![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 856ZY
Calculation Name: 5U15-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5U15
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 212 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2101241.228218 |
---|---|
FMO2-HF: Nuclear repulsion | 2019277.602188 |
FMO2-HF: Total energy | -81963.62603 |
FMO2-MP2: Total energy | -82201.102872 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028366/ligand_interaction/ligand_F028366.png)
Ligand Interaction
![ligand interaction](./Kdata/F028366/ligand_interaction/ligand_interaction_F028366.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLN)
Summations of interaction energy for
fragment #1(A:1:GLN)
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. |
1.578 | 5.442 | 1.388 | -1.72 | -3.533 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLN)
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 | GLN | 0 | -0.020 | -0.003 | 2.224 | -0.425 | 2.745 | 1.370 | -1.546 | -2.995 | 0.000 |
4 | A | 4 | LEU | 0 | -0.026 | -0.016 | 4.995 | 1.113 | 1.202 | -0.001 | -0.008 | -0.080 | 0.000 |
5 | A | 5 | VAL | 0 | 0.020 | 0.011 | 8.143 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | -0.008 | -0.047 | 10.672 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | 0.034 | 0.031 | 14.389 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.021 | 0.011 | 17.317 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | -0.018 | -0.012 | 19.245 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLU | -1 | -0.923 | -0.961 | 22.263 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.001 | -0.002 | 25.417 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.914 | 0.962 | 28.270 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.987 | 0.989 | 31.639 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | 0.019 | -0.006 | 34.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.031 | -0.005 | 36.151 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | -0.029 | -0.005 | 33.228 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | SER | 0 | 0.053 | 0.012 | 30.220 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.040 | -0.017 | 24.818 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.977 | 0.991 | 23.358 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.007 | 0.019 | 18.536 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | -0.009 | -0.006 | 17.208 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.032 | 0.001 | 13.403 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.946 | 0.992 | 10.709 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.007 | -0.002 | 9.351 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.057 | -0.028 | 6.063 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.093 | 0.037 | 3.307 | -1.499 | -1.191 | 0.020 | -0.144 | -0.184 | 0.000 |
27 | A | 27 | TYR | 0 | -0.010 | -0.014 | 3.917 | 2.955 | 3.252 | -0.001 | -0.022 | -0.274 | 0.000 |
28 | A | 28 | THR | 0 | 0.026 | 0.012 | 7.094 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | 0.042 | 0.024 | 10.773 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.009 | -0.014 | 12.427 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | 0.047 | 0.025 | 14.000 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TYR | 0 | -0.015 | -0.013 | 10.953 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TYR | 0 | 0.011 | 0.015 | 14.574 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | -0.020 | 0.011 | 12.484 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | HIS | 0 | 0.035 | 0.027 | 16.594 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | TRP | 0 | 0.019 | -0.001 | 17.634 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.001 | -0.001 | 19.503 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ARG | 1 | 0.859 | 0.928 | 20.447 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | 0.003 | 0.001 | 22.135 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.039 | 0.030 | 24.366 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PRO | 0 | 0.006 | -0.014 | 27.093 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.008 | 0.016 | 27.376 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLN | 0 | -0.026 | -0.005 | 28.190 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.018 | 0.005 | 26.528 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.022 | -0.016 | 20.612 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.807 | -0.914 | 24.298 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | TRP | 0 | -0.042 | -0.027 | 21.763 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | -0.014 | -0.006 | 23.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.035 | 0.004 | 23.674 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | TRP | 0 | -0.013 | 0.015 | 20.702 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | 0.026 | -0.015 | 19.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | 0.023 | 0.016 | 19.566 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | 0.032 | 0.016 | 16.180 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASN | 0 | 0.054 | 0.034 | 18.989 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.029 | -0.006 | 20.152 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | -0.029 | -0.026 | 22.820 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | -0.014 | 0.002 | 24.129 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | THR | 0 | -0.014 | -0.011 | 23.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | 0.003 | 0.001 | 25.873 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | 0.047 | 0.018 | 25.796 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ALA | 0 | 0.018 | 0.019 | 27.925 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLN | 0 | 0.048 | 0.001 | 29.490 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.870 | 0.948 | 31.194 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.035 | -0.023 | 28.126 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLN | 0 | 0.067 | 0.046 | 31.336 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | 0.001 | 0.001 | 33.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.682 | 0.786 | 31.650 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.003 | 0.010 | 26.269 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | 0.016 | 0.015 | 27.095 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | MET | 0 | -0.067 | -0.005 | 22.543 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.001 | 0.001 | 22.750 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.837 | 0.902 | 18.993 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.821 | -0.890 | 18.978 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.017 | -0.024 | 16.988 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | SER | 0 | -0.023 | -0.013 | 16.381 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ILE | 0 | 0.018 | 0.014 | 15.525 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.060 | -0.030 | 11.936 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | -0.015 | -0.003 | 13.309 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | -0.004 | 0.000 | 15.836 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | -0.017 | -0.028 | 17.749 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | MET | 0 | -0.012 | 0.020 | 20.564 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.919 | -0.969 | 22.682 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.013 | -0.002 | 26.086 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | SER | 0 | 0.034 | 0.003 | 28.433 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ARG | 1 | 0.902 | 0.952 | 32.056 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.023 | 0.008 | 29.351 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 1.010 | 0.999 | 33.319 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | SER | 0 | 0.064 | 0.015 | 33.259 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASP | -1 | -0.928 | -0.962 | 33.023 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.743 | -0.819 | 29.626 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | THR | 0 | -0.006 | 0.034 | 28.218 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | -0.006 | -0.006 | 25.060 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | 0.006 | 0.020 | 19.392 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | TYR | 0 | -0.021 | -0.044 | 20.620 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TYR | 0 | 0.028 | 0.037 | 15.456 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ALA | 0 | 0.072 | 0.018 | 13.210 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ARG | 1 | 0.808 | 0.898 | 7.702 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.029 | 0.016 | 12.712 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLY | 0 | 0.026 | 0.010 | 13.813 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | TRP | 0 | 0.010 | -0.013 | 13.852 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ILE | 0 | -0.066 | -0.025 | 15.702 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | SER | 0 | -0.191 | -0.114 | 18.618 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | 0.114 | 0.030 | 21.473 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | TYR | 0 | 0.037 | 0.073 | 24.538 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | TYR | 0 | 0.023 | 0.005 | 23.576 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASP | -1 | -0.840 | -0.895 | 24.060 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | SER | 0 | -0.018 | -0.018 | 20.082 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | -0.077 | -0.053 | 20.362 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLY | 0 | 0.003 | -0.008 | 21.657 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | TYR | 0 | -0.031 | -0.016 | 19.092 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PRO | 0 | -0.005 | 0.012 | 19.383 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASN | 0 | -0.025 | -0.021 | 15.948 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | PHE | 0 | -0.005 | -0.014 | 14.249 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ASP | -1 | -0.768 | -0.855 | 9.706 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | TYR | 0 | -0.021 | -0.014 | 4.897 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | 0.000 | -0.014 | 9.591 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.025 | 0.000 | 10.001 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | GLN | 0 | -0.002 | 0.008 | 11.691 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | -0.003 | 0.003 | 12.992 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | THR | 0 | -0.033 | -0.032 | 16.424 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.032 | -0.008 | 19.131 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | 0.029 | 0.026 | 22.517 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | THR | 0 | -0.022 | -0.019 | 25.545 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | -0.036 | -0.026 | 28.902 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | SER | 0 | 0.024 | -0.003 | 31.998 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | -0.016 | -0.028 | 35.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ALA | 0 | -0.029 | 0.010 | 38.599 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | SER | 0 | -0.010 | -0.005 | 39.667 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | THR | 0 | -0.010 | -0.013 | 41.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LYS | 1 | 0.930 | 0.977 | 43.097 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLY | 0 | 0.030 | 0.019 | 45.211 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | PRO | 0 | -0.014 | -0.006 | 46.216 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.005 | 0.018 | 48.179 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | VAL | 0 | 0.012 | -0.001 | 50.106 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PHE | 0 | -0.031 | -0.021 | 52.179 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | PRO | 0 | -0.059 | -0.020 | 53.151 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | 0.019 | 0.009 | 50.230 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | THR | 0 | -0.019 | -0.023 | 55.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | ALA | 0 | -0.030 | -0.002 | 57.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | ALA | 0 | 0.015 | 0.007 | 53.157 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | LEU | 0 | -0.009 | 0.004 | 53.606 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | GLY | 0 | 0.090 | 0.021 | 51.373 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | CYS | 0 | -0.102 | -0.035 | 50.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | LEU | 0 | -0.008 | 0.000 | 47.978 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | VAL | 0 | 0.011 | 0.002 | 45.920 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | LYS | 1 | 0.976 | 0.975 | 46.483 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | ASP | -1 | -0.871 | -0.951 | 45.173 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | TYR | 0 | -0.020 | 0.009 | 40.940 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | PHE | 0 | 0.035 | 0.018 | 36.619 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | PRO | 0 | -0.009 | -0.006 | 36.866 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | GLU | -1 | -0.815 | -0.901 | 35.322 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | PRO | 0 | -0.022 | -0.021 | 36.326 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | VAL | 0 | 0.026 | -0.004 | 38.327 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | THR | 0 | -0.045 | -0.035 | 41.167 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | VAL | 0 | 0.027 | 0.017 | 43.371 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | SER | 0 | -0.017 | -0.005 | 46.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | TRP | 0 | 0.070 | 0.022 | 48.748 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | ASN | 0 | -0.005 | -0.025 | 52.063 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | SER | 0 | -0.026 | -0.019 | 52.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | GLY | 0 | 0.009 | 0.008 | 50.112 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | ALA | 0 | -0.007 | 0.015 | 51.059 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | LEU | 0 | -0.024 | 0.001 | 51.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | THR | 0 | 0.029 | -0.002 | 47.365 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | SER | 0 | 0.009 | 0.003 | 47.820 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | GLY | 0 | 0.060 | 0.026 | 48.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | VAL | 0 | -0.052 | -0.016 | 46.403 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | HIS | 0 | 0.017 | 0.010 | 40.656 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | THR | 0 | -0.006 | 0.011 | 41.952 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | PHE | 0 | -0.043 | -0.025 | 41.239 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | PRO | 0 | 0.017 | -0.008 | 36.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | ALA | 0 | -0.006 | 0.015 | 37.995 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | VAL | 0 | -0.018 | -0.001 | 37.626 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | LEU | 0 | -0.020 | -0.016 | 34.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | GLN | 0 | -0.019 | -0.008 | 37.908 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | SER | 0 | 0.007 | -0.003 | 39.171 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | SER | 0 | -0.003 | -0.007 | 40.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | GLY | 0 | -0.015 | -0.008 | 38.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | LEU | 0 | -0.068 | -0.024 | 39.305 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | TYR | 0 | 0.053 | 0.021 | 34.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | SER | 0 | -0.005 | -0.013 | 40.993 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | LEU | 0 | 0.005 | 0.040 | 41.429 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | SER | 0 | 0.020 | -0.009 | 43.636 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | SER | 0 | 0.001 | 0.012 | 44.993 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | VAL | 0 | -0.001 | -0.019 | 47.066 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | VAL | 0 | 0.042 | 0.024 | 48.303 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | THR | 0 | -0.065 | -0.031 | 50.001 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | VAL | 0 | 0.037 | 0.012 | 52.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | PRO | 0 | 0.027 | 0.019 | 56.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | SER | 0 | 0.032 | -0.015 | 59.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | SER | 0 | -0.031 | -0.009 | 61.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | SER | 0 | 0.000 | 0.017 | 62.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | LEU | 0 | 0.004 | -0.001 | 63.759 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | GLY | 0 | 0.016 | 0.005 | 65.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | THR | 0 | -0.052 | -0.018 | 65.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | GLN | 0 | 0.040 | 0.005 | 60.370 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | THR | 0 | -0.057 | 0.003 | 61.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | TYR | 0 | 0.044 | 0.009 | 56.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | ILE | 0 | -0.001 | 0.004 | 55.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 211 | ASN | 0 | 0.002 | 0.000 | 50.927 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 212 | VAL | 0 | 0.012 | 0.013 | 47.670 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 213 | ASN | 0 | 0.007 | -0.022 | 45.532 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 214 | HIS | 0 | -0.007 | 0.009 | 41.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 215 | LYS | 1 | 0.942 | 0.970 | 41.446 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 216 | PRO | 0 | 0.027 | 0.017 | 39.896 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 217 | SER | 0 | -0.007 | 0.004 | 42.504 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 218 | ASN | 0 | -0.042 | -0.018 | 45.793 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 219 | THR | 0 | 0.010 | -0.002 | 47.272 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 220 | LYS | 1 | 0.948 | 0.964 | 48.469 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 221 | VAL | 0 | -0.022 | -0.010 | 50.893 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 222 | ASP | -1 | -0.848 | -0.920 | 52.725 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 223 | LYS | 1 | 0.903 | 0.958 | 54.625 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 224 | ARG | 1 | 0.998 | 1.012 | 55.805 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |