
FMODB ID: K91Y3
Calculation Name: 1FCU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1FCU
Chain ID: A
UniProt ID: Q08169
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 322 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5320585.885978 |
---|---|
FMO2-HF: Nuclear repulsion | 5187510.990377 |
FMO2-HF: Total energy | -133074.895602 |
FMO2-MP2: Total energy | -133463.614414 |
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:10:GLU)
Summations of interaction energy for
fragment #1(A:10: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. |
-72.825 | -66.832 | 3.015 | -3.898 | -5.111 | 0.031 |
Interaction energy analysis for fragmet #1(A:10: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 | 12 | ASN | 0 | -0.003 | 0.014 | 2.313 | -6.707 | -0.893 | 3.018 | -3.892 | -4.941 | 0.031 |
4 | A | 13 | VAL | 0 | 0.007 | 0.004 | 4.834 | -5.271 | -5.251 | -0.001 | -0.005 | -0.014 | 0.000 |
5 | A | 14 | TYR | 0 | 0.032 | 0.022 | 7.219 | 1.867 | 1.867 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | TRP | 0 | 0.020 | -0.006 | 11.058 | -1.728 | -1.728 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | ASN | 0 | -0.010 | 0.001 | 14.444 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | VAL | 0 | 0.035 | 0.022 | 17.308 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | PRO | 0 | -0.017 | 0.004 | 20.203 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | THR | 0 | 0.042 | -0.011 | 20.768 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | PHE | 0 | 0.068 | 0.032 | 22.853 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | MET | 0 | -0.075 | -0.027 | 24.302 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | CYS | 0 | -0.038 | -0.016 | 25.935 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | HIS | 0 | -0.030 | -0.019 | 22.311 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | LYS | 1 | 0.876 | 0.951 | 27.488 | -10.315 | -10.315 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | TYR | 0 | -0.058 | -0.041 | 30.418 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | GLY | 0 | 0.022 | 0.013 | 29.589 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | LEU | 0 | -0.080 | -0.040 | 26.203 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | ARG | 1 | 0.994 | 0.978 | 22.824 | -12.552 | -12.552 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | PHE | 0 | -0.013 | -0.009 | 19.823 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | GLU | -1 | -0.826 | -0.897 | 18.499 | 14.624 | 14.624 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | GLU | -1 | -0.847 | -0.940 | 17.131 | 15.375 | 15.375 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | VAL | 0 | -0.047 | -0.016 | 13.893 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | SER | 0 | 0.046 | 0.016 | 12.161 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | GLU | -1 | -0.952 | -0.975 | 12.605 | 17.524 | 17.524 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | LYS | 1 | 0.820 | 0.916 | 15.145 | -15.135 | -15.135 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | TYR | 0 | -0.088 | -0.077 | 13.619 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 37 | GLY | 0 | 0.031 | 0.033 | 9.829 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 38 | ILE | 0 | -0.067 | -0.024 | 8.459 | 3.116 | 3.116 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 39 | LEU | 0 | 0.041 | 0.027 | 5.196 | -2.257 | -2.156 | -0.001 | 0.000 | -0.100 | 0.000 |
31 | A | 40 | GLN | 0 | -0.032 | -0.044 | 9.334 | -1.706 | -1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 41 | ASN | 0 | -0.024 | 0.013 | 12.909 | 1.403 | 1.403 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 42 | TRP | 0 | 0.103 | 0.036 | 15.070 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 43 | MET | 0 | -0.087 | -0.053 | 16.724 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | ASP | -1 | -0.739 | -0.817 | 18.030 | 14.832 | 14.832 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | LYS | 1 | 0.935 | 0.975 | 19.129 | -14.292 | -14.292 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 46 | PHE | 0 | -0.004 | -0.012 | 18.830 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | ARG | 1 | 0.851 | 0.929 | 18.955 | -13.260 | -13.260 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | GLY | 0 | -0.008 | -0.014 | 17.299 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | GLU | -1 | -0.819 | -0.911 | 12.674 | 21.220 | 21.220 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | GLU | -1 | -0.867 | -0.929 | 8.964 | 35.685 | 35.685 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ILE | 0 | -0.061 | -0.028 | 11.842 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ALA | 0 | 0.005 | -0.002 | 14.416 | -1.435 | -1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | ILE | 0 | 0.010 | 0.039 | 18.007 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | LEU | 0 | -0.031 | -0.029 | 20.181 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | TYR | 0 | 0.030 | 0.007 | 23.527 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | ASP | -1 | -0.838 | -0.881 | 26.268 | 9.843 | 9.843 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | PRO | 0 | -0.006 | 0.005 | 25.281 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | GLY | 0 | 0.010 | -0.003 | 28.505 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | MET | 0 | -0.074 | -0.057 | 31.156 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | PHE | 0 | 0.052 | 0.028 | 27.776 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | PRO | 0 | 0.002 | 0.019 | 33.496 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | ALA | 0 | 0.005 | 0.019 | 35.213 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | LEU | 0 | -0.036 | -0.026 | 37.073 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | LEU | 0 | -0.005 | -0.008 | 36.815 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | LYS | 1 | 0.932 | 0.977 | 40.552 | -7.673 | -7.673 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | ASP | -1 | -0.856 | -0.925 | 42.665 | 7.230 | 7.230 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | PRO | 0 | -0.010 | -0.020 | 44.387 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | ASN | 0 | -0.010 | -0.009 | 46.697 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | GLY | 0 | 0.010 | 0.017 | 48.136 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | ASN | 0 | -0.037 | -0.016 | 48.122 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | VAL | 0 | -0.006 | 0.000 | 43.748 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | VAL | 0 | 0.038 | 0.019 | 42.809 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | ALA | 0 | -0.005 | -0.008 | 42.237 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | ARG | 1 | 0.778 | 0.863 | 33.034 | -9.493 | -9.493 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | ASN | 0 | -0.015 | -0.032 | 36.774 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | GLY | 0 | 0.090 | 0.042 | 39.701 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | GLY | 0 | -0.014 | 0.005 | 40.393 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | VAL | 0 | -0.028 | -0.021 | 38.587 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | PRO | 0 | 0.037 | 0.015 | 35.417 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | GLN | 0 | 0.025 | -0.001 | 37.555 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | LEU | 0 | -0.056 | -0.027 | 40.427 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | GLY | 0 | 0.022 | 0.034 | 38.942 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | ASN | 0 | -0.037 | -0.008 | 39.631 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | LEU | 0 | 0.069 | 0.012 | 32.802 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | THR | 0 | 0.024 | 0.024 | 35.089 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | LYS | 1 | 0.982 | 0.971 | 36.207 | -7.655 | -7.655 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | HIS | 0 | -0.002 | 0.007 | 29.885 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | LEU | 0 | 0.035 | 0.010 | 30.185 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | GLN | 0 | -0.058 | -0.027 | 31.646 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | VAL | 0 | 0.028 | 0.020 | 32.720 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | PHE | 0 | 0.030 | 0.001 | 24.144 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | ARG | 1 | 0.921 | 0.965 | 28.304 | -9.270 | -9.270 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | ASP | -1 | -0.882 | -0.934 | 28.934 | 9.862 | 9.862 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | HIS | 0 | -0.014 | -0.013 | 27.994 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | LEU | 0 | -0.007 | 0.009 | 22.917 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | ILE | 0 | -0.024 | -0.021 | 24.859 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | ASN | 0 | -0.021 | -0.015 | 26.572 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | GLN | 0 | -0.032 | -0.011 | 24.194 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | ILE | 0 | -0.027 | -0.007 | 19.322 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | PRO | 0 | 0.042 | 0.023 | 22.354 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | ASP | -1 | -0.879 | -0.938 | 19.393 | 15.923 | 15.923 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | LYS | 1 | 0.929 | 0.944 | 20.360 | -11.513 | -11.513 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | SER | 0 | -0.051 | -0.020 | 17.823 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | PHE | 0 | -0.014 | -0.004 | 15.030 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | PRO | 0 | 0.025 | 0.013 | 11.423 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | GLY | 0 | 0.028 | 0.030 | 10.982 | 2.624 | 2.624 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | VAL | 0 | -0.044 | -0.022 | 10.207 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | GLY | 0 | 0.029 | -0.002 | 12.646 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | VAL | 0 | -0.011 | -0.004 | 16.119 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | ILE | 0 | -0.009 | -0.018 | 18.308 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | ASH | 0 | -0.077 | -0.095 | 21.953 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | PHE | 0 | 0.025 | -0.007 | 24.020 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | GLU | -1 | -0.847 | -0.887 | 26.250 | 12.008 | 12.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | SER | 0 | -0.041 | -0.008 | 28.761 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | TRP | 0 | -0.051 | -0.034 | 31.337 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | ARG | 1 | 0.918 | 0.982 | 28.598 | -10.286 | -10.286 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | PRO | 0 | 0.073 | 0.024 | 27.983 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ILE | 0 | -0.007 | 0.018 | 30.067 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | PHE | 0 | 0.002 | -0.017 | 32.683 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | ARG | 1 | 0.732 | 0.810 | 32.148 | -9.148 | -9.148 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLN | 0 | 0.032 | 0.012 | 28.736 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | ASN | 0 | -0.032 | 0.008 | 33.340 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | TRP | 0 | 0.033 | -0.013 | 31.181 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | ALA | 0 | 0.043 | 0.030 | 36.601 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | SER | 0 | -0.008 | -0.003 | 35.957 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | LEU | 0 | 0.032 | 0.027 | 32.407 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | GLN | 0 | 0.002 | 0.001 | 37.128 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | PRO | 0 | -0.014 | -0.022 | 40.081 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | TYR | 0 | 0.093 | 0.062 | 36.176 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | LYS | 1 | 0.912 | 1.000 | 38.762 | -8.022 | -8.022 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | LYS | 1 | 0.914 | 0.953 | 41.568 | -6.967 | -6.967 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | LEU | 0 | 0.090 | 0.050 | 42.822 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | SER | 0 | -0.043 | -0.064 | 41.212 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | VAL | 0 | 0.005 | -0.010 | 43.770 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | GLU | -1 | -0.964 | -0.979 | 46.614 | 6.268 | 6.268 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | VAL | 0 | 0.001 | 0.000 | 45.880 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | VAL | 0 | -0.012 | 0.005 | 46.684 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | ARG | 1 | 0.951 | 0.970 | 49.489 | -6.340 | -6.340 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | ARG | 1 | 0.946 | 0.975 | 50.062 | -6.368 | -6.368 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLU | -1 | -0.842 | -0.904 | 49.522 | 6.376 | 6.376 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | HIS | 1 | 0.800 | 0.904 | 51.406 | -6.135 | -6.135 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | PRO | 0 | 0.077 | 0.029 | 55.101 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | PHE | 0 | 0.018 | 0.007 | 57.604 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | TRP | 0 | -0.087 | -0.034 | 49.691 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | ASP | -1 | -0.781 | -0.886 | 53.437 | 5.899 | 5.899 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | ASP | -1 | -0.901 | -0.967 | 51.905 | 5.990 | 5.990 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | GLN | 0 | -0.008 | -0.010 | 48.498 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | ARG | 1 | 0.973 | 0.994 | 48.500 | -5.764 | -5.764 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | VAL | 0 | -0.002 | -0.016 | 48.714 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 150 | GLU | -1 | -0.935 | -0.977 | 44.575 | 7.214 | 7.214 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 151 | GLN | 0 | -0.035 | 0.001 | 44.290 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 152 | GLU | -1 | -0.802 | -0.865 | 43.628 | 7.137 | 7.137 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 153 | ALA | 0 | -0.007 | -0.004 | 43.775 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 154 | LYS | 1 | 0.945 | 0.991 | 37.879 | -7.856 | -7.856 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 155 | ARG | 1 | 0.871 | 0.908 | 39.099 | -7.032 | -7.032 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 156 | ARG | 1 | 0.743 | 0.853 | 39.327 | -6.671 | -6.671 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 157 | PHE | 0 | 0.019 | 0.006 | 34.356 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 158 | GLU | -1 | -0.848 | -0.926 | 34.906 | 9.024 | 9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 159 | LYS | 1 | 0.937 | 0.989 | 34.266 | -7.717 | -7.717 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 160 | TYR | 0 | -0.008 | -0.017 | 34.985 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 161 | GLY | 0 | 0.026 | 0.016 | 33.563 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 162 | GLN | 0 | -0.012 | 0.000 | 29.708 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 163 | LEU | 0 | -0.031 | -0.002 | 30.185 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 164 | PHE | 0 | 0.001 | -0.017 | 31.338 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 165 | MET | 0 | -0.009 | 0.020 | 25.553 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 166 | GLU | -1 | -0.834 | -0.928 | 26.349 | 11.630 | 11.630 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 167 | GLU | -1 | -0.927 | -0.986 | 26.696 | 10.718 | 10.718 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 168 | THR | 0 | -0.015 | 0.001 | 25.715 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 169 | LEU | 0 | 0.031 | 0.031 | 19.859 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 170 | LYS | 1 | 0.868 | 0.932 | 22.661 | -10.636 | -10.636 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 171 | ALA | 0 | -0.013 | -0.003 | 24.712 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 172 | ALA | 0 | 0.035 | 0.007 | 21.542 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 173 | LYS | 1 | 0.879 | 0.951 | 18.186 | -15.846 | -15.846 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 174 | ARG | 1 | 0.925 | 0.971 | 20.935 | -11.358 | -11.358 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 175 | MET | 0 | -0.048 | -0.023 | 23.669 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 176 | ARG | 1 | 0.790 | 0.902 | 18.770 | -14.470 | -14.470 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 177 | PRO | 0 | 0.028 | 0.011 | 18.336 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 178 | ALA | 0 | 0.004 | 0.009 | 14.302 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 179 | ALA | 0 | -0.009 | 0.020 | 13.261 | 1.664 | 1.664 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 180 | ASN | 0 | -0.003 | -0.003 | 9.426 | -1.412 | -1.412 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 181 | TRP | 0 | -0.035 | -0.021 | 13.178 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 182 | GLY | 0 | 0.056 | 0.026 | 16.492 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 183 | TYR | 0 | -0.066 | -0.044 | 17.690 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 184 | TYR | 0 | 0.002 | -0.008 | 19.501 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 185 | ALA | 0 | -0.051 | -0.024 | 19.774 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 186 | TYR | 0 | -0.074 | 0.008 | 20.661 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 187 | PRO | 0 | 0.073 | 0.018 | 18.324 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 188 | TYR | 0 | 0.041 | 0.003 | 21.323 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 189 | CYS | 0 | -0.009 | 0.002 | 22.672 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 190 | TYR | 0 | -0.036 | -0.048 | 24.775 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 191 | ASN | 0 | 0.046 | 0.050 | 23.200 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 192 | LEU | 0 | -0.022 | -0.002 | 26.600 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 193 | THR | 0 | -0.057 | -0.016 | 29.256 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 194 | PRO | 0 | 0.005 | -0.012 | 31.594 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 195 | ASN | 0 | -0.001 | -0.007 | 33.139 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 196 | GLN | 0 | -0.033 | -0.010 | 29.176 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 197 | PRO | 0 | 0.023 | 0.017 | 30.969 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 198 | SER | 0 | 0.042 | 0.036 | 29.968 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 199 | ALA | 0 | 0.059 | 0.014 | 25.259 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 200 | GLN | 0 | -0.008 | -0.011 | 24.822 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 202 | GLU | -1 | -0.732 | -0.836 | 26.042 | 9.064 | 9.064 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 203 | ALA | 0 | 0.054 | 0.011 | 28.458 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 204 | THR | 0 | -0.011 | -0.008 | 29.694 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 205 | THR | 0 | -0.013 | -0.010 | 26.173 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 206 | MET | 0 | -0.021 | 0.005 | 23.752 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 207 | GLN | 0 | 0.019 | 0.013 | 26.128 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 208 | GLU | -1 | -0.862 | -0.934 | 28.759 | 9.376 | 9.376 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 209 | ASN | 0 | -0.062 | -0.040 | 23.298 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 210 | ASP | -1 | -0.796 | -0.872 | 24.383 | 11.833 | 11.833 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 211 | LYS | 1 | 0.885 | 0.949 | 25.744 | -9.327 | -9.327 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 212 | MET | 0 | -0.070 | -0.035 | 24.949 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 213 | SER | 0 | 0.087 | 0.042 | 23.519 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 214 | TRP | 0 | 0.006 | 0.005 | 23.617 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 215 | LEU | 0 | -0.023 | -0.003 | 21.878 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 216 | PHE | 0 | 0.032 | -0.001 | 19.273 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 217 | GLU | -1 | -0.688 | -0.822 | 18.642 | 15.589 | 15.589 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 218 | SER | 0 | -0.102 | -0.043 | 19.633 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 219 | GLU | -1 | -0.832 | -0.928 | 17.174 | 16.339 | 16.339 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 220 | ASP | -1 | -0.842 | -0.893 | 12.893 | 20.298 | 20.298 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 221 | VAL | 0 | -0.068 | -0.045 | 11.016 | 1.671 | 1.671 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 222 | LEU | 0 | 0.011 | 0.005 | 13.107 | -1.566 | -1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 223 | LEU | 0 | -0.045 | -0.016 | 13.854 | 1.201 | 1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 224 | PRO | 0 | 0.033 | 0.036 | 15.410 | -1.024 | -1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 225 | SER | 0 | 0.020 | 0.010 | 17.710 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 226 | VAL | 0 | -0.058 | -0.043 | 17.476 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 227 | TYR | 0 | 0.015 | 0.001 | 20.105 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 228 | LEU | 0 | 0.042 | 0.027 | 21.824 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 229 | ARG | 1 | 0.882 | 0.928 | 24.892 | -10.449 | -10.449 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 230 | TRP | 0 | 0.002 | -0.020 | 28.661 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 231 | ASN | 0 | -0.049 | -0.020 | 30.748 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 232 | LEU | 0 | -0.023 | -0.001 | 27.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 233 | THR | 0 | 0.021 | 0.018 | 30.369 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 234 | SER | 0 | 0.066 | 0.006 | 27.475 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 235 | GLY | 0 | 0.002 | 0.003 | 25.863 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 236 | GLU | -1 | -0.841 | -0.930 | 25.400 | 9.862 | 9.862 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 237 | ARG | 1 | 0.831 | 0.912 | 24.454 | -10.394 | -10.394 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 238 | VAL | 0 | 0.043 | 0.019 | 20.034 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 239 | GLY | 0 | -0.016 | -0.013 | 20.995 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 240 | LEU | 0 | -0.047 | -0.012 | 22.583 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 241 | VAL | 0 | 0.030 | 0.003 | 17.158 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 242 | GLY | 0 | 0.014 | 0.004 | 17.836 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 243 | GLY | 0 | -0.019 | -0.008 | 18.452 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 244 | ARG | 1 | 0.851 | 0.906 | 19.651 | -12.465 | -12.465 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 245 | VAL | 0 | 0.043 | 0.026 | 13.197 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 246 | LYS | 1 | 0.946 | 0.978 | 15.395 | -12.409 | -12.409 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 247 | GLU | -1 | -0.740 | -0.872 | 17.042 | 12.685 | 12.685 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 248 | ALA | 0 | 0.024 | 0.011 | 15.213 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 249 | LEU | 0 | -0.004 | -0.008 | 10.396 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 250 | ARG | 1 | 0.686 | 0.817 | 14.199 | -12.443 | -12.443 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 251 | ILE | 0 | 0.016 | 0.019 | 17.511 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 252 | ALA | 0 | 0.055 | 0.019 | 12.910 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 253 | ARG | 1 | 0.868 | 0.939 | 9.916 | -19.095 | -19.095 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 254 | GLN | 0 | -0.026 | -0.011 | 15.127 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 255 | MET | 0 | -0.117 | -0.034 | 16.412 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 256 | THR | 0 | 0.003 | -0.017 | 17.567 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 257 | THR | 0 | -0.099 | -0.066 | 19.225 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 258 | SER | 0 | -0.029 | -0.022 | 14.084 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 259 | ARG | 1 | 0.959 | 0.988 | 4.755 | -35.432 | -35.374 | -0.001 | -0.001 | -0.056 | 0.000 |
250 | A | 260 | LYS | 1 | 0.860 | 0.942 | 12.050 | -17.936 | -17.936 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 261 | LYS | 1 | 0.956 | 0.981 | 5.126 | -47.046 | -47.046 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 262 | VAL | 0 | -0.027 | -0.015 | 9.429 | -2.354 | -2.354 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 263 | LEU | 0 | -0.006 | 0.002 | 7.488 | 1.639 | 1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 264 | PRO | 0 | -0.009 | -0.013 | 11.227 | -1.487 | -1.487 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 265 | TYR | 0 | 0.028 | 0.004 | 14.331 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 266 | TYR | 0 | -0.021 | -0.044 | 15.798 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 267 | TRP | 0 | -0.014 | -0.004 | 17.641 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 268 | TYR | 0 | 0.029 | 0.009 | 20.246 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 269 | LYS | 1 | 0.841 | 0.929 | 21.769 | -11.562 | -11.562 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 270 | TYR | 0 | -0.093 | -0.071 | 25.131 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 271 | GLN | 0 | 0.029 | -0.001 | 26.743 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 272 | ASP | -1 | -0.837 | -0.898 | 28.531 | 9.688 | 9.688 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 273 | ARG | 1 | 0.905 | 0.942 | 30.895 | -9.663 | -9.663 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 274 | ARG | 1 | 0.933 | 0.931 | 29.295 | -10.329 | -10.329 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 275 | ASP | -1 | -0.923 | -0.944 | 29.935 | 9.395 | 9.395 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 276 | THR | 0 | -0.106 | -0.053 | 29.410 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 277 | ASP | -1 | -0.767 | -0.870 | 25.148 | 11.625 | 11.625 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 278 | LEU | 0 | -0.004 | -0.015 | 20.948 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 279 | SER | 0 | 0.010 | 0.030 | 24.626 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 280 | ARG | 1 | 1.036 | 1.006 | 21.948 | -12.391 | -12.391 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 281 | ALA | 0 | 0.004 | 0.002 | 22.295 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 282 | ASP | -1 | -0.790 | -0.855 | 22.751 | 11.898 | 11.898 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 283 | LEU | 0 | -0.004 | 0.017 | 18.152 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 284 | GLU | -1 | -0.884 | -0.958 | 17.983 | 14.700 | 14.700 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 285 | ALA | 0 | -0.025 | -0.001 | 17.726 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 286 | THR | 0 | -0.052 | -0.031 | 18.445 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 287 | LEU | 0 | 0.014 | 0.001 | 13.748 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 288 | ARG | 1 | 1.000 | 0.994 | 13.405 | -14.491 | -14.491 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 289 | LYS | 1 | 0.919 | 0.979 | 14.008 | -14.549 | -14.549 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 290 | ILE | 0 | -0.020 | -0.021 | 10.867 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 291 | THR | 0 | 0.032 | 0.010 | 9.321 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 292 | ASP | -1 | -0.915 | -0.948 | 9.547 | 18.414 | 18.414 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 293 | LEU | 0 | -0.165 | -0.080 | 11.960 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 294 | GLY | 0 | -0.011 | -0.005 | 7.891 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 295 | ALA | 0 | -0.054 | -0.013 | 7.647 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 296 | ASP | -1 | -0.818 | -0.913 | 5.220 | 32.780 | 32.780 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 297 | GLY | 0 | 0.054 | 0.025 | 5.351 | 5.520 | 5.520 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 298 | PHE | 0 | -0.060 | -0.044 | 7.783 | -3.158 | -3.158 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 299 | ILE | 0 | 0.018 | 0.015 | 10.683 | 1.466 | 1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 300 | ILE | 0 | 0.007 | 0.011 | 13.300 | -1.639 | -1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 301 | TRP | 0 | 0.005 | -0.002 | 15.721 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 302 | GLY | 0 | 0.007 | -0.022 | 19.120 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 303 | SER | 0 | -0.018 | 0.012 | 22.555 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 304 | SER | 0 | 0.062 | 0.003 | 26.097 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 305 | ASP | -1 | -0.943 | -0.970 | 28.314 | 9.855 | 9.855 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 306 | ASP | -1 | -0.861 | -0.915 | 27.260 | 10.605 | 10.605 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 307 | ILE | 0 | -0.016 | -0.020 | 24.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 308 | ASN | 0 | 0.024 | 0.015 | 28.869 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 309 | THR | 0 | 0.009 | 0.001 | 31.762 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 310 | LYS | 1 | 1.009 | 1.001 | 31.994 | -8.812 | -8.812 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 311 | ALA | 0 | 0.007 | -0.002 | 32.363 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 312 | LYS | 1 | 0.914 | 0.970 | 30.377 | -9.423 | -9.423 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 314 | LEU | 0 | -0.012 | -0.011 | 27.520 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 315 | GLN | 0 | 0.028 | 0.029 | 28.332 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 316 | PHE | 0 | 0.037 | 0.023 | 20.503 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 317 | ARG | 1 | 0.904 | 0.950 | 23.885 | -12.617 | -12.617 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 318 | GLU | -1 | -0.932 | -0.950 | 24.197 | 10.716 | 10.716 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 319 | TYR | 0 | 0.001 | -0.012 | 21.952 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 320 | LEU | 0 | -0.039 | -0.016 | 17.717 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 321 | ASN | 0 | -0.037 | -0.051 | 20.182 | 1.195 | 1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 322 | ASN | 0 | -0.005 | 0.009 | 22.030 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 323 | GLU | -1 | -0.933 | -0.970 | 21.826 | 12.348 | 12.348 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 324 | LEU | 0 | -0.021 | -0.003 | 17.029 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 325 | GLY | 0 | 0.036 | 0.019 | 16.079 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 326 | PRO | 0 | -0.011 | -0.009 | 15.413 | 1.273 | 1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 327 | ALA | 0 | 0.015 | 0.013 | 16.274 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 328 | VAL | 0 | 0.004 | -0.001 | 11.217 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 329 | LYS | 1 | 0.964 | 0.978 | 11.618 | -18.703 | -18.703 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 330 | ARG | 1 | 0.875 | 0.928 | 12.281 | -14.915 | -14.915 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 331 | ILE | 0 | -0.054 | -0.002 | 12.903 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 332 | ALA | 0 | -0.008 | -0.009 | 9.122 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 333 | LEU | 0 | -0.039 | 0.015 | 6.027 | 2.928 | 2.928 | 0.000 | 0.000 | 0.000 | 0.000 |