![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3QQQL
Calculation Name: 5RU6-B-Xray89
Preferred Name:
Target Type:
Ligand Name: naphthalene-2-carboximidamide
ligand 3-letter code: 2UP
PDB ID: 5RU6
Chain ID: B
Base Structure: X-ray
Registration Date: 2021-10-07
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 | 205 |
LigandCharge | 2UP=1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1809001.514982 |
---|---|
FMO2-HF: Nuclear repulsion | 1742239.586473 |
FMO2-HF: Total energy | -66761.928509 |
FMO2-MP2: Total energy | -66956.847854 |
3D Structure
Ligand structure
2UP
![ligand structure](./Kdata/F016852/ligand_interaction/ligand_F016852.png)
Ligand Interaction
![ligand interaction](./Kdata/F016852/ligand_interaction/ligand_interaction_F016852.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. |
-93.925 | -98.422 | 41.598 | -16.729 | -20.372 | 0.133 |
Interactive mode: IFIE and PIEDA for fragment #205(B:201:2UP )
Summations of interaction energy for
fragment #205(B:201:2UP )
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. |
-93.925 | -98.422 | 41.598 | -16.729 | -20.372 | -0.133 |
Interaction energy analysis for fragmet #205(B:201:2UP )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | B | 1 | SER | 0 | 0.006 | 0.005 | 22.247 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 2 | MET | 0 | -0.044 | -0.032 | 19.746 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 3 | VAL | 0 | 0.036 | 0.011 | 18.377 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 4 | ASN | 0 | 0.001 | -0.007 | 17.214 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 5 | SER | 0 | 0.015 | 0.017 | 17.179 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | PHE | 0 | -0.012 | -0.014 | 13.918 | -1.393 | -1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | SER | 0 | 0.015 | -0.003 | 15.464 | 1.059 | 1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | GLY | 0 | 0.026 | 0.012 | 15.284 | -1.404 | -1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | TYR | 0 | -0.083 | -0.061 | 11.847 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | LEU | 0 | 0.019 | 0.021 | 17.370 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | LYS | 1 | 0.852 | 0.920 | 19.822 | 11.170 | 11.170 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | LEU | 0 | -0.047 | -0.010 | 19.603 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | THR | 0 | 0.042 | -0.004 | 23.318 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | ASP | -1 | -0.870 | -0.943 | 24.866 | -10.971 | -10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | ASN | 0 | -0.045 | -0.022 | 23.561 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | VAL | 0 | 0.019 | 0.021 | 19.551 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | TYR | 0 | 0.004 | 0.007 | 18.182 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | ILE | 0 | 0.007 | 0.008 | 15.055 | -1.100 | -1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | LYS | 1 | 0.854 | 0.910 | 11.992 | 24.214 | 24.214 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | ASN | 0 | -0.040 | -0.011 | 10.516 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | ALA | 0 | 0.018 | -0.006 | 8.376 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | ASP | -1 | -0.759 | -0.828 | 1.677 | -138.046 | -150.089 | 31.972 | -12.243 | -7.686 | -0.135 |
23 | B | 23 | ILE | 0 | 0.054 | 0.012 | 4.612 | 0.942 | 1.043 | -0.001 | -0.006 | -0.094 | 0.000 |
24 | B | 24 | VAL | 0 | 0.020 | 0.019 | 2.289 | 4.542 | 5.691 | 1.345 | -0.631 | -1.863 | -0.005 |
25 | B | 25 | GLU | -1 | -0.819 | -0.901 | 3.481 | -48.899 | -48.225 | 0.008 | -0.118 | -0.564 | -0.001 |
26 | B | 26 | GLU | -1 | -0.764 | -0.850 | 5.742 | -19.100 | -19.100 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | ALA | 0 | 0.003 | 0.000 | 7.624 | 3.750 | 3.750 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | LYS | 1 | 0.842 | 0.912 | 5.429 | 48.882 | 48.882 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | LYS | 1 | 0.778 | 0.885 | 9.967 | 27.279 | 27.279 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | VAL | 0 | -0.063 | -0.027 | 11.766 | 1.803 | 1.803 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | LYS | 1 | 0.953 | 0.995 | 13.039 | 20.607 | 20.607 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | PRO | 0 | 0.019 | 0.029 | 12.412 | 1.463 | 1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | THR | 0 | 0.014 | 0.002 | 15.524 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | VAL | 0 | -0.005 | -0.006 | 16.088 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | VAL | 0 | -0.018 | -0.001 | 9.335 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | VAL | 0 | -0.007 | -0.002 | 12.607 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | ASN | 0 | -0.002 | -0.032 | 10.559 | -3.905 | -3.905 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | ALA | 0 | -0.011 | 0.019 | 10.878 | 1.823 | 1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | ALA | 0 | 0.027 | 0.029 | 11.723 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | ASN | 0 | 0.023 | -0.001 | 13.103 | 1.357 | 1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | VAL | 0 | 0.028 | 0.011 | 16.002 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | TYR | 0 | 0.038 | 0.015 | 17.951 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | LEU | 0 | -0.040 | -0.009 | 15.035 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | LYS | 1 | 0.864 | 0.942 | 13.109 | 15.146 | 15.146 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | HIS | 0 | 0.001 | -0.001 | 8.981 | -1.376 | -1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | GLY | 0 | 0.031 | 0.022 | 7.685 | -1.336 | -1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | GLY | 0 | 0.022 | 0.001 | 5.536 | -2.397 | -2.397 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | GLY | 0 | 0.003 | 0.000 | 6.110 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | VAL | 0 | 0.058 | 0.024 | 4.720 | -5.855 | -5.708 | -0.001 | -0.010 | -0.137 | 0.000 |
50 | B | 50 | ALA | 0 | 0.021 | 0.024 | 6.332 | -3.005 | -3.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | GLY | 0 | -0.008 | 0.011 | 4.744 | 0.222 | 0.315 | -0.001 | -0.012 | -0.080 | 0.000 |
52 | B | 52 | ALA | 0 | -0.050 | -0.040 | 2.325 | -4.182 | -2.257 | 1.859 | -1.261 | -2.522 | 0.001 |
53 | B | 53 | LEU | 0 | 0.003 | -0.001 | 3.391 | -0.470 | -0.472 | 0.034 | 0.401 | -0.433 | 0.000 |
54 | B | 54 | ASN | 0 | 0.070 | 0.020 | 6.213 | 2.810 | 2.810 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | LYS | 1 | 0.897 | 0.965 | 2.390 | 31.377 | 33.091 | 5.585 | -1.805 | -5.494 | 0.024 |
56 | B | 56 | ALA | 0 | 0.020 | 0.020 | 4.960 | 1.677 | 1.677 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | THR | 0 | -0.040 | -0.010 | 6.855 | 3.285 | 3.285 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | ASN | 0 | -0.029 | -0.019 | 8.875 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | ASN | 0 | -0.017 | -0.009 | 10.046 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ALA | 0 | 0.044 | 0.031 | 11.341 | 1.259 | 1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | MET | 0 | 0.014 | 0.021 | 10.447 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | GLN | 0 | -0.044 | -0.037 | 11.389 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | VAL | 0 | -0.005 | 0.003 | 13.404 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | GLU | -1 | -0.718 | -0.838 | 16.609 | -16.468 | -16.468 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | SER | 0 | -0.019 | -0.019 | 15.159 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | ASP | -1 | -0.818 | -0.891 | 16.394 | -14.977 | -14.977 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | ASP | -1 | -0.906 | -0.939 | 18.804 | -11.632 | -11.632 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | TYR | 0 | 0.044 | 0.006 | 20.301 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | ILE | 0 | -0.036 | -0.019 | 19.259 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ALA | 0 | -0.027 | 0.000 | 22.321 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | THR | 0 | -0.037 | -0.008 | 24.774 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | ASN | 0 | -0.093 | -0.058 | 24.737 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | GLY | 0 | -0.017 | 0.007 | 25.230 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | PRO | 0 | -0.057 | -0.033 | 22.235 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LEU | 0 | -0.028 | -0.014 | 19.064 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | LYS | 1 | 0.999 | 0.993 | 22.842 | 10.448 | 10.448 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | VAL | 0 | 0.023 | 0.001 | 21.341 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | GLY | 0 | 0.004 | 0.011 | 21.819 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | GLY | 0 | 0.005 | 0.020 | 22.925 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | SER | 0 | -0.051 | -0.054 | 19.953 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | CYS | 0 | -0.009 | 0.026 | 19.732 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | VAL | 0 | 0.013 | 0.013 | 18.983 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | LEU | 0 | -0.005 | 0.008 | 17.091 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | SER | 0 | 0.042 | 0.019 | 17.070 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | GLY | 0 | 0.016 | 0.021 | 13.627 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | HIS | 0 | -0.038 | -0.033 | 12.407 | -2.060 | -2.060 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | ASN | 0 | -0.040 | -0.030 | 9.717 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | LEU | 0 | -0.032 | -0.010 | 7.238 | -2.029 | -2.029 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | ALA | 0 | 0.032 | 0.020 | 10.772 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | LYS | 1 | 0.925 | 0.991 | 13.990 | 14.599 | 14.599 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | HIS | 0 | 0.018 | -0.001 | 16.883 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | CYS | 0 | -0.038 | -0.019 | 12.842 | -1.789 | -1.789 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | LEU | 0 | -0.026 | 0.006 | 14.740 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | HIS | 0 | 0.055 | 0.009 | 13.356 | -1.616 | -1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | VAL | 0 | 0.005 | -0.002 | 15.693 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | VAL | 0 | -0.023 | 0.016 | 16.395 | -1.134 | -1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | GLY | 0 | 0.030 | 0.016 | 17.323 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | PRO | 0 | 0.005 | 0.018 | 18.578 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | ASN | 0 | 0.001 | 0.002 | 15.194 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | VAL | 0 | 0.088 | 0.044 | 18.684 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | ASN | 0 | -0.050 | -0.023 | 15.702 | 1.146 | 1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | LYS | 1 | 0.766 | 0.879 | 16.917 | 14.754 | 14.754 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | GLY | 0 | 0.007 | 0.012 | 20.866 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | GLU | -1 | -0.816 | -0.860 | 20.687 | -13.538 | -13.538 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | ASP | -1 | -0.817 | -0.913 | 23.932 | -10.771 | -10.771 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | ILE | 0 | 0.031 | 0.000 | 22.246 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | GLN | 0 | -0.035 | -0.020 | 24.792 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | LEU | 0 | 0.028 | 0.007 | 24.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | LEU | 0 | -0.038 | -0.019 | 19.882 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | LYS | 1 | 0.876 | 0.929 | 23.131 | 10.565 | 10.565 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | SER | 0 | 0.025 | 0.015 | 25.263 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | ALA | 0 | 0.030 | 0.011 | 20.463 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | TYR | 0 | 0.020 | -0.016 | 18.192 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | GLU | -1 | -0.871 | -0.917 | 21.978 | -10.978 | -10.978 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | ASN | 0 | -0.024 | -0.005 | 21.173 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | PHE | 0 | 0.027 | -0.010 | 16.272 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | ASN | 0 | -0.041 | -0.017 | 21.345 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | GLN | 0 | -0.033 | 0.007 | 23.929 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | HIS | 0 | -0.001 | 0.000 | 20.909 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | GLU | -1 | -0.834 | -0.900 | 22.893 | -11.687 | -11.687 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | VAL | 0 | -0.013 | -0.010 | 18.578 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | LEU | 0 | -0.008 | 0.028 | 16.430 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | LEU | 0 | -0.013 | 0.011 | 9.349 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | ALA | 0 | 0.007 | -0.008 | 12.398 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | PRO | 0 | -0.006 | 0.012 | 9.803 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | LEU | 0 | 0.014 | 0.007 | 11.779 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | LEU | 0 | 0.017 | 0.019 | 14.383 | -0.881 | -0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | SER | 0 | 0.010 | -0.026 | 15.985 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | ALA | 0 | 0.019 | 0.029 | 14.221 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | GLY | 0 | 0.031 | 0.012 | 11.988 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | ILE | 0 | -0.003 | -0.005 | 8.854 | 1.192 | 1.192 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | PHE | 0 | -0.069 | -0.023 | 11.896 | 1.026 | 1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | GLY | 0 | 0.033 | 0.016 | 15.216 | 1.056 | 1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | ALA | 0 | -0.022 | -0.004 | 17.598 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | ASP | -1 | -0.813 | -0.910 | 18.670 | -14.866 | -14.866 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | PRO | 0 | -0.030 | -0.023 | 16.608 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | ILE | 0 | 0.014 | -0.002 | 18.642 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | HIS | 0 | 0.061 | 0.035 | 21.589 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | SER | 0 | -0.027 | -0.031 | 18.193 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | LEU | 0 | -0.027 | -0.014 | 18.654 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | ARG | 1 | 0.859 | 0.904 | 20.478 | 11.929 | 11.929 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | VAL | 0 | 0.023 | 0.017 | 23.065 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | CYS | 0 | -0.012 | 0.007 | 19.952 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | VAL | 0 | -0.010 | 0.003 | 22.019 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | ASP | -1 | -0.764 | -0.834 | 24.263 | -10.782 | -10.782 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | THR | 0 | -0.109 | -0.060 | 24.583 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | VAL | 0 | -0.059 | -0.020 | 21.011 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | ARG | 1 | 0.920 | 0.969 | 24.354 | 10.883 | 10.883 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | THR | 0 | -0.014 | 0.022 | 22.967 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | ASN | 0 | -0.033 | -0.009 | 21.575 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | VAL | 0 | 0.032 | 0.011 | 16.898 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | TYR | 0 | -0.011 | -0.004 | 14.862 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | LEU | 0 | 0.023 | -0.002 | 13.537 | -1.505 | -1.505 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | ALA | 0 | -0.002 | -0.002 | 8.417 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | VAL | 0 | -0.021 | -0.013 | 10.133 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | PHE | 0 | 0.010 | 0.002 | 3.667 | 0.981 | 1.276 | 0.001 | -0.032 | -0.264 | 0.000 |
157 | B | 157 | ASP | -1 | -0.792 | -0.892 | 8.100 | -22.812 | -22.812 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | LYS | 1 | 0.870 | 0.916 | 11.024 | 19.303 | 19.303 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | ASN | 0 | -0.006 | -0.023 | 13.440 | 2.393 | 2.393 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | LEU | 0 | -0.008 | 0.004 | 13.209 | 1.155 | 1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | TYR | 0 | -0.016 | -0.015 | 13.626 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | ASP | -1 | -0.757 | -0.857 | 15.524 | -16.061 | -16.061 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | LYS | 1 | 0.947 | 1.012 | 18.663 | 15.060 | 15.060 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | LEU | 0 | -0.036 | 0.002 | 15.720 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | VAL | 0 | 0.033 | 0.004 | 18.373 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | SER | 0 | -0.068 | -0.040 | 20.980 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | SER | 0 | -0.018 | -0.027 | 22.781 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | PHE | 0 | -0.018 | -0.002 | 22.817 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | LEU | -1 | -0.905 | -0.926 | 24.831 | -10.578 | -10.578 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 313 | HOH | 0 | -0.005 | -0.011 | 22.239 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 318 | HOH | 0 | -0.037 | -0.031 | 27.770 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 326 | HOH | 0 | -0.065 | -0.044 | 16.197 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 331 | HOH | 0 | -0.035 | -0.030 | 11.585 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 332 | HOH | 0 | -0.028 | -0.031 | 2.568 | -4.965 | -3.515 | 0.797 | -1.012 | -1.235 | -0.017 |
175 | B | 341 | HOH | 0 | -0.019 | -0.021 | 26.836 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 345 | HOH | 0 | -0.050 | -0.051 | 18.464 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 347 | HOH | 0 | -0.035 | -0.028 | 26.625 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 351 | HOH | 0 | 0.016 | 0.004 | 22.311 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 354 | HOH | 0 | -0.024 | -0.035 | 20.355 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 356 | HOH | 0 | -0.010 | -0.012 | 15.203 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 361 | HOH | 0 | -0.040 | -0.029 | 26.224 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 363 | HOH | 0 | 0.024 | 0.001 | 14.518 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 365 | HOH | 0 | -0.011 | -0.035 | 14.895 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 370 | HOH | 0 | -0.025 | -0.026 | 6.583 | -2.376 | -2.376 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 375 | HOH | 0 | -0.020 | -0.006 | 25.734 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 378 | HOH | 0 | 0.000 | -0.003 | 22.851 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 380 | HOH | 0 | -0.069 | -0.052 | 11.776 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 386 | HOH | 0 | -0.022 | -0.021 | 26.678 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 387 | HOH | 0 | -0.085 | -0.063 | 26.849 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 390 | HOH | 0 | 0.022 | 0.014 | 9.237 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 391 | HOH | 0 | -0.018 | -0.030 | 17.494 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 402 | HOH | 0 | -0.016 | -0.010 | 22.092 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 405 | HOH | 0 | 0.009 | -0.013 | 12.255 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 411 | HOH | 0 | -0.020 | -0.003 | 12.252 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 413 | HOH | 0 | -0.041 | -0.032 | 23.089 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 424 | HOH | 0 | 0.001 | -0.017 | 24.825 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 427 | HOH | 0 | 0.003 | 0.003 | 29.575 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 431 | HOH | 0 | 0.004 | -0.014 | 18.558 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 433 | HOH | 0 | 0.019 | 0.009 | 28.584 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 439 | HOH | 0 | 0.029 | 0.018 | 5.412 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 443 | HOH | 0 | 0.016 | 0.005 | 24.358 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 447 | HOH | 0 | 0.006 | -0.005 | 24.701 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 455 | HOH | 0 | -0.015 | -0.027 | 9.506 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 463 | HOH | 0 | -0.029 | -0.020 | 25.610 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |