0.005 | 20.486 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 237 | ILE | 0 | -0.004 | 0.005 | 22.855 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 238 | ILE | 0 | 0.002 | -0.011 | 25.337 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 239 | ASP | -1 | -0.771 | -0.878 | 27.663 | 10.024 | 10.024 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 240 | ARG | 1 | 0.825 | 0.894 | 25.868 | -11.292 | -11.292 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 241 | GLY | 0 | 0.036 | -0.018 | 30.627 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 242 | PHE | 0 | -0.080 | -0.051 | 26.664 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 243 | ASP | -1 | -0.765 | -0.864 | 28.948 | 10.330 | 10.330 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 244 | PRO | 0 | 0.024 | 0.015 | 30.729 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 245 | VAL | 0 | 0.034 | 0.034 | 32.396 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 246 | SER | 0 | 0.002 | -0.025 | 27.286 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 247 | THR | 0 | -0.100 | -0.053 | 28.481 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 248 | VAL | 0 | -0.005 | 0.003 | 29.809 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 249 | LEU | 0 | 0.011 | 0.015 | 30.190 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 250 | HIS | 1 | 0.753 | 0.852 | 29.951 | -8.275 | -8.275 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 251 | GLU | -1 | -0.890 | -0.944 | 24.651 | 10.864 | 10.864 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 252 | LEU | 0 | 0.041 | -0.007 | 27.335 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 253 | THR | 0 | -0.055 | -0.021 | 21.672 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 254 | PHE | 0 | 0.023 | 0.001 | 20.105 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 255 | GLN | 0 | 0.005 | 0.008 | 16.739 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 256 | ALA | 0 | -0.015 | -0.030 | 20.998 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 257 | MET | 0 | -0.002 | 0.024 | 23.491 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 258 | ALA | 0 | -0.003 | -0.013 | 23.406 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 259 | TYR | 0 | -0.074 | -0.081 | 19.805 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 260 | ASP | -1 | -0.793 | -0.859 | 25.345 | 9.219 | 9.219 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 261 | LEU | 0 | -0.032 | -0.012 | 28.422 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 262 | LEU | 0 | -0.048 | -0.021 | 27.494 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 263 | PRO | 0 | 0.001 | 0.005 | 28.904 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 264 | ILE | 0 | -0.033 | -0.019 | 23.153 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 265 | GLU | -1 | -0.845 | -0.907 | 25.062 | 10.024 | 10.024 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 266 | ASN | 0 | -0.011 | -0.021 | 23.211 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 267 | ASP | -1 | -0.789 | -0.855 | 19.047 | 14.111 | 14.111 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 268 | THR | 0 | -0.051 | -0.021 | 20.648 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 269 | TYR | 0 | -0.024 | -0.016 | 23.256 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 270 | LYS | 1 | 0.866 | 0.908 | 25.375 | -9.896 | -9.896 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 271 | TYR | 0 | -0.067 | -0.006 | 26.586 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 272 | LYS | 1 | 0.883 | 0.925 | 30.316 | -8.706 | -8.706 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 273 | THR | 0 | -0.080 | -0.015 | 30.747 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 274 | ASP | -1 | -0.873 | -0.992 | 30.471 | 8.108 | 8.108 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 275 | GLY | 0 | 0.016 | 0.044 | 33.962 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 276 | LYS | 1 | 0.859 | 0.898 | 35.245 | -7.375 | -7.375 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 277 | GLU | -1 | -0.848 | -0.937 | 32.695 | 8.032 | 8.032 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 278 | LYS | 1 | 0.906 | 0.953 | 28.302 | -9.262 | -9.262 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 279 | GLU | -1 | -0.807 | -0.894 | 25.622 | 10.142 | 10.142 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 280 | ALA | 0 | -0.043 | -0.013 | 21.812 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 281 | VAL | 0 | 0.049 | 0.020 | 17.790 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 282 | LEU | 0 | -0.066 | -0.022 | 17.718 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 283 | GLU | -1 | -0.874 | -0.934 | 13.760 | 16.480 | 16.480 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 284 | GLU | -1 | -0.792 | -0.925 | 8.942 | 22.987 | 22.987 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 285 | ASP | -1 | -0.899 | -0.945 | 9.970 | 21.455 | 21.455 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 286 | ASP | -1 | -0.776 | -0.871 | 11.533 | 13.845 | 13.845 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 287 | ASP | -1 | -0.848 | -0.922 | 10.295 | 16.731 | 16.731 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 288 | LEU | 0 | -0.088 | -0.063 | 11.791 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 289 | TRP | 0 | 0.039 | 0.009 | 14.928 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 290 | VAL | 0 | -0.015 | 0.005 | 9.427 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 291 | ARG | 1 | 0.774 | 0.888 | 12.729 | -16.256 | -16.256 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 292 | VAL | 0 | 0.004 | -0.006 | 14.533 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 293 | ARG | 1 | 0.735 | 0.875 | 11.145 | -18.532 | -18.532 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 294 | HIS | 0 | 0.066 | 0.022 | 14.083 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 295 | ARG | 1 | 0.840 | 0.925 | 16.119 | -13.991 | -13.991 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 296 | HIS | 0 | 0.085 | 0.029 | 20.534 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 297 | ILE | 0 | 0.039 | 0.018 | 24.284 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 298 | ALA | 0 | -0.020 | -0.007 | 26.245 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 299 | VAL | 0 | 0.017 | 0.003 | 22.723 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 300 | VAL | 0 | -0.026 | -0.005 | 21.279 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 301 | LEU | 0 | -0.027 | -0.012 | 23.513 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 302 | GLU | -1 | -0.960 | -0.992 | 26.407 | 9.065 | 9.065 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 303 | GLU | -1 | -0.796 | -0.889 | 21.125 | 12.497 | 12.497 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 304 | ILE | 0 | -0.066 | -0.043 | 20.528 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 305 | PRO | 0 | -0.024 | 0.040 | 23.302 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 306 | LYS | 1 | 0.893 | 0.954 | 26.692 | -8.818 | -8.818 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 307 | LEU | 0 | 0.125 | 0.019 | 28.859 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 308 | MET | 0 | -0.066 | -0.011 | 23.635 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 309 | LYS | 1 | 0.757 | 0.898 | 28.731 | -7.929 | -7.929 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 310 | GLU | -1 | -0.711 | -0.872 | 32.236 | 7.719 | 7.719 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 311 | ILE | 0 | 0.001 | 0.010 | 31.101 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 312 | SER | 0 | -0.032 | -0.025 | 28.812 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 313 | SER | 0 | 0.003 | 0.016 | 30.809 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 314 | THR | 0 | -0.146 | -0.101 | 32.884 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 315 | LYS | 1 | 1.075 | 1.060 | 35.284 | -7.872 | -7.872 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 323 | SER | 0 | 0.017 | 0.004 | 41.678 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 324 | LEU | 0 | 0.004 | -0.020 | 36.696 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 325 | SER | 0 | 0.066 | 0.049 | 36.793 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 326 | ALA | 0 | 0.012 | 0.006 | 32.263 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 327 | LEU | 0 | 0.067 | 0.026 | 33.604 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 328 | THR | 0 | 0.039 | 0.007 | 33.994 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 329 | GLN | 0 | 0.034 | 0.017 | 28.882 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 330 | LEU | 0 | 0.019 | 0.006 | 29.555 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 331 | MET | 0 | -0.042 | -0.009 | 31.244 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 332 | LYS | 1 | 0.923 | 0.946 | 28.303 | -9.351 | -9.351 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 333 | LYS | 1 | 0.989 | 0.987 | 25.008 | -10.033 | -10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 334 | MET | 0 | 0.000 | 0.003 | 25.941 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 335 | PRO | 0 | -0.058 | -0.029 | 27.696 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 336 | HIS | 0 | 0.048 | 0.033 | 21.636 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 337 | PHE | 0 | -0.008 | 0.003 | 22.716 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 338 | ARG | 1 | 0.979 | 0.989 | 24.185 | -9.289 | -9.289 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 339 | LYS | 1 | 0.925 | 0.943 | 20.353 | -11.348 | -11.348 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 340 | GLN | 0 | 0.058 | 0.034 | 18.627 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 341 | ILE | 0 | 0.032 | 0.018 | 21.352 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 342 | SER | 0 | -0.049 | -0.015 | 24.091 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 343 | LYS | 1 | 0.866 | 0.929 | 15.460 | -14.953 | -14.953 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 344 | GLN | 0 | -0.022 | -0.012 | 21.708 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 345 | VAL | 0 | -0.018 | -0.006 | 22.741 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 346 | VAL | 0 | 0.080 | 0.060 | 21.832 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 347 | HIS | 0 | -0.015 | -0.005 | 19.266 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 348 | LEU | 0 | -0.055 | -0.034 | 22.642 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 349 | ASN | 0 | -0.009 | -0.020 | 26.001 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 350 | LEU | 0 | 0.030 | 0.044 | 22.528 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 351 | ALA | 0 | 0.036 | 0.004 | 24.991 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 352 | GLU | -1 | -0.868 | -0.928 | 26.793 | 8.398 | 8.398 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 353 | ASP | -1 | -0.836 | -0.889 | 29.711 | 8.637 | 8.637 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 354 | CYS | 0 | -0.066 | -0.020 | 27.652 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 355 | MET | 0 | 0.020 | 0.006 | 29.937 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 356 | ASN | 0 | -0.013 | -0.011 | 31.853 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 357 | LYS | 1 | 0.921 | 0.938 | 32.673 | -8.714 | -8.714 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 358 | PHE | 0 | 0.055 | 0.041 | 32.338 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 359 | LYS | 1 | 0.878 | 0.923 | 34.499 | -7.915 | -7.915 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 360 | LEU | 0 | -0.018 | 0.009 | 37.434 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 361 | ASN | 0 | -0.051 | -0.043 | 38.184 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 362 | ILE | 0 | 0.073 | 0.045 | 32.751 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 363 | GLU | -1 | -0.817 | -0.883 | 35.575 | 7.658 | 7.658 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 364 | LYS | 1 | 0.761 | 0.843 | 36.532 | -7.265 | -7.265 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 365 | LEU | 0 | -0.019 | 0.008 | 36.348 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 366 | CYS | 0 | 0.008 | 0.000 | 33.756 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 367 | LYS | 1 | 0.900 | 0.958 | 35.962 | -7.513 | -7.513 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 368 | THR | 0 | 0.076 | 0.034 | 38.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 369 | GLU | -1 | -0.828 | -0.891 | 34.751 | 8.420 | 8.420 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 370 | GLN | 0 | -0.004 | 0.002 | 31.558 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 371 | ASP | -1 | -0.910 | -0.955 | 35.826 | 7.358 | 7.358 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 372 | LEU | 0 | -0.031 | -0.015 | 38.862 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 373 | ALA | 0 | -0.046 | -0.028 | 34.511 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 374 | LEU | 0 | -0.017 | -0.007 | 33.331 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 375 | GLY | 0 | -0.051 | -0.008 | 36.933 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 376 | THR | 0 | -0.096 | -0.054 | 39.463 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 377 | ASP | -1 | -0.703 | -0.847 | 35.463 | 8.549 | 8.549 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 378 | ALA | 0 | -0.011 | -0.030 | 38.179 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 379 | GLU | -1 | -0.936 | -0.951 | 39.770 | 7.123 | 7.123 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 380 | GLY | 0 | 0.018 | 0.007 | 41.606 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 381 | GLN | 0 | -0.019 | -0.013 | 41.743 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 382 | ARG | 1 | 0.897 | 0.951 | 43.648 | -6.757 | -6.757 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 383 | VAL | 0 | 0.054 | 0.037 | 43.748 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 384 | LYS | 1 | 0.871 | 0.925 | 46.726 | -6.096 | -6.096 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 385 | ASP | -1 | -0.897 | -0.947 | 47.989 | 6.057 | 6.057 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 386 | SER | 0 | 0.071 | 0.031 | 44.664 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 387 | MET | 0 | -0.025 | -0.012 | 46.120 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 388 | LEU | 0 | -0.002 | -0.008 | 48.388 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 389 | VAL | 0 | 0.018 | 0.010 | 42.786 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 390 | LEU | 0 | -0.001 | 0.007 | 43.357 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 391 | LEU | 0 | -0.026 | -0.008 | 45.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 392 | PRO | 0 | 0.008 | 0.003 | 44.773 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 393 | VAL | 0 | -0.011 | 0.014 | 41.253 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 394 | LEU | 0 | -0.004 | -0.026 | 44.479 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 395 | LEU | 0 | 0.044 | 0.016 | 47.551 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 396 | ASN | 0 | -0.043 | -0.002 | 42.156 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 397 | LYS | 1 | 0.855 | 0.898 | 44.343 | -6.494 | -6.494 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 398 | ASN | 0 | 0.018 | -0.001 | 43.104 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 399 | HIS | 0 | 0.040 | 0.043 | 40.685 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 400 | ASP | -1 | -0.773 | -0.864 | 39.072 | 7.337 | 7.337 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 401 | ASN | 0 | -0.001 | -0.019 | 41.486 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 402 | CYS | 0 | 0.006 | 0.034 | 36.494 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 403 | ASP | -1 | -0.796 | -0.910 | 36.536 | 8.064 | 8.064 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 404 | LYS | 1 | 0.831 | 0.942 | 38.695 | -6.577 | -6.577 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 405 | ILE | 0 | 0.059 | 0.029 | 39.578 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 406 | ARG | 1 | 0.763 | 0.856 | 31.443 | -8.929 | -8.929 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 407 | ALA | 0 | 0.050 | 0.018 | 37.964 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 408 | VAL | 0 | 0.010 | -0.006 | 39.963 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 409 | LEU | 0 | -0.010 | 0.002 | 37.251 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 410 | LEU | 0 | 0.011 | 0.012 | 34.776 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 411 | TYR | 0 | 0.027 | 0.012 | 38.777 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 412 | ILE | 0 | -0.019 | -0.013 | 42.225 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 413 | PHE | 0 | 0.036 | 0.008 | 35.811 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 414 | GLY | 0 | 0.002 | 0.014 | 39.882 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 415 | ILE | 0 | -0.098 | -0.041 | 41.028 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 416 | ASN | 0 | -0.048 | -0.019 | 41.841 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 417 | GLY | 0 | 0.024 | 0.011 | 43.411 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 418 | THR | 0 | 0.038 | 0.024 | 46.076 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 419 | THR | 0 | -0.004 | -0.015 | 48.340 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 420 | GLU | -1 | -0.916 | -0.971 | 50.945 | 5.931 | 5.931 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 421 | GLU | -1 | -0.817 | -0.883 | 52.853 | 5.427 | 5.427 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 422 | ASN | 0 | -0.008 | -0.020 | 51.005 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 423 | LEU | 0 | 0.006 | 0.006 | 46.570 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 424 | ASP | -1 | -0.844 | -0.922 | 50.291 | 5.815 | 5.815 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 425 | ARG | 1 | 0.842 | 0.889 | 52.661 | -5.494 | -5.494 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 426 | LEU | 0 | -0.026 | -0.004 | 47.458 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 427 | ILE | 0 | -0.047 | -0.028 | 47.333 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 428 | HIS | 0 | 0.002 | 0.024 | 49.972 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 429 | ASN | 0 | -0.121 | -0.062 | 53.096 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 430 | VAL | 0 | 0.006 | -0.017 | 47.805 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 431 | LYS | 1 | 0.764 | 0.863 | 48.608 | -5.747 | -5.747 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 432 | ILE | 0 | -0.017 | -0.004 | 44.937 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 433 | GLU | -1 | -0.772 | -0.851 | 47.505 | 5.845 | 5.845 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 434 | ASP | -1 | -0.914 | -0.945 | 47.122 | 6.504 | 6.504 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 435 | ASP | -1 | -0.806 | -0.923 | 42.116 | 7.297 | 7.297 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 436 | SER | 0 | 0.047 | 0.014 | 43.671 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 437 | ASP | -1 | -0.851 | -0.939 | 43.192 | 6.966 | 6.966 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 438 | MET | 0 | -0.098 | -0.026 | 38.598 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 439 | ILE | 0 | 0.009 | 0.006 | 39.862 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 440 | ARG | 1 | 0.957 | 0.994 | 42.303 | -6.747 | -6.747 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 441 | ASN | 0 | 0.010 | -0.025 | 40.726 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 442 | TRP | 0 | 0.070 | 0.051 | 33.237 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 443 | SER | 0 | -0.031 | -0.023 | 39.111 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 444 | HIS | 0 | -0.001 | 0.001 | 39.928 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | A | 445 | LEU | 0 | -0.006 | 0.004 | 33.618 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 446 | GLY | 0 | -0.038 | -0.032 | 36.264 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 447 | VAL | 0 | -0.035 | -0.015 | 36.457 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 448 | PRO | 0 | -0.040 | -0.017 | 39.403 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 449 | ILE | 0 | -0.014 | -0.004 | 42.135 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 450 | VAL | 0 | 0.034 | 0.009 | 44.777 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 451 | PRO | 0 | -0.010 | 0.001 | 46.504 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 452 | PRO | 0 | 0.018 | 0.018 | 47.059 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 453 | SER | 0 | -0.060 | -0.029 | 45.994 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 454 | GLN | 0 | 0.089 | 0.049 | 40.718 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 455 | GLN | 0 | -0.045 | -0.037 | 37.445 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | A | 456 | ALA | 0 | -0.016 | -0.015 | 41.604 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 457 | LYS | 1 | 0.845 | 0.928 | 37.821 | -7.919 | -7.919 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 458 | PRO | 0 | 0.011 | 0.006 | 34.376 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 459 | LEU | 0 | -0.004 | -0.002 | 34.982 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 460 | ARG | 1 | 0.753 | 0.867 | 29.192 | -9.902 | -9.902 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 461 | LYS | 1 | 0.834 | 0.926 | 25.718 | -11.890 | -11.890 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 462 | ASP | -1 | -0.852 | -0.921 | 31.357 | 8.794 | 8.794 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 463 | ARG | 1 | 0.792 | 0.907 | 31.116 | -8.948 | -8.948 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 464 | SER | 0 | 0.076 | 0.017 | 30.259 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | A | 465 | ALA | 0 | -0.036 | -0.011 | 29.590 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | A | 466 | GLU | -1 | -0.905 | -0.936 | 29.247 | 9.503 | 9.503 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | A | 467 | GLU | -1 | -0.886 | -0.964 | 28.566 | 10.561 | 10.561 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | A | 468 | THR | 0 | 0.002 | -0.003 | 29.144 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | A | 469 | PHE | 0 | -0.049 | -0.032 | 27.145 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | A | 470 | GLN | 0 | -0.062 | -0.036 | 32.324 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | A | 471 | LEU | 0 | -0.040 | -0.027 | 32.338 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | A | 472 | SER | 0 | 0.001 | -0.005 | 27.834 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | A | 473 | ARG | 1 | 0.854 | 0.946 | 28.790 | -8.101 | -8.101 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | A | 474 | TRP | 0 | 0.016 | 0.007 | 28.868 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | A | 475 | THR | 0 | 0.009 | 0.007 | 25.701 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | A | 476 | PRO | 0 | 0.021 | 0.005 | 24.347 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | A | 477 | PHE | 0 | 0.015 | -0.004 | 26.592 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | A | 478 | ILE | 0 | 0.018 | 0.003 | 21.627 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | A | 479 | LYS | 1 | 0.930 | 0.970 | 21.654 | -12.647 | -12.647 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | A | 480 | ASP | -1 | -0.759 | -0.881 | 23.433 | 11.144 | 11.144 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | A | 481 | ILE | 0 | -0.009 | -0.008 | 24.181 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | A | 482 | MET | 0 | -0.090 | -0.034 | 18.990 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | A | 483 | GLU | -1 | -0.862 | -0.942 | 21.268 | 13.425 | 13.425 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | A | 484 | ASP | -1 | -0.857 | -0.916 | 22.485 | 11.179 | 11.179 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | A | 485 | ALA | 0 | -0.055 | -0.022 | 21.438 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | A | 486 | ILE | 0 | -0.043 | -0.023 | 17.500 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | A | 487 | ASP | -1 | -0.933 | -0.957 | 20.629 | 13.264 | 13.264 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | A | 488 | ASN | 0 | -0.107 | -0.066 | 23.436 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | A | 489 | ARG | 1 | 0.875 | 0.930 | 24.993 | -11.259 | -11.259 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | A | 490 | LEU | 0 | 0.086 | 0.062 | 25.542 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | A | 491 | ASP | -1 | -0.850 | -0.912 | 28.944 | 9.041 | 9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | A | 492 | SER | 0 | 0.038 | 0.001 | 31.170 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | A | 493 | LYS | 1 | 0.817 | 0.886 | 32.357 | -8.741 | -8.741 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | A | 494 | GLU | -1 | -0.835 | -0.902 | 32.801 | 9.116 | 9.116 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | A | 495 | TRP | 0 | 0.020 | -0.004 | 26.458 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | A | 496 | PRO | 0 | -0.014 | 0.008 | 29.689 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | A | 497 | TYR | 0 | 0.050 | 0.026 | 25.038 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | A | 518 | ARG | 1 | 0.960 | 0.978 | 22.166 | -13.476 | -13.476 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | A | 519 | THR | 0 | -0.030 | -0.035 | 29.021 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | A | 520 | ASN | 0 | -0.016 | -0.001 | 26.638 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | A | 521 | TYR | 0 | -0.053 | -0.060 | 24.930 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | A | 522 | LEU | 0 | -0.079 | -0.035 | 21.766 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | A | 523 | GLU | -1 | -0.784 | -0.878 | 20.546 | 13.771 | 13.771 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | A | 524 | LEU | 0 | -0.068 | -0.011 | 16.528 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | A | 525 | ASP | -1 | -0.808 | -0.931 | 13.782 | 21.539 | 21.539 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | A | 526 | ARG | 1 | 0.842 | 0.973 | 9.388 | -25.392 | -25.392 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | A | 527 | LYS | 1 | 0.877 | 0.923 | 1.753 | -113.769 | -116.868 | 13.187 | -5.840 | -4.248 | 0.078 |
495 | A | 528 | ASN | 0 | 0.013 | -0.011 | 7.228 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | A | 529 | GLY | 0 | 0.030 | 0.021 | 7.679 | 3.369 | 3.369 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | A | 530 | SER | 0 | 0.001 | 0.006 | 10.382 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | A | 531 | ARG | 1 | 0.867 | 0.923 | 6.189 | -37.876 | -37.876 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | A | 532 | LEU | 0 | 0.010 | 0.013 | 12.811 | -1.589 | -1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | A | 533 | ILE | 0 | 0.001 | 0.008 | 13.288 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | A | 534 | ILE | 0 | 0.032 | 0.003 | 16.831 | -1.180 | -1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | A | 535 | PHE | 0 | 0.017 | 0.008 | 19.358 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | A | 536 | VAL | 0 | 0.034 | 0.022 | 21.905 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | A | 537 | ILE | 0 | -0.014 | 0.016 | 25.062 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | A | 538 | GLY | 0 | 0.058 | 0.012 | 27.709 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | A | 539 | GLY | 0 | 0.056 | 0.027 | 25.124 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | A | 540 | ILE | 0 | -0.013 | 0.000 | 19.416 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | A | 541 | THR | 0 | 0.066 | 0.025 | 23.438 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | A | 542 | TYR | 0 | 0.083 | 0.019 | 19.316 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | A | 543 | SER | 0 | 0.001 | 0.004 | 20.346 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | A | 544 | GLU | -1 | -0.735 | -0.838 | 21.899 | 12.254 | 12.254 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | A | 545 | MET | 0 | 0.001 | 0.002 | 16.772 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | A | 546 | ARG | 1 | 0.856 | 0.938 | 16.639 | -11.625 | -11.625 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | A | 547 | CYS | 0 | -0.057 | -0.003 | 17.278 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | A | 548 | ALA | 0 | 0.052 | 0.032 | 15.164 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | A | 549 | TYR | 0 | 0.020 | -0.005 | 10.086 | 1.357 | 1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | A | 550 | GLU | -1 | -0.836 | -0.916 | 14.159 | 14.012 | 14.012 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | A | 551 | VAL | 0 | 0.016 | 0.017 | 17.012 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | A | 552 | SER | 0 | 0.026 | 0.004 | 11.807 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | A | 553 | GLN | 0 | -0.072 | -0.040 | 11.659 | 2.314 | 2.314 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | A | 554 | ALA | 0 | -0.038 | -0.010 | 13.757 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | A | 555 | HIS | 0 | 0.012 | 0.026 | 15.293 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | A | 556 | LYS | 1 | 0.828 | 0.886 | 9.497 | -21.296 | -21.296 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | A | 557 | SER | 0 | -0.044 | -0.014 | 11.044 | 2.153 | 2.153 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | A | 558 | CYS | 0 | 0.016 | 0.001 | 11.789 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | A | 559 | GLU | -1 | -0.830 | -0.871 | 6.765 | 44.188 | 44.188 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | A | 560 | VAL | 0 | 0.012 | -0.004 | 11.382 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | A | 561 | ILE | 0 | -0.031 | -0.025 | 10.273 | 1.209 | 1.209 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | A | 562 | ILE | 0 | 0.019 | 0.026 | 14.643 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | A | 563 | GLY | 0 | 0.064 | 0.008 | 16.726 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | A | 564 | SER | 0 | -0.057 | -0.049 | 19.110 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | A | 565 | THR | 0 | 0.013 | -0.003 | 21.665 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | A | 566 | HIS | 0 | 0.015 | 0.014 | 23.229 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | A | 567 | ILE | 0 | 0.019 | 0.010 | 18.758 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | A | 568 | LEU | 0 | -0.053 | -0.017 | 23.014 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | A | 569 | THR | 0 | 0.000 | -0.014 | 25.478 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | A | 570 | PRO | 0 | 0.018 | 0.020 | 27.929 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | A | 571 | ARG | 1 | 0.875 | 0.916 | 31.232 | -8.449 | -8.449 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | A | 572 | LYS | 1 | 0.917 | 0.942 | 27.881 | -10.272 | -10.272 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | A | 573 | LEU | 0 | 0.014 | 0.027 | 30.575 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | A | 574 | LEU | 0 | 0.020 | -0.008 | 32.218 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
542 | A | 575 | ASP | -1 | -0.869 | -0.944 | 35.092 | 7.943 | 7.943 | 0.000 | 0.000 | 0.000 | 0.000 |
543 | A | 576 | ASP | -1 | -0.928 | -0.967 | 31.588 | 9.417 | 9.417 | 0.000 | 0.000 | 0.000 | 0.000 |
544 | A | 577 | ILE | 0 | -0.096 | -0.040 | 34.860 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
545 | A | 578 | LYS | 1 | 0.779 | 0.902 | 36.863 | -7.800 | -7.800 | 0.000 | 0.000 | 0.000 | 0.000 |
546 | A | 579 | MET | 0 | -0.014 | -0.016 | 39.034 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
547 | A | 580 | LEU | 0 | -0.007 | -0.006 | 36.709 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
548 | A | 581 | ASN | 0 | -0.091 | -0.047 | 40.667 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
549 | A | 582 | LYS | 1 | 0.861 | 0.911 | 43.375 | -7.223 | -7.223 | 0.000 | 0.000 | 0.000 | 0.000 |
550 | A | 583 | SER | 0 | -0.008 | -0.010 | 43.170 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
551 | A | 584 | LYS | 1 | 0.873 | 0.924 | 36.255 | -8.676 | -8.676 | 0.000 | 0.000 | 0.000 | 0.000 |
552 | A | 585 | ASP | -1 | -1.002 | -0.986 | 42.667 | 7.162 | 7.162 | 0.000 | 0.000 | 0.000 | 0.000 |