FMODB ID: K29M3
Calculation Name: 5F1S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5F1S
Chain ID: A
UniProt ID: A0A060
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 202 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2115822.8128 |
---|---|
FMO2-HF: Nuclear repulsion | 2033307.844342 |
FMO2-HF: Total energy | -82514.968458 |
FMO2-MP2: Total energy | -82749.955045 |
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:1:ARG)
Summations of interaction energy for
fragment #1(A:1:ARG)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-110.181 | -107.596 | 14.261 | -7.481 | -9.364 | -0.04 |
Interaction energy analysis for fragmet #1(A:1:ARG)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | THR | 0 | -0.067 | -0.028 | 2.540 | -9.566 | -7.090 | 1.390 | -1.041 | -2.825 | 0.001 |
4 | A | 4 | THR | 0 | 0.001 | -0.023 | 4.926 | 4.743 | 4.815 | -0.001 | -0.003 | -0.067 | 0.000 |
5 | A | 5 | VAL | 0 | -0.025 | -0.004 | 7.871 | -2.308 | -2.308 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.019 | 0.009 | 10.454 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.851 | -0.927 | 11.871 | -20.303 | -20.303 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LEU | 0 | -0.026 | -0.009 | 15.122 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | -0.008 | -0.007 | 17.973 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | VAL | 0 | -0.015 | -0.005 | 21.676 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.038 | -0.005 | 23.987 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.811 | -0.919 | 27.784 | -9.957 | -9.957 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLY | 0 | 0.028 | 0.010 | 29.486 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ARG | 1 | 0.795 | 0.900 | 26.227 | 10.637 | 10.637 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | 0.039 | 0.006 | 24.279 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.032 | -0.004 | 19.358 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | 0.005 | -0.003 | 17.510 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | 0.005 | 0.003 | 12.879 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.001 | 0.016 | 10.968 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | CYS | 0 | -0.014 | 0.028 | 8.759 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | HIS | 0 | 0.061 | 0.024 | 6.013 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | TYR | 0 | -0.030 | -0.044 | 4.572 | -5.039 | -4.842 | -0.001 | -0.059 | -0.137 | 0.000 |
23 | A | 23 | GLY | 0 | 0.033 | 0.025 | 3.738 | 0.703 | 1.232 | 0.004 | -0.153 | -0.380 | 0.000 |
24 | A | 24 | PRO | 0 | 0.031 | 0.005 | 4.327 | 2.048 | 2.160 | 0.000 | -0.019 | -0.092 | 0.000 |
25 | A | 25 | GLN | 0 | -0.003 | -0.006 | 5.032 | 1.471 | 1.471 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | TYR | 0 | -0.010 | -0.017 | 2.453 | 0.029 | 1.209 | 1.610 | -1.152 | -1.638 | 0.010 |
27 | A | 27 | ALA | 0 | 0.027 | 0.019 | 7.902 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | SER | 0 | -0.001 | -0.005 | 11.248 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | TYR | 0 | -0.046 | -0.006 | 10.009 | 0.999 | 0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | VAL | 0 | 0.019 | 0.024 | 12.154 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LYS | 1 | 0.791 | 0.886 | 9.504 | 19.053 | 19.053 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TYR | 0 | -0.019 | -0.022 | 10.864 | 1.468 | 1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TRP | 0 | 0.025 | 0.001 | 12.759 | -1.522 | -1.522 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | CYS | 0 | -0.107 | -0.029 | 14.590 | 1.810 | 1.810 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ARG | 1 | 0.890 | 0.947 | 16.397 | 12.478 | 12.478 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.042 | 0.009 | 18.609 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | 0.007 | 0.001 | 17.511 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.013 | 0.008 | 17.072 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LYS | 1 | 0.945 | 0.974 | 11.651 | 19.683 | 19.683 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.887 | -0.951 | 14.894 | -17.531 | -17.531 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | -0.055 | -0.026 | 16.976 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | THR | 0 | 0.013 | 0.009 | 18.726 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | SER | 0 | -0.001 | -0.015 | 16.949 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | LEU | 0 | -0.015 | -0.010 | 18.667 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | -0.055 | -0.035 | 17.933 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ARG | 1 | 0.778 | 0.825 | 16.727 | 13.413 | 13.413 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | SER | 0 | 0.003 | 0.002 | 15.420 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ASP | -1 | -0.810 | -0.881 | 17.452 | -13.277 | -13.277 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.025 | 0.004 | 19.770 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | PRO | 0 | -0.009 | -0.005 | 22.558 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ARG | 1 | 0.970 | 0.986 | 21.407 | 12.354 | 12.354 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | LYS | 1 | 1.005 | 1.016 | 24.493 | 11.952 | 11.952 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | VAL | 0 | -0.051 | -0.034 | 20.374 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | VAL | 0 | -0.007 | -0.011 | 21.573 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | MET | 0 | -0.010 | 0.017 | 14.320 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | PHE | 0 | -0.025 | -0.016 | 17.365 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | ASP | -1 | -0.737 | -0.855 | 13.078 | -20.265 | -20.265 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | ASP | -1 | -0.839 | -0.900 | 14.393 | -15.775 | -15.775 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | PRO | 0 | 0.024 | -0.010 | 12.829 | -1.024 | -1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | VAL | 0 | -0.057 | -0.019 | 12.821 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | GLN | 0 | -0.062 | -0.039 | 13.570 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | GLN | 0 | -0.090 | -0.027 | 7.366 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | VAL | 0 | 0.021 | 0.004 | 8.692 | -3.217 | -3.217 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | PHE | 0 | -0.026 | -0.001 | 9.038 | 1.961 | 1.961 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | THR | 0 | 0.000 | -0.004 | 12.295 | -1.386 | -1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | VAL | 0 | -0.001 | -0.011 | 14.382 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | THR | 0 | -0.026 | -0.012 | 16.832 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | MET | 0 | 0.011 | 0.024 | 19.905 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | THR | 0 | 0.003 | -0.013 | 22.267 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | GLU | -1 | -0.955 | -0.968 | 25.793 | -9.985 | -9.985 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | LEU | 0 | -0.003 | 0.019 | 22.427 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | GLN | 0 | 0.039 | 0.005 | 26.968 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | LYS | 1 | 0.954 | 0.991 | 27.854 | 9.615 | 9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | GLU | -1 | -0.884 | -0.937 | 28.116 | -10.542 | -10.542 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | ASP | -1 | -0.871 | -0.925 | 24.481 | -12.201 | -12.201 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | SER | 0 | -0.042 | -0.019 | 23.631 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | GLY | 0 | -0.015 | -0.011 | 21.892 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | TRP | 0 | -0.033 | 0.005 | 13.752 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | TYR | 0 | -0.019 | -0.038 | 16.209 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | TRP | 0 | -0.021 | -0.025 | 10.296 | -1.919 | -1.919 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | GLY | 0 | 0.027 | 0.006 | 8.764 | -1.739 | -1.739 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | VAL | 0 | 0.003 | 0.001 | 6.153 | 1.022 | 1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | GLU | -1 | -0.865 | -0.901 | 8.586 | -15.287 | -15.287 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | VAL | 0 | -0.009 | -0.009 | 7.146 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | GLY | 0 | -0.011 | 0.005 | 10.432 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | GLY | 0 | -0.011 | -0.014 | 11.363 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | VAL | 0 | 0.007 | 0.007 | 5.451 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | TRP | 0 | 0.004 | 0.009 | 6.919 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | SER | 0 | 0.060 | 0.019 | 6.492 | -2.586 | -2.586 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | ALA | 0 | -0.001 | 0.005 | 6.749 | -1.235 | -1.235 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | ASP | -1 | -0.886 | -0.942 | 2.847 | -48.760 | -46.828 | 0.220 | -0.924 | -1.228 | -0.004 |
92 | A | 102 | VAL | 0 | -0.049 | -0.026 | 1.851 | -11.882 | -15.901 | 11.040 | -4.100 | -2.922 | -0.047 |
93 | A | 103 | THR | 0 | -0.050 | -0.045 | 4.431 | 4.695 | 4.801 | -0.001 | -0.030 | -0.075 | 0.000 |
94 | A | 104 | ALA | 0 | -0.005 | 0.009 | 5.818 | -4.041 | -4.041 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | SER | 0 | -0.013 | -0.001 | 7.973 | 2.499 | 2.499 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | LEU | 0 | -0.022 | -0.011 | 11.124 | -1.529 | -1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | HIS | 0 | -0.020 | -0.020 | 13.634 | 1.880 | 1.880 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | ILE | 0 | 0.003 | 0.003 | 17.032 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | ASN | 0 | 0.011 | 0.000 | 19.756 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | VAL | 0 | 0.019 | 0.014 | 22.743 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | ILE | 0 | -0.021 | -0.012 | 25.728 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | GLN | 0 | -0.022 | -0.038 | 28.234 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | GLY | 0 | 0.036 | 0.013 | 31.905 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LEU | 0 | 0.001 | -0.002 | 32.705 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | SER | 0 | -0.019 | -0.011 | 27.575 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | VAL | 0 | 0.016 | 0.005 | 29.335 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | VAL | 0 | -0.018 | 0.009 | 27.282 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ASN | 0 | 0.028 | 0.003 | 27.369 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | SER | 0 | 0.016 | 0.012 | 29.331 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | MET | 0 | -0.022 | 0.003 | 31.046 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | VAL | 0 | 0.013 | 0.002 | 32.264 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | SER | 0 | 0.001 | -0.004 | 34.918 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | GLY | 0 | 0.014 | 0.001 | 37.103 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | GLU | -1 | -0.828 | -0.869 | 39.907 | -7.121 | -7.121 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | GLU | -1 | -0.778 | -0.881 | 43.088 | -6.358 | -6.358 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | GLY | 0 | -0.031 | -0.012 | 46.325 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | THR | 0 | -0.079 | -0.042 | 42.897 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | SER | 0 | -0.008 | -0.024 | 42.850 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | VAL | 0 | -0.034 | -0.009 | 38.150 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | THR | 0 | -0.015 | -0.008 | 36.064 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | VAL | 0 | -0.004 | 0.006 | 34.996 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | GLN | 0 | 0.001 | -0.008 | 31.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | CYS | 0 | -0.029 | 0.023 | 32.572 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | LEU | 0 | -0.010 | -0.005 | 28.256 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | TYR | 0 | -0.024 | -0.046 | 32.284 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | SER | 0 | 0.027 | 0.028 | 31.466 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | GLN | 0 | 0.003 | -0.024 | 32.698 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | GLY | 0 | -0.008 | -0.004 | 34.852 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 139 | TYR | 0 | -0.036 | -0.024 | 35.445 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 140 | ARG | 1 | 0.863 | 0.924 | 33.792 | 9.249 | 9.249 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 141 | GLN | 0 | 0.009 | -0.001 | 39.620 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 142 | HIS | 0 | -0.041 | 0.002 | 41.424 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 143 | GLU | -1 | -0.896 | -0.926 | 43.201 | -6.807 | -6.807 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 144 | LYS | 1 | 0.755 | 0.847 | 39.194 | 7.712 | 7.712 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 145 | ARG | 1 | 0.900 | 0.940 | 41.931 | 7.522 | 7.522 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 146 | TRP | 0 | 0.048 | 0.018 | 38.006 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | CYS | 0 | -0.116 | -0.042 | 42.433 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 148 | ARG | 1 | 0.935 | 0.958 | 42.736 | 6.744 | 6.744 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 149 | SER | 0 | -0.028 | -0.032 | 41.409 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 150 | GLY | 0 | -0.015 | -0.006 | 43.546 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 151 | ASP | -1 | -0.837 | -0.897 | 46.456 | -6.113 | -6.113 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 152 | TRP | 0 | 0.007 | 0.005 | 45.960 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 153 | SER | 0 | -0.110 | -0.062 | 49.347 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 154 | SER | 0 | -0.012 | -0.016 | 47.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | LEU | 0 | 0.038 | 0.030 | 46.497 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | VAL | 0 | 0.011 | -0.014 | 45.965 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | THR | 0 | -0.041 | 0.000 | 43.718 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | ASP | -1 | -0.787 | -0.898 | 46.984 | -6.411 | -6.411 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | GLY | 0 | -0.022 | -0.020 | 48.050 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | GLU | -1 | -0.928 | -0.949 | 48.343 | -6.363 | -6.363 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | GLY | 0 | -0.025 | -0.008 | 44.725 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | ARG | 1 | 0.836 | 0.895 | 44.637 | 6.458 | 6.458 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | TYR | 0 | 0.011 | -0.030 | 46.840 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | GLU | -1 | -0.887 | -0.938 | 47.594 | -6.489 | -6.489 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | ASP | -1 | -0.767 | -0.835 | 49.967 | -6.174 | -6.174 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | GLN | 0 | -0.031 | -0.036 | 51.237 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | ALA | 0 | -0.028 | -0.006 | 49.242 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | VAL | 0 | -0.012 | -0.006 | 44.651 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | GLU | -1 | -0.920 | -0.958 | 44.988 | -6.964 | -6.964 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ILE | 0 | -0.056 | -0.025 | 41.794 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | ARG | 1 | 0.978 | 0.993 | 41.627 | 7.629 | 7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | ASP | -1 | -0.723 | -0.846 | 39.773 | -8.243 | -8.243 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | ASP | -1 | -0.808 | -0.887 | 35.932 | -8.760 | -8.760 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | LEU | 0 | -0.013 | -0.003 | 39.568 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | THR | 0 | -0.046 | -0.023 | 35.775 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | LYS | 1 | 0.833 | 0.916 | 31.375 | 9.265 | 9.265 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | ALA | 0 | 0.029 | 0.006 | 33.103 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | PHE | 0 | 0.012 | 0.022 | 35.020 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | THR | 0 | -0.017 | -0.011 | 36.167 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | VAL | 0 | 0.022 | 0.007 | 38.312 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | THR | 0 | 0.005 | -0.007 | 39.779 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | LEU | 0 | -0.001 | 0.005 | 41.256 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | LYS | 1 | 0.860 | 0.907 | 43.747 | 6.386 | 6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | GLY | 0 | 0.040 | 0.024 | 46.246 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | LEU | 0 | -0.079 | -0.005 | 41.405 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | ALA | 0 | 0.052 | 0.016 | 46.115 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | ARG | 1 | 0.888 | 0.910 | 46.066 | 6.340 | 6.340 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | ARG | 1 | 0.836 | 0.913 | 46.690 | 6.188 | 6.188 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | ASP | -1 | -0.787 | -0.884 | 45.232 | -6.657 | -6.657 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | THR | 0 | 0.009 | 0.023 | 41.426 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | GLY | 0 | -0.008 | -0.001 | 41.206 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | TRP | 0 | -0.012 | 0.001 | 33.406 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | TYR | 0 | -0.041 | -0.028 | 38.964 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | TRP | 0 | -0.009 | -0.013 | 36.273 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 197 | ALA | 0 | -0.006 | -0.015 | 37.707 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 198 | ALA | 0 | 0.076 | 0.037 | 38.798 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 199 | GLY | 0 | 0.065 | 0.048 | 39.986 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 200 | GLN | 0 | -0.052 | -0.036 | 41.173 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 201 | GLN | 0 | -0.001 | 0.013 | 35.774 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 202 | GLN | 0 | -0.009 | -0.018 | 36.481 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 203 | VAL | 0 | -0.021 | -0.001 | 31.394 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 204 | ALA | 0 | -0.007 | 0.007 | 34.092 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 205 | VAL | 0 | -0.018 | -0.020 | 33.613 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 206 | TYR | 0 | 0.006 | -0.003 | 34.875 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 207 | ILE | 0 | 0.011 | 0.014 | 36.125 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 208 | LEU | 0 | 0.000 | -0.015 | 37.265 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 209 | VAL | 0 | 0.011 | 0.013 | 39.474 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 210 | THR | 0 | -0.007 | -0.008 | 39.552 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 211 | PRO | 0 | -0.028 | -0.032 | 42.767 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 212 | PRO | 0 | -0.002 | 0.017 | 45.110 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 213 | SER | 0 | -0.056 | -0.045 | 44.786 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 214 | HIS | 0 | -0.031 | -0.016 | 46.916 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |