FMODB ID: 17LQZ
Calculation Name: 4E54-B-Xray372
Preferred Name: CRL4(CRBN) E3 ubiquitin ligase
Target Type: PROTEIN COMPLEX
Ligand Name: 1',2'-dideoxyribofuranose-5'-phosphate
ligand 3-letter code: 3DR
PDB ID: 4E54
Chain ID: B
ChEMBL ID: CHEMBL3833061
UniProt ID: Q16531
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 402 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6957829.6887 |
---|---|
FMO2-HF: Nuclear repulsion | 6798636.498292 |
FMO2-HF: Total energy | -159193.190408 |
FMO2-MP2: Total energy | -159654.829073 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:20:ARG)
Summations of interaction energy for
fragment #1(B:20:ARG)
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. |
240.571 | 245.677 | 6.621 | -3.019 | -8.708 | -0.006 |
Interaction energy analysis for fragmet #1(B:20:ARG)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 22 | LYS | 1 | 0.968 | 0.983 | 2.407 | 29.878 | 34.786 | 1.093 | -2.223 | -3.778 | -0.010 |
4 | B | 23 | ARG | 1 | 0.984 | 1.017 | 2.058 | 36.369 | 35.997 | 5.519 | -0.622 | -4.526 | 0.003 |
5 | B | 24 | SER | 0 | 0.034 | 0.034 | 4.305 | 0.643 | 1.021 | 0.009 | -0.146 | -0.240 | 0.001 |
6 | B | 25 | ARG | 1 | 0.912 | 0.957 | 6.171 | 21.692 | 21.692 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 26 | SER | 0 | 0.006 | -0.003 | 7.158 | 1.146 | 1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 27 | PRO | 0 | -0.003 | -0.012 | 7.725 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 28 | LEU | 0 | -0.042 | 0.041 | 10.726 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 29 | GLU | -1 | -0.722 | -0.787 | 12.588 | -13.745 | -13.745 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 30 | LEU | 0 | -1.680 | -0.004 | 12.920 | 1.660 | 1.660 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 31 | GLH | 0 | 1.654 | -0.094 | 14.768 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 32 | PRO | 0 | 0.047 | 0.002 | 18.699 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 33 | GLH | 0 | 0.117 | 0.033 | 15.604 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 34 | ALA | 0 | 0.019 | 0.013 | 15.273 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 35 | LYS | 1 | 0.913 | 1.042 | 13.910 | 14.679 | 14.679 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 36 | LYS | 1 | 0.791 | 0.898 | 6.752 | 23.321 | 23.321 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 37 | LEU | 0 | 0.027 | -0.019 | 11.276 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 38 | CYS | 0 | 0.049 | 0.018 | 10.068 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 39 | ALA | 0 | 0.049 | 0.051 | 8.027 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 40 | LYS | 1 | 0.840 | 0.907 | 4.028 | 31.258 | 31.450 | 0.000 | -0.028 | -0.164 | 0.000 |
22 | B | 41 | GLY | 0 | 0.047 | 0.032 | 7.021 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 42 | SER | 0 | -0.016 | -0.022 | 10.028 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 43 | GLY | 0 | 0.088 | -0.029 | 8.307 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 44 | PRO | 0 | -0.055 | 0.003 | 9.100 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 45 | SER | 0 | 0.242 | 0.087 | 11.816 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 46 | ARG | 1 | 0.649 | 0.866 | 9.543 | 24.215 | 24.215 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 47 | ARG | 1 | 0.818 | 1.173 | 6.487 | 28.204 | 28.204 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 48 | CYS | 0 | 0.031 | -0.205 | 7.729 | -1.605 | -1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 49 | ASP | -1 | -0.735 | -0.942 | 10.435 | -24.923 | -24.923 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 50 | SER | 0 | -0.015 | -0.009 | 12.522 | 1.102 | 1.102 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 51 | ASP | -1 | -0.833 | -0.895 | 14.158 | -17.973 | -17.973 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 52 | CYS | 0 | -0.160 | 0.040 | 10.485 | -1.477 | -1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 53 | LEU | 0 | -0.132 | 0.195 | 7.778 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 54 | TRP | 0 | 1.312 | 0.827 | 5.835 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 55 | VAL | 0 | -0.992 | -1.017 | 5.191 | 1.031 | 1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 56 | GLY | 0 | -0.122 | -0.185 | 6.008 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 57 | LEU | 0 | 0.091 | 0.202 | 9.034 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 58 | ALA | 0 | -0.095 | -0.077 | 6.584 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 59 | GLY | 0 | 0.050 | -0.034 | 8.630 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 60 | PRO | 0 | 0.120 | -0.054 | 11.422 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 61 | GLN | 0 | 0.066 | -0.023 | 9.073 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 62 | ILE | 0 | 0.063 | 0.102 | 10.196 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 63 | LEU | 0 | 0.199 | 0.133 | 12.638 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 64 | PRO | 0 | -0.145 | -0.042 | 15.850 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 65 | PRO | 0 | -0.393 | -0.154 | 12.466 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 66 | CYS | 0 | 0.027 | 0.013 | 14.812 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 67 | ARG | 1 | 0.819 | 0.902 | 16.291 | 14.487 | 14.487 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 68 | SER | 0 | 0.022 | -0.006 | 20.286 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 69 | ILE | 0 | 0.098 | 0.045 | 20.231 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 70 | VAL | 0 | 0.023 | 0.017 | 23.524 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 71 | ARG | 1 | 0.935 | 0.973 | 23.746 | 10.441 | 10.441 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 72 | THR | 0 | -0.009 | -0.016 | 20.656 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 73 | LEU | 0 | 0.044 | 0.017 | 23.920 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 74 | HIS | 0 | 0.034 | 0.012 | 27.008 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 75 | GLN | 0 | 0.026 | -0.001 | 24.458 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 76 | HIS | 0 | 0.031 | 0.027 | 26.211 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 77 | LYS | 1 | 0.963 | 0.987 | 27.316 | 8.389 | 8.389 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 78 | LEU | 0 | -0.012 | 0.008 | 29.186 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 79 | GLY | 0 | -0.007 | 0.001 | 28.741 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 80 | ARG | 1 | 0.893 | 0.952 | 25.062 | 10.138 | 10.138 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 81 | ALA | 0 | -0.021 | -0.012 | 22.300 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 82 | SER | 0 | -0.012 | 0.003 | 20.537 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 83 | TRP | 0 | 0.121 | 0.035 | 22.127 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 84 | PRO | 0 | 0.011 | -0.011 | 17.988 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 85 | SER | 0 | -0.072 | -0.009 | 18.128 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 86 | VAL | 0 | -0.011 | 0.008 | 19.116 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 87 | GLN | 0 | 0.028 | 0.016 | 20.496 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 88 | GLN | 0 | 0.030 | 0.017 | 13.285 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 89 | GLY | 0 | -0.049 | -0.036 | 17.660 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 90 | LEU | 0 | -0.017 | -0.006 | 18.785 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 91 | GLN | 0 | 0.069 | 0.031 | 14.723 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 92 | GLN | 0 | -0.042 | -0.020 | 15.034 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 93 | SER | 0 | -0.071 | -0.050 | 18.358 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 94 | PHE | 0 | 0.000 | 0.021 | 20.943 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 95 | LEU | 0 | 0.039 | 0.000 | 15.838 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 96 | HIS | 0 | -0.041 | -0.006 | 20.064 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 97 | THR | 0 | -0.002 | -0.050 | 22.242 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 98 | LEU | 0 | -0.020 | -0.007 | 20.608 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 99 | ASP | -1 | -0.900 | -0.936 | 21.619 | -11.732 | -11.732 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 100 | SER | 0 | -0.092 | -0.076 | 23.332 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 101 | TYR | 0 | -0.132 | -0.119 | 26.143 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 102 | ARG | 1 | 0.882 | 0.950 | 27.562 | 9.216 | 9.216 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 103 | ILE | 0 | -0.040 | 0.005 | 28.792 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 104 | LEU | 0 | 0.067 | 0.038 | 32.082 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 105 | GLN | 0 | -0.003 | 0.002 | 34.253 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 106 | LYS | 1 | 0.835 | 0.916 | 36.824 | 7.208 | 7.208 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 107 | ALA | 0 | 0.055 | 0.020 | 37.498 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 108 | ALA | 0 | -0.043 | -0.011 | 39.617 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 109 | PRO | 0 | 0.019 | 0.010 | 41.092 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 110 | PHE | 0 | -0.015 | -0.018 | 40.425 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 111 | ASP | -1 | -0.830 | -0.899 | 44.379 | -6.338 | -6.338 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 112 | ARG | 1 | 0.765 | 0.905 | 43.613 | 6.427 | 6.427 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 113 | ARG | 1 | 0.927 | 0.942 | 37.995 | 7.816 | 7.816 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 114 | ALA | 0 | 0.036 | 0.031 | 36.268 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 115 | THR | 0 | -0.052 | -0.033 | 36.499 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 116 | SER | 0 | -0.039 | -0.022 | 35.437 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 117 | LEU | 0 | 0.045 | 0.021 | 30.879 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 118 | ALA | 0 | -0.011 | 0.002 | 35.100 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 119 | TRP | 0 | 0.014 | 0.002 | 31.225 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 120 | HIS | 0 | -0.010 | 0.005 | 35.424 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 121 | PRO | 0 | 0.015 | -0.005 | 36.023 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 122 | THR | 0 | -0.023 | -0.005 | 36.285 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 123 | HIS | 0 | 0.021 | 0.043 | 37.785 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 124 | PRO | 0 | 0.063 | 0.016 | 35.553 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 125 | SER | 0 | -0.051 | -0.039 | 36.236 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 126 | THR | 0 | -0.015 | -0.021 | 38.815 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 127 | VAL | 0 | -0.012 | -0.003 | 35.476 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 128 | ALA | 0 | 0.013 | -0.006 | 38.366 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 129 | VAL | 0 | -0.019 | -0.007 | 37.233 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 130 | GLY | 0 | 0.007 | -0.011 | 38.914 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 131 | SER | 0 | 0.064 | 0.035 | 39.897 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 132 | LYS | 1 | 0.919 | 0.909 | 41.324 | 7.212 | 7.212 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 133 | GLY | 0 | -0.030 | -0.032 | 42.790 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 134 | GLY | 0 | 0.067 | 0.071 | 45.138 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 135 | ASP | -1 | -0.831 | -0.905 | 45.720 | -6.285 | -6.285 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 136 | ILE | 0 | -0.031 | -0.025 | 42.960 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 137 | MET | 0 | -0.020 | -0.001 | 41.867 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 138 | LEU | 0 | 0.011 | 0.008 | 42.709 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 139 | TRP | 0 | -0.007 | -0.014 | 38.308 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 140 | ASN | 0 | 0.113 | 0.052 | 41.289 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 141 | PHE | 0 | 0.015 | -0.014 | 36.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 142 | GLY | 0 | -0.013 | -0.010 | 41.857 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 143 | ILE | 0 | 0.003 | 0.026 | 43.932 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 144 | LYS | 1 | 0.829 | 0.911 | 44.844 | 6.540 | 6.540 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 145 | ASP | -1 | -0.875 | -0.938 | 47.484 | -5.829 | -5.829 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 146 | LYS | 1 | 0.953 | 0.962 | 48.823 | 5.990 | 5.990 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 147 | PRO | 0 | 0.006 | 0.007 | 45.561 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 148 | THR | 0 | 0.020 | 0.031 | 47.782 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 149 | PHE | 0 | -0.012 | -0.021 | 46.307 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 150 | ILE | 0 | 0.018 | 0.020 | 48.031 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 151 | LYS | 1 | 0.959 | 0.977 | 49.059 | 5.696 | 5.696 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 152 | GLY | 0 | 0.040 | 0.040 | 49.914 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 153 | ILE | 0 | -0.047 | -0.032 | 50.881 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 154 | GLY | 0 | 0.018 | 0.012 | 48.947 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 155 | ALA | 0 | -0.003 | -0.027 | 49.042 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 156 | GLY | 0 | 0.025 | -0.007 | 47.874 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 157 | GLY | 0 | 0.053 | 0.001 | 47.692 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 158 | SER | 0 | -0.077 | -0.023 | 41.457 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 159 | ILE | 0 | -0.002 | -0.001 | 40.752 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 160 | THR | 0 | -0.080 | -0.039 | 37.947 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 161 | GLY | 0 | 0.040 | 0.013 | 36.662 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 162 | LEU | 0 | -0.037 | -0.017 | 36.938 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 163 | LYS | 1 | 0.920 | 0.974 | 33.330 | 8.544 | 8.544 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 164 | PHE | 0 | 0.043 | 0.019 | 38.382 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 165 | ASN | 0 | -0.007 | -0.007 | 40.497 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 166 | PRO | 0 | -0.043 | -0.034 | 39.562 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 167 | LEU | 0 | -0.016 | 0.007 | 41.791 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 168 | ASN | 0 | 0.051 | 0.022 | 45.374 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 169 | THR | 0 | -0.006 | -0.009 | 42.488 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 170 | ASN | 0 | 0.025 | 0.002 | 44.995 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 171 | GLN | 0 | 0.014 | 0.033 | 46.740 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 172 | PHE | 0 | 0.010 | -0.001 | 42.862 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 173 | TYR | 0 | -0.017 | -0.092 | 41.612 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 174 | ALA | 0 | 0.020 | -0.003 | 41.570 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 175 | SER | 0 | -0.002 | 0.009 | 40.737 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 176 | SER | 0 | 0.030 | 0.018 | 42.533 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 177 | MET | 0 | -0.088 | -0.032 | 42.560 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 178 | GLU | -1 | -0.938 | -0.970 | 45.547 | -6.258 | -6.258 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 179 | GLY | 0 | -0.004 | 0.012 | 47.718 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 180 | THR | 0 | -0.015 | -0.007 | 47.776 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 181 | THR | 0 | 0.033 | 0.016 | 43.165 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 182 | ARG | 1 | 0.852 | 0.925 | 45.967 | 6.570 | 6.570 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 183 | LEU | 0 | 0.024 | 0.028 | 46.016 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 184 | GLN | 0 | 0.045 | -0.016 | 47.849 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 185 | ASP | -1 | -0.769 | -0.909 | 48.480 | -5.998 | -5.998 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 186 | PHE | 0 | 0.027 | 0.022 | 43.048 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 187 | LYS | 1 | 0.919 | 0.967 | 49.157 | 5.499 | 5.499 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 188 | GLY | 0 | -0.028 | -0.016 | 51.309 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 189 | ASN | 0 | -0.020 | -0.007 | 52.239 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 190 | ILE | 0 | -0.041 | -0.052 | 50.916 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 191 | LEU | 0 | -0.039 | 0.054 | 50.410 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 192 | ARG | 1 | 0.965 | 0.971 | 52.109 | 5.920 | 5.920 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 193 | VAL | 0 | 0.001 | 0.000 | 50.571 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 194 | PHE | 0 | -0.072 | -0.030 | 47.426 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 195 | ALA | 0 | 0.045 | 0.040 | 46.428 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 196 | SER | 0 | -0.017 | -0.015 | 48.434 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 197 | SER | 0 | 0.005 | -0.002 | 49.847 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 198 | ASP | -1 | -0.892 | -0.938 | 51.550 | -5.849 | -5.849 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 199 | THR | 0 | -0.028 | -0.016 | 51.705 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 200 | ILE | 0 | -0.014 | -0.013 | 50.433 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 201 | ASN | 0 | -0.019 | -0.018 | 49.755 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 202 | ILE | 0 | 0.000 | -0.016 | 45.139 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 203 | TRP | 0 | -0.019 | 0.008 | 41.960 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 204 | PHE | 0 | 0.059 | 0.015 | 42.380 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 205 | CYM | -1 | -0.986 | -0.974 | 37.840 | -8.314 | -8.314 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 206 | SER | 0 | -0.034 | -0.004 | 35.427 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 207 | LEU | 0 | -0.024 | -0.032 | 36.347 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 208 | ASP | -1 | -0.888 | -0.936 | 33.642 | -9.066 | -9.066 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 209 | VAL | 0 | 0.034 | 0.001 | 37.040 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 210 | SER | 0 | 0.013 | 0.039 | 35.989 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 211 | ALA | 0 | 0.000 | -0.018 | 37.520 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 212 | SER | 0 | 0.025 | 0.014 | 37.370 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 213 | SER | 0 | 0.016 | 0.001 | 38.544 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 214 | ARG | 1 | 0.926 | 0.954 | 40.474 | 7.047 | 7.047 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 215 | MET | 0 | -0.002 | 0.024 | 39.902 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 216 | VAL | 0 | 0.025 | 0.008 | 40.715 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 217 | VAL | 0 | -0.012 | -0.008 | 36.943 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 218 | THR | 0 | -0.009 | -0.011 | 39.147 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 219 | GLY | 0 | 0.044 | 0.025 | 38.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 220 | ASP | -1 | -0.778 | -0.870 | 39.716 | -7.116 | -7.116 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 221 | ASN | 0 | 0.012 | -0.088 | 39.623 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 222 | VAL | 0 | 0.053 | 0.017 | 40.244 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 223 | GLY | 0 | -0.008 | -0.006 | 38.250 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 224 | ASN | 0 | -0.082 | -0.031 | 38.503 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 225 | VAL | 0 | 0.013 | 0.008 | 37.520 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 226 | ILE | 0 | -0.004 | -0.002 | 40.662 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 227 | LEU | 0 | -0.004 | -0.024 | 39.032 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 228 | LEU | 0 | 0.002 | -0.013 | 42.863 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 229 | ASN | 0 | 0.032 | 0.016 | 44.250 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 230 | MET | 0 | 0.008 | 0.094 | 43.278 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 231 | ASP | -1 | -0.900 | -0.950 | 46.405 | -6.149 | -6.149 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 232 | GLY | 0 | -0.056 | -0.032 | 50.087 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 233 | LYS | 1 | 0.926 | 0.943 | 49.673 | 5.647 | 5.647 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 234 | GLU | -1 | -0.837 | -0.908 | 47.713 | -6.605 | -6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 235 | LEU | 0 | -0.037 | -0.015 | 44.490 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 236 | TRP | 0 | -0.029 | -0.024 | 38.538 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 237 | ASN | 0 | 0.069 | 0.038 | 43.459 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 238 | LEU | 0 | -0.054 | 0.011 | 40.093 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 239 | ARG | 1 | 0.931 | 0.939 | 40.191 | 7.166 | 7.166 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 240 | MET | 0 | -0.002 | 0.027 | 36.159 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 241 | HIS | 0 | -0.055 | -0.056 | 32.165 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 242 | LYS | 1 | 0.959 | 0.981 | 35.792 | 8.512 | 8.512 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 243 | LYS | 1 | 0.988 | 1.010 | 34.348 | 9.240 | 9.240 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 244 | LYS | 1 | 0.897 | 1.045 | 36.630 | 7.904 | 7.904 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 245 | VAL | 0 | -0.054 | -0.043 | 34.771 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 246 | THR | 0 | -0.052 | -0.008 | 31.382 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 247 | HIS | 0 | 0.031 | -0.006 | 30.049 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 248 | VAL | 0 | 0.053 | 0.006 | 32.864 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 249 | ALA | 0 | -0.038 | -0.003 | 29.724 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 250 | LEU | 0 | 0.012 | 0.005 | 31.634 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 251 | ASN | 0 | -0.047 | 0.002 | 28.726 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 252 | PRO | 0 | -0.005 | -0.009 | 28.807 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 253 | CYM | -1 | -0.819 | -0.918 | 29.145 | -9.723 | -9.723 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 254 | CYS | 0 | -0.132 | -0.062 | 31.272 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 255 | ASP | -1 | -0.856 | -0.919 | 33.162 | -8.064 | -8.064 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 256 | TRP | 0 | -0.050 | -0.042 | 34.336 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 257 | PHE | 0 | -0.016 | 0.017 | 28.524 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 258 | LEU | 0 | 0.005 | 0.012 | 32.800 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 259 | ALA | 0 | 0.030 | 0.038 | 28.788 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 260 | THR | 0 | -0.045 | -0.019 | 30.802 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 261 | ALA | 0 | -0.023 | 0.012 | 29.587 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 262 | SER | 0 | 0.019 | 0.003 | 30.753 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 263 | VAL | 0 | 0.007 | -0.013 | 30.845 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 264 | ASP | -1 | -0.882 | -0.877 | 31.566 | -9.982 | -9.982 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 265 | GLN | 0 | -0.019 | 0.005 | 26.961 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 266 | THR | 0 | -0.098 | -0.139 | 27.099 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 267 | VAL | 0 | -0.067 | -0.019 | 24.477 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 268 | LYS | 1 | 0.865 | 0.962 | 27.811 | 9.821 | 9.821 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 269 | ILE | 0 | 0.054 | 0.020 | 25.594 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 270 | TRP | 0 | -0.052 | -0.043 | 29.777 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 271 | ASP | -1 | -0.798 | -0.941 | 33.084 | -8.994 | -8.994 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 272 | LEU | 0 | 0.021 | -0.022 | 35.679 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 273 | ARG | 1 | 0.934 | 0.994 | 38.593 | 8.151 | 8.151 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 274 | GLN | 0 | -0.033 | -0.021 | 38.499 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 275 | VAL | 0 | 0.024 | 0.042 | 36.592 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 276 | ARG | 1 | 0.901 | 0.922 | 39.501 | 7.377 | 7.377 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 277 | GLY | 0 | 0.051 | 0.032 | 41.364 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 278 | LYS | 1 | 0.911 | 0.958 | 41.475 | 7.215 | 7.215 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 279 | ALA | 0 | -0.001 | -0.007 | 36.602 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 280 | SER | 0 | -0.002 | 0.018 | 36.517 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 281 | PHE | 0 | -0.010 | -0.026 | 30.125 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 282 | LEU | 0 | 0.010 | 0.011 | 29.862 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 283 | TYR | 0 | 0.054 | 0.028 | 25.665 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 284 | SER | 0 | -0.042 | -0.017 | 27.021 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 285 | LEU | 0 | 0.047 | 0.010 | 22.171 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 286 | PRO | 0 | 0.036 | 0.028 | 21.985 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 287 | HIS | 0 | 0.023 | 0.002 | 21.613 | -1.148 | -1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 288 | ARG | 1 | 0.871 | 0.925 | 16.324 | 17.522 | 17.522 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 289 | HIS | 0 | 0.024 | 0.014 | 23.721 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 290 | PRO | 0 | -0.111 | -0.012 | 26.428 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 291 | VAL | 0 | 0.087 | 0.024 | 26.438 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 292 | ASN | 0 | 0.010 | 0.003 | 28.175 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 293 | ALA | 0 | 0.062 | 0.007 | 25.844 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 294 | ALA | 0 | 0.001 | 0.009 | 26.656 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 295 | CYS | 0 | -0.019 | -0.026 | 25.289 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 296 | PHE | 0 | 0.087 | 0.034 | 24.656 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 297 | SER | 0 | -0.020 | -0.007 | 21.988 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 298 | PRO | 0 | 0.023 | 0.002 | 23.802 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 299 | ASP | -1 | -0.928 | -0.945 | 22.109 | -12.159 | -12.159 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 300 | GLY | 0 | 0.003 | 0.012 | 25.019 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 301 | ALA | 0 | 0.021 | -0.001 | 22.549 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 302 | ARG | 1 | 0.847 | 0.913 | 16.657 | 14.475 | 14.475 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 303 | LEU | 0 | 0.012 | 0.013 | 21.124 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 304 | LEU | 0 | 0.003 | -0.001 | 18.607 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 305 | THR | 0 | -0.007 | -0.001 | 21.023 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 306 | THR | 0 | -0.055 | 0.004 | 21.516 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 307 | ASP | -1 | -0.812 | -0.939 | 22.211 | -13.325 | -13.325 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 308 | GLN | 0 | 0.099 | -0.022 | 24.582 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 309 | LYS | 1 | 0.860 | 0.964 | 24.533 | 12.314 | 12.314 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 310 | SER | 0 | -0.009 | -0.015 | 20.279 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 311 | GLU | -1 | -0.837 | -0.923 | 17.846 | -17.470 | -17.470 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 312 | ILE | 0 | 0.019 | 0.026 | 16.181 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 313 | ARG | 1 | 0.824 | 0.928 | 17.013 | 15.269 | 15.269 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 314 | VAL | 0 | 0.059 | 0.055 | 15.470 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 315 | TYR | 0 | -0.002 | -0.003 | 17.285 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 316 | SER | 0 | -0.027 | -0.029 | 17.956 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 317 | ALA | 0 | 0.099 | 0.047 | 19.843 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 318 | SER | 0 | -0.045 | -0.020 | 19.392 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 319 | GLN | 0 | -0.034 | -0.031 | 18.555 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 320 | TRP | 0 | 0.050 | 0.021 | 19.858 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 321 | ASP | -1 | -0.867 | -0.919 | 20.730 | -13.115 | -13.115 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 322 | CYS | 0 | -0.072 | -0.054 | 15.589 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 323 | PRO | 0 | 0.009 | 0.007 | 15.582 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 324 | LEU | 0 | -0.056 | -0.027 | 12.639 | -1.182 | -1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 325 | GLY | 0 | -0.039 | -0.030 | 12.056 | -2.455 | -2.455 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 326 | LEU | 0 | -0.058 | -0.019 | 12.485 | 1.679 | 1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 327 | ILE | 0 | -0.015 | 0.010 | 12.387 | -2.018 | -2.018 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 328 | PRO | 0 | -0.059 | -0.029 | 12.735 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 329 | HIS | 0 | 0.005 | -0.010 | 15.941 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 330 | PRO | 0 | -0.010 | 0.003 | 18.895 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 331 | HIS | 0 | 0.108 | 0.079 | 20.871 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 332 | ARG | 1 | 0.911 | 0.917 | 24.953 | 11.319 | 11.319 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 333 | HIS | 0 | -0.025 | 0.049 | 27.819 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 334 | PHE | 0 | 0.056 | 0.003 | 31.260 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 335 | GLN | 0 | 0.020 | 0.022 | 34.276 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 336 | HIS | 0 | 0.011 | -0.003 | 37.580 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 337 | LEU | 0 | -0.037 | 0.016 | 30.302 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 338 | THR | 0 | -0.005 | -0.006 | 33.745 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 339 | PRO | 0 | -0.035 | -0.018 | 31.404 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 340 | ILE | 0 | 0.026 | 0.021 | 25.459 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 341 | LYS | 1 | 0.877 | 0.937 | 26.758 | 9.274 | 9.274 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 342 | ALA | 0 | 0.004 | 0.015 | 21.652 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 343 | ALA | 0 | 0.026 | 0.020 | 23.283 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 344 | TRP | 0 | -0.021 | -0.021 | 17.680 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 345 | HIS | 0 | -0.002 | 0.020 | 21.851 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 346 | PRO | 0 | -0.005 | -0.003 | 23.469 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 347 | ARG | 1 | 0.915 | 0.970 | 24.782 | 9.743 | 9.743 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 348 | TYR | 0 | 0.005 | -0.003 | 19.961 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 349 | ASN | 0 | -0.032 | -0.018 | 15.460 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 350 | LEU | 0 | 0.030 | 0.013 | 16.386 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 351 | ILE | 0 | -0.028 | -0.011 | 16.209 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 352 | VAL | 0 | 0.023 | 0.022 | 19.036 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 353 | VAL | 0 | -0.012 | -0.016 | 19.619 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 354 | GLY | 0 | 0.017 | 0.016 | 22.461 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 355 | ARG | 1 | 0.858 | 0.907 | 17.489 | 14.245 | 14.245 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 356 | TYR | 0 | -0.084 | -0.050 | 23.851 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 357 | PRO | 0 | 0.049 | 0.022 | 24.279 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 358 | ASP | -1 | -0.930 | -0.970 | 24.413 | -12.353 | -12.353 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 359 | PRO | 0 | 0.027 | 0.008 | 25.041 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 360 | ASN | 0 | -0.053 | -0.025 | 24.865 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 361 | PHE | 0 | -0.031 | 0.034 | 17.590 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 362 | LYS | 1 | 0.899 | 0.937 | 14.098 | 20.870 | 20.870 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 363 | SER | 0 | -0.011 | 0.001 | 17.510 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 364 | CYS | 0 | 0.016 | -0.025 | 14.186 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 365 | THR | 0 | -0.003 | 0.003 | 16.687 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 366 | PRO | 0 | 0.008 | 0.057 | 19.467 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 367 | TYR | 0 | -0.009 | -0.038 | 22.843 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 368 | GLU | -1 | -0.836 | -0.934 | 20.234 | -14.026 | -14.026 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 369 | LEU | 0 | 0.035 | 0.040 | 23.856 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 370 | ARG | 1 | 0.861 | 0.932 | 24.847 | 9.261 | 9.261 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 371 | THR | 0 | 0.034 | 0.022 | 22.607 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 372 | ILE | 0 | -0.038 | -0.018 | 23.677 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 373 | ASP | -1 | -0.826 | -0.910 | 18.782 | -14.171 | -14.171 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 374 | VAL | 0 | 0.038 | 0.012 | 17.807 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 375 | PHE | 0 | -0.057 | -0.043 | 14.079 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 376 | ASP | -1 | -0.925 | -0.972 | 11.445 | -18.095 | -18.095 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 377 | GLY | 0 | 0.136 | 0.083 | 12.778 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 378 | ASN | 0 | 0.007 | 0.007 | 10.982 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 379 | SER | 0 | -0.169 | -0.117 | 7.853 | -2.842 | -2.842 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 380 | GLY | 0 | 0.059 | 0.024 | 8.875 | -1.731 | -1.731 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 381 | LYS | 1 | 0.903 | 0.956 | 5.030 | 26.466 | 26.466 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 382 | MET | 0 | 0.054 | 0.029 | 10.355 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 383 | MET | 0 | -0.059 | -0.037 | 11.341 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 384 | CYS | 0 | -0.023 | 0.009 | 14.911 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 385 | GLN | 0 | 0.005 | -0.012 | 18.264 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 386 | LEU | 0 | -0.032 | 0.004 | 21.016 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 387 | TYR | 0 | -0.024 | -0.032 | 24.791 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 388 | ASP | -1 | -0.843 | -0.934 | 27.241 | -8.600 | -8.600 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 389 | PRO | 0 | 0.007 | 0.020 | 30.875 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 390 | GLU | -1 | -0.882 | -0.940 | 33.499 | -7.603 | -7.603 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 391 | SER | 0 | -0.051 | -0.028 | 33.634 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 392 | SER | 0 | -0.008 | 0.014 | 32.038 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 393 | GLY | 0 | -0.036 | -0.074 | 31.666 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 394 | ILE | 0 | 0.013 | 0.023 | 27.551 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 395 | SER | 0 | 0.035 | 0.017 | 27.169 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 396 | SER | 0 | -0.019 | -0.026 | 27.942 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 397 | LEU | 0 | -0.022 | -0.003 | 28.405 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 398 | ASN | 0 | 0.036 | 0.007 | 25.579 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 399 | GLU | -1 | -0.866 | -0.931 | 26.941 | -10.642 | -10.642 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 400 | PHE | 0 | 0.037 | 0.005 | 23.070 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 401 | ASN | 0 | 0.029 | 0.049 | 28.106 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 402 | PRO | 0 | 0.043 | 0.018 | 29.736 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 403 | MET | 0 | -0.066 | -0.024 | 30.694 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 404 | GLY | 0 | -0.022 | -0.037 | 27.666 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 405 | ASP | -1 | -0.822 | -0.916 | 27.273 | -8.901 | -8.901 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 406 | THR | 0 | 0.014 | 0.049 | 29.718 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 407 | LEU | 0 | -0.014 | 0.008 | 25.936 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 408 | ALA | 0 | 0.019 | 0.012 | 29.541 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 409 | SER | 0 | 0.000 | -0.010 | 29.623 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 410 | ALA | 0 | -0.010 | 0.008 | 31.867 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 411 | MET | 0 | -0.011 | 0.044 | 32.121 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 412 | GLY | 0 | -0.003 | -0.004 | 34.155 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 413 | TYR | 0 | -0.060 | -0.046 | 36.504 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 414 | HIS | 0 | 0.016 | 0.012 | 38.094 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 415 | ILE | 0 | -0.038 | -0.018 | 36.077 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 416 | LEU | 0 | 0.000 | 0.002 | 32.512 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 417 | ILE | 0 | -0.031 | -0.007 | 33.541 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 418 | TRP | 0 | 0.031 | 0.023 | 28.221 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 419 | SER | 0 | 0.033 | 0.010 | 31.092 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 420 | GLN | 0 | 0.062 | 0.064 | 29.451 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 421 | GLN | 0 | 0.043 | 0.016 | 31.868 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |