![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NN84Q
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 | 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 | 234 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2670963.115411 |
---|---|
FMO2-HF: Nuclear repulsion | 2581574.970752 |
FMO2-HF: Total energy | -89388.144658 |
FMO2-MP2: Total energy | -89650.689882 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034920/ligand_interaction/ligand_F034920.png)
Ligand Interaction
![ligand interaction](./Kdata/F034920/ligand_interaction/ligand_interaction_F034920.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. |
20.145 | 23.049 | 0.995 | -1.251 | -2.649 | 0.002 |
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 | 0.015 | 0.017 | 3.880 | -4.509 | -3.072 | -0.007 | -0.625 | -0.806 | 0.002 |
4 | A | 20 | PHE | 0 | -0.040 | -0.028 | 2.270 | -2.956 | -1.652 | 1.003 | -0.604 | -1.703 | 0.000 |
5 | A | 21 | THR | 0 | -0.053 | -0.030 | 4.728 | -2.095 | -1.932 | -0.001 | -0.022 | -0.140 | 0.000 |
6 | A | 22 | ALA | 0 | 0.008 | 0.001 | 6.909 | -1.321 | -1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 23 | GLU | -1 | -0.919 | -0.973 | 10.303 | 21.911 | 21.911 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 24 | HIS | 0 | -0.051 | -0.024 | 8.044 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 25 | LEU | 0 | -0.011 | -0.010 | 7.666 | -1.657 | -1.657 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 26 | ALA | 0 | -0.041 | -0.015 | 10.772 | -1.391 | -1.391 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 27 | ALA | 0 | -0.036 | -0.020 | 13.548 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 28 | GLU | -1 | -0.896 | -0.940 | 11.246 | 20.788 | 20.788 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 29 | ALA | 0 | -0.022 | -0.005 | 13.753 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 30 | MET | 0 | -0.060 | -0.017 | 16.059 | -1.112 | -1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 31 | ALA | 0 | 0.000 | -0.017 | 19.235 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 32 | ALA | 0 | -0.047 | -0.035 | 22.532 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 33 | ASP | -1 | -0.857 | -0.932 | 26.119 | 9.591 | 9.591 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 34 | MET | 0 | 0.008 | 0.019 | 20.315 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 35 | ASP | -1 | -0.786 | -0.848 | 25.801 | 10.393 | 10.393 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 36 | PRO | 0 | 0.013 | 0.006 | 28.944 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 37 | TRP | 0 | -0.047 | -0.046 | 30.510 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 38 | LEU | 0 | 0.011 | 0.018 | 33.806 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 39 | VAL | 0 | -0.017 | -0.020 | 34.875 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 40 | PHE | 0 | 0.032 | 0.025 | 38.156 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 41 | ASP | -1 | -0.744 | -0.850 | 38.186 | 8.275 | 8.275 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 42 | ALA | 0 | 0.042 | 0.022 | 40.639 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 43 | ARG | 1 | 0.717 | 0.834 | 35.505 | -8.625 | -8.625 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 44 | THR | 0 | -0.049 | -0.035 | 38.360 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 45 | THR | 0 | -0.018 | -0.010 | 41.477 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 46 | PRO | 0 | 0.022 | 0.017 | 44.132 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 47 | ALA | 0 | 0.047 | 0.011 | 47.990 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 48 | THR | 0 | -0.021 | -0.014 | 49.368 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 49 | GLU | -1 | -0.914 | -0.959 | 47.426 | 6.660 | 6.660 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | LEU | 0 | -0.020 | 0.009 | 46.146 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | ASP | -1 | -0.779 | -0.879 | 48.282 | 6.082 | 6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | ALA | 0 | 0.001 | 0.008 | 49.588 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | TRP | 0 | -0.018 | -0.013 | 40.626 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | LEU | 0 | -0.024 | -0.021 | 46.018 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | ALA | 0 | -0.031 | -0.011 | 47.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 56 | LYS | 1 | 0.890 | 0.958 | 42.784 | -7.304 | -7.304 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | TYR | 0 | 0.006 | 0.002 | 41.256 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 58 | PRO | 0 | 0.044 | 0.037 | 44.650 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 59 | PRO | 0 | 0.034 | 0.006 | 43.714 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 60 | SER | 0 | -0.105 | -0.076 | 44.511 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 61 | GLN | 0 | -0.029 | -0.016 | 45.949 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 62 | VAL | 0 | 0.039 | 0.028 | 39.826 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 63 | THR | 0 | -0.024 | -0.015 | 40.187 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 64 | ARG | 1 | 0.734 | 0.833 | 30.368 | -9.406 | -9.406 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 65 | TYR | 0 | -0.025 | -0.033 | 32.462 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 66 | GLY | 0 | 0.073 | 0.068 | 35.944 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 67 | ASP | -1 | -0.813 | -0.886 | 38.125 | 7.785 | 7.785 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 68 | PRO | 0 | 0.019 | 0.001 | 40.680 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 69 | GLY | 0 | 0.006 | 0.007 | 43.440 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 70 | SER | 0 | -0.034 | 0.001 | 41.543 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 71 | PRO | 0 | -0.056 | -0.015 | 42.878 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 72 | ASN | 0 | -0.068 | -0.065 | 37.414 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | SER | 0 | 0.004 | -0.021 | 36.507 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | GLU | -1 | -0.853 | -0.900 | 32.731 | 9.290 | 9.290 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 75 | PRO | 0 | 0.006 | 0.002 | 31.478 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 76 | VAL | 0 | -0.029 | -0.008 | 33.152 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 77 | GLY | 0 | 0.013 | 0.012 | 31.955 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 78 | TRP | 0 | -0.081 | -0.060 | 32.730 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 79 | ILE | 0 | 0.028 | 0.025 | 35.703 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | ALA | 0 | -0.047 | -0.037 | 36.786 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | VAL | 0 | 0.004 | 0.000 | 38.843 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | TYR | 0 | -0.006 | -0.001 | 34.314 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | GLY | 0 | 0.096 | 0.041 | 40.506 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | GLN | 0 | -0.009 | -0.022 | 42.068 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | GLY | 0 | 0.031 | 0.017 | 42.271 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | TYR | 0 | -0.022 | -0.005 | 33.722 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | SER | 0 | 0.008 | -0.001 | 35.537 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | PRO | 0 | -0.029 | -0.002 | 31.061 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | ASN | 0 | 0.025 | -0.001 | 32.812 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | SER | 0 | -0.033 | -0.006 | 30.198 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | GLY | 0 | 0.043 | 0.024 | 32.306 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ASP | -1 | -0.823 | -0.918 | 27.531 | 11.432 | 11.432 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | VAL | 0 | -0.032 | -0.035 | 26.607 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | GLN | 0 | 0.032 | 0.027 | 22.199 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | GLY | 0 | 0.032 | 0.015 | 25.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | LEU | 0 | -0.072 | -0.042 | 28.305 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | GLN | 0 | -0.041 | -0.042 | 24.987 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | ALA | 0 | 0.065 | 0.044 | 25.385 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | ALA | 0 | -0.021 | -0.020 | 26.906 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | TRP | 0 | -0.021 | -0.016 | 29.434 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | GLU | -1 | -0.889 | -0.949 | 24.503 | 11.540 | 11.540 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | ALA | 0 | 0.035 | 0.029 | 28.975 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | LEU | 0 | -0.029 | -0.009 | 30.720 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | GLN | 0 | -0.037 | -0.030 | 31.226 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | THR | 0 | -0.026 | -0.010 | 29.804 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | SER | 0 | -0.070 | -0.046 | 32.222 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | GLY | 0 | -0.013 | 0.004 | 35.511 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | ARG | 1 | 0.923 | 0.966 | 37.663 | -7.518 | -7.518 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | PRO | 0 | -0.018 | -0.008 | 39.336 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | ILE | 0 | 0.022 | 0.021 | 35.528 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | THR | 0 | -0.004 | -0.007 | 39.852 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | PRO | 0 | 0.066 | 0.021 | 40.951 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | GLY | 0 | 0.016 | 0.022 | 42.225 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | THR | 0 | 0.015 | -0.002 | 38.838 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | LEU | 0 | 0.016 | 0.012 | 36.124 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ARG | 1 | 0.905 | 0.961 | 38.364 | -6.658 | -6.658 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | GLN | 0 | 0.014 | 0.002 | 40.289 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | LEU | 0 | 0.004 | 0.018 | 33.627 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | ALA | 0 | 0.013 | -0.001 | 35.845 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | ILE | 0 | 0.010 | -0.001 | 37.236 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | THR | 0 | -0.052 | -0.028 | 35.286 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | HIS | 0 | 0.008 | 0.007 | 31.564 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | HIS | 0 | 0.001 | -0.002 | 33.604 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | VAL | 0 | -0.058 | -0.009 | 31.774 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | LEU | 0 | -0.012 | -0.019 | 34.934 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | SER | 0 | 0.037 | 0.020 | 35.915 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | GLY | 0 | -0.004 | -0.019 | 38.118 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | LYS | 1 | 0.753 | 0.885 | 36.039 | -8.383 | -8.383 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | TRP | 0 | -0.011 | -0.001 | 41.248 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | LEU | 0 | -0.043 | -0.011 | 39.779 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | MET | 0 | 0.005 | 0.014 | 43.950 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | HIS | 0 | 0.055 | 0.031 | 45.006 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | LEU | 0 | -0.038 | -0.018 | 46.720 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | ALA | 0 | 0.014 | 0.015 | 47.207 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | PRO | 0 | 0.026 | 0.022 | 46.566 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | GLY | 0 | 0.041 | 0.011 | 48.421 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | PHE | 0 | 0.049 | 0.023 | 51.261 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | LYS | 1 | 0.944 | 0.964 | 53.334 | -5.489 | -5.489 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | LEU | 0 | 0.015 | 0.021 | 45.457 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | ASP | -1 | -0.754 | -0.854 | 48.645 | 6.464 | 6.464 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | HIS | 0 | -0.028 | -0.007 | 49.977 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ALA | 0 | -0.011 | -0.013 | 49.944 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | TRP | 0 | 0.013 | 0.007 | 41.715 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | ALA | 0 | 0.033 | 0.014 | 47.853 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLY | 0 | -0.011 | -0.007 | 50.047 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | ILE | 0 | -0.017 | -0.020 | 45.950 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ALA | 0 | 0.010 | 0.010 | 45.908 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | ARG | 1 | 0.848 | 0.885 | 46.889 | -5.942 | -5.942 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | 0.011 | 0.004 | 49.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | VAL | 0 | -0.060 | -0.022 | 43.091 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | VAL | 0 | -0.023 | -0.007 | 45.700 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | GLU | -1 | -0.868 | -0.916 | 47.512 | 5.913 | 5.913 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | GLY | 0 | -0.012 | 0.009 | 47.562 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ARG | 1 | 0.789 | 0.871 | 48.651 | -5.976 | -5.976 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | LEU | 0 | -0.036 | -0.012 | 45.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLN | 0 | 0.009 | -0.007 | 41.405 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | VAL | 0 | 0.009 | -0.004 | 37.616 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ALA | 0 | -0.011 | 0.004 | 41.046 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | LYS | 1 | 0.885 | 0.950 | 33.710 | -8.831 | -8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | VAL | 0 | 0.007 | 0.005 | 40.128 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | SER | 0 | 0.016 | 0.024 | 38.346 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | PRO | 0 | 0.026 | 0.027 | 37.161 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ARG | 1 | 0.890 | 0.940 | 39.870 | -6.616 | -6.616 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | ALA | 0 | 0.031 | 0.020 | 39.885 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | LYS | 1 | 0.819 | 0.898 | 37.288 | -8.254 | -8.254 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | GLU | -1 | -0.891 | -0.949 | 41.150 | 7.335 | 7.335 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | GLY | 0 | -0.039 | -0.013 | 44.450 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | GLY | 0 | 0.000 | 0.000 | 43.897 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ARG | 1 | 0.804 | 0.871 | 43.883 | -6.551 | -6.551 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLN | 0 | -0.028 | -0.021 | 42.125 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | VAL | 0 | -0.013 | -0.019 | 39.577 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | ILE | 0 | 0.029 | 0.006 | 42.243 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | CYS | 0 | -0.064 | -0.036 | 38.460 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | VAL | 0 | 0.037 | 0.011 | 41.773 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | TYR | 0 | 0.010 | -0.009 | 35.261 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | THR | 0 | -0.045 | -0.018 | 41.241 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | ASP | -1 | -0.759 | -0.876 | 39.826 | 7.495 | 7.495 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ASP | -1 | -0.762 | -0.855 | 40.140 | 7.473 | 7.473 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | PHE | 0 | -0.034 | 0.000 | 38.968 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | THR | 0 | -0.127 | -0.094 | 42.643 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | ASP | -1 | -0.747 | -0.865 | 45.348 | 6.199 | 6.199 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | ARG | 1 | 0.933 | 0.956 | 48.080 | -5.668 | -5.668 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | LEU | 0 | -0.036 | -0.009 | 50.528 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | GLY | 0 | 0.116 | 0.051 | 48.319 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | VAL | 0 | -0.032 | -0.009 | 46.117 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | LEU | 0 | 0.004 | -0.004 | 48.655 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | GLU | -1 | -0.900 | -0.939 | 51.309 | 5.920 | 5.920 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ALA | 0 | 0.040 | 0.012 | 47.545 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | ASP | -1 | -0.805 | -0.841 | 49.574 | 5.876 | 5.876 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | SER | 0 | 0.001 | -0.016 | 51.697 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ALA | 0 | -0.002 | 0.004 | 50.654 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | ILE | 0 | -0.007 | -0.003 | 47.515 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | ARG | 1 | 0.730 | 0.823 | 51.682 | -5.927 | -5.927 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | ALA | 0 | -0.009 | 0.003 | 55.368 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | ALA | 0 | -0.002 | 0.021 | 52.613 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | GLY | 0 | -0.006 | -0.006 | 54.546 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | ILE | 0 | -0.046 | -0.013 | 50.677 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | LYS | 1 | 0.932 | 0.966 | 54.064 | -5.286 | -5.286 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | CYS | 0 | -0.059 | -0.021 | 50.772 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | LEU | 0 | -0.025 | -0.009 | 49.486 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | LEU | 0 | 0.024 | 0.027 | 48.508 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | THR | 0 | -0.030 | -0.032 | 44.986 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | TYR | 0 | 0.076 | 0.016 | 42.052 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.826 | 0.908 | 36.533 | -8.118 | -8.118 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | PRO | 0 | 0.032 | 0.025 | 38.566 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ASP | -1 | -0.772 | -0.861 | 33.926 | 8.736 | 8.736 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | VAL | 0 | 0.043 | 0.037 | 33.669 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | TYR | 0 | -0.019 | -0.024 | 33.765 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | THR | 0 | -0.053 | -0.031 | 31.497 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | TYR | 0 | 0.063 | 0.013 | 28.417 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | LEU | 0 | 0.011 | 0.023 | 28.831 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLY | 0 | 0.024 | 0.025 | 30.748 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | ILE | 0 | -0.016 | 0.024 | 31.398 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | TYR | 0 | -0.011 | -0.019 | 29.840 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ARG | 1 | 0.981 | 0.975 | 35.942 | -8.255 | -8.255 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | ALA | 0 | 0.005 | 0.010 | 36.916 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | ASN | 0 | 0.004 | 0.002 | 36.872 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | ARG | 1 | 1.029 | 1.020 | 31.339 | -9.225 | -9.225 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | TRP | 0 | 0.009 | 0.004 | 31.596 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | HIS | 0 | -0.057 | -0.031 | 38.479 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LEU | 0 | 0.000 | 0.013 | 37.947 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | CYS | 0 | -0.010 | 0.002 | 41.275 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | PRO | 0 | -0.028 | -0.011 | 39.551 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | THR | 0 | -0.031 | -0.028 | 40.537 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | LEU | 0 | 0.018 | 0.028 | 43.041 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | TYR | 0 | 0.019 | -0.003 | 45.140 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | GLU | -1 | -0.805 | -0.880 | 47.310 | 6.190 | 6.190 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | SER | 0 | 0.009 | -0.008 | 49.938 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ARG | 1 | 0.856 | 0.896 | 52.019 | -5.827 | -5.827 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.046 | 0.033 | 55.466 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | GLN | 0 | 0.006 | -0.001 | 58.177 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | LEU | 0 | -0.039 | -0.021 | 61.265 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | GLY | 0 | 0.039 | 0.027 | 64.421 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | GLY | 0 | 0.005 | 0.003 | 67.854 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | SER | 0 | -0.001 | -0.008 | 68.514 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | ALA | 0 | 0.029 | 0.032 | 68.246 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | ARG | 1 | 0.859 | 0.913 | 61.029 | -5.049 | -5.049 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | 0.065 | 0.032 | 61.764 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | SER | 0 | -0.062 | -0.057 | 55.405 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | ARG | 1 | 0.795 | 0.879 | 57.562 | -5.293 | -5.293 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | VAL | 0 | 0.030 | 0.009 | 52.054 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | LEU | 0 | -0.027 | -0.004 | 52.966 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | ASP | -1 | -0.767 | -0.871 | 49.829 | 6.436 | 6.436 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | ARG | 1 | 0.847 | 0.892 | 47.447 | -6.388 | -6.388 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | ALA | 0 | -0.039 | -0.017 | 46.451 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | ASN | 0 | -0.078 | -0.063 | 48.391 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASN | 0 | -0.056 | -0.022 | 51.802 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | VAL | 0 | 0.025 | 0.016 | 53.946 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | GLU | -1 | -0.826 | -0.878 | 54.704 | 5.347 | 5.347 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | LEU | 0 | -0.030 | -0.017 | 50.933 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |