FMODB ID: V51N1
Calculation Name: 3CXR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CXR
Chain ID: A
UniProt ID: A4VVQ2
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.
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 | 266 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3265398.515217 |
---|---|
FMO2-HF: Nuclear repulsion | 3165245.157952 |
FMO2-HF: Total energy | -100153.357265 |
FMO2-MP2: Total energy | -100442.204195 |
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:4:GLN)
Summations of interaction energy for
fragment #1(A:4: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. |
-0.694 | 1.559 | 0.089 | -1.077 | -1.265 | -0.002 |
Interaction energy analysis for fragmet #1(A:4: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 | 6 | SER | 0 | 0.050 | 0.024 | 3.086 | -0.756 | 1.497 | 0.089 | -1.077 | -1.265 | -0.002 |
4 | A | 7 | LEU | 0 | 0.028 | -0.001 | 5.529 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | ASP | -1 | -0.883 | -0.941 | 8.552 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | GLN | 0 | -0.025 | -0.018 | 5.924 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | PHE | 0 | -0.009 | -0.017 | 10.399 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | SER | 0 | -0.050 | -0.012 | 13.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LEU | 0 | -0.015 | -0.008 | 15.086 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | LYS | 1 | 0.968 | 0.979 | 16.515 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLY | 0 | -0.068 | -0.030 | 17.505 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | LYS | 1 | 0.926 | 0.987 | 14.749 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ILE | 0 | -0.003 | 0.009 | 20.914 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | ALA | 0 | -0.023 | -0.017 | 24.182 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | LEU | 0 | 0.025 | 0.028 | 25.806 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | VAL | 0 | -0.037 | -0.022 | 28.202 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | THR | 0 | 0.093 | 0.039 | 30.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | 0.041 | 0.015 | 34.102 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ALA | 0 | -0.053 | -0.011 | 32.886 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | SER | 0 | 0.019 | -0.008 | 34.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | TYR | 0 | -0.043 | -0.041 | 37.156 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLY | 0 | -0.010 | -0.003 | 36.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ILE | 0 | 0.030 | 0.005 | 31.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | GLY | 0 | 0.084 | 0.043 | 31.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | PHE | 0 | -0.008 | 0.018 | 31.308 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ALA | 0 | 0.015 | 0.009 | 30.335 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ILE | 0 | -0.006 | -0.006 | 26.262 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ALA | 0 | 0.056 | 0.028 | 26.546 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | SER | 0 | -0.018 | -0.028 | 27.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ALA | 0 | -0.021 | -0.015 | 23.738 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | TYR | 0 | 0.000 | -0.031 | 22.731 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ALA | 0 | 0.034 | 0.030 | 22.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | LYS | 1 | 0.797 | 0.910 | 23.230 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ALA | 0 | -0.004 | 0.012 | 18.694 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLY | 0 | -0.022 | -0.016 | 18.595 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ALA | 0 | -0.017 | 0.004 | 20.699 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | THR | 0 | -0.009 | -0.007 | 22.701 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ILE | 0 | -0.023 | -0.014 | 25.951 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | VAL | 0 | 0.040 | 0.022 | 28.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | PHE | 0 | -0.056 | -0.024 | 31.008 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ASN | 0 | 0.064 | 0.025 | 33.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ASP | -1 | -0.842 | -0.917 | 37.138 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ILE | 0 | -0.003 | 0.001 | 40.232 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ASN | 0 | 0.013 | 0.017 | 43.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLN | 0 | 0.055 | 0.004 | 43.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLU | -1 | -0.888 | -0.932 | 44.714 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | LEU | 0 | -0.084 | -0.049 | 42.035 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | VAL | 0 | 0.035 | 0.020 | 39.482 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASP | -1 | -0.838 | -0.919 | 40.320 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | ARG | 1 | 0.888 | 0.948 | 40.880 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | GLY | 0 | 0.030 | 0.009 | 37.960 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | MET | 0 | -0.034 | 0.002 | 36.838 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ALA | 0 | -0.028 | -0.005 | 37.469 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ALA | 0 | -0.008 | -0.001 | 36.855 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | TYR | 0 | 0.002 | -0.037 | 31.225 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | LYS | 1 | 0.980 | 1.000 | 33.411 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ALA | 0 | -0.046 | -0.018 | 35.097 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | -0.020 | 0.000 | 31.276 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLY | 0 | -0.025 | -0.021 | 30.634 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ILE | 0 | -0.060 | -0.022 | 28.589 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ASN | 0 | -0.027 | -0.021 | 30.589 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | -0.018 | 0.004 | 31.402 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | HIS | 0 | 0.012 | 0.008 | 30.579 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | GLY | 0 | 0.023 | -0.002 | 34.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | TYR | 0 | -0.026 | -0.017 | 34.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | VAL | 0 | -0.003 | -0.003 | 38.863 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | CYS | 0 | -0.031 | -0.019 | 39.530 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ASP | -1 | -0.855 | -0.906 | 41.134 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | VAL | 0 | 0.008 | -0.024 | 37.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | THR | 0 | -0.058 | -0.047 | 39.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ASP | -1 | -0.874 | -0.928 | 42.481 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | GLU | -1 | -0.831 | -0.918 | 39.950 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ASP | -1 | -0.905 | -0.943 | 40.698 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | GLY | 0 | 0.009 | 0.008 | 42.094 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ILE | 0 | -0.029 | -0.028 | 36.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLN | 0 | -0.038 | -0.016 | 36.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ALA | 0 | -0.014 | -0.008 | 37.671 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | MET | 0 | 0.006 | 0.006 | 34.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | VAL | 0 | -0.001 | 0.000 | 32.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | ALA | 0 | 0.014 | 0.015 | 33.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | GLN | 0 | -0.059 | -0.029 | 35.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ILE | 0 | -0.015 | -0.013 | 30.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLU | -1 | -0.889 | -0.933 | 30.181 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | SER | 0 | -0.114 | -0.052 | 31.821 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | GLU | -1 | -0.887 | -0.946 | 34.248 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | VAL | 0 | -0.069 | -0.024 | 28.693 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | GLY | 0 | 0.007 | -0.016 | 27.709 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.034 | -0.021 | 25.111 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.024 | 0.009 | 25.482 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASP | -1 | -0.786 | -0.860 | 20.857 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ILE | 0 | -0.031 | -0.019 | 20.068 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | LEU | 0 | 0.009 | 0.022 | 23.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | VAL | 0 | -0.019 | -0.007 | 26.195 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASN | 0 | -0.008 | -0.024 | 28.517 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ASN | 0 | -0.034 | -0.042 | 31.900 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ALA | 0 | -0.047 | -0.007 | 33.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | GLY | 0 | 0.054 | 0.018 | 37.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ILE | 0 | -0.120 | -0.048 | 39.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ILE | 0 | 0.018 | 0.009 | 42.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ARG | 1 | 0.893 | 0.942 | 44.545 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | ARG | 1 | 0.948 | 0.964 | 44.400 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | VAL | 0 | 0.030 | 0.021 | 49.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | PRO | 0 | 0.036 | 0.025 | 52.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | MET | 0 | 0.019 | 0.005 | 51.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ILE | 0 | -0.006 | -0.011 | 53.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLU | -1 | -0.925 | -0.958 | 56.804 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | MET | 0 | -0.085 | -0.013 | 49.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | THR | 0 | 0.034 | 0.018 | 55.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | 0.052 | 0.004 | 53.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | -0.007 | -0.008 | 52.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | GLN | 0 | 0.044 | 0.019 | 51.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | PHE | 0 | 0.035 | 0.007 | 47.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.971 | 0.965 | 47.921 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLN | 0 | 0.027 | 0.034 | 47.258 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | -0.023 | -0.013 | 44.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ILE | 0 | -0.022 | -0.009 | 43.327 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ASP | -1 | -0.861 | -0.927 | 42.446 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ILE | 0 | 0.001 | -0.006 | 41.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ASP | -1 | -0.821 | -0.924 | 39.138 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | LEU | 0 | -0.085 | -0.040 | 37.478 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ASN | 0 | -0.042 | -0.035 | 38.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ALA | 0 | 0.052 | 0.033 | 38.878 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | PRO | 0 | -0.024 | -0.001 | 33.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PHE | 0 | -0.022 | 0.003 | 33.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | 0.030 | 0.030 | 35.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.007 | -0.005 | 32.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | -0.018 | -0.027 | 30.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | LYS | 1 | 0.839 | 0.913 | 31.188 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ALA | 0 | -0.005 | 0.005 | 33.250 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | VAL | 0 | 0.005 | -0.003 | 28.438 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ILE | 0 | 0.005 | 0.012 | 27.704 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | PRO | 0 | -0.007 | -0.001 | 27.547 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | SER | 0 | -0.043 | -0.060 | 27.897 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | MET | 0 | -0.010 | 0.024 | 23.859 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | -0.009 | -0.001 | 23.205 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | LYS | 1 | 0.886 | 0.937 | 23.849 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | LYS | 1 | 0.842 | 0.920 | 20.013 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLY | 0 | -0.002 | 0.008 | 19.727 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | HIS | 0 | -0.108 | -0.063 | 15.325 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | GLY | 0 | 0.031 | 0.021 | 19.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | LYS | 1 | 0.800 | 0.933 | 16.184 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ILE | 0 | 0.029 | 0.005 | 22.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | ILE | 0 | -0.004 | -0.008 | 22.425 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ASN | 0 | 0.028 | -0.003 | 26.309 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | ILE | 0 | 0.024 | 0.020 | 29.271 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | CYS | 0 | -0.035 | -0.009 | 31.078 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | SER | 0 | 0.033 | -0.005 | 33.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | MET | 0 | 0.061 | 0.042 | 34.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | MET | 0 | -0.040 | -0.015 | 36.330 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | SER | 0 | -0.022 | -0.020 | 34.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | GLU | -1 | -0.837 | -0.835 | 33.385 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | LEU | 0 | -0.023 | -0.001 | 37.306 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | GLY | 0 | 0.015 | 0.007 | 40.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ARG | 1 | 0.930 | 0.952 | 43.968 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | GLU | -1 | -0.818 | -0.904 | 46.474 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | THR | 0 | -0.103 | -0.062 | 49.027 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | VAL | 0 | 0.007 | 0.005 | 44.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | 0.054 | 0.022 | 45.592 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ALA | 0 | 0.042 | 0.020 | 45.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | TYR | 0 | 0.028 | 0.012 | 38.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | ALA | 0 | 0.014 | -0.001 | 41.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ALA | 0 | -0.011 | 0.001 | 41.093 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | ALA | 0 | 0.031 | 0.020 | 40.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LYS | 1 | 0.920 | 0.954 | 35.545 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | GLY | 0 | 0.011 | 0.026 | 36.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | -0.010 | -0.010 | 36.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | LEU | 0 | 0.031 | 0.023 | 33.153 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | LYS | 1 | 0.881 | 0.945 | 32.104 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | MET | 0 | -0.022 | -0.023 | 31.955 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | 0.027 | 0.019 | 32.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | THR | 0 | -0.010 | -0.024 | 27.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | LYS | 1 | 0.909 | 0.955 | 28.469 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | ASN | 0 | -0.045 | -0.015 | 29.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ILE | 0 | 0.099 | 0.053 | 27.171 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | ALA | 0 | -0.030 | -0.001 | 25.099 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | SER | 0 | -0.087 | -0.064 | 25.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | GLU | -1 | -0.949 | -0.959 | 27.830 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | TYR | 0 | 0.011 | -0.006 | 26.181 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | GLY | 0 | 0.011 | 0.014 | 22.691 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLU | -1 | -0.951 | -0.978 | 21.485 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ALA | 0 | -0.083 | -0.032 | 21.984 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | ASN | 0 | -0.044 | -0.029 | 16.066 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | ILE | 0 | 0.020 | 0.022 | 19.963 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | GLN | 0 | 0.030 | 0.028 | 17.567 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | CYS | 0 | -0.046 | 0.005 | 21.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | 0.007 | -0.019 | 20.891 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | GLY | 0 | 0.028 | 0.003 | 24.996 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | ILE | 0 | 0.021 | 0.025 | 25.157 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | GLY | 0 | 0.007 | -0.009 | 28.054 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | PRO | 0 | -0.019 | -0.006 | 30.947 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLY | 0 | 0.052 | 0.011 | 32.129 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | TYR | 0 | -0.065 | -0.030 | 34.265 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | ILE | 0 | 0.017 | 0.015 | 32.335 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | ALA | 0 | -0.017 | -0.014 | 36.319 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | THR | 0 | 0.003 | 0.010 | 37.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | PRO | 0 | 0.024 | -0.015 | 39.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | GLN | 0 | 0.017 | 0.007 | 42.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | THR | 0 | 0.016 | 0.015 | 41.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | ALA | 0 | 0.003 | 0.004 | 44.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | PRO | 0 | 0.059 | 0.022 | 45.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | LEU | 0 | -0.054 | -0.019 | 45.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | ARG | 1 | 0.911 | 0.952 | 40.786 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLU | -1 | -0.892 | -0.915 | 46.075 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | LEU | 0 | -0.005 | -0.010 | 46.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | GLN | 0 | -0.016 | -0.016 | 50.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | LYS | 1 | 0.834 | 0.913 | 52.257 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ASP | -1 | -0.912 | -0.968 | 54.926 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | GLY | 0 | 0.028 | 0.028 | 57.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | SER | 0 | -0.078 | -0.033 | 52.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | ARG | 1 | 0.877 | 0.922 | 43.199 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | HIS | 0 | 0.083 | 0.049 | 48.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | PRO | 0 | 0.050 | 0.016 | 48.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | PHE | 0 | -0.002 | -0.003 | 43.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ASP | -1 | -0.737 | -0.848 | 43.500 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | GLN | 0 | -0.019 | -0.019 | 43.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | PHE | 0 | -0.022 | -0.006 | 44.570 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ILE | 0 | -0.016 | -0.006 | 39.676 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ILE | 0 | -0.004 | 0.013 | 39.913 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | ALA | 0 | -0.009 | 0.002 | 39.934 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | LYS | 1 | 0.919 | 0.951 | 39.773 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | THR | 0 | -0.008 | -0.005 | 34.776 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | PRO | 0 | -0.020 | 0.019 | 33.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ALA | 0 | -0.014 | -0.013 | 31.835 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | ALA | 0 | -0.053 | -0.018 | 33.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | ARG | 1 | 0.769 | 0.868 | 29.873 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | TRP | 0 | -0.024 | -0.034 | 36.348 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | GLY | 0 | 0.032 | 0.014 | 33.204 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | GLU | -1 | -0.899 | -0.966 | 32.089 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | ALA | 0 | 0.016 | -0.007 | 31.408 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | GLU | -1 | -0.856 | -0.951 | 28.466 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ASP | -1 | -0.813 | -0.877 | 26.915 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | LEU | 0 | -0.034 | -0.031 | 26.491 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | MET | 0 | -0.034 | 0.013 | 24.603 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | GLY | 0 | 0.031 | 0.021 | 21.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | PRO | 0 | -0.008 | -0.013 | 20.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ALA | 0 | 0.055 | 0.018 | 21.771 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | VAL | 0 | 0.014 | 0.019 | 17.939 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | PHE | 0 | -0.016 | -0.010 | 14.977 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | LEU | 0 | -0.017 | -0.002 | 17.422 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | ALA | 0 | 0.018 | 0.027 | 19.751 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | SER | 0 | -0.057 | -0.022 | 14.855 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ASP | -1 | -0.810 | -0.934 | 10.919 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | ALA | 0 | -0.056 | -0.019 | 11.409 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | SER | 0 | -0.050 | -0.040 | 12.425 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ASN | 0 | 0.032 | 0.004 | 11.968 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | PHE | 0 | -0.032 | -0.010 | 14.289 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.060 | -0.014 | 16.055 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | ASN | 0 | 0.062 | 0.022 | 18.831 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | GLY | 0 | 0.038 | 0.029 | 21.855 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | HIS | 0 | -0.036 | -0.017 | 23.212 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ILE | 0 | -0.043 | -0.022 | 25.232 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | LEU | 0 | 0.001 | 0.006 | 21.852 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | TYR | 0 | -0.081 | -0.109 | 25.669 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | VAL | 0 | -0.015 | -0.005 | 25.981 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | ASP | -1 | -0.752 | -0.904 | 28.490 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | GLY | 0 | -0.018 | -0.007 | 29.987 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | GLY | 0 | 0.039 | 0.002 | 31.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | ILE | 0 | -0.042 | -0.026 | 31.902 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | LEU | 0 | -0.026 | -0.014 | 32.207 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | ALA | 0 | -0.033 | -0.002 | 31.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | TYR | 0 | -0.062 | -0.022 | 33.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | ILE | 0 | -0.003 | 0.000 | 36.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | GLY | 0 | 0.009 | 0.005 | 39.797 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | LYS | 1 | 0.907 | 0.957 | 40.948 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | GLN | 0 | -0.004 | 0.003 | 42.913 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | PRO | 0 | -0.001 | 0.004 | 46.370 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |