![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3JQ3L
Calculation Name: 4ZGI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4ZGI
Chain ID: A
UniProt ID: Q96CG3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 140 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1403530.484537 |
---|---|
FMO2-HF: Nuclear repulsion | 1344672.557319 |
FMO2-HF: Total energy | -58857.927218 |
FMO2-MP2: Total energy | -59025.473023 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032598/ligand_interaction/ligand_F032598.png)
Ligand Interaction
![ligand interaction](./Kdata/F032598/ligand_interaction/ligand_interaction_F032598.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:10:GLU)
Summations of interaction energy for
fragment #1(A:10:GLU)
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. |
-45.084 | -39.538 | 1.091 | -3.126 | -3.513 | 0.004 |
Interaction energy analysis for fragmet #1(A:10:GLU)
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 | 12 | THR | 0 | -0.033 | -0.049 | 2.617 | 3.529 | 6.968 | 1.032 | -2.054 | -2.418 | -0.006 |
4 | A | 13 | VAL | 0 | -0.015 | -0.011 | 4.178 | -2.135 | -1.756 | 0.000 | -0.053 | -0.327 | 0.000 |
5 | A | 14 | THR | 0 | -0.025 | -0.002 | 6.751 | -4.338 | -4.338 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | CYS | 0 | -0.032 | -0.012 | 10.137 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | LEU | 0 | -0.048 | -0.021 | 11.818 | -1.759 | -1.759 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | GLN | 0 | 0.007 | -0.004 | 15.485 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | MET | 0 | -0.044 | -0.019 | 17.401 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | THR | 0 | 0.037 | 0.023 | 20.741 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | VAL | 0 | -0.038 | -0.021 | 23.410 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | TYR | 0 | -0.002 | 0.005 | 26.088 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | HIS | 0 | -0.010 | -0.010 | 29.811 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | PRO | 0 | 0.037 | 0.019 | 32.858 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | GLY | 0 | 0.052 | 0.019 | 36.430 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | GLN | 0 | -0.028 | -0.033 | 29.988 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | LEU | 0 | -0.023 | -0.007 | 31.792 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | GLN | 0 | -0.021 | -0.003 | 34.876 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | CYS | 0 | -0.030 | -0.002 | 35.919 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | GLY | 0 | 0.062 | 0.028 | 33.837 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | ILE | 0 | -0.037 | -0.015 | 31.361 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | PHE | 0 | 0.075 | 0.017 | 27.223 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | GLN | 0 | -0.020 | -0.007 | 27.188 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | SER | 0 | -0.019 | -0.013 | 26.652 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | ILE | 0 | -0.051 | -0.001 | 22.353 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | SER | 0 | -0.031 | -0.034 | 17.556 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | PHE | 0 | 0.007 | -0.029 | 19.463 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 37 | ASN | 0 | -0.038 | -0.006 | 14.676 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 38 | ARG | 1 | 0.807 | 0.883 | 9.270 | -28.535 | -28.535 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 39 | GLU | -1 | -0.815 | -0.864 | 11.292 | 22.103 | 22.103 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | LYS | 1 | 0.879 | 0.933 | 3.072 | -74.471 | -72.743 | 0.059 | -1.019 | -0.768 | 0.010 |
32 | A | 41 | LEU | 0 | -0.028 | -0.013 | 9.718 | -1.835 | -1.835 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 42 | PRO | 0 | 0.060 | 0.041 | 10.194 | 2.292 | 2.292 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 43 | SER | 0 | -0.029 | -0.053 | 11.429 | -2.667 | -2.667 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | SER | 0 | 0.015 | 0.007 | 13.126 | -1.212 | -1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | GLU | -1 | -0.861 | -0.922 | 15.367 | 15.503 | 15.503 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 46 | VAL | 0 | -0.044 | -0.027 | 17.112 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | VAL | 0 | 0.051 | 0.027 | 16.863 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | LYS | 1 | 0.790 | 0.899 | 19.576 | -15.785 | -15.785 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | PHE | 0 | 0.053 | 0.032 | 20.206 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | GLY | 0 | 0.018 | -0.009 | 25.196 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ARG | 1 | 0.854 | 0.950 | 28.506 | -9.344 | -9.344 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ASN | 0 | -0.016 | -0.014 | 29.498 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | SER | 0 | 0.079 | 0.027 | 27.249 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | ASN | 0 | -0.059 | -0.022 | 26.668 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | ILE | 0 | -0.050 | -0.030 | 24.739 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | CYS | 0 | -0.100 | -0.030 | 23.701 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | HIS | 0 | 0.043 | 0.031 | 18.249 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | TYR | 0 | 0.014 | 0.029 | 17.238 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | THR | 0 | 0.007 | -0.006 | 23.002 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | PHE | 0 | 0.046 | 0.009 | 25.324 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | GLN | 0 | -0.039 | -0.024 | 29.392 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | ASP | -1 | -0.727 | -0.821 | 32.557 | 8.672 | 8.672 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | LYS | 1 | 0.867 | 0.905 | 34.950 | -8.447 | -8.447 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | GLN | 0 | -0.023 | -0.013 | 36.962 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | VAL | 0 | -0.025 | 0.016 | 30.701 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | SER | 0 | 0.003 | -0.002 | 33.045 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | ARG | 1 | 0.956 | 0.971 | 31.116 | -9.761 | -9.761 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | VAL | 0 | 0.016 | -0.006 | 27.251 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | GLN | 0 | 0.004 | 0.016 | 29.114 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | PHE | 0 | 0.015 | -0.008 | 23.544 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | SER | 0 | -0.043 | -0.018 | 23.852 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | LEU | 0 | 0.043 | 0.019 | 19.290 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | GLN | 0 | -0.044 | -0.018 | 19.751 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | LEU | 0 | 0.029 | 0.020 | 13.761 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | PHE | 0 | -0.029 | -0.015 | 17.693 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | LYS | 1 | 0.932 | 0.964 | 15.553 | -16.433 | -16.433 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | LYS | 1 | 0.813 | 0.909 | 17.791 | -15.540 | -15.540 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | PHE | 0 | 0.034 | 0.004 | 20.553 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | ASN | 0 | -0.037 | -0.030 | 23.034 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | SER | 0 | 0.044 | 0.033 | 18.495 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | SER | 0 | 0.004 | -0.005 | 15.222 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | VAL | 0 | 0.077 | 0.061 | 12.537 | 1.186 | 1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | LEU | 0 | 0.008 | 0.018 | 10.824 | -2.107 | -2.107 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | SER | 0 | -0.062 | -0.028 | 14.384 | -1.051 | -1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PHE | 0 | 0.071 | 0.035 | 14.055 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | GLU | -1 | -0.795 | -0.871 | 19.223 | 11.755 | 11.755 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | ILE | 0 | -0.023 | 0.009 | 22.805 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | LYS | 1 | 0.966 | 0.963 | 24.714 | -12.265 | -12.265 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | ASN | 0 | -0.008 | -0.013 | 27.573 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | MET | 0 | -0.065 | -0.034 | 28.286 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | SER | 0 | -0.006 | 0.000 | 31.287 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | LYS | 1 | 0.919 | 0.948 | 34.216 | -8.486 | -8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | LYS | 1 | 0.927 | 0.979 | 37.368 | -8.144 | -8.144 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | THR | 0 | 0.014 | 0.002 | 35.017 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | ASN | 0 | -0.011 | -0.001 | 35.453 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | LEU | 0 | -0.041 | -0.016 | 28.097 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | ILE | 0 | 0.010 | -0.001 | 32.583 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | VAL | 0 | -0.007 | -0.015 | 27.332 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | ASP | -1 | -0.796 | -0.901 | 28.730 | 11.042 | 11.042 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | SER | 0 | -0.035 | -0.016 | 31.438 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | ARG | 1 | 0.942 | 0.981 | 31.676 | -10.237 | -10.237 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | GLU | -1 | -0.849 | -0.917 | 33.678 | 8.546 | 8.546 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | LEU | 0 | -0.031 | -0.011 | 29.551 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | GLY | 0 | 0.091 | 0.054 | 33.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | TYR | 0 | 0.014 | -0.020 | 34.279 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | LEU | 0 | -0.054 | -0.031 | 31.813 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | ASN | 0 | -0.031 | 0.008 | 32.134 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | LYS | 1 | 0.822 | 0.873 | 26.798 | -11.579 | -11.579 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | MET | 0 | -0.039 | -0.012 | 27.423 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | ASP | -1 | -0.788 | -0.888 | 22.962 | 14.324 | 14.324 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | LEU | 0 | 0.000 | 0.003 | 19.885 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | PRO | 0 | -0.007 | -0.008 | 22.241 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | TYR | 0 | -0.022 | -0.046 | 16.778 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | ARG | 1 | 0.839 | 0.912 | 20.568 | -12.079 | -12.079 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | CYS | 0 | -0.060 | -0.012 | 23.373 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | MET | 0 | -0.040 | -0.013 | 25.522 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | VAL | 0 | 0.018 | 0.007 | 25.062 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ARG | 1 | 0.958 | 0.973 | 28.034 | -9.301 | -9.301 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | PHE | 0 | 0.025 | 0.004 | 28.244 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | GLY | 0 | 0.000 | 0.005 | 33.299 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLU | -1 | -0.912 | -0.963 | 35.717 | 8.345 | 8.345 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | TYR | 0 | -0.113 | -0.080 | 29.983 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | GLN | 0 | 0.002 | -0.012 | 29.988 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | PHE | 0 | 0.017 | -0.002 | 24.039 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | LEU | 0 | 0.006 | 0.011 | 24.036 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | MET | 0 | -0.008 | 0.003 | 20.840 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | GLU | -1 | -0.817 | -0.905 | 19.913 | 13.108 | 13.108 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | LYS | 1 | 0.775 | 0.881 | 15.437 | -18.768 | -18.768 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | GLU | -1 | -0.793 | -0.871 | 11.808 | 22.786 | 22.786 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | ASP | -1 | -0.767 | -0.866 | 12.273 | 21.261 | 21.261 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | GLY | 0 | 0.017 | 0.004 | 8.360 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | GLU | -1 | -0.881 | -0.909 | 6.582 | 32.023 | 32.023 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | SER | 0 | -0.046 | -0.029 | 5.560 | -2.868 | -2.868 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | LEU | 0 | -0.029 | -0.033 | 7.491 | -3.887 | -3.887 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | GLU | -1 | -0.884 | -0.920 | 7.218 | 25.903 | 25.903 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | PHE | 0 | -0.035 | -0.024 | 6.263 | -1.767 | -1.767 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | PHE | 0 | -0.022 | -0.011 | 8.375 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | GLU | -1 | -0.793 | -0.902 | 6.212 | 44.214 | 44.214 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | THR | 0 | -0.010 | -0.026 | 10.390 | -2.367 | -2.367 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLN | 0 | -0.028 | -0.023 | 14.019 | 1.393 | 1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | PHE | 0 | 0.039 | 0.017 | 15.891 | -1.053 | -1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | ILE | 0 | 0.018 | 0.013 | 18.566 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | LEU | 0 | 0.001 | 0.006 | 21.745 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | SER | 0 | 0.034 | 0.014 | 25.416 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | PRO | 0 | -0.006 | -0.005 | 27.543 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | ARG | 1 | 0.887 | 0.935 | 30.543 | -10.065 | -10.065 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | SER | 0 | 0.035 | 0.030 | 31.201 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | LEU | 0 | 0.042 | 0.029 | 27.885 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | LEU | 0 | -0.055 | -0.025 | 31.450 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |