FMODB ID: 2LLMR
Calculation Name: 4O7H-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4O7H
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 222 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2880945.541383 |
---|---|
FMO2-HF: Nuclear repulsion | 2791956.41258 |
FMO2-HF: Total energy | -88989.128803 |
FMO2-MP2: Total energy | -89251.764895 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-13.483 | -6.777 | 4.186 | -3.237 | -7.654 | -0.014 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | ARG | 1 | 0.840 | 0.897 | 2.911 | -2.093 | 1.893 | 0.443 | -2.304 | -2.125 | -0.007 |
4 | A | 4 | LEU | 0 | -0.019 | -0.006 | 4.964 | 0.894 | 0.996 | -0.001 | -0.011 | -0.091 | 0.000 |
5 | A | 5 | TYR | 0 | 0.053 | 0.032 | 8.313 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | HIS | 0 | -0.004 | -0.030 | 10.690 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | HIS | 0 | 0.101 | 0.043 | 13.357 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.064 | 0.030 | 16.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | -0.014 | -0.014 | 17.767 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.032 | 0.037 | 17.825 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | PRO | 0 | 0.034 | 0.010 | 18.559 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ALA | 0 | 0.034 | 0.009 | 18.913 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | 0.045 | 0.020 | 14.403 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ARG | 1 | 0.835 | 0.904 | 14.144 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LYS | 1 | 0.849 | 0.881 | 15.332 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | 0.030 | 0.009 | 11.316 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ARG | 1 | 0.789 | 0.871 | 10.221 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.001 | -0.003 | 11.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.002 | -0.012 | 14.026 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.018 | 0.017 | 7.612 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | 0.003 | 0.011 | 10.418 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.797 | -0.854 | 11.314 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.770 | 0.879 | 12.662 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.793 | 0.891 | 10.756 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.011 | 0.016 | 7.881 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.907 | -0.952 | 3.198 | -1.321 | -0.888 | 0.053 | -0.087 | -0.398 | 0.000 |
27 | A | 27 | TYR | 0 | -0.035 | -0.027 | 2.425 | -0.987 | -0.509 | 0.939 | -0.370 | -1.048 | -0.001 |
28 | A | 28 | GLU | -1 | -0.809 | -0.869 | 2.591 | -4.334 | -3.366 | 2.395 | -0.180 | -3.183 | -0.006 |
29 | A | 29 | ALA | 0 | -0.031 | -0.024 | 3.632 | -0.690 | -0.613 | 0.014 | 0.033 | -0.122 | 0.000 |
30 | A | 30 | VAL | 0 | 0.010 | -0.001 | 6.816 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | -0.040 | -0.024 | 9.489 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLU | -1 | -0.817 | -0.895 | 13.273 | -0.750 | -0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.887 | -0.956 | 15.501 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | THR | 0 | 0.007 | 0.008 | 18.382 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TRP | 0 | -0.080 | -0.042 | 20.663 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.055 | -0.025 | 21.905 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.830 | 0.885 | 21.896 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASN | 0 | 0.028 | -0.014 | 16.283 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLU | -1 | -0.802 | -0.880 | 19.962 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | SER | 0 | -0.003 | -0.002 | 15.841 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PHE | 0 | -0.031 | -0.005 | 13.923 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | 0.005 | -0.004 | 16.759 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | -0.056 | -0.020 | 17.644 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | MET | 0 | -0.042 | 0.001 | 12.039 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | -0.013 | -0.019 | 15.775 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PRO | 0 | 0.022 | 0.011 | 18.137 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.990 | -0.990 | 21.427 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | -0.033 | -0.024 | 20.482 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.916 | -0.958 | 19.908 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | -0.066 | 0.000 | 14.867 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | PRO | 0 | -0.062 | -0.049 | 13.617 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | VAL | 0 | 0.004 | 0.000 | 12.237 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | -0.035 | -0.015 | 8.155 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.008 | 0.012 | 6.445 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.710 | -0.805 | 6.207 | -3.830 | -3.830 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.008 | -0.010 | 2.687 | -1.007 | -0.508 | 0.341 | -0.298 | -0.542 | 0.000 |
57 | A | 57 | ASP | -1 | -0.904 | -0.955 | 4.095 | -0.773 | -0.610 | 0.002 | -0.020 | -0.145 | 0.000 |
58 | A | 58 | GLY | 0 | -0.008 | -0.002 | 6.525 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LEU | 0 | -0.024 | 0.003 | 7.990 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | THR | 0 | -0.003 | -0.011 | 9.794 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.048 | -0.016 | 11.879 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | 0.067 | 0.014 | 14.171 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.734 | -0.866 | 16.843 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | 0.011 | 0.009 | 17.169 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | TRP | 0 | -0.101 | -0.068 | 18.071 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | 0.023 | 0.013 | 19.135 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ILE | 0 | -0.019 | -0.005 | 12.970 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | CYS | 0 | -0.069 | -0.036 | 15.684 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.778 | -0.867 | 17.383 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | TYR | 0 | 0.029 | 0.001 | 10.840 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.018 | -0.029 | 11.185 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.774 | -0.851 | 15.158 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.988 | -0.991 | 18.417 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | VAL | 0 | -0.030 | -0.011 | 12.700 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | TYR | 0 | -0.074 | -0.058 | 9.452 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | PRO | 0 | 0.023 | 0.026 | 15.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.920 | -0.956 | 17.596 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | PRO | 0 | -0.042 | -0.020 | 15.660 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | SER | 0 | -0.001 | -0.009 | 18.260 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.024 | -0.026 | 16.584 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.060 | -0.039 | 20.865 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | 0.064 | 0.027 | 23.894 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | -0.007 | 0.003 | 26.278 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | PRO | 0 | 0.031 | 0.001 | 28.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.058 | 0.019 | 31.020 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.001 | -0.005 | 32.044 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | MET | 0 | 0.008 | 0.029 | 28.260 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ARG | 1 | 0.948 | 0.970 | 23.593 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | -0.009 | -0.007 | 28.497 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLU | -1 | -0.725 | -0.806 | 31.132 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.005 | 0.001 | 24.651 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.837 | 0.882 | 24.538 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.783 | 0.872 | 27.753 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.013 | -0.008 | 28.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | 0.004 | -0.001 | 23.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | 0.017 | 0.011 | 26.282 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | TRP | 0 | -0.067 | -0.036 | 28.712 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | -0.004 | -0.021 | 26.677 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.665 | -0.813 | 23.478 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ARG | 1 | 0.925 | 0.978 | 26.495 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LYS | 1 | 0.811 | 0.893 | 30.022 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PHE | 0 | 0.021 | 0.003 | 28.571 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASN | 0 | 0.023 | 0.008 | 26.389 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ARG | 1 | 0.831 | 0.893 | 29.020 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.844 | -0.877 | 32.213 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | VAL | 0 | -0.002 | -0.011 | 31.154 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.016 | -0.013 | 25.409 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.812 | -0.876 | 28.622 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | -0.043 | -0.010 | 29.740 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | -0.012 | -0.014 | 30.630 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | VAL | 0 | 0.055 | 0.027 | 24.798 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.848 | 0.919 | 28.098 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.771 | -0.860 | 29.750 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.811 | 0.887 | 31.002 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.034 | -0.009 | 25.033 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | 0.049 | 0.015 | 24.856 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LYS | 1 | 0.787 | 0.874 | 27.336 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ARG | 1 | 0.900 | 0.960 | 29.369 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | -0.025 | -0.001 | 23.769 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ILE | 0 | 0.017 | 0.025 | 26.503 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.002 | -0.018 | 28.888 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLY | 0 | -0.013 | -0.009 | 31.633 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.020 | 0.030 | 33.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ALA | 0 | -0.023 | -0.018 | 35.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PRO | 0 | 0.039 | 0.018 | 35.271 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASP | -1 | -0.816 | -0.904 | 36.961 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | 0.005 | -0.031 | 38.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.877 | 0.939 | 40.649 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLN | 0 | 0.069 | 0.055 | 36.291 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ILE | 0 | 0.046 | 0.029 | 35.216 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.866 | 0.921 | 37.216 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ALA | 0 | 0.029 | 0.027 | 38.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.073 | 0.042 | 35.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ARG | 1 | 0.891 | 0.918 | 35.594 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | -0.065 | -0.025 | 37.067 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ASN | 0 | -0.005 | -0.009 | 36.416 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.005 | 0.005 | 32.349 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | HIS | 0 | 0.036 | 0.035 | 35.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | THR | 0 | -0.039 | -0.029 | 37.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | HIS | 0 | -0.007 | -0.013 | 32.803 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.030 | 0.031 | 32.045 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ARG | 1 | 0.978 | 1.002 | 34.885 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | TYR | 0 | -0.026 | -0.005 | 33.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | 0.019 | 0.008 | 30.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.006 | -0.004 | 33.665 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | TRP | 0 | -0.004 | 0.000 | 36.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | -0.066 | -0.041 | 32.546 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ILE | 0 | -0.043 | -0.013 | 30.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ASP | -1 | -0.890 | -0.916 | 34.187 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ARG | 1 | 0.878 | 0.942 | 37.130 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ARG | 1 | 0.744 | 0.856 | 32.896 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.928 | 0.979 | 29.301 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | TRP | 0 | 0.023 | 0.010 | 25.442 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | LEU | 0 | -0.022 | -0.019 | 27.579 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ALA | 0 | -0.005 | -0.004 | 28.131 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLY | 0 | -0.020 | -0.010 | 30.083 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASP | -1 | -0.879 | -0.942 | 30.115 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | MET | 0 | -0.015 | -0.006 | 23.987 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.006 | 0.004 | 20.695 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | THR | 0 | -0.008 | -0.004 | 22.542 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.074 | -0.003 | 16.980 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ALA | 0 | -0.027 | 0.018 | 21.786 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ASP | -1 | -0.735 | -0.882 | 23.567 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ILE | 0 | 0.038 | 0.025 | 17.550 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | THR | 0 | -0.001 | -0.011 | 21.071 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.017 | 0.020 | 22.504 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ALA | 0 | 0.019 | 0.014 | 22.355 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | CYS | 0 | -0.028 | 0.004 | 19.021 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | HIS | 0 | -0.002 | 0.000 | 21.408 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LEU | 0 | 0.001 | 0.000 | 24.485 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.004 | 0.007 | 21.539 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | -0.001 | 0.002 | 21.489 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ILE | 0 | -0.041 | -0.025 | 24.497 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ASP | -1 | -0.796 | -0.889 | 26.204 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | TYR | 0 | 0.007 | -0.002 | 22.029 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ALA | 0 | -0.032 | -0.018 | 26.192 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | GLY | 0 | -0.022 | -0.009 | 29.310 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ASP | -1 | -0.864 | -0.920 | 31.302 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | VAL | 0 | 0.034 | 0.014 | 29.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PRO | 0 | -0.046 | -0.002 | 32.900 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | TRP | 0 | 0.049 | -0.020 | 28.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | GLU | -1 | -0.825 | -0.898 | 34.903 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASP | -1 | -0.919 | -0.953 | 38.119 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | HIS | 0 | -0.097 | -0.065 | 35.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PRO | 0 | 0.073 | 0.030 | 35.783 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLN | 0 | -0.016 | -0.012 | 35.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | -0.003 | -0.008 | 32.597 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | LYS | 1 | 0.824 | 0.902 | 31.186 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLU | -1 | -0.900 | -0.956 | 30.611 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | TRP | 0 | -0.046 | -0.018 | 25.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | TYR | 0 | -0.050 | -0.037 | 24.158 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ALA | 0 | 0.046 | 0.027 | 25.756 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | LEU | 0 | -0.001 | 0.016 | 25.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | -0.056 | -0.036 | 21.588 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | LYS | 1 | 0.797 | 0.897 | 21.263 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | SER | 0 | 0.018 | -0.002 | 21.099 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ARG | 1 | 0.789 | 0.887 | 18.782 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | PRO | 0 | -0.021 | -0.029 | 15.099 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | SER | 0 | -0.044 | -0.039 | 13.616 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | PHE | 0 | 0.057 | 0.011 | 14.495 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.983 | 1.002 | 14.852 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | PRO | 0 | 0.021 | 0.000 | 11.612 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | -0.015 | 0.003 | 14.338 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | -0.045 | 0.012 | 17.180 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | THR | 0 | 0.006 | -0.005 | 15.904 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLU | -1 | -0.838 | -0.863 | 12.745 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | THR | 0 | -0.055 | -0.038 | 17.485 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ILE | 0 | 0.037 | 0.024 | 19.369 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | SER | 0 | -0.034 | 0.010 | 21.524 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | PRO | 0 | 0.078 | 0.033 | 23.996 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ILE | 0 | -0.030 | -0.030 | 25.871 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ARG | 1 | 0.837 | 0.921 | 23.433 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | PRO | 0 | 0.059 | 0.046 | 23.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | PRO | 0 | 0.007 | 0.003 | 27.039 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ARG | 1 | 0.963 | 0.966 | 28.286 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | HIS | 0 | 0.008 | -0.007 | 29.155 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | TYR | 0 | -0.055 | -0.026 | 20.656 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ALA | 0 | 0.008 | -0.011 | 22.731 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASP | -1 | -0.894 | -0.941 | 24.143 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.002 | -0.010 | 22.144 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASP | -1 | -0.923 | -0.947 | 26.212 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | PHE | 0 | -0.063 | -0.027 | 28.383 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |