FMODB ID: MVK6Z
Calculation Name: 4C0D-C-Xray372
Preferred Name: CCR4-NOT transcription complex subunit 1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 4C0D
Chain ID: C
ChEMBL ID: CHEMBL4105919
UniProt ID: A5YKK6
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 | 142 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1284806.170545 |
---|---|
FMO2-HF: Nuclear repulsion | 1223083.123955 |
FMO2-HF: Total energy | -61723.04659 |
FMO2-MP2: Total energy | -61902.777934 |
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(C:607:LEU)
Summations of interaction energy for
fragment #1(C:607:LEU)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-4.654 | 1.19 | 4.563 | -3.475 | -6.931 | -0.008 |
Interaction energy analysis for fragmet #1(C:607:LEU)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | C | 609 | LYS | 1 | 0.989 | 0.980 | 3.223 | -0.982 | 1.479 | 0.076 | -1.329 | -1.208 | 0.003 |
4 | C | 610 | GLU | -1 | -0.875 | -0.945 | 5.895 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 611 | GLN | 0 | 0.064 | 0.042 | 2.308 | -1.869 | -0.182 | 2.327 | -1.235 | -2.778 | -0.007 |
6 | C | 612 | LEU | 0 | -0.004 | 0.006 | 2.392 | -1.545 | -0.249 | 2.159 | -0.855 | -2.600 | -0.004 |
7 | C | 613 | TYR | 0 | -0.021 | 0.000 | 4.196 | 0.169 | 0.295 | 0.002 | -0.025 | -0.103 | 0.000 |
8 | C | 614 | GLN | 0 | 0.004 | -0.015 | 6.377 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 615 | GLN | 0 | 0.003 | 0.014 | 4.214 | -0.304 | -0.030 | -0.001 | -0.031 | -0.242 | 0.000 |
10 | C | 616 | ALA | 0 | 0.023 | 0.010 | 6.503 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 617 | MET | 0 | -0.037 | -0.019 | 9.397 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 618 | GLU | -1 | -0.964 | -0.974 | 9.392 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 619 | GLU | -1 | -0.950 | -0.987 | 9.674 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 620 | ALA | 0 | -0.045 | -0.029 | 11.768 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 621 | ALA | 0 | 0.015 | -0.005 | 14.341 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 622 | TRP | 0 | -0.035 | -0.011 | 14.055 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 623 | HIS | 0 | -0.032 | -0.019 | 15.469 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 624 | HIS | 0 | -0.090 | -0.039 | 18.919 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 625 | MET | 0 | -0.008 | 0.010 | 17.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 626 | PRO | 0 | -0.020 | 0.003 | 20.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 627 | HIS | 0 | 0.035 | 0.021 | 23.414 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 628 | PRO | 0 | -0.026 | -0.028 | 25.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 629 | SER | 0 | -0.034 | -0.020 | 28.246 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 630 | ASP | -1 | -0.861 | -0.929 | 26.870 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 631 | SER | 0 | -0.042 | -0.019 | 27.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 632 | GLU | -1 | -0.847 | -0.882 | 29.592 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 633 | ARG | 1 | 0.928 | 0.959 | 33.357 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 634 | ILE | 0 | 0.067 | 0.024 | 36.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 635 | ARG | 1 | 0.872 | 0.927 | 36.115 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 636 | GLN | 0 | -0.025 | -0.007 | 39.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 637 | TYR | 0 | 0.031 | 0.014 | 42.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 638 | LEU | 0 | -0.012 | -0.003 | 41.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 639 | PRO | 0 | 0.009 | 0.005 | 36.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 640 | ARG | 1 | 0.881 | 0.922 | 31.594 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 641 | ASN | 0 | 0.008 | 0.000 | 33.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 642 | PRO | 0 | -0.008 | -0.005 | 29.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 643 | CYS | 0 | 0.015 | 0.009 | 32.068 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 644 | PRO | 0 | 0.017 | 0.008 | 30.123 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 645 | THR | 0 | 0.011 | 0.011 | 31.896 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 646 | PRO | 0 | 0.007 | 0.004 | 33.365 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 647 | PRO | 0 | 0.031 | 0.012 | 32.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 648 | TYR | 0 | -0.022 | -0.008 | 34.236 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 649 | HIS | 0 | -0.007 | 0.002 | 37.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 650 | HIS | 0 | 0.004 | -0.014 | 36.531 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 651 | GLN | 0 | -0.033 | -0.015 | 32.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 652 | MET | 0 | -0.016 | 0.000 | 32.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 653 | PRO | 0 | 0.006 | 0.010 | 35.563 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 654 | PRO | 0 | 0.030 | 0.008 | 38.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 655 | PRO | 0 | 0.059 | 0.042 | 39.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 656 | HIS | 0 | -0.001 | -0.013 | 40.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 657 | SER | 0 | 0.012 | 0.001 | 40.812 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 658 | ASP | -1 | -0.830 | -0.891 | 38.517 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 659 | THR | 0 | -0.038 | -0.028 | 41.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 660 | VAL | 0 | 0.036 | 0.003 | 45.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 661 | GLU | -1 | -0.873 | -0.957 | 49.005 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 662 | PHE | 0 | -0.026 | 0.008 | 45.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 663 | TYR | 0 | 0.069 | 0.007 | 43.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 664 | GLN | 0 | 0.002 | -0.002 | 49.544 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 665 | ARG | 1 | 0.887 | 0.959 | 50.149 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 666 | LEU | 0 | -0.031 | 0.010 | 48.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 667 | SER | 0 | 0.044 | 0.034 | 52.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 668 | THR | 0 | 0.033 | -0.001 | 54.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 669 | GLU | -1 | -0.845 | -0.904 | 54.350 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 670 | THR | 0 | 0.003 | -0.005 | 49.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 671 | LEU | 0 | -0.027 | -0.009 | 50.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 672 | PHE | 0 | 0.021 | -0.006 | 51.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 673 | PHE | 0 | 0.025 | 0.007 | 46.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 674 | ILE | 0 | -0.021 | -0.011 | 45.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 675 | PHE | 0 | -0.047 | -0.028 | 47.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 676 | TYR | 0 | -0.022 | -0.024 | 49.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 677 | TYR | 0 | -0.006 | 0.005 | 46.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 678 | LEU | 0 | -0.031 | -0.014 | 41.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 679 | GLU | -1 | -0.914 | -0.934 | 44.191 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 680 | GLY | 0 | 0.004 | 0.012 | 43.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 681 | THR | 0 | -0.074 | -0.066 | 40.189 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 682 | LYS | 1 | 0.839 | 0.888 | 40.418 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 683 | ALA | 0 | 0.056 | 0.037 | 42.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 684 | GLN | 0 | 0.053 | 0.028 | 44.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 685 | TYR | 0 | 0.010 | -0.003 | 45.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 686 | LEU | 0 | -0.019 | -0.018 | 43.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 687 | ALA | 0 | 0.034 | 0.021 | 47.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 688 | ALA | 0 | 0.025 | 0.016 | 50.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 689 | LYS | 1 | 0.858 | 0.938 | 49.776 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 690 | ALA | 0 | 0.004 | 0.003 | 51.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 691 | LEU | 0 | 0.008 | 0.009 | 53.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 692 | LYS | 1 | 0.922 | 0.950 | 55.581 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 693 | LYS | 1 | 0.848 | 0.929 | 53.355 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 694 | GLN | 0 | 0.001 | 0.018 | 57.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 695 | SER | 0 | -0.042 | -0.021 | 59.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 696 | TRP | 0 | -0.033 | -0.006 | 58.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 697 | ARG | 1 | 0.851 | 0.904 | 59.948 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 698 | PHE | 0 | 0.004 | 0.002 | 55.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 699 | HIS | 0 | 0.015 | 0.007 | 59.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 700 | THR | 0 | 0.010 | -0.025 | 57.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 701 | LYS | 1 | 0.882 | 0.953 | 59.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 702 | TYR | 0 | 0.021 | 0.002 | 61.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 703 | MET | 0 | 0.037 | 0.037 | 56.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 704 | MET | 0 | -0.005 | 0.027 | 57.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 705 | TRP | 0 | -0.028 | -0.009 | 53.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 706 | PHE | 0 | 0.008 | -0.014 | 60.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 707 | GLN | 0 | 0.018 | 0.011 | 63.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 708 | ARG | 1 | 0.794 | 0.871 | 65.250 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 709 | HIS | 0 | -0.027 | -0.013 | 68.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 710 | GLU | -1 | -0.884 | -0.964 | 70.755 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 711 | GLU | -1 | -0.811 | -0.877 | 72.575 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 712 | PRO | 0 | -0.058 | -0.019 | 72.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 713 | LYS | 1 | 0.873 | 0.921 | 75.391 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 714 | THR | 0 | -0.026 | 0.002 | 77.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 715 | ILE | 0 | -0.015 | -0.015 | 72.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 716 | THR | 0 | -0.018 | -0.006 | 74.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 717 | ASP | -1 | -0.854 | -0.933 | 72.590 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 718 | GLU | -1 | -0.902 | -0.954 | 71.643 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 719 | PHE | 0 | -0.091 | -0.054 | 71.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 720 | GLU | -1 | -0.680 | -0.779 | 69.246 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 721 | GLN | 0 | -0.061 | -0.023 | 71.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 722 | GLY | 0 | 0.021 | 0.001 | 73.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 723 | THR | 0 | -0.044 | -0.028 | 72.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 724 | TYR | 0 | -0.033 | -0.036 | 67.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 725 | ILE | 0 | -0.011 | -0.007 | 65.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 726 | TYR | 0 | 0.024 | 0.001 | 63.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 727 | PHE | 0 | 0.011 | 0.007 | 56.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 728 | ASP | -1 | -0.788 | -0.882 | 60.134 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 729 | TYR | 0 | -0.001 | -0.018 | 55.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 730 | GLU | -1 | -0.856 | -0.899 | 56.428 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 731 | LYS | 1 | 0.768 | 0.856 | 58.676 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 732 | TRP | 0 | -0.057 | -0.034 | 52.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 733 | GLY | 0 | 0.043 | 0.019 | 58.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 734 | GLN | 0 | 0.009 | 0.007 | 60.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 735 | ARG | 1 | 0.780 | 0.897 | 62.084 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 736 | LYS | 1 | 0.910 | 0.948 | 66.314 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 737 | LYS | 1 | 0.883 | 0.936 | 68.341 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 738 | GLU | -1 | -0.763 | -0.855 | 71.181 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 739 | GLY | 0 | 0.016 | 0.011 | 74.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 740 | PHE | 0 | -0.015 | 0.006 | 66.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 741 | THR | 0 | 0.044 | 0.014 | 71.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 742 | PHE | 0 | -0.028 | -0.012 | 63.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 743 | GLU | -1 | -0.780 | -0.883 | 68.687 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 744 | TYR | 0 | -0.022 | -0.030 | 66.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 745 | ARG | 1 | 0.808 | 0.884 | 65.586 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 746 | TYR | 0 | -0.049 | -0.026 | 63.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 747 | LEU | 0 | -0.004 | 0.020 | 60.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 748 | GLU | -1 | -0.913 | -0.940 | 55.400 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |