![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85M9Y
Calculation Name: 4QLO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4QLO
Chain ID: A
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 | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 327 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5303728.901953 |
---|---|
FMO2-HF: Nuclear repulsion | 5173941.202419 |
FMO2-HF: Total energy | -129787.699533 |
FMO2-MP2: Total energy | -130173.822385 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029481/ligand_interaction/ligand_F029481.png)
Ligand Interaction
![ligand interaction](./Kdata/F029481/ligand_interaction/ligand_interaction_F029481.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-16.455 | -10.863 | 7.077 | -5.039 | -7.63 | -0.044 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | THR | 0 | -0.023 | -0.009 | 3.723 | -0.243 | 1.780 | -0.035 | -0.856 | -1.132 | 0.000 |
4 | A | 6 | VAL | 0 | 0.014 | 0.012 | 5.946 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ASP | -1 | -0.884 | -0.935 | 9.702 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.080 | -0.055 | 11.858 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LEU | 0 | -0.005 | 0.021 | 13.317 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | -0.007 | -0.034 | 16.373 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LEU | 0 | -0.021 | -0.006 | 17.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLY | 0 | -0.006 | 0.012 | 21.578 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.865 | -0.927 | 25.276 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | PHE | 0 | -0.042 | -0.014 | 25.690 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ILE | 0 | 0.007 | 0.007 | 28.257 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | -0.014 | -0.003 | 30.461 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.810 | -0.919 | 32.029 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | SER | 0 | -0.102 | -0.039 | 34.571 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | 0.000 | 0.005 | 35.896 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLU | -1 | -0.802 | -0.884 | 34.387 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | VAL | 0 | 0.032 | 0.001 | 32.021 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | -0.034 | 0.000 | 26.659 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ASP | -1 | -0.867 | -0.936 | 28.782 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASN | 0 | -0.049 | -0.037 | 24.661 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | LEU | 0 | 0.000 | 0.014 | 21.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.894 | 0.946 | 20.261 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | 0.001 | 0.002 | 17.260 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.928 | 0.978 | 13.579 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | 0.004 | -0.011 | 8.602 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLU | -1 | -0.712 | -0.839 | 8.617 | -1.502 | -1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | HIS | 0 | -0.030 | -0.022 | 4.204 | 0.875 | 1.112 | -0.001 | -0.013 | -0.223 | 0.000 |
30 | A | 32 | VAL | 0 | 0.044 | 0.013 | 4.030 | -0.960 | -0.693 | 0.000 | -0.094 | -0.173 | 0.000 |
31 | A | 33 | GLY | 0 | 0.031 | 0.042 | 2.539 | 2.790 | 3.840 | 0.098 | -0.392 | -0.756 | -0.001 |
32 | A | 34 | TYR | 0 | -0.041 | -0.029 | 1.967 | -19.120 | -17.256 | 7.013 | -3.675 | -5.202 | -0.043 |
33 | A | 35 | HIS | 0 | 0.051 | 0.014 | 3.772 | 1.823 | 1.974 | 0.002 | -0.009 | -0.144 | 0.000 |
34 | A | 36 | GLY | 0 | 0.022 | 0.003 | 6.188 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLN | 0 | -0.022 | 0.019 | 6.387 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | PRO | 0 | -0.005 | -0.007 | 9.489 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LEU | 0 | 0.031 | 0.029 | 10.454 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | VAL | 0 | -0.035 | -0.024 | 11.640 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | VAL | 0 | 0.010 | 0.008 | 12.589 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | VAL | 0 | 0.021 | 0.008 | 13.899 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | CYS | 0 | -0.056 | -0.009 | 16.443 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | HIS | 0 | 0.022 | 0.024 | 18.500 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.024 | -0.003 | 20.366 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | LEU | 0 | -0.002 | -0.004 | 23.783 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | 0.001 | -0.019 | 25.315 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | -0.004 | 0.013 | 21.488 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ASN | 0 | 0.009 | 0.005 | 17.727 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | HIS | 0 | 0.041 | 0.001 | 12.793 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | -0.025 | 0.011 | 12.755 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.010 | -0.021 | 12.068 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | TYR | 0 | -0.041 | -0.030 | 7.497 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.014 | -0.004 | 10.837 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | THR | 0 | -0.088 | -0.042 | 9.516 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASP | -1 | -0.850 | -0.919 | 9.730 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ASP | -1 | -0.916 | -0.956 | 12.483 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | TYR | 0 | -0.083 | -0.062 | 14.072 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PRO | 0 | 0.003 | 0.024 | 13.944 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLY | 0 | 0.053 | 0.026 | 13.775 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TRP | 0 | -0.055 | -0.040 | 14.794 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | TRP | 0 | 0.009 | -0.022 | 14.364 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ARG | 1 | 0.805 | 0.901 | 10.486 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.905 | -0.951 | 14.115 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ILE | 0 | -0.048 | -0.024 | 16.788 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | -0.037 | -0.020 | 10.197 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASP | -1 | -0.803 | -0.899 | 12.126 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | -0.065 | -0.025 | 14.260 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | GLY | 0 | -0.022 | -0.007 | 15.168 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | TYR | 0 | -0.068 | -0.036 | 16.222 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ILE | 0 | -0.008 | -0.017 | 13.063 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | PRO | 0 | 0.017 | 0.020 | 12.638 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ILE | 0 | 0.072 | 0.010 | 5.501 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | HIS | 0 | -0.005 | -0.003 | 7.830 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASP | -1 | -0.957 | -0.969 | 9.582 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | TYR | 0 | -0.070 | -0.046 | 9.700 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLN | 0 | 0.008 | 0.027 | 6.469 | -0.955 | -0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | PHE | 0 | 0.001 | -0.012 | 7.363 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | LEU | 0 | -0.008 | 0.000 | 8.411 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | THR | 0 | -0.017 | 0.016 | 10.896 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | PHE | 0 | 0.027 | 0.005 | 13.262 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ASP | -1 | -0.784 | -0.874 | 15.858 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | VAL | 0 | -0.028 | 0.011 | 18.370 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | 0.048 | 0.019 | 21.578 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLY | 0 | -0.009 | -0.020 | 23.843 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | -0.065 | -0.053 | 21.620 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | -0.006 | -0.011 | 23.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PHE | 0 | -0.028 | -0.016 | 19.538 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLY | 0 | 0.015 | -0.006 | 18.819 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | SER | 0 | -0.018 | -0.024 | 19.346 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.032 | -0.009 | 20.723 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | SER | 0 | 0.029 | 0.005 | 24.195 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | PRO | 0 | -0.005 | -0.002 | 26.766 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | -0.013 | 0.016 | 25.651 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ASN | 0 | -0.068 | -0.038 | 22.977 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ASP | -1 | -0.870 | -0.946 | 27.025 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | PRO | 0 | -0.010 | -0.009 | 29.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | HIS | 0 | -0.027 | -0.008 | 32.159 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | PHE | 0 | 0.007 | 0.016 | 26.863 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | -0.007 | -0.002 | 30.519 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LYS | 1 | 0.856 | 0.915 | 33.503 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | LYS | 1 | 0.765 | 0.865 | 35.737 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | LEU | 0 | 0.028 | 0.041 | 27.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | THR | 0 | -0.029 | -0.038 | 31.399 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | LEU | 0 | -0.003 | -0.015 | 27.088 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ARG | 1 | 0.813 | 0.889 | 27.694 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ASP | -1 | -0.716 | -0.853 | 28.033 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ILE | 0 | -0.015 | -0.009 | 23.383 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | -0.011 | -0.004 | 23.368 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 0.890 | 0.964 | 23.167 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ALA | 0 | 0.007 | -0.012 | 22.733 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ASN | 0 | 0.043 | 0.010 | 19.177 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | GLU | -1 | -0.835 | -0.899 | 18.648 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ARG | 1 | 0.862 | 0.907 | 19.696 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | GLY | 0 | 0.024 | 0.009 | 17.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ILE | 0 | -0.078 | -0.044 | 14.951 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLN | 0 | 0.020 | -0.004 | 15.267 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ALA | 0 | -0.062 | -0.013 | 16.152 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LEU | 0 | -0.032 | -0.003 | 10.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.041 | 0.030 | 12.873 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | TYR | 0 | -0.124 | -0.069 | 7.723 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ASP | -1 | -0.839 | -0.925 | 14.599 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LYS | 1 | 0.829 | 0.906 | 16.460 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | 0.019 | 0.011 | 15.632 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ASN | 0 | -0.008 | 0.001 | 15.458 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.006 | -0.013 | 15.877 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LEU | 0 | 0.031 | 0.036 | 16.776 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ILE | 0 | -0.009 | -0.009 | 17.125 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLY | 0 | 0.047 | 0.026 | 19.382 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLY | 0 | 0.053 | 0.048 | 21.830 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | SER | 0 | 0.007 | 0.009 | 23.879 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.031 | -0.015 | 25.468 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | GLY | 0 | 0.061 | 0.037 | 22.907 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.000 | -0.004 | 23.527 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | MET | 0 | -0.052 | -0.027 | 25.733 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | 0.044 | 0.007 | 21.398 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ALA | 0 | 0.001 | 0.010 | 22.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | -0.032 | -0.010 | 24.147 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLU | -1 | -0.757 | -0.865 | 27.345 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LEU | 0 | 0.024 | 0.022 | 20.454 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LEU | 0 | -0.054 | -0.040 | 24.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | TYR | 0 | -0.087 | -0.074 | 26.341 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ASN | 0 | -0.050 | -0.047 | 26.365 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLN | 0 | -0.075 | -0.030 | 26.041 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLN | 0 | 0.011 | 0.022 | 23.200 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PHE | 0 | -0.024 | -0.012 | 18.683 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLU | -1 | -0.899 | -0.919 | 21.419 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | VAL | 0 | 0.029 | -0.008 | 20.276 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ASP | -1 | -0.814 | -0.877 | 20.309 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | LYS | 1 | 0.822 | 0.911 | 18.306 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ALA | 0 | 0.042 | 0.019 | 21.058 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ILE | 0 | -0.031 | -0.006 | 21.094 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ILE | 0 | 0.023 | 0.007 | 23.141 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | -0.017 | -0.011 | 22.940 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ALA | 0 | -0.007 | -0.002 | 26.865 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ALA | 0 | 0.035 | 0.006 | 28.915 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | THR | 0 | 0.031 | 0.013 | 30.825 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | SER | 0 | 0.070 | 0.025 | 33.059 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ARG | 1 | 0.796 | 0.885 | 35.269 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | 0.012 | 0.006 | 34.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | SER | 0 | 0.028 | 0.024 | 36.876 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | SER | 0 | 0.038 | -0.007 | 39.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | TYR | 0 | 0.056 | 0.032 | 38.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | SER | 0 | 0.044 | 0.014 | 36.339 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ARG | 1 | 0.870 | 0.943 | 38.515 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | -0.004 | 0.007 | 40.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | PHE | 0 | 0.003 | 0.008 | 35.287 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | ASN | 0 | -0.001 | -0.027 | 35.358 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.855 | -0.914 | 38.439 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | -0.023 | -0.014 | 41.791 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | 0.010 | -0.004 | 37.634 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ARG | 1 | 0.811 | 0.902 | 37.767 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.074 | -0.059 | 40.128 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | ALA | 0 | 0.016 | 0.009 | 41.242 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ILE | 0 | -0.025 | -0.007 | 36.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | HIS | 0 | -0.045 | -0.007 | 40.533 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | LEU | 0 | -0.034 | -0.025 | 43.229 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLY | 0 | 0.015 | 0.017 | 43.457 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | GLY | 0 | 0.000 | 0.000 | 40.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | LYS | 1 | 0.887 | 0.908 | 34.524 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLU | -1 | -0.857 | -0.938 | 37.790 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | 0.029 | 0.015 | 40.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | LEU | 0 | -0.002 | -0.007 | 33.291 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | SER | 0 | -0.021 | 0.001 | 35.760 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ILE | 0 | 0.028 | 0.027 | 37.329 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.026 | 0.006 | 36.021 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ARG | 1 | 0.872 | 0.954 | 27.798 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLN | 0 | -0.031 | -0.044 | 34.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.005 | 0.004 | 37.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLY | 0 | 0.029 | 0.016 | 34.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | PHE | 0 | -0.034 | -0.013 | 35.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | LEU | 0 | -0.018 | -0.006 | 37.551 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | -0.065 | -0.034 | 36.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | TYR | 0 | 0.002 | 0.007 | 34.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ARG | 1 | 0.933 | 0.989 | 38.253 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | SER | 0 | 0.040 | 0.027 | 37.576 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | SER | 0 | 0.046 | 0.008 | 37.769 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LYS | 1 | 0.810 | 0.891 | 38.767 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | SER | 0 | 0.039 | 0.031 | 36.355 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | TYR | 0 | -0.019 | -0.024 | 38.260 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | ASP | -1 | -0.891 | -0.932 | 41.393 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | GLU | -1 | -0.903 | -0.950 | 35.565 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | ARG | 1 | 0.847 | 0.925 | 35.509 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | PHE | 0 | 0.076 | 0.030 | 40.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | THR | 0 | -0.033 | -0.005 | 41.674 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | PRO | 0 | 0.016 | 0.041 | 43.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ASP | -1 | -0.856 | -0.935 | 45.026 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | GLU | -1 | -0.914 | -1.018 | 41.580 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | VAL | 0 | -0.064 | 0.000 | 38.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | -0.006 | -0.003 | 39.613 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ALA | 0 | 0.057 | 0.030 | 41.053 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | TYR | 0 | -0.007 | -0.005 | 31.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLN | 0 | -0.014 | -0.031 | 36.156 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLN | 0 | 0.016 | 0.019 | 36.874 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | HIS | 0 | -0.012 | 0.003 | 33.672 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | GLN | 0 | 0.051 | 0.015 | 30.008 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | GLY | 0 | 0.004 | 0.008 | 32.678 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | ASN | 0 | 0.026 | -0.004 | 34.679 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | LYS | 1 | 0.867 | 0.953 | 29.759 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | PHE | 0 | 0.016 | 0.001 | 28.150 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | LYS | 1 | 0.796 | 0.902 | 31.045 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | GLU | -1 | -0.849 | -0.907 | 31.883 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | HIS | 0 | -0.072 | -0.033 | 26.274 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | PHE | 0 | -0.005 | 0.004 | 25.496 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | ASP | -1 | -0.752 | -0.878 | 28.296 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | LEU | 0 | 0.011 | 0.015 | 30.215 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ASN | 0 | 0.020 | -0.001 | 32.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | CYS | 0 | -0.034 | 0.000 | 27.981 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | TYR | 0 | 0.010 | 0.012 | 30.068 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | LEU | 0 | -0.002 | -0.010 | 31.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | THR | 0 | -0.008 | -0.006 | 30.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | LEU | 0 | -0.013 | -0.021 | 26.363 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | LEU | 0 | -0.013 | 0.000 | 30.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ASP | -1 | -0.801 | -0.871 | 33.813 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | VAL | 0 | -0.015 | 0.010 | 28.283 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | LEU | 0 | 0.041 | 0.030 | 30.462 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | ASP | -1 | -0.803 | -0.877 | 32.791 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | SER | 0 | -0.124 | -0.055 | 33.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | HIS | 0 | 0.005 | -0.012 | 31.547 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ASN | 0 | 0.036 | -0.015 | 33.757 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ILE | 0 | 0.011 | 0.031 | 31.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | ASP | -1 | -0.725 | -0.830 | 34.483 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | ARG | 1 | 0.810 | 0.910 | 34.311 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | GLY | 0 | 0.004 | -0.007 | 38.015 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | ARG | 1 | 0.787 | 0.888 | 31.977 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | THR | 0 | 0.016 | 0.002 | 39.545 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | ASP | -1 | -0.850 | -0.899 | 36.776 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | VAL | 0 | 0.031 | 0.028 | 34.260 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | THR | 0 | 0.012 | -0.003 | 35.294 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | HIS | 0 | 0.025 | 0.022 | 36.526 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | VAL | 0 | 0.051 | 0.035 | 31.898 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | PHE | 0 | 0.035 | 0.008 | 30.374 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | LYS | 1 | 0.782 | 0.878 | 32.793 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | ASN | 0 | -0.096 | -0.054 | 34.181 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | LEU | 0 | 0.025 | 0.035 | 27.907 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | GLU | -1 | -0.838 | -0.922 | 27.530 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | THR | 0 | -0.038 | -0.027 | 24.247 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | LYS | 1 | 0.787 | 0.884 | 23.682 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | VAL | 0 | 0.031 | 0.014 | 25.469 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | LEU | 0 | -0.057 | -0.029 | 25.025 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | THR | 0 | -0.008 | -0.007 | 26.877 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | MET | 0 | -0.025 | -0.007 | 25.134 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | GLY | 0 | 0.011 | 0.001 | 29.317 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | PHE | 0 | 0.005 | 0.006 | 26.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | ILE | 0 | 0.000 | 0.012 | 33.109 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ASP | -1 | -0.934 | -0.967 | 36.497 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | ASP | -1 | -0.813 | -0.910 | 34.244 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | LEU | 0 | -0.012 | -0.017 | 37.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | LEU | 0 | -0.047 | -0.018 | 33.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | TYR | 0 | -0.065 | -0.043 | 31.160 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | PRO | 0 | 0.037 | 0.031 | 34.825 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | ASP | -1 | -0.797 | -0.904 | 35.005 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | ASP | -1 | -0.867 | -0.942 | 36.410 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | GLN | 0 | -0.047 | -0.038 | 37.462 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | VAL | 0 | -0.042 | -0.012 | 32.011 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | ARG | 1 | 0.913 | 0.962 | 33.623 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | ALA | 0 | -0.019 | -0.008 | 35.240 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | LEU | 0 | -0.038 | -0.016 | 30.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | GLY | 0 | 0.074 | 0.026 | 31.927 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | GLU | -1 | -0.893 | -0.943 | 32.885 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | ARG | 1 | 0.744 | 0.844 | 34.898 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | PHE | 0 | 0.033 | 0.007 | 29.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 283 | LYS | 1 | 0.834 | 0.935 | 32.684 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 284 | TYR | 0 | -0.120 | -0.068 | 29.957 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 285 | HIS | 0 | -0.035 | -0.012 | 30.549 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 286 | ARG | 1 | 0.922 | 0.958 | 30.043 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 287 | HIS | 0 | 0.010 | 0.013 | 30.833 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 288 | PHE | 0 | -0.022 | -0.009 | 28.943 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 289 | PHE | 0 | 0.002 | 0.002 | 31.513 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 290 | VAL | 0 | 0.024 | 0.008 | 29.250 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 291 | PRO | 0 | -0.048 | -0.030 | 32.170 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 292 | ASP | -1 | -0.821 | -0.915 | 31.829 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 293 | ASN | 0 | -0.068 | -0.057 | 32.086 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 294 | VAL | 0 | -0.011 | 0.008 | 29.021 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 295 | GLY | 0 | 0.060 | 0.038 | 31.923 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 296 | HIS | 1 | 0.902 | 0.953 | 29.626 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 297 | ASP | -1 | -0.956 | -0.989 | 28.149 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 298 | GLY | 0 | 0.019 | 0.001 | 26.304 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 299 | PHE | 0 | -0.010 | 0.005 | 22.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 300 | LEU | 0 | -0.003 | 0.007 | 19.637 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 301 | LEU | 0 | 0.040 | 0.012 | 22.970 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 302 | ASN | 0 | -0.031 | -0.023 | 24.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 303 | PHE | 0 | 0.074 | 0.038 | 21.571 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 304 | SER | 0 | 0.008 | 0.008 | 24.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 305 | THR | 0 | -0.082 | -0.043 | 25.963 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 306 | TRP | 0 | -0.014 | -0.028 | 21.115 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 307 | ALA | 0 | 0.022 | 0.018 | 21.268 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 308 | PRO | 0 | 0.040 | 0.011 | 22.781 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 309 | ASN | 0 | -0.049 | -0.018 | 24.842 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 310 | LEU | 0 | 0.074 | 0.041 | 19.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 311 | TYR | 0 | 0.042 | 0.028 | 18.996 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 312 | HIS | 0 | -0.036 | -0.017 | 22.027 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 313 | PHE | 0 | -0.032 | -0.015 | 23.350 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 314 | LEU | 0 | -0.013 | -0.023 | 17.722 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 315 | ASN | 0 | -0.057 | -0.011 | 20.865 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 316 | LEU | 0 | -0.038 | -0.008 | 23.244 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 317 | LYS | 1 | 0.879 | 0.927 | 22.010 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 318 | HIS | 0 | -0.010 | 0.009 | 25.764 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 319 | PHE | 0 | -0.011 | -0.009 | 28.825 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 320 | LYS | 1 | 0.873 | 0.945 | 25.576 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 321 | ARG | 1 | 0.954 | 0.977 | 31.277 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 322 | LYS | 1 | 0.997 | 0.989 | 35.060 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 323 | ASP | -1 | -0.740 | -0.861 | 36.188 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 324 | PRO | 0 | -0.029 | -0.018 | 38.822 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 325 | ALA | 0 | -0.034 | -0.012 | 39.646 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 326 | PHE | 0 | 0.000 | -0.015 | 34.972 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 327 | LEU | 0 | 0.053 | 0.069 | 41.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 328 | TYR | 0 | -0.240 | -0.131 | 43.948 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 329 | LYS | 1 | 1.115 | 1.061 | 42.587 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |