![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G5R11
Calculation Name: 1ZTP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ZTP
Chain ID: A
UniProt ID: Q9H3H3
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 | 234 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2664193.287961 |
---|---|
FMO2-HF: Nuclear repulsion | 2574806.539262 |
FMO2-HF: Total energy | -89386.748699 |
FMO2-MP2: Total energy | -89649.406728 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034922/ligand_interaction/ligand_F034922.png)
Ligand Interaction
![ligand interaction](./Kdata/F034922/ligand_interaction/ligand_interaction_F034922.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:17:GLU)
Summations of interaction energy for
fragment #1(A:17: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. |
19.047 | 20.215 | 5.108 | -2.259 | -4.018 | 0.001 |
Interaction energy analysis for fragmet #1(A:17: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 | 19 | GLY | 0 | 0.032 | 0.031 | 3.526 | -5.369 | -3.564 | 0.001 | -0.809 | -0.999 | 0.002 |
4 | A | 20 | PHE | 0 | -0.050 | -0.029 | 1.870 | -2.423 | -3.226 | 5.108 | -1.432 | -2.873 | -0.001 |
5 | A | 21 | THR | 0 | -0.059 | -0.028 | 4.592 | -2.123 | -1.957 | -0.001 | -0.018 | -0.146 | 0.000 |
6 | A | 22 | ALA | 0 | 0.015 | -0.001 | 6.870 | -1.512 | -1.512 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 23 | GLU | -1 | -0.912 | -0.963 | 10.525 | 21.910 | 21.910 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 24 | HIS | 0 | 0.011 | 0.011 | 8.166 | -1.082 | -1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 25 | LEU | 0 | 0.008 | -0.012 | 8.151 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 26 | ALA | 0 | -0.057 | -0.010 | 10.783 | -1.393 | -1.393 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 27 | ALA | 0 | -0.056 | -0.038 | 13.760 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 28 | GLU | -1 | -0.942 | -0.960 | 11.181 | 19.092 | 19.092 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 29 | ALA | 0 | -0.035 | -0.009 | 13.902 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 30 | MET | 0 | -0.054 | -0.020 | 16.189 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 31 | ALA | 0 | 0.010 | -0.006 | 19.412 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 32 | ALA | 0 | -0.046 | -0.041 | 22.621 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 33 | ASP | -1 | -0.892 | -0.945 | 26.124 | 9.718 | 9.718 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 34 | MET | 0 | -0.004 | 0.017 | 20.143 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 35 | ASP | -1 | -0.787 | -0.862 | 25.559 | 10.225 | 10.225 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 36 | PRO | 0 | 0.030 | 0.018 | 28.858 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 37 | TRP | 0 | -0.074 | -0.063 | 30.571 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 38 | LEU | 0 | -0.007 | 0.005 | 33.698 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 39 | VAL | 0 | -0.024 | -0.026 | 35.002 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 40 | PHE | 0 | 0.002 | 0.024 | 38.157 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 41 | ASP | -1 | -0.783 | -0.904 | 37.408 | 8.256 | 8.256 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 42 | ALA | 0 | 0.053 | 0.011 | 40.309 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 43 | ARG | 1 | 0.706 | 0.842 | 35.518 | -8.498 | -8.498 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 44 | THR | 0 | -0.018 | 0.002 | 38.456 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 45 | THR | 0 | -0.031 | 0.005 | 41.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 46 | PRO | 0 | 0.021 | 0.024 | 44.200 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 47 | ALA | 0 | 0.060 | 0.008 | 48.001 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 48 | THR | 0 | -0.023 | -0.015 | 49.446 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 49 | GLU | -1 | -0.904 | -0.962 | 47.300 | 6.625 | 6.625 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | LEU | 0 | -0.022 | 0.005 | 46.417 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | ASP | -1 | -0.897 | -0.960 | 48.520 | 6.015 | 6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | ALA | 0 | 0.022 | 0.007 | 49.504 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | TRP | 0 | -0.007 | 0.005 | 40.568 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | LEU | 0 | -0.048 | -0.041 | 46.261 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | ALA | 0 | -0.029 | -0.002 | 47.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 56 | LYS | 1 | 0.911 | 0.968 | 43.388 | -7.114 | -7.114 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | TYR | 0 | -0.007 | -0.013 | 41.547 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 58 | PRO | 0 | 0.054 | 0.045 | 44.566 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 59 | PRO | 0 | 0.047 | 0.009 | 43.535 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 60 | SER | 0 | -0.106 | -0.076 | 44.335 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 61 | GLN | 0 | -0.012 | -0.016 | 45.993 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 62 | VAL | 0 | 0.050 | 0.038 | 39.822 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 63 | THR | 0 | -0.008 | -0.001 | 40.092 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 64 | ARG | 1 | 0.754 | 0.863 | 30.540 | -9.235 | -9.235 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 65 | TYR | 0 | 0.005 | -0.028 | 31.964 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 66 | GLY | 0 | 0.051 | 0.045 | 35.981 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 67 | ASP | -1 | -0.877 | -0.936 | 37.956 | 7.703 | 7.703 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 68 | PRO | 0 | 0.022 | -0.001 | 40.512 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 69 | GLY | 0 | -0.020 | -0.007 | 43.164 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 70 | SER | 0 | -0.030 | -0.002 | 41.638 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 71 | PRO | 0 | -0.053 | -0.021 | 43.003 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 72 | ASN | 0 | -0.071 | -0.048 | 37.140 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | SER | 0 | 0.046 | 0.011 | 36.821 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | GLU | -1 | -0.935 | -0.951 | 31.773 | 9.640 | 9.640 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 75 | PRO | 0 | -0.002 | 0.002 | 31.644 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 76 | VAL | 0 | -0.002 | 0.012 | 32.934 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 77 | GLY | 0 | 0.009 | 0.004 | 32.230 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 78 | TRP | 0 | -0.074 | -0.051 | 32.828 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 79 | ILE | 0 | 0.028 | 0.032 | 35.851 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | ALA | 0 | -0.041 | -0.040 | 36.843 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | VAL | 0 | -0.002 | -0.004 | 38.884 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | TYR | 0 | -0.002 | 0.004 | 33.990 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | GLY | 0 | 0.090 | 0.033 | 40.442 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | GLN | 0 | 0.004 | -0.025 | 41.793 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | GLY | 0 | 0.021 | 0.014 | 42.064 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | TYR | 0 | -0.025 | -0.002 | 33.860 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | SER | 0 | -0.009 | -0.008 | 35.806 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | PRO | 0 | -0.019 | 0.004 | 31.176 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | ASN | 0 | 0.031 | -0.005 | 32.885 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | SER | 0 | -0.050 | -0.010 | 29.791 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | GLY | 0 | 0.039 | 0.020 | 31.936 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ASP | -1 | -0.871 | -0.941 | 27.765 | 11.002 | 11.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | VAL | 0 | 0.005 | -0.024 | 26.090 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | GLN | 0 | 0.022 | 0.020 | 21.638 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | GLY | 0 | 0.029 | 0.016 | 25.236 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | LEU | 0 | -0.050 | -0.022 | 27.905 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | GLN | 0 | 0.015 | -0.011 | 25.237 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | ALA | 0 | 0.025 | 0.034 | 25.429 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | ALA | 0 | -0.022 | -0.032 | 26.649 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | TRP | 0 | -0.018 | -0.025 | 29.025 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | GLU | -1 | -0.908 | -0.943 | 24.679 | 11.148 | 11.148 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | ALA | 0 | 0.030 | 0.022 | 28.810 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | LEU | 0 | -0.048 | -0.026 | 30.426 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | GLN | 0 | -0.085 | -0.054 | 30.685 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | THR | 0 | 0.030 | 0.015 | 29.403 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | SER | 0 | -0.046 | -0.018 | 32.436 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | GLY | 0 | -0.021 | 0.017 | 35.541 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | ARG | 1 | 0.909 | 0.926 | 37.931 | -7.369 | -7.369 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | PRO | 0 | -0.003 | 0.016 | 39.175 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | ILE | 0 | 0.050 | 0.025 | 35.847 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | THR | 0 | 0.003 | 0.000 | 39.847 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | PRO | 0 | 0.055 | 0.014 | 41.011 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | GLY | 0 | 0.019 | 0.013 | 42.320 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | THR | 0 | 0.011 | -0.005 | 39.155 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | LEU | 0 | -0.001 | 0.002 | 35.921 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ARG | 1 | 0.960 | 0.988 | 38.162 | -6.643 | -6.643 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | GLN | 0 | 0.005 | 0.003 | 39.802 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | LEU | 0 | 0.019 | 0.014 | 33.498 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | ALA | 0 | 0.031 | 0.009 | 35.539 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | ILE | 0 | 0.000 | 0.005 | 36.743 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | THR | 0 | -0.049 | -0.022 | 35.153 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | HIS | 0 | 0.023 | 0.011 | 31.193 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | HIS | 0 | -0.009 | 0.010 | 33.268 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | VAL | 0 | -0.046 | -0.008 | 31.550 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | LEU | 0 | 0.004 | -0.010 | 34.737 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | SER | 0 | 0.028 | 0.019 | 36.019 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | GLY | 0 | 0.008 | -0.012 | 37.823 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | LYS | 1 | 0.766 | 0.899 | 35.731 | -8.324 | -8.324 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | TRP | 0 | -0.010 | 0.001 | 41.016 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | LEU | 0 | -0.030 | -0.012 | 39.541 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | MET | 0 | 0.015 | 0.013 | 43.695 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | HIS | 0 | 0.013 | -0.001 | 44.757 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | LEU | 0 | -0.050 | -0.035 | 46.456 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | ALA | 0 | -0.021 | 0.000 | 47.301 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | PRO | 0 | 0.060 | 0.038 | 46.807 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | GLY | 0 | 0.030 | 0.012 | 48.675 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | PHE | 0 | 0.048 | 0.021 | 51.286 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | LYS | 1 | 0.946 | 0.964 | 53.385 | -5.445 | -5.445 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | LEU | 0 | 0.013 | 0.019 | 45.639 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | ASP | -1 | -0.765 | -0.851 | 48.719 | 6.436 | 6.436 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | HIS | 0 | -0.031 | -0.015 | 50.132 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ALA | 0 | 0.011 | -0.003 | 50.277 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | TRP | 0 | 0.040 | 0.013 | 42.158 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | ALA | 0 | 0.006 | 0.010 | 48.038 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLY | 0 | -0.002 | -0.001 | 50.119 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | ILE | 0 | 0.014 | -0.007 | 45.958 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ALA | 0 | 0.008 | 0.010 | 46.031 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | ARG | 1 | 0.965 | 0.971 | 47.003 | -5.869 | -5.869 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | -0.007 | -0.008 | 49.706 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | VAL | 0 | -0.079 | -0.029 | 43.225 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | VAL | 0 | -0.023 | -0.013 | 45.922 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | GLU | -1 | -0.889 | -0.933 | 47.612 | 5.823 | 5.823 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | GLY | 0 | -0.006 | 0.011 | 47.778 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ARG | 1 | 0.812 | 0.900 | 48.866 | -5.936 | -5.936 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | LEU | 0 | -0.029 | -0.012 | 45.845 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLN | 0 | 0.019 | 0.009 | 41.304 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | VAL | 0 | 0.009 | 0.003 | 37.790 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ALA | 0 | -0.014 | -0.008 | 41.256 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | LYS | 1 | 0.928 | 0.982 | 33.617 | -8.795 | -8.795 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | VAL | 0 | 0.006 | 0.006 | 39.919 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | SER | 0 | 0.012 | 0.009 | 38.427 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | PRO | 0 | 0.013 | 0.025 | 37.053 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ARG | 1 | 0.888 | 0.938 | 40.077 | -6.616 | -6.616 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | ALA | 0 | 0.017 | 0.008 | 39.690 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | LYS | 1 | 0.917 | 0.964 | 37.116 | -8.198 | -8.198 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | GLU | -1 | -0.924 | -0.960 | 41.278 | 7.223 | 7.223 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | GLY | 0 | -0.013 | -0.012 | 44.252 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | GLY | 0 | 0.052 | 0.044 | 43.939 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ARG | 1 | 0.838 | 0.899 | 43.877 | -6.462 | -6.462 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLN | 0 | -0.043 | -0.039 | 42.257 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | VAL | 0 | -0.008 | -0.008 | 39.638 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | ILE | 0 | 0.040 | 0.015 | 42.269 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | CYS | 0 | -0.071 | -0.040 | 38.186 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | VAL | 0 | 0.042 | 0.019 | 41.706 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | TYR | 0 | -0.014 | -0.017 | 35.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | THR | 0 | 0.027 | 0.024 | 41.289 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | ASP | -1 | -0.799 | -0.915 | 39.962 | 7.460 | 7.460 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ASP | -1 | -0.750 | -0.837 | 40.019 | 7.325 | 7.325 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | PHE | 0 | -0.072 | -0.038 | 39.048 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | THR | 0 | -0.163 | -0.126 | 42.664 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | ASP | -1 | -0.802 | -0.895 | 45.276 | 6.219 | 6.219 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | ARG | 1 | 0.939 | 0.946 | 47.582 | -5.705 | -5.705 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | LEU | 0 | -0.017 | -0.007 | 50.267 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | GLY | 0 | 0.128 | 0.079 | 48.142 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | VAL | 0 | -0.059 | -0.025 | 46.059 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | LEU | 0 | -0.015 | -0.028 | 48.329 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | GLU | -1 | -0.880 | -0.927 | 51.046 | 5.928 | 5.928 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ALA | 0 | 0.032 | 0.018 | 47.443 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | ASP | -1 | -0.825 | -0.875 | 49.442 | 5.834 | 5.834 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | SER | 0 | -0.013 | -0.020 | 51.459 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ALA | 0 | -0.003 | 0.004 | 50.874 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | ILE | 0 | -0.010 | 0.001 | 47.511 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | ARG | 1 | 0.738 | 0.834 | 51.756 | -5.897 | -5.897 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | ALA | 0 | -0.004 | 0.007 | 55.300 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | ALA | 0 | -0.014 | 0.013 | 52.927 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | GLY | 0 | -0.040 | -0.022 | 54.961 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | ILE | 0 | -0.016 | 0.005 | 51.002 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | LYS | 1 | 0.931 | 0.956 | 54.353 | -5.241 | -5.241 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | CYS | 0 | -0.063 | -0.019 | 50.815 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | LEU | 0 | -0.012 | 0.003 | 49.383 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | LEU | 0 | 0.019 | 0.027 | 48.132 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | THR | 0 | -0.041 | -0.030 | 45.186 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | TYR | 0 | 0.062 | 0.011 | 41.954 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.886 | 0.954 | 36.423 | -8.049 | -8.049 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | PRO | 0 | 0.044 | 0.017 | 38.697 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ASP | -1 | -0.796 | -0.868 | 33.790 | 8.628 | 8.628 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | VAL | 0 | 0.069 | 0.049 | 33.581 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | TYR | 0 | -0.016 | -0.007 | 33.392 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | THR | 0 | -0.047 | -0.026 | 31.479 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | TYR | 0 | 0.043 | 0.012 | 28.180 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | LEU | 0 | -0.026 | -0.008 | 28.814 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLY | 0 | 0.017 | 0.013 | 30.549 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | ILE | 0 | -0.032 | -0.002 | 31.321 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | TYR | 0 | -0.030 | -0.030 | 29.765 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ARG | 1 | 0.951 | 0.964 | 35.164 | -8.283 | -8.283 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | ALA | 0 | 0.027 | 0.010 | 37.598 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | ASN | 0 | 0.021 | 0.030 | 36.380 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | ARG | 1 | 1.015 | 1.012 | 32.179 | -9.041 | -9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | TRP | 0 | 0.013 | 0.003 | 31.577 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | HIS | 0 | -0.069 | -0.036 | 38.393 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LEU | 0 | 0.031 | 0.022 | 38.293 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | CYS | 0 | -0.044 | -0.015 | 40.883 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | PRO | 0 | -0.010 | -0.011 | 39.120 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | THR | 0 | -0.044 | -0.031 | 40.645 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | LEU | 0 | 0.041 | 0.028 | 42.631 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | TYR | 0 | 0.020 | 0.016 | 45.130 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | GLU | -1 | -0.901 | -0.943 | 47.297 | 6.109 | 6.109 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | SER | 0 | 0.010 | -0.003 | 49.938 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ARG | 1 | 0.866 | 0.906 | 52.378 | -5.742 | -5.742 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.067 | 0.029 | 55.233 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | GLN | 0 | -0.006 | -0.031 | 58.028 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | LEU | 0 | -0.045 | -0.013 | 61.224 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | GLY | 0 | 0.049 | 0.030 | 64.076 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | GLY | 0 | 0.000 | -0.007 | 67.060 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | SER | 0 | -0.004 | -0.008 | 68.212 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | ALA | 0 | 0.044 | 0.040 | 67.939 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | ARG | 1 | 0.865 | 0.911 | 60.563 | -5.029 | -5.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | 0.057 | 0.036 | 61.389 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | SER | 0 | -0.092 | -0.041 | 55.251 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | ARG | 1 | 0.902 | 0.942 | 57.406 | -5.298 | -5.298 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | VAL | 0 | 0.026 | 0.010 | 51.727 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | LEU | 0 | -0.014 | 0.000 | 52.882 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | ASP | -1 | -0.788 | -0.910 | 49.479 | 6.373 | 6.373 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | ARG | 1 | 0.882 | 0.927 | 47.402 | -6.351 | -6.351 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | ALA | 0 | -0.037 | -0.012 | 46.789 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | ASN | 0 | -0.082 | -0.042 | 48.531 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASN | 0 | -0.062 | -0.027 | 51.933 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | VAL | 0 | 0.062 | 0.029 | 53.895 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | GLU | -1 | -0.902 | -0.926 | 54.685 | 5.263 | 5.263 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | LEU | 0 | -0.016 | -0.005 | 50.924 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |