![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KG5N3
Calculation Name: 4GA2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4GA2
Chain ID: A
UniProt ID: H2QII6
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptH |
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 | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1323431.486336 |
---|---|
FMO2-HF: Nuclear repulsion | 1265017.376611 |
FMO2-HF: Total energy | -58414.109726 |
FMO2-MP2: Total energy | -58585.544591 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037728/ligand_interaction/ligand_F037728.png)
Ligand Interaction
![ligand interaction](./Kdata/F037728/ligand_interaction/ligand_interaction_F037728.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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)
Summations of interaction energy for
fragment #1(A:2: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. |
22.155 | 23.571 | -0.026 | -0.583 | -0.807 | 0.002 |
Interaction energy analysis for fragmet #1(A:2: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 | 4 | SER | 0 | 0.004 | 0.003 | 3.804 | 1.570 | 2.986 | -0.026 | -0.583 | -0.807 | 0.002 |
4 | A | 5 | LYS | 1 | 0.998 | 0.980 | 6.251 | 22.616 | 22.616 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | ALA | 0 | 0.063 | 0.037 | 9.517 | 1.294 | 1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASP | -1 | -0.827 | -0.905 | 6.076 | -30.471 | -30.471 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | VAL | 0 | -0.047 | -0.024 | 9.070 | 1.388 | 1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLU | -1 | -0.909 | -0.958 | 11.324 | -16.091 | -16.091 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ARG | 1 | 0.903 | 0.950 | 9.449 | 23.188 | 23.188 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | TYR | 0 | -0.014 | -0.004 | 13.220 | 1.192 | 1.192 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ILE | 0 | 0.031 | 0.027 | 15.039 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ALA | 0 | 0.008 | 0.004 | 17.471 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | SER | 0 | -0.068 | -0.046 | 17.705 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | VAL | 0 | -0.019 | -0.015 | 18.631 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLN | 0 | -0.003 | -0.007 | 21.123 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | -0.003 | 0.000 | 22.876 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.016 | -0.004 | 23.573 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | THR | 0 | -0.115 | -0.056 | 24.460 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | PRO | 0 | 0.081 | 0.052 | 25.770 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | 0.006 | 0.010 | 27.599 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PRO | 0 | 0.079 | 0.014 | 28.021 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ARG | 1 | 1.013 | 1.004 | 27.643 | 8.872 | 8.872 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | GLN | 0 | 0.000 | 0.000 | 26.466 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.956 | 0.990 | 23.540 | 10.115 | 10.115 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | SER | 0 | 0.018 | 0.011 | 22.822 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ILE | 0 | -0.044 | -0.016 | 23.700 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.926 | 0.963 | 19.439 | 12.113 | 12.113 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.048 | 0.030 | 18.815 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | PHE | 0 | 0.036 | 0.005 | 17.844 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TYR | 0 | -0.033 | -0.013 | 15.445 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.021 | 0.003 | 14.113 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ALA | 0 | 0.015 | 0.020 | 13.754 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | LYS | 1 | 0.934 | 0.966 | 12.669 | 14.444 | 14.444 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LEU | 0 | -0.002 | 0.008 | 9.335 | -1.163 | -1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | TYR | 0 | 0.067 | 0.010 | 8.806 | -1.747 | -1.747 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.004 | 0.008 | 9.706 | -1.064 | -1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | GLU | -1 | -0.907 | -0.944 | 6.071 | -25.914 | -25.914 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ALA | 0 | -0.062 | -0.029 | 5.356 | -2.502 | -2.502 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | LYS | 1 | 0.882 | 0.954 | 6.058 | 30.756 | 30.756 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | GLU | -1 | -0.858 | -0.927 | 9.015 | -19.532 | -19.532 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | TYR | 0 | 0.063 | 0.009 | 11.012 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASP | -1 | -0.886 | -0.935 | 14.421 | -12.777 | -12.777 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | 0.033 | 0.010 | 14.208 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ALA | 0 | -0.023 | -0.012 | 13.666 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | LYS | 1 | 0.941 | 0.968 | 15.630 | 13.760 | 13.760 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LYS | 1 | 0.991 | 1.011 | 19.081 | 13.215 | 13.215 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | TYR | 0 | -0.023 | -0.030 | 16.964 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ILE | 0 | 0.023 | 0.019 | 19.001 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | CYS | 0 | -0.013 | -0.004 | 20.573 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | THR | 0 | -0.052 | -0.021 | 22.128 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | TYR | 0 | -0.072 | -0.065 | 22.279 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ILE | 0 | -0.009 | -0.014 | 24.028 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASN | 0 | -0.058 | -0.029 | 26.460 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.025 | -0.006 | 26.926 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLN | 0 | -0.027 | -0.018 | 26.507 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.906 | -0.940 | 28.330 | -8.549 | -8.549 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ARG | 1 | 0.927 | 0.949 | 30.476 | 8.131 | 8.131 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.809 | -0.876 | 24.711 | -10.931 | -10.931 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | PRO | 0 | 0.023 | 0.013 | 26.768 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LYS | 1 | 0.969 | 0.972 | 21.742 | 11.535 | 11.535 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | 0.011 | 0.022 | 21.964 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | HIS | 0 | 0.043 | 0.010 | 22.632 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ARG | 1 | 0.835 | 0.908 | 22.238 | 11.465 | 11.465 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | PHE | 0 | -0.025 | -0.014 | 14.123 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | 0.037 | 0.008 | 19.298 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLY | 0 | 0.041 | 0.004 | 21.245 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | LEU | 0 | -0.009 | 0.015 | 15.800 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LEU | 0 | -0.048 | -0.038 | 15.065 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | TYR | 0 | 0.025 | 0.001 | 18.356 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLU | -1 | -0.787 | -0.864 | 21.256 | -12.431 | -12.431 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | LEU | 0 | -0.074 | -0.040 | 15.100 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLU | -1 | -0.940 | -0.961 | 18.787 | -14.205 | -14.205 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLU | -1 | -0.941 | -0.960 | 20.602 | -12.050 | -12.050 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ASN | 0 | -0.018 | 0.000 | 23.613 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | THR | 0 | 0.063 | 0.009 | 25.547 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ASP | -1 | -0.816 | -0.898 | 28.076 | -9.027 | -9.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LYS | 1 | 0.856 | 0.931 | 25.960 | 9.812 | 9.812 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | 0.033 | 0.017 | 24.549 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | VAL | 0 | 0.016 | 0.009 | 25.941 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLU | -1 | -0.905 | -0.943 | 29.386 | -9.126 | -9.126 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | CYS | 0 | -0.058 | -0.018 | 25.446 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | TYR | 0 | -0.044 | -0.063 | 22.659 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ARG | 1 | 0.978 | 0.993 | 28.016 | 8.287 | 8.287 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ARG | 1 | 0.954 | 0.994 | 29.712 | 8.772 | 8.772 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | SER | 0 | -0.006 | -0.024 | 26.718 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | VAL | 0 | -0.043 | -0.021 | 29.174 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLU | -1 | -0.925 | -0.978 | 31.777 | -8.026 | -8.026 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | LEU | 0 | -0.092 | -0.031 | 30.115 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ASN | 0 | 0.000 | 0.017 | 28.705 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | PRO | 0 | 0.052 | 0.023 | 31.532 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | -0.071 | -0.045 | 31.600 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | GLN | 0 | -0.045 | -0.009 | 26.600 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LYS | 1 | 1.005 | 0.986 | 30.297 | 8.187 | 8.187 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASP | -1 | -0.771 | -0.876 | 26.051 | -10.744 | -10.744 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LEU | 0 | -0.006 | -0.006 | 25.473 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | VAL | 0 | -0.045 | -0.013 | 29.092 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LEU | 0 | 0.019 | 0.017 | 30.422 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.875 | 0.944 | 23.761 | 12.027 | 12.027 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ILE | 0 | -0.019 | -0.018 | 28.799 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | 0.004 | 0.000 | 30.748 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | GLU | -1 | -0.910 | -0.970 | 28.687 | -10.348 | -10.348 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LEU | 0 | -0.073 | -0.036 | 25.437 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.019 | -0.015 | 29.408 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | CYS | 0 | -0.028 | -0.002 | 32.807 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.892 | 0.953 | 25.864 | 11.399 | 11.399 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASN | 0 | -0.080 | -0.037 | 30.305 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ASP | -1 | -0.791 | -0.889 | 31.811 | -8.128 | -8.128 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | VAL | 0 | -0.062 | -0.021 | 35.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | THR | 0 | -0.024 | -0.028 | 38.497 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.801 | -0.883 | 37.835 | -7.827 | -7.827 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | 0.018 | 0.014 | 40.663 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ARG | 1 | 0.774 | 0.862 | 33.692 | 8.511 | 8.511 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | 0.043 | 0.018 | 36.776 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LYS | 1 | 1.042 | 1.018 | 37.737 | 6.686 | 6.686 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | TYR | 0 | -0.019 | -0.006 | 38.443 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | -0.004 | -0.021 | 34.851 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | VAL | 0 | 0.037 | 0.030 | 37.001 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | GLU | -1 | -0.931 | -0.957 | 38.390 | -6.821 | -6.821 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ARG | 1 | 0.896 | 0.952 | 36.429 | 8.068 | 8.068 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ALA | 0 | 0.013 | -0.010 | 35.520 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ALA | 0 | 0.015 | 0.007 | 37.091 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LYS | 1 | 0.926 | 0.959 | 40.029 | 6.973 | 6.973 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | LEU | 0 | -0.074 | -0.036 | 35.493 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PHE | 0 | -0.062 | -0.020 | 32.011 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PRO | 0 | 0.038 | 0.013 | 37.451 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.027 | 0.017 | 39.998 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | SER | 0 | -0.020 | -0.003 | 34.683 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | PRO | 0 | 0.076 | 0.024 | 35.014 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | -0.002 | 0.010 | 32.389 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | VAL | 0 | -0.005 | -0.016 | 34.227 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | TYR | 0 | -0.002 | -0.005 | 36.860 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | LYS | 1 | 0.954 | 0.988 | 32.210 | 9.558 | 9.558 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LEU | 0 | -0.041 | -0.027 | 33.281 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LYS | 1 | 0.925 | 0.957 | 37.319 | 7.056 | 7.056 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLU | -1 | -0.900 | -0.954 | 40.337 | -7.630 | -7.630 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLN | 0 | 0.070 | 0.043 | 34.722 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | -0.060 | -0.037 | 39.735 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | LEU | 0 | -0.044 | -0.024 | 41.897 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ASP | -1 | -0.910 | -0.942 | 42.311 | -7.281 | -7.281 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | CYS | 0 | -0.125 | -0.055 | 41.668 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | GLU | -1 | -0.973 | -0.980 | 44.433 | -6.486 | -6.486 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | -0.034 | -0.012 | 47.393 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | GLU | -1 | -0.958 | -0.978 | 50.232 | -5.930 | -5.930 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASP | -1 | -1.015 | -1.006 | 53.715 | -5.583 | -5.583 | 0.000 | 0.000 | 0.000 | 0.000 |