
FMODB ID: 4JRZN
Calculation Name: 2PJU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2PJU
Chain ID: A
UniProt ID: P77743
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 186 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1882838.233803 |
---|---|
FMO2-HF: Nuclear repulsion | 1812046.063132 |
FMO2-HF: Total energy | -70792.170671 |
FMO2-MP2: Total energy | -71001.079189 |
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:11:LYS)
Summations of interaction energy for
fragment #1(A:11:LYS)
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. |
-146.011 | -134.438 | 14.843 | -11.032 | -15.381 | -0.149 |
Interaction energy analysis for fragmet #1(A:11:LYS)
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 | 13 | VAL | 0 | -0.068 | -0.021 | 3.425 | -9.884 | -8.416 | 0.033 | -0.658 | -0.842 | 0.000 |
4 | A | 14 | ILE | 0 | 0.044 | 0.022 | 5.997 | 5.074 | 5.074 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 15 | TRP | 0 | 0.016 | -0.004 | 8.361 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | THR | 0 | 0.022 | 0.021 | 11.401 | 1.582 | 1.582 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | VAL | 0 | -0.008 | -0.010 | 13.862 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | SER | 0 | -0.035 | -0.012 | 17.493 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | VAL | 0 | 0.040 | 0.005 | 19.790 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | THR | 0 | 0.037 | 0.006 | 22.171 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | ARG | 1 | 0.979 | 0.997 | 21.833 | 10.888 | 10.888 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | LEU | 0 | -0.029 | -0.006 | 19.361 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | PHE | 0 | -0.016 | -0.005 | 16.349 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | GLU | -1 | -0.943 | -0.981 | 16.831 | -15.264 | -15.264 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | LEU | 0 | 0.016 | 0.017 | 17.169 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | PHE | 0 | -0.015 | -0.039 | 14.208 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | ARG | 1 | 0.948 | 0.985 | 12.662 | 16.515 | 16.515 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | ASP | -1 | -0.903 | -0.950 | 12.292 | -19.827 | -19.827 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 29 | ILE | 0 | -0.027 | -0.026 | 12.716 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | SER | 0 | -0.052 | -0.023 | 8.849 | -2.252 | -2.252 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | LEU | 0 | 0.042 | 0.022 | 7.718 | -4.300 | -4.300 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 32 | GLU | -1 | -0.858 | -0.901 | 8.618 | -23.366 | -23.366 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | PHE | 0 | -0.040 | -0.037 | 7.001 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 34 | ASP | -1 | -0.793 | -0.884 | 3.845 | -55.383 | -54.888 | -0.001 | -0.208 | -0.286 | -0.001 |
25 | A | 35 | HIS | 0 | -0.071 | -0.028 | 1.843 | -47.877 | -47.549 | 7.568 | -4.278 | -3.618 | -0.059 |
26 | A | 36 | LEU | 0 | -0.045 | -0.037 | 2.618 | -5.183 | -2.779 | 1.112 | -1.554 | -1.961 | -0.024 |
27 | A | 37 | ALA | 0 | -0.006 | -0.008 | 2.367 | -0.173 | 2.281 | 1.673 | -1.446 | -2.680 | -0.015 |
28 | A | 38 | ASN | 0 | -0.052 | -0.021 | 2.122 | -40.457 | -36.486 | 4.452 | -2.801 | -5.622 | -0.050 |
29 | A | 39 | ILE | 0 | 0.059 | 0.032 | 3.977 | 11.066 | 11.324 | 0.004 | -0.054 | -0.208 | 0.000 |
30 | A | 40 | THR | 0 | -0.069 | -0.033 | 7.177 | 1.360 | 1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | PRO | 0 | 0.025 | 0.023 | 9.970 | 1.425 | 1.425 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | ILE | 0 | -0.022 | -0.018 | 13.282 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | GLN | 0 | -0.014 | -0.005 | 16.495 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 44 | LEU | 0 | -0.042 | -0.023 | 19.695 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 45 | GLY | 0 | 0.045 | 0.011 | 22.146 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 46 | PHE | 0 | 0.015 | -0.008 | 24.217 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 47 | GLU | -1 | -0.859 | -0.933 | 25.028 | -10.720 | -10.720 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | LYS | 1 | 0.960 | 0.996 | 25.531 | 10.753 | 10.753 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | ALA | 0 | 0.026 | 0.024 | 21.091 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | VAL | 0 | 0.011 | 0.006 | 21.205 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | THR | 0 | -0.027 | -0.036 | 22.242 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | TYR | 0 | 0.007 | 0.004 | 16.539 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | ILE | 0 | 0.026 | 0.010 | 16.801 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | ARG | 1 | 0.907 | 0.943 | 17.948 | 11.973 | 11.973 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | LYS | 1 | 0.922 | 0.958 | 19.971 | 12.385 | 12.385 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | LYS | 1 | 0.914 | 0.982 | 11.993 | 24.442 | 24.442 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | LEU | 0 | -0.021 | -0.029 | 13.954 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 58 | ALA | 0 | -0.064 | -0.006 | 16.162 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | ASN | 0 | -0.041 | -0.019 | 15.974 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | GLU | -1 | -0.935 | -0.958 | 10.903 | -24.454 | -24.454 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | ARG | 1 | 0.956 | 0.980 | 3.417 | 32.895 | 33.090 | 0.002 | -0.033 | -0.164 | 0.000 |
52 | A | 62 | CYS | 0 | -0.044 | -0.037 | 9.560 | -2.181 | -2.181 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | ASP | -1 | -0.832 | -0.892 | 6.395 | -28.327 | -28.327 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | ALA | 0 | 0.001 | -0.010 | 9.675 | 1.994 | 1.994 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 65 | ILE | 0 | 0.007 | 0.002 | 11.127 | -1.459 | -1.459 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 66 | ILE | 0 | 0.000 | 0.021 | 11.362 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 67 | ALA | 0 | 0.014 | 0.007 | 14.989 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 68 | ALA | 0 | 0.054 | 0.038 | 18.619 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 69 | GLY | 0 | 0.012 | 0.017 | 21.869 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 70 | SER | 0 | 0.068 | 0.020 | 25.315 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 71 | ASN | 0 | 0.049 | 0.026 | 21.638 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 72 | GLY | 0 | 0.059 | 0.009 | 21.586 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 73 | ALA | 0 | -0.003 | -0.003 | 22.339 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 74 | TYR | 0 | -0.018 | -0.011 | 25.065 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 75 | LEU | 0 | 0.000 | -0.017 | 19.606 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 76 | LYS | 1 | 0.940 | 0.977 | 19.765 | 14.221 | 14.221 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 77 | SER | 0 | -0.046 | -0.013 | 22.115 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 78 | ARG | 1 | 0.907 | 0.961 | 23.909 | 11.255 | 11.255 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | LEU | 0 | -0.035 | 0.003 | 18.450 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | SER | 0 | 0.021 | 0.009 | 20.082 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 81 | VAL | 0 | 0.016 | 0.016 | 13.764 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 82 | PRO | 0 | 0.040 | 0.020 | 13.814 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 83 | VAL | 0 | -0.018 | 0.001 | 14.996 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 84 | ILE | 0 | 0.014 | 0.005 | 13.196 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 85 | LEU | 0 | -0.067 | -0.031 | 16.726 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 86 | ILE | 0 | 0.060 | 0.014 | 17.184 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 87 | LYS | 1 | 0.930 | 0.944 | 20.807 | 12.314 | 12.314 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 88 | PRO | 0 | 0.032 | 0.033 | 24.532 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 89 | SER | 0 | 0.050 | 0.032 | 26.157 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 90 | GLY | 0 | 0.048 | 0.005 | 28.341 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | TYR | 0 | 0.074 | 0.033 | 27.743 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | ASP | -1 | -0.822 | -0.877 | 24.908 | -13.011 | -13.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | VAL | 0 | 0.040 | 0.027 | 27.373 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | LEU | 0 | -0.004 | -0.003 | 29.947 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | GLN | 0 | -0.109 | -0.063 | 26.842 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | PHE | 0 | 0.041 | 0.005 | 23.916 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | LEU | 0 | 0.018 | 0.006 | 28.804 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | ALA | 0 | -0.022 | -0.021 | 32.530 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | LYS | 1 | 0.914 | 0.965 | 27.149 | 11.641 | 11.641 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | ALA | 0 | -0.007 | 0.011 | 30.758 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | GLY | 0 | 0.007 | 0.004 | 32.198 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | LYS | 1 | 0.849 | 0.919 | 34.726 | 8.687 | 8.687 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | LEU | 0 | -0.034 | -0.015 | 35.384 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | THR | 0 | 0.022 | 0.006 | 37.361 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | SER | 0 | -0.085 | -0.041 | 39.361 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | SER | 0 | -0.011 | -0.002 | 41.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | ILE | 0 | -0.004 | 0.004 | 36.064 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | GLY | 0 | 0.067 | 0.042 | 38.124 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | VAL | 0 | -0.078 | -0.042 | 33.930 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | VAL | 0 | 0.046 | 0.030 | 35.210 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | THR | 0 | -0.063 | -0.069 | 32.038 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | TYR | 0 | -0.042 | -0.016 | 31.663 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | GLN | 0 | -0.016 | -0.010 | 33.931 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | GLU | -1 | -0.934 | -0.962 | 34.356 | -8.723 | -8.723 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | THR | 0 | 0.010 | 0.034 | 35.369 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | ILE | 0 | 0.045 | 0.014 | 31.194 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | PRO | 0 | 0.058 | 0.026 | 34.100 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ALA | 0 | 0.009 | -0.001 | 33.147 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | LEU | 0 | 0.029 | 0.020 | 33.142 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | VAL | 0 | 0.001 | 0.011 | 36.191 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | ALA | 0 | -0.025 | -0.020 | 38.495 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | PHE | 0 | 0.035 | 0.009 | 37.196 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | GLN | 0 | 0.034 | 0.010 | 39.348 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | LYS | 1 | 0.893 | 0.939 | 41.506 | 7.348 | 7.348 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | THR | 0 | -0.042 | -0.012 | 42.159 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | PHE | 0 | -0.036 | -0.028 | 40.180 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | ASN | 0 | -0.030 | 0.007 | 43.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | LEU | 0 | 0.019 | 0.022 | 39.434 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | ARG | 1 | 0.935 | 0.976 | 42.620 | 7.380 | 7.380 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | LEU | 0 | -0.015 | -0.004 | 37.262 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | ASP | -1 | -0.807 | -0.890 | 40.598 | -7.356 | -7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | GLN | 0 | -0.067 | -0.050 | 37.751 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | ARG | 1 | 0.825 | 0.900 | 38.930 | 7.555 | 7.555 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | SER | 0 | -0.034 | -0.013 | 37.831 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | TYR | 0 | 0.018 | 0.008 | 33.052 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | ILE | 0 | -0.026 | -0.011 | 37.221 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | THR | 0 | -0.019 | -0.013 | 36.928 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | GLU | -1 | -0.857 | -0.947 | 36.807 | -8.705 | -8.705 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 139 | GLU | -1 | -0.939 | -0.974 | 38.537 | -7.112 | -7.112 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 140 | ASP | -1 | -0.771 | -0.881 | 40.331 | -7.688 | -7.688 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 141 | ALA | 0 | -0.024 | -0.026 | 37.296 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 142 | ARG | 1 | 0.898 | 0.946 | 38.557 | 8.245 | 8.245 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 143 | GLY | 0 | 0.042 | 0.035 | 41.272 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 144 | GLN | 0 | 0.031 | 0.004 | 40.575 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 145 | ILE | 0 | -0.004 | -0.002 | 37.009 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 146 | ASN | 0 | -0.018 | -0.017 | 41.095 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | GLU | -1 | -0.918 | -0.953 | 44.590 | -6.838 | -6.838 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 148 | LEU | 0 | -0.039 | -0.019 | 39.708 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 149 | LYS | 1 | 0.879 | 0.926 | 42.864 | 7.549 | 7.549 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 150 | ALA | 0 | -0.046 | -0.030 | 44.340 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 151 | ASN | 0 | -0.033 | -0.011 | 45.730 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 152 | GLY | 0 | 0.011 | 0.013 | 46.409 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 153 | THR | 0 | -0.085 | -0.029 | 40.148 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 154 | GLU | -1 | -0.777 | -0.902 | 39.838 | -7.795 | -7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 155 | ALA | 0 | -0.030 | -0.008 | 35.271 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 156 | VAL | 0 | 0.028 | 0.010 | 35.206 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 157 | VAL | 0 | -0.026 | -0.008 | 30.559 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 158 | GLY | 0 | 0.061 | 0.007 | 30.838 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 159 | ALA | 0 | 0.000 | 0.003 | 27.678 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 160 | GLY | 0 | 0.012 | -0.006 | 27.808 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 161 | LEU | 0 | 0.083 | 0.046 | 28.422 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 162 | ILE | 0 | -0.001 | 0.011 | 32.027 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 163 | THR | 0 | -0.068 | -0.031 | 29.178 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 164 | ASP | -1 | -0.792 | -0.891 | 30.095 | -10.754 | -10.754 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 165 | LEU | 0 | 0.016 | 0.000 | 32.619 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 166 | ALA | 0 | -0.016 | -0.006 | 34.679 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 167 | GLU | -1 | -0.850 | -0.933 | 32.109 | -9.619 | -9.619 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 168 | GLU | -1 | -0.978 | -0.975 | 35.522 | -8.674 | -8.674 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 169 | ALA | 0 | -0.037 | -0.001 | 37.965 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 170 | GLY | 0 | -0.009 | 0.001 | 39.115 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 171 | MET | 0 | -0.119 | -0.038 | 38.423 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 172 | THR | 0 | -0.015 | -0.009 | 33.093 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 173 | GLY | 0 | 0.037 | 0.023 | 32.275 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 174 | ILE | 0 | -0.063 | -0.033 | 29.345 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 175 | PHE | 0 | 0.010 | -0.015 | 22.170 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 176 | ILE | 0 | -0.042 | -0.032 | 26.694 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 177 | TYR | 0 | -0.049 | -0.019 | 21.868 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 178 | SER | 0 | 0.049 | -0.001 | 22.824 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 179 | ALA | 0 | 0.040 | 0.003 | 18.714 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 180 | ALA | 0 | -0.011 | -0.001 | 18.148 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 181 | THR | 0 | -0.019 | -0.006 | 18.979 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 182 | VAL | 0 | 0.020 | 0.005 | 15.037 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 183 | ARG | 1 | 0.836 | 0.899 | 14.301 | 17.992 | 17.992 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 184 | GLN | 0 | -0.034 | -0.019 | 14.199 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 185 | ALA | 0 | 0.012 | 0.010 | 15.322 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 186 | PHE | 0 | 0.006 | -0.011 | 9.255 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 187 | SER | 0 | -0.010 | -0.006 | 10.453 | -1.837 | -1.837 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 188 | ASP | -1 | -0.830 | -0.906 | 12.300 | -17.348 | -17.348 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 189 | ALA | 0 | -0.061 | -0.031 | 10.159 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 190 | LEU | 0 | -0.019 | -0.006 | 5.741 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 191 | ASP | -1 | -0.893 | -0.952 | 8.922 | -19.846 | -19.846 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 192 | MET | 0 | -0.064 | -0.024 | 11.590 | 0.992 | 0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 193 | THR | 0 | -0.019 | -0.028 | 6.287 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 194 | ARG | 1 | 0.896 | 0.950 | 8.943 | 22.113 | 22.113 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 195 | MET | 0 | -0.086 | -0.037 | 9.727 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 196 | SER | 0 | -0.051 | 0.001 | 11.302 | 1.364 | 1.364 | 0.000 | 0.000 | 0.000 | 0.000 |