
FMODB ID: N9R3Q
Calculation Name: 4E3Z-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4E3Z
Chain ID: A
UniProt ID: Q2K3F6
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 231 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2537578.016124 |
---|---|
FMO2-HF: Nuclear repulsion | 2452884.735453 |
FMO2-HF: Total energy | -84693.280671 |
FMO2-MP2: Total energy | -84937.764377 |
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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-4.131 | 0.401 | 0.883 | -2.213 | -3.201 | 0.004 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | THR | 0 | -0.026 | -0.012 | 2.464 | -3.295 | 0.094 | 0.821 | -1.861 | -2.349 | 0.003 |
4 | A | 5 | PRO | 0 | 0.017 | 0.015 | 4.183 | 1.277 | 1.406 | 0.000 | -0.014 | -0.115 | 0.000 |
5 | A | 6 | VAL | 0 | 0.016 | 0.007 | 6.504 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | VAL | 0 | -0.005 | 0.003 | 8.974 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.012 | 0.019 | 12.756 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | VAL | 0 | -0.009 | -0.016 | 15.213 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | THR | 0 | 0.048 | 0.017 | 18.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.005 | -0.010 | 21.416 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.009 | -0.008 | 20.408 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | SER | 0 | 0.018 | 0.004 | 21.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ARG | 1 | 0.981 | 0.980 | 23.671 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | 0.008 | 0.012 | 25.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ILE | 0 | 0.072 | 0.017 | 24.797 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | 0.067 | 0.040 | 22.588 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ALA | 0 | 0.022 | 0.022 | 20.970 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ALA | 0 | -0.027 | -0.024 | 21.033 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | VAL | 0 | 0.004 | -0.002 | 18.381 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | CYS | 0 | -0.042 | 0.000 | 16.736 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ARG | 1 | 0.856 | 0.917 | 16.150 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | LEU | 0 | -0.030 | -0.002 | 17.112 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ALA | 0 | 0.006 | -0.009 | 14.116 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.057 | 0.034 | 12.157 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ARG | 1 | 0.920 | 0.978 | 12.694 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLN | 0 | -0.062 | -0.040 | 14.254 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | GLY | 0 | 0.008 | 0.008 | 10.129 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | TRP | 0 | -0.066 | -0.037 | 8.403 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ARG | 1 | 0.921 | 0.976 | 3.509 | -7.890 | -7.119 | 0.064 | -0.286 | -0.549 | 0.001 |
30 | A | 31 | VAL | 0 | -0.036 | -0.025 | 8.681 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | GLY | 0 | 0.031 | 0.020 | 12.123 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | -0.014 | -0.026 | 14.010 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ASN | 0 | 0.012 | -0.004 | 17.344 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | TYR | 0 | -0.032 | -0.009 | 20.022 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ALA | 0 | 0.024 | 0.008 | 23.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ALA | 0 | 0.004 | -0.002 | 26.450 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASN | 0 | -0.012 | -0.011 | 27.500 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ARG | 1 | 0.883 | 0.908 | 18.691 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | GLU | -1 | -0.900 | -0.939 | 23.624 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | -0.033 | -0.020 | 24.739 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ALA | 0 | 0.008 | -0.009 | 20.777 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASP | -1 | -0.767 | -0.850 | 20.000 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.016 | 0.022 | 20.451 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | -0.069 | -0.034 | 18.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | -0.029 | -0.030 | 15.063 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ALA | 0 | 0.032 | 0.031 | 16.590 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.008 | 0.002 | 18.667 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ILE | 0 | -0.039 | -0.011 | 13.505 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | 0.024 | 0.021 | 12.947 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLU | -1 | -0.917 | -0.956 | 14.863 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | SER | 0 | -0.144 | -0.076 | 16.662 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | -0.046 | -0.028 | 13.815 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | GLY | 0 | -0.035 | -0.016 | 11.335 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.916 | -0.963 | 6.738 | 2.529 | 2.529 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ALA | 0 | -0.001 | -0.021 | 9.939 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | VAL | 0 | 0.023 | 0.022 | 11.062 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | -0.020 | 0.010 | 13.829 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ILE | 0 | -0.059 | -0.030 | 14.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | PRO | 0 | 0.021 | 0.019 | 18.415 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | GLY | 0 | 0.020 | -0.002 | 21.464 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ASP | -1 | -0.856 | -0.940 | 23.830 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | VAL | 0 | -0.005 | -0.027 | 23.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLY | 0 | -0.022 | -0.001 | 26.519 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASN | 0 | -0.050 | -0.032 | 28.351 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ALA | 0 | 0.045 | 0.017 | 27.098 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ALA | 0 | -0.003 | -0.003 | 25.893 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ASP | -1 | -0.776 | -0.881 | 24.548 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ILE | 0 | -0.010 | 0.016 | 22.001 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ALA | 0 | 0.053 | 0.026 | 20.792 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ALA | 0 | -0.014 | 0.006 | 19.754 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | MET | 0 | -0.006 | -0.001 | 18.153 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | PHE | 0 | 0.023 | -0.007 | 16.040 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | SER | 0 | -0.002 | -0.002 | 14.836 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ALA | 0 | -0.089 | -0.038 | 14.638 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | VAL | 0 | 0.019 | 0.007 | 11.059 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ASP | -1 | -0.826 | -0.879 | 10.365 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ARG | 1 | 0.907 | 0.937 | 9.995 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLN | 0 | -0.031 | -0.002 | 10.210 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | -0.011 | -0.019 | 6.467 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLY | 0 | -0.007 | 0.009 | 5.149 | 0.760 | 0.826 | -0.001 | 0.000 | -0.064 | 0.000 |
81 | A | 82 | ARG | 1 | 0.807 | 0.885 | 4.529 | -0.237 | -0.060 | -0.001 | -0.052 | -0.124 | 0.000 |
82 | A | 83 | LEU | 0 | -0.034 | -0.023 | 7.825 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ASP | -1 | -0.768 | -0.849 | 8.474 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | GLY | 0 | 0.023 | 0.008 | 11.725 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LEU | 0 | -0.040 | -0.005 | 14.582 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | VAL | 0 | 0.008 | -0.001 | 17.400 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASN | 0 | -0.026 | -0.026 | 20.045 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ASN | 0 | -0.037 | -0.046 | 22.910 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ALA | 0 | -0.044 | -0.003 | 24.460 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | GLY | 0 | 0.021 | 0.005 | 26.258 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ILE | 0 | -0.075 | -0.028 | 29.935 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | VAL | 0 | 0.034 | 0.004 | 33.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ASP | -1 | -0.821 | -0.907 | 36.729 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | TYR | 0 | -0.012 | -0.006 | 40.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PRO | 0 | -0.048 | -0.028 | 43.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLN | 0 | 0.042 | 0.029 | 45.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ARG | 1 | 0.786 | 0.853 | 47.461 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | VAL | 0 | 0.044 | -0.007 | 47.093 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.850 | -0.882 | 49.151 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | GLU | -1 | -0.842 | -0.913 | 50.503 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | MET | 0 | -0.126 | -0.034 | 45.050 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | SER | 0 | -0.001 | -0.019 | 46.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | 0.062 | 0.012 | 44.457 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | GLU | -1 | -0.869 | -0.915 | 42.762 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ARG | 1 | 0.778 | 0.864 | 41.151 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ILE | 0 | 0.008 | -0.002 | 40.295 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLU | -1 | -0.798 | -0.865 | 37.398 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ARG | 1 | 0.950 | 0.964 | 35.851 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | MET | 0 | -0.043 | 0.002 | 35.383 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | -0.021 | -0.022 | 35.118 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ARG | 1 | 0.766 | 0.856 | 32.702 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | VAL | 0 | 0.005 | -0.011 | 30.214 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ASN | 0 | -0.027 | -0.010 | 29.813 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | VAL | 0 | 0.006 | 0.012 | 30.280 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | THR | 0 | 0.014 | 0.001 | 29.721 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | GLY | 0 | 0.079 | 0.057 | 27.547 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | SER | 0 | -0.014 | -0.013 | 25.401 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ILE | 0 | -0.021 | -0.015 | 25.107 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | LEU | 0 | -0.023 | -0.015 | 25.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | CYS | 0 | -0.022 | -0.007 | 21.244 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ALA | 0 | 0.013 | -0.008 | 20.521 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ALA | 0 | 0.014 | 0.009 | 21.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.818 | -0.864 | 18.684 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | 0.017 | 0.012 | 16.647 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | VAL | 0 | 0.006 | -0.003 | 16.890 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | ARG | 1 | 0.806 | 0.872 | 18.674 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.753 | 0.841 | 13.434 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | MET | 0 | -0.024 | 0.010 | 13.657 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | SER | 0 | -0.020 | -0.031 | 15.196 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ARG | 1 | 0.876 | 0.926 | 15.960 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | LEU | 0 | -0.046 | -0.009 | 18.665 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | TYR | 0 | -0.056 | -0.035 | 18.215 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.050 | -0.019 | 14.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | 0.082 | 0.066 | 13.372 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLN | 0 | -0.022 | -0.040 | 11.662 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLY | 0 | -0.027 | 0.003 | 13.784 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLY | 0 | 0.030 | -0.006 | 13.910 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ALA | 0 | -0.055 | -0.022 | 15.476 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ILE | 0 | 0.027 | 0.020 | 17.359 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | VAL | 0 | -0.037 | -0.022 | 20.082 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASN | 0 | 0.005 | -0.003 | 22.451 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | VAL | 0 | 0.036 | 0.029 | 24.897 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | 0.009 | -0.022 | 27.425 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | SER | 0 | 0.022 | -0.011 | 31.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | MET | 0 | -0.013 | 0.001 | 33.892 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ALA | 0 | -0.008 | 0.004 | 36.942 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ALA | 0 | -0.003 | 0.013 | 35.926 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ILE | 0 | -0.052 | -0.017 | 37.713 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | LEU | 0 | -0.037 | -0.029 | 40.274 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.039 | 0.018 | 41.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | SER | 0 | -0.035 | -0.027 | 40.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | 0.087 | 0.037 | 43.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | THR | 0 | -0.061 | -0.035 | 47.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLN | 0 | -0.030 | 0.007 | 43.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | TYR | 0 | 0.072 | 0.014 | 39.801 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | VAL | 0 | 0.031 | 0.017 | 41.642 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.733 | -0.847 | 41.170 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | TYR | 0 | 0.034 | 0.016 | 33.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ALA | 0 | -0.010 | 0.006 | 37.369 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ALA | 0 | 0.005 | -0.004 | 38.344 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | -0.026 | -0.016 | 35.245 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | LYS | 1 | 0.884 | 0.931 | 30.084 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ALA | 0 | 0.015 | 0.008 | 34.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ALA | 0 | 0.004 | 0.008 | 34.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ILE | 0 | 0.002 | 0.001 | 28.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ASP | -1 | -0.746 | -0.821 | 30.719 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | THR | 0 | 0.003 | -0.010 | 32.284 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | PHE | 0 | 0.008 | 0.016 | 26.076 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | THR | 0 | -0.014 | -0.015 | 27.080 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ILE | 0 | -0.040 | -0.009 | 28.467 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLY | 0 | -0.026 | -0.017 | 30.718 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | LEU | 0 | 0.042 | 0.025 | 23.750 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | ALA | 0 | -0.011 | 0.004 | 25.889 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | ARG | 1 | 0.868 | 0.915 | 26.966 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.959 | -0.961 | 27.407 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | VAL | 0 | 0.034 | 0.017 | 22.626 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | ALA | 0 | -0.026 | -0.009 | 23.216 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | ALA | 0 | -0.041 | -0.027 | 23.969 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | GLU | -1 | -0.847 | -0.883 | 21.498 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | GLY | 0 | -0.030 | -0.021 | 19.171 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ILE | 0 | -0.010 | 0.016 | 18.002 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | ARG | 1 | 0.785 | 0.903 | 18.475 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | VAL | 0 | 0.044 | 0.021 | 21.293 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | ASN | 0 | -0.018 | -0.009 | 23.313 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ALA | 0 | 0.037 | 0.019 | 25.280 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | VAL | 0 | 0.043 | 0.026 | 25.978 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ARG | 1 | 0.796 | 0.876 | 28.628 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | PRO | 0 | 0.032 | 0.022 | 29.393 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | GLY | 0 | -0.003 | -0.013 | 32.169 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | ILE | 0 | -0.039 | -0.019 | 35.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | -0.026 | -0.004 | 30.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | GLU | -1 | -0.951 | -0.970 | 32.239 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 212 | SER | 0 | 0.022 | 0.010 | 44.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 213 | VAL | 0 | 0.011 | 0.001 | 39.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 214 | PRO | 0 | 0.039 | 0.032 | 41.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 215 | MET | 0 | -0.001 | 0.009 | 35.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 216 | GLN | 0 | -0.078 | -0.041 | 40.830 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 217 | ARG | 1 | 0.774 | 0.862 | 33.773 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 218 | ALA | 0 | -0.008 | 0.004 | 36.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 219 | GLY | 0 | 0.002 | -0.006 | 33.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 220 | MET | 0 | 0.036 | 0.010 | 29.799 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 221 | PRO | 0 | 0.021 | -0.001 | 27.191 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 222 | GLU | -1 | -0.787 | -0.909 | 24.598 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 223 | GLU | -1 | -0.718 | -0.798 | 25.413 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 224 | VAL | 0 | -0.049 | -0.031 | 26.350 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 225 | ALA | 0 | -0.001 | -0.004 | 21.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 226 | ASP | -1 | -0.846 | -0.925 | 22.036 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 227 | ALA | 0 | -0.048 | -0.019 | 23.066 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 228 | ILE | 0 | -0.012 | 0.000 | 20.275 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 229 | LEU | 0 | 0.016 | -0.010 | 15.970 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 230 | TYR | 0 | -0.024 | -0.007 | 19.027 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 231 | LEU | 0 | -0.027 | -0.009 | 20.919 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 232 | LEU | 0 | 0.026 | 0.014 | 16.070 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 233 | SER | 0 | -0.076 | -0.023 | 16.399 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 234 | PRO | 0 | 0.034 | -0.010 | 14.967 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 235 | SER | 0 | -0.002 | 0.004 | 17.894 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 236 | ALA | 0 | 0.013 | 0.020 | 20.708 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 237 | SER | 0 | 0.000 | -0.006 | 20.741 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 238 | TYR | 0 | -0.016 | -0.010 | 22.068 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 239 | VAL | 0 | -0.023 | 0.010 | 24.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 240 | THR | 0 | 0.067 | 0.018 | 24.579 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 241 | GLY | 0 | 0.027 | 0.008 | 26.434 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 242 | SER | 0 | -0.064 | -0.028 | 28.158 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 243 | ILE | 0 | -0.030 | -0.014 | 28.678 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 244 | LEU | 0 | -0.007 | 0.009 | 27.439 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 245 | ASN | 0 | 0.010 | -0.002 | 30.641 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 246 | VAL | 0 | 0.033 | 0.020 | 28.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 247 | SER | 0 | 0.028 | -0.007 | 32.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 248 | GLY | 0 | 0.079 | 0.033 | 35.399 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 249 | GLY | 0 | 0.005 | -0.009 | 37.322 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 250 | ARG | 1 | 0.878 | 0.935 | 38.265 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |