![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 897LY
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 | OptHSide |
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 | -2665082.38192 |
---|---|
FMO2-HF: Nuclear repulsion | 2575694.89063 |
FMO2-HF: Total energy | -89387.49129 |
FMO2-MP2: Total energy | -89650.0951 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034921/ligand_interaction/ligand_F034921.png)
Ligand Interaction
![ligand interaction](./Kdata/F034921/ligand_interaction/ligand_interaction_F034921.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. |
19.813 | 22.929 | 1.553 | -1.554 | -3.114 | 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 | 0.022 | 0.031 | 3.540 | -5.429 | -3.636 | 0.002 | -0.801 | -0.993 | 0.002 |
4 | A | 20 | PHE | 0 | -0.045 | -0.033 | 2.190 | -2.899 | -1.733 | 1.552 | -0.733 | -1.985 | -0.001 |
5 | A | 21 | THR | 0 | -0.058 | -0.031 | 4.749 | -2.286 | -2.129 | -0.001 | -0.020 | -0.136 | 0.000 |
6 | A | 22 | ALA | 0 | 0.018 | 0.001 | 7.098 | -1.389 | -1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 23 | GLU | -1 | -0.925 | -0.971 | 10.628 | 21.605 | 21.605 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 24 | HIS | 0 | -0.045 | -0.023 | 8.174 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 25 | LEU | 0 | 0.000 | -0.011 | 7.815 | -1.516 | -1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 26 | ALA | 0 | -0.050 | -0.010 | 10.920 | -1.398 | -1.398 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 27 | ALA | 0 | -0.053 | -0.036 | 13.720 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 28 | GLU | -1 | -0.900 | -0.930 | 11.404 | 20.253 | 20.253 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 29 | ALA | 0 | -0.020 | -0.004 | 13.925 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 30 | MET | 0 | -0.053 | -0.018 | 16.273 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 31 | ALA | 0 | 0.006 | -0.010 | 19.503 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 32 | ALA | 0 | -0.045 | -0.036 | 22.686 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 33 | ASP | -1 | -0.859 | -0.940 | 26.147 | 9.600 | 9.600 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 34 | MET | 0 | 0.004 | 0.021 | 20.289 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 35 | ASP | -1 | -0.786 | -0.851 | 25.663 | 10.215 | 10.215 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 36 | PRO | 0 | 0.025 | 0.018 | 28.968 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 37 | TRP | 0 | -0.046 | -0.049 | 30.651 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 38 | LEU | 0 | -0.002 | 0.009 | 33.781 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 39 | VAL | 0 | -0.018 | -0.024 | 34.919 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 40 | PHE | 0 | 0.014 | 0.024 | 38.219 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 41 | ASP | -1 | -0.747 | -0.863 | 37.878 | 8.231 | 8.231 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 42 | ALA | 0 | 0.062 | 0.023 | 40.339 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 43 | ARG | 1 | 0.688 | 0.825 | 35.414 | -8.586 | -8.586 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 44 | THR | 0 | -0.033 | -0.013 | 38.667 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 45 | THR | 0 | -0.024 | -0.008 | 41.686 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 46 | PRO | 0 | 0.010 | 0.014 | 44.235 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 47 | ALA | 0 | 0.064 | 0.014 | 48.033 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 48 | THR | 0 | -0.021 | -0.013 | 49.476 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 49 | GLU | -1 | -0.930 | -0.971 | 47.572 | 6.625 | 6.625 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | LEU | 0 | -0.021 | 0.008 | 46.577 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | ASP | -1 | -0.818 | -0.909 | 48.577 | 6.050 | 6.050 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | ALA | 0 | 0.025 | 0.013 | 49.556 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | TRP | 0 | -0.004 | 0.001 | 40.670 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | LEU | 0 | -0.042 | -0.036 | 46.349 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | ALA | 0 | -0.034 | -0.006 | 48.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 56 | LYS | 1 | 0.899 | 0.959 | 43.132 | -7.193 | -7.193 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | TYR | 0 | 0.001 | -0.003 | 41.355 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 58 | PRO | 0 | 0.047 | 0.039 | 44.659 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 59 | PRO | 0 | 0.043 | 0.009 | 43.647 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 60 | SER | 0 | -0.120 | -0.078 | 44.437 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 61 | GLN | 0 | -0.001 | -0.010 | 46.115 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 62 | VAL | 0 | 0.035 | 0.035 | 39.875 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 63 | THR | 0 | -0.008 | -0.003 | 40.269 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 64 | ARG | 1 | 0.726 | 0.838 | 30.758 | -9.256 | -9.256 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 65 | TYR | 0 | 0.000 | -0.024 | 32.385 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 66 | GLY | 0 | 0.044 | 0.051 | 36.127 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 67 | ASP | -1 | -0.812 | -0.898 | 38.108 | 7.764 | 7.764 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 68 | PRO | 0 | 0.046 | 0.014 | 40.676 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 69 | GLY | 0 | -0.023 | -0.006 | 43.338 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 70 | SER | 0 | -0.027 | -0.001 | 41.773 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 71 | PRO | 0 | -0.061 | -0.023 | 43.010 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 72 | ASN | 0 | -0.067 | -0.049 | 37.285 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | SER | 0 | 0.045 | 0.012 | 37.047 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | GLU | -1 | -0.923 | -0.948 | 32.349 | 9.504 | 9.504 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 75 | PRO | 0 | 0.000 | -0.003 | 31.592 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 76 | VAL | 0 | -0.016 | 0.001 | 33.060 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 77 | GLY | 0 | 0.011 | 0.006 | 32.319 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 78 | TRP | 0 | -0.088 | -0.060 | 32.889 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 79 | ILE | 0 | 0.027 | 0.031 | 35.924 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | ALA | 0 | -0.044 | -0.035 | 36.876 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | VAL | 0 | 0.001 | -0.006 | 38.931 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | TYR | 0 | -0.002 | 0.001 | 34.101 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | GLY | 0 | 0.097 | 0.038 | 40.453 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | GLN | 0 | 0.002 | -0.025 | 41.781 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | GLY | 0 | 0.026 | 0.015 | 42.019 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | TYR | 0 | -0.024 | -0.002 | 33.785 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | SER | 0 | 0.005 | -0.005 | 35.717 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | PRO | 0 | -0.028 | -0.001 | 31.139 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | ASN | 0 | 0.019 | -0.004 | 32.948 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | SER | 0 | -0.032 | -0.001 | 29.823 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | GLY | 0 | 0.022 | 0.013 | 31.954 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ASP | -1 | -0.853 | -0.933 | 27.554 | 11.211 | 11.211 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | VAL | 0 | 0.001 | -0.027 | 26.502 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | GLN | 0 | 0.012 | 0.017 | 21.498 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | GLY | 0 | 0.035 | 0.016 | 25.249 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | LEU | 0 | -0.064 | -0.027 | 27.916 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | GLN | 0 | -0.010 | -0.025 | 24.891 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | ALA | 0 | 0.051 | 0.044 | 25.278 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | ALA | 0 | -0.027 | -0.032 | 26.657 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | TRP | 0 | -0.020 | -0.027 | 29.017 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | GLU | -1 | -0.912 | -0.956 | 24.288 | 11.432 | 11.432 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | ALA | 0 | 0.012 | 0.012 | 28.817 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | LEU | 0 | -0.040 | -0.014 | 30.430 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | GLN | 0 | -0.049 | -0.029 | 30.774 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | THR | 0 | 0.011 | 0.008 | 29.348 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | SER | 0 | -0.039 | -0.026 | 32.438 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | GLY | 0 | -0.022 | 0.019 | 35.544 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | ARG | 1 | 0.918 | 0.929 | 37.934 | -7.380 | -7.380 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | PRO | 0 | -0.009 | 0.015 | 39.181 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | ILE | 0 | 0.033 | 0.019 | 35.596 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | THR | 0 | 0.023 | 0.010 | 39.855 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | PRO | 0 | 0.064 | 0.019 | 41.023 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | GLY | 0 | 0.017 | 0.014 | 42.333 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | THR | 0 | -0.015 | -0.014 | 39.150 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | LEU | 0 | 0.012 | 0.008 | 35.867 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ARG | 1 | 0.955 | 0.982 | 38.175 | -6.652 | -6.652 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | GLN | 0 | -0.003 | -0.003 | 39.989 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | LEU | 0 | 0.017 | 0.012 | 33.495 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | ALA | 0 | 0.029 | 0.007 | 35.551 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | ILE | 0 | 0.004 | 0.002 | 36.756 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | THR | 0 | -0.047 | -0.016 | 34.982 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | HIS | 0 | 0.022 | 0.012 | 31.183 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | HIS | 0 | -0.005 | 0.007 | 33.282 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | VAL | 0 | -0.049 | -0.009 | 31.530 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | LEU | 0 | 0.000 | -0.011 | 34.753 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | SER | 0 | 0.037 | 0.034 | 35.952 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | GLY | 0 | 0.005 | -0.014 | 37.842 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | LYS | 1 | 0.749 | 0.883 | 35.863 | -8.324 | -8.324 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | TRP | 0 | -0.013 | -0.001 | 41.036 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | LEU | 0 | -0.038 | -0.009 | 39.553 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | MET | 0 | 0.029 | 0.018 | 43.716 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | HIS | 0 | 0.041 | 0.022 | 44.830 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | LEU | 0 | -0.055 | -0.035 | 46.478 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | ALA | 0 | -0.013 | 0.006 | 47.378 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | PRO | 0 | 0.049 | 0.029 | 46.808 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | GLY | 0 | 0.036 | 0.018 | 48.774 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | PHE | 0 | 0.048 | 0.017 | 51.377 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | LYS | 1 | 0.949 | 0.968 | 53.465 | -5.447 | -5.447 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | LEU | 0 | 0.012 | 0.020 | 45.705 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | ASP | -1 | -0.747 | -0.855 | 48.673 | 6.440 | 6.440 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | HIS | 0 | -0.035 | -0.012 | 50.211 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ALA | 0 | 0.013 | -0.004 | 50.319 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | TRP | 0 | 0.028 | 0.010 | 41.976 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | ALA | 0 | 0.006 | 0.009 | 48.092 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLY | 0 | 0.006 | 0.004 | 50.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | ILE | 0 | 0.002 | -0.014 | 46.025 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ALA | 0 | 0.006 | 0.011 | 46.064 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | ARG | 1 | 0.863 | 0.902 | 47.039 | -5.907 | -5.907 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | 0.018 | 0.007 | 49.616 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | VAL | 0 | -0.085 | -0.037 | 43.219 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | VAL | 0 | -0.026 | -0.011 | 45.911 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | GLU | -1 | -0.863 | -0.906 | 47.625 | 5.882 | 5.882 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | GLY | 0 | -0.004 | 0.011 | 47.761 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ARG | 1 | 0.790 | 0.876 | 48.849 | -5.961 | -5.961 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | LEU | 0 | -0.033 | -0.013 | 45.865 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLN | 0 | 0.008 | 0.000 | 41.201 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | VAL | 0 | 0.009 | -0.003 | 37.791 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ALA | 0 | -0.009 | 0.001 | 41.255 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | LYS | 1 | 0.897 | 0.970 | 33.633 | -8.831 | -8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | VAL | 0 | -0.002 | 0.002 | 39.957 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | SER | 0 | 0.014 | 0.024 | 38.622 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | PRO | 0 | 0.008 | 0.016 | 37.190 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ARG | 1 | 0.885 | 0.936 | 40.175 | -6.609 | -6.609 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | ALA | 0 | 0.018 | 0.010 | 39.807 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | LYS | 1 | 0.839 | 0.908 | 37.272 | -8.160 | -8.160 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | GLU | -1 | -0.917 | -0.952 | 41.371 | 7.269 | 7.269 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | GLY | 0 | -0.024 | -0.020 | 44.374 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | GLY | 0 | 0.044 | 0.040 | 44.044 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ARG | 1 | 0.816 | 0.875 | 43.908 | -6.478 | -6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLN | 0 | -0.044 | -0.037 | 42.309 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | VAL | 0 | -0.007 | -0.020 | 39.666 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | ILE | 0 | 0.039 | 0.016 | 42.323 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | CYS | 0 | -0.075 | -0.038 | 38.264 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | VAL | 0 | 0.051 | 0.021 | 41.729 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | TYR | 0 | -0.001 | -0.011 | 35.595 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | THR | 0 | 0.014 | 0.011 | 41.310 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | ASP | -1 | -0.772 | -0.891 | 39.962 | 7.462 | 7.462 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ASP | -1 | -0.766 | -0.860 | 40.038 | 7.418 | 7.418 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | PHE | 0 | -0.068 | -0.030 | 38.935 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | THR | 0 | -0.148 | -0.108 | 42.663 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | ASP | -1 | -0.796 | -0.898 | 45.292 | 6.218 | 6.218 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | ARG | 1 | 0.924 | 0.943 | 47.600 | -5.702 | -5.702 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | LEU | 0 | -0.017 | -0.006 | 50.284 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | GLY | 0 | 0.138 | 0.081 | 48.161 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | VAL | 0 | -0.062 | -0.028 | 45.959 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | LEU | 0 | -0.015 | -0.022 | 48.348 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | GLU | -1 | -0.887 | -0.927 | 51.149 | 5.915 | 5.915 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ALA | 0 | 0.038 | 0.019 | 47.429 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | ASP | -1 | -0.813 | -0.860 | 49.464 | 5.864 | 5.864 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | SER | 0 | -0.024 | -0.028 | 51.481 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ALA | 0 | 0.004 | 0.008 | 50.842 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | ILE | 0 | 0.001 | 0.001 | 47.519 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | ARG | 1 | 0.735 | 0.832 | 51.777 | -5.896 | -5.896 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | ALA | 0 | -0.012 | 0.004 | 55.322 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | ALA | 0 | -0.006 | 0.015 | 52.947 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | GLY | 0 | -0.034 | -0.020 | 54.986 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | ILE | 0 | -0.026 | 0.002 | 50.984 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | LYS | 1 | 0.919 | 0.952 | 54.382 | -5.263 | -5.263 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | CYS | 0 | -0.065 | -0.017 | 50.585 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | LEU | 0 | -0.013 | 0.000 | 49.411 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | LEU | 0 | 0.021 | 0.023 | 48.151 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | THR | 0 | -0.012 | -0.018 | 44.948 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | TYR | 0 | 0.058 | 0.014 | 42.063 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.837 | 0.927 | 36.347 | -8.052 | -8.052 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | PRO | 0 | 0.043 | 0.020 | 38.745 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ASP | -1 | -0.799 | -0.882 | 33.850 | 8.632 | 8.632 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | VAL | 0 | 0.073 | 0.052 | 33.596 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | TYR | 0 | -0.011 | -0.010 | 33.408 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | THR | 0 | -0.037 | -0.022 | 31.642 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | TYR | 0 | 0.054 | 0.019 | 28.215 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | LEU | 0 | -0.024 | -0.005 | 28.830 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLY | 0 | 0.022 | 0.016 | 30.562 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | ILE | 0 | -0.026 | -0.002 | 31.336 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | TYR | 0 | 0.010 | -0.002 | 29.673 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ARG | 1 | 0.960 | 0.969 | 35.580 | -8.264 | -8.264 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | ALA | 0 | 0.020 | 0.008 | 37.598 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | ASN | 0 | -0.001 | 0.007 | 36.710 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | ARG | 1 | 1.023 | 1.019 | 31.569 | -9.122 | -9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | TRP | 0 | 0.013 | 0.004 | 31.433 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | HIS | 0 | -0.065 | -0.036 | 38.403 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LEU | 0 | 0.023 | 0.029 | 37.994 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | CYS | 0 | -0.047 | -0.017 | 40.897 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | PRO | 0 | -0.017 | -0.009 | 39.188 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | THR | 0 | -0.035 | -0.037 | 40.661 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | LEU | 0 | 0.038 | 0.029 | 43.064 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | TYR | 0 | 0.028 | 0.015 | 45.146 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | GLU | -1 | -0.816 | -0.888 | 47.316 | 6.153 | 6.153 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | SER | 0 | 0.005 | -0.003 | 49.957 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ARG | 1 | 0.840 | 0.893 | 52.066 | -5.788 | -5.788 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.069 | 0.023 | 55.253 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | GLN | 0 | -0.010 | -0.023 | 58.049 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | LEU | 0 | -0.044 | -0.009 | 61.244 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | GLY | 0 | 0.047 | 0.026 | 64.046 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | GLY | 0 | 0.001 | -0.001 | 67.211 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | SER | 0 | -0.006 | -0.007 | 68.416 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | ALA | 0 | 0.042 | 0.038 | 68.008 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | ARG | 1 | 0.878 | 0.915 | 60.668 | -5.040 | -5.040 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | 0.058 | 0.035 | 61.414 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | SER | 0 | -0.074 | -0.037 | 55.202 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | ARG | 1 | 0.827 | 0.896 | 57.444 | -5.277 | -5.277 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | VAL | 0 | 0.028 | 0.005 | 51.746 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | LEU | 0 | -0.025 | 0.004 | 53.170 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | ASP | -1 | -0.787 | -0.883 | 49.912 | 6.360 | 6.360 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | ARG | 1 | 0.842 | 0.896 | 47.371 | -6.339 | -6.339 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | ALA | 0 | -0.040 | -0.019 | 46.722 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | ASN | 0 | -0.100 | -0.071 | 48.546 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASN | 0 | -0.044 | -0.020 | 51.947 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | VAL | 0 | 0.051 | 0.025 | 53.913 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | GLU | -1 | -0.845 | -0.892 | 54.701 | 5.300 | 5.300 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | LEU | 0 | -0.011 | -0.003 | 50.968 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |