![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8516Y
Calculation Name: 5DKM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5DKM
Chain ID: A
UniProt ID: Q54137
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 | 227 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2559568.018517 |
---|---|
FMO2-HF: Nuclear repulsion | 2474993.096702 |
FMO2-HF: Total energy | -84574.921816 |
FMO2-MP2: Total energy | -84817.192055 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031601/ligand_interaction/ligand_F031601.png)
Ligand Interaction
![ligand interaction](./Kdata/F031601/ligand_interaction/ligand_interaction_F031601.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:1:ILE)
Summations of interaction energy for
fragment #1(A:1:ILE)
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. |
-28.932 | -15.81 | 26.589 | -13.534 | -26.178 | -0.104 |
Interaction energy analysis for fragmet #1(A:1:ILE)
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 | GLY | 0 | 0.009 | -0.004 | 3.086 | -0.882 | 1.183 | 0.187 | -1.004 | -1.248 | -0.002 |
4 | A | 4 | GLY | 0 | -0.022 | -0.004 | 2.424 | -0.782 | 0.208 | 1.070 | -0.899 | -1.160 | -0.001 |
5 | A | 5 | GLU | -1 | -0.895 | -0.938 | 3.122 | 0.861 | 0.228 | 0.070 | 0.829 | -0.266 | 0.000 |
6 | A | 6 | ASP | -1 | -0.823 | -0.902 | 5.681 | 1.384 | 1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.034 | -0.029 | 6.928 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | -0.055 | -0.035 | 8.605 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | VAL | 0 | 0.032 | 0.012 | 10.298 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.024 | -0.029 | 11.259 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.845 | -0.903 | 11.415 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | HIS | 0 | -0.072 | -0.039 | 8.170 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.010 | 0.015 | 11.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PHE | 0 | 0.057 | 0.019 | 9.231 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | -0.015 | -0.002 | 6.884 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.043 | -0.024 | 9.870 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | 0.028 | 0.017 | 9.532 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.035 | -0.019 | 10.787 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.022 | -0.008 | 12.630 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | 0.013 | -0.013 | 15.190 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | -0.049 | -0.034 | 18.252 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.904 | -0.931 | 20.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.027 | -0.007 | 17.742 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLN | 0 | -0.075 | -0.031 | 12.172 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLN | 0 | -0.012 | -0.021 | 7.443 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.019 | -0.009 | 10.592 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | CYS | 0 | -0.079 | -0.009 | 9.164 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.039 | 0.034 | 7.357 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.037 | 0.017 | 8.385 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.006 | -0.007 | 9.808 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.073 | -0.020 | 12.010 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.037 | 0.010 | 15.429 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.008 | -0.015 | 17.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.027 | 0.010 | 19.863 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASN | 0 | -0.006 | 0.011 | 21.204 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.811 | 0.927 | 19.948 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.033 | 0.010 | 13.736 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.018 | 0.018 | 13.937 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | -0.003 | -0.014 | 11.475 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.065 | 0.029 | 11.508 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.022 | -0.006 | 13.317 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | HIS | 0 | -0.006 | -0.008 | 13.113 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | THR | 0 | -0.005 | -0.034 | 14.644 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | 0.024 | 0.006 | 18.092 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | -0.059 | -0.030 | 20.790 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | -0.013 | 0.019 | 20.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLN | 0 | -0.108 | -0.060 | 22.817 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | PRO | 0 | -0.008 | -0.033 | 22.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.011 | -0.006 | 22.799 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASP | -1 | -0.822 | -0.895 | 21.480 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ILE | 0 | -0.018 | -0.006 | 16.718 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | -0.028 | -0.016 | 18.247 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.023 | 0.009 | 14.277 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.013 | -0.005 | 13.742 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | SER | 0 | 0.021 | -0.008 | 13.408 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.010 | -0.014 | 14.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ARG | 1 | 0.799 | 0.914 | 13.899 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | THR | 0 | 0.053 | 0.035 | 10.623 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | 0.029 | 0.023 | 10.454 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | MET | 0 | -0.010 | 0.005 | 10.150 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | SER | 0 | -0.062 | -0.063 | 12.801 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.049 | -0.025 | 15.679 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ASN | 0 | -0.021 | -0.050 | 17.682 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | GLU | -1 | -0.928 | -0.951 | 16.825 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | -0.008 | 0.009 | 17.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | THR | 0 | -0.067 | -0.050 | 17.993 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | 0.019 | 0.014 | 18.051 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.065 | -0.023 | 19.323 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LYS | 1 | 0.883 | 0.924 | 20.078 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | VAL | 0 | -0.006 | 0.007 | 19.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | THR | 0 | -0.067 | -0.039 | 22.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ASN | 0 | -0.071 | -0.048 | 23.827 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | 0.066 | 0.034 | 20.109 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | TRP | 0 | 0.031 | 0.048 | 19.884 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | VAL | 0 | 0.013 | 0.005 | 19.786 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | HIS | 0 | 0.043 | 0.032 | 20.686 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.034 | -0.018 | 22.519 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLU | -1 | -0.937 | -0.971 | 24.697 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | TYR | 0 | -0.056 | -0.024 | 16.718 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | -0.064 | -0.044 | 21.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.818 | -0.912 | 18.707 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.061 | 0.050 | 14.316 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | -0.002 | 0.001 | 16.433 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.805 | 0.881 | 18.050 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | 0.020 | 0.021 | 18.410 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | PHE | 0 | 0.008 | -0.021 | 19.382 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASP | -1 | -0.756 | -0.842 | 13.934 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | VAL | 0 | -0.045 | -0.022 | 14.877 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | SER | 0 | -0.027 | -0.020 | 16.199 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | VAL | 0 | -0.017 | -0.017 | 16.683 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | 0.031 | 0.034 | 15.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.025 | -0.011 | 19.264 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | 0.030 | 0.014 | 18.237 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLU | -1 | -0.807 | -0.901 | 22.334 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ALA | 0 | -0.019 | -0.011 | 24.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | PRO | 0 | -0.062 | -0.029 | 23.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | VAL | 0 | 0.028 | 0.020 | 18.210 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.774 | 0.872 | 19.999 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLU | -1 | -0.771 | -0.852 | 16.207 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | 0.012 | 0.002 | 18.178 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | PRO | 0 | -0.002 | 0.006 | 16.419 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ILE | 0 | -0.041 | -0.013 | 12.512 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLU | -1 | -0.805 | -0.890 | 16.878 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | -0.003 | 0.004 | 15.935 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | 0.006 | 0.012 | 16.770 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | LYS | 1 | 0.873 | 0.930 | 18.466 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ALA | 0 | 0.031 | 0.001 | 20.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.954 | -0.975 | 22.680 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ASP | -1 | -0.827 | -0.888 | 19.229 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ALA | 0 | 0.031 | -0.002 | 20.225 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | -0.040 | -0.019 | 16.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TYR | 0 | -0.045 | -0.051 | 15.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | -0.028 | -0.001 | 17.855 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | 0.016 | 0.003 | 17.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.939 | -0.961 | 16.138 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | THR | 0 | -0.082 | -0.053 | 14.568 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | ALA | 0 | -0.029 | -0.010 | 12.263 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | 0.022 | 0.011 | 9.843 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | THR | 0 | -0.044 | -0.015 | 7.110 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | -0.004 | 0.002 | 2.827 | -1.253 | -0.164 | 0.254 | -0.239 | -1.105 | 0.001 |
121 | A | 122 | LEU | 0 | -0.012 | -0.017 | 3.020 | -0.861 | 0.276 | 0.224 | -0.270 | -1.091 | -0.001 |
122 | A | 123 | GLY | 0 | 0.001 | 0.002 | 2.731 | -2.405 | -1.259 | 1.877 | -0.881 | -2.142 | -0.010 |
123 | A | 124 | TRP | 0 | -0.008 | -0.002 | 3.391 | 1.164 | 1.403 | 0.091 | 0.297 | -0.626 | -0.001 |
124 | A | 125 | GLY | 0 | 0.026 | 0.022 | 3.395 | 0.301 | 0.589 | 0.006 | -0.088 | -0.206 | 0.000 |
125 | A | 126 | ASN | 0 | -0.063 | -0.045 | 3.383 | 1.925 | 3.118 | 0.153 | -0.525 | -0.821 | -0.002 |
126 | A | 127 | THR | 0 | 0.028 | 0.015 | 1.998 | -5.949 | -7.522 | 6.720 | -2.687 | -2.461 | -0.021 |
127 | A | 128 | SER | 0 | -0.002 | -0.021 | 3.702 | -0.539 | -0.446 | 0.001 | 0.027 | -0.121 | 0.000 |
128 | A | 129 | GLU | -1 | -0.727 | -0.838 | 6.060 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | -0.044 | -0.024 | 8.303 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLY | 0 | -0.036 | 0.001 | 8.223 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLN | 0 | -0.037 | -0.031 | 7.565 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | -0.007 | -0.002 | 5.582 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ALA | 0 | -0.011 | 0.012 | 4.884 | -0.071 | 0.011 | -0.001 | -0.009 | -0.072 | 0.000 |
134 | A | 135 | ASP | -1 | -0.773 | -0.865 | 6.643 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | HIS | 0 | -0.041 | -0.028 | 8.471 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.031 | 0.010 | 5.279 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLN | 0 | -0.025 | -0.030 | 2.428 | -1.632 | -0.956 | 2.148 | -0.788 | -2.036 | 0.000 |
138 | A | 139 | LYS | 1 | 0.804 | 0.893 | 3.098 | -2.960 | -1.426 | 0.219 | -0.658 | -1.095 | -0.006 |
139 | A | 140 | ALA | 0 | 0.071 | 0.033 | 2.499 | -0.456 | -0.077 | 1.963 | -0.578 | -1.765 | 0.000 |
140 | A | 141 | THR | 0 | -0.062 | -0.048 | 3.714 | -0.305 | -0.232 | 0.005 | 0.056 | -0.135 | 0.000 |
141 | A | 142 | VAL | 0 | 0.009 | 0.021 | 5.896 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PRO | 0 | 0.004 | 0.019 | 8.612 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.035 | 0.005 | 12.230 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASN | 0 | -0.062 | -0.045 | 13.327 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | SER | 0 | 0.003 | -0.013 | 15.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.695 | -0.811 | 19.119 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ASP | -1 | -0.871 | -0.918 | 20.613 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | -0.042 | -0.023 | 17.709 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | CYS | 0 | -0.037 | -0.008 | 12.108 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LYS | 1 | 0.787 | 0.882 | 18.250 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLN | 0 | -0.072 | -0.030 | 21.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | -0.012 | 0.010 | 16.668 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TYR | 0 | -0.047 | -0.035 | 12.767 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.028 | 0.021 | 19.577 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLU | -1 | -0.892 | -0.965 | 19.410 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | -0.011 | -0.022 | 16.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | THR | 0 | -0.018 | -0.041 | 19.776 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PRO | 0 | 0.017 | 0.012 | 20.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ASP | -1 | -0.899 | -0.939 | 20.954 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ALA | 0 | -0.026 | -0.003 | 19.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | MET | 0 | -0.079 | 0.007 | 15.912 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | VAL | 0 | 0.042 | 0.023 | 12.587 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ALA | 0 | 0.021 | 0.010 | 9.064 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLY | 0 | 0.052 | 0.023 | 8.848 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | VAL | 0 | -0.012 | 0.011 | 9.781 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PRO | 0 | 0.011 | 0.004 | 12.082 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.893 | -0.961 | 13.036 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | GLY | 0 | -0.006 | 0.010 | 10.874 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | GLY | 0 | -0.045 | -0.037 | 8.978 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | VAL | 0 | -0.047 | -0.032 | 4.442 | -0.203 | -0.139 | -0.001 | -0.008 | -0.056 | 0.000 |
171 | A | 173 | ASP | -1 | -0.780 | -0.889 | 4.047 | -0.712 | -0.419 | -0.001 | -0.044 | -0.249 | 0.000 |
172 | A | 174 | THR | 0 | -0.059 | -0.023 | 2.130 | -3.525 | -1.339 | 4.383 | -3.045 | -3.523 | -0.012 |
173 | A | 175 | CYS | 0 | -0.069 | -0.036 | 3.156 | 0.425 | 0.251 | 0.032 | 0.866 | -0.724 | 0.000 |
174 | A | 176 | GLN | 0 | 0.026 | -0.017 | 4.737 | -0.013 | 0.097 | -0.001 | -0.002 | -0.106 | 0.000 |
175 | A | 177 | GLY | 0 | 0.041 | 0.028 | 5.805 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ASP | -1 | -0.748 | -0.875 | 2.086 | -12.888 | -11.143 | 7.192 | -3.880 | -5.057 | -0.049 |
177 | A | 179 | SER | 0 | -0.016 | -0.010 | 5.077 | 0.371 | 0.422 | -0.001 | -0.003 | -0.047 | 0.000 |
178 | A | 180 | GLY | 0 | 0.019 | -0.018 | 8.130 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLY | 0 | -0.024 | -0.004 | 5.349 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | PRO | 0 | -0.045 | -0.012 | 5.507 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | MET | 0 | 0.016 | 0.019 | 5.829 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | VAL | 0 | -0.053 | -0.031 | 8.187 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | VAL | 0 | 0.055 | 0.028 | 10.830 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ASN | 0 | -0.055 | -0.032 | 13.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASN | 0 | -0.028 | -0.019 | 15.309 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LYS | 1 | 0.845 | 0.916 | 15.494 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | 0.020 | 0.014 | 10.386 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | 0.029 | 0.008 | 11.711 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | GLY | 0 | 0.005 | 0.021 | 11.345 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | VAL | 0 | -0.014 | 0.009 | 9.387 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | 0.026 | 0.011 | 4.759 | 0.021 | 0.090 | -0.001 | -0.001 | -0.066 | 0.000 |
192 | A | 194 | SER | 0 | -0.032 | -0.040 | 7.788 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | -0.024 | -0.035 | 10.666 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLY | 0 | 0.072 | 0.033 | 10.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | GLU | -1 | -0.873 | -0.918 | 11.937 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLY | 0 | -0.037 | -0.013 | 11.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ALA | 0 | 0.007 | 0.012 | 6.446 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.792 | 0.869 | 8.338 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PRO | 0 | 0.005 | -0.008 | 12.101 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | GLY | 0 | -0.062 | -0.028 | 14.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | LYS | 1 | 0.772 | 0.886 | 13.781 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | PRO | 0 | 0.013 | 0.029 | 10.811 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.105 | 0.077 | 8.329 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | VAL | 0 | -0.037 | -0.039 | 9.404 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | TYR | 0 | 0.015 | 0.000 | 5.831 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | 0.027 | 0.013 | 11.242 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ARG | 1 | 0.765 | 0.850 | 13.739 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | VAL | 0 | 0.009 | 0.003 | 13.911 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLY | 0 | 0.017 | 0.008 | 16.649 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | ALA | 0 | -0.045 | -0.024 | 19.649 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | TYR | 0 | 0.006 | -0.012 | 18.277 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | TYR | 0 | -0.012 | -0.005 | 20.422 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | ASP | -1 | -0.892 | -0.955 | 21.680 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | VAL | 0 | 0.008 | 0.008 | 22.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | 0.038 | 0.018 | 17.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | MET | 0 | -0.017 | -0.020 | 21.388 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | GLU | -1 | -0.954 | -0.957 | 23.393 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | GLN | 0 | -0.017 | -0.019 | 22.221 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | ILE | 0 | -0.037 | -0.018 | 18.960 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | ASN | 0 | 0.002 | -0.012 | 23.032 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ALA | 0 | -0.003 | 0.013 | 26.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | GLY | 0 | -0.009 | -0.008 | 28.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ALA | 0 | -0.019 | -0.006 | 28.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | VAL | 0 | -0.056 | -0.024 | 30.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | SER | 0 | 0.017 | 0.003 | 33.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ALA | 0 | -0.031 | -0.010 | 35.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | ARG | 1 | 0.986 | 0.997 | 35.334 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |