FMODB ID: VQ7R1
Calculation Name: 3OBW-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3OBW
Chain ID: A
UniProt ID: P96026
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 324 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4668927.774344 |
---|---|
FMO2-HF: Nuclear repulsion | 4540491.92878 |
FMO2-HF: Total energy | -128435.845564 |
FMO2-MP2: Total energy | -128816.469841 |
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:ASP)
Summations of interaction energy for
fragment #1(A:7:ASP)
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. |
-51.834 | -47.11 | 28.178 | -17.011 | -15.891 | 0.182 |
Interaction energy analysis for fragmet #1(A:7:ASP)
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 | LYS | 1 | 0.880 | 0.942 | 3.797 | -37.866 | -36.097 | -0.024 | -0.901 | -0.843 | 0.001 |
4 | A | 10 | ARG | 1 | 1.025 | 1.012 | 6.461 | -23.624 | -23.624 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | GLN | 0 | -0.020 | 0.002 | 8.773 | -1.503 | -1.503 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | ALA | 0 | 0.016 | 0.013 | 11.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | VAL | 0 | 0.002 | 0.001 | 13.654 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | LYS | 1 | 0.819 | 0.904 | 17.404 | -13.729 | -13.729 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | LEU | 0 | -0.013 | -0.012 | 19.681 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | HIS | 0 | -0.018 | -0.005 | 23.109 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ILE | 0 | -0.026 | -0.010 | 25.463 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | GLU | -1 | -0.902 | -0.942 | 28.657 | 9.366 | 9.366 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | SER | 0 | -0.062 | -0.054 | 31.949 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | GLU | -1 | -0.836 | -0.931 | 32.381 | 8.720 | 8.720 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ASP | -1 | -0.887 | -0.949 | 32.984 | 8.978 | 8.978 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | ASP | -1 | -0.824 | -0.887 | 28.497 | 10.618 | 10.618 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | LEU | 0 | -0.030 | -0.024 | 28.038 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | TRP | 0 | -0.017 | -0.009 | 28.745 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | LEU | 0 | -0.007 | 0.002 | 25.893 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | LEU | 0 | 0.012 | -0.011 | 23.075 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | HIS | 0 | -0.032 | 0.001 | 24.487 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | LEU | 0 | -0.049 | -0.011 | 26.861 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | ILE | 0 | -0.037 | -0.018 | 22.142 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | LEU | 0 | -0.048 | -0.011 | 19.440 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | GLU | -1 | -0.862 | -0.923 | 19.477 | 13.657 | 13.657 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | LYS | 1 | 0.853 | 0.909 | 19.474 | -12.287 | -12.287 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ASP | -1 | -0.855 | -0.917 | 14.705 | 17.226 | 17.226 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ASP | -1 | -0.733 | -0.829 | 14.233 | 18.335 | 18.335 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | LYS | 1 | 0.775 | 0.878 | 10.111 | -25.804 | -25.804 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | VAL | 0 | -0.024 | -0.009 | 14.373 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | VAL | 0 | -0.004 | 0.002 | 13.649 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | ALA | 0 | 0.065 | 0.028 | 16.554 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | LYS | 1 | 0.978 | 1.001 | 19.750 | -13.096 | -13.096 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | THR | 0 | 0.042 | 0.022 | 21.529 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | THR | 0 | -0.023 | -0.016 | 24.025 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | ARG | 1 | 0.871 | 0.919 | 22.780 | -13.306 | -13.306 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | ASP | -1 | -0.824 | -0.915 | 25.616 | 9.921 | 9.921 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | VAL | 0 | 0.007 | 0.016 | 24.794 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | GLY | 0 | 0.039 | 0.019 | 27.458 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | LEU | 0 | -0.006 | -0.018 | 30.099 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | GLY | 0 | -0.018 | 0.007 | 32.665 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | LYS | 1 | 0.788 | 0.869 | 34.534 | -8.376 | -8.376 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | GLU | -1 | -0.791 | -0.901 | 34.613 | 8.468 | 8.468 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | SER | 0 | -0.061 | 0.000 | 32.090 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | ARG | 1 | 0.983 | 0.985 | 30.250 | -10.161 | -10.161 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | ARG | 1 | 0.839 | 0.926 | 29.289 | -9.797 | -9.797 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ILE | 0 | 0.004 | -0.006 | 24.998 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | PRO | 0 | 0.007 | -0.002 | 25.358 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | MET | 0 | -0.054 | -0.015 | 20.394 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | THR | 0 | 0.039 | 0.006 | 17.288 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ILE | 0 | -0.004 | 0.008 | 15.888 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | ILE | 0 | 0.026 | 0.029 | 10.123 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | LEU | 0 | -0.056 | -0.027 | 14.222 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | LYS | 1 | 0.833 | 0.919 | 13.833 | -17.199 | -17.199 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | VAL | 0 | -0.038 | -0.040 | 15.681 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ASP | -1 | -0.883 | -0.923 | 18.837 | 13.211 | 13.211 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | TYR | 0 | -0.070 | -0.074 | 21.605 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | THR | 0 | 0.031 | 0.002 | 23.689 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | GLU | -1 | -0.824 | -0.886 | 26.166 | 9.971 | 9.971 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | PHE | 0 | 0.058 | 0.048 | 29.890 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | GLN | 0 | -0.075 | -0.051 | 32.193 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | GLU | -1 | -0.831 | -0.939 | 34.918 | 8.413 | 8.413 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | PHE | 0 | -0.052 | -0.025 | 38.064 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | THR | 0 | -0.105 | -0.058 | 36.020 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | ASN | 0 | -0.016 | -0.011 | 35.847 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | ARG | 1 | 0.904 | 0.969 | 31.467 | -9.619 | -9.619 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | LEU | 0 | -0.005 | 0.017 | 25.873 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | ARG | 1 | 0.845 | 0.918 | 27.714 | -9.943 | -9.943 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | ILE | 0 | 0.030 | 0.014 | 21.128 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | HIS | 1 | 0.797 | 0.899 | 23.932 | -11.329 | -11.329 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | GLY | 0 | 0.091 | 0.036 | 20.141 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | ILE | 0 | -0.030 | -0.021 | 16.680 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | ILE | 0 | -0.074 | -0.034 | 15.669 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | GLU | -1 | -0.813 | -0.908 | 10.196 | 26.904 | 26.904 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ASP | -1 | -0.774 | -0.880 | 10.487 | 28.866 | 28.866 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | ALA | 0 | 0.017 | -0.004 | 12.672 | -1.585 | -1.585 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | PRO | 0 | 0.035 | 0.022 | 14.729 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | GLU | -1 | -0.750 | -0.847 | 14.912 | 16.286 | 16.286 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | ARG | 1 | 0.783 | 0.897 | 16.629 | -16.486 | -16.486 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | PHE | 0 | -0.048 | -0.037 | 19.554 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | GLY | 0 | 0.003 | 0.000 | 18.560 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | ILE | 0 | -0.022 | -0.016 | 18.514 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | LYS | 1 | 0.936 | 0.976 | 14.397 | -17.058 | -17.058 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | GLY | 0 | -0.015 | -0.011 | 16.080 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | ALA | 0 | -0.033 | -0.006 | 17.618 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | HIS | 0 | 0.065 | 0.035 | 19.976 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | HIS | 0 | -0.015 | -0.006 | 21.240 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | THR | 0 | -0.048 | -0.021 | 23.192 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | ILE | 0 | 0.000 | 0.008 | 19.798 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ASN | 0 | -0.071 | -0.042 | 24.427 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | LEU | 0 | 0.053 | 0.045 | 24.396 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | ASP | -1 | -0.841 | -0.947 | 27.505 | 9.689 | 9.689 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | ILE | 0 | 0.030 | 0.013 | 29.733 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | GLY | 0 | -0.018 | -0.004 | 30.849 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | ASP | -1 | -0.892 | -0.930 | 26.066 | 11.729 | 11.729 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | GLU | -1 | -0.843 | -0.911 | 23.142 | 13.381 | 13.381 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | ILE | 0 | -0.050 | -0.026 | 20.081 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | ILE | 0 | -0.004 | 0.004 | 15.003 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ILE | 0 | 0.001 | -0.003 | 16.831 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ILE | 0 | 0.002 | -0.015 | 10.476 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | LYS | 1 | 0.762 | 0.873 | 13.911 | -15.319 | -15.319 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | GLN | 0 | 0.003 | -0.021 | 10.152 | 1.929 | 1.929 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | GLN | 0 | -0.055 | -0.003 | 13.002 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | TRP | 0 | 0.002 | -0.007 | 12.262 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 125 | ARG | 1 | 0.906 | 0.923 | 16.573 | -15.888 | -15.888 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 126 | SER | 0 | -0.055 | -0.014 | 18.177 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 127 | ARG | 1 | 0.935 | 0.967 | 12.715 | -20.061 | -20.061 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 128 | ILE | 0 | -0.006 | -0.011 | 13.613 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 129 | ILE | 0 | -0.007 | -0.002 | 11.456 | 2.020 | 2.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 130 | ILE | 0 | -0.015 | -0.021 | 11.082 | -1.932 | -1.932 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 131 | ALA | 0 | 0.015 | 0.007 | 11.327 | 2.323 | 2.323 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 132 | LEU | 0 | -0.025 | 0.000 | 11.789 | -1.829 | -1.829 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 133 | VAL | 0 | -0.001 | -0.005 | 14.352 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 134 | ASP | -1 | -0.772 | -0.892 | 17.062 | 15.101 | 15.101 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 135 | PHE | 0 | -0.061 | -0.042 | 19.256 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 136 | ASP | -1 | -0.802 | -0.884 | 20.055 | 15.473 | 15.473 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 137 | GLU | -1 | -0.842 | -0.932 | 14.263 | 21.688 | 21.688 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 138 | TYR | 0 | -0.031 | -0.049 | 12.842 | -1.415 | -1.415 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 139 | LEU | 0 | 0.020 | 0.016 | 7.734 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 140 | ILE | 0 | -0.039 | -0.012 | 8.836 | -3.030 | -3.030 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 141 | ALA | 0 | -0.001 | 0.005 | 6.685 | 6.263 | 6.263 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 142 | ILE | 0 | 0.011 | 0.013 | 6.912 | -5.725 | -5.725 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 143 | PRO | 0 | -0.027 | -0.007 | 6.943 | 3.956 | 3.956 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 144 | PHE | 0 | -0.046 | -0.019 | 6.735 | -2.842 | -2.842 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 145 | GLU | -1 | -0.834 | -0.906 | 9.042 | 17.919 | 17.919 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 146 | GLN | 0 | -0.061 | -0.027 | 7.236 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 147 | GLY | 0 | 0.048 | 0.004 | 4.588 | 0.171 | 0.198 | -0.001 | -0.004 | -0.022 | 0.000 |
128 | A | 148 | ILE | 0 | -0.033 | -0.007 | 3.981 | -3.925 | -3.511 | -0.001 | -0.058 | -0.355 | 0.000 |
129 | A | 149 | LYS | 1 | 0.777 | 0.883 | 1.744 | -111.390 | -110.203 | 14.890 | -9.271 | -6.806 | 0.081 |
130 | A | 150 | ILE | 0 | 0.028 | -0.010 | 1.816 | -24.517 | -27.235 | 12.204 | -4.746 | -4.741 | 0.064 |
131 | A | 151 | LEU | 0 | -0.061 | -0.004 | 3.552 | 6.801 | 7.098 | 0.026 | 0.280 | -0.603 | 0.002 |
132 | A | 152 | SER | 0 | 0.005 | -0.017 | 6.048 | 1.928 | 1.928 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 153 | GLU | -1 | -0.774 | -0.892 | 5.828 | 53.140 | 53.140 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 154 | LYS | 1 | 0.799 | 0.903 | 9.271 | -20.194 | -20.194 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 155 | SER | 0 | -0.012 | -0.040 | 12.551 | -1.065 | -1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 156 | LEU | 0 | 0.006 | -0.006 | 15.914 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 157 | ARG | 1 | 0.828 | 0.916 | 19.266 | -15.671 | -15.671 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 158 | PRO | 0 | -0.052 | -0.025 | 20.060 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 159 | LEU | 0 | -0.053 | -0.036 | 19.604 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 160 | ASN | 0 | -0.062 | -0.040 | 23.657 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 161 | GLU | -1 | -0.925 | -0.960 | 26.494 | 10.124 | 10.124 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 162 | GLU | -1 | -0.983 | -0.987 | 30.211 | 8.866 | 8.866 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 163 | GLU | -1 | -0.902 | -0.955 | 30.934 | 9.902 | 9.902 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 164 | GLY | 0 | 0.011 | 0.009 | 30.059 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 165 | ILE | 0 | -0.022 | -0.016 | 26.957 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 166 | ILE | 0 | 0.044 | 0.038 | 25.578 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 167 | GLU | -1 | -0.867 | -0.935 | 25.160 | 11.316 | 11.316 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 168 | GLN | 0 | 0.010 | 0.006 | 24.764 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 169 | ASN | 0 | 0.039 | 0.006 | 21.600 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 170 | ALA | 0 | -0.005 | -0.013 | 20.879 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 171 | LEU | 0 | -0.059 | -0.024 | 20.991 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 172 | GLU | -1 | -0.850 | -0.904 | 18.446 | 17.120 | 17.120 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 173 | ILE | 0 | 0.009 | 0.009 | 15.518 | 0.934 | 0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 174 | ALA | 0 | -0.001 | -0.018 | 16.989 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 175 | THR | 0 | -0.071 | -0.038 | 18.791 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 176 | GLU | -1 | -0.715 | -0.796 | 12.867 | 25.490 | 25.490 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 177 | LEU | 0 | -0.053 | -0.011 | 14.246 | 1.458 | 1.458 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | ALA | 0 | 0.000 | -0.011 | 15.475 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 179 | GLU | -1 | -0.909 | -0.961 | 15.469 | 17.399 | 17.399 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 180 | TYR | 0 | 0.004 | -0.016 | 10.542 | 1.451 | 1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 181 | VAL | 0 | -0.024 | -0.016 | 13.542 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 182 | LYS | 1 | 0.940 | 0.966 | 16.097 | -14.139 | -14.139 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 183 | GLN | 0 | -0.035 | -0.007 | 12.309 | 1.033 | 1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 184 | TYR | 0 | -0.044 | -0.026 | 9.156 | 1.572 | 1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 185 | ASP | -1 | -0.921 | -0.941 | 14.700 | 14.923 | 14.923 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 186 | PRO | 0 | -0.023 | 0.002 | 14.722 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 187 | ASP | -1 | -0.827 | -0.904 | 16.718 | 14.917 | 14.917 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 188 | ALA | 0 | -0.046 | -0.021 | 17.997 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 189 | ILE | 0 | 0.008 | -0.007 | 16.646 | 1.233 | 1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 190 | LEU | 0 | -0.008 | 0.002 | 15.706 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 191 | LEU | 0 | -0.007 | -0.005 | 16.060 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | ALA | 0 | 0.038 | 0.003 | 16.806 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | GLY | 0 | 0.027 | 0.025 | 17.483 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 194 | PRO | 0 | -0.052 | -0.024 | 19.173 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 195 | GLY | 0 | -0.015 | -0.035 | 22.189 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 196 | PHE | 0 | 0.068 | 0.054 | 25.074 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 197 | PHE | 0 | 0.043 | 0.034 | 19.589 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 198 | LYS | 1 | 0.897 | 0.938 | 20.732 | -13.654 | -13.654 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 199 | GLU | -1 | -0.876 | -0.939 | 21.950 | 12.428 | 12.428 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | GLU | -1 | -0.799 | -0.884 | 24.936 | 11.246 | 11.246 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | VAL | 0 | 0.020 | 0.000 | 18.778 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | SER | 0 | -0.025 | -0.004 | 22.278 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | LYS | 1 | 0.847 | 0.896 | 23.394 | -11.189 | -11.189 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | LYS | 1 | 0.813 | 0.924 | 23.249 | -12.381 | -12.381 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | VAL | 0 | 0.074 | 0.032 | 19.315 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | ASN | 0 | -0.032 | -0.017 | 22.418 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | ALA | 0 | -0.071 | -0.036 | 25.301 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 208 | ILE | 0 | -0.031 | -0.006 | 21.488 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | LEU | 0 | -0.049 | -0.028 | 20.987 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | LYS | 1 | 0.927 | 0.976 | 25.695 | -10.668 | -10.668 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | ASN | 0 | -0.002 | -0.004 | 24.007 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | LYS | 1 | 0.811 | 0.904 | 20.110 | -15.032 | -15.032 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | LYS | 1 | 0.922 | 0.975 | 22.796 | -12.610 | -12.610 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 214 | ILE | 0 | -0.014 | -0.001 | 21.184 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 215 | TYR | 0 | -0.028 | -0.039 | 20.531 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 216 | ILE | 0 | -0.025 | -0.024 | 20.884 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 217 | ASP | -1 | -0.763 | -0.836 | 20.326 | 14.225 | 14.225 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 218 | SER | 0 | -0.087 | -0.046 | 21.014 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 219 | VAL | 0 | 0.029 | 0.035 | 16.615 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 220 | SER | 0 | -0.070 | -0.051 | 20.028 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 221 | SER | 0 | -0.018 | -0.010 | 16.667 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 222 | ALA | 0 | 0.026 | 0.010 | 14.817 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 223 | THR | 0 | 0.004 | -0.007 | 11.641 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 224 | ARG | 1 | 0.819 | 0.878 | 2.450 | -79.770 | -76.022 | 1.084 | -2.311 | -2.521 | 0.034 |
205 | A | 225 | ALA | 0 | -0.046 | -0.020 | 9.653 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 226 | GLY | 0 | 0.040 | 0.023 | 13.101 | -0.965 | -0.965 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 227 | LEU | 0 | 0.017 | 0.005 | 7.943 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 228 | HIS | 0 | -0.062 | -0.054 | 8.599 | -2.823 | -2.823 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 229 | GLU | -1 | -0.920 | -0.960 | 12.856 | 15.512 | 15.512 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 230 | VAL | 0 | 0.004 | -0.012 | 14.579 | -1.083 | -1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 231 | LEU | 0 | -0.056 | -0.029 | 9.995 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 232 | LYS | 1 | 0.850 | 0.927 | 14.111 | -19.986 | -19.986 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 233 | ARG | 1 | 0.840 | 0.898 | 17.508 | -15.734 | -15.734 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 234 | ASP | -1 | -0.860 | -0.938 | 19.988 | 13.250 | 13.250 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 235 | ILE | 0 | -0.047 | -0.019 | 18.821 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 236 | ILE | 0 | -0.002 | -0.003 | 15.570 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 237 | ASP | -1 | -0.818 | -0.899 | 18.957 | 13.675 | 13.675 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 238 | LYS | 1 | 0.852 | 0.935 | 21.902 | -11.781 | -11.781 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 239 | ILE | 0 | -0.031 | -0.027 | 18.561 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 240 | MET | 0 | -0.013 | -0.012 | 18.306 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 241 | THR | 0 | 0.050 | 0.000 | 21.344 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 242 | ASP | -1 | -0.827 | -0.880 | 24.587 | 11.300 | 11.300 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 243 | TYR | 0 | -0.070 | -0.032 | 21.634 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 244 | GLU | -1 | -0.817 | -0.917 | 24.329 | 11.358 | 11.358 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 245 | ILE | 0 | -0.006 | 0.000 | 25.909 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 246 | ALA | 0 | -0.047 | -0.018 | 27.195 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 247 | ILE | 0 | -0.041 | -0.022 | 24.573 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 248 | GLY | 0 | 0.043 | 0.013 | 28.414 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 249 | ALA | 0 | -0.011 | 0.004 | 31.046 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 250 | LYS | 1 | 0.990 | 0.988 | 29.539 | -10.565 | -10.565 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 251 | LYS | 1 | 0.756 | 0.875 | 28.626 | -10.742 | -10.742 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 252 | MET | 0 | 0.073 | 0.048 | 33.574 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 253 | GLU | -1 | -0.898 | -0.940 | 36.154 | 8.366 | 8.366 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 254 | LYS | 1 | 0.762 | 0.868 | 33.785 | -9.130 | -9.130 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 255 | ALA | 0 | 0.006 | 0.001 | 37.473 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 256 | MET | 0 | 0.004 | 0.004 | 39.108 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 257 | GLU | -1 | -0.982 | -0.990 | 41.300 | 7.346 | 7.346 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 258 | LEU | 0 | -0.027 | -0.012 | 38.870 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 259 | LEU | 0 | 0.028 | 0.009 | 42.322 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 260 | ALA | 0 | -0.072 | -0.022 | 44.272 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 261 | LYS | 1 | 0.834 | 0.903 | 45.620 | -6.634 | -6.634 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 262 | GLN | 0 | 0.002 | 0.031 | 43.086 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 263 | PRO | 0 | -0.075 | -0.039 | 46.546 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 264 | GLU | -1 | -0.831 | -0.962 | 45.117 | 6.892 | 6.892 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 265 | LEU | 0 | -0.020 | 0.022 | 40.240 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 266 | VAL | 0 | -0.064 | -0.030 | 39.971 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 267 | THR | 0 | 0.020 | 0.022 | 40.764 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 268 | TYR | 0 | 0.034 | 0.007 | 40.641 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 269 | GLY | 0 | 0.018 | 0.020 | 42.002 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 270 | LEU | 0 | 0.040 | 0.010 | 39.482 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 271 | GLU | -1 | -0.801 | -0.897 | 41.489 | 6.990 | 6.990 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 272 | GLN | 0 | 0.012 | 0.008 | 43.411 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 273 | VAL | 0 | 0.018 | -0.001 | 36.999 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 274 | LYS | 1 | 0.867 | 0.918 | 38.781 | -7.012 | -7.012 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 275 | ASN | 0 | 0.011 | 0.006 | 40.200 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 276 | ALA | 0 | 0.014 | 0.000 | 39.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 277 | ILE | 0 | -0.029 | -0.009 | 35.100 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 278 | GLU | -1 | -0.961 | -0.967 | 37.184 | 7.595 | 7.595 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 279 | MET | 0 | -0.083 | -0.035 | 39.673 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 280 | GLY | 0 | -0.001 | 0.005 | 35.600 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 281 | ALA | 0 | -0.036 | -0.021 | 35.869 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 282 | VAL | 0 | 0.015 | -0.002 | 32.893 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 283 | GLU | -1 | -0.865 | -0.900 | 31.552 | 9.398 | 9.398 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 284 | THR | 0 | -0.032 | -0.030 | 29.790 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 285 | VAL | 0 | -0.014 | -0.008 | 31.090 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 286 | LEU | 0 | -0.023 | -0.003 | 31.543 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 287 | VAL | 0 | 0.039 | 0.006 | 31.737 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 288 | ILE | 0 | -0.008 | 0.005 | 32.896 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 289 | GLU | -1 | -0.791 | -0.901 | 32.381 | 9.058 | 9.058 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 290 | ASP | -1 | -0.742 | -0.854 | 33.690 | 8.120 | 8.120 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 291 | LEU | 0 | -0.062 | -0.005 | 36.281 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 292 | LEU | 0 | 0.019 | 0.004 | 30.630 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 293 | SER | 0 | -0.063 | -0.022 | 33.838 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 294 | SER | 0 | -0.059 | -0.045 | 36.077 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 295 | ASP | -1 | -0.737 | -0.880 | 37.747 | 7.867 | 7.867 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 296 | GLU | -1 | -0.857 | -0.935 | 40.274 | 6.967 | 6.967 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 297 | GLN | 0 | -0.085 | -0.044 | 39.492 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 298 | GLU | -1 | -0.962 | -0.970 | 40.167 | 7.088 | 7.088 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 299 | ARG | 1 | 0.921 | 0.983 | 33.577 | -8.691 | -8.691 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 300 | LEU | 0 | -0.015 | 0.006 | 34.294 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 301 | THR | 0 | -0.040 | -0.039 | 35.117 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 302 | ILE | 0 | 0.010 | -0.009 | 34.234 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 303 | GLU | -1 | -0.913 | -0.951 | 30.288 | 9.629 | 9.629 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 304 | ARG | 1 | 0.941 | 0.963 | 31.207 | -8.470 | -8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 305 | MET | 0 | -0.070 | -0.028 | 32.489 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 306 | LEU | 0 | 0.001 | -0.011 | 29.655 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 307 | GLU | -1 | -0.872 | -0.920 | 27.512 | 10.532 | 10.532 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 308 | ASP | -1 | -0.851 | -0.912 | 28.679 | 9.005 | 9.005 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 309 | ILE | 0 | -0.033 | -0.016 | 29.726 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 310 | GLU | -1 | -0.850 | -0.913 | 24.095 | 11.997 | 11.997 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 311 | ASN | 0 | -0.171 | -0.080 | 26.271 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 312 | LYS | 1 | 0.800 | 0.879 | 28.016 | -9.208 | -9.208 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 313 | ARG | 1 | 0.899 | 0.946 | 25.344 | -11.392 | -11.392 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 314 | GLY | 0 | 0.024 | 0.030 | 27.339 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 315 | GLU | -1 | -0.803 | -0.901 | 25.591 | 11.379 | 11.379 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 316 | VAL | 0 | 0.027 | 0.012 | 26.591 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 317 | ILE | 0 | -0.059 | -0.012 | 26.668 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 318 | LEU | 0 | 0.036 | 0.008 | 27.379 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 319 | VAL | 0 | -0.053 | -0.036 | 29.682 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 320 | PRO | 0 | 0.054 | 0.039 | 30.010 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 321 | LYS | 1 | 0.836 | 0.874 | 32.709 | -8.658 | -8.658 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 322 | GLU | -1 | -0.932 | -0.969 | 31.199 | 9.592 | 9.592 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 323 | SER | 0 | 0.013 | 0.035 | 32.749 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 324 | PRO | 0 | -0.025 | -0.019 | 34.150 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 325 | ILE | 0 | 0.015 | -0.011 | 35.253 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 326 | TYR | 0 | -0.047 | -0.030 | 36.077 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 327 | PHE | 0 | -0.025 | -0.028 | 37.771 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 328 | GLU | -1 | -0.918 | -0.956 | 40.554 | 7.493 | 7.493 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 329 | LEU | 0 | 0.001 | 0.003 | 35.730 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 330 | LYS | 1 | 0.839 | 0.910 | 40.019 | -7.804 | -7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 331 | ASN | 0 | -0.056 | -0.014 | 41.625 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 332 | LEU | 0 | -0.042 | -0.010 | 42.336 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 333 | THR | 0 | -0.069 | -0.048 | 42.622 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 334 | GLY | 0 | 0.061 | 0.025 | 39.613 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 335 | ILE | 0 | -0.006 | -0.005 | 35.795 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 336 | LEU | 0 | -0.005 | 0.000 | 37.045 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 337 | ALA | 0 | 0.004 | 0.007 | 35.963 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 338 | ILE | 0 | -0.017 | -0.004 | 34.234 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 339 | LEU | 0 | -0.039 | -0.036 | 35.783 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 340 | ARG | 1 | 0.812 | 0.911 | 30.691 | -9.251 | -9.251 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 341 | PHE | 0 | -0.025 | -0.023 | 37.529 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 342 | ARG | 1 | 0.929 | 0.965 | 41.236 | -6.292 | -6.292 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 343 | ILE | 0 | 0.069 | 0.031 | 41.720 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 344 | ASN | 0 | -0.017 | 0.007 | 44.948 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |