![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N97MQ
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 | 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 | 212 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2100606.421403 |
---|---|
FMO2-HF: Nuclear repulsion | 2018641.846125 |
FMO2-HF: Total energy | -81964.575278 |
FMO2-MP2: Total energy | -82201.984745 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028365/ligand_interaction/ligand_F028365.png)
Ligand Interaction
![ligand interaction](./Kdata/F028365/ligand_interaction/ligand_interaction_F028365.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. |
0.562 | 4.306 | 0.467 | -1.238 | -2.972 | 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 | -0.010 | 0.000 | 2.556 | -1.342 | 1.488 | 0.463 | -1.037 | -2.256 | 0.000 |
4 | A | 4 | LEU | 0 | -0.023 | -0.009 | 5.133 | 0.869 | 0.950 | -0.001 | -0.005 | -0.074 | 0.000 |
5 | A | 5 | VAL | 0 | 0.024 | 0.011 | 7.991 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | 0.012 | -0.025 | 10.686 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | 0.032 | 0.032 | 14.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.010 | 0.004 | 17.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | -0.028 | -0.018 | 19.665 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLU | -1 | -0.777 | -0.889 | 22.468 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | -0.008 | -0.003 | 25.565 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.814 | 0.905 | 27.363 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.935 | 0.971 | 31.711 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | 0.019 | -0.010 | 34.775 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.033 | -0.007 | 36.237 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | -0.025 | -0.003 | 33.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | SER | 0 | 0.037 | 0.005 | 30.116 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.032 | -0.010 | 24.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.883 | 0.931 | 22.988 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.011 | 0.012 | 18.608 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | 0.014 | 0.000 | 17.039 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.039 | -0.008 | 13.431 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.900 | 0.959 | 9.998 | 1.625 | 1.625 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.015 | 0.011 | 8.808 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.046 | -0.034 | 5.199 | -0.409 | -0.263 | -0.001 | -0.007 | -0.138 | 0.000 |
26 | A | 26 | GLY | 0 | 0.082 | 0.034 | 3.763 | -2.064 | -1.765 | 0.008 | -0.158 | -0.149 | 0.000 |
27 | A | 27 | TYR | 0 | -0.001 | -0.008 | 4.381 | 2.815 | 3.069 | -0.001 | -0.025 | -0.229 | 0.000 |
28 | A | 28 | THR | 0 | 0.022 | 0.011 | 7.418 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | 0.046 | 0.024 | 11.154 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.003 | -0.011 | 12.770 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | 0.028 | 0.020 | 14.054 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TYR | 0 | -0.017 | -0.011 | 10.700 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TYR | 0 | -0.032 | -0.007 | 14.555 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | -0.034 | 0.007 | 12.351 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | HIS | 0 | 0.032 | 0.016 | 16.588 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | TRP | 0 | 0.014 | -0.005 | 17.761 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | -0.003 | -0.001 | 19.540 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ARG | 1 | 0.824 | 0.899 | 20.522 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | 0.004 | -0.002 | 22.113 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.037 | 0.029 | 24.402 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PRO | 0 | 0.016 | -0.011 | 27.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.002 | 0.011 | 27.367 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLN | 0 | -0.023 | 0.003 | 28.184 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.022 | 0.009 | 26.508 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.014 | -0.011 | 20.453 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.773 | -0.879 | 24.295 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | TRP | 0 | -0.033 | -0.017 | 22.016 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | -0.004 | -0.002 | 23.690 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.021 | 0.005 | 23.735 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | TRP | 0 | -0.022 | 0.012 | 20.709 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | 0.020 | -0.013 | 19.245 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | 0.031 | 0.019 | 19.553 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | 0.032 | 0.018 | 16.124 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASN | 0 | 0.056 | 0.029 | 19.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.026 | -0.012 | 20.444 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | -0.033 | -0.027 | 22.908 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | -0.004 | 0.010 | 24.089 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | THR | 0 | -0.016 | -0.012 | 23.969 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | -0.005 | -0.003 | 25.862 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | 0.069 | 0.019 | 25.863 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ALA | 0 | -0.006 | 0.012 | 27.923 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLN | 0 | 0.043 | -0.001 | 29.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.864 | 0.933 | 31.325 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.041 | -0.019 | 28.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLN | 0 | 0.069 | 0.049 | 31.458 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | 0.008 | 0.004 | 33.064 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.701 | 0.803 | 32.231 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.008 | 0.008 | 26.319 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | -0.017 | 0.005 | 26.569 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | MET | 0 | -0.043 | 0.001 | 22.336 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.001 | -0.004 | 22.329 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.842 | 0.915 | 18.664 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.809 | -0.884 | 18.251 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.011 | -0.025 | 16.734 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | SER | 0 | -0.046 | -0.024 | 16.191 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ILE | 0 | 0.044 | 0.025 | 14.694 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.050 | -0.013 | 11.508 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | -0.013 | -0.003 | 12.439 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | -0.004 | 0.001 | 14.949 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | -0.002 | -0.023 | 17.174 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | MET | 0 | -0.015 | 0.017 | 20.138 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.838 | -0.914 | 22.563 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | 0.001 | 0.002 | 25.927 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | SER | 0 | 0.028 | 0.001 | 28.502 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ARG | 1 | 0.916 | 0.957 | 32.053 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.030 | 0.008 | 29.397 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.893 | 0.908 | 33.410 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | SER | 0 | 0.074 | 0.024 | 33.331 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASP | -1 | -0.836 | -0.883 | 33.073 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.741 | -0.822 | 29.703 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | THR | 0 | -0.010 | 0.017 | 28.287 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | -0.010 | -0.009 | 25.126 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | 0.000 | 0.013 | 19.393 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | TYR | 0 | -0.027 | -0.048 | 20.692 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TYR | 0 | 0.031 | 0.027 | 15.776 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ALA | 0 | 0.066 | 0.016 | 13.318 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ARG | 1 | 0.786 | 0.886 | 8.128 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.025 | 0.015 | 12.712 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLY | 0 | 0.032 | 0.009 | 13.807 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | TRP | 0 | -0.005 | -0.018 | 14.011 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ILE | 0 | -0.051 | -0.026 | 15.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | SER | 0 | -0.035 | -0.024 | 18.597 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | 0.038 | 0.025 | 21.450 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | TYR | 0 | -0.022 | -0.010 | 24.514 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | TYR | 0 | 0.011 | 0.009 | 23.522 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASP | -1 | -0.775 | -0.870 | 24.042 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | SER | 0 | -0.026 | -0.018 | 19.999 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | -0.079 | -0.055 | 20.355 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLY | 0 | 0.005 | -0.009 | 21.653 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | TYR | 0 | -0.028 | -0.012 | 18.895 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PRO | 0 | -0.012 | 0.009 | 19.385 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASN | 0 | -0.026 | -0.020 | 15.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | PHE | 0 | 0.004 | -0.009 | 14.273 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ASP | -1 | -0.762 | -0.850 | 9.718 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | TYR | 0 | -0.009 | -0.004 | 4.767 | -0.437 | -0.303 | -0.001 | -0.006 | -0.126 | 0.000 |
116 | A | 117 | TRP | 0 | -0.008 | -0.023 | 9.571 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.029 | 0.006 | 10.052 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | GLN | 0 | -0.011 | 0.003 | 11.649 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | -0.006 | 0.004 | 13.011 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | THR | 0 | -0.035 | -0.033 | 16.466 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.040 | -0.011 | 19.186 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | 0.025 | 0.024 | 22.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | THR | 0 | -0.015 | -0.013 | 25.601 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | -0.022 | -0.011 | 28.945 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | SER | 0 | 0.039 | 0.008 | 32.055 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | -0.005 | -0.026 | 35.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ALA | 0 | -0.021 | 0.011 | 38.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | SER | 0 | -0.014 | -0.007 | 39.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | THR | 0 | -0.007 | -0.013 | 42.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LYS | 1 | 0.927 | 0.981 | 43.303 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLY | 0 | 0.046 | 0.023 | 45.289 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | PRO | 0 | 0.001 | 0.001 | 46.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.025 | 0.004 | 48.165 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | VAL | 0 | 0.006 | -0.010 | 50.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PHE | 0 | -0.033 | -0.018 | 52.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | PRO | 0 | -0.041 | -0.005 | 53.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | 0.020 | 0.002 | 50.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | THR | 0 | 0.000 | -0.008 | 55.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | ALA | 0 | -0.052 | -0.029 | 57.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | ALA | 0 | 0.005 | 0.007 | 53.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | LEU | 0 | -0.011 | 0.005 | 53.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | GLY | 0 | 0.085 | 0.021 | 51.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | CYS | 0 | -0.121 | -0.036 | 50.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | LEU | 0 | 0.003 | 0.012 | 48.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | VAL | 0 | 0.018 | -0.007 | 45.722 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | LYS | 1 | 0.954 | 0.976 | 46.460 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | ASP | -1 | -0.853 | -0.938 | 45.148 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | TYR | 0 | -0.053 | -0.022 | 40.267 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | PHE | 0 | 0.029 | 0.019 | 36.768 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | PRO | 0 | -0.004 | -0.002 | 37.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | GLU | -1 | -0.765 | -0.872 | 35.433 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | PRO | 0 | -0.016 | -0.015 | 36.703 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | VAL | 0 | 0.016 | -0.008 | 38.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | THR | 0 | -0.046 | -0.025 | 41.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | VAL | 0 | 0.039 | 0.014 | 43.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | SER | 0 | -0.029 | -0.014 | 46.236 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | TRP | 0 | 0.066 | 0.023 | 48.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | ASN | 0 | -0.018 | -0.036 | 52.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | SER | 0 | -0.016 | -0.015 | 52.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | GLY | 0 | 0.011 | 0.007 | 50.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | ALA | 0 | -0.009 | 0.017 | 51.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | LEU | 0 | -0.022 | -0.001 | 52.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | THR | 0 | 0.029 | -0.002 | 47.411 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | SER | 0 | 0.015 | 0.008 | 47.912 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | GLY | 0 | 0.070 | 0.032 | 48.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | VAL | 0 | -0.060 | -0.020 | 46.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | HIS | 0 | 0.011 | 0.008 | 40.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | THR | 0 | 0.007 | 0.028 | 41.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | PHE | 0 | -0.023 | -0.009 | 41.165 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | PRO | 0 | 0.020 | -0.005 | 36.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | ALA | 0 | -0.014 | 0.009 | 37.880 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | VAL | 0 | -0.024 | -0.006 | 37.597 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | LEU | 0 | -0.026 | -0.017 | 34.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | GLN | 0 | -0.034 | -0.021 | 37.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | SER | 0 | -0.004 | -0.007 | 39.207 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | SER | 0 | 0.014 | 0.004 | 40.284 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | GLY | 0 | -0.020 | -0.013 | 38.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | LEU | 0 | -0.065 | -0.024 | 39.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | TYR | 0 | 0.043 | 0.017 | 34.358 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | SER | 0 | -0.011 | -0.015 | 40.986 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | LEU | 0 | 0.044 | 0.051 | 41.332 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | SER | 0 | 0.010 | -0.009 | 43.600 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | SER | 0 | 0.013 | -0.001 | 44.936 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | VAL | 0 | -0.022 | -0.037 | 46.997 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | VAL | 0 | 0.023 | 0.013 | 48.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | THR | 0 | -0.054 | -0.022 | 50.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | VAL | 0 | 0.029 | 0.012 | 52.523 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | PRO | 0 | 0.031 | 0.020 | 56.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | SER | 0 | 0.047 | -0.003 | 59.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | SER | 0 | -0.049 | -0.019 | 62.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | SER | 0 | 0.013 | 0.025 | 62.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | LEU | 0 | 0.010 | -0.006 | 63.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | GLY | 0 | 0.011 | 0.002 | 65.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | THR | 0 | -0.055 | -0.026 | 65.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | GLN | 0 | 0.051 | 0.030 | 60.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | THR | 0 | -0.046 | -0.001 | 61.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | TYR | 0 | 0.041 | 0.016 | 56.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | ILE | 0 | -0.001 | -0.007 | 55.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 211 | ASN | 0 | 0.001 | -0.010 | 50.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 212 | VAL | 0 | 0.022 | 0.015 | 47.972 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 213 | ASN | 0 | -0.009 | -0.021 | 46.036 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 214 | HIS | 0 | -0.004 | 0.021 | 41.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 215 | LYS | 1 | 0.960 | 0.971 | 41.900 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 216 | PRO | 0 | 0.023 | 0.016 | 40.298 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 217 | SER | 0 | -0.018 | -0.018 | 42.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 218 | ASN | 0 | -0.039 | -0.017 | 46.265 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 219 | THR | 0 | 0.015 | 0.009 | 47.653 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 220 | LYS | 1 | 0.844 | 0.902 | 48.800 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 221 | VAL | 0 | 0.011 | 0.012 | 51.249 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 222 | ASP | -1 | -0.819 | -0.891 | 52.887 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 223 | LYS | 1 | 0.950 | 0.977 | 54.596 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 224 | ARG | 1 | 0.973 | 1.006 | 55.747 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |