FMODB ID: 5J49Z
Calculation Name: 4J9J-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4J9J
Chain ID: A
UniProt ID: Q9X0C6
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 | 232 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2747400.256651 |
---|---|
FMO2-HF: Nuclear repulsion | 2660344.179006 |
FMO2-HF: Total energy | -87056.077644 |
FMO2-MP2: Total energy | -87312.07969 |
3D Structure
Ligand structure
Ligand Interaction
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:0:LEU)
Summations of interaction energy for
fragment #1(A:0: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. |
-21.197 | -12.942 | 15.44 | -7.773 | -15.923 | -0.048 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | ASP | -1 | -0.792 | -0.871 | 3.665 | -5.758 | -3.591 | 0.012 | -1.141 | -1.039 | 0.004 |
4 | A | 3 | LYS | 1 | 0.754 | 0.855 | 5.471 | 1.639 | 1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | VAL | 0 | -0.026 | 0.004 | 7.748 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | ILE | 0 | -0.017 | 0.008 | 9.938 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ILE | 0 | -0.037 | -0.019 | 13.182 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ASN | 0 | 0.038 | 0.002 | 15.843 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | THR | 0 | 0.020 | 0.002 | 19.425 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ALA | 0 | 0.016 | 0.012 | 17.351 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ALA | 0 | 0.010 | 0.016 | 18.756 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | VAL | 0 | -0.009 | -0.011 | 20.312 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLU | -1 | -0.793 | -0.885 | 23.147 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | ASN | 0 | 0.014 | 0.030 | 20.578 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | PRO | 0 | 0.071 | 0.046 | 21.575 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | SER | 0 | -0.053 | -0.043 | 21.984 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | LEU | 0 | -0.016 | -0.005 | 15.517 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ILE | 0 | 0.009 | 0.005 | 16.765 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | THR | 0 | -0.002 | -0.011 | 16.671 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLN | 0 | -0.043 | -0.018 | 16.493 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ILE | 0 | -0.002 | 0.010 | 11.012 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | ALA | 0 | 0.027 | 0.022 | 12.522 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLN | 0 | -0.062 | -0.035 | 14.418 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | THR | 0 | -0.073 | -0.043 | 10.729 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | PHE | 0 | -0.005 | -0.015 | 6.932 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLY | 0 | 0.052 | 0.051 | 9.883 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | SER | 0 | 0.024 | -0.027 | 12.426 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLN | 0 | -0.035 | -0.021 | 9.441 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ALA | 0 | 0.003 | 0.011 | 9.096 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | VAL | 0 | -0.038 | -0.025 | 10.525 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | VAL | 0 | 0.035 | 0.021 | 13.189 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | VAL | 0 | 0.018 | -0.004 | 15.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ALA | 0 | -0.014 | -0.002 | 17.455 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ILE | 0 | -0.040 | -0.025 | 19.183 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ASP | -1 | -0.833 | -0.910 | 22.977 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ALA | 0 | -0.006 | -0.014 | 25.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | LYS | 1 | 0.882 | 0.950 | 28.733 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | ARG | 1 | 0.769 | 0.846 | 32.251 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | VAL | 0 | -0.068 | -0.055 | 35.172 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ASP | -1 | -0.920 | -0.960 | 37.946 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLY | 0 | -0.002 | 0.013 | 40.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | GLU | -1 | -0.830 | -0.917 | 37.058 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | PHE | 0 | -0.024 | -0.011 | 32.591 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | MET | 0 | -0.015 | 0.017 | 32.734 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ALA | 0 | 0.064 | 0.028 | 27.243 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | PHE | 0 | -0.067 | -0.036 | 27.321 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | THR | 0 | 0.063 | 0.033 | 23.885 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | -0.086 | -0.080 | 23.301 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.030 | 0.016 | 21.757 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | GLY | 0 | 0.050 | 0.027 | 24.009 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | LYS | 1 | 0.803 | 0.907 | 27.186 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | LYS | 1 | 0.876 | 0.939 | 27.428 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | ASN | 0 | 0.041 | 0.012 | 29.038 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | THR | 0 | -0.022 | -0.032 | 27.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | GLY | 0 | 0.008 | 0.013 | 30.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | ILE | 0 | -0.025 | -0.010 | 28.547 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | 0.039 | 0.018 | 31.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.034 | -0.026 | 27.825 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 0.880 | 0.911 | 29.744 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ASP | -1 | -0.807 | -0.876 | 31.375 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | TRP | 0 | -0.004 | -0.016 | 22.582 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | VAL | 0 | 0.020 | 0.006 | 26.231 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | VAL | 0 | 0.033 | 0.025 | 26.233 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | GLU | -1 | -0.783 | -0.871 | 25.887 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | VAL | 0 | -0.023 | -0.020 | 21.824 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | GLU | -1 | -0.699 | -0.809 | 21.916 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | LYS | 1 | 0.734 | 0.845 | 23.302 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ARG | 1 | 0.776 | 0.880 | 21.596 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | GLY | 0 | 0.057 | 0.047 | 19.665 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ALA | 0 | 0.003 | 0.000 | 17.495 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | GLY | 0 | 0.006 | 0.008 | 15.731 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | GLU | -1 | -0.808 | -0.889 | 15.284 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ILE | 0 | -0.008 | 0.003 | 18.356 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | LEU | 0 | -0.045 | -0.013 | 16.771 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LEU | 0 | 0.023 | 0.022 | 20.030 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ALA | 0 | 0.004 | -0.014 | 23.023 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | SER | 0 | -0.055 | -0.040 | 25.021 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | GLY | 0 | -0.016 | -0.029 | 32.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | TYR | 0 | 0.048 | 0.016 | 24.903 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ASP | -1 | -0.736 | -0.807 | 30.006 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | THR | 0 | 0.007 | -0.016 | 31.500 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | GLU | -1 | -0.841 | -0.898 | 33.089 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | MET | 0 | -0.012 | 0.009 | 29.334 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | ILE | 0 | -0.039 | -0.019 | 27.994 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | ARG | 1 | 0.873 | 0.930 | 30.394 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | PHE | 0 | -0.044 | -0.015 | 32.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | VAL | 0 | 0.009 | -0.013 | 27.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ARG | 1 | 0.792 | 0.879 | 25.260 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | PRO | 0 | -0.034 | -0.009 | 29.816 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LEU | 0 | -0.052 | -0.018 | 30.317 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | THR | 0 | -0.049 | -0.041 | 24.975 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | THR | 0 | -0.038 | -0.022 | 25.320 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | LEU | 0 | -0.032 | 0.002 | 20.024 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | PRO | 0 | 0.010 | 0.002 | 18.637 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ILE | 0 | -0.026 | -0.012 | 21.150 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | ILE | 0 | -0.010 | -0.008 | 16.756 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ALA | 0 | 0.033 | 0.010 | 21.361 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | SER | 0 | -0.024 | -0.028 | 21.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | GLY | 0 | 0.011 | 0.010 | 22.253 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | GLY | 0 | -0.036 | -0.025 | 24.220 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | ALA | 0 | -0.047 | -0.011 | 26.317 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | GLY | 0 | 0.039 | 0.000 | 27.257 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | LYS | 1 | 0.804 | 0.894 | 29.307 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | MET | 0 | 0.060 | 0.038 | 29.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLU | -1 | -0.816 | -0.891 | 31.674 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | HIS | 0 | 0.014 | 0.001 | 31.184 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PHE | 0 | 0.027 | 0.000 | 26.208 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | LEU | 0 | 0.000 | 0.005 | 29.563 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | GLU | -1 | -0.760 | -0.869 | 32.318 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | ALA | 0 | -0.016 | -0.002 | 28.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | PHE | 0 | -0.017 | -0.012 | 24.484 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | LEU | 0 | -0.051 | -0.010 | 29.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | -0.065 | -0.037 | 31.389 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | GLY | 0 | 0.024 | 0.008 | 29.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ALA | 0 | -0.041 | -0.013 | 25.416 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ASP | -1 | -0.781 | -0.870 | 22.143 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | LYS | 1 | 0.764 | 0.861 | 15.762 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | VAL | 0 | -0.021 | 0.008 | 22.006 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | SER | 0 | -0.006 | 0.008 | 17.769 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.006 | -0.006 | 19.556 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ASN | 0 | -0.003 | -0.028 | 17.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | THR | 0 | 0.024 | -0.001 | 20.405 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ALA | 0 | 0.043 | 0.023 | 23.716 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | ALA | 0 | 0.009 | 0.015 | 20.665 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | VAL | 0 | 0.020 | 0.002 | 20.806 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | GLU | -1 | -0.806 | -0.874 | 22.629 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | ASN | 0 | 0.004 | 0.023 | 25.842 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | PRO | 0 | 0.072 | 0.038 | 22.907 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | SER | 0 | -0.056 | -0.037 | 24.127 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | LEU | 0 | -0.019 | -0.011 | 25.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ILE | 0 | 0.001 | 0.008 | 19.527 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | THR | 0 | 0.004 | -0.007 | 23.050 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | GLN | 0 | -0.043 | -0.022 | 25.159 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ILE | 0 | 0.011 | 0.016 | 24.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | ALA | 0 | 0.017 | 0.019 | 22.640 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | GLN | 0 | -0.054 | -0.031 | 24.487 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | THR | 0 | -0.075 | -0.044 | 27.742 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | PHE | 0 | -0.009 | -0.013 | 25.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | GLY | 0 | 0.054 | 0.052 | 23.592 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | SER | 0 | 0.011 | -0.032 | 19.100 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLN | 0 | -0.036 | -0.024 | 17.721 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ALA | 0 | 0.003 | 0.013 | 18.726 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | VAL | 0 | -0.022 | -0.019 | 19.797 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | VAL | 0 | 0.031 | 0.023 | 14.917 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | VAL | 0 | 0.013 | -0.006 | 15.540 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ALA | 0 | 0.021 | 0.018 | 14.478 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ILE | 0 | 0.000 | 0.013 | 12.329 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | VAL | 0 | 0.001 | -0.005 | 13.082 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | ALA | 0 | 0.006 | 0.000 | 12.748 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | LYS | 1 | 0.897 | 0.950 | 14.359 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ARG | 1 | 0.751 | 0.827 | 9.576 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | VAL | 0 | -0.043 | -0.038 | 15.933 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ASP | -1 | -0.892 | -0.948 | 19.599 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLY | 0 | -0.028 | -0.006 | 18.462 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | GLU | -1 | -0.879 | -0.936 | 15.727 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | PHE | 0 | -0.003 | -0.007 | 9.880 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | MET | 0 | 0.009 | 0.025 | 14.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | VAL | 0 | 0.041 | 0.016 | 15.832 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | PHE | 0 | -0.033 | -0.009 | 17.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | THR | 0 | 0.035 | 0.014 | 19.339 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | TYR | 0 | -0.100 | -0.085 | 22.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | SER | 0 | -0.002 | -0.011 | 22.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | GLY | 0 | 0.029 | 0.012 | 20.336 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | LYS | 1 | 0.873 | 0.941 | 21.024 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | LYS | 1 | 0.888 | 0.950 | 23.999 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ASN | 0 | 0.054 | 0.028 | 21.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | THR | 0 | -0.035 | -0.048 | 20.764 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | GLY | 0 | 0.007 | 0.011 | 22.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ILE | 0 | -0.008 | 0.004 | 19.171 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | 0.041 | 0.018 | 16.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | LEU | 0 | -0.046 | -0.037 | 10.264 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | ARG | 1 | 0.809 | 0.872 | 12.657 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | ASP | -1 | -0.778 | -0.861 | 13.678 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | TRP | 0 | 0.007 | -0.007 | 15.722 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | VAL | 0 | 0.005 | 0.000 | 10.058 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | VAL | 0 | 0.028 | 0.022 | 13.350 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | GLU | -1 | -0.818 | -0.886 | 15.385 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | VAL | 0 | -0.023 | -0.021 | 14.454 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLU | -1 | -0.747 | -0.829 | 12.874 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | LYS | 1 | 0.883 | 0.937 | 16.434 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | ARG | 1 | 0.771 | 0.875 | 19.882 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | GLY | 0 | 0.052 | 0.045 | 19.805 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | ALA | 0 | -0.001 | -0.005 | 16.385 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | GLY | 0 | 0.026 | 0.017 | 16.398 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | GLU | -1 | -0.803 | -0.887 | 12.376 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | ILE | 0 | 0.011 | 0.010 | 9.961 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | LEU | 0 | -0.027 | -0.005 | 10.406 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | LEU | 0 | 0.016 | 0.012 | 6.624 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | THR | 0 | -0.036 | -0.038 | 9.721 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | SER | 0 | 0.011 | -0.020 | 9.851 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | ILE | 0 | -0.078 | -0.021 | 12.283 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | ASP | -1 | -0.767 | -0.888 | 13.089 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | ARG | 1 | 0.947 | 0.968 | 13.351 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | VAL | 0 | -0.010 | -0.011 | 12.885 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | GLY | 0 | 0.043 | 0.027 | 9.917 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | THR | 0 | -0.031 | 0.008 | 10.605 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | LYS | 1 | 0.818 | 0.875 | 11.612 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | SER | 0 | -0.050 | -0.003 | 12.304 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | GLY | 0 | 0.006 | -0.010 | 10.155 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | TYR | 0 | 0.006 | -0.004 | 6.258 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.703 | -0.793 | 7.320 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | THR | 0 | 0.022 | 0.004 | 3.246 | -0.162 | 0.270 | 0.037 | -0.129 | -0.340 | 0.001 |
203 | A | 210 | GLU | -1 | -0.901 | -0.928 | 3.629 | 0.415 | 0.881 | 0.013 | -0.210 | -0.269 | -0.001 |
204 | A | 211 | MET | 0 | -0.012 | 0.006 | 6.255 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | ILE | 0 | 0.007 | -0.003 | 2.251 | -0.205 | -1.048 | 4.407 | -0.722 | -2.841 | 0.003 |
206 | A | 213 | ARG | 1 | 0.918 | 0.958 | 2.324 | -3.079 | -0.905 | 1.419 | -1.336 | -2.257 | -0.001 |
207 | A | 214 | PHE | 0 | -0.034 | -0.013 | 3.079 | 0.665 | -0.033 | 0.034 | 0.897 | -0.234 | 0.000 |
208 | A | 215 | VAL | 0 | 0.019 | -0.005 | 6.004 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | ARG | 1 | 0.797 | 0.881 | 2.496 | -0.455 | 0.952 | 1.422 | -0.651 | -2.178 | 0.000 |
210 | A | 217 | PRO | 0 | -0.034 | -0.009 | 4.640 | -0.337 | -0.252 | -0.001 | -0.013 | -0.071 | 0.000 |
211 | A | 218 | LEU | 0 | -0.065 | -0.024 | 7.596 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | THR | 0 | -0.038 | -0.042 | 8.162 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | THR | 0 | -0.059 | -0.046 | 8.660 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | LEU | 0 | -0.034 | 0.004 | 10.273 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | PRO | 0 | -0.004 | -0.003 | 8.068 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | ILE | 0 | -0.038 | -0.013 | 4.350 | 0.179 | 0.365 | -0.001 | -0.020 | -0.165 | 0.000 |
217 | A | 224 | ILE | 0 | -0.008 | -0.007 | 7.227 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | ALA | 0 | 0.029 | 0.002 | 5.396 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | SER | 0 | 0.028 | 0.004 | 7.489 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | GLY | 0 | 0.054 | 0.031 | 10.405 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 228 | GLY | 0 | -0.046 | -0.031 | 11.638 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 229 | ALA | 0 | -0.004 | 0.020 | 11.456 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 230 | GLY | 0 | 0.011 | 0.007 | 13.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 231 | LYS | 1 | 0.818 | 0.899 | 14.974 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 232 | MET | 0 | 0.050 | 0.038 | 12.694 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 233 | GLU | -1 | -0.808 | -0.908 | 11.750 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 234 | HIS | 0 | -0.010 | -0.007 | 10.346 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 235 | PHE | 0 | 0.032 | -0.009 | 8.588 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 236 | LEU | 0 | 0.019 | 0.022 | 7.429 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 237 | GLU | -1 | -0.870 | -0.934 | 5.452 | -1.100 | -1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 238 | ALA | 0 | -0.035 | -0.006 | 3.191 | -1.773 | -0.578 | 0.083 | -0.496 | -0.782 | -0.004 |
232 | A | 239 | PHE | 0 | -0.023 | -0.008 | 2.042 | -8.645 | -6.961 | 8.015 | -3.952 | -5.747 | -0.050 |