FMODB ID: 2KQ1R
Calculation Name: 7KR1-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7KR1
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-01-18
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 176 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1670020.487788 |
---|---|
FMO2-HF: Nuclear repulsion | 1606413.073796 |
FMO2-HF: Total energy | -63607.413992 |
FMO2-MP2: Total energy | -63794.449865 |
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:3:VAL )
Summations of interaction energy for
fragment #1(A:3:VAL )
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. |
-11.514 | -3.81 | 1.704 | -4.001 | -5.408 | -0.022 |
Interaction energy analysis for fragmet #1(A:3:VAL )
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 | 5 | SER | 0 | -0.013 | 0.002 | 2.501 | -4.076 | -0.593 | 0.802 | -1.947 | -2.338 | -0.008 |
4 | A | 6 | PHE | 0 | 0.027 | 0.017 | 4.382 | 0.993 | 1.179 | -0.001 | -0.027 | -0.159 | 0.000 |
5 | A | 7 | SER | 0 | 0.015 | -0.002 | 8.049 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | GLY | 0 | 0.013 | -0.001 | 10.580 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | TYR | 0 | -0.078 | -0.050 | 11.030 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LEU | 0 | 0.013 | 0.016 | 15.092 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LYS | 1 | 0.846 | 0.912 | 17.219 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | -0.022 | 0.005 | 19.338 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | 0.048 | 0.022 | 20.121 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ASP | -1 | -0.848 | -0.935 | 19.356 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ASN | 0 | -0.069 | -0.041 | 15.888 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | VAL | 0 | 0.018 | 0.021 | 15.586 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | TYR | 0 | 0.012 | 0.003 | 14.095 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ILE | 0 | 0.020 | 0.013 | 16.587 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | LYS | 1 | 0.815 | 0.892 | 12.219 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ASN | 0 | 0.013 | 0.017 | 17.335 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ALA | 0 | -0.026 | -0.032 | 15.614 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ASP | -1 | -0.788 | -0.904 | 17.119 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ILE | 0 | 0.023 | 0.017 | 13.875 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | VAL | 0 | 0.008 | 0.004 | 13.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLU | -1 | -0.830 | -0.914 | 12.781 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLU | -1 | -0.845 | -0.888 | 10.970 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | 0.034 | 0.019 | 8.712 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | LYS | 1 | 0.844 | 0.908 | 7.732 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | LYS | 1 | 0.844 | 0.927 | 8.143 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | VAL | 0 | -0.043 | -0.020 | 5.302 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LYS | 1 | 0.898 | 0.957 | 2.454 | -5.767 | -4.304 | 0.599 | -0.756 | -1.307 | -0.002 |
30 | A | 32 | PRO | 0 | 0.017 | 0.009 | 3.031 | -3.019 | -0.838 | 0.300 | -1.216 | -1.265 | -0.012 |
31 | A | 33 | THR | 0 | 0.026 | 0.005 | 3.632 | -0.031 | 0.329 | 0.005 | -0.054 | -0.311 | 0.000 |
32 | A | 34 | VAL | 0 | -0.004 | -0.003 | 5.073 | 0.199 | 0.230 | -0.001 | -0.001 | -0.028 | 0.000 |
33 | A | 35 | VAL | 0 | 0.007 | 0.014 | 8.688 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | VAL | 0 | 0.006 | 0.004 | 11.016 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | ASN | 0 | -0.027 | -0.042 | 14.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ALA | 0 | -0.013 | 0.006 | 17.583 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ALA | 0 | 0.008 | 0.015 | 21.083 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASN | 0 | 0.010 | -0.007 | 22.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | VAL | 0 | 0.043 | 0.014 | 25.727 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | TYR | 0 | 0.000 | -0.001 | 27.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | LEU | 0 | 0.002 | 0.015 | 21.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LYS | 1 | 0.837 | 0.927 | 24.890 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | HIS | 0 | 0.025 | -0.005 | 21.486 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLY | 0 | 0.006 | 0.006 | 24.316 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLY | 0 | 0.023 | -0.003 | 26.239 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | -0.003 | 0.007 | 24.815 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | VAL | 0 | 0.049 | 0.012 | 18.565 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ALA | 0 | 0.054 | 0.046 | 19.960 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | GLY | 0 | -0.027 | -0.007 | 20.938 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | -0.006 | -0.011 | 19.848 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | 0.026 | 0.006 | 14.466 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | ASN | 0 | 0.053 | 0.015 | 17.474 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LYS | 1 | 0.932 | 0.961 | 19.832 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ALA | 0 | 0.000 | 0.020 | 15.851 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | THR | 0 | -0.016 | 0.009 | 15.195 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ASN | 0 | -0.061 | -0.042 | 17.572 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASN | 0 | -0.011 | -0.007 | 21.089 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | 0.024 | 0.024 | 18.242 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | MET | 0 | 0.017 | 0.021 | 15.610 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLN | 0 | -0.029 | -0.026 | 19.231 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | VAL | 0 | -0.004 | 0.002 | 22.918 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.726 | -0.841 | 17.433 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | SER | 0 | -0.007 | -0.015 | 21.000 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ASP | -1 | -0.833 | -0.901 | 22.834 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASP | -1 | -0.926 | -0.951 | 24.254 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | TYR | 0 | 0.033 | 0.010 | 22.430 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.057 | -0.030 | 24.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | -0.032 | -0.010 | 27.652 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.066 | -0.024 | 26.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ASN | 0 | -0.047 | -0.027 | 26.829 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLY | 0 | 0.015 | 0.017 | 28.893 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | PRO | 0 | -0.062 | -0.029 | 28.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | 0.044 | 0.017 | 22.853 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LYS | 1 | 0.943 | 0.961 | 27.569 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | VAL | 0 | 0.026 | 0.010 | 27.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | GLY | 0 | -0.001 | 0.005 | 26.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLY | 0 | -0.027 | -0.007 | 24.760 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | SER | 0 | -0.050 | -0.054 | 19.567 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | CYS | 0 | -0.011 | 0.015 | 19.829 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | VAL | 0 | -0.006 | 0.000 | 13.821 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | 0.001 | 0.012 | 15.690 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | SER | 0 | 0.035 | 0.016 | 13.243 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLY | 0 | -0.014 | 0.005 | 10.568 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | HIS | 0 | -0.042 | -0.042 | 11.609 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ASN | 0 | -0.030 | -0.029 | 10.746 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | -0.043 | -0.021 | 10.066 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ALA | 0 | 0.018 | 0.006 | 6.694 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | LYS | 1 | 0.871 | 0.957 | 5.860 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | HIS | 0 | 0.018 | 0.004 | 7.637 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | CYS | 0 | 0.000 | -0.001 | 10.254 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | LEU | 0 | -0.025 | 0.004 | 13.008 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | HIS | 0 | 0.024 | 0.000 | 15.200 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | VAL | 0 | 0.045 | 0.017 | 18.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | VAL | 0 | -0.040 | 0.009 | 20.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | GLY | 0 | 0.044 | 0.027 | 24.495 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | PRO | 0 | -0.003 | 0.008 | 26.050 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ASN | 0 | -0.017 | -0.006 | 29.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | VAL | 0 | 0.040 | 0.014 | 31.689 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ASN | 0 | -0.031 | -0.012 | 33.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | LYS | 1 | 0.804 | 0.908 | 32.428 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.014 | 0.016 | 36.984 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.778 | -0.845 | 31.711 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASP | -1 | -0.812 | -0.921 | 34.675 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ILE | 0 | 0.052 | 0.020 | 30.871 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLN | 0 | 0.009 | 0.004 | 31.135 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | -0.053 | -0.029 | 29.726 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | LEU | 0 | -0.033 | -0.021 | 25.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | LYS | 1 | 0.917 | 0.946 | 25.523 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | SER | 0 | 0.000 | -0.012 | 25.043 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ALA | 0 | 0.003 | 0.005 | 23.581 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | TYR | 0 | 0.032 | -0.006 | 19.925 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLU | -1 | -0.743 | -0.835 | 20.254 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ASN | 0 | -0.066 | -0.020 | 19.241 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | PHE | 0 | 0.019 | -0.010 | 16.014 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ASN | 0 | -0.008 | -0.002 | 15.268 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | GLN | 0 | -0.068 | -0.023 | 16.309 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | HIS | 0 | -0.007 | -0.006 | 11.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.904 | -0.944 | 9.308 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | 0.001 | -0.017 | 6.887 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | LEU | 0 | -0.051 | -0.007 | 8.721 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | -0.030 | 0.007 | 9.577 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | 0.013 | -0.006 | 11.302 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | PRO | 0 | -0.023 | -0.006 | 14.928 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | LEU | 0 | 0.021 | 0.003 | 18.398 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LEU | 0 | -0.033 | -0.007 | 19.892 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | SER | 0 | 0.023 | -0.015 | 23.126 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ALA | 0 | 0.044 | 0.039 | 25.396 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLY | 0 | 0.009 | -0.005 | 27.219 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ILE | 0 | -0.001 | -0.016 | 28.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | PHE | 0 | -0.073 | -0.030 | 25.824 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | GLY | 0 | 0.024 | 0.012 | 30.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ALA | 0 | 0.001 | 0.013 | 29.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ASP | -1 | -0.803 | -0.914 | 30.463 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | -0.015 | -0.009 | 26.938 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ILE | 0 | 0.023 | 0.003 | 26.734 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | HIS | 0 | 0.022 | 0.010 | 28.129 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | SER | 0 | -0.021 | -0.029 | 25.084 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LEU | 0 | -0.002 | -0.001 | 22.007 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ARG | 1 | 0.903 | 0.943 | 24.232 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | VAL | 0 | 0.016 | 0.013 | 25.438 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | CYS | 0 | -0.066 | -0.019 | 19.929 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | VAL | 0 | -0.020 | -0.026 | 21.516 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ASP | -1 | -0.965 | -0.960 | 22.778 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | THR | 0 | -0.049 | -0.014 | 22.436 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | VAL | 0 | -0.082 | -0.045 | 16.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | ARG | 1 | 0.887 | 0.934 | 18.884 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | THR | 0 | -0.030 | 0.005 | 13.338 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ASN | 0 | -0.025 | -0.005 | 10.850 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | VAL | 0 | 0.027 | 0.008 | 11.724 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | TYR | 0 | -0.013 | -0.008 | 10.120 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LEU | 0 | 0.012 | -0.002 | 13.229 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.001 | 0.004 | 14.578 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | VAL | 0 | -0.005 | 0.002 | 16.605 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | PHE | 0 | -0.004 | -0.001 | 20.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ASP | -1 | -0.810 | -0.902 | 21.547 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | LYS | 1 | 0.907 | 0.931 | 24.701 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ASN | 0 | -0.066 | -0.045 | 25.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | LEU | 0 | -0.029 | -0.015 | 25.460 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | TYR | 0 | 0.000 | 0.002 | 19.945 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ASP | -1 | -0.779 | -0.874 | 24.904 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | LYS | 1 | 0.951 | 0.984 | 27.565 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | LEU | 0 | -0.028 | -0.007 | 23.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | VAL | 0 | 0.002 | -0.010 | 23.498 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | SER | 0 | -0.040 | -0.033 | 26.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | SER | 0 | -0.007 | -0.016 | 29.454 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PHE | 0 | -0.090 | -0.057 | 24.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | LEU | 0 | -0.054 | -0.037 | 24.250 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | GLU | -2 | -1.853 | -1.854 | 28.717 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 223 | HOH | 0 | -0.007 | -0.031 | 15.664 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 228 | HOH | 0 | -0.014 | -0.019 | 23.062 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 231 | HOH | 0 | -0.064 | -0.057 | 28.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 233 | HOH | 0 | 0.005 | -0.011 | 24.248 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 241 | HOH | 0 | 0.024 | 0.012 | 18.483 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 244 | HOH | 0 | -0.022 | -0.026 | 23.390 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 247 | HOH | 0 | -0.009 | -0.017 | 19.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 268 | HOH | 0 | -0.054 | -0.050 | 30.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |