FMODB ID: 8238Y
Calculation Name: 3GA2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GA2
Chain ID: A
UniProt ID: P96724
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 237 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3107606.979466 |
---|---|
FMO2-HF: Nuclear repulsion | 3013181.179243 |
FMO2-HF: Total energy | -94425.800223 |
FMO2-MP2: Total energy | -94701.431508 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-37.989 | -38.788 | 48.418 | -21.44 | -26.176 | -0.122 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | VAL | 0 | 0.026 | 0.016 | 2.544 | -5.745 | -1.669 | 0.983 | -2.305 | -2.753 | 0.002 |
4 | A | 4 | PHE | 0 | -0.035 | -0.027 | 4.651 | 0.440 | 0.617 | -0.001 | -0.021 | -0.155 | 0.000 |
5 | A | 5 | ASP | -1 | -0.947 | -0.967 | 7.593 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.059 | -0.022 | 9.290 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | HIS | 1 | 0.799 | 0.887 | 11.874 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 1.023 | 1.030 | 13.643 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.023 | -0.012 | 11.816 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.840 | -0.918 | 17.520 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | MET | 0 | -0.145 | -0.061 | 19.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.904 | 0.955 | 22.437 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.951 | 0.976 | 26.005 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.854 | -0.954 | 26.072 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | 0.036 | 0.021 | 25.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.846 | -0.916 | 23.518 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PHE | 0 | 0.027 | 0.002 | 20.284 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.025 | 0.003 | 21.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.014 | 0.025 | 23.028 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.025 | -0.014 | 16.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLN | 0 | 0.019 | -0.006 | 18.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | 0.040 | 0.003 | 19.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASN | 0 | -0.007 | 0.004 | 19.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.030 | -0.024 | 13.718 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.920 | 0.963 | 16.735 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASN | 0 | -0.067 | -0.022 | 18.882 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ARG | 1 | 0.883 | 0.943 | 13.038 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ILE | 0 | -0.025 | 0.005 | 15.146 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASN | 0 | 0.038 | 0.022 | 14.541 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.033 | -0.023 | 14.838 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.012 | -0.018 | 17.095 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | PRO | 0 | -0.057 | -0.018 | 13.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | THR | 0 | 0.031 | 0.025 | 16.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.060 | -0.035 | 12.879 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | HIS | 0 | 0.072 | 0.027 | 16.045 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PRO | 0 | -0.002 | -0.028 | 16.824 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.895 | -0.948 | 17.229 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | -0.082 | -0.020 | 16.170 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.060 | -0.027 | 11.950 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASN | 0 | 0.063 | 0.029 | 11.665 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.001 | 0.006 | 8.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | THR | 0 | -0.044 | -0.015 | 9.837 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.026 | 0.007 | 7.207 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | -0.027 | -0.003 | 9.145 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | VAL | 0 | -0.040 | -0.024 | 8.584 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASP | -1 | -0.767 | -0.892 | 11.508 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.086 | -0.068 | 13.751 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.016 | 0.040 | 16.154 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | TYR | 0 | -0.018 | -0.056 | 17.681 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | TRP | 0 | -0.068 | -0.036 | 19.995 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.946 | -0.960 | 25.292 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | -0.028 | -0.043 | 25.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.939 | -0.969 | 28.028 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLY | 0 | 0.059 | 0.063 | 30.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.943 | -0.982 | 26.187 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PRO | 0 | -0.066 | -0.023 | 24.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | TYR | 0 | 0.044 | 0.012 | 20.857 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLY | 0 | 0.014 | -0.001 | 18.553 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.025 | -0.017 | 15.298 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | CYS | 0 | -0.037 | 0.004 | 10.800 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | CYS | 0 | -0.041 | 0.005 | 11.614 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | 0.030 | 0.011 | 5.723 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | -0.055 | -0.015 | 9.319 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | 0.042 | 0.020 | 7.014 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ILE | 0 | -0.031 | -0.019 | 10.114 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.816 | -0.907 | 12.144 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | -0.036 | -0.030 | 13.811 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.885 | -0.937 | 15.277 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | -0.053 | -0.050 | 18.551 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.823 | 0.915 | 17.113 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.947 | -0.961 | 17.805 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | -0.050 | -0.034 | 13.767 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | 0.009 | 0.006 | 9.814 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLU | -1 | -0.733 | -0.842 | 6.217 | -2.490 | -2.490 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LYS | 1 | 0.848 | 0.931 | 10.453 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.024 | 0.037 | 6.207 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | HIS | 0 | 0.023 | -0.007 | 9.385 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | -0.014 | 0.010 | 9.883 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | MET | 0 | -0.013 | -0.010 | 11.687 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLY | 0 | 0.043 | 0.020 | 15.422 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.934 | 0.978 | 17.705 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ILE | 0 | -0.033 | -0.004 | 17.670 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | SER | 0 | -0.040 | -0.029 | 20.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | VAL | 0 | 0.040 | 0.008 | 22.188 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PRO | 0 | -0.054 | -0.028 | 24.341 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | TYR | 0 | 0.034 | 0.024 | 25.367 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | 0.001 | 0.013 | 24.398 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | SER | 0 | -0.002 | -0.024 | 26.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.014 | 0.010 | 24.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PHE | 0 | -0.012 | -0.015 | 20.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.017 | -0.004 | 18.458 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | 0.087 | 0.044 | 14.827 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | -0.022 | -0.017 | 14.749 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ARG | 1 | 0.915 | 0.974 | 16.088 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.805 | -0.893 | 14.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | 0.012 | -0.009 | 10.347 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | -0.016 | 0.013 | 10.402 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | 0.036 | 0.017 | 11.282 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ILE | 0 | 0.025 | 0.005 | 7.290 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.052 | -0.028 | 6.362 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.922 | -0.979 | 6.205 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | 0.001 | 0.008 | 6.471 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | 0.045 | 0.009 | 3.097 | -1.431 | -0.257 | 0.092 | -0.442 | -0.823 | 0.000 |
104 | A | 104 | LYS | 1 | 0.884 | 0.956 | 1.789 | -10.182 | -16.332 | 16.368 | -5.865 | -4.353 | -0.045 |
105 | A | 105 | LYS | 1 | 0.838 | 0.914 | 3.251 | 3.491 | 4.123 | 0.453 | -0.042 | -1.043 | -0.001 |
106 | A | 106 | LEU | 0 | -0.095 | -0.021 | 2.211 | -0.421 | 1.070 | 3.968 | -1.679 | -3.781 | -0.001 |
107 | A | 107 | GLU | -1 | -0.912 | -0.953 | 1.700 | -10.844 | -17.836 | 18.578 | -7.624 | -3.962 | -0.064 |
108 | A | 108 | THR | 0 | -0.082 | -0.055 | 4.391 | 0.981 | 1.171 | -0.001 | -0.032 | -0.156 | 0.000 |
109 | A | 109 | GLU | -1 | -0.858 | -0.924 | 2.772 | -4.458 | -1.714 | 0.565 | -1.202 | -2.107 | -0.011 |
110 | A | 110 | PRO | 0 | -0.039 | -0.019 | 3.090 | -0.480 | -0.044 | 0.929 | -0.232 | -1.133 | 0.000 |
111 | A | 111 | ASP | -1 | -0.807 | -0.898 | 5.231 | 1.302 | 1.302 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | -0.041 | -0.023 | 7.703 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PHE | 0 | -0.006 | 0.002 | 2.746 | -1.421 | -2.171 | 3.854 | -0.922 | -2.183 | 0.009 |
114 | A | 114 | LEU | 0 | -0.014 | -0.017 | 8.292 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PHE | 0 | 0.000 | -0.026 | 7.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASP | -1 | -0.833 | -0.894 | 13.157 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | 0.000 | -0.016 | 16.577 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.048 | -0.033 | 16.815 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLY | 0 | 0.013 | 0.007 | 15.553 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | TYR | 0 | 0.041 | 0.015 | 16.214 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | LEU | 0 | 0.018 | 0.012 | 18.541 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | HIS | 0 | 0.046 | 0.013 | 20.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | TYR | 0 | 0.004 | 0.005 | 22.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASN | 0 | -0.035 | -0.016 | 22.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | HIS | 1 | 0.843 | 0.939 | 19.669 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | MET | 0 | -0.011 | -0.005 | 14.843 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.010 | 0.023 | 17.231 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | VAL | 0 | 0.040 | 0.000 | 12.284 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.052 | 0.044 | 11.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | THR | 0 | 0.001 | -0.016 | 10.840 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | HIS | 0 | -0.051 | -0.030 | 11.510 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ALA | 0 | 0.045 | 0.009 | 7.897 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ALA | 0 | 0.028 | 0.024 | 6.978 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.031 | -0.019 | 6.796 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | PHE | 0 | -0.007 | -0.016 | 6.229 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | LEU | 0 | 0.011 | 0.008 | 2.621 | -1.737 | -0.696 | 0.799 | -0.406 | -1.433 | 0.002 |
137 | A | 137 | GLY | 0 | -0.009 | 0.008 | 2.552 | -2.146 | -1.841 | 1.510 | -0.459 | -1.356 | -0.012 |
138 | A | 138 | LYS | 1 | 0.836 | 0.903 | 2.661 | -2.085 | -1.271 | 0.322 | -0.206 | -0.930 | -0.001 |
139 | A | 139 | PRO | 0 | 0.025 | 0.017 | 5.152 | -0.007 | 0.006 | -0.001 | -0.003 | -0.008 | 0.000 |
140 | A | 140 | THR | 0 | -0.025 | -0.016 | 7.239 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.001 | -0.002 | 9.594 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLY | 0 | -0.010 | -0.007 | 13.107 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | -0.022 | -0.006 | 15.585 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ALA | 0 | 0.049 | 0.034 | 18.062 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | LYS | 1 | 0.885 | 0.943 | 20.793 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | THR | 0 | -0.085 | -0.063 | 23.816 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | TYR | 0 | 0.029 | -0.001 | 24.736 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LEU | 0 | -0.023 | 0.003 | 23.324 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LYS | 1 | 0.964 | 0.990 | 26.595 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | 0.004 | 0.007 | 24.822 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | LYS | 1 | 0.964 | 0.972 | 29.430 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLY | 0 | -0.013 | 0.001 | 32.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | CYS | 0 | -0.021 | 0.002 | 31.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASP | -1 | -0.908 | -0.951 | 31.923 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PHE | 0 | -0.035 | -0.007 | 29.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | VAL | 0 | 0.073 | 0.041 | 31.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | THR | 0 | -0.019 | -0.011 | 32.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | PRO | 0 | -0.002 | 0.021 | 29.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.790 | -0.890 | 32.548 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ILE | 0 | -0.024 | 0.010 | 33.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLU | -1 | -0.922 | -0.977 | 32.835 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | VAL | 0 | -0.026 | -0.021 | 28.196 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLY | 0 | 0.042 | 0.021 | 26.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ALA | 0 | 0.018 | 0.042 | 28.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | TYR | 0 | -0.004 | -0.034 | 26.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | THR | 0 | -0.036 | -0.024 | 28.566 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASP | -1 | -0.813 | -0.905 | 27.099 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ILE | 0 | -0.051 | -0.029 | 25.230 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ILE | 0 | -0.026 | -0.020 | 27.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ILE | 0 | -0.016 | -0.028 | 27.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ASP | -1 | -0.910 | -0.955 | 29.727 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLY | 0 | -0.018 | -0.007 | 31.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLU | -1 | -0.916 | -0.958 | 26.031 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | VAL | 0 | 0.015 | 0.001 | 24.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | TYR | 0 | -0.038 | -0.026 | 23.294 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLY | 0 | 0.018 | -0.008 | 21.782 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ARG | 1 | 0.879 | 0.948 | 22.977 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ALA | 0 | -0.015 | 0.018 | 24.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | LEU | 0 | 0.007 | -0.014 | 22.626 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ARG | 1 | 0.798 | 0.889 | 26.211 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | THR | 0 | -0.004 | -0.012 | 22.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ARG | 1 | 0.979 | 0.996 | 26.269 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ARG | 1 | 1.007 | 0.996 | 29.041 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ASP | -1 | -0.938 | -0.989 | 32.530 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | VAL | 0 | -0.045 | -0.007 | 29.441 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | LYS | 1 | 0.888 | 0.947 | 28.620 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | PRO | 0 | 0.021 | 0.014 | 27.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ILE | 0 | -0.031 | -0.019 | 21.100 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PHE | 0 | -0.028 | -0.026 | 23.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | LEU | 0 | 0.024 | 0.040 | 18.045 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | SER | 0 | -0.017 | -0.001 | 18.049 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | CYS | 0 | 0.001 | 0.029 | 15.649 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | GLY | 0 | 0.037 | 0.029 | 12.313 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ASN | 0 | 0.018 | 0.001 | 10.711 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | TYR | 0 | -0.022 | -0.018 | 8.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ILE | 0 | 0.029 | 0.020 | 12.099 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.708 | -0.796 | 14.282 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | 0.010 | -0.035 | 17.647 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ASP | -1 | -0.911 | -0.953 | 19.980 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | SER | 0 | 0.056 | 0.005 | 16.601 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | SER | 0 | -0.032 | -0.023 | 16.078 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | TYR | 0 | -0.086 | -0.065 | 17.053 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLN | 0 | 0.024 | 0.006 | 19.839 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.021 | 0.011 | 13.647 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | THR | 0 | -0.023 | -0.026 | 17.489 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | MET | 0 | -0.013 | -0.008 | 18.657 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | SER | 0 | -0.021 | 0.002 | 19.346 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | -0.026 | -0.003 | 15.028 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ILE | 0 | -0.039 | 0.000 | 19.573 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ASN | 0 | 0.089 | 0.030 | 22.810 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | GLN | 0 | -0.006 | -0.009 | 25.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | GLU | -1 | -0.915 | -0.937 | 25.880 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | SER | 0 | -0.124 | -0.089 | 23.864 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ARG | 1 | 0.888 | 0.964 | 24.746 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | LEU | 0 | 0.014 | 0.016 | 19.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | PRO | 0 | 0.047 | 0.027 | 17.273 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ILE | 0 | 0.040 | 0.007 | 17.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | PRO | 0 | 0.045 | 0.024 | 12.875 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | 0.036 | 0.011 | 14.617 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ARG | 1 | 0.884 | 0.958 | 16.015 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | LEU | 0 | 0.006 | 0.000 | 16.085 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ALA | 0 | 0.035 | 0.013 | 13.403 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ASP | -1 | -0.845 | -0.930 | 15.142 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | LEU | 0 | -0.074 | -0.030 | 18.322 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | GLU | -1 | -0.854 | -0.935 | 14.884 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | -0.016 | -0.037 | 15.389 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | HIS | 0 | -0.036 | -0.019 | 17.749 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | VAL | 0 | -0.005 | 0.020 | 19.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | LEU | 0 | 0.029 | 0.011 | 15.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ARG | 1 | 0.884 | 0.957 | 19.906 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | THR | 0 | -0.039 | -0.037 | 21.857 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | PHE | 0 | -0.027 | -0.014 | 21.644 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | TYR | 0 | 0.041 | -0.002 | 16.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | GLN | 0 | -0.024 | -0.009 | 23.507 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LYS | 1 | 0.883 | 0.936 | 26.658 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | ASN | 0 | -0.018 | 0.026 | 25.089 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | HIS | 1 | 0.919 | 0.973 | 26.821 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |