FMODB ID: JQ7G9
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 552 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -12045285.032436 |
---|---|
FMO2-HF: Nuclear repulsion | 11818914.569768 |
FMO2-HF: Total energy | -226370.462668 |
FMO2-MP2: Total energy | -227021.706277 |
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. |
-155.147 | -160.592 | 32.631 | -14.541 | -12.646 | 0.165 |
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 | 0.035 | 0.002 | 3.333 | -11.988 | -6.723 | 0.101 | -2.789 | -2.578 | 0.017 |
4 | A | 10 | LEU | 0 | 0.016 | 0.021 | 4.976 | 3.153 | 3.332 | -0.001 | -0.009 | -0.169 | 0.000 |
5 | A | 11 | LYS | 1 | 0.880 | 0.929 | 7.465 | -20.808 | -20.808 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | SER | 0 | -0.027 | -0.001 | 3.379 | 3.736 | 4.537 | 0.047 | -0.370 | -0.478 | -0.002 |
7 | A | 13 | VAL | 0 | -0.015 | -0.009 | 4.653 | 1.663 | 1.850 | -0.001 | -0.011 | -0.175 | 0.000 |
8 | A | 14 | VAL | 0 | 0.069 | 0.035 | 6.329 | -2.570 | -2.570 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | TRP | 0 | 0.038 | 0.019 | 7.806 | -2.108 | -2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ARG | 1 | 0.827 | 0.894 | 1.664 | -107.652 | -116.959 | 21.072 | -6.301 | -5.464 | 0.079 |
11 | A | 17 | LYS | 1 | 0.905 | 0.973 | 8.536 | -23.922 | -23.922 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ILE | 0 | 0.026 | 0.002 | 11.096 | -2.117 | -2.117 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | LYS | 1 | 0.833 | 0.909 | 11.265 | -24.307 | -24.307 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | THR | 0 | -0.030 | -0.003 | 11.361 | -1.777 | -1.777 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | -0.028 | -0.009 | 14.221 | -1.393 | -1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | -0.028 | -0.025 | 16.239 | -1.521 | -1.521 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | PHE | 0 | -0.001 | -0.006 | 15.187 | -1.104 | -1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | ASP | -1 | -0.816 | -0.931 | 15.084 | 20.182 | 20.182 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | ASP | -1 | -0.870 | -0.900 | 18.292 | 14.182 | 14.182 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | CYS | 0 | -0.123 | -0.058 | 20.452 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | ARG | 1 | 0.921 | 1.004 | 20.298 | -15.161 | -15.161 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | LYS | 1 | 0.898 | 0.938 | 22.704 | -11.406 | -11.406 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | GLU | -1 | -0.891 | -0.951 | 22.065 | 14.447 | 14.447 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | GLY | 0 | -0.035 | -0.014 | 24.799 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | GLU | -1 | -0.936 | -0.970 | 27.209 | 10.313 | 10.313 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | TRP | 0 | 0.004 | -0.003 | 23.102 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | LYS | 1 | 0.812 | 0.906 | 24.527 | -13.164 | -13.164 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ILE | 0 | 0.046 | 0.022 | 25.724 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | MET | 0 | 0.006 | 0.031 | 19.541 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | LEU | 0 | -0.065 | -0.039 | 25.020 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | LEU | 0 | 0.060 | 0.030 | 21.247 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | ASP | -1 | -0.786 | -0.854 | 24.910 | 11.767 | 11.767 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | GLU | -1 | -0.911 | -0.959 | 24.640 | 11.446 | 11.446 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | PHE | 0 | 0.048 | 0.035 | 19.165 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | THR | 0 | 0.040 | 0.008 | 20.203 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | THR | 0 | -0.023 | -0.024 | 19.562 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | LYS | 1 | 0.957 | 0.982 | 19.735 | -11.900 | -11.900 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | LEU | 0 | -0.024 | -0.003 | 14.881 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | LEU | 0 | -0.001 | -0.024 | 15.091 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | SER | 0 | -0.013 | -0.015 | 15.089 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | SER | 0 | -0.024 | 0.017 | 13.155 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | CYS | 0 | -0.082 | -0.043 | 9.762 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | CYS | 0 | 0.001 | -0.002 | 10.610 | 1.188 | 1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | LYS | 1 | 1.028 | 1.036 | 12.187 | -20.968 | -20.968 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | MET | 0 | -0.005 | -0.012 | 15.523 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | THR | 0 | -0.002 | -0.022 | 17.705 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ASP | -1 | -0.874 | -0.934 | 12.905 | 19.662 | 19.662 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | LEU | 0 | 0.020 | 0.001 | 15.861 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | LEU | 0 | -0.002 | 0.013 | 17.961 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | GLU | -1 | -0.986 | -0.997 | 15.386 | 17.778 | 17.778 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | GLU | -1 | -0.816 | -0.904 | 14.320 | 21.275 | 21.275 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | GLY | 0 | -0.050 | -0.028 | 18.199 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | ILE | 0 | -0.044 | -0.029 | 20.382 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | THR | 0 | -0.025 | -0.011 | 22.573 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | VAL | 0 | 0.006 | 0.003 | 25.328 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ILE | 0 | 0.019 | 0.017 | 22.024 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | GLU | -1 | -0.914 | -0.967 | 25.469 | 9.332 | 9.332 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | ASN | 0 | -0.012 | -0.013 | 27.295 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | ILE | 0 | -0.007 | -0.005 | 28.615 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | TYR | 0 | 0.021 | -0.003 | 28.860 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | LYS | 1 | 0.949 | 0.989 | 32.620 | -9.073 | -9.073 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ASN | 0 | 0.028 | 0.005 | 34.337 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ARG | 1 | 0.796 | 0.883 | 31.577 | -9.500 | -9.500 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | GLU | -1 | -0.902 | -0.954 | 36.015 | 7.873 | 7.873 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | PRO | 0 | -0.047 | -0.029 | 36.255 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | VAL | 0 | 0.084 | 0.049 | 34.113 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | ARG | 1 | 0.964 | 0.983 | 35.518 | -7.394 | -7.394 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | GLN | 0 | -0.075 | -0.046 | 34.921 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | MET | 0 | 0.020 | 0.026 | 30.794 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | LYS | 1 | 0.833 | 0.922 | 29.285 | -10.982 | -10.982 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | ALA | 0 | 0.034 | 0.026 | 28.819 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | LEU | 0 | 0.002 | -0.013 | 21.619 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | TYR | 0 | -0.042 | -0.040 | 25.420 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | PHE | 0 | 0.024 | 0.024 | 17.590 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ILE | 0 | -0.001 | -0.008 | 23.183 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | SER | 0 | 0.080 | 0.029 | 24.292 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | PRO | 0 | -0.009 | 0.007 | 24.965 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | THR | 0 | -0.011 | -0.008 | 28.198 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | PRO | 0 | 0.030 | -0.003 | 30.604 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | LYS | 1 | 1.002 | 0.998 | 32.723 | -9.103 | -9.103 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | 0.019 | -0.010 | 28.161 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | VAL | 0 | 0.039 | 0.023 | 30.961 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | ASP | -1 | -0.926 | -0.961 | 32.838 | 8.339 | 8.339 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | CYS | 0 | -0.114 | -0.064 | 32.785 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | PHE | 0 | 0.071 | 0.040 | 31.744 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | LEU | 0 | 0.049 | 0.015 | 33.743 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | ARG | 1 | 0.865 | 0.950 | 36.912 | -8.533 | -8.533 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ASP | -1 | -0.781 | -0.859 | 33.971 | 9.134 | 9.134 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | PHE | 0 | -0.071 | -0.067 | 33.553 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | GLY | 0 | 0.059 | 0.045 | 38.430 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | SER | 0 | 0.028 | 0.005 | 40.615 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | LYS | 1 | 0.924 | 0.964 | 42.779 | -6.935 | -6.935 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | SER | 0 | -0.030 | -0.006 | 42.671 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | GLU | -1 | -0.985 | -0.992 | 43.121 | 7.069 | 7.069 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | LYS | 1 | 0.854 | 0.945 | 37.642 | -8.213 | -8.213 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | LYS | 1 | 0.927 | 0.982 | 36.141 | -8.664 | -8.664 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | TYR | 0 | 0.038 | 0.023 | 32.954 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | LYS | 1 | 0.892 | 0.949 | 33.802 | -9.174 | -9.174 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ALA | 0 | -0.021 | -0.038 | 32.142 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ALA | 0 | 0.032 | 0.030 | 30.678 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | TYR | 0 | -0.066 | -0.039 | 25.775 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | ILE | 0 | 0.043 | 0.024 | 26.185 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | TYR | 0 | -0.035 | -0.054 | 21.095 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | PHE | 0 | 0.028 | 0.004 | 23.247 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | THR | 0 | 0.010 | -0.014 | 20.465 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | ASP | -1 | -0.812 | -0.914 | 20.528 | 15.104 | 15.104 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | PHE | 0 | 0.020 | 0.015 | 22.973 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | CYS | 0 | -0.083 | -0.038 | 25.790 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | PRO | 0 | 0.021 | 0.014 | 28.960 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | ASP | -1 | -0.820 | -0.913 | 32.290 | 9.347 | 9.347 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | SER | 0 | -0.066 | -0.029 | 35.184 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | LEU | 0 | 0.002 | -0.012 | 32.025 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | PHE | 0 | 0.127 | 0.053 | 30.707 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ASN | 0 | -0.035 | -0.020 | 34.151 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | LYS | 1 | 0.909 | 0.953 | 37.552 | -8.434 | -8.434 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | ILE | 0 | -0.007 | 0.004 | 32.077 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | LYS | 1 | 0.917 | 0.960 | 35.905 | -8.470 | -8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | ALA | 0 | -0.064 | -0.025 | 36.938 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | SER | 0 | -0.034 | 0.024 | 39.514 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | CYM | -1 | -0.743 | -0.921 | 38.525 | 7.876 | 7.876 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | SER | 0 | -0.206 | -0.067 | 36.494 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | LYS | 1 | 0.993 | 0.995 | 37.719 | -7.498 | -7.498 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | SER | 0 | 0.004 | -0.023 | 35.611 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | ILE | 0 | 0.026 | -0.002 | 31.318 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ARG | 1 | 0.893 | 0.982 | 29.866 | -9.901 | -9.901 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ARG | 1 | 0.924 | 0.954 | 24.149 | -13.021 | -13.021 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | CYS | 0 | -0.017 | 0.011 | 27.475 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | LYS | 1 | 0.955 | 0.992 | 19.928 | -15.629 | -15.629 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | GLU | -1 | -0.783 | -0.893 | 22.736 | 12.491 | 12.491 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | ILE | 0 | -0.016 | -0.010 | 16.665 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ASN | 0 | -0.030 | -0.013 | 17.347 | 1.385 | 1.385 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | ILE | 0 | -0.062 | -0.043 | 13.552 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | SER | 0 | 0.020 | 0.011 | 17.235 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | PHE | 0 | 0.001 | 0.001 | 12.226 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | ILE | 0 | 0.029 | 0.007 | 16.142 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | PRO | 0 | -0.038 | -0.005 | 10.884 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | GLN | 0 | 0.011 | 0.001 | 12.327 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | GLU | -1 | -0.824 | -0.903 | 11.433 | 16.696 | 16.696 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | SER | 0 | -0.076 | -0.058 | 6.516 | 1.576 | 1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | GLN | 0 | -0.008 | -0.024 | 8.358 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | VAL | 0 | 0.035 | 0.021 | 11.117 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | TYR | 0 | -0.023 | 0.012 | 13.891 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | THR | 0 | -0.015 | -0.015 | 15.808 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | LEU | 0 | -0.072 | -0.029 | 19.168 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | ASP | -1 | -0.906 | -0.954 | 21.377 | 12.242 | 12.242 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | VAL | 0 | -0.004 | 0.003 | 23.966 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | PRO | 0 | 0.007 | -0.011 | 27.183 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | ASP | -1 | -0.937 | -0.963 | 29.845 | 9.081 | 9.081 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | ALA | 0 | 0.027 | 0.002 | 28.994 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | PHE | 0 | 0.009 | -0.005 | 30.674 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | TYR | 0 | 0.038 | 0.011 | 32.076 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | TYR | 0 | -0.044 | -0.026 | 34.922 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | CYS | 0 | -0.049 | -0.016 | 32.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | TYR | 0 | -0.094 | -0.076 | 31.851 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | SER | 0 | 0.018 | 0.015 | 37.210 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PRO | 0 | -0.060 | -0.045 | 40.152 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ASP | -1 | -0.843 | -0.916 | 43.287 | 7.407 | 7.407 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | PRO | 0 | -0.035 | 0.001 | 43.899 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | SER | 0 | 0.017 | 0.003 | 45.126 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.087 | -0.046 | 40.587 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | ALA | 0 | 0.129 | 0.064 | 40.333 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | SER | 0 | 0.002 | -0.006 | 39.520 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | ARG | 1 | 0.967 | 0.972 | 37.534 | -7.624 | -7.624 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LYS | 1 | 0.938 | 0.997 | 35.421 | -8.552 | -8.552 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | GLU | -1 | -0.956 | -0.976 | 34.280 | 8.959 | 8.959 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | VAL | 0 | 0.001 | 0.000 | 33.251 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | VAL | 0 | 0.020 | 0.016 | 30.322 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | MET | 0 | -0.059 | -0.027 | 29.612 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | GLU | -1 | -0.920 | -0.966 | 28.869 | 10.687 | 10.687 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | ALA | 0 | 0.044 | 0.039 | 27.601 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | MET | 0 | -0.019 | -0.021 | 25.203 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | ALA | 0 | -0.009 | -0.002 | 23.964 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | GLU | -1 | -0.921 | -0.981 | 23.481 | 12.618 | 12.618 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | GLN | 0 | 0.077 | 0.040 | 21.880 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | ILE | 0 | -0.011 | -0.002 | 19.785 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | VAL | 0 | 0.008 | 0.007 | 18.646 | 1.088 | 1.088 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | THR | 0 | -0.034 | -0.029 | 17.791 | 1.307 | 1.307 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | VAL | 0 | -0.006 | 0.004 | 14.277 | 1.661 | 1.661 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | CYS | 0 | -0.065 | -0.028 | 13.638 | 1.796 | 1.796 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | ALA | 0 | 0.051 | 0.029 | 13.835 | 1.743 | 1.743 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | THR | 0 | -0.083 | -0.048 | 10.280 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | LEU | 0 | -0.093 | -0.039 | 8.980 | 3.958 | 3.958 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | ASP | -1 | -0.828 | -0.898 | 10.378 | 31.287 | 31.287 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | GLU | -1 | -0.806 | -0.902 | 11.581 | 25.758 | 25.758 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | ASN | 0 | -0.014 | 0.001 | 14.392 | -1.245 | -1.245 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | PRO | 0 | 0.043 | 0.016 | 16.801 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | GLY | 0 | -0.006 | -0.004 | 19.077 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | VAL | 0 | -0.025 | 0.001 | 22.596 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | ARG | 1 | 0.915 | 0.971 | 24.622 | -12.997 | -12.997 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | TYR | 0 | 0.018 | 0.022 | 25.993 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | LYS | 1 | 0.793 | 0.936 | 28.400 | -9.889 | -9.889 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | SER | 0 | -0.015 | -0.021 | 30.709 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | LYS | 1 | 0.954 | 0.972 | 32.461 | -9.882 | -9.882 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | PRO | 0 | -0.057 | 0.001 | 33.547 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | LEU | 0 | 0.026 | 0.027 | 35.416 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | ASP | -1 | -0.830 | -0.898 | 35.420 | 8.572 | 8.572 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | ASN | 0 | 0.054 | 0.039 | 32.453 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | ALA | 0 | -0.007 | -0.013 | 29.168 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | SER | 0 | -0.018 | -0.022 | 29.570 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | LYS | 1 | 1.023 | 1.012 | 31.754 | -9.089 | -9.089 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | LEU | 0 | -0.024 | -0.027 | 26.017 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | ALA | 0 | -0.011 | -0.015 | 26.956 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | GLN | 0 | 0.027 | 0.017 | 27.875 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | LEU | 0 | -0.036 | -0.014 | 28.993 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | VAL | 0 | 0.011 | 0.002 | 22.837 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | GLU | -1 | -0.958 | -0.980 | 24.986 | 11.758 | 11.758 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | LYS | 1 | 0.941 | 0.976 | 26.499 | -10.151 | -10.151 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 214 | LYS | 1 | 0.929 | 0.965 | 24.927 | -11.245 | -11.245 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | LEU | 0 | -0.046 | -0.033 | 20.721 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 216 | GLU | -1 | -0.968 | -0.962 | 23.599 | 11.331 | 11.331 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | ASP | -1 | -0.967 | -0.998 | 26.329 | 10.916 | 10.916 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 218 | TYR | 0 | 0.048 | 0.014 | 18.492 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 219 | TYR | 0 | -0.026 | -0.027 | 16.781 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 220 | LYS | 1 | 0.798 | 0.907 | 22.354 | -11.155 | -11.155 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 221 | ILE | 0 | -0.010 | -0.023 | 24.711 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 222 | ASP | -1 | -0.886 | -0.918 | 18.552 | 17.846 | 17.846 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | GLU | -1 | -0.941 | -0.969 | 21.570 | 13.011 | 13.011 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | LYS | 1 | 0.736 | 0.869 | 11.362 | -26.779 | -26.779 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | GLY | 0 | -0.009 | -0.009 | 18.255 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | LEU | 0 | -0.050 | -0.014 | 12.381 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | ILE | 0 | 0.017 | 0.014 | 13.637 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | LYS | 1 | 1.001 | 0.984 | 17.242 | -13.809 | -13.809 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | GLY | 0 | -0.035 | -0.004 | 20.789 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | LYS | 1 | 0.956 | 0.964 | 19.924 | -12.290 | -12.290 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | THR | 0 | 0.033 | 0.024 | 15.105 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | GLN | 0 | -0.046 | -0.022 | 15.265 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | SER | 0 | -0.004 | -0.018 | 14.556 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | GLN | 0 | -0.021 | -0.004 | 16.642 | -0.913 | -0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 235 | LEU | 0 | -0.006 | 0.002 | 18.848 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | LEU | 0 | -0.002 | 0.006 | 20.499 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 237 | ILE | 0 | 0.001 | 0.010 | 22.760 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 238 | ILE | 0 | 0.025 | -0.007 | 24.828 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 239 | ASP | -1 | -0.764 | -0.893 | 27.574 | 10.023 | 10.023 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 240 | ARG | 1 | 0.893 | 0.920 | 26.259 | -11.152 | -11.152 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 241 | GLY | 0 | 0.029 | -0.008 | 30.680 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 242 | PHE | 0 | -0.095 | -0.060 | 26.456 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 243 | ASP | -1 | -0.768 | -0.886 | 29.064 | 10.257 | 10.257 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 244 | PRO | 0 | 0.010 | 0.009 | 30.793 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 245 | VAL | 0 | 0.032 | 0.046 | 32.191 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 246 | SER | 0 | -0.004 | -0.011 | 27.367 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 247 | THR | 0 | -0.109 | -0.057 | 28.540 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 248 | VAL | 0 | -0.002 | 0.004 | 29.863 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 249 | LEU | 0 | 0.016 | 0.019 | 30.204 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 250 | HIS | 1 | 0.819 | 0.922 | 30.005 | -8.296 | -8.296 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 251 | GLU | -1 | -0.879 | -0.949 | 24.933 | 10.682 | 10.682 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 252 | LEU | 0 | 0.054 | 0.002 | 27.501 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 253 | THR | 0 | -0.054 | -0.016 | 21.721 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 254 | PHE | 0 | 0.011 | 0.005 | 20.263 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 255 | GLN | 0 | -0.024 | -0.020 | 16.712 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 256 | ALA | 0 | -0.007 | -0.023 | 21.035 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 257 | MET | 0 | -0.005 | 0.019 | 23.536 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 258 | ALA | 0 | -0.001 | -0.014 | 23.461 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 259 | TYR | 0 | -0.068 | -0.066 | 19.846 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 260 | ASP | -1 | -0.810 | -0.886 | 25.366 | 9.243 | 9.243 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 261 | LEU | 0 | -0.030 | -0.009 | 28.451 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 262 | LEU | 0 | -0.080 | -0.042 | 27.301 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 263 | PRO | 0 | -0.003 | -0.002 | 28.915 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 264 | ILE | 0 | -0.025 | -0.009 | 23.110 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 265 | GLU | -1 | -0.960 | -0.974 | 25.059 | 9.831 | 9.831 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 266 | ASN | 0 | -0.001 | -0.018 | 23.199 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 267 | ASP | -1 | -0.816 | -0.887 | 19.054 | 14.043 | 14.043 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 268 | THR | 0 | -0.032 | -0.002 | 20.628 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 269 | TYR | 0 | -0.022 | -0.008 | 23.232 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 270 | LYS | 1 | 0.984 | 0.980 | 25.360 | -9.276 | -9.276 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 271 | TYR | 0 | -0.065 | 0.012 | 25.870 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 272 | LYS | 1 | 0.870 | 0.926 | 30.292 | -8.719 | -8.719 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 273 | THR | 0 | -0.077 | -0.025 | 30.719 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 274 | ASP | -1 | -0.887 | -1.006 | 30.443 | 8.066 | 8.066 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 275 | GLY | 0 | 0.032 | 0.053 | 33.933 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 276 | LYS | 1 | 0.851 | 0.897 | 35.148 | -7.406 | -7.406 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 277 | GLU | -1 | -0.843 | -0.938 | 32.653 | 8.050 | 8.050 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 278 | LYS | 1 | 0.906 | 0.954 | 28.040 | -9.421 | -9.421 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 279 | GLU | -1 | -0.914 | -0.968 | 25.471 | 10.121 | 10.121 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 280 | ALA | 0 | -0.046 | -0.015 | 21.761 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 281 | VAL | 0 | 0.045 | 0.014 | 17.510 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 282 | LEU | 0 | -0.063 | -0.022 | 17.712 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 283 | GLU | -1 | -0.854 | -0.922 | 13.604 | 16.463 | 16.463 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 284 | GLU | -1 | -0.839 | -0.960 | 8.180 | 23.354 | 23.354 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 285 | ASP | -1 | -0.905 | -0.941 | 9.945 | 21.182 | 21.182 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 286 | ASP | -1 | -0.847 | -0.926 | 11.485 | 13.762 | 13.762 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 287 | ASP | -1 | -0.914 | -0.961 | 10.462 | 16.562 | 16.562 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 288 | LEU | 0 | -0.087 | -0.075 | 11.785 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 289 | TRP | 0 | 0.033 | 0.015 | 14.645 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 290 | VAL | 0 | -0.029 | 0.000 | 9.520 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 291 | ARG | 1 | 0.916 | 0.960 | 12.060 | -16.227 | -16.227 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 292 | VAL | 0 | 0.030 | 0.008 | 14.578 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 293 | ARG | 1 | 0.818 | 0.951 | 10.759 | -18.739 | -18.739 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 294 | HIS | 0 | 0.082 | 0.025 | 14.302 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 295 | ARG | 1 | 0.884 | 0.972 | 16.754 | -13.774 | -13.774 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 296 | HIS | 0 | 0.079 | 0.023 | 20.599 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 297 | ILE | 0 | 0.039 | 0.018 | 24.348 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 298 | ALA | 0 | 0.005 | -0.004 | 26.298 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 299 | VAL | 0 | 0.020 | 0.013 | 22.680 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 300 | VAL | 0 | -0.049 | -0.015 | 21.601 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 301 | LEU | 0 | -0.027 | -0.016 | 23.562 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 302 | GLU | -1 | -0.959 | -0.993 | 26.448 | 9.107 | 9.107 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 303 | GLU | -1 | -0.827 | -0.922 | 20.974 | 12.365 | 12.365 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 304 | ILE | 0 | -0.077 | -0.046 | 20.555 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 305 | PRO | 0 | -0.026 | 0.029 | 23.331 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 306 | LYS | 1 | 0.902 | 0.971 | 26.716 | -8.892 | -8.892 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 307 | LEU | 0 | 0.114 | 0.013 | 28.884 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 308 | MET | 0 | -0.053 | -0.006 | 23.614 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 309 | LYS | 1 | 0.864 | 0.977 | 28.743 | -7.970 | -7.970 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 310 | GLU | -1 | -0.796 | -0.936 | 32.243 | 7.692 | 7.692 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 311 | ILE | 0 | -0.012 | 0.002 | 30.959 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 312 | SER | 0 | -0.039 | -0.025 | 28.893 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 313 | SER | 0 | 0.006 | 0.013 | 30.811 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 314 | THR | 0 | -0.147 | -0.100 | 32.795 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 315 | LYS | 1 | 1.072 | 1.055 | 35.352 | -7.838 | -7.838 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 323 | SER | 0 | 0.018 | 0.004 | 41.711 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 324 | LEU | 0 | -0.003 | -0.023 | 36.901 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 325 | SER | 0 | 0.080 | 0.054 | 36.873 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 326 | ALA | 0 | 0.014 | 0.009 | 32.262 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 327 | LEU | 0 | 0.051 | 0.015 | 33.638 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 328 | THR | 0 | 0.048 | 0.014 | 33.985 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 329 | GLN | 0 | 0.035 | 0.019 | 28.808 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 330 | LEU | 0 | 0.019 | 0.007 | 29.521 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 331 | MET | 0 | -0.043 | -0.010 | 31.211 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 332 | LYS | 1 | 0.923 | 0.946 | 28.263 | -9.363 | -9.363 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 333 | LYS | 1 | 0.993 | 0.989 | 24.873 | -10.073 | -10.073 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 334 | MET | 0 | -0.001 | 0.001 | 25.906 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 335 | PRO | 0 | -0.069 | -0.035 | 27.656 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 336 | HIS | 0 | 0.059 | 0.039 | 21.677 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 337 | PHE | 0 | -0.012 | 0.002 | 22.671 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 338 | ARG | 1 | 0.982 | 0.991 | 24.151 | -9.272 | -9.272 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 339 | LYS | 1 | 0.929 | 0.952 | 20.178 | -11.394 | -11.394 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 340 | GLN | 0 | 0.038 | 0.016 | 18.580 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 341 | ILE | 0 | 0.038 | 0.023 | 21.326 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 342 | SER | 0 | -0.049 | -0.016 | 24.033 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 343 | LYS | 1 | 0.870 | 0.946 | 15.437 | -14.976 | -14.976 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 344 | GLN | 0 | -0.018 | -0.021 | 21.685 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 345 | VAL | 0 | -0.018 | -0.004 | 22.736 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 346 | VAL | 0 | 0.079 | 0.054 | 21.718 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 347 | HIS | 0 | -0.007 | 0.010 | 19.331 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 348 | LEU | 0 | -0.063 | -0.034 | 22.644 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 349 | ASN | 0 | 0.019 | 0.000 | 26.009 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 350 | LEU | 0 | 0.056 | 0.054 | 22.432 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 351 | ALA | 0 | 0.015 | -0.010 | 25.083 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 352 | GLU | -1 | -0.956 | -0.971 | 26.813 | 8.167 | 8.167 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 353 | ASP | -1 | -0.814 | -0.895 | 29.771 | 8.674 | 8.674 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 354 | CYS | 0 | -0.055 | -0.016 | 27.687 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 355 | MET | 0 | 0.016 | 0.009 | 30.025 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 356 | ASN | 0 | 0.006 | -0.006 | 31.885 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 357 | LYS | 1 | 0.936 | 0.949 | 32.599 | -8.733 | -8.733 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 358 | PHE | 0 | 0.060 | 0.033 | 32.448 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 359 | LYS | 1 | 0.899 | 0.949 | 34.539 | -7.895 | -7.895 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 360 | LEU | 0 | -0.034 | -0.001 | 37.474 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 361 | ASN | 0 | -0.055 | -0.043 | 38.221 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 362 | ILE | 0 | 0.080 | 0.064 | 32.825 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 363 | GLU | -1 | -0.860 | -0.937 | 35.628 | 7.681 | 7.681 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 364 | LYS | 1 | 0.765 | 0.864 | 36.585 | -7.285 | -7.285 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 365 | LEU | 0 | -0.002 | 0.012 | 36.595 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 366 | CYS | 0 | 0.023 | 0.005 | 33.640 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 367 | LYS | 1 | 0.894 | 0.967 | 36.023 | -7.463 | -7.463 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 368 | THR | 0 | 0.048 | 0.010 | 38.689 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 369 | GLU | -1 | -0.845 | -0.916 | 35.016 | 8.333 | 8.333 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 370 | GLN | 0 | -0.002 | 0.000 | 31.901 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 371 | ASP | -1 | -0.805 | -0.919 | 35.900 | 7.334 | 7.334 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 372 | LEU | 0 | -0.135 | -0.047 | 38.924 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 373 | ALA | 0 | -0.050 | -0.037 | 34.591 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 374 | LEU | 0 | -0.010 | 0.003 | 33.397 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 375 | GLY | 0 | -0.049 | -0.015 | 37.017 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 376 | THR | 0 | -0.086 | -0.051 | 39.465 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 377 | ASP | -1 | -0.663 | -0.815 | 35.674 | 8.509 | 8.509 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 378 | ALA | 0 | -0.018 | -0.033 | 38.266 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 379 | GLU | -1 | -0.967 | -0.966 | 39.864 | 7.015 | 7.015 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 380 | GLY | 0 | 0.012 | 0.010 | 41.643 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 381 | GLN | 0 | 0.094 | 0.034 | 42.633 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 382 | ARG | 1 | 0.807 | 0.910 | 43.717 | -6.726 | -6.726 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 383 | VAL | 0 | 0.067 | 0.036 | 43.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 384 | LYS | 1 | 0.857 | 0.920 | 46.812 | -6.086 | -6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 385 | ASP | -1 | -0.875 | -0.938 | 48.070 | 6.032 | 6.032 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 386 | SER | 0 | 0.067 | 0.026 | 44.702 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 387 | MET | 0 | -0.036 | -0.015 | 46.192 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 388 | LEU | 0 | -0.001 | -0.014 | 48.458 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 389 | VAL | 0 | 0.020 | 0.015 | 42.898 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 390 | LEU | 0 | 0.009 | 0.009 | 43.565 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 391 | LEU | 0 | -0.044 | -0.010 | 45.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 392 | PRO | 0 | 0.008 | 0.001 | 44.728 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 393 | VAL | 0 | -0.022 | 0.006 | 41.391 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 394 | LEU | 0 | -0.034 | -0.030 | 44.533 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 395 | LEU | 0 | 0.045 | 0.019 | 47.600 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 396 | ASN | 0 | -0.035 | 0.002 | 42.279 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 397 | LYS | 1 | 0.875 | 0.898 | 44.386 | -6.452 | -6.452 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 398 | ASN | 0 | 0.009 | -0.004 | 43.373 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 399 | HIS | 0 | 0.027 | 0.030 | 40.856 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 400 | ASP | -1 | -0.852 | -0.901 | 39.636 | 7.170 | 7.170 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 401 | ASN | 0 | -0.034 | -0.039 | 41.521 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 402 | CYS | 0 | 0.021 | 0.042 | 36.436 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 403 | ASP | -1 | -0.836 | -0.948 | 36.998 | 7.943 | 7.943 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 404 | LYS | 1 | 0.875 | 0.954 | 38.736 | -6.628 | -6.628 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 405 | ILE | 0 | 0.065 | 0.035 | 39.616 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 406 | ARG | 1 | 0.773 | 0.875 | 31.600 | -8.849 | -8.849 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 407 | ALA | 0 | 0.058 | 0.024 | 38.013 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 408 | VAL | 0 | 0.021 | 0.001 | 40.018 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 409 | LEU | 0 | -0.008 | -0.001 | 37.315 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 410 | LEU | 0 | 0.001 | 0.009 | 34.921 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 411 | TYR | 0 | 0.015 | 0.011 | 38.842 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 412 | ILE | 0 | -0.004 | -0.019 | 42.203 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 413 | PHE | 0 | 0.034 | 0.006 | 36.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 414 | GLY | 0 | -0.016 | -0.001 | 39.951 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 415 | ILE | 0 | -0.098 | -0.040 | 41.103 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 416 | ASN | 0 | -0.057 | -0.017 | 41.750 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 417 | GLY | 0 | 0.017 | 0.002 | 43.483 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 418 | THR | 0 | 0.051 | 0.035 | 46.143 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 419 | THR | 0 | -0.030 | -0.021 | 48.406 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 420 | GLU | -1 | -0.898 | -0.973 | 51.004 | 5.898 | 5.898 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 421 | GLU | -1 | -0.894 | -0.942 | 52.909 | 5.381 | 5.381 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 422 | ASN | 0 | -0.044 | -0.040 | 51.203 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 423 | LEU | 0 | 0.008 | 0.007 | 46.776 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 424 | ASP | -1 | -0.831 | -0.923 | 50.342 | 5.806 | 5.806 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 425 | ARG | 1 | 0.917 | 0.954 | 52.708 | -5.461 | -5.461 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 426 | LEU | 0 | -0.019 | 0.002 | 47.442 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 427 | ILE | 0 | -0.053 | -0.029 | 47.958 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 428 | HIS | 0 | 0.016 | 0.030 | 50.015 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 429 | ASN | 0 | -0.116 | -0.062 | 53.136 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 430 | VAL | 0 | 0.002 | -0.007 | 47.719 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 431 | LYS | 1 | 0.764 | 0.875 | 48.648 | -5.779 | -5.779 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 432 | ILE | 0 | -0.013 | -0.015 | 44.956 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 433 | GLU | -1 | -0.784 | -0.859 | 47.539 | 5.849 | 5.849 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 434 | ASP | -1 | -0.880 | -0.929 | 47.195 | 6.470 | 6.470 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 435 | ASP | -1 | -0.936 | -1.004 | 42.703 | 7.175 | 7.175 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 436 | SER | 0 | 0.065 | 0.027 | 43.702 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 437 | ASP | -1 | -0.883 | -0.949 | 43.667 | 6.880 | 6.880 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 438 | MET | 0 | -0.073 | -0.017 | 38.972 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 439 | ILE | 0 | 0.011 | 0.006 | 39.903 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 440 | ARG | 1 | 0.975 | 0.997 | 42.347 | -6.702 | -6.702 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 441 | ASN | 0 | 0.010 | -0.027 | 40.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 442 | TRP | 0 | 0.067 | 0.052 | 33.556 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 443 | SER | 0 | -0.044 | -0.014 | 39.161 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 444 | HIS | 0 | -0.005 | -0.002 | 39.943 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | A | 445 | LEU | 0 | -0.004 | 0.003 | 34.004 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 446 | GLY | 0 | -0.036 | -0.032 | 36.317 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 447 | VAL | 0 | -0.048 | -0.016 | 36.491 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 448 | PRO | 0 | -0.037 | -0.016 | 39.463 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 449 | ILE | 0 | -0.005 | 0.001 | 42.208 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 450 | VAL | 0 | 0.028 | 0.006 | 44.834 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 451 | PRO | 0 | -0.010 | -0.005 | 46.574 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 452 | PRO | 0 | 0.022 | 0.021 | 47.125 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 453 | SER | 0 | -0.050 | -0.019 | 46.139 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 454 | GLN | 0 | 0.080 | 0.042 | 40.556 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 455 | GLN | 0 | -0.052 | -0.042 | 37.522 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | A | 456 | ALA | 0 | -0.010 | -0.011 | 41.745 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 457 | LYS | 1 | 0.865 | 0.948 | 37.955 | -7.893 | -7.893 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 458 | PRO | 0 | 0.014 | 0.003 | 34.556 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 459 | LEU | 0 | 0.000 | 0.001 | 35.111 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 460 | ARG | 1 | 0.782 | 0.905 | 28.894 | -9.949 | -9.949 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 461 | LYS | 1 | 0.861 | 0.954 | 25.885 | -11.990 | -11.990 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 462 | ASP | -1 | -0.868 | -0.926 | 31.452 | 8.791 | 8.791 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 463 | ARG | 1 | 0.799 | 0.906 | 31.205 | -8.951 | -8.951 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 464 | SER | 0 | 0.075 | 0.016 | 30.348 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | A | 465 | ALA | 0 | -0.035 | -0.007 | 29.495 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | A | 466 | GLU | -1 | -0.964 | -0.973 | 29.095 | 9.533 | 9.533 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | A | 467 | GLU | -1 | -0.890 | -0.970 | 28.664 | 10.488 | 10.488 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | A | 468 | THR | 0 | 0.052 | 0.031 | 29.003 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | A | 469 | PHE | 0 | -0.046 | -0.030 | 27.051 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | A | 470 | GLN | 0 | -0.042 | -0.029 | 32.401 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | A | 471 | LEU | 0 | -0.050 | -0.030 | 32.259 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | A | 472 | SER | 0 | -0.015 | -0.013 | 27.878 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | A | 473 | ARG | 1 | 0.826 | 0.941 | 28.872 | -8.106 | -8.106 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | A | 474 | TRP | 0 | -0.011 | -0.012 | 29.323 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | A | 475 | THR | 0 | 0.012 | 0.009 | 25.575 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | A | 476 | PRO | 0 | 0.049 | 0.020 | 24.277 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | A | 477 | PHE | 0 | 0.013 | -0.018 | 26.678 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | A | 478 | ILE | 0 | 0.022 | 0.007 | 21.508 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | A | 479 | LYS | 1 | 0.953 | 0.989 | 21.373 | -12.854 | -12.854 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | A | 480 | ASP | -1 | -0.778 | -0.915 | 23.595 | 11.218 | 11.218 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | A | 481 | ILE | 0 | -0.018 | -0.009 | 24.197 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | A | 482 | MET | 0 | -0.094 | -0.039 | 19.100 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | A | 483 | GLU | -1 | -0.877 | -0.948 | 21.328 | 13.405 | 13.405 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | A | 484 | ASP | -1 | -0.884 | -0.926 | 22.542 | 11.128 | 11.128 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | A | 485 | ALA | 0 | -0.041 | -0.015 | 21.384 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | A | 486 | ILE | 0 | -0.042 | -0.023 | 17.295 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | A | 487 | ASP | -1 | -0.936 | -0.957 | 20.702 | 13.231 | 13.231 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | A | 488 | ASN | 0 | -0.103 | -0.062 | 23.612 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | A | 489 | ARG | 1 | 0.856 | 0.916 | 25.207 | -11.194 | -11.194 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | A | 490 | LEU | 0 | 0.083 | 0.059 | 25.906 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | A | 491 | ASP | -1 | -0.845 | -0.909 | 29.175 | 9.056 | 9.056 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | A | 492 | SER | 0 | 0.019 | -0.006 | 31.392 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | A | 493 | LYS | 1 | 0.810 | 0.885 | 32.550 | -8.732 | -8.732 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | A | 494 | GLU | -1 | -0.885 | -0.941 | 33.175 | 9.022 | 9.022 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | A | 495 | TRP | 0 | -0.010 | -0.019 | 26.285 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | A | 496 | PRO | 0 | -0.003 | 0.012 | 29.878 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | A | 497 | TYR | 0 | 0.028 | 0.013 | 25.288 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | A | 518 | ARG | 1 | 0.924 | 0.950 | 21.953 | -13.634 | -13.634 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | A | 519 | THR | 0 | 0.013 | 0.002 | 28.806 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | A | 520 | ASN | 0 | -0.015 | -0.003 | 26.325 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | A | 521 | TYR | 0 | -0.063 | -0.060 | 24.759 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | A | 522 | LEU | 0 | -0.076 | -0.031 | 21.553 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | A | 523 | GLU | -1 | -0.775 | -0.879 | 20.420 | 13.800 | 13.800 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | A | 524 | LEU | 0 | -0.055 | 0.001 | 16.340 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | A | 525 | ASP | -1 | -0.823 | -0.946 | 13.660 | 20.903 | 20.903 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | A | 526 | ARG | 1 | 0.830 | 0.989 | 8.988 | -26.496 | -26.496 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | A | 527 | LYS | 1 | 0.885 | 0.911 | 1.775 | -110.695 | -113.265 | 11.413 | -5.061 | -3.782 | 0.071 |
495 | A | 528 | ASN | 0 | -0.035 | -0.037 | 7.256 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | A | 529 | GLY | 0 | 0.027 | 0.022 | 7.772 | 2.755 | 2.755 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | A | 530 | SER | 0 | -0.003 | 0.005 | 10.455 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | A | 531 | ARG | 1 | 0.913 | 0.964 | 6.097 | -37.487 | -37.487 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | A | 532 | LEU | 0 | 0.022 | 0.021 | 13.010 | -1.556 | -1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | A | 533 | ILE | 0 | -0.001 | 0.007 | 13.231 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | A | 534 | ILE | 0 | 0.038 | 0.004 | 16.731 | -1.166 | -1.166 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | A | 535 | PHE | 0 | 0.011 | -0.010 | 19.270 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | A | 536 | VAL | 0 | 0.024 | 0.015 | 21.819 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | A | 537 | ILE | 0 | -0.009 | -0.007 | 24.990 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | A | 538 | GLY | 0 | 0.046 | 0.008 | 27.632 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | A | 539 | GLY | 0 | 0.024 | 0.006 | 25.168 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | A | 540 | ILE | 0 | -0.010 | -0.002 | 19.470 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | A | 541 | THR | 0 | 0.038 | 0.025 | 23.478 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | A | 542 | TYR | 0 | 0.099 | 0.027 | 19.495 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | A | 543 | SER | 0 | -0.022 | -0.011 | 20.403 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | A | 544 | GLU | -1 | -0.766 | -0.872 | 21.967 | 12.242 | 12.242 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | A | 545 | MET | 0 | 0.013 | -0.001 | 16.904 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | A | 546 | ARG | 1 | 0.922 | 0.970 | 16.711 | -11.522 | -11.522 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | A | 547 | CYS | 0 | -0.071 | -0.001 | 17.363 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | A | 548 | ALA | 0 | 0.046 | 0.028 | 15.133 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | A | 549 | TYR | 0 | 0.023 | 0.005 | 10.419 | 1.431 | 1.431 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | A | 550 | GLU | -1 | -0.915 | -0.974 | 14.249 | 14.073 | 14.073 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | A | 551 | VAL | 0 | 0.025 | 0.021 | 16.983 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | A | 552 | SER | 0 | 0.024 | 0.015 | 11.947 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | A | 553 | GLN | 0 | -0.077 | -0.035 | 11.492 | 2.252 | 2.252 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | A | 554 | ALA | 0 | -0.026 | -0.012 | 13.668 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | A | 555 | HIS | 0 | 0.017 | 0.030 | 15.240 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | A | 556 | LYS | 1 | 0.827 | 0.888 | 9.529 | -21.285 | -21.285 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | A | 557 | SER | 0 | -0.065 | -0.026 | 10.940 | 2.044 | 2.044 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | A | 558 | CYS | 0 | 0.007 | -0.004 | 11.995 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | A | 559 | GLU | -1 | -0.940 | -0.953 | 6.554 | 40.890 | 40.890 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | A | 560 | VAL | 0 | 0.013 | -0.013 | 11.462 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | A | 561 | ILE | 0 | -0.049 | -0.030 | 10.118 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | A | 562 | ILE | 0 | 0.015 | 0.035 | 14.548 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | A | 563 | GLY | 0 | 0.063 | -0.005 | 16.773 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | A | 564 | SER | 0 | -0.039 | 0.004 | 19.155 | -0.860 | -0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | A | 565 | THR | 0 | 0.017 | -0.013 | 21.709 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | A | 566 | HIS | 0 | 0.018 | 0.025 | 23.252 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | A | 567 | ILE | 0 | 0.021 | 0.011 | 18.715 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | A | 568 | LEU | 0 | -0.064 | -0.021 | 23.038 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | A | 569 | THR | 0 | -0.016 | -0.018 | 25.512 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | A | 570 | PRO | 0 | 0.026 | 0.023 | 27.959 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | A | 571 | ARG | 1 | 0.983 | 0.969 | 31.268 | -8.519 | -8.519 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | A | 572 | LYS | 1 | 1.017 | 1.009 | 26.897 | -10.561 | -10.561 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | A | 573 | LEU | 0 | 0.024 | 0.031 | 30.674 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | A | 574 | LEU | 0 | 0.013 | -0.015 | 32.247 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
542 | A | 575 | ASP | -1 | -0.898 | -0.960 | 34.939 | 8.060 | 8.060 | 0.000 | 0.000 | 0.000 | 0.000 |
543 | A | 576 | ASP | -1 | -0.941 | -0.980 | 31.768 | 9.284 | 9.284 | 0.000 | 0.000 | 0.000 | 0.000 |
544 | A | 577 | ILE | 0 | -0.082 | -0.035 | 35.133 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
545 | A | 578 | LYS | 1 | 0.904 | 0.986 | 36.893 | -7.490 | -7.490 | 0.000 | 0.000 | 0.000 | 0.000 |
546 | A | 579 | MET | 0 | -0.062 | -0.052 | 39.055 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
547 | A | 580 | LEU | 0 | 0.012 | -0.003 | 36.773 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
548 | A | 581 | ASN | 0 | -0.109 | -0.064 | 40.688 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
549 | A | 582 | LYS | 1 | 0.878 | 0.944 | 43.397 | -7.322 | -7.322 | 0.000 | 0.000 | 0.000 | 0.000 |
550 | A | 583 | SER | 0 | 0.004 | 0.001 | 43.224 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
551 | A | 584 | LYS | 1 | 0.956 | 0.988 | 36.931 | -8.466 | -8.466 | 0.000 | 0.000 | 0.000 | 0.000 |
552 | A | 585 | ASP | -1 | -0.975 | -0.971 | 43.028 | 7.111 | 7.111 | 0.000 | 0.000 | 0.000 | 0.000 |