![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 49M7N
Calculation Name: 1J5X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J5X
Chain ID: A
UniProt ID: Q9WZS0
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 | 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 | 329 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5381200.045007 |
---|---|
FMO2-HF: Nuclear repulsion | 5251564.707439 |
FMO2-HF: Total energy | -129635.337568 |
FMO2-MP2: Total energy | -130017.074293 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031727/ligand_interaction/ligand_F031727.png)
Ligand Interaction
![ligand interaction](./Kdata/F031727/ligand_interaction/ligand_interaction_F031727.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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-39.061 | -38.435 | 28.335 | -14.99 | -13.971 | -0.046 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | THR | 0 | 0.023 | -0.023 | 2.739 | -1.653 | 1.219 | 0.796 | -1.493 | -2.175 | 0.010 |
4 | A | 5 | LEU | 0 | 0.028 | 0.020 | 2.052 | -7.326 | -7.131 | 6.345 | -2.704 | -3.837 | 0.016 |
5 | A | 6 | LYS | 1 | 0.804 | 0.905 | 3.747 | -2.271 | -1.857 | 0.014 | -0.117 | -0.311 | 0.001 |
6 | A | 7 | GLU | -1 | -0.752 | -0.876 | 6.118 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ILE | 0 | 0.033 | 0.017 | 5.650 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | THR | 0 | -0.001 | -0.021 | 6.932 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.776 | -0.856 | 9.480 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLN | 0 | -0.053 | -0.030 | 11.321 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.806 | 0.907 | 13.274 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ASN | 0 | -0.038 | -0.029 | 10.744 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLU | -1 | -0.899 | -0.951 | 13.614 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LEU | 0 | 0.014 | 0.017 | 16.363 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.881 | 0.920 | 18.262 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | LYS | 1 | 0.990 | 1.001 | 18.117 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | PHE | 0 | 0.038 | 0.009 | 19.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | PHE | 0 | 0.049 | 0.007 | 21.306 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.812 | -0.900 | 23.964 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ASN | 0 | -0.089 | -0.048 | 24.052 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PHE | 0 | 0.024 | 0.020 | 24.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.048 | 0.028 | 24.231 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | -0.029 | -0.002 | 27.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ASN | 0 | -0.069 | -0.060 | 29.197 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LEU | 0 | 0.009 | 0.023 | 27.481 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.831 | -0.902 | 30.734 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.877 | 0.944 | 33.414 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | -0.030 | -0.037 | 32.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLU | -1 | -0.795 | -0.875 | 36.097 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ILE | 0 | 0.015 | 0.003 | 33.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.017 | 0.007 | 29.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | 0.015 | 0.009 | 33.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLU | -1 | -0.801 | -0.894 | 36.949 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ILE | 0 | 0.002 | 0.002 | 31.521 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLN | 0 | -0.042 | -0.020 | 35.958 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | LYS | 1 | 0.793 | 0.887 | 38.241 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASN | 0 | -0.065 | -0.034 | 38.627 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LEU | 0 | 0.016 | 0.025 | 36.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | THR | 0 | -0.025 | -0.027 | 39.157 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASP | -1 | -0.804 | -0.885 | 40.228 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLU | -1 | -0.766 | -0.869 | 38.139 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | VAL | 0 | -0.030 | 0.002 | 33.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | 0.001 | -0.001 | 33.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | PHE | 0 | 0.004 | -0.005 | 28.368 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | 0.001 | 0.007 | 28.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLY | 0 | 0.060 | 0.029 | 24.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | CYS | 0 | -0.063 | -0.030 | 22.565 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | 0.063 | 0.031 | 18.875 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | SER | 0 | 0.038 | -0.032 | 15.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.034 | -0.026 | 18.014 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | TYR | 0 | -0.043 | 0.003 | 20.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | 0.024 | -0.001 | 18.489 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | LEU | 0 | -0.043 | 0.009 | 19.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ALA | 0 | 0.011 | 0.012 | 21.912 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LEU | 0 | 0.013 | 0.003 | 25.240 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | THR | 0 | -0.039 | -0.034 | 23.108 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ILE | 0 | -0.045 | -0.022 | 25.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | SER | 0 | -0.018 | -0.004 | 27.202 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | TYR | 0 | 0.037 | 0.013 | 28.216 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | TYR | 0 | -0.031 | -0.042 | 28.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | PHE | 0 | 0.026 | -0.008 | 30.052 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLU | -1 | -0.873 | -0.920 | 33.095 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ARG | 1 | 0.769 | 0.850 | 31.769 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | -0.061 | -0.044 | 33.563 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | -0.005 | -0.003 | 34.843 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LYS | 1 | 0.822 | 0.936 | 37.963 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | 0.007 | 0.022 | 36.502 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ARG | 1 | 0.819 | 0.879 | 37.997 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.048 | -0.028 | 33.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LYS | 1 | 0.860 | 0.933 | 34.208 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ALA | 0 | 0.016 | 0.015 | 28.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.014 | -0.018 | 29.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | PRO | 0 | 0.045 | 0.022 | 26.826 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ALA | 0 | 0.028 | 0.005 | 26.790 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLY | 0 | 0.061 | 0.028 | 27.960 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLU | -1 | -0.916 | -0.965 | 29.790 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.019 | 0.006 | 31.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.028 | -0.011 | 31.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | -0.017 | -0.007 | 30.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | 0.004 | 0.012 | 35.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LYS | 1 | 0.811 | 0.885 | 35.670 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | 0.019 | 0.030 | 34.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | 0.000 | -0.002 | 37.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.816 | -0.895 | 39.418 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LEU | 0 | -0.108 | -0.053 | 37.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.803 | -0.869 | 41.361 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLU | -1 | -0.811 | -0.900 | 43.604 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.755 | 0.845 | 43.429 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | 0.005 | -0.001 | 40.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LEU | 0 | -0.010 | 0.018 | 34.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ALA | 0 | 0.002 | -0.010 | 33.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | PHE | 0 | 0.015 | 0.016 | 28.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.009 | -0.004 | 28.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.003 | -0.009 | 22.816 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | SER | 0 | 0.009 | -0.018 | 21.354 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.847 | 0.917 | 11.212 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | THR | 0 | 0.018 | -0.019 | 16.817 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.041 | 0.005 | 19.411 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASN | 0 | 0.005 | -0.013 | 22.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | THR | 0 | 0.033 | 0.040 | 21.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | 0.016 | 0.004 | 23.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.809 | -0.907 | 24.785 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | 0.023 | 0.005 | 24.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | -0.025 | -0.001 | 26.859 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LEU | 0 | 0.005 | 0.004 | 29.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | 0.003 | 0.001 | 30.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ASN | 0 | 0.011 | -0.001 | 30.788 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.831 | -0.890 | 32.648 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | VAL | 0 | -0.017 | -0.011 | 35.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | -0.003 | -0.010 | 33.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.840 | 0.917 | 35.498 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | LYS | 1 | 0.767 | 0.860 | 38.562 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ARG | 1 | 0.757 | 0.875 | 39.351 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ASN | 0 | -0.043 | -0.015 | 41.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | HIS | 1 | 0.790 | 0.879 | 37.487 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.848 | 0.936 | 36.863 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | -0.016 | -0.039 | 32.379 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ILE | 0 | 0.015 | 0.005 | 29.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | 0.012 | -0.007 | 28.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | -0.039 | -0.006 | 22.699 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | THR | 0 | 0.004 | -0.004 | 21.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | -0.010 | -0.011 | 15.637 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.888 | -0.927 | 17.513 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | GLU | -1 | -0.944 | -0.970 | 21.437 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.824 | -0.900 | 24.166 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | -0.081 | -0.043 | 23.189 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.862 | 0.875 | 25.204 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | LEU | 0 | -0.009 | 0.013 | 24.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | -0.019 | -0.004 | 26.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LYS | 1 | 0.780 | 0.868 | 28.232 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLU | -1 | -0.777 | -0.840 | 31.032 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.049 | -0.007 | 30.269 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ASP | -1 | -0.827 | -0.904 | 32.682 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LEU | 0 | -0.048 | -0.023 | 33.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PRO | 0 | -0.008 | 0.022 | 29.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.021 | -0.019 | 26.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | VAL | 0 | 0.020 | 0.011 | 23.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PHE | 0 | 0.009 | -0.001 | 20.859 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | PRO | 0 | -0.023 | -0.001 | 20.741 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | VAL | 0 | -0.041 | -0.035 | 15.318 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ARG | 1 | 0.986 | 0.998 | 14.076 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.687 | -0.803 | 10.637 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | GLU | -1 | -0.924 | -0.986 | 9.518 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ALA | 0 | -0.015 | 0.006 | 6.486 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ILE | 0 | -0.001 | 0.003 | 7.870 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | 0.025 | 0.022 | 7.852 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | MET | 0 | -0.049 | 0.001 | 9.756 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | -0.002 | -0.029 | 7.875 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | LYS | 1 | 0.812 | 0.905 | 11.258 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | SER | 0 | -0.041 | -0.058 | 13.302 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | PHE | 0 | 0.040 | 0.016 | 15.289 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | SER | 0 | 0.015 | -0.009 | 15.286 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | MET | 0 | -0.011 | -0.006 | 15.495 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ILE | 0 | 0.019 | 0.030 | 19.119 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | LEU | 0 | 0.025 | 0.012 | 20.739 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | LEU | 0 | -0.025 | -0.013 | 21.644 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | SER | 0 | -0.041 | -0.037 | 22.932 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | LEU | 0 | 0.015 | 0.006 | 25.160 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | MET | 0 | -0.042 | -0.002 | 25.509 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | PHE | 0 | 0.017 | 0.008 | 27.638 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | LEU | 0 | 0.000 | -0.003 | 29.332 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.018 | 0.009 | 30.908 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ASP | -1 | -0.711 | -0.834 | 31.882 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LYS | 1 | 0.792 | 0.888 | 33.291 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ILE | 0 | -0.005 | 0.002 | 34.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ALA | 0 | -0.033 | -0.011 | 36.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLY | 0 | -0.017 | 0.007 | 38.511 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.085 | -0.047 | 35.669 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | SER | 0 | -0.039 | -0.062 | 36.490 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | THR | 0 | 0.026 | -0.001 | 31.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLU | -1 | -0.899 | -0.907 | 31.092 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.866 | 0.892 | 30.502 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | PHE | 0 | -0.005 | 0.008 | 26.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | SER | 0 | 0.028 | 0.003 | 26.057 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.885 | -0.906 | 26.615 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.001 | 0.001 | 24.323 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | VAL | 0 | 0.005 | -0.001 | 21.666 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.026 | 0.004 | 21.741 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | TYR | 0 | -0.033 | -0.035 | 22.892 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | -0.034 | -0.025 | 18.195 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | PRO | 0 | -0.021 | -0.028 | 16.762 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLU | -1 | -0.875 | -0.931 | 17.106 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | 0.022 | 0.006 | 18.201 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | PHE | 0 | -0.005 | 0.017 | 9.199 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.776 | -0.876 | 14.398 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ILE | 0 | -0.028 | -0.019 | 15.740 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | SER | 0 | 0.032 | -0.018 | 15.086 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | TRP | 0 | -0.032 | -0.012 | 7.536 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LYS | 1 | 0.880 | 0.956 | 13.839 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | VAL | 0 | -0.013 | -0.016 | 16.725 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | 0.014 | 0.004 | 14.390 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | GLU | -1 | -0.873 | -0.927 | 14.066 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | LYS | 1 | 0.786 | 0.895 | 15.305 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ILE | 0 | 0.020 | 0.028 | 18.085 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | ASP | -1 | -0.818 | -0.911 | 18.171 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | -0.027 | -0.022 | 13.678 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | LYS | 1 | 0.873 | 0.937 | 14.898 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLU | -1 | -0.814 | -0.884 | 18.746 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | HIS | 0 | -0.059 | -0.008 | 19.710 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | ASP | -1 | -0.797 | -0.883 | 18.421 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HIS | 0 | -0.038 | 0.001 | 20.093 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | PHE | 0 | 0.018 | -0.011 | 14.919 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | 0.009 | 0.006 | 20.773 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | -0.016 | -0.006 | 17.030 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | LEU | 0 | -0.011 | 0.000 | 22.643 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | GLY | 0 | 0.087 | 0.044 | 25.903 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | MET | 0 | -0.011 | -0.004 | 27.041 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | SER | 0 | 0.033 | 0.012 | 28.894 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | GLU | -1 | -0.686 | -0.814 | 26.391 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | PHE | 0 | -0.033 | -0.024 | 24.519 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | PHE | 0 | -0.037 | 0.014 | 24.336 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | GLY | 0 | 0.064 | 0.036 | 24.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | VAL | 0 | 0.001 | -0.010 | 19.646 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | SER | 0 | -0.043 | -0.015 | 19.710 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | LEU | 0 | 0.020 | 0.007 | 20.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | GLU | -1 | -0.735 | -0.835 | 15.451 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | SER | 0 | -0.066 | -0.060 | 16.074 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | ALA | 0 | 0.020 | 0.002 | 15.923 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LEU | 0 | -0.015 | 0.004 | 15.296 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | LYS | 1 | 0.725 | 0.863 | 11.647 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | CYS | 0 | 0.013 | 0.021 | 11.514 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | ILE | 0 | -0.013 | 0.018 | 13.165 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | GLU | -1 | -0.852 | -0.944 | 11.055 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | MET | 0 | -0.078 | -0.027 | 7.446 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | SER | 0 | -0.035 | -0.022 | 8.530 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LEU | 0 | 0.021 | 0.015 | 11.163 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | THR | 0 | -0.019 | -0.001 | 14.206 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | PHE | 0 | 0.003 | 0.013 | 16.463 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | SER | 0 | 0.000 | -0.004 | 17.547 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.767 | -0.836 | 20.034 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | ALA | 0 | 0.006 | -0.012 | 22.413 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | TYR | 0 | -0.023 | -0.037 | 24.402 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | SER | 0 | 0.043 | 0.019 | 27.626 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | THR | 0 | 0.005 | -0.011 | 29.326 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LEU | 0 | 0.019 | -0.006 | 30.333 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | GLU | -1 | -0.848 | -0.931 | 32.273 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | TYR | 0 | -0.013 | -0.021 | 27.482 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ARG | 1 | 0.835 | 0.895 | 31.870 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | HIS | 0 | -0.043 | -0.008 | 35.349 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | GLY | 0 | 0.016 | 0.006 | 35.857 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | PRO | 0 | 0.002 | 0.003 | 30.144 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | LYS | 1 | 0.876 | 0.938 | 31.108 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | ALA | 0 | -0.036 | -0.016 | 32.353 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | LEU | 0 | -0.036 | -0.014 | 27.811 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | VAL | 0 | -0.087 | -0.026 | 29.005 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | LYS | 1 | 0.933 | 0.966 | 26.158 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | LYS | 1 | 0.881 | 0.923 | 26.653 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | GLY | 0 | 0.028 | 0.015 | 24.213 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | THR | 0 | -0.034 | -0.028 | 23.345 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | LEU | 0 | -0.053 | -0.021 | 18.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | VAL | 0 | -0.004 | -0.008 | 22.291 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | PHE | 0 | 0.011 | -0.001 | 16.951 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | MET | 0 | -0.032 | -0.017 | 22.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | GLN | 0 | 0.001 | -0.011 | 20.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | LYS | 1 | 0.751 | 0.852 | 25.075 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | VAL | 0 | -0.009 | -0.015 | 28.221 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | SER | 0 | -0.059 | -0.065 | 30.856 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | GLY | 0 | -0.005 | 0.008 | 33.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | MET | 0 | -0.002 | 0.006 | 33.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | ASP | -1 | -0.792 | -0.865 | 33.161 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | GLU | -1 | -0.782 | -0.849 | 34.607 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | GLN | 0 | 0.003 | -0.030 | 36.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | GLU | -1 | -0.781 | -0.877 | 31.131 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | LYS | 1 | 0.822 | 0.873 | 31.115 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | ARG | 1 | 0.812 | 0.880 | 34.169 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | LEU | 0 | -0.009 | -0.007 | 31.072 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | ARG | 1 | 0.750 | 0.834 | 26.646 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LYS | 1 | 0.961 | 0.982 | 31.507 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLU | -1 | -0.900 | -0.925 | 34.184 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.023 | 0.019 | 29.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | GLU | -1 | -0.786 | -0.889 | 29.589 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | SER | 0 | -0.124 | -0.067 | 31.504 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | LEU | 0 | -0.027 | -0.013 | 32.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLY | 0 | -0.012 | -0.010 | 31.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | ALA | 0 | -0.025 | -0.007 | 26.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | THR | 0 | -0.004 | -0.009 | 22.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | VAL | 0 | -0.056 | -0.035 | 24.866 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | LEU | 0 | -0.010 | 0.006 | 20.073 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | GLU | -1 | -0.809 | -0.865 | 24.118 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | VAL | 0 | 0.001 | 0.002 | 20.338 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | GLY | 0 | 0.055 | 0.018 | 23.289 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | GLU | -1 | -0.937 | -0.966 | 26.082 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | GLY | 0 | 0.032 | 0.010 | 28.899 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | GLY | 0 | 0.002 | -0.001 | 27.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | ASP | -1 | -0.776 | -0.860 | 23.243 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | ILE | 0 | -0.031 | -0.009 | 18.298 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | PRO | 0 | 0.000 | 0.011 | 22.323 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | VAL | 0 | 0.045 | 0.027 | 22.701 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | SER | 0 | 0.078 | 0.049 | 25.017 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | ASN | 0 | 0.025 | 0.008 | 27.192 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | ASP | -1 | -0.796 | -0.871 | 29.530 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | TRP | 0 | 0.056 | 0.025 | 28.384 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | LYS | 1 | 0.846 | 0.909 | 27.446 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | SER | 0 | -0.015 | -0.015 | 24.480 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | ALA | 0 | -0.003 | -0.008 | 22.910 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | PHE | 0 | -0.011 | -0.015 | 20.264 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | LEU | 0 | 0.007 | 0.012 | 18.567 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | ARG | 1 | 0.805 | 0.880 | 17.798 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | THR | 0 | 0.065 | 0.044 | 15.485 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | VAL | 0 | -0.026 | -0.002 | 13.171 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | PRO | 0 | 0.021 | 0.004 | 13.205 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | ALA | 0 | 0.045 | 0.029 | 14.301 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | GLN | 0 | 0.008 | -0.002 | 9.831 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | ILE | 0 | -0.008 | 0.003 | 9.373 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | LEU | 0 | -0.003 | 0.009 | 10.500 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | GLY | 0 | 0.044 | 0.016 | 10.649 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | TYR | 0 | 0.021 | -0.013 | 2.438 | -3.134 | -1.380 | 1.814 | -1.292 | -2.276 | 0.011 |
308 | A | 309 | GLN | 0 | -0.032 | -0.025 | 7.527 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | LYS | 1 | 0.803 | 0.887 | 10.038 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | ALA | 0 | 0.015 | -0.001 | 7.333 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | ILE | 0 | -0.012 | -0.002 | 4.447 | -0.301 | -0.232 | -0.001 | -0.007 | -0.061 | 0.000 |
312 | A | 313 | SER | 0 | -0.057 | -0.027 | 8.549 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | ARG | 1 | 0.772 | 0.877 | 11.684 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | GLY | 0 | -0.022 | 0.007 | 10.845 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | ILE | 0 | -0.054 | -0.019 | 9.466 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | SER | 0 | 0.005 | -0.004 | 4.221 | 0.071 | 0.138 | -0.001 | -0.004 | -0.062 | 0.000 |
317 | A | 318 | PRO | 0 | 0.076 | 0.035 | 3.161 | -0.462 | 0.095 | 0.030 | -0.226 | -0.361 | 0.001 |
318 | A | 319 | ASP | -1 | -0.815 | -0.857 | 1.652 | -25.603 | -30.976 | 19.339 | -9.125 | -4.840 | -0.085 |
319 | A | 320 | LYS | 1 | 0.811 | 0.894 | 4.518 | 1.989 | 2.060 | -0.001 | -0.022 | -0.048 | 0.000 |
320 | A | 321 | PRO | 0 | 0.068 | 0.046 | 7.667 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | PRO | 0 | -0.007 | -0.010 | 10.487 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | HIS | 0 | -0.014 | -0.016 | 13.982 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | LEU | 0 | -0.006 | 0.022 | 12.452 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | GLU | -1 | -0.887 | -0.949 | 14.075 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | LYS | 1 | 0.783 | 0.898 | 13.014 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | THR | 0 | -0.021 | -0.014 | 14.810 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | VAL | 0 | 0.060 | 0.058 | 18.654 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | VAL | 0 | -0.012 | -0.017 | 20.738 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | LEU | 0 | 0.014 | 0.013 | 24.067 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |