![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6N28Z
Calculation Name: 5JKJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5JKJ
Chain ID: A
UniProt ID: A0A1B1
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 370 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6002832.113196 |
---|---|
FMO2-HF: Nuclear repulsion | 5861419.167128 |
FMO2-HF: Total energy | -141412.946068 |
FMO2-MP2: Total energy | -141828.097572 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029612/ligand_interaction/ligand_F029612.png)
Ligand Interaction
![ligand interaction](./Kdata/F029612/ligand_interaction/ligand_interaction_F029612.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:25:MET)
Summations of interaction energy for
fragment #1(A:25: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. |
-6.6 | 0.857 | 6.309 | -4.217 | -9.55 | -0.027 |
Interaction energy analysis for fragmet #1(A:25: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 | A | 27 | GLU | -1 | -0.919 | -0.957 | 3.335 | -3.178 | -0.451 | 0.038 | -1.303 | -1.462 | 0.003 |
4 | A | 28 | LYS | 1 | 0.722 | 0.857 | 5.651 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 29 | ARG | 1 | 0.946 | 0.985 | 8.471 | 1.758 | 1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 30 | VAL | 0 | 0.029 | -0.001 | 11.815 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 31 | PHE | 0 | -0.023 | -0.005 | 15.449 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 32 | GLU | -1 | -0.910 | -0.967 | 18.633 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 33 | MET | 0 | -0.030 | 0.004 | 22.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 34 | PRO | 0 | 0.001 | 0.003 | 25.491 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 35 | HIS | 0 | 0.005 | -0.020 | 28.389 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 36 | PHE | 0 | 0.011 | 0.016 | 28.095 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 37 | THR | 0 | -0.001 | -0.010 | 30.491 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 38 | THR | 0 | -0.024 | -0.013 | 31.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 39 | PHE | 0 | 0.024 | 0.001 | 32.968 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 40 | GLY | 0 | -0.031 | -0.012 | 34.920 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 41 | GLY | 0 | -0.022 | -0.005 | 36.708 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 42 | LYS | 1 | 0.904 | 0.949 | 35.564 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 43 | GLN | 0 | 0.051 | 0.036 | 34.207 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 44 | ILE | 0 | -0.010 | -0.001 | 28.395 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 45 | LYS | 1 | 0.852 | 0.907 | 30.517 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 46 | ASN | 0 | -0.047 | -0.031 | 25.611 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 47 | VAL | 0 | 0.020 | 0.022 | 23.403 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 48 | LYS | 1 | 0.963 | 0.979 | 19.071 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 49 | VAL | 0 | -0.016 | 0.000 | 18.516 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 50 | GLY | 0 | 0.039 | 0.013 | 14.500 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 51 | TRP | 0 | -0.002 | -0.018 | 13.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 52 | GLU | -1 | -0.699 | -0.777 | 8.545 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 53 | ALA | 0 | 0.022 | -0.009 | 9.328 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 54 | TYR | 0 | -0.013 | -0.026 | 6.648 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 55 | GLY | 0 | 0.081 | 0.051 | 8.066 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 56 | THR | 0 | -0.014 | -0.010 | 10.099 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 57 | LEU | 0 | -0.039 | 0.001 | 12.637 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 58 | ASN | 0 | 0.025 | 0.011 | 15.919 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 59 | ASP | -1 | -0.835 | -0.928 | 18.755 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 60 | ALA | 0 | -0.094 | -0.049 | 21.753 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 61 | LYS | 1 | 0.911 | 0.958 | 20.299 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 62 | SER | 0 | -0.007 | 0.000 | 21.460 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 63 | ASN | 0 | -0.039 | -0.025 | 16.215 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 64 | VAL | 0 | 0.033 | 0.020 | 17.606 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 65 | ILE | 0 | 0.001 | -0.002 | 16.819 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 66 | LEU | 0 | -0.028 | -0.002 | 16.666 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 67 | ILE | 0 | -0.008 | -0.011 | 14.742 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 68 | THR | 0 | -0.004 | -0.012 | 17.615 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 69 | HIS | 0 | 0.049 | 0.033 | 17.401 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 70 | TYR | 0 | 0.014 | -0.002 | 16.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 71 | PHE | 0 | 0.046 | 0.011 | 21.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 72 | SER | 0 | 0.000 | -0.012 | 21.054 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 73 | GLY | 0 | -0.017 | 0.012 | 18.067 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 74 | SER | 0 | 0.019 | 0.003 | 13.705 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 75 | SER | 0 | 0.018 | 0.001 | 11.480 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 76 | HIS | 1 | 0.812 | 0.915 | 6.382 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 77 | ALA | 0 | 0.024 | 0.003 | 11.177 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 78 | ALA | 0 | -0.014 | -0.002 | 8.807 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 79 | GLY | 0 | 0.041 | 0.012 | 4.938 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 80 | LYS | 1 | 0.846 | 0.927 | 2.697 | -4.258 | -2.982 | 0.910 | -0.443 | -1.743 | 0.002 |
57 | A | 81 | TYR | 0 | -0.081 | -0.079 | 2.856 | -1.854 | 0.089 | 2.478 | -1.756 | -2.666 | -0.020 |
58 | A | 82 | ASP | -1 | -0.835 | -0.918 | 3.255 | -1.702 | 0.230 | 0.819 | -1.033 | -1.718 | -0.009 |
59 | A | 83 | GLU | -1 | -0.930 | -0.958 | 3.086 | 3.716 | 3.786 | 2.026 | -0.208 | -1.888 | -0.003 |
60 | A | 84 | ASN | 0 | -0.076 | -0.049 | 3.986 | -1.185 | -1.676 | 0.038 | 0.526 | -0.073 | 0.000 |
61 | A | 85 | ASP | -1 | -0.839 | -0.922 | 6.089 | 2.010 | 2.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 86 | PRO | 0 | -0.056 | -0.040 | 7.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 87 | ALA | 0 | -0.033 | -0.023 | 9.774 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 88 | PRO | 0 | -0.032 | -0.009 | 6.725 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 89 | GLY | 0 | 0.008 | 0.010 | 7.951 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 90 | TYR | 0 | -0.008 | -0.013 | 10.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 91 | TRP | 0 | -0.018 | -0.036 | 12.896 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 92 | ASP | -1 | -0.797 | -0.898 | 7.892 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 93 | SER | 0 | -0.040 | -0.015 | 10.899 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 94 | ILE | 0 | -0.024 | -0.021 | 13.763 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 95 | ILE | 0 | -0.006 | 0.012 | 10.515 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 96 | GLY | 0 | 0.015 | -0.002 | 9.590 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 97 | PRO | 0 | 0.021 | 0.016 | 8.573 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 98 | GLY | 0 | 0.051 | 0.039 | 11.608 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 99 | LYS | 1 | 0.789 | 0.900 | 9.989 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 100 | ALA | 0 | -0.027 | -0.023 | 15.498 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 101 | ILE | 0 | -0.006 | -0.008 | 15.245 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 102 | ASP | -1 | -0.762 | -0.878 | 14.112 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 103 | THR | 0 | -0.020 | -0.028 | 9.782 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 104 | ASP | -1 | -0.919 | -0.951 | 11.704 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 105 | ARG | 1 | 0.761 | 0.871 | 13.335 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 106 | PHE | 0 | -0.053 | -0.040 | 15.034 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 107 | TYR | 0 | 0.002 | 0.001 | 12.119 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 108 | VAL | 0 | 0.004 | -0.001 | 11.949 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 109 | ILE | 0 | -0.005 | 0.009 | 12.031 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 110 | SER | 0 | -0.032 | -0.026 | 13.546 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 111 | VAL | 0 | 0.007 | -0.018 | 14.354 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 112 | ASP | -1 | -0.766 | -0.863 | 15.245 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 113 | THR | 0 | -0.031 | -0.020 | 17.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 114 | LEU | 0 | 0.026 | 0.014 | 21.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 115 | ALA | 0 | -0.012 | -0.016 | 23.786 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 116 | ASN | 0 | -0.016 | -0.001 | 18.487 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 117 | LEU | 0 | 0.068 | 0.033 | 21.783 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 118 | ASN | 0 | -0.075 | -0.044 | 18.028 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 119 | ALA | 0 | 0.010 | 0.005 | 18.767 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 120 | TYR | 0 | -0.016 | -0.017 | 20.226 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 121 | ASP | -1 | -0.855 | -0.933 | 13.891 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 122 | PRO | 0 | -0.031 | -0.012 | 13.068 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 123 | HIS | 1 | 0.901 | 0.946 | 8.201 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 124 | VAL | 0 | -0.038 | -0.006 | 11.973 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 125 | ILE | 0 | -0.014 | 0.008 | 14.006 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 126 | THR | 0 | -0.009 | -0.024 | 16.885 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 127 | THR | 0 | 0.001 | -0.003 | 20.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 128 | GLY | 0 | 0.033 | 0.003 | 23.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 129 | PRO | 0 | -0.009 | 0.014 | 26.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 130 | THR | 0 | -0.006 | 0.003 | 24.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 131 | SER | 0 | -0.019 | 0.002 | 24.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 132 | ILE | 0 | -0.010 | -0.003 | 26.662 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 133 | ASN | 0 | 0.047 | 0.026 | 29.025 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 134 | PRO | 0 | -0.005 | -0.014 | 29.822 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 135 | ASP | -1 | -0.837 | -0.895 | 32.223 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 136 | THR | 0 | -0.039 | -0.027 | 34.889 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 137 | GLY | 0 | -0.003 | 0.007 | 32.843 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 138 | LYS | 1 | 0.910 | 0.947 | 32.830 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 139 | PRO | 0 | 0.013 | -0.006 | 30.012 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 140 | TYR | 0 | -0.003 | 0.016 | 28.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 141 | GLY | 0 | 0.049 | 0.031 | 31.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 142 | LEU | 0 | -0.025 | -0.043 | 32.852 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 143 | ASP | -1 | -0.919 | -0.934 | 35.280 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 144 | PHE | 0 | -0.097 | -0.032 | 27.731 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 145 | PRO | 0 | 0.011 | 0.005 | 31.883 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 146 | VAL | 0 | 0.002 | 0.002 | 32.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 147 | VAL | 0 | -0.004 | 0.010 | 28.112 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 148 | THR | 0 | -0.028 | -0.031 | 30.630 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 149 | ILE | 0 | 0.039 | 0.018 | 27.375 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 150 | ARG | 1 | 0.829 | 0.908 | 27.903 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 151 | ASP | -1 | -0.765 | -0.883 | 28.605 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 152 | PHE | 0 | 0.011 | -0.011 | 23.793 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 153 | VAL | 0 | 0.031 | 0.026 | 24.120 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 154 | ASN | 0 | 0.044 | 0.038 | 25.573 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 155 | VAL | 0 | -0.004 | 0.004 | 21.767 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 156 | GLN | 0 | 0.014 | 0.006 | 20.467 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 157 | LYS | 1 | 0.850 | 0.925 | 22.274 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 158 | ALA | 0 | 0.028 | 0.024 | 24.655 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 159 | LEU | 0 | -0.018 | 0.004 | 16.703 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 160 | LEU | 0 | 0.018 | 0.006 | 19.387 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 161 | GLU | -1 | -0.825 | -0.915 | 21.748 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 162 | SER | 0 | -0.123 | -0.062 | 21.099 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 163 | LEU | 0 | -0.028 | -0.015 | 16.947 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 164 | GLY | 0 | -0.031 | -0.017 | 20.758 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 165 | ILE | 0 | -0.050 | -0.022 | 18.362 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 166 | SER | 0 | -0.013 | -0.010 | 22.999 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 167 | LYS | 1 | 0.857 | 0.934 | 24.611 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 168 | LEU | 0 | -0.013 | -0.004 | 21.040 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 169 | TYR | 0 | -0.027 | -0.021 | 21.080 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 170 | ALA | 0 | -0.010 | -0.027 | 21.199 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 171 | VAL | 0 | -0.017 | 0.021 | 21.338 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 172 | ILE | 0 | 0.015 | -0.002 | 19.024 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 173 | GLY | 0 | 0.061 | 0.036 | 20.098 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 174 | PRO | 0 | -0.024 | 0.003 | 19.825 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 175 | SER | 0 | 0.022 | -0.025 | 22.831 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 176 | MET | 0 | 0.011 | 0.015 | 23.424 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 177 | GLY | 0 | 0.021 | 0.015 | 22.220 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 178 | SER | 0 | -0.056 | -0.020 | 23.122 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 179 | MET | 0 | 0.004 | 0.013 | 25.780 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 180 | GLN | 0 | 0.010 | -0.015 | 22.506 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 181 | ALA | 0 | -0.004 | 0.011 | 24.013 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 182 | ILE | 0 | 0.031 | -0.002 | 25.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 183 | ASP | -1 | -0.744 | -0.853 | 29.156 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 184 | TRP | 0 | -0.012 | -0.010 | 23.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 185 | ALA | 0 | -0.021 | -0.011 | 28.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 186 | SER | 0 | -0.032 | -0.019 | 30.409 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 187 | ALA | 0 | 0.004 | 0.004 | 31.780 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 188 | TYR | 0 | -0.080 | -0.072 | 29.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 189 | PRO | 0 | 0.049 | 0.031 | 30.827 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 190 | GLY | 0 | -0.081 | -0.050 | 31.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 191 | TRP | 0 | 0.048 | 0.016 | 24.110 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 192 | VAL | 0 | -0.021 | 0.004 | 26.239 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 193 | GLU | -1 | -0.843 | -0.926 | 26.176 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 194 | ARG | 1 | 0.830 | 0.916 | 24.535 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 195 | MET | 0 | -0.029 | 0.006 | 25.609 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 196 | ILE | 0 | -0.009 | -0.001 | 22.305 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 197 | SER | 0 | 0.025 | 0.005 | 24.437 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 198 | VAL | 0 | 0.025 | 0.005 | 22.428 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 199 | ILE | 0 | -0.049 | -0.014 | 23.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 200 | GLY | 0 | 0.077 | 0.027 | 27.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 201 | ALA | 0 | -0.022 | -0.015 | 28.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 202 | GLY | 0 | 0.032 | 0.025 | 31.256 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 203 | GLN | 0 | -0.029 | -0.033 | 33.859 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 204 | SER | 0 | 0.017 | 0.017 | 34.243 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 205 | ASP | -1 | -0.776 | -0.864 | 35.787 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 206 | ALA | 0 | 0.034 | 0.003 | 39.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 207 | TRP | 0 | -0.006 | 0.002 | 37.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 208 | THR | 0 | 0.016 | -0.008 | 34.041 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 209 | THR | 0 | 0.019 | 0.007 | 36.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 210 | ALA | 0 | 0.011 | 0.009 | 37.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 211 | ALA | 0 | -0.027 | -0.013 | 36.436 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 212 | LEU | 0 | 0.004 | -0.007 | 31.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 213 | GLU | -1 | -0.858 | -0.911 | 34.908 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 214 | HIS | 0 | -0.020 | -0.010 | 37.339 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 215 | TRP | 0 | -0.032 | -0.030 | 28.760 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 216 | ALA | 0 | 0.022 | 0.021 | 33.546 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 217 | THR | 0 | 0.016 | 0.006 | 35.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 218 | PRO | 0 | 0.002 | -0.009 | 35.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 219 | ILE | 0 | -0.022 | -0.005 | 31.213 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 220 | THR | 0 | -0.065 | -0.028 | 35.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 221 | LEU | 0 | -0.017 | -0.003 | 38.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 222 | ASP | -1 | -0.821 | -0.894 | 36.388 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 223 | LYS | 1 | 1.004 | 0.992 | 39.228 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 224 | ASN | 0 | -0.093 | -0.055 | 36.643 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 225 | TRP | 0 | 0.008 | 0.014 | 34.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 226 | ASN | 0 | -0.016 | -0.016 | 37.179 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 227 | ASN | 0 | -0.016 | -0.015 | 39.549 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 228 | GLY | 0 | 0.027 | 0.026 | 35.461 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 229 | ALA | 0 | -0.039 | -0.012 | 34.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 230 | TYR | 0 | -0.092 | -0.053 | 29.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 231 | SER | 0 | 0.028 | 0.003 | 32.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 232 | LYS | 1 | 0.948 | 0.976 | 23.509 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 233 | GLU | -1 | -0.902 | -0.962 | 27.970 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 234 | GLN | 0 | -0.081 | -0.040 | 31.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 235 | ALA | 0 | 0.055 | 0.040 | 30.602 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 236 | PRO | 0 | 0.013 | 0.014 | 32.316 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 237 | LEU | 0 | -0.002 | -0.006 | 29.427 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 238 | ASN | 0 | -0.034 | -0.031 | 32.144 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 239 | GLY | 0 | 0.053 | 0.032 | 34.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 240 | LEU | 0 | 0.011 | 0.010 | 27.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 241 | ALA | 0 | -0.012 | -0.012 | 30.226 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 242 | ALA | 0 | 0.019 | 0.002 | 31.285 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 243 | SER | 0 | 0.016 | -0.010 | 31.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 244 | LEU | 0 | 0.008 | -0.002 | 25.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 245 | MET | 0 | -0.075 | -0.012 | 29.154 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 246 | LEU | 0 | 0.006 | 0.019 | 31.506 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 247 | ILE | 0 | 0.016 | 0.012 | 27.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 248 | THR | 0 | -0.061 | -0.059 | 26.636 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 249 | GLN | 0 | 0.001 | -0.001 | 28.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 250 | ASN | 0 | -0.039 | -0.017 | 31.299 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 251 | ALA | 0 | 0.019 | 0.023 | 26.561 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 252 | LEU | 0 | -0.032 | 0.004 | 25.687 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 253 | THR | 0 | 0.019 | -0.019 | 29.328 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 254 | PRO | 0 | 0.026 | -0.003 | 32.394 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 255 | SER | 0 | 0.010 | 0.012 | 32.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 256 | PHE | 0 | 0.043 | 0.033 | 25.762 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 257 | PHE | 0 | 0.042 | 0.020 | 30.435 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 258 | ASN | 0 | 0.012 | 0.003 | 32.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 259 | GLN | 0 | -0.032 | -0.013 | 29.615 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 260 | THR | 0 | 0.007 | -0.008 | 29.489 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 261 | GLY | 0 | 0.002 | -0.009 | 31.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 262 | ASN | 0 | -0.029 | -0.014 | 33.746 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 263 | THR | 0 | -0.043 | -0.014 | 28.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 264 | LEU | 0 | -0.057 | -0.023 | 30.847 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 265 | GLY | 0 | -0.015 | 0.009 | 33.774 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 266 | TYR | 0 | -0.056 | -0.023 | 36.812 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 267 | LYS | 1 | 0.879 | 0.934 | 38.544 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 268 | ASN | 0 | 0.045 | 0.019 | 42.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 269 | VAL | 0 | 0.019 | 0.013 | 44.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 270 | GLU | -1 | -0.738 | -0.833 | 40.161 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 271 | SER | 0 | 0.028 | 0.001 | 44.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 272 | ALA | 0 | 0.013 | 0.011 | 42.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 273 | PRO | 0 | 0.008 | -0.006 | 42.914 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 274 | LEU | 0 | -0.039 | -0.007 | 45.444 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 275 | ASN | 0 | -0.037 | -0.025 | 48.467 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 276 | ASP | -1 | -0.868 | -0.935 | 46.713 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 277 | ILE | 0 | 0.001 | 0.006 | 46.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 278 | ARG | 1 | 0.917 | 0.948 | 44.585 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 279 | GLN | 0 | -0.029 | 0.010 | 41.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 280 | SER | 0 | -0.037 | -0.026 | 38.932 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 281 | HIS | 0 | 0.025 | 0.003 | 39.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 282 | SER | 0 | -0.011 | -0.044 | 36.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 283 | ILE | 0 | 0.021 | 0.004 | 32.975 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 284 | VAL | 0 | 0.005 | 0.007 | 34.011 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 285 | ASN | 0 | -0.006 | -0.014 | 34.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 286 | TRP | 0 | 0.061 | 0.037 | 26.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 287 | LEU | 0 | -0.011 | 0.000 | 29.801 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 288 | ARG | 1 | 0.917 | 0.950 | 30.181 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 289 | GLU | -1 | -0.936 | -0.965 | 27.362 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 290 | ARG | 1 | 0.962 | 0.986 | 23.316 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 291 | ALA | 0 | -0.019 | -0.009 | 25.461 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 292 | LYS | 1 | 0.957 | 0.964 | 26.570 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 293 | THR | 0 | -0.032 | -0.007 | 21.652 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 294 | ARG | 1 | 0.875 | 0.933 | 21.858 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 295 | ALA | 0 | 0.034 | -0.001 | 22.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 296 | LYS | 1 | 0.929 | 0.985 | 21.626 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 297 | SER | 0 | 0.014 | -0.002 | 18.646 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 298 | MET | 0 | -0.049 | 0.004 | 21.131 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 299 | ASP | -1 | -0.766 | -0.872 | 23.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 300 | ALA | 0 | -0.001 | -0.003 | 26.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 301 | ASN | 0 | 0.081 | 0.020 | 29.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 302 | HIS | 0 | -0.019 | -0.021 | 23.625 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 303 | LEU | 0 | 0.007 | 0.016 | 27.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 304 | LEU | 0 | -0.011 | -0.002 | 28.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 305 | TYR | 0 | -0.047 | -0.049 | 29.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 306 | LEU | 0 | -0.030 | -0.001 | 24.103 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 307 | VAL | 0 | 0.000 | 0.002 | 28.549 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 308 | ARG | 1 | 0.931 | 0.982 | 31.650 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 309 | ALA | 0 | 0.002 | -0.003 | 29.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 310 | CYS | 0 | -0.037 | -0.030 | 29.097 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 311 | GLN | 0 | -0.068 | -0.043 | 31.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 312 | LEU | 0 | -0.072 | -0.035 | 34.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 313 | PHE | 0 | -0.004 | 0.016 | 31.337 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 314 | VAL | 0 | 0.013 | 0.002 | 34.009 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 315 | ALA | 0 | 0.025 | 0.019 | 33.136 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 316 | GLY | 0 | 0.060 | 0.027 | 33.558 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 317 | HIS | 0 | -0.135 | -0.088 | 31.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 318 | GLN | 0 | -0.012 | 0.004 | 36.861 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 319 | GLY | 0 | 0.031 | 0.016 | 40.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 320 | ASN | 0 | -0.023 | -0.020 | 41.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 321 | LEU | 0 | 0.060 | 0.022 | 36.606 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 322 | GLU | -1 | -0.931 | -0.953 | 39.403 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 323 | GLN | 0 | 0.015 | -0.022 | 41.456 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 324 | GLY | 0 | 0.001 | 0.021 | 37.562 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 325 | LEU | 0 | -0.026 | -0.024 | 35.814 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 326 | ALA | 0 | 0.028 | 0.019 | 37.856 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 327 | SER | 0 | -0.069 | -0.032 | 36.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 328 | ILE | 0 | -0.047 | -0.020 | 32.797 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 329 | LYS | 1 | 0.930 | 0.957 | 34.099 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 330 | ALA | 0 | -0.030 | 0.012 | 29.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 331 | LYS | 1 | 0.921 | 0.990 | 27.991 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 332 | THR | 0 | -0.004 | -0.022 | 29.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 333 | LEU | 0 | -0.011 | 0.000 | 25.716 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 334 | PHE | 0 | -0.005 | -0.003 | 28.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 335 | ILE | 0 | 0.022 | -0.005 | 24.517 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 336 | PRO | 0 | 0.011 | 0.019 | 27.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 337 | ALA | 0 | 0.083 | 0.039 | 27.694 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 338 | GLN | 0 | -0.009 | -0.012 | 29.663 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 339 | THR | 0 | -0.078 | -0.056 | 30.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 340 | ASP | -1 | -0.756 | -0.860 | 29.450 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 341 | LEU | 0 | -0.003 | -0.015 | 31.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 342 | LEU | 0 | -0.060 | -0.010 | 28.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 343 | LEU | 0 | -0.042 | -0.019 | 28.857 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 344 | MET | 0 | -0.016 | 0.009 | 32.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 345 | PRO | 0 | 0.033 | 0.004 | 33.544 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 346 | TYR | 0 | -0.019 | -0.033 | 34.713 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 347 | LEU | 0 | 0.012 | 0.018 | 34.006 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 348 | SER | 0 | -0.021 | -0.016 | 31.696 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 349 | GLN | 0 | -0.024 | -0.020 | 33.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 350 | SER | 0 | -0.012 | 0.010 | 37.155 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 351 | ALA | 0 | 0.019 | 0.009 | 34.365 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 352 | HIS | 0 | -0.040 | -0.025 | 34.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 353 | GLN | 0 | 0.007 | 0.000 | 36.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 354 | GLY | 0 | 0.048 | 0.023 | 39.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 355 | LEU | 0 | -0.001 | 0.000 | 34.321 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 356 | THR | 0 | -0.040 | -0.020 | 38.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 357 | SER | 0 | -0.086 | -0.037 | 40.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 358 | MET | 0 | -0.044 | -0.010 | 40.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 359 | ASN | 0 | -0.043 | -0.019 | 41.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 360 | ASN | 0 | -0.005 | -0.007 | 34.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 361 | ASP | -1 | -0.937 | -0.958 | 34.044 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 362 | SER | 0 | 0.034 | 0.017 | 33.494 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 363 | THR | 0 | -0.010 | -0.010 | 31.367 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 364 | LEU | 0 | 0.001 | 0.008 | 31.994 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 365 | VAL | 0 | -0.009 | -0.006 | 28.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 366 | THR | 0 | -0.010 | -0.015 | 30.411 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 367 | LEU | 0 | 0.005 | 0.017 | 24.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 368 | ASN | 0 | 0.020 | -0.001 | 28.307 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 369 | GLY | 0 | 0.017 | 0.027 | 27.594 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 370 | LYS | 1 | 0.952 | 0.962 | 28.671 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 371 | LEU | 0 | 0.014 | 0.012 | 23.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 372 | GLY | 0 | 0.033 | 0.018 | 27.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 373 | HIS | 0 | -0.037 | -0.002 | 26.382 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 374 | ASP | -1 | -0.817 | -0.927 | 23.297 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 375 | GLU | -1 | -0.854 | -0.920 | 22.522 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 376 | GLY | 0 | 0.011 | -0.006 | 22.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 377 | VAL | 0 | -0.042 | -0.015 | 18.224 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 378 | THR | 0 | -0.042 | -0.034 | 17.917 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 379 | ASN | 0 | -0.035 | -0.020 | 18.714 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 380 | VAL | 0 | 0.048 | 0.034 | 17.980 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 381 | SER | 0 | 0.009 | -0.003 | 17.707 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 382 | ALA | 0 | -0.043 | -0.010 | 19.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 383 | GLN | 0 | -0.038 | -0.033 | 22.946 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 384 | ALA | 0 | 0.031 | 0.015 | 19.877 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 385 | GLN | 0 | 0.014 | 0.015 | 21.597 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 386 | ALA | 0 | 0.005 | 0.006 | 24.347 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 387 | ILE | 0 | 0.015 | -0.001 | 20.339 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 388 | ARG | 1 | 0.924 | 0.963 | 18.433 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 389 | GLN | 0 | 0.006 | 0.008 | 22.260 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 390 | PHE | 0 | -0.045 | -0.015 | 24.828 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 391 | LEU | 0 | -0.004 | -0.008 | 19.585 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 392 | GLU | -1 | -0.952 | -0.954 | 19.979 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 393 | ASN | 0 | -0.032 | -0.016 | 24.118 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 394 | ASP | -1 | -0.833 | -0.876 | 25.495 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |