
FMODB ID: YR6V2
Calculation Name: 1GCV-A-Xray547
Preferred Name:
Target Type:
Ligand Name: protoporphyrin ix containing fe
Ligand 3-letter code: HEM
Ligand of Interest (LOI):
PDB ID: 1GCV
Chain ID: A
UniProt ID: Q9YGW2
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 140 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1225097.244137 |
---|---|
FMO2-HF: Nuclear repulsion | 1171092.691826 |
FMO2-HF: Total energy | -54004.552311 |
FMO2-MP2: Total energy | -54160.787527 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1:ALA)
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. |
-17.787 | -16.072 | -0.023 | -0.732 | -0.961 | -0.001 |
Interaction energy analysis for fragmet #1(A:1:ALA)
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 | 0.029 | 0.004 | 3.843 | 4.253 | 5.755 | -0.021 | -0.680 | -0.801 | -0.001 |
74 | A | 74 | ASP | -1 | -0.855 | -0.913 | 5.185 | -47.230 | -47.235 | -0.001 | -0.001 | 0.007 | 0.000 |
126 | A | 126 | LYS | 1 | 0.840 | 0.903 | 4.005 | 51.216 | 51.434 | -0.001 | -0.051 | -0.167 | 0.000 |
4 | A | 4 | ALA | 0 | 0.044 | 0.010 | 6.677 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | CYS | 0 | 0.025 | 0.011 | 9.917 | 1.635 | 1.635 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLU | -1 | -0.720 | -0.816 | 6.241 | -45.616 | -45.616 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LYS | 1 | 0.840 | 0.903 | 6.161 | 39.709 | 39.709 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLN | 0 | 0.024 | 0.008 | 9.431 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.039 | -0.019 | 12.487 | 2.348 | 2.348 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ILE | 0 | 0.011 | 0.008 | 7.845 | 1.539 | 1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.033 | 0.018 | 12.016 | 1.535 | 1.535 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.874 | 0.938 | 14.190 | 19.120 | 19.120 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | 0.018 | 0.008 | 15.050 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ALA | 0 | 0.020 | 0.016 | 14.717 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | 0.025 | 0.001 | 16.724 | 1.632 | 1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.034 | -0.005 | 19.660 | 1.048 | 1.048 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | 0.012 | -0.004 | 17.001 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | 0.011 | -0.002 | 20.577 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.849 | 0.932 | 22.214 | 13.962 | 13.962 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | 0 | -0.019 | -0.004 | 24.958 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.002 | 0.005 | 22.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.784 | -0.867 | 24.253 | -12.111 | -12.111 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.009 | 0.008 | 27.135 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TYR | 0 | 0.021 | 0.014 | 22.564 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.059 | 0.023 | 23.023 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | -0.008 | -0.001 | 23.928 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.773 | -0.845 | 25.946 | -11.528 | -11.528 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | CYS | 0 | -0.053 | -0.009 | 21.786 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | 0.003 | -0.003 | 23.796 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.012 | 0.013 | 25.842 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ARG | 1 | 0.866 | 0.917 | 24.935 | 12.142 | 12.142 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.036 | 0.030 | 22.904 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | -0.045 | -0.041 | 25.749 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | VAL | 0 | -0.032 | -0.008 | 29.354 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | -0.026 | -0.035 | 26.172 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | HIS | 1 | 0.924 | 0.963 | 23.725 | 12.622 | 12.622 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | PRO | 0 | 0.041 | 0.036 | 27.977 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLY | 0 | 0.028 | 0.016 | 30.664 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | SER | 0 | 0.026 | 0.009 | 26.349 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.923 | 0.953 | 28.053 | 9.278 | 9.278 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | -0.042 | -0.021 | 30.323 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | TYR | 0 | 0.028 | 0.032 | 26.457 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | -0.027 | -0.013 | 25.640 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.857 | -0.911 | 31.823 | -8.339 | -8.339 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | TYR | 0 | -0.087 | -0.049 | 29.115 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LYS | 1 | 0.962 | 0.965 | 35.877 | 7.826 | 7.826 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.793 | -0.868 | 36.641 | -8.695 | -8.695 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | TYR | 0 | -0.031 | -0.042 | 31.851 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | SER | 0 | -0.016 | -0.025 | 32.029 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.035 | 0.005 | 30.413 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | 0.018 | 0.016 | 31.557 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLY | 0 | 0.035 | 0.035 | 34.216 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.017 | -0.001 | 33.107 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LYS | 1 | 0.897 | 0.936 | 32.673 | 8.680 | 8.680 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | 0.004 | 0.023 | 29.005 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLN | 0 | 0.009 | -0.005 | 28.383 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | VAL | 0 | -0.011 | -0.007 | 28.218 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | -0.020 | -0.010 | 23.994 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.049 | 0.015 | 24.357 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.063 | 0.024 | 23.373 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.887 | 0.948 | 23.180 | 11.069 | 11.069 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.024 | 0.018 | 19.202 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | 0.021 | 0.014 | 18.683 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ARG | 1 | 0.823 | 0.876 | 18.747 | 11.853 | 11.853 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ALA | 0 | -0.021 | 0.000 | 17.094 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.011 | 0.008 | 13.980 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | -0.023 | -0.008 | 14.023 | -1.432 | -1.432 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.974 | 0.994 | 14.883 | 14.812 | 14.812 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | 0.040 | 0.017 | 11.080 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.037 | -0.027 | 10.236 | -2.882 | -2.882 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.951 | -0.982 | 10.702 | -19.824 | -19.824 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | HIS | 0 | -0.068 | -0.034 | 10.856 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.013 | 0.003 | 5.122 | -2.270 | -2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASP | -1 | -0.871 | -0.917 | 6.667 | -28.554 | -28.554 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LEU | 0 | -0.015 | -0.008 | 5.708 | 3.237 | 3.237 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | HIS | 0 | -0.009 | -0.002 | 8.959 | 4.962 | 4.962 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | 0.001 | -0.024 | 10.666 | 2.793 | 2.793 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | HIS | 0 | -0.081 | -0.029 | 12.015 | 2.026 | 2.026 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.008 | -0.013 | 10.550 | 1.767 | 1.767 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.801 | -0.855 | 14.091 | -16.436 | -16.436 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | THR | 0 | 0.030 | 0.005 | 16.236 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.016 | -0.002 | 16.342 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.060 | 0.031 | 15.355 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LEU | 0 | -0.009 | 0.005 | 17.492 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | THR | 0 | -0.069 | -0.041 | 20.736 | 0.991 | 0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | HIS | 0 | -0.051 | -0.047 | 19.317 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.034 | 0.016 | 20.580 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LYS | 1 | 0.860 | 0.922 | 21.823 | 14.099 | 14.099 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.913 | 0.966 | 24.750 | 11.619 | 11.619 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.065 | -0.040 | 23.256 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | -0.012 | 0.007 | 25.049 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | -0.014 | 0.008 | 22.801 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ASP | -1 | -0.798 | -0.873 | 22.842 | -13.768 | -13.768 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | 0.062 | 0.017 | 18.337 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLN | 0 | -0.053 | -0.032 | 18.913 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASN | 0 | -0.057 | -0.053 | 20.845 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | 0.009 | 0.017 | 16.142 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.071 | 0.029 | 15.544 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | MET | 0 | -0.062 | -0.014 | 17.137 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | 0.008 | 0.004 | 19.228 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | SER | 0 | 0.003 | -0.009 | 14.947 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLU | -1 | -0.853 | -0.926 | 16.900 | -16.578 | -16.578 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | CYS | 0 | -0.087 | -0.030 | 18.990 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.006 | 0.002 | 16.651 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | 0.014 | 0.012 | 14.485 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | VAL | 0 | 0.003 | -0.011 | 18.493 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | THR | 0 | -0.059 | -0.046 | 21.839 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LEU | 0 | -0.031 | -0.015 | 16.771 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.019 | 0.015 | 21.050 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.061 | -0.029 | 23.000 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | HIS | 1 | 0.791 | 0.875 | 24.187 | 12.558 | 12.558 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.040 | -0.012 | 19.203 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | THR | 0 | -0.006 | 0.000 | 23.754 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.789 | -0.868 | 19.677 | -16.266 | -16.266 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | 0.015 | -0.007 | 17.109 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | 0.002 | -0.005 | 19.062 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | PRO | 0 | 0.035 | -0.003 | 17.263 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.894 | -0.934 | 13.785 | -21.217 | -21.217 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | THR | 0 | -0.081 | -0.065 | 13.226 | -2.373 | -2.373 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | HIS | 0 | -0.014 | 0.007 | 14.322 | -1.820 | -1.820 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | CYS | 0 | 0.034 | 0.011 | 10.309 | -2.149 | -2.149 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | -0.003 | -0.009 | 9.269 | -3.054 | -3.054 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.016 | -0.011 | 9.148 | -2.805 | -2.805 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.885 | -0.940 | 10.896 | -25.232 | -25.232 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | -0.007 | -0.001 | 6.748 | -4.387 | -4.387 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | -0.015 | -0.008 | 7.987 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | SER | 0 | 0.032 | 0.017 | 8.273 | 1.633 | 1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | -0.047 | -0.022 | 5.389 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ILE | 0 | 0.029 | 0.003 | 7.386 | 2.240 | 2.240 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | CYS | 0 | -0.051 | -0.022 | 10.610 | 2.526 | 2.526 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLN | 0 | -0.018 | 0.003 | 7.598 | 2.986 | 2.986 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.805 | -0.892 | 9.000 | -28.791 | -28.791 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.054 | -0.021 | 11.766 | 1.968 | 1.968 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | SER | 0 | -0.021 | -0.035 | 14.520 | 1.874 | 1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | SER | 0 | -0.053 | -0.034 | 13.389 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.806 | 0.888 | 14.683 | 20.003 | 20.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | TYR | 0 | -0.033 | -0.035 | 19.026 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ARG | 0 | 0.000 | 0.020 | 20.298 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |