![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N94ZQ
Calculation Name: 4LK5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4LK5
Chain ID: A
UniProt ID: Q73WM1
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 | 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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2663667.273989 |
---|---|
FMO2-HF: Nuclear repulsion | 2578122.804189 |
FMO2-HF: Total energy | -85544.4698 |
FMO2-MP2: Total energy | -85795.562821 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030320/ligand_interaction/ligand_F030320.png)
Ligand Interaction
![ligand interaction](./Kdata/F030320/ligand_interaction/ligand_interaction_F030320.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:9:LEU)
Summations of interaction energy for
fragment #1(A:9:LEU)
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. |
-11.084 | -2.96 | 2.392 | -2.998 | -7.515 | -0.015 |
Interaction energy analysis for fragmet #1(A:9:LEU)
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 | 11 | PRO | 0 | 0.002 | 0.010 | 3.175 | -2.631 | -0.457 | 0.075 | -1.045 | -1.204 | -0.002 |
4 | A | 12 | VAL | 0 | 0.029 | -0.002 | 5.364 | 0.415 | 0.503 | -0.001 | -0.004 | -0.082 | 0.000 |
5 | A | 13 | ALA | 0 | -0.016 | -0.004 | 7.693 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | GLY | 0 | -0.001 | -0.012 | 11.281 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | LEU | 0 | -0.035 | -0.025 | 6.307 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ASP | -1 | -0.857 | -0.898 | 8.347 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | VAL | 0 | -0.004 | -0.010 | 2.767 | -0.487 | 0.032 | 0.311 | -0.131 | -0.698 | 0.001 |
10 | A | 18 | THR | 0 | -0.046 | -0.022 | 5.344 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | LEU | 0 | 0.016 | 0.012 | 6.715 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | SER | 0 | 0.004 | -0.001 | 8.226 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ASP | -1 | -0.928 | -0.957 | 12.007 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.021 | 0.008 | 12.599 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | VAL | 0 | -0.035 | -0.018 | 12.295 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | 0.030 | 0.009 | 3.001 | -0.583 | -0.087 | 0.097 | -0.095 | -0.498 | 0.001 |
17 | A | 25 | SER | 0 | 0.000 | -0.007 | 7.995 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | 0.018 | 0.006 | 5.658 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | THR | 0 | -0.008 | -0.008 | 8.156 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ILE | 0 | 0.001 | 0.013 | 10.447 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ASN | 0 | -0.074 | -0.066 | 12.325 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ARG | 1 | 0.898 | 0.939 | 14.588 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PRO | 0 | 0.027 | 0.011 | 17.213 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | ASP | -1 | -0.907 | -0.951 | 20.036 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.126 | -0.056 | 19.829 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | LEU | 0 | -0.024 | -0.027 | 21.716 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASN | 0 | 0.019 | 0.001 | 16.634 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | SER | 0 | 0.034 | 0.054 | 17.492 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | LEU | 0 | 0.015 | 0.002 | 13.516 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | THR | 0 | 0.049 | 0.020 | 14.861 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | VAL | 0 | 0.078 | 0.032 | 13.543 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | PRO | 0 | 0.032 | 0.010 | 11.162 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | VAL | 0 | 0.011 | 0.012 | 9.430 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ILE | 0 | -0.040 | -0.024 | 9.263 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | -0.007 | -0.033 | 7.533 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | GLY | 0 | 0.026 | 0.025 | 5.073 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ILE | 0 | -0.034 | -0.024 | 4.647 | -0.569 | -0.478 | -0.001 | -0.004 | -0.086 | 0.000 |
38 | A | 46 | ALA | 0 | 0.008 | 0.004 | 6.550 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ASP | -1 | -0.834 | -0.906 | 2.669 | -0.823 | -0.395 | 0.307 | -0.172 | -0.563 | -0.001 |
40 | A | 48 | ALA | 0 | -0.035 | -0.009 | 2.641 | -1.450 | -0.174 | 0.618 | -0.585 | -1.309 | 0.000 |
41 | A | 49 | MET | 0 | -0.024 | -0.009 | 3.435 | 0.340 | 0.252 | 0.013 | 0.298 | -0.223 | 0.000 |
42 | A | 50 | GLU | -1 | -0.840 | -0.898 | 6.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | TYR | 0 | -0.093 | -0.064 | 2.589 | -3.741 | -0.680 | 0.974 | -1.250 | -2.785 | -0.014 |
44 | A | 52 | ALA | 0 | 0.017 | 0.006 | 4.693 | 0.094 | 0.173 | -0.001 | -0.010 | -0.067 | 0.000 |
45 | A | 53 | ALA | 0 | -0.034 | -0.021 | 6.435 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | THR | 0 | -0.139 | -0.077 | 7.083 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ASP | -1 | -0.780 | -0.860 | 6.900 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | PRO | 0 | -0.043 | -0.018 | 9.002 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLU | -1 | -0.926 | -0.972 | 10.095 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | -0.093 | -0.044 | 7.647 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LYS | 1 | 0.865 | 0.932 | 10.873 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | VAL | 0 | -0.021 | -0.005 | 13.063 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | VAL | 0 | 0.020 | 0.015 | 9.250 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ARG | 1 | 0.890 | 0.945 | 10.915 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | 0.014 | 0.011 | 10.021 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | GLY | 0 | 0.040 | 0.002 | 12.112 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLY | 0 | 0.010 | 0.019 | 13.458 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | 0.010 | 0.026 | 15.914 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLY | 0 | 0.013 | 0.008 | 17.519 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ARG | 1 | 0.952 | 0.962 | 21.170 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLY | 0 | 0.052 | 0.019 | 21.651 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | PHE | 0 | -0.033 | 0.030 | 15.624 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | SER | 0 | 0.024 | -0.021 | 16.881 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | SER | 0 | -0.015 | -0.010 | 18.956 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLY | 0 | 0.009 | 0.026 | 19.668 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ALA | 0 | 0.003 | -0.003 | 18.546 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | -0.027 | -0.037 | 19.059 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ILE | 0 | 0.011 | 0.010 | 20.848 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | -0.029 | 0.003 | 23.389 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | PRO | 0 | 0.007 | -0.017 | 20.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | PRO | 0 | -0.015 | -0.005 | 20.704 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | ASP | -1 | -0.780 | -0.871 | 21.446 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | GLU | -1 | -0.898 | -0.946 | 16.627 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | ILE | 0 | -0.001 | -0.007 | 16.421 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | ILE | 0 | 0.003 | 0.009 | 16.586 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | LEU | 0 | -0.024 | -0.007 | 16.514 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | GLU | -1 | -0.763 | -0.841 | 10.521 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | ILE | 0 | 0.010 | 0.007 | 12.673 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | ASN | 0 | -0.015 | -0.018 | 14.893 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | ARG | 1 | 0.710 | 0.821 | 6.798 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | LEU | 0 | -0.004 | -0.006 | 9.698 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | VAL | 0 | -0.016 | -0.014 | 11.687 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | ARG | 1 | 0.832 | 0.902 | 14.465 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | ALA | 0 | 0.009 | 0.015 | 9.804 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | ILE | 0 | 0.005 | -0.004 | 11.115 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | ALA | 0 | -0.021 | -0.019 | 13.123 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ALA | 0 | -0.014 | -0.013 | 13.905 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | LEU | 0 | -0.002 | 0.021 | 9.799 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | PRO | 0 | -0.036 | -0.015 | 12.210 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | HIS | 0 | -0.001 | -0.020 | 11.452 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | PRO | 0 | -0.016 | -0.014 | 14.966 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | VAL | 0 | 0.009 | 0.012 | 12.426 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | VAL | 0 | -0.018 | -0.009 | 14.584 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | ALA | 0 | 0.039 | 0.020 | 14.803 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | VAL | 0 | -0.050 | -0.031 | 16.320 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | VAL | 0 | -0.024 | -0.027 | 18.128 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | 0.068 | 0.024 | 19.665 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | GLY | 0 | 0.016 | -0.009 | 22.047 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | PRO | 0 | -0.064 | -0.029 | 24.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ALA | 0 | 0.021 | 0.019 | 21.173 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | ALA | 0 | -0.018 | -0.023 | 22.016 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | GLY | 0 | 0.007 | 0.002 | 21.844 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | VAL | 0 | 0.040 | 0.007 | 17.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | GLY | 0 | 0.025 | 0.025 | 17.811 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | VAL | 0 | -0.027 | -0.013 | 18.762 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | SER | 0 | 0.021 | -0.002 | 19.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | ILE | 0 | -0.009 | 0.002 | 13.567 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ALA | 0 | 0.010 | 0.003 | 16.547 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | LEU | 0 | -0.035 | -0.032 | 18.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | ALA | 0 | -0.010 | 0.015 | 16.449 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | CYS | 0 | -0.111 | -0.045 | 15.391 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | ASP | -1 | -0.743 | -0.849 | 17.253 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | VAL | 0 | -0.039 | -0.018 | 18.830 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | VAL | 0 | 0.008 | 0.001 | 19.161 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | LEU | 0 | 0.002 | 0.009 | 20.344 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | ALA | 0 | 0.019 | 0.003 | 21.903 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | SER | 0 | 0.035 | 0.026 | 24.586 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | GLU | -1 | -0.906 | -0.963 | 26.380 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | ASN | 0 | -0.054 | -0.033 | 26.473 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | ALA | 0 | -0.050 | 0.005 | 25.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | PHE | 0 | 0.004 | -0.010 | 26.543 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | PHE | 0 | 0.029 | 0.011 | 22.512 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | MET | 0 | -0.012 | -0.010 | 25.984 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | LEU | 0 | 0.031 | 0.018 | 25.364 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ALA | 0 | -0.014 | -0.032 | 26.431 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | PHE | 0 | 0.037 | 0.030 | 22.741 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | THR | 0 | 0.058 | 0.036 | 27.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | LYS | 1 | 0.893 | 0.956 | 31.040 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | ILE | 0 | -0.031 | -0.014 | 26.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | GLY | 0 | 0.055 | 0.021 | 30.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | LEU | 0 | -0.056 | -0.003 | 25.321 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | MET | 0 | -0.041 | -0.014 | 26.758 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | PRO | 0 | -0.050 | -0.046 | 25.506 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | ASP | -1 | -0.783 | -0.864 | 20.578 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLY | 0 | 0.021 | -0.012 | 18.650 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | GLY | 0 | 0.060 | 0.012 | 19.389 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | ALA | 0 | -0.041 | -0.008 | 21.923 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | SER | 0 | -0.078 | -0.081 | 24.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | ALA | 0 | -0.061 | -0.030 | 25.020 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | LEU | 0 | -0.003 | -0.004 | 20.016 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | VAL | 0 | 0.020 | 0.027 | 24.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | ALA | 0 | -0.037 | -0.030 | 26.876 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ALA | 0 | -0.032 | -0.009 | 26.343 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | ALA | 0 | 0.009 | 0.030 | 26.385 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | VAL | 0 | -0.018 | -0.011 | 28.480 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | GLY | 0 | 0.005 | 0.006 | 31.556 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ARG | 1 | 0.979 | 0.964 | 33.044 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | ILE | 0 | -0.023 | -0.015 | 34.771 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | ARG | 1 | 1.014 | 1.017 | 33.337 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | ALA | 0 | 0.066 | 0.048 | 30.667 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | MET | 0 | -0.055 | -0.041 | 31.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | GLN | 0 | -0.006 | 0.008 | 34.582 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | MET | 0 | 0.001 | -0.001 | 27.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | ALA | 0 | 0.000 | 0.003 | 30.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | LEU | 0 | -0.032 | -0.027 | 31.600 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | LEU | 0 | -0.067 | -0.025 | 34.976 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | PRO | 0 | 0.000 | 0.029 | 31.202 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | GLU | -1 | -0.933 | -0.981 | 32.146 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ARG | 1 | 0.827 | 0.912 | 30.608 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | LEU | 0 | 0.056 | 0.049 | 29.592 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | PRO | 0 | 0.016 | 0.002 | 29.751 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ALA | 0 | 0.083 | 0.026 | 28.193 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | ALA | 0 | -0.015 | -0.005 | 29.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | GLU | -1 | -0.861 | -0.935 | 32.841 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | ALA | 0 | 0.019 | 0.006 | 28.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LEU | 0 | -0.013 | -0.009 | 29.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | ALA | 0 | -0.033 | -0.011 | 30.645 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | TRP | 0 | -0.115 | -0.087 | 31.735 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | GLY | 0 | -0.009 | 0.008 | 30.581 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | LEU | 0 | -0.035 | -0.016 | 26.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | VAL | 0 | -0.015 | -0.007 | 24.438 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | THR | 0 | -0.009 | -0.001 | 23.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ALA | 0 | -0.011 | -0.018 | 25.693 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | -0.015 | 0.002 | 26.200 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | TYR | 0 | 0.000 | 0.004 | 24.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | PRO | 0 | 0.074 | 0.034 | 28.891 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | ALA | 0 | -0.039 | -0.024 | 28.191 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | ASP | -1 | -0.952 | -0.973 | 28.094 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | GLU | -1 | -0.911 | -0.960 | 29.175 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | PHE | 0 | -0.035 | -0.017 | 21.193 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLU | -1 | -0.877 | -0.957 | 21.535 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | ALA | 0 | -0.002 | 0.012 | 22.722 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | GLU | -1 | -0.815 | -0.894 | 24.801 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | VAL | 0 | -0.016 | -0.019 | 19.262 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | ASP | -1 | -0.860 | -0.917 | 19.426 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | LYS | 1 | 0.782 | 0.871 | 21.500 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | VAL | 0 | -0.054 | -0.017 | 20.979 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | ILE | 0 | 0.030 | 0.009 | 16.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | ALA | 0 | 0.031 | 0.025 | 19.345 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | ARG | 1 | 0.931 | 0.970 | 21.354 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | LEU | 0 | -0.035 | -0.032 | 18.497 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | LEU | 0 | -0.011 | 0.009 | 16.279 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | SER | 0 | -0.066 | -0.026 | 19.244 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | GLY | 0 | -0.006 | 0.002 | 21.652 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | PRO | 0 | -0.034 | -0.022 | 21.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | ALA | 0 | 0.092 | 0.039 | 17.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | VAL | 0 | 0.019 | 0.006 | 19.242 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | ALA | 0 | -0.012 | -0.018 | 21.191 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | PHE | 0 | 0.009 | 0.018 | 19.837 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | ALA | 0 | 0.066 | 0.054 | 17.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | LYS | 1 | 0.919 | 0.941 | 19.224 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | THR | 0 | -0.047 | -0.028 | 22.442 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | LYS | 1 | 0.807 | 0.917 | 15.954 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | LEU | 0 | -0.003 | -0.008 | 17.378 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | ALA | 0 | -0.039 | -0.010 | 21.074 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ILE | 0 | 0.036 | 0.012 | 24.172 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ASN | 0 | 0.018 | 0.028 | 19.139 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | ALA | 0 | -0.030 | -0.008 | 23.235 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | ALA | 0 | -0.056 | -0.026 | 25.125 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | THR | 0 | -0.060 | -0.054 | 25.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | LEU | 0 | 0.007 | 0.008 | 21.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | THR | 0 | -0.003 | 0.003 | 24.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLU | -1 | -0.825 | -0.912 | 26.975 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | LEU | 0 | -0.012 | 0.011 | 18.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | ASP | -1 | -0.750 | -0.870 | 20.630 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | PRO | 0 | -0.010 | -0.006 | 22.899 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ALA | 0 | -0.017 | -0.008 | 24.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | LEU | 0 | -0.008 | 0.002 | 18.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | GLN | 0 | -0.067 | -0.034 | 22.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | ARG | 1 | 0.857 | 0.909 | 24.550 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | GLU | -1 | -0.746 | -0.827 | 22.709 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | PHE | 0 | -0.032 | -0.008 | 21.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | ASP | -1 | -0.908 | -0.959 | 23.801 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLY | 0 | -0.018 | -0.027 | 27.448 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | GLN | 0 | 0.056 | -0.012 | 23.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | SER | 0 | -0.045 | -0.033 | 25.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | VAL | 0 | -0.025 | -0.021 | 26.490 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | LEU | 0 | -0.006 | 0.015 | 28.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | LEU | 0 | 0.014 | 0.004 | 23.427 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LYS | 1 | 0.729 | 0.886 | 26.614 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | SER | 0 | -0.010 | -0.025 | 30.118 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | PRO | 0 | -0.018 | -0.022 | 32.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | ASP | -1 | -0.890 | -0.943 | 34.790 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | PHE | 0 | 0.008 | 0.009 | 26.233 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | VAL | 0 | -0.021 | -0.005 | 31.342 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | GLU | -1 | -0.927 | -0.970 | 32.909 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | GLY | 0 | -0.044 | -0.019 | 32.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | ALA | 0 | -0.039 | -0.030 | 29.195 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | THR | 0 | -0.079 | -0.021 | 30.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | ALA | 0 | -0.059 | -0.020 | 33.134 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |