![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85LGY
Calculation Name: 4LK5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4LK5
Chain ID: A
UniProt ID: Q73WM1
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 | 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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2663079.786651 |
---|---|
FMO2-HF: Nuclear repulsion | 2577536.261876 |
FMO2-HF: Total energy | -85543.524775 |
FMO2-MP2: Total energy | -85794.64306 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030321/ligand_interaction/ligand_F030321.png)
Ligand Interaction
![ligand interaction](./Kdata/F030321/ligand_interaction/ligand_interaction_F030321.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:9:LEU)
Summations of interaction energy for
fragment #1(A:9:LEU)
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. |
-10.423 | -2.488 | 2.782 | -2.988 | -7.731 | -0.015 |
Interaction energy analysis for fragmet #1(A:9:LEU)
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 | 11 | PRO | 0 | 0.016 | 0.015 | 3.244 | -2.402 | -0.315 | 0.056 | -1.007 | -1.136 | -0.001 |
4 | A | 12 | VAL | 0 | 0.018 | -0.008 | 5.225 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 13 | ALA | 0 | -0.012 | -0.001 | 7.701 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | GLY | 0 | -0.016 | -0.018 | 11.271 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | LEU | 0 | -0.046 | -0.027 | 6.196 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ASP | -1 | -0.898 | -0.925 | 8.269 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | VAL | 0 | -0.007 | -0.010 | 2.605 | -0.484 | -0.038 | 0.589 | -0.165 | -0.870 | 0.001 |
10 | A | 18 | THR | 0 | -0.045 | -0.020 | 5.365 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | LEU | 0 | 0.007 | 0.004 | 6.625 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | SER | 0 | 0.005 | 0.001 | 8.145 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ASP | -1 | -0.924 | -0.956 | 11.930 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.032 | 0.014 | 12.563 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | VAL | 0 | -0.028 | -0.016 | 12.146 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | 0.025 | 0.005 | 3.109 | -0.577 | -0.081 | 0.083 | -0.096 | -0.484 | 0.001 |
17 | A | 25 | SER | 0 | -0.011 | -0.015 | 7.931 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | 0.016 | 0.007 | 5.695 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | THR | 0 | -0.017 | -0.013 | 8.074 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ILE | 0 | -0.007 | 0.023 | 10.418 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ASN | 0 | 0.015 | -0.020 | 12.305 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ARG | 1 | 0.904 | 0.951 | 14.589 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PRO | 0 | 0.017 | 0.006 | 17.225 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | ASP | -1 | -0.909 | -0.958 | 20.031 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.105 | -0.042 | 19.909 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | LEU | 0 | -0.016 | -0.027 | 21.710 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASN | 0 | 0.015 | -0.002 | 16.699 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | SER | 0 | 0.014 | 0.034 | 17.489 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | LEU | 0 | 0.028 | 0.006 | 13.415 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | THR | 0 | 0.041 | 0.016 | 14.676 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | VAL | 0 | 0.087 | 0.038 | 13.454 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | PRO | 0 | 0.024 | 0.008 | 11.055 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | VAL | 0 | 0.016 | 0.012 | 9.295 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ILE | 0 | -0.040 | -0.025 | 9.087 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | 0.001 | -0.013 | 7.549 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | GLY | 0 | 0.038 | 0.027 | 4.941 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ILE | 0 | -0.042 | -0.021 | 4.462 | -0.612 | -0.505 | -0.001 | -0.009 | -0.097 | 0.000 |
38 | A | 46 | ALA | 0 | 0.001 | -0.003 | 6.403 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ASP | -1 | -0.850 | -0.931 | 2.694 | -0.610 | -0.186 | 0.299 | -0.164 | -0.559 | -0.001 |
40 | A | 48 | ALA | 0 | -0.043 | -0.011 | 2.599 | -1.623 | -0.220 | 0.755 | -0.714 | -1.445 | -0.001 |
41 | A | 49 | MET | 0 | -0.026 | -0.011 | 3.401 | 0.430 | 0.269 | 0.015 | 0.390 | -0.244 | 0.000 |
42 | A | 50 | GLU | -1 | -0.880 | -0.951 | 6.153 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | TYR | 0 | -0.070 | -0.028 | 2.558 | -3.683 | -0.631 | 0.987 | -1.213 | -2.826 | -0.014 |
44 | A | 52 | ALA | 0 | 0.014 | 0.003 | 4.687 | 0.104 | 0.185 | -0.001 | -0.010 | -0.070 | 0.000 |
45 | A | 53 | ALA | 0 | -0.044 | -0.022 | 6.354 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | THR | 0 | -0.134 | -0.073 | 7.016 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ASP | -1 | -0.793 | -0.893 | 6.848 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | PRO | 0 | -0.063 | -0.030 | 8.939 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLU | -1 | -0.947 | -0.972 | 9.998 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | -0.082 | -0.042 | 7.613 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LYS | 1 | 0.891 | 0.944 | 10.816 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | VAL | 0 | -0.028 | -0.011 | 13.017 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | VAL | 0 | 0.019 | 0.015 | 9.186 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ARG | 1 | 0.948 | 0.981 | 10.797 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | 0.051 | 0.022 | 10.441 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | GLY | 0 | 0.023 | -0.001 | 12.024 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLY | 0 | 0.005 | 0.018 | 13.402 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | 0.012 | 0.021 | 15.864 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLY | 0 | 0.006 | 0.003 | 17.477 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ARG | 1 | 0.962 | 0.960 | 21.134 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLY | 0 | 0.041 | 0.016 | 21.620 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | PHE | 0 | -0.044 | 0.019 | 15.525 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | SER | 0 | 0.033 | -0.013 | 16.796 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | SER | 0 | -0.023 | -0.007 | 18.933 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLY | 0 | 0.017 | 0.028 | 19.666 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ALA | 0 | 0.005 | -0.001 | 18.374 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | -0.032 | -0.039 | 18.892 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ILE | 0 | 0.011 | 0.013 | 20.675 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | -0.030 | 0.000 | 23.238 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | PRO | 0 | 0.011 | -0.009 | 19.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | PRO | 0 | -0.031 | -0.020 | 20.646 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | ASP | -1 | -0.817 | -0.907 | 21.371 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | GLU | -1 | -0.922 | -0.965 | 16.557 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | ILE | 0 | 0.001 | -0.007 | 16.321 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | ILE | 0 | 0.013 | 0.015 | 16.492 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | LEU | 0 | -0.028 | -0.012 | 16.592 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | GLU | -1 | -0.761 | -0.858 | 10.835 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | ILE | 0 | 0.003 | 0.003 | 12.590 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | ASN | 0 | -0.014 | -0.017 | 14.794 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | ARG | 1 | 0.766 | 0.892 | 7.081 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | LEU | 0 | 0.003 | 0.000 | 9.429 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | VAL | 0 | -0.006 | -0.005 | 11.596 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | ARG | 1 | 0.894 | 0.950 | 14.453 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | ALA | 0 | 0.018 | 0.020 | 9.803 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | ILE | 0 | 0.009 | 0.005 | 11.315 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | ALA | 0 | -0.026 | -0.030 | 13.060 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ALA | 0 | -0.014 | -0.013 | 13.803 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | LEU | 0 | -0.006 | 0.018 | 9.519 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | PRO | 0 | -0.024 | -0.010 | 12.169 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | HIS | 0 | -0.014 | -0.023 | 11.625 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | PRO | 0 | -0.013 | -0.015 | 14.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | VAL | 0 | 0.020 | 0.021 | 12.286 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | VAL | 0 | -0.007 | -0.004 | 14.484 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | ALA | 0 | 0.034 | 0.020 | 14.700 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | VAL | 0 | -0.056 | -0.036 | 16.138 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | VAL | 0 | -0.009 | -0.020 | 18.037 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | 0.044 | 0.023 | 19.335 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | GLY | 0 | 0.020 | -0.009 | 22.013 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | PRO | 0 | -0.064 | -0.028 | 23.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ALA | 0 | 0.023 | 0.020 | 21.064 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | ALA | 0 | -0.018 | -0.022 | 21.994 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | GLY | 0 | 0.004 | -0.001 | 21.827 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | VAL | 0 | 0.044 | 0.011 | 17.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | GLY | 0 | 0.025 | 0.024 | 17.782 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | VAL | 0 | -0.026 | -0.012 | 18.719 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | SER | 0 | 0.014 | -0.005 | 19.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | ILE | 0 | -0.009 | 0.005 | 13.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ALA | 0 | 0.005 | -0.006 | 16.487 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | LEU | 0 | -0.037 | -0.032 | 18.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | ALA | 0 | -0.012 | 0.015 | 16.383 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | CYS | 0 | -0.114 | -0.044 | 15.228 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | ASP | -1 | -0.763 | -0.883 | 17.081 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | VAL | 0 | -0.055 | -0.024 | 18.727 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | VAL | 0 | 0.015 | -0.001 | 19.062 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | LEU | 0 | -0.005 | 0.004 | 20.369 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | ALA | 0 | 0.022 | 0.006 | 21.812 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | SER | 0 | 0.034 | 0.027 | 24.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | GLU | -1 | -0.891 | -0.962 | 26.297 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | ASN | 0 | -0.051 | -0.023 | 26.624 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | ALA | 0 | -0.071 | -0.008 | 24.880 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | PHE | 0 | -0.005 | -0.019 | 26.457 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | PHE | 0 | 0.030 | 0.012 | 22.433 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | MET | 0 | -0.017 | -0.013 | 25.967 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | LEU | 0 | 0.032 | 0.019 | 25.301 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ALA | 0 | -0.017 | -0.033 | 26.368 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | PHE | 0 | 0.044 | 0.035 | 22.438 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | THR | 0 | 0.056 | 0.034 | 27.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | LYS | 1 | 0.898 | 0.958 | 30.951 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | ILE | 0 | -0.037 | -0.011 | 26.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | GLY | 0 | 0.056 | 0.021 | 30.482 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | LEU | 0 | -0.054 | -0.002 | 25.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | MET | 0 | -0.027 | -0.021 | 26.788 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | PRO | 0 | -0.069 | -0.052 | 25.368 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | ASP | -1 | -0.766 | -0.869 | 20.526 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLY | 0 | -0.007 | -0.021 | 18.541 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | GLY | 0 | 0.073 | 0.020 | 19.272 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | ALA | 0 | -0.036 | -0.009 | 21.821 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | SER | 0 | -0.061 | -0.037 | 24.094 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | ALA | 0 | -0.067 | -0.030 | 24.884 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | LEU | 0 | -0.008 | -0.009 | 20.137 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | VAL | 0 | 0.020 | 0.026 | 24.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | ALA | 0 | -0.035 | -0.030 | 26.825 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ALA | 0 | -0.027 | -0.008 | 26.298 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | ALA | 0 | 0.005 | 0.030 | 26.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | VAL | 0 | -0.023 | -0.012 | 28.408 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | GLY | 0 | 0.000 | 0.000 | 31.487 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ARG | 1 | 0.982 | 0.966 | 32.990 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | ILE | 0 | -0.018 | -0.012 | 34.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | ARG | 1 | 1.012 | 1.006 | 33.368 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | ALA | 0 | 0.067 | 0.054 | 30.658 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | MET | 0 | -0.052 | -0.041 | 31.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | GLN | 0 | 0.005 | 0.014 | 34.445 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | MET | 0 | -0.009 | -0.006 | 27.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | ALA | 0 | 0.007 | 0.002 | 30.277 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | LEU | 0 | -0.037 | -0.027 | 31.470 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | LEU | 0 | -0.065 | -0.024 | 34.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | PRO | 0 | -0.002 | 0.030 | 31.257 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | GLU | -1 | -0.934 | -0.984 | 32.129 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ARG | 1 | 0.835 | 0.920 | 30.571 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | LEU | 0 | 0.051 | 0.052 | 29.358 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | PRO | 0 | 0.032 | 0.012 | 29.694 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ALA | 0 | 0.074 | 0.019 | 28.121 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | ALA | 0 | -0.011 | -0.003 | 29.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | GLU | -1 | -0.909 | -0.966 | 32.759 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | ALA | 0 | 0.006 | 0.001 | 28.038 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LEU | 0 | 0.001 | -0.011 | 29.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | ALA | 0 | -0.040 | -0.014 | 30.558 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | TRP | 0 | -0.055 | -0.048 | 31.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | GLY | 0 | -0.003 | 0.010 | 30.492 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | LEU | 0 | -0.030 | -0.016 | 25.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | VAL | 0 | -0.019 | -0.001 | 24.639 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | THR | 0 | -0.009 | 0.003 | 23.747 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ALA | 0 | -0.003 | -0.015 | 25.586 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | -0.011 | 0.003 | 26.103 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | TYR | 0 | -0.001 | 0.008 | 24.444 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | PRO | 0 | 0.094 | 0.035 | 28.792 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | ALA | 0 | -0.039 | -0.025 | 28.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | ASP | -1 | -0.969 | -0.977 | 28.010 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | GLU | -1 | -0.901 | -0.953 | 29.076 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | PHE | 0 | -0.048 | -0.020 | 21.066 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLU | -1 | -0.907 | -0.970 | 21.890 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | ALA | 0 | 0.011 | 0.016 | 22.685 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | GLU | -1 | -0.915 | -0.965 | 24.751 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | VAL | 0 | -0.038 | -0.028 | 19.110 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | ASP | -1 | -0.920 | -0.953 | 19.524 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | LYS | 1 | 0.889 | 0.942 | 21.443 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | VAL | 0 | -0.040 | -0.009 | 20.635 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | ILE | 0 | 0.030 | 0.011 | 16.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | ALA | 0 | 0.036 | 0.025 | 19.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | ARG | 1 | 0.938 | 0.969 | 21.265 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | LEU | 0 | -0.043 | -0.035 | 18.726 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | LEU | 0 | -0.016 | 0.007 | 16.203 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | SER | 0 | -0.076 | -0.026 | 19.200 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | GLY | 0 | 0.002 | 0.004 | 21.607 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | PRO | 0 | -0.018 | -0.010 | 21.766 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | ALA | 0 | 0.060 | 0.015 | 17.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | VAL | 0 | 0.026 | 0.010 | 19.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | ALA | 0 | 0.001 | -0.009 | 21.116 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | PHE | 0 | 0.003 | 0.030 | 19.662 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | ALA | 0 | 0.062 | 0.050 | 17.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | LYS | 1 | 0.919 | 0.939 | 19.145 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | THR | 0 | -0.050 | -0.043 | 22.360 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | LYS | 1 | 0.832 | 0.952 | 15.578 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | LEU | 0 | -0.007 | -0.009 | 17.328 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | ALA | 0 | -0.042 | -0.012 | 20.992 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ILE | 0 | 0.032 | 0.010 | 24.175 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ASN | 0 | 0.025 | 0.030 | 19.155 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | ALA | 0 | -0.027 | -0.004 | 23.158 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | ALA | 0 | -0.054 | -0.028 | 25.042 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | THR | 0 | -0.064 | -0.053 | 25.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | LEU | 0 | 0.004 | 0.004 | 21.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | THR | 0 | -0.011 | 0.002 | 24.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLU | -1 | -0.910 | -0.972 | 26.940 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | LEU | 0 | -0.023 | 0.004 | 18.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | ASP | -1 | -0.813 | -0.920 | 20.527 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | PRO | 0 | -0.008 | -0.009 | 22.872 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ALA | 0 | -0.046 | -0.025 | 24.508 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | LEU | 0 | 0.001 | 0.006 | 18.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | GLN | 0 | -0.068 | -0.033 | 22.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | ARG | 1 | 0.969 | 0.990 | 24.518 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | GLU | -1 | -0.775 | -0.875 | 22.711 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | PHE | 0 | -0.011 | 0.001 | 22.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | ASP | -1 | -0.907 | -0.957 | 23.744 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLY | 0 | -0.028 | -0.032 | 27.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | GLN | 0 | 0.062 | 0.000 | 23.641 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | SER | 0 | -0.019 | 0.005 | 25.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | VAL | 0 | -0.071 | -0.045 | 26.421 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | LEU | 0 | -0.005 | 0.001 | 28.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | LEU | 0 | 0.028 | 0.010 | 23.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LYS | 1 | 0.809 | 0.933 | 27.826 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | SER | 0 | -0.018 | -0.020 | 30.035 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | PRO | 0 | -0.010 | -0.021 | 32.747 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | ASP | -1 | -0.898 | -0.941 | 34.771 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | PHE | 0 | -0.002 | 0.008 | 26.253 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | VAL | 0 | -0.022 | -0.005 | 31.203 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | GLU | -1 | -0.904 | -0.952 | 32.779 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | GLY | 0 | -0.050 | -0.022 | 32.212 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | ALA | 0 | -0.036 | -0.033 | 28.986 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | THR | 0 | -0.077 | -0.024 | 30.592 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | ALA | 0 | -0.064 | -0.024 | 32.839 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |