![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QVM1Y
Calculation Name: 3G87-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3G87
Chain ID: A
UniProt ID: Q3JF88
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 290 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4046098.385322 |
---|---|
FMO2-HF: Nuclear repulsion | 3934547.289723 |
FMO2-HF: Total energy | -111551.095599 |
FMO2-MP2: Total energy | -111874.778431 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034629/ligand_interaction/ligand_F034629.png)
Ligand Interaction
![ligand interaction](./Kdata/F034629/ligand_interaction/ligand_interaction_F034629.png)
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:4:SER)
Summations of interaction energy for
fragment #1(A:4:SER)
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. |
-24.239 | -19.198 | 7.541 | -6.365 | -6.216 | -0.05 |
Interaction energy analysis for fragmet #1(A:4:SER)
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 | 6 | LEU | 0 | 0.035 | 0.044 | 3.906 | -1.477 | -0.265 | -0.012 | -0.488 | -0.711 | 0.001 |
4 | A | 7 | ASN | 0 | 0.086 | 0.027 | 4.821 | -1.383 | -1.319 | -0.001 | -0.009 | -0.054 | 0.000 |
5 | A | 8 | THR | 0 | -0.036 | -0.011 | 6.278 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | PHE | 0 | 0.003 | 0.014 | 8.370 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | MET | 0 | -0.035 | -0.016 | 10.900 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | PHE | 0 | 0.024 | 0.013 | 13.724 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | PRO | 0 | 0.040 | 0.026 | 17.148 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLY | 0 | 0.036 | 0.018 | 19.409 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLN | 0 | 0.004 | -0.022 | 22.964 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLY | 0 | -0.068 | -0.034 | 25.464 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | SER | 0 | -0.030 | -0.004 | 21.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLN | 0 | 0.081 | 0.038 | 23.332 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ALA | 0 | 0.001 | -0.019 | 25.618 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LYS | 1 | 0.933 | 0.974 | 27.146 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLY | 0 | -0.016 | -0.010 | 27.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | MET | 0 | -0.066 | 0.002 | 23.895 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLY | 0 | 0.039 | 0.001 | 23.201 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | GLY | 0 | 0.011 | 0.006 | 23.787 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | 0.017 | -0.018 | 24.837 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.002 | 0.005 | 20.133 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | PHE | 0 | -0.025 | -0.012 | 24.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.868 | -0.922 | 27.669 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ARG | 1 | 0.724 | 0.844 | 19.298 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | PHE | 0 | -0.015 | -0.010 | 21.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ALA | 0 | 0.025 | 0.017 | 26.865 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ASP | -1 | -0.875 | -0.938 | 30.252 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | LEU | 0 | -0.027 | -0.007 | 24.752 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | THR | 0 | -0.005 | -0.033 | 29.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | 0.017 | 0.022 | 30.571 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | GLN | 0 | 0.018 | 0.001 | 30.289 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ALA | 0 | -0.036 | -0.030 | 30.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ASP | -1 | -0.810 | -0.920 | 32.244 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ALA | 0 | -0.050 | -0.021 | 35.443 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | VAL | 0 | -0.070 | -0.023 | 33.448 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | LEU | 0 | -0.066 | -0.035 | 32.094 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | -0.017 | 0.006 | 36.494 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | TYR | 0 | -0.031 | -0.035 | 34.123 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | SER | 0 | -0.008 | 0.006 | 35.463 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ILE | 0 | 0.049 | 0.009 | 29.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ARG | 1 | 1.000 | 1.005 | 30.289 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | 0.012 | 0.012 | 31.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | LEU | 0 | -0.036 | -0.006 | 32.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | CYS | 0 | -0.017 | -0.004 | 27.983 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | VAL | 0 | -0.043 | -0.003 | 28.457 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ASP | -1 | -0.869 | -0.946 | 30.497 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ASP | -1 | -0.852 | -0.937 | 32.866 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | PRO | 0 | -0.033 | -0.033 | 34.810 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | ARG | 1 | 0.836 | 0.912 | 38.445 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ASP | -1 | -0.949 | -0.951 | 36.315 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLU | -1 | -0.886 | -0.950 | 36.088 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | LEU | 0 | 0.009 | 0.011 | 29.380 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.011 | 0.048 | 31.570 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ARG | 1 | 0.907 | 0.965 | 33.130 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | THR | 0 | 0.038 | 0.019 | 31.845 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLN | 0 | 0.085 | 0.029 | 33.031 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | PHE | 0 | -0.015 | -0.010 | 33.729 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | -0.067 | -0.100 | 28.450 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLN | 0 | 0.031 | 0.012 | 28.407 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | PRO | 0 | 0.036 | 0.014 | 27.878 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.053 | 0.031 | 28.283 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | LEU | 0 | -0.003 | -0.002 | 23.444 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | -0.019 | 0.019 | 23.482 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | VAL | 0 | 0.049 | 0.025 | 23.591 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | VAL | 0 | 0.044 | 0.018 | 21.521 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | -0.065 | -0.034 | 19.646 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ALA | 0 | 0.003 | -0.007 | 19.067 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | LEU | 0 | 0.000 | 0.009 | 20.143 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | THR | 0 | -0.023 | -0.020 | 15.894 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | TYR | 0 | -0.013 | -0.006 | 14.836 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | TYR | 0 | 0.040 | 0.007 | 16.111 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ALA | 0 | -0.003 | -0.001 | 17.927 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | LYS | 1 | 0.931 | 0.973 | 8.475 | 2.037 | 2.037 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | CYS | 0 | -0.079 | -0.049 | 13.523 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLU | -1 | -0.921 | -0.960 | 14.854 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ASP | -1 | -0.820 | -0.874 | 15.273 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | SER | 0 | -0.101 | -0.047 | 10.366 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLY | 0 | 0.037 | 0.013 | 11.512 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLU | -1 | -0.974 | -0.979 | 6.709 | -3.382 | -3.382 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | THR | 0 | 0.007 | -0.002 | 9.929 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | PRO | 0 | -0.097 | -0.036 | 9.593 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.779 | -0.891 | 8.428 | -1.756 | -1.756 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | PHE | 0 | -0.069 | -0.051 | 9.972 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | LEU | 0 | 0.028 | 0.024 | 12.114 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ALA | 0 | 0.001 | -0.001 | 14.548 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | GLY | 0 | 0.029 | 0.005 | 15.878 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | HIS | 0 | -0.062 | -0.029 | 18.528 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | SER | 0 | 0.027 | -0.017 | 20.675 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.067 | -0.022 | 24.020 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLY | 0 | 0.071 | 0.024 | 20.533 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLU | -1 | -0.831 | -0.895 | 20.287 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | PHE | 0 | -0.011 | -0.013 | 21.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASN | 0 | 0.027 | -0.002 | 19.559 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | 0.013 | 0.022 | 17.843 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | LEU | 0 | 0.024 | -0.010 | 18.827 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LEU | 0 | -0.060 | -0.018 | 21.416 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ALA | 0 | 0.006 | 0.006 | 16.491 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ALA | 0 | -0.014 | 0.011 | 18.120 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLY | 0 | 0.019 | 0.014 | 19.642 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | CYS | 0 | -0.071 | -0.023 | 22.723 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | PHE | 0 | -0.035 | -0.024 | 24.993 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ASP | -1 | -0.796 | -0.891 | 25.503 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PHE | 0 | 0.021 | 0.003 | 25.060 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.843 | -0.935 | 26.886 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | THR | 0 | -0.086 | -0.043 | 29.846 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | GLY | 0 | 0.051 | 0.028 | 27.202 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | LEU | 0 | 0.003 | 0.018 | 28.266 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LYS | 1 | 0.960 | 0.970 | 29.905 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | LEU | 0 | -0.082 | -0.031 | 29.103 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | VAL | 0 | 0.004 | -0.004 | 27.443 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.054 | 0.030 | 30.722 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.896 | 0.968 | 34.002 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | ARG | 1 | 0.834 | 0.902 | 27.613 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ALA | 0 | -0.015 | 0.000 | 32.278 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLU | -1 | -0.870 | -0.927 | 33.868 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LEU | 0 | -0.040 | -0.020 | 36.815 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | MET | 0 | -0.036 | -0.014 | 30.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | SER | 0 | -0.089 | -0.052 | 36.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLN | 0 | -0.069 | -0.035 | 38.000 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ALA | 0 | -0.047 | -0.009 | 38.450 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ARG | 1 | 0.931 | 0.971 | 40.508 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ASP | -1 | -0.895 | -0.955 | 42.563 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLY | 0 | -0.003 | 0.011 | 39.088 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ALA | 0 | -0.062 | -0.035 | 36.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | MET | 0 | 0.017 | 0.001 | 29.453 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ALA | 0 | 0.015 | 0.008 | 32.441 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.007 | 0.015 | 27.432 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | 0.012 | -0.003 | 28.815 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | VAL | 0 | -0.038 | -0.016 | 25.734 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ASN | 0 | -0.046 | -0.051 | 26.557 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ALA | 0 | 0.035 | 0.027 | 28.334 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | SER | 0 | -0.002 | 0.004 | 27.975 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ARG | 1 | 1.003 | 0.986 | 26.762 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | GLU | -1 | -0.884 | -0.944 | 29.933 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLN | 0 | -0.072 | -0.030 | 32.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ILE | 0 | 0.002 | 0.010 | 30.076 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.844 | -0.942 | 32.878 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ARG | 1 | 0.916 | 0.974 | 35.710 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | THR | 0 | -0.044 | -0.027 | 37.239 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | LEU | 0 | -0.035 | -0.026 | 35.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ASP | -1 | -0.908 | -0.952 | 39.389 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLU | -1 | -0.921 | -0.962 | 41.815 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | HIS | 0 | -0.097 | -0.048 | 42.150 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLY | 0 | 0.010 | 0.012 | 44.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LEU | 0 | -0.089 | -0.043 | 40.071 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | VAL | 0 | 0.042 | 0.021 | 40.872 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.920 | -0.933 | 41.027 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | THR | 0 | -0.038 | -0.049 | 36.352 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | ALA | 0 | 0.022 | 0.017 | 34.332 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ILE | 0 | -0.009 | -0.016 | 28.226 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ALA | 0 | 0.028 | 0.015 | 29.609 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ASN | 0 | -0.078 | -0.037 | 24.379 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ASP | -1 | -0.843 | -0.929 | 23.445 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASN | 0 | 0.013 | 0.011 | 20.749 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | THR | 0 | -0.001 | -0.015 | 18.261 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | PRO | 0 | 0.030 | 0.012 | 19.528 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.013 | 0.010 | 22.506 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLN | 0 | -0.050 | -0.030 | 21.200 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | LEU | 0 | 0.055 | 0.048 | 23.831 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | VAL | 0 | -0.029 | -0.002 | 26.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ILE | 0 | 0.027 | 0.041 | 28.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.034 | -0.036 | 32.175 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | GLY | 0 | 0.089 | 0.050 | 34.522 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | 0.027 | 0.021 | 38.173 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | ALA | 0 | 0.015 | 0.005 | 40.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | HIS | 0 | 0.050 | 0.009 | 41.561 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | GLU | -1 | -0.788 | -0.871 | 41.190 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ILE | 0 | 0.014 | 0.013 | 35.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | -0.078 | -0.048 | 38.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ARG | 1 | 0.897 | 0.939 | 41.415 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | ALA | 0 | 0.052 | 0.031 | 37.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLU | -1 | -0.977 | -0.964 | 37.923 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ALA | 0 | -0.003 | -0.017 | 38.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | -0.043 | -0.016 | 39.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | PHE | 0 | -0.053 | -0.021 | 34.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | GLN | 0 | 0.009 | -0.003 | 35.242 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | HIS | 1 | 0.883 | 0.911 | 36.201 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ASP | -1 | -0.864 | -0.904 | 35.436 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ARG | 1 | 0.900 | 0.952 | 27.669 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | VAL | 0 | -0.070 | -0.030 | 31.477 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | ARG | 1 | 0.985 | 0.987 | 27.085 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | TYR | 0 | 0.006 | -0.002 | 31.603 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | LEU | 0 | -0.019 | 0.002 | 28.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ARG | 1 | 1.026 | 1.023 | 32.193 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | LEU | 0 | -0.047 | -0.019 | 29.089 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | ASN | 0 | -0.020 | -0.027 | 32.321 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | THR | 0 | 0.050 | 0.026 | 32.952 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | SER | 0 | -0.008 | 0.001 | 35.547 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | GLY | 0 | 0.037 | 0.019 | 36.691 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | ALA | 0 | 0.006 | 0.015 | 35.381 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | PHE | 0 | 0.020 | -0.020 | 31.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | HIS | 0 | 0.023 | 0.030 | 27.690 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | SER | 0 | 0.077 | 0.037 | 31.361 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | LYS | 1 | 0.895 | 0.904 | 34.544 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | PHE | 0 | -0.007 | 0.000 | 37.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.032 | -0.008 | 34.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.979 | 0.993 | 36.502 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PRO | 0 | 0.008 | 0.004 | 38.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | ALA | 0 | 0.057 | 0.039 | 36.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | GLN | 0 | 0.017 | 0.008 | 33.955 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | GLN | 0 | 0.001 | -0.005 | 36.246 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | ALA | 0 | 0.032 | 0.022 | 39.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | PHE | 0 | -0.028 | -0.030 | 31.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | ALA | 0 | 0.016 | -0.007 | 35.584 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | -0.032 | -0.010 | 36.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | HIS | 0 | -0.014 | -0.005 | 35.290 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | 0.024 | 0.001 | 31.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLN | 0 | 0.003 | 0.010 | 35.623 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | SER | 0 | -0.040 | -0.005 | 38.155 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | PHE | 0 | -0.001 | 0.015 | 33.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | ARG | 1 | 0.804 | 0.885 | 33.875 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | LEU | 0 | 0.012 | 0.004 | 28.282 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | -0.007 | 0.016 | 26.874 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | ASP | -1 | -0.799 | -0.907 | 25.896 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | PRO | 0 | -0.045 | -0.044 | 21.013 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ALA | 0 | -0.011 | 0.004 | 20.147 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ILE | 0 | 0.001 | 0.007 | 14.175 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | PRO | 0 | -0.012 | -0.013 | 15.578 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | VAL | 0 | 0.043 | 0.027 | 16.195 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ILE | 0 | -0.071 | -0.038 | 15.377 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | SER | 0 | 0.002 | 0.011 | 18.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ASN | 0 | -0.009 | -0.038 | 20.506 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | VAL | 0 | 0.033 | 0.045 | 22.673 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | SER | 0 | 0.028 | 0.000 | 23.814 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ALA | 0 | -0.010 | 0.013 | 20.300 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | ARG | 1 | 0.888 | 0.931 | 19.803 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | PRO | 0 | -0.001 | -0.004 | 18.459 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | TYR | 0 | -0.042 | -0.015 | 20.397 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | GLU | -1 | -0.957 | -0.962 | 23.305 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ASN | 0 | 0.017 | 0.004 | 25.679 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | GLY | 0 | 0.003 | -0.004 | 27.559 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | ARG | 1 | 0.850 | 0.931 | 28.416 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | VAL | 0 | 0.062 | 0.030 | 25.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | SER | 0 | 0.033 | 0.005 | 28.111 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | GLU | -1 | -0.917 | -0.953 | 31.046 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLY | 0 | -0.008 | -0.011 | 27.375 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | LEU | 0 | 0.003 | 0.001 | 26.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | -0.027 | -0.025 | 28.487 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | GLN | 0 | -0.028 | -0.021 | 30.326 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | GLN | 0 | 0.020 | 0.013 | 24.466 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ILE | 0 | -0.010 | -0.004 | 28.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | ALA | 0 | -0.049 | -0.026 | 31.233 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | SER | 0 | -0.044 | -0.002 | 29.257 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | PRO | 0 | 0.009 | -0.005 | 27.541 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | VAL | 0 | -0.036 | -0.005 | 22.315 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | ARG | 1 | 0.778 | 0.840 | 22.556 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | TRP | 0 | 0.029 | 0.019 | 14.740 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | CYS | 0 | 0.005 | 0.013 | 17.534 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | GLU | -1 | -0.801 | -0.876 | 17.341 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | SER | 0 | 0.009 | 0.000 | 17.085 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | ILE | 0 | 0.013 | 0.018 | 11.920 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | ARG | 1 | 0.865 | 0.904 | 13.142 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | TYR | 0 | 0.002 | 0.008 | 14.995 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | 0.032 | 0.012 | 10.755 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.069 | -0.042 | 9.290 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ALA | 0 | -0.008 | -0.003 | 11.102 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | LEU | 0 | 0.057 | 0.033 | 12.969 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | ALA | 0 | -0.017 | -0.017 | 7.981 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | ALA | 0 | -0.008 | 0.010 | 10.061 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | GLU | -1 | -0.990 | -0.984 | 11.405 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | ARG | 1 | 0.893 | 0.942 | 11.802 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | GLY | 0 | -0.029 | 0.006 | 11.030 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | GLU | -1 | -0.911 | -0.968 | 7.517 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | ALA | 0 | -0.081 | -0.033 | 2.699 | -0.582 | -0.014 | 0.273 | -0.272 | -0.570 | 0.001 |
266 | A | 269 | ILE | 0 | 0.050 | 0.014 | 4.004 | -0.919 | -0.662 | 0.000 | -0.070 | -0.187 | 0.000 |
267 | A | 270 | GLU | -1 | -0.929 | -0.950 | 1.963 | -18.427 | -15.585 | 7.272 | -5.495 | -4.619 | -0.052 |
268 | A | 271 | PHE | 0 | -0.010 | -0.034 | 3.752 | 0.303 | 0.401 | 0.009 | -0.031 | -0.075 | 0.000 |
269 | A | 272 | THR | 0 | 0.045 | 0.016 | 6.910 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | GLU | -1 | -0.792 | -0.860 | 9.019 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | LEU | 0 | -0.022 | -0.018 | 11.829 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | GLY | 0 | 0.065 | 0.009 | 14.759 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | HIS | 0 | -0.089 | -0.028 | 17.360 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | GLY | 0 | 0.000 | 0.001 | 18.928 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | ASP | -1 | -0.816 | -0.914 | 15.045 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | VAL | 0 | -0.029 | -0.027 | 16.422 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | LEU | 0 | -0.015 | -0.026 | 14.757 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | THR | 0 | -0.004 | -0.024 | 11.082 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | ARG | 1 | 0.866 | 0.934 | 12.880 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | LEU | 0 | -0.045 | -0.019 | 15.629 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | VAL | 0 | 0.040 | 0.022 | 9.514 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | HIS | 0 | -0.016 | -0.007 | 11.900 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | THR | 0 | -0.060 | -0.032 | 12.812 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | ILE | 0 | 0.013 | -0.007 | 14.164 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | ARG | 1 | 0.859 | 0.924 | 5.416 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | ARG | 1 | 0.926 | 0.992 | 12.791 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 290 | GLN | 0 | -0.047 | -0.022 | 15.062 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 291 | THR | 0 | 0.017 | 0.004 | 14.855 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 292 | PRO | 0 | 0.014 | 0.032 | 15.152 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 293 | ALA | 0 | 0.039 | 0.014 | 12.349 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |