FMODB ID: Z6R5N
Calculation Name: 4JDM-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4JDM
Chain ID: B
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 263 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2241588.109632 |
---|---|
FMO2-HF: Nuclear repulsion | 2143646.278647 |
FMO2-HF: Total energy | -97941.830986 |
FMO2-MP2: Total energy | -98224.886787 |
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(B:1:MET)
Summations of interaction energy for
fragment #1(B: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. |
-19.385 | -18.671 | 12.19 | -7.157 | -5.746 | -0.064 |
Interaction energy analysis for fragmet #1(B: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 | B | 3 | ASN | 0 | -0.040 | -0.021 | 3.856 | -0.823 | 1.435 | -0.019 | -1.104 | -1.135 | 0.003 |
4 | B | 4 | SER | 0 | 0.020 | 0.010 | 4.585 | -1.409 | -1.406 | -0.001 | -0.016 | 0.015 | 0.000 |
5 | B | 5 | GLY | 0 | -0.038 | -0.013 | 7.200 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | PHE | 0 | -0.012 | -0.008 | 10.594 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | TYR | 0 | -0.012 | -0.008 | 10.910 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | LEU | 0 | 0.019 | 0.016 | 13.265 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | TYR | 0 | 0.001 | 0.016 | 13.890 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | ASN | 0 | 0.009 | -0.007 | 15.755 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | THR | 0 | 0.003 | -0.003 | 19.364 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | GLU | -1 | -0.948 | -0.974 | 17.703 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | ASN | 0 | -0.031 | -0.020 | 17.351 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | CYS | 0 | -0.017 | 0.008 | 12.922 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | VAL | 0 | 0.003 | -0.013 | 11.441 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | PHE | 0 | -0.028 | -0.005 | 5.661 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | ALA | 0 | 0.037 | -0.009 | 5.731 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | ASP | -1 | -0.818 | -0.885 | 1.826 | -19.473 | -21.136 | 12.211 | -6.004 | -4.544 | -0.067 |
19 | B | 19 | ASN | 0 | -0.031 | -0.027 | 4.209 | 1.355 | 1.471 | -0.001 | -0.033 | -0.082 | 0.000 |
20 | B | 20 | ILE | 0 | -0.004 | -0.005 | 7.919 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | LYS | 1 | 0.872 | 0.920 | 11.268 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | VAL | 0 | -0.006 | -0.005 | 14.665 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | GLY | 0 | 0.017 | -0.011 | 17.818 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | GLN | 0 | -0.019 | -0.002 | 21.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | MET | 0 | -0.039 | 0.025 | 15.240 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | THR | 0 | 0.063 | 0.018 | 19.235 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | GLU | -1 | -0.860 | -0.912 | 15.465 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | PRO | 0 | -0.018 | -0.012 | 11.317 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | LEU | 0 | 0.022 | 0.020 | 12.332 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | LYS | 1 | 0.832 | 0.893 | 12.654 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | ASP | -1 | -0.802 | -0.900 | 15.163 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | GLN | 0 | -0.047 | -0.044 | 16.880 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | GLN | 0 | -0.022 | 0.009 | 16.637 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | ILE | 0 | 0.013 | 0.014 | 16.831 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | ILE | 0 | -0.002 | -0.010 | 14.856 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | LEU | 0 | 0.023 | 0.020 | 19.043 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | GLY | 0 | 0.014 | 0.004 | 22.796 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | THR | 0 | 0.007 | -0.013 | 24.747 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | LYS | 1 | 0.968 | 0.974 | 27.866 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | SER | 0 | -0.005 | 0.009 | 28.958 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | THR | 0 | -0.003 | 0.006 | 23.613 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | PRO | 0 | 0.012 | -0.006 | 20.812 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | VAL | 0 | -0.010 | 0.008 | 21.728 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | ALA | 0 | 0.049 | 0.027 | 18.550 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | ALA | 0 | -0.032 | -0.016 | 20.175 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | LYS | 1 | 0.933 | 0.971 | 21.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | MET | 0 | 0.018 | 0.015 | 22.464 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | THR | 0 | -0.058 | -0.039 | 24.495 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | ALA | 0 | 0.031 | 0.022 | 27.555 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | SER | 0 | -0.036 | -0.026 | 30.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | ASP | -1 | -0.875 | -0.942 | 34.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | GLY | 0 | -0.007 | 0.008 | 34.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | ILE | 0 | 0.011 | 0.024 | 31.576 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | SER | 0 | -0.058 | -0.006 | 29.589 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | LEU | 0 | 0.049 | 0.019 | 24.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | THR | 0 | -0.039 | -0.017 | 24.275 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | VAL | 0 | 0.002 | 0.002 | 18.848 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | SER | 0 | -0.008 | -0.003 | 17.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | ASN | 0 | -0.012 | -0.018 | 14.087 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ASN | 0 | -0.023 | -0.023 | 12.871 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | SER | 0 | 0.004 | 0.035 | 12.623 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | SER | 0 | 0.049 | 0.016 | 8.365 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | THR | 0 | 0.019 | -0.005 | 10.462 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | ASN | 0 | -0.051 | -0.034 | 12.389 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | ALA | 0 | 0.014 | 0.035 | 14.028 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | SER | 0 | -0.043 | -0.025 | 16.084 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | ILE | 0 | 0.005 | -0.007 | 19.308 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | THR | 0 | 0.007 | 0.002 | 22.037 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | ILE | 0 | 0.001 | -0.007 | 25.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | GLY | 0 | 0.005 | -0.015 | 28.885 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | LEU | 0 | -0.018 | -0.021 | 31.876 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | ASP | -1 | -0.820 | -0.918 | 34.785 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | ALA | 0 | -0.066 | -0.036 | 36.464 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | GLU | -1 | -0.918 | -0.950 | 39.224 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LYS | 1 | 0.906 | 0.940 | 37.319 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | ALA | 0 | 0.102 | 0.051 | 39.540 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | TYR | 0 | 0.011 | 0.005 | 41.124 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | GLN | 0 | 0.039 | 0.023 | 42.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | LEU | 0 | -0.004 | -0.016 | 40.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | ILE | 0 | -0.028 | -0.015 | 43.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | LEU | 0 | -0.043 | -0.018 | 46.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | GLU | -1 | -0.897 | -0.919 | 46.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | LYS | 1 | 0.720 | 0.858 | 47.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | LEU | 0 | 0.005 | 0.004 | 48.849 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | GLY | 0 | 0.056 | 0.031 | 52.369 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | ASN | 0 | -0.054 | -0.033 | 54.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | GLN | 0 | 0.057 | 0.015 | 54.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | ILE | 0 | 0.001 | 0.008 | 53.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LEU | 0 | -0.011 | -0.003 | 57.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | ASP | -1 | -0.906 | -0.964 | 61.249 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | GLY | 0 | -0.046 | -0.007 | 59.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | ILE | 0 | -0.029 | -0.027 | 56.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | ALA | 0 | -0.010 | 0.011 | 61.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | ASP | -1 | -0.844 | -0.932 | 64.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | THR | 0 | -0.019 | -0.006 | 63.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | ILE | 0 | 0.006 | 0.007 | 63.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | VAL | 0 | -0.011 | 0.001 | 66.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | ASP | -1 | -0.910 | -0.941 | 68.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | SER | 0 | -0.051 | -0.040 | 69.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | THR | 0 | -0.017 | -0.036 | 68.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | VAL | 0 | -0.009 | 0.000 | 71.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | GLN | 0 | 0.026 | -0.001 | 73.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | ASP | -1 | -0.856 | -0.884 | 73.763 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | ILE | 0 | -0.027 | -0.030 | 71.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | LEU | 0 | -0.010 | 0.002 | 76.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | ASP | -1 | -0.842 | -0.923 | 79.292 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | LYS | 1 | 0.806 | 0.890 | 75.044 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | ILE | 0 | -0.020 | -0.010 | 78.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | THR | 0 | -0.080 | -0.032 | 81.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | THR | 0 | -0.059 | -0.041 | 82.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | ASP | -1 | -0.858 | -0.917 | 80.914 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | PRO | 0 | -0.002 | 0.006 | 83.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | SER | 0 | -0.104 | -0.068 | 82.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | LEU | 0 | 0.031 | 0.023 | 79.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | GLY | 0 | 0.014 | 0.019 | 83.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | LEU | 0 | -0.034 | -0.025 | 82.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | LEU | 0 | 0.005 | -0.003 | 86.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | LYS | 1 | 0.906 | 0.976 | 89.515 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | ALA | 0 | 0.014 | 0.007 | 93.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | PHE | 0 | 0.038 | -0.003 | 95.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | ASN | 0 | -0.046 | -0.032 | 99.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | ASN | 0 | 0.014 | -0.001 | 102.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | PHE | 0 | 0.019 | 0.014 | 104.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | PRO | 0 | 0.018 | 0.005 | 108.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | ILE | 0 | -0.032 | -0.024 | 111.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | THR | 0 | 0.068 | 0.028 | 115.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | ASN | 0 | -0.052 | -0.009 | 118.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | LYS | 1 | 0.855 | 0.927 | 120.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | ILE | 0 | 0.002 | -0.006 | 120.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | GLN | 0 | -0.011 | -0.001 | 124.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | CYS | 0 | -0.037 | -0.023 | 123.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | ASN | 0 | 0.000 | -0.010 | 126.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | GLY | 0 | -0.001 | 0.016 | 125.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | LEU | 0 | 0.030 | 0.008 | 126.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | PHE | 0 | 0.004 | 0.019 | 119.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | THR | 0 | 0.027 | 0.013 | 125.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | PRO | 0 | 0.051 | 0.003 | 124.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | SER | 0 | -0.031 | -0.006 | 124.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | ASN | 0 | 0.001 | -0.008 | 123.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | ILE | 0 | 0.001 | 0.023 | 119.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | GLU | -1 | -0.792 | -0.888 | 117.142 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | THR | 0 | -0.073 | -0.023 | 118.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | LEU | 0 | 0.013 | 0.000 | 114.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | LEU | 0 | -0.047 | -0.036 | 118.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | GLY | 0 | -0.035 | -0.002 | 121.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | GLY | 0 | -0.023 | -0.009 | 121.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | THR | 0 | -0.001 | -0.016 | 122.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | GLU | -1 | -0.842 | -0.894 | 115.276 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | ILE | 0 | 0.002 | -0.024 | 116.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | GLY | 0 | -0.006 | -0.001 | 114.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | LYS | 1 | 0.825 | 0.915 | 111.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | PHE | 0 | 0.007 | 0.004 | 107.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | THR | 0 | 0.027 | 0.024 | 102.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | VAL | 0 | -0.001 | 0.019 | 101.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | THR | 0 | -0.009 | -0.030 | 95.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | PRO | 0 | -0.035 | 0.009 | 94.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | LYS | 1 | 0.887 | 0.939 | 89.717 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | SER | 0 | 0.004 | -0.003 | 89.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | SER | 0 | -0.038 | -0.034 | 88.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | GLY | 0 | -0.034 | -0.012 | 90.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | SER | 0 | -0.014 | -0.008 | 92.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | MET | 0 | -0.003 | -0.020 | 94.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | PHE | 0 | 0.005 | 0.005 | 97.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | LEU | 0 | -0.035 | -0.016 | 100.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | VAL | 0 | -0.004 | -0.005 | 102.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | SER | 0 | -0.004 | 0.000 | 105.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | ALA | 0 | 0.011 | 0.009 | 108.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | ASP | -1 | -0.836 | -0.886 | 110.946 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | ILE | 0 | 0.003 | -0.022 | 113.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 170 | ILE | 0 | 0.011 | 0.016 | 117.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 171 | ALA | 0 | 0.002 | -0.007 | 120.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 172 | SER | 0 | 0.009 | 0.005 | 123.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 173 | ARG | 1 | 0.842 | 0.926 | 126.942 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 174 | MET | 0 | 0.022 | 0.008 | 129.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 175 | GLU | -1 | -0.837 | -0.882 | 131.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 176 | GLY | 0 | 0.051 | 0.019 | 129.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 177 | GLY | 0 | 0.010 | 0.008 | 126.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 178 | VAL | 0 | -0.015 | -0.015 | 121.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 179 | VAL | 0 | 0.006 | 0.008 | 120.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 180 | LEU | 0 | -0.033 | -0.017 | 116.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 181 | ALA | 0 | 0.022 | 0.003 | 115.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 182 | LEU | 0 | 0.006 | 0.007 | 108.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 183 | VAL | 0 | 0.024 | 0.005 | 111.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 184 | ARG | 1 | 0.839 | 0.892 | 103.311 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 185 | GLU | -1 | -0.878 | -0.939 | 108.422 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 186 | GLY | 0 | 0.018 | 0.005 | 107.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 187 | ASP | -1 | -0.843 | -0.869 | 108.301 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 188 | SER | 0 | -0.010 | -0.023 | 110.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 189 | LYS | 1 | 0.840 | 0.897 | 113.268 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 190 | PRO | 0 | -0.031 | -0.010 | 112.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 191 | CYS | 0 | -0.013 | -0.016 | 108.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 192 | ALA | 0 | -0.023 | -0.007 | 109.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 193 | ILE | 0 | 0.007 | 0.003 | 111.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 194 | SER | 0 | -0.034 | -0.030 | 114.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 195 | TYR | 0 | 0.007 | -0.008 | 116.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 196 | GLY | 0 | 0.050 | 0.034 | 118.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 197 | TYR | 0 | -0.089 | -0.079 | 121.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 198 | SER | 0 | 0.088 | 0.041 | 124.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 199 | SER | 0 | 0.015 | 0.020 | 127.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 200 | GLY | 0 | 0.011 | -0.004 | 129.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 201 | VAL | 0 | -0.091 | -0.033 | 127.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 202 | PRO | 0 | -0.013 | -0.030 | 124.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 203 | ASN | 0 | -0.040 | -0.027 | 121.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 204 | LEU | 0 | -0.005 | 0.016 | 114.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 205 | CYS | 0 | -0.075 | -0.018 | 118.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 206 | SER | 0 | 0.045 | -0.025 | 113.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 207 | LEU | 0 | -0.056 | 0.002 | 110.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 208 | ARG | 1 | 0.917 | 0.943 | 104.600 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 209 | THR | 0 | -0.010 | -0.007 | 106.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 210 | SER | 0 | -0.002 | 0.000 | 101.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 211 | ILE | 0 | 0.008 | 0.013 | 102.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 212 | THR | 0 | 0.011 | 0.000 | 97.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 213 | ASN | 0 | -0.037 | -0.010 | 96.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 214 | THR | 0 | 0.021 | -0.007 | 96.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 215 | GLY | 0 | -0.019 | -0.010 | 94.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 216 | LEU | 0 | -0.009 | 0.007 | 89.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 217 | THR | 0 | -0.008 | -0.009 | 93.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 218 | PRO | 0 | 0.002 | -0.015 | 96.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 219 | THR | 0 | -0.020 | 0.020 | 100.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 220 | THR | 0 | 0.016 | -0.007 | 102.746 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 221 | TYR | 0 | -0.016 | -0.014 | 102.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 222 | SER | 0 | -0.010 | -0.022 | 108.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 223 | LEU | 0 | 0.002 | 0.008 | 112.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 224 | ARG | 1 | 0.873 | 0.938 | 114.460 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 225 | VAL | 0 | 0.021 | 0.005 | 118.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 226 | GLY | 0 | 0.065 | 0.026 | 120.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 227 | GLY | 0 | 0.018 | 0.016 | 124.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 228 | LEU | 0 | -0.015 | -0.019 | 124.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 229 | GLU | -1 | -0.923 | -0.968 | 126.741 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 230 | SER | 0 | -0.037 | -0.017 | 129.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 231 | GLY | 0 | 0.003 | 0.011 | 130.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 232 | VAL | 0 | -0.018 | -0.011 | 130.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 233 | VAL | 0 | -0.018 | -0.004 | 124.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 234 | TRP | 0 | 0.023 | 0.031 | 126.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 235 | VAL | 0 | -0.004 | -0.004 | 120.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 236 | ASN | 0 | -0.010 | 0.002 | 118.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 237 | ALA | 0 | 0.001 | -0.002 | 122.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 238 | LEU | 0 | 0.009 | 0.009 | 126.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 239 | SER | 0 | 0.037 | 0.013 | 129.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 240 | ASN | 0 | -0.052 | -0.043 | 131.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 241 | GLY | 0 | 0.049 | 0.041 | 129.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 242 | ASN | 0 | -0.026 | -0.035 | 129.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 243 | ASP | -1 | -0.832 | -0.906 | 126.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 244 | ILE | 0 | 0.032 | 0.036 | 124.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 245 | LEU | 0 | -0.017 | -0.025 | 125.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 246 | GLY | 0 | -0.026 | -0.003 | 127.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 247 | ILE | 0 | -0.018 | 0.001 | 121.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 248 | THR | 0 | 0.021 | 0.011 | 120.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 249 | ASN | 0 | -0.016 | -0.014 | 119.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 250 | THR | 0 | -0.019 | -0.015 | 114.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 251 | SER | 0 | 0.000 | 0.004 | 115.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 252 | ASN | 0 | -0.034 | -0.022 | 110.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 253 | VAL | 0 | 0.027 | 0.025 | 108.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 254 | SER | 0 | -0.027 | -0.002 | 104.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 255 | PHE | 0 | 0.007 | 0.000 | 102.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 256 | LEU | 0 | 0.008 | -0.003 | 97.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 257 | GLU | -1 | -0.732 | -0.818 | 94.077 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 258 | VAL | 0 | -0.016 | -0.012 | 94.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 259 | ILE | 0 | 0.020 | -0.010 | 89.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 260 | PRO | 0 | -0.018 | 0.009 | 91.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 261 | GLN | 0 | -0.001 | 0.007 | 87.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 262 | THR | 0 | 0.038 | 0.014 | 88.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 263 | ASN | 0 | -0.055 | -0.020 | 87.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |