FMODB ID: G52G1
Calculation Name: 2UVK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2UVK
Chain ID: A
UniProt ID: P39371
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 349 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5309977.413203 |
---|---|
FMO2-HF: Nuclear repulsion | 5179900.567209 |
FMO2-HF: Total energy | -130076.845995 |
FMO2-MP2: Total energy | -130464.569538 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)
Summations of interaction energy for
fragment #1(A:1: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. |
-57.726 | -73.369 | 54.776 | -22.025 | -17.108 | 0.018 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | LEU | 0 | -0.027 | -0.009 | 2.637 | -3.753 | -0.532 | 0.204 | -1.750 | -1.674 | 0.011 |
4 | A | 4 | PRO | 0 | -0.001 | -0.001 | 1.708 | -15.093 | -20.840 | 13.073 | -4.686 | -2.640 | -0.043 |
5 | A | 5 | GLU | -1 | -0.804 | -0.876 | 2.511 | -8.137 | -6.129 | 2.294 | -1.836 | -2.467 | -0.021 |
6 | A | 6 | THR | 0 | -0.043 | -0.034 | 4.453 | 0.650 | 0.699 | -0.001 | -0.004 | -0.045 | 0.000 |
7 | A | 7 | PRO | 0 | -0.049 | -0.032 | 7.317 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | 0.009 | 0.020 | 10.571 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.030 | 0.010 | 10.410 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PHE | 0 | -0.024 | 0.020 | 9.611 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LYS | 1 | 0.868 | 0.916 | 11.164 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | SER | 0 | -0.069 | -0.052 | 13.960 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLY | 0 | 0.035 | 0.037 | 15.130 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | -0.033 | -0.031 | 15.911 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | 0.044 | -0.004 | 14.272 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | -0.056 | -0.013 | 15.067 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ILE | 0 | -0.006 | -0.010 | 13.726 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASP | -1 | -0.887 | -0.929 | 16.322 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | -0.042 | -0.034 | 18.339 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.803 | -0.876 | 16.211 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.056 | -0.016 | 14.387 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | 0.020 | 0.015 | 10.086 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | TYR | 0 | 0.012 | -0.019 | 12.924 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ILE | 0 | -0.019 | -0.006 | 9.016 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.055 | 0.013 | 13.332 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.033 | 0.004 | 15.479 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.068 | 0.038 | 16.246 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | SER | 0 | -0.066 | -0.056 | 14.293 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.021 | 0.003 | 14.184 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLY | 0 | 0.002 | -0.004 | 16.163 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | -0.002 | -0.014 | 20.008 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | -0.005 | 0.013 | 16.688 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TRP | 0 | 0.032 | 0.002 | 15.948 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | TYR | 0 | -0.002 | -0.005 | 12.131 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 0.943 | 0.979 | 13.217 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.010 | 0.002 | 7.384 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.789 | -0.888 | 11.694 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.062 | -0.053 | 10.010 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | -0.004 | -0.018 | 12.036 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | -0.031 | -0.002 | 13.071 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.941 | 0.961 | 12.615 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASP | -1 | -0.864 | -0.913 | 12.029 | -1.771 | -1.771 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.868 | 0.947 | 7.902 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LYS | 1 | 0.839 | 0.888 | 9.156 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | TRP | 0 | 0.002 | -0.009 | 5.487 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | THR | 0 | -0.026 | -0.003 | 10.637 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ALA | 0 | 0.020 | 0.001 | 14.461 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.059 | -0.024 | 16.257 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | -0.017 | -0.007 | 19.089 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.004 | 0.005 | 21.420 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | PHE | 0 | -0.003 | 0.001 | 21.771 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | -0.001 | -0.004 | 23.552 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLY | 0 | -0.010 | -0.008 | 26.430 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLY | 0 | 0.027 | 0.024 | 26.620 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PRO | 0 | 0.002 | -0.025 | 22.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ARG | 1 | 0.748 | 0.856 | 21.972 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.795 | -0.903 | 20.101 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLN | 0 | -0.052 | -0.035 | 19.947 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.061 | 0.027 | 21.135 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | THR | 0 | -0.021 | -0.012 | 20.508 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | SER | 0 | -0.002 | -0.013 | 18.537 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ALA | 0 | -0.004 | 0.008 | 21.216 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PHE | 0 | -0.008 | -0.003 | 20.622 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ILE | 0 | 0.007 | 0.007 | 22.711 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.852 | -0.925 | 26.260 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | -0.002 | 0.010 | 25.103 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASN | 0 | -0.092 | -0.057 | 25.217 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.034 | 0.030 | 19.280 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | TYR | 0 | -0.003 | -0.007 | 22.974 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | VAL | 0 | 0.000 | -0.007 | 21.240 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PHE | 0 | -0.014 | -0.015 | 23.834 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | 0.047 | 0.031 | 25.090 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.015 | 0.006 | 24.489 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ILE | 0 | -0.038 | -0.022 | 24.446 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.026 | 0.005 | 25.093 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.795 | 0.888 | 27.370 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASN | 0 | 0.018 | 0.003 | 30.287 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | -0.043 | -0.064 | 33.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLU | -1 | -0.847 | -0.880 | 36.106 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLY | 0 | -0.007 | 0.009 | 33.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.031 | 0.024 | 33.242 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | THR | 0 | -0.064 | -0.036 | 28.735 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.026 | 0.034 | 30.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | VAL | 0 | -0.012 | -0.006 | 29.502 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | -0.037 | -0.003 | 28.796 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASN | 0 | 0.023 | 0.005 | 30.320 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.744 | -0.826 | 29.611 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | VAL | 0 | 0.036 | 0.017 | 28.187 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | HIS | 0 | -0.041 | -0.020 | 26.015 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.900 | 0.944 | 26.161 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | TYR | 0 | 0.009 | -0.008 | 20.678 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | 0.044 | 0.021 | 24.738 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PRO | 0 | 0.027 | 0.000 | 21.048 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LYS | 1 | 0.840 | 0.919 | 22.853 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | THR | 0 | 0.005 | 0.001 | 25.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ASN | 0 | 0.023 | 0.049 | 21.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | 0.032 | 0.006 | 24.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | TRP | 0 | -0.021 | -0.017 | 20.590 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | -0.024 | -0.010 | 27.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.897 | 0.948 | 29.413 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.033 | -0.014 | 30.211 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | MET | 0 | -0.019 | -0.005 | 33.060 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | SER | 0 | -0.038 | -0.040 | 33.349 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | HIS | 0 | -0.003 | -0.009 | 34.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ALA | 0 | 0.020 | 0.026 | 32.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | PRO | 0 | -0.006 | -0.016 | 34.720 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | MET | 0 | -0.005 | 0.002 | 34.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | -0.016 | -0.011 | 32.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | MET | 0 | -0.061 | -0.015 | 27.897 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.074 | 0.024 | 25.960 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLY | 0 | 0.012 | 0.026 | 23.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | HIS | 0 | -0.014 | 0.008 | 24.763 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | -0.011 | 0.003 | 22.647 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | THR | 0 | 0.007 | -0.002 | 23.062 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PHE | 0 | 0.011 | 0.011 | 22.864 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | 0.001 | -0.001 | 23.984 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 0 | -0.009 | -0.014 | 26.306 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | 0.001 | -0.007 | 29.446 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLY | 0 | 0.042 | 0.032 | 30.372 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LYS | 1 | 0.839 | 0.909 | 30.634 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.016 | 0.006 | 27.255 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TYR | 0 | -0.018 | -0.006 | 28.352 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | VAL | 0 | -0.029 | -0.026 | 27.435 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | THR | 0 | -0.031 | -0.031 | 28.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | 0.072 | 0.045 | 27.924 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.001 | -0.011 | 27.951 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | VAL | 0 | -0.047 | -0.022 | 28.285 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ASN | 0 | 0.012 | 0.009 | 30.867 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLN | 0 | 0.036 | 0.009 | 33.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | 0.015 | 0.007 | 34.553 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ILE | 0 | 0.006 | 0.010 | 35.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PHE | 0 | -0.016 | -0.009 | 28.276 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | 0.040 | 0.008 | 33.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLY | 0 | 0.095 | 0.054 | 35.328 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | TYR | 0 | -0.032 | -0.018 | 32.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.003 | -0.026 | 29.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLU | -1 | -0.947 | -0.970 | 35.495 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASP | -1 | -0.893 | -0.949 | 38.975 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LEU | 0 | -0.068 | -0.047 | 34.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | -0.065 | -0.028 | 37.920 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLU | -1 | -0.943 | -0.966 | 39.220 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ALA | 0 | -0.032 | -0.011 | 41.068 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.040 | 0.023 | 40.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LYS | 1 | 0.859 | 0.917 | 39.526 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASP | -1 | -0.818 | -0.883 | 41.600 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | SER | 0 | 0.046 | 0.017 | 41.491 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | THR | 0 | -0.056 | -0.037 | 42.527 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.006 | -0.006 | 44.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ILE | 0 | 0.024 | 0.012 | 37.866 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ASP | -1 | -0.892 | -0.941 | 39.706 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | LYS | 1 | 0.911 | 0.966 | 41.103 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | 0.010 | 0.012 | 38.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASN | 0 | 0.001 | -0.007 | 35.517 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ALA | 0 | 0.003 | 0.008 | 38.390 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | HIS | 0 | -0.003 | -0.018 | 40.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | TYR | 0 | -0.017 | 0.019 | 32.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | PHE | 0 | 0.035 | 0.022 | 32.393 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ASP | -1 | -0.897 | -0.942 | 37.431 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LYS | 1 | 0.892 | 0.947 | 39.301 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LYS | 1 | 0.900 | 0.956 | 39.236 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.025 | -0.035 | 35.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLU | -1 | -0.848 | -0.942 | 36.919 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ASP | -1 | -0.853 | -0.917 | 39.423 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | TYR | 0 | -0.087 | -0.088 | 35.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | PHE | 0 | -0.032 | -0.021 | 36.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | PHE | 0 | 0.031 | 0.009 | 29.875 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.017 | -0.004 | 31.208 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.862 | 0.910 | 32.415 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | PHE | 0 | 0.001 | 0.013 | 34.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LEU | 0 | -0.043 | 0.001 | 31.037 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | -0.002 | -0.002 | 32.594 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | SER | 0 | 0.006 | -0.010 | 32.242 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PHE | 0 | 0.022 | 0.018 | 30.120 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ASP | -1 | -0.761 | -0.847 | 32.071 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | PRO | 0 | 0.021 | -0.008 | 29.923 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | SER | 0 | -0.082 | -0.048 | 32.519 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | 0.010 | 0.001 | 35.960 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLN | 0 | -0.023 | -0.012 | 33.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLN | 0 | -0.010 | 0.013 | 35.163 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | TRP | 0 | 0.036 | 0.006 | 29.955 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.051 | -0.025 | 36.447 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.039 | -0.034 | 36.740 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ALA | 0 | 0.004 | -0.007 | 35.318 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | 0.032 | 0.008 | 37.477 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | GLU | -1 | -0.845 | -0.887 | 36.467 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | SER | 0 | 0.035 | 0.012 | 34.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | PRO | 0 | -0.038 | -0.023 | 36.367 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | TRP | 0 | -0.028 | -0.005 | 35.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | TYR | 0 | -0.007 | -0.005 | 32.055 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLY | 0 | 0.051 | 0.023 | 32.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | -0.069 | -0.037 | 27.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ALA | 0 | 0.019 | 0.026 | 26.761 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | GLY | 0 | 0.003 | -0.011 | 22.379 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.024 | 0.016 | 22.160 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ALA | 0 | -0.023 | 0.005 | 19.451 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | VAL | 0 | -0.004 | -0.013 | 20.416 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | VAL | 0 | -0.016 | 0.006 | 20.054 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASN | 0 | -0.033 | -0.036 | 22.135 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LYS | 1 | 0.823 | 0.890 | 23.198 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLY | 0 | 0.034 | 0.035 | 25.691 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ASP | -1 | -0.863 | -0.924 | 28.718 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LYS | 1 | 0.824 | 0.901 | 29.347 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | THR | 0 | 0.009 | 0.008 | 25.934 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | TRP | 0 | -0.043 | -0.019 | 24.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | 0.012 | 0.003 | 25.070 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ILE | 0 | -0.012 | -0.006 | 21.551 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ASN | 0 | -0.007 | 0.002 | 23.840 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLY | 0 | 0.054 | 0.028 | 24.816 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | GLU | -1 | -0.842 | -0.924 | 25.736 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.002 | -0.010 | 28.221 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | LYS | 1 | 0.794 | 0.909 | 31.421 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | PRO | 0 | 0.011 | 0.011 | 30.128 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLY | 0 | 0.013 | 0.005 | 29.464 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | LEU | 0 | -0.069 | -0.032 | 30.095 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ARG | 1 | 0.767 | 0.902 | 24.313 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | THR | 0 | 0.046 | 0.027 | 28.178 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ASP | -1 | -0.781 | -0.863 | 27.429 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ALA | 0 | -0.033 | -0.012 | 28.293 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | 0.037 | 0.019 | 26.019 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | PHE | 0 | -0.018 | -0.008 | 28.509 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | GLU | -1 | -0.782 | -0.884 | 28.773 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | LEU | 0 | -0.016 | 0.011 | 30.199 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ASP | -1 | -0.764 | -0.849 | 31.372 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | PHE | 0 | 0.026 | -0.008 | 30.926 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | 0.019 | -0.017 | 34.627 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | GLY | 0 | -0.033 | -0.007 | 37.194 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ASN | 0 | -0.042 | -0.048 | 40.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.026 | 0.016 | 39.163 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | LEU | 0 | -0.014 | -0.001 | 34.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | LYS | 1 | 0.771 | 0.912 | 36.783 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | TRP | 0 | 0.061 | 0.026 | 32.801 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | ASN | 0 | -0.027 | -0.016 | 34.003 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | LYS | 1 | 0.922 | 0.958 | 32.812 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | LEU | 0 | -0.004 | 0.009 | 28.687 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | ALA | 0 | 0.017 | 0.004 | 30.598 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | -0.032 | -0.014 | 29.112 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | VAL | 0 | -0.002 | -0.002 | 22.972 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | SER | 0 | 0.034 | 0.001 | 23.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | SER | 0 | -0.070 | -0.050 | 24.888 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | PRO | 0 | -0.008 | -0.006 | 28.225 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | ASP | -1 | -0.803 | -0.919 | 27.736 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | GLY | 0 | 0.021 | 0.023 | 25.977 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | VAL | 0 | -0.079 | -0.043 | 20.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | ALA | 0 | 0.014 | 0.001 | 22.307 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | GLY | 0 | -0.002 | -0.006 | 18.808 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | GLY | 0 | 0.043 | 0.008 | 16.995 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | PHE | 0 | -0.046 | -0.010 | 11.857 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ALA | 0 | 0.003 | -0.007 | 15.683 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | GLY | 0 | 0.022 | 0.008 | 17.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | ILE | 0 | -0.013 | 0.005 | 18.028 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | SER | 0 | -0.047 | -0.029 | 16.723 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | ASN | 0 | -0.036 | -0.044 | 18.783 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | ASP | -1 | -0.807 | -0.897 | 21.767 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.001 | 0.026 | 21.073 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | LEU | 0 | -0.012 | -0.004 | 20.779 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ILE | 0 | -0.011 | -0.013 | 15.343 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | PHE | 0 | 0.004 | -0.009 | 18.248 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | ALA | 0 | 0.007 | -0.001 | 13.952 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLY | 0 | 0.013 | 0.026 | 14.812 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | GLY | 0 | 0.023 | 0.008 | 15.692 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | ALA | 0 | -0.050 | -0.041 | 18.094 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | GLY | 0 | 0.030 | 0.004 | 20.530 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | PHE | 0 | 0.013 | 0.022 | 24.274 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | LYS | 1 | 0.972 | 0.991 | 27.116 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | GLY | 0 | 0.057 | 0.022 | 28.639 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | SER | 0 | -0.025 | 0.000 | 29.821 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | ARG | 1 | 0.875 | 0.921 | 32.039 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | GLU | -1 | -0.896 | -0.949 | 33.762 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | ASN | 0 | -0.027 | -0.024 | 34.683 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | TYR | 0 | -0.026 | -0.001 | 36.117 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | GLN | 0 | -0.049 | -0.030 | 37.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | ASN | 0 | -0.049 | -0.017 | 39.554 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLY | 0 | 0.000 | 0.006 | 41.489 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | LYS | 1 | 0.840 | 0.903 | 37.719 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ASN | 0 | 0.021 | 0.007 | 38.548 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | TYR | 0 | 0.031 | 0.041 | 34.002 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ALA | 0 | 0.000 | -0.012 | 34.194 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | HIS | 0 | 0.017 | 0.009 | 29.883 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | GLU | -1 | -0.844 | -0.899 | 32.147 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | GLY | 0 | 0.010 | 0.010 | 33.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | LEU | 0 | -0.065 | -0.019 | 29.676 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LYS | 1 | 0.967 | 0.980 | 25.457 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | LYS | 1 | 0.861 | 0.931 | 20.164 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.100 | -0.049 | 21.778 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | TYR | 0 | -0.004 | -0.057 | 16.531 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | SER | 0 | 0.016 | 0.013 | 17.942 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | THR | 0 | 0.010 | -0.010 | 14.338 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | ASP | -1 | -0.818 | -0.907 | 14.936 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ILE | 0 | -0.011 | -0.004 | 12.276 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | HIS | 0 | -0.047 | -0.020 | 16.745 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | LEU | 0 | 0.024 | 0.005 | 18.507 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | TRP | 0 | -0.015 | -0.005 | 21.776 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | HIS | 0 | 0.010 | 0.024 | 25.240 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | ASN | 0 | -0.036 | -0.039 | 27.527 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | GLY | 0 | -0.028 | -0.020 | 30.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | LYS | 1 | 0.828 | 0.904 | 28.698 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | TRP | 0 | 0.014 | 0.006 | 21.523 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ASP | -1 | -0.762 | -0.858 | 24.363 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | LYS | 1 | 0.826 | 0.912 | 19.469 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | SER | 0 | -0.036 | -0.035 | 19.665 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | GLY | 0 | -0.012 | -0.011 | 15.990 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLU | -1 | -0.856 | -0.907 | 14.632 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | LEU | 0 | -0.009 | -0.003 | 9.538 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | SER | 0 | 0.001 | -0.014 | 8.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | GLN | 0 | -0.011 | -0.006 | 7.843 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLY | 0 | 0.003 | 0.018 | 11.926 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | ARG | 1 | 0.743 | 0.827 | 6.360 | -3.244 | -3.244 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | ALA | 0 | -0.008 | -0.007 | 13.330 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | TYR | 0 | 0.016 | 0.001 | 14.114 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | GLY | 0 | 0.082 | 0.035 | 11.913 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | VAL | 0 | -0.016 | 0.020 | 11.000 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | SER | 0 | 0.037 | 0.013 | 11.091 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | LEU | 0 | -0.013 | -0.013 | 11.192 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | PRO | 0 | -0.005 | 0.018 | 13.534 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | TRP | 0 | 0.035 | -0.011 | 9.525 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | ASN | 0 | 0.009 | 0.003 | 13.060 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | ASN | 0 | 0.027 | 0.024 | 15.594 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | SER | 0 | 0.029 | 0.040 | 12.795 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | LEU | 0 | -0.009 | 0.010 | 12.467 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | LEU | 0 | -0.010 | 0.001 | 7.010 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | ILE | 0 | -0.004 | -0.007 | 8.373 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | ILE | 0 | -0.007 | -0.014 | 5.949 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | GLY | 0 | 0.045 | 0.040 | 6.341 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | GLY | 0 | 0.000 | -0.010 | 8.173 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | GLU | -1 | -0.800 | -0.854 | 11.417 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | THR | 0 | 0.005 | 0.004 | 10.927 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | ALA | 0 | 0.000 | -0.009 | 14.207 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | GLY | 0 | 0.005 | -0.005 | 16.942 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | GLY | 0 | 0.016 | 0.024 | 18.206 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | LYS | 1 | 0.904 | 0.952 | 13.690 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | ALA | 0 | 0.033 | 0.020 | 12.984 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | VAL | 0 | -0.035 | -0.010 | 7.638 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | THR | 0 | -0.016 | -0.029 | 5.572 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 334 | ASP | -1 | -0.746 | -0.813 | 2.558 | 1.739 | 3.258 | 0.600 | -0.914 | -1.205 | 0.006 |
335 | A | 335 | SER | 0 | -0.025 | -0.028 | 1.798 | -9.905 | -17.682 | 16.311 | -4.621 | -3.913 | 0.034 |
336 | A | 336 | VAL | 0 | 0.006 | 0.000 | 2.636 | -0.536 | 1.000 | 1.003 | -1.034 | -1.505 | -0.011 |
337 | A | 337 | LEU | 0 | -0.015 | 0.002 | 5.337 | -0.939 | -0.920 | -0.001 | -0.001 | -0.017 | 0.000 |
338 | A | 338 | ILE | 0 | 0.005 | 0.001 | 8.274 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 339 | THR | 0 | 0.017 | -0.008 | 11.618 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 340 | VAL | 0 | 0.018 | 0.005 | 14.481 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 341 | LYS | 1 | 0.896 | 0.960 | 14.885 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 342 | ASP | -1 | -0.817 | -0.908 | 18.661 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 343 | ASN | 0 | -0.014 | -0.014 | 22.455 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 344 | LYS | 1 | 0.840 | 0.918 | 19.754 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 345 | VAL | 0 | 0.018 | 0.005 | 14.424 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 346 | THR | 0 | -0.047 | -0.019 | 12.553 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 347 | VAL | 0 | 0.010 | 0.004 | 8.266 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 348 | GLN | 0 | -0.048 | -0.011 | 5.921 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 349 | ASN | 0 | 0.055 | -0.013 | 1.749 | -19.753 | -30.224 | 21.293 | -7.179 | -3.642 | 0.042 |