FMODB ID: 43Y8N
Calculation Name: 3K5B-E-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3K5B
Chain ID: E
UniProt ID: P74901
Base Structure: X-ray
Registration Date: 2023-03-14
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 | OptAll |
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 | 186 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1333912.500663 |
---|---|
FMO2-HF: Nuclear repulsion | 1262936.058176 |
FMO2-HF: Total energy | -70976.442488 |
FMO2-MP2: Total energy | -71185.83039 |
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(E:3:LYS)
Summations of interaction energy for
fragment #1(E:3:LYS)
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. |
-187.971 | -189.304 | 30.584 | -15.761 | -13.49 | -0.161 |
Interaction energy analysis for fragmet #1(E:3:LYS)
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 | E | 5 | GLU | -1 | -0.837 | -0.887 | 1.641 | -166.723 | -170.717 | 29.628 | -14.634 | -11.001 | -0.161 |
4 | E | 6 | ALA | 0 | 0.019 | 0.013 | 2.299 | 8.987 | 10.902 | 0.951 | -0.929 | -1.936 | 0.000 |
5 | E | 7 | ILE | 0 | 0.013 | 0.002 | 3.465 | 6.704 | 7.450 | 0.005 | -0.198 | -0.553 | 0.000 |
6 | E | 8 | LEU | 0 | 0.019 | 0.011 | 5.755 | 3.438 | 3.438 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 9 | SER | 0 | -0.016 | -0.027 | 6.660 | 3.743 | 3.743 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | E | 10 | GLN | 0 | -0.054 | -0.030 | 7.789 | 2.683 | 2.683 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | E | 11 | GLU | -1 | -0.934 | -0.953 | 9.429 | -20.976 | -20.976 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 12 | VAL | 0 | -0.010 | -0.008 | 11.715 | 1.949 | 1.949 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 13 | GLU | -1 | -0.910 | -0.929 | 12.097 | -17.386 | -17.386 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 14 | ALA | 0 | -0.005 | -0.022 | 13.906 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 15 | GLU | -1 | -0.921 | -0.950 | 15.663 | -14.705 | -14.705 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 16 | ILE | 0 | -0.031 | -0.021 | 17.081 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 17 | GLN | 0 | -0.018 | -0.017 | 17.049 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 18 | ALA | 0 | 0.027 | 0.021 | 19.847 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 19 | LEU | 0 | -0.008 | -0.011 | 21.634 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 20 | LEU | 0 | -0.010 | -0.005 | 21.777 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 21 | GLN | 0 | -0.035 | -0.022 | 21.758 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 22 | GLU | -1 | -0.829 | -0.892 | 25.853 | -10.215 | -10.215 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 23 | ALA | 0 | -0.010 | -0.009 | 27.521 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 24 | GLU | -1 | -0.901 | -0.959 | 28.641 | -9.572 | -9.572 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 25 | ALA | 0 | -0.037 | -0.021 | 29.902 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 26 | LYS | 1 | 0.765 | 0.858 | 30.479 | 10.733 | 10.733 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 27 | ALA | 0 | 0.010 | 0.025 | 33.170 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 28 | GLU | -1 | -0.875 | -0.938 | 34.481 | -7.907 | -7.907 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 29 | ALA | 0 | 0.042 | 0.030 | 36.104 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 30 | VAL | 0 | -0.017 | -0.017 | 37.821 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 31 | LYS | 1 | 0.816 | 0.906 | 39.093 | 7.760 | 7.760 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 32 | ARG | 1 | 0.801 | 0.888 | 39.219 | 7.898 | 7.898 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 33 | GLU | -1 | -0.954 | -0.961 | 42.252 | -6.903 | -6.903 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 34 | ALA | 0 | 0.069 | 0.026 | 43.809 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 35 | GLU | -1 | -0.828 | -0.903 | 43.951 | -6.976 | -6.976 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 36 | GLU | -1 | -0.913 | -0.956 | 44.223 | -6.869 | -6.869 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 37 | LYS | 1 | 0.938 | 0.978 | 47.953 | 6.404 | 6.404 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 38 | ALA | 0 | -0.007 | -0.014 | 49.418 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 39 | LYS | 1 | 0.964 | 0.979 | 50.826 | 6.091 | 6.091 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 40 | ALA | 0 | -0.006 | -0.006 | 52.477 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 41 | LEU | 0 | -0.058 | -0.022 | 53.957 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 42 | LEU | 0 | 0.008 | 0.001 | 55.515 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 43 | GLN | 0 | -0.030 | -0.026 | 55.826 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 44 | ALA | 0 | -0.011 | 0.003 | 58.531 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 45 | ARG | 1 | 0.938 | 0.970 | 59.454 | 5.451 | 5.451 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 46 | GLU | -1 | -0.793 | -0.894 | 58.969 | -5.282 | -5.282 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 47 | ARG | 1 | 0.883 | 0.925 | 59.378 | 5.325 | 5.325 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 48 | ALA | 0 | -0.015 | 0.011 | 64.728 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 49 | LEU | 0 | 0.019 | 0.007 | 64.753 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 50 | GLU | -1 | -0.773 | -0.853 | 67.615 | -4.455 | -4.455 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 51 | ALA | 0 | -0.011 | 0.001 | 69.261 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 52 | GLN | 0 | -0.016 | -0.020 | 68.665 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 53 | TYR | 0 | -0.002 | 0.010 | 71.983 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 54 | ARG | 1 | 0.844 | 0.869 | 71.727 | 4.474 | 4.474 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 55 | ALA | 0 | -0.040 | -0.011 | 75.233 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 56 | ALA | 0 | -0.015 | -0.012 | 76.504 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 57 | LEU | 0 | -0.007 | 0.002 | 76.841 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 58 | ARG | 1 | 1.023 | 1.025 | 78.885 | 4.084 | 4.084 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 59 | ARG | 1 | 0.910 | 0.975 | 81.253 | 3.905 | 3.905 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 60 | ALA | 0 | 0.019 | 0.002 | 82.466 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 61 | GLU | -1 | -0.884 | -0.955 | 81.426 | -3.899 | -3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 62 | SER | 0 | -0.034 | -0.029 | 85.366 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 63 | ALA | 0 | -0.037 | -0.017 | 87.040 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 64 | GLY | 0 | 0.023 | 0.014 | 88.192 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 65 | GLU | -1 | -0.895 | -0.952 | 89.819 | -3.500 | -3.500 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 66 | LEU | 0 | -0.032 | -0.017 | 91.593 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 67 | LEU | 0 | -0.002 | 0.019 | 91.765 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 68 | VAL | 0 | 0.032 | 0.015 | 93.711 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 69 | ALA | 0 | -0.023 | -0.015 | 95.852 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 70 | THR | 0 | -0.029 | -0.027 | 96.760 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 71 | ALA | 0 | 0.043 | 0.031 | 98.641 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 72 | ARG | 1 | 0.920 | 0.952 | 99.107 | 3.268 | 3.268 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 73 | THR | 0 | -0.066 | -0.043 | 101.376 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 74 | GLN | 0 | -0.070 | -0.039 | 103.276 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 75 | ALA | 0 | 0.070 | 0.042 | 104.939 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 76 | ARG | 1 | 0.909 | 0.956 | 104.874 | 3.101 | 3.101 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 77 | GLY | 0 | 0.012 | 0.005 | 107.792 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 78 | GLU | -1 | -0.817 | -0.906 | 107.573 | -2.993 | -2.993 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 79 | VAL | 0 | -0.023 | -0.007 | 110.980 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 80 | LEU | 0 | -0.028 | -0.021 | 111.065 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 81 | GLU | -1 | -0.945 | -0.964 | 113.651 | -2.848 | -2.848 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 82 | GLU | -1 | -0.719 | -0.818 | 115.411 | -2.705 | -2.705 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 83 | VAL | 0 | -0.034 | -0.021 | 117.096 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 84 | ARG | 1 | 0.817 | 0.883 | 117.647 | 2.764 | 2.764 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 85 | ARG | 1 | 0.733 | 0.845 | 119.556 | 2.717 | 2.717 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 86 | ARG | 1 | 0.874 | 0.908 | 120.122 | 2.728 | 2.728 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 87 | VAL | 0 | -0.013 | -0.006 | 122.681 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 88 | ARG | 1 | 0.943 | 0.969 | 121.363 | 2.690 | 2.690 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 89 | GLU | -1 | -0.846 | -0.913 | 124.913 | -2.598 | -2.598 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 90 | ALA | 0 | -0.009 | -0.010 | 127.284 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 91 | LEU | 0 | -0.044 | -0.020 | 127.671 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 92 | GLU | -1 | -0.864 | -0.940 | 129.057 | -2.509 | -2.509 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 93 | ALA | 0 | -0.010 | 0.011 | 131.242 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 94 | LEU | 0 | -0.040 | -0.030 | 133.387 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 95 | PRO | 0 | 0.032 | 0.003 | 135.223 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 96 | GLN | 0 | -0.013 | 0.009 | 136.508 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 97 | LYS | 1 | 0.835 | 0.927 | 135.412 | 2.406 | 2.406 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 98 | PRO | 0 | 0.024 | 0.015 | 140.593 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 99 | GLU | -1 | -0.812 | -0.910 | 138.136 | -2.373 | -2.373 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 100 | TRP | 0 | -0.012 | -0.008 | 136.229 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 101 | PRO | 0 | 0.011 | -0.013 | 140.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 102 | GLU | -1 | -0.962 | -0.966 | 142.335 | -2.252 | -2.252 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 103 | VAL | 0 | -0.022 | -0.007 | 136.525 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 104 | VAL | 0 | 0.025 | 0.011 | 139.553 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 105 | ARG | 1 | 0.863 | 0.930 | 140.908 | 2.224 | 2.224 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 106 | LYS | 1 | 0.785 | 0.880 | 138.548 | 2.355 | 2.355 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 107 | LEU | 0 | -0.038 | -0.027 | 135.076 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 108 | ALA | 0 | 0.035 | 0.011 | 138.686 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 109 | LEU | 0 | 0.002 | 0.005 | 141.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 110 | GLU | -1 | -0.732 | -0.852 | 136.051 | -2.407 | -2.407 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 111 | ALA | 0 | -0.053 | -0.026 | 138.763 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 112 | LEU | 0 | -0.072 | -0.045 | 139.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 113 | GLU | -1 | -0.862 | -0.905 | 140.402 | -2.319 | -2.319 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 114 | ALA | 0 | -0.032 | -0.007 | 136.912 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 115 | LEU | 0 | -0.017 | -0.026 | 134.496 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 116 | PRO | 0 | -0.048 | -0.013 | 138.057 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 117 | GLY | 0 | 0.031 | 0.035 | 140.836 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 118 | ALA | 0 | 0.024 | 0.005 | 144.068 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 119 | LYS | 1 | 0.877 | 0.943 | 145.900 | 2.211 | 2.211 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 120 | ALA | 0 | -0.027 | -0.012 | 145.707 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 121 | LEU | 0 | -0.027 | 0.006 | 141.567 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 122 | VAL | 0 | -0.015 | -0.008 | 140.330 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 123 | ALA | 0 | 0.058 | 0.025 | 140.475 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 124 | ASN | 0 | -0.013 | -0.016 | 138.709 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 125 | PRO | 0 | 0.012 | 0.007 | 141.476 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 126 | GLU | -1 | -0.908 | -0.971 | 142.688 | -2.244 | -2.244 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 127 | ASP | -1 | -0.834 | -0.928 | 140.786 | -2.330 | -2.330 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 128 | LEU | 0 | -0.032 | 0.001 | 144.150 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 129 | PRO | 0 | -0.033 | -0.028 | 147.266 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 130 | HIS | 0 | -0.038 | -0.016 | 144.441 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 131 | LEU | 0 | 0.006 | 0.006 | 143.664 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 132 | GLU | -1 | -0.751 | -0.854 | 147.517 | -2.153 | -2.153 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 133 | ALA | 0 | -0.044 | -0.018 | 150.101 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 134 | MET | 0 | 0.028 | -0.005 | 148.248 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 135 | ALA | 0 | -0.030 | 0.005 | 150.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 136 | ARG | 1 | 0.837 | 0.893 | 151.535 | 2.130 | 2.130 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 137 | GLU | -1 | -0.878 | -0.911 | 152.435 | -2.095 | -2.095 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 138 | ARG | 1 | 0.808 | 0.873 | 152.695 | 2.085 | 2.085 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 139 | GLY | 0 | 0.048 | 0.062 | 149.630 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 140 | VAL | 0 | -0.073 | -0.052 | 150.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 141 | GLU | -1 | -0.796 | -0.912 | 144.600 | -2.281 | -2.281 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 142 | LEU | 0 | -0.039 | -0.031 | 143.848 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 143 | GLN | 0 | -0.023 | -0.017 | 146.330 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 144 | ALA | 0 | 0.032 | 0.013 | 145.420 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 145 | GLU | -1 | -0.829 | -0.915 | 138.871 | -2.367 | -2.367 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 146 | PRO | 0 | -0.050 | -0.026 | 138.634 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 147 | ALA | 0 | -0.014 | -0.005 | 135.421 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 148 | LEU | 0 | -0.019 | 0.001 | 135.075 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 149 | ARG | 1 | 0.848 | 0.923 | 130.685 | 2.468 | 2.468 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 150 | LEU | 0 | -0.005 | -0.006 | 132.241 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 151 | GLY | 0 | -0.010 | -0.017 | 134.332 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 152 | VAL | 0 | 0.011 | 0.028 | 136.105 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 153 | ARG | 1 | 0.840 | 0.917 | 135.455 | 2.395 | 2.395 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 154 | ALA | 0 | 0.034 | 0.010 | 138.527 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 155 | VAL | 0 | -0.037 | -0.020 | 139.855 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | E | 156 | GLY | 0 | 0.051 | 0.020 | 141.859 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | E | 157 | ALA | 0 | -0.028 | -0.021 | 143.295 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | E | 158 | GLU | -1 | -0.858 | -0.933 | 144.187 | -2.245 | -2.245 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | E | 159 | GLY | 0 | -0.056 | -0.021 | 142.099 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | E | 160 | LYS | 1 | 0.953 | 0.979 | 139.374 | 2.326 | 2.326 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | E | 161 | THR | 0 | -0.018 | -0.013 | 138.131 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | E | 162 | GLN | 0 | -0.046 | -0.029 | 134.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | E | 163 | VAL | 0 | 0.046 | 0.036 | 134.905 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | E | 164 | GLU | -1 | -0.862 | -0.933 | 133.014 | -2.445 | -2.445 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | E | 165 | ASN | 0 | -0.082 | -0.025 | 133.514 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | E | 166 | SER | 0 | 0.079 | 0.027 | 131.872 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | E | 167 | LEU | 0 | 0.040 | 0.021 | 131.037 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | E | 168 | LEU | 0 | 0.040 | 0.017 | 126.638 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | E | 169 | ALA | 0 | 0.038 | 0.025 | 126.547 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | E | 170 | ARG | 1 | 0.804 | 0.890 | 126.964 | 2.453 | 2.453 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | E | 171 | MET | 0 | -0.009 | 0.022 | 123.936 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | E | 172 | ASP | -1 | -0.751 | -0.868 | 122.126 | -2.711 | -2.711 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | E | 173 | ARG | 1 | 0.833 | 0.904 | 121.497 | 2.547 | 2.547 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | E | 174 | ALA | 0 | 0.006 | 0.008 | 122.734 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | E | 175 | TRP | 0 | -0.025 | -0.026 | 115.744 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | E | 176 | ASP | -1 | -0.901 | -0.943 | 115.906 | -2.833 | -2.833 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | E | 177 | ALA | 0 | 0.032 | 0.022 | 117.046 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | E | 178 | MET | 0 | -0.028 | -0.010 | 118.533 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | E | 179 | SER | 0 | 0.016 | 0.009 | 114.031 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | E | 180 | SER | 0 | -0.012 | -0.015 | 112.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | E | 181 | LYS | 1 | 0.893 | 0.940 | 113.903 | 2.760 | 2.760 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | E | 182 | VAL | 0 | 0.043 | 0.025 | 115.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | E | 183 | ALA | 0 | 0.027 | 0.008 | 111.302 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | E | 184 | GLN | 0 | -0.011 | -0.016 | 112.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | E | 185 | ALA | 0 | -0.028 | -0.012 | 113.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | E | 186 | LEU | 0 | -0.028 | 0.006 | 113.427 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | E | 187 | TRP | 0 | -0.041 | -0.022 | 108.931 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | E | 188 | GLY | 0 | -0.039 | 0.001 | 109.730 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |