FMO DATABASE

FMODB ID: R9YL8

Calculation Name: 3TBI-B-Xray372

Preferred Name: DNA-directed RNA polymerase beta chain

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3TBI

Chain ID: B

ChEMBL ID: CHEMBL1852

UniProt ID: P0A8V2

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2226360.10185
FMO2-HF: Nuclear repulsion	2138949.998063
FMO2-HF: Total energy	-87410.103787
FMO2-MP2: Total energy	-87669.147177

3D Structure

Snapshot

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(B:830:MET)

Summations of interaction energy for fragment #1(B:830:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.476	1.927	-0.015	-1.112	-1.277	0.001

Interaction energy analysis for fragmet #1(B:830:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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	B	832	HIS	0	-0.056	-0.014	3.507	1.120	3.307	-0.016	-1.012	-1.159	0.001
4	B	833	ILE	0	0.046	0.024	6.135	-0.445	-0.445	0.000	0.000	0.000	0.000
5	B	834	GLN	0	-0.012	0.001	8.976	0.010	0.010	0.000	0.000	0.000	0.000
6	B	835	GLU	-1	-0.888	-0.951	10.518	-0.017	-0.017	0.000	0.000	0.000	0.000
7	B	836	LEU	0	-0.043	-0.019	13.364	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	837	ALA	0	0.010	0.006	16.447	0.021	0.021	0.000	0.000	0.000	0.000
9	B	838	CYS	0	-0.034	0.002	20.167	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	839	VAL	0	-0.035	-0.023	23.304	0.014	0.014	0.000	0.000	0.000	0.000
11	B	840	SER	0	0.014	0.025	26.450	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	841	ARG	1	0.939	0.940	26.686	0.077	0.077	0.000	0.000	0.000	0.000
13	B	842	ASP	-1	-0.818	-0.901	32.670	-0.041	-0.041	0.000	0.000	0.000	0.000
14	B	843	THR	0	-0.081	-0.035	35.642	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	844	LYS	1	0.921	0.937	37.191	0.050	0.050	0.000	0.000	0.000	0.000
16	B	845	LEU	0	-0.050	-0.030	38.422	0.003	0.003	0.000	0.000	0.000	0.000
17	B	846	GLY	0	0.058	0.041	40.199	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	847	PRO	0	0.018	0.012	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	848	GLU	-1	-0.830	-0.907	31.046	-0.088	-0.088	0.000	0.000	0.000	0.000
20	B	849	GLU	-1	-0.933	-0.957	33.347	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	850	ILE	0	-0.045	-0.042	27.015	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	851	THR	0	0.010	0.012	30.186	0.006	0.006	0.000	0.000	0.000	0.000
23	B	852	ALA	0	0.108	0.025	30.267	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	853	ASP	-1	-0.999	-0.985	31.481	-0.080	-0.080	0.000	0.000	0.000	0.000
25	B	854	ILE	0	-0.036	0.011	28.812	0.000	0.000	0.000	0.000	0.000	0.000
26	B	855	PRO	0	0.024	0.026	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	856	ASN	0	-0.056	-0.059	33.089	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	857	VAL	0	0.005	0.009	29.333	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	858	GLY	0	-0.001	0.003	30.968	0.007	0.007	0.000	0.000	0.000	0.000
30	B	859	GLU	-1	-0.854	-0.945	31.060	-0.105	-0.105	0.000	0.000	0.000	0.000
31	B	860	ALA	0	-0.046	-0.022	28.099	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	861	ALA	0	-0.012	-0.012	26.188	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	862	LEU	0	0.054	0.019	26.741	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	863	SER	0	-0.029	0.005	28.620	0.002	0.002	0.000	0.000	0.000	0.000
35	B	864	LYS	1	0.825	0.900	23.609	0.169	0.169	0.000	0.000	0.000	0.000
36	B	865	LEU	0	-0.014	0.016	24.490	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	866	ASP	-1	-0.733	-0.846	26.982	-0.081	-0.081	0.000	0.000	0.000	0.000
38	B	867	GLU	-1	-0.910	-0.970	29.073	-0.055	-0.055	0.000	0.000	0.000	0.000
39	B	868	SER	0	-0.079	-0.067	29.540	0.002	0.002	0.000	0.000	0.000	0.000
40	B	869	GLY	0	-0.029	-0.005	28.859	0.000	0.000	0.000	0.000	0.000	0.000
41	B	870	ILE	0	-0.085	-0.042	23.537	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	871	VAL	0	0.023	0.022	19.717	0.002	0.002	0.000	0.000	0.000	0.000
43	B	872	TYR	0	0.006	-0.001	23.054	0.018	0.018	0.000	0.000	0.000	0.000
44	B	873	ILE	0	0.004	-0.011	19.633	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	874	GLY	0	-0.021	-0.015	18.396	0.017	0.017	0.000	0.000	0.000	0.000
46	B	875	ALA	0	-0.054	-0.009	19.292	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	876	GLU	-1	-0.894	-0.968	15.313	-0.444	-0.444	0.000	0.000	0.000	0.000
48	B	877	VAL	0	-0.063	-0.011	15.028	0.011	0.011	0.000	0.000	0.000	0.000
49	B	878	THR	0	-0.001	-0.018	14.805	-0.131	-0.131	0.000	0.000	0.000	0.000
50	B	879	GLY	0	-0.019	-0.012	15.115	0.041	0.041	0.000	0.000	0.000	0.000
51	B	880	GLY	0	-0.044	-0.029	16.268	0.032	0.032	0.000	0.000	0.000	0.000
52	B	881	ASP	-1	-0.824	-0.919	18.983	-0.299	-0.299	0.000	0.000	0.000	0.000
53	B	882	ILE	0	-0.011	-0.017	20.030	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	883	LEU	0	-0.025	-0.007	16.399	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	884	VAL	0	0.019	-0.004	20.901	0.022	0.022	0.000	0.000	0.000	0.000
56	B	885	GLY	0	0.039	-0.002	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	886	LYS	1	0.772	0.898	26.874	0.122	0.122	0.000	0.000	0.000	0.000
58	B	887	VAL	0	0.049	0.026	28.913	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	888	THR	0	-0.049	-0.026	32.032	0.002	0.002	0.000	0.000	0.000	0.000
60	B	889	PRO	0	0.087	0.066	34.087	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	890	LYS	1	0.850	0.924	37.232	0.081	0.081	0.000	0.000	0.000	0.000
62	B	891	GLY	0	0.022	0.012	39.041	0.000	0.000	0.000	0.000	0.000	0.000
63	B	892	GLU	-1	-0.837	-0.939	42.424	-0.053	-0.053	0.000	0.000	0.000	0.000
64	B	893	THR	0	-0.057	-0.038	43.196	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	894	GLN	0	-0.042	-0.018	39.466	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	895	LEU	0	-0.080	-0.010	41.418	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	896	THR	0	0.013	0.023	42.111	0.004	0.004	0.000	0.000	0.000	0.000
68	B	897	PRO	0	0.013	-0.008	44.750	0.002	0.002	0.000	0.000	0.000	0.000
69	B	898	GLU	-1	-0.877	-0.952	45.214	-0.066	-0.066	0.000	0.000	0.000	0.000
70	B	899	GLU	-1	-0.801	-0.921	41.270	-0.079	-0.079	0.000	0.000	0.000	0.000
71	B	900	LYS	1	0.888	0.935	45.216	0.056	0.056	0.000	0.000	0.000	0.000
72	B	901	LEU	0	0.007	0.018	48.064	0.003	0.003	0.000	0.000	0.000	0.000
73	B	902	LEU	0	0.025	0.004	43.910	0.002	0.002	0.000	0.000	0.000	0.000
74	B	903	ARG	1	0.943	0.980	46.040	0.053	0.053	0.000	0.000	0.000	0.000
75	B	904	ALA	0	-0.040	-0.022	47.519	0.002	0.002	0.000	0.000	0.000	0.000
76	B	905	ILE	0	-0.079	-0.025	49.883	0.002	0.002	0.000	0.000	0.000	0.000
77	B	906	PHE	0	-0.033	-0.023	46.985	0.001	0.001	0.000	0.000	0.000	0.000
78	B	907	GLY	0	0.015	0.025	48.621	0.001	0.001	0.000	0.000	0.000	0.000
79	B	908	GLU	-1	-0.963	-1.001	46.207	-0.047	-0.047	0.000	0.000	0.000	0.000
80	B	909	LYS	1	0.901	0.958	42.822	0.048	0.048	0.000	0.000	0.000	0.000
81	B	910	ALA	0	0.022	0.039	42.581	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	911	SER	0	-0.034	-0.030	40.694	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	912	ASP	-1	-0.902	-0.954	40.654	-0.059	-0.059	0.000	0.000	0.000	0.000
84	B	913	VAL	0	0.052	0.024	35.853	0.000	0.000	0.000	0.000	0.000	0.000
85	B	914	LYS	1	0.890	0.935	32.971	0.096	0.096	0.000	0.000	0.000	0.000
86	B	915	ASP	-1	-0.755	-0.846	28.355	-0.151	-0.151	0.000	0.000	0.000	0.000
87	B	916	SER	0	-0.087	-0.047	28.121	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	917	SER	0	0.026	-0.015	25.520	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	918	LEU	0	-0.048	-0.010	18.713	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	919	ARG	1	0.875	0.929	20.412	0.196	0.196	0.000	0.000	0.000	0.000
91	B	920	VAL	0	0.003	0.018	14.178	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	921	PRO	0	-0.012	0.002	13.679	0.015	0.015	0.000	0.000	0.000	0.000
93	B	922	ASN	0	0.057	0.006	15.144	-0.032	-0.032	0.000	0.000	0.000	0.000
94	B	923	GLY	0	-0.037	-0.012	12.927	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	924	VAL	0	-0.012	0.007	9.337	-0.129	-0.129	0.000	0.000	0.000	0.000
96	B	925	SER	0	0.001	-0.024	9.856	0.155	0.155	0.000	0.000	0.000	0.000
97	B	926	GLY	0	-0.019	-0.009	9.594	-0.294	-0.294	0.000	0.000	0.000	0.000
98	B	927	THR	0	0.019	0.020	11.411	0.087	0.087	0.000	0.000	0.000	0.000
99	B	928	VAL	0	-0.044	-0.008	13.688	0.006	0.006	0.000	0.000	0.000	0.000
100	B	929	ILE	0	-0.019	-0.013	12.531	0.024	0.024	0.000	0.000	0.000	0.000
101	B	930	ASP	-1	-0.852	-0.938	16.528	0.037	0.037	0.000	0.000	0.000	0.000
102	B	931	VAL	0	-0.052	-0.014	18.399	-0.033	-0.033	0.000	0.000	0.000	0.000
103	B	932	GLN	0	0.009	0.005	21.100	0.020	0.020	0.000	0.000	0.000	0.000
104	B	933	VAL	0	-0.013	-0.007	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	934	PHE	0	-0.001	0.006	23.514	0.011	0.011	0.000	0.000	0.000	0.000
106	B	935	THR	0	-0.054	-0.045	28.365	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	936	ARG	1	0.911	0.968	31.914	0.023	0.023	0.000	0.000	0.000	0.000
108	B	937	ASP	-1	-0.934	-0.967	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	938	GLY	0	0.024	0.006	37.704	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	939	VAL	0	-0.093	-0.043	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	940	GLU	-1	-0.948	-0.965	38.035	-0.029	-0.029	0.000	0.000	0.000	0.000
112	B	941	LYS	1	0.893	0.948	34.010	0.008	0.008	0.000	0.000	0.000	0.000
113	B	942	ASP	-1	-0.763	-0.862	32.700	-0.047	-0.047	0.000	0.000	0.000	0.000
114	B	943	LYS	1	0.961	0.971	35.733	0.044	0.044	0.000	0.000	0.000	0.000
115	B	944	ARG	1	0.901	0.939	24.961	0.073	0.073	0.000	0.000	0.000	0.000
116	B	945	ALA	0	-0.023	-0.014	31.889	0.005	0.005	0.000	0.000	0.000	0.000
117	B	946	LEU	0	0.022	0.024	32.853	0.007	0.007	0.000	0.000	0.000	0.000
118	B	947	GLU	-1	-0.847	-0.920	33.997	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	948	ILE	0	-0.022	-0.009	28.541	0.006	0.006	0.000	0.000	0.000	0.000
120	B	949	GLU	-1	-0.858	-0.948	32.666	0.006	0.006	0.000	0.000	0.000	0.000
121	B	950	GLU	-1	-0.980	-0.991	35.152	0.000	0.000	0.000	0.000	0.000	0.000
122	B	951	MET	0	-0.084	-0.060	31.745	0.006	0.006	0.000	0.000	0.000	0.000
123	B	952	GLN	0	0.008	-0.008	29.609	0.005	0.005	0.000	0.000	0.000	0.000
124	B	953	LEU	0	-0.006	0.007	34.333	0.006	0.006	0.000	0.000	0.000	0.000
125	B	954	LYS	1	0.924	0.969	37.459	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	955	GLN	0	0.011	0.002	31.892	0.002	0.002	0.000	0.000	0.000	0.000
127	B	956	ALA	0	0.059	0.036	36.361	0.003	0.003	0.000	0.000	0.000	0.000
128	B	957	LYS	1	0.946	0.981	37.576	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	958	LYS	1	0.931	0.967	37.358	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	959	ASP	-1	-0.870	-0.942	35.280	0.057	0.057	0.000	0.000	0.000	0.000
131	B	960	LEU	0	0.020	0.015	38.539	0.002	0.002	0.000	0.000	0.000	0.000
132	B	961	SER	0	-0.118	-0.052	42.009	0.000	0.000	0.000	0.000	0.000	0.000
133	B	962	GLU	-1	-0.902	-0.953	37.351	0.057	0.057	0.000	0.000	0.000	0.000
134	B	963	GLU	-1	-0.865	-0.945	39.294	0.059	0.059	0.000	0.000	0.000	0.000
135	B	964	LEU	0	-0.003	-0.013	42.339	0.000	0.000	0.000	0.000	0.000	0.000
136	B	965	GLN	0	-0.047	-0.019	44.828	0.000	0.000	0.000	0.000	0.000	0.000
137	B	966	ILE	0	-0.029	-0.018	40.927	0.000	0.000	0.000	0.000	0.000	0.000
138	B	967	LEU	0	-0.017	-0.001	45.456	0.000	0.000	0.000	0.000	0.000	0.000
139	B	968	GLU	-1	-0.903	-0.959	47.541	0.034	0.034	0.000	0.000	0.000	0.000
140	B	969	ALA	0	-0.043	-0.022	48.136	0.000	0.000	0.000	0.000	0.000	0.000
141	B	970	GLY	0	0.012	0.019	48.994	0.000	0.000	0.000	0.000	0.000	0.000
142	B	971	LEU	0	0.048	0.028	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	972	PHE	0	0.017	-0.007	52.447	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	973	SER	0	-0.085	-0.046	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	974	ARG	1	0.939	0.965	54.352	-0.044	-0.044	0.000	0.000	0.000	0.000
146	B	975	ILE	0	0.042	0.043	55.981	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	976	ARG	1	1.006	1.010	58.307	-0.034	-0.034	0.000	0.000	0.000	0.000
148	B	977	ALA	0	-0.064	-0.012	58.143	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	978	VAL	0	-0.018	-0.028	59.607	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	979	LEU	0	0.025	0.027	61.737	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	980	VAL	0	-0.053	-0.057	63.406	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	981	ALA	0	-0.038	-0.030	64.070	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	982	GLY	0	0.026	0.008	65.811	0.000	0.000	0.000	0.000	0.000	0.000
154	B	983	GLY	0	0.033	0.031	68.024	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	984	VAL	0	-0.065	-0.004	67.166	0.000	0.000	0.000	0.000	0.000	0.000
156	B	985	GLU	-1	-0.862	-0.947	67.478	0.022	0.022	0.000	0.000	0.000	0.000
157	B	986	ALA	0	-0.043	-0.043	65.896	0.000	0.000	0.000	0.000	0.000	0.000
158	B	987	GLU	-1	-0.968	-0.970	65.261	0.024	0.024	0.000	0.000	0.000	0.000
159	B	988	LYS	1	0.894	0.957	66.326	-0.020	-0.020	0.000	0.000	0.000	0.000
160	B	989	LEU	0	0.047	0.010	62.495	0.000	0.000	0.000	0.000	0.000	0.000
161	B	990	ASP	-1	-0.982	-0.990	61.288	0.027	0.027	0.000	0.000	0.000	0.000
162	B	991	LYS	1	0.948	0.980	61.766	-0.021	-0.021	0.000	0.000	0.000	0.000
163	B	992	LEU	0	-0.036	-0.001	63.065	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	993	PRO	0	0.042	0.028	60.616	0.001	0.001	0.000	0.000	0.000	0.000
165	B	994	ARG	1	0.978	0.980	54.583	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	995	ASP	-1	-0.878	-0.940	58.588	0.024	0.024	0.000	0.000	0.000	0.000
167	B	996	ARG	1	0.879	0.935	59.801	-0.022	-0.022	0.000	0.000	0.000	0.000
168	B	997	TRP	0	-0.059	-0.062	58.791	0.001	0.001	0.000	0.000	0.000	0.000
169	B	998	LEU	0	0.001	-0.009	57.807	0.000	0.000	0.000	0.000	0.000	0.000
170	B	999	GLU	-1	-0.954	-0.946	61.967	0.021	0.021	0.000	0.000	0.000	0.000
171	B	1000	LEU	0	-0.060	-0.014	65.570	0.000	0.000	0.000	0.000	0.000	0.000
172	B	1001	GLY	0	0.049	0.029	66.360	0.001	0.001	0.000	0.000	0.000	0.000
173	B	1002	LEU	0	-0.055	-0.031	66.501	0.000	0.000	0.000	0.000	0.000	0.000
174	B	1003	THR	0	-0.056	-0.036	69.563	0.000	0.000	0.000	0.000	0.000	0.000
175	B	1004	ASP	-1	-0.965	-0.963	71.126	0.025	0.025	0.000	0.000	0.000	0.000
176	B	1005	GLU	-1	-0.811	-0.927	68.835	0.030	0.030	0.000	0.000	0.000	0.000
177	B	1006	GLU	-1	-0.944	-0.967	65.779	0.032	0.032	0.000	0.000	0.000	0.000
178	B	1007	LYS	1	0.860	0.923	64.536	-0.030	-0.030	0.000	0.000	0.000	0.000
179	B	1008	GLN	0	0.037	0.014	64.697	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1009	ASN	0	0.040	0.011	63.662	0.000	0.000	0.000	0.000	0.000	0.000
181	B	1010	GLN	0	-0.092	-0.047	60.424	0.001	0.001	0.000	0.000	0.000	0.000
182	B	1011	LEU	0	-0.008	-0.011	59.726	0.001	0.001	0.000	0.000	0.000	0.000
183	B	1012	GLU	-1	-0.921	-0.945	61.007	0.029	0.029	0.000	0.000	0.000	0.000
184	B	1013	GLN	0	0.015	0.001	56.881	0.002	0.002	0.000	0.000	0.000	0.000
185	B	1014	LEU	0	-0.045	-0.012	55.124	0.001	0.001	0.000	0.000	0.000	0.000
186	B	1015	ALA	0	0.004	0.013	55.573	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1016	GLU	-1	-0.896	-0.949	56.316	0.034	0.034	0.000	0.000	0.000	0.000
188	B	1017	GLN	0	-0.019	-0.022	52.101	0.000	0.000	0.000	0.000	0.000	0.000
189	B	1018	TYR	0	0.000	-0.007	51.681	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1019	ASP	-1	-0.906	-0.943	51.545	0.031	0.031	0.000	0.000	0.000	0.000
191	B	1020	GLU	-1	-0.968	-0.974	50.730	0.042	0.042	0.000	0.000	0.000	0.000
192	B	1021	LEU	0	-0.016	-0.022	46.684	0.002	0.002	0.000	0.000	0.000	0.000
193	B	1022	LYS	1	0.950	0.970	47.514	-0.029	-0.029	0.000	0.000	0.000	0.000
194	B	1023	HIS	0	-0.031	-0.016	48.046	0.000	0.000	0.000	0.000	0.000	0.000
195	B	1024	GLU	-1	-0.921	-0.970	45.593	0.045	0.045	0.000	0.000	0.000	0.000
196	B	1025	PHE	0	-0.054	-0.027	41.155	0.002	0.002	0.000	0.000	0.000	0.000
197	B	1026	GLU	-1	-0.898	-0.956	43.558	0.031	0.031	0.000	0.000	0.000	0.000
198	B	1027	LYS	1	0.885	0.952	44.793	-0.039	-0.039	0.000	0.000	0.000	0.000
199	B	1028	LYS	1	0.913	0.958	36.685	-0.061	-0.061	0.000	0.000	0.000	0.000
200	B	1029	LEU	0	-0.025	-0.015	40.406	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1030	GLU	-1	-0.846	-0.898	41.110	0.023	0.023	0.000	0.000	0.000	0.000
202	B	1031	ALA	0	-0.031	-0.014	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	1032	LYS	1	0.925	0.962	34.974	-0.055	-0.055	0.000	0.000	0.000	0.000
204	B	1033	ARG	1	0.904	0.934	37.434	-0.024	-0.024	0.000	0.000	0.000	0.000
205	B	1034	ARG	1	0.938	0.975	38.737	-0.029	-0.029	0.000	0.000	0.000	0.000
206	B	1035	LYS	1	0.890	0.928	32.906	-0.055	-0.055	0.000	0.000	0.000	0.000
207	B	1036	ILE	0	-0.028	0.006	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	1037	THR	0	0.006	0.004	35.247	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	1038	GLN	0	-0.111	-0.028	35.682	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	1039	GLY	0	0.020	0.012	35.209	0.000	0.000	0.000	0.000	0.000	0.000
211	B	1040	ASP	-1	-0.849	-0.933	30.327	0.007	0.007	0.000	0.000	0.000	0.000
212	B	1041	ASP	-1	-0.964	-0.994	32.651	0.007	0.007	0.000	0.000	0.000	0.000
213	B	1042	LEU	0	-0.049	-0.013	28.583	0.000	0.000	0.000	0.000	0.000	0.000
214	B	1043	ALA	0	0.032	0.000	30.170	0.001	0.001	0.000	0.000	0.000	0.000
215	B	1044	PRO	0	-0.004	0.009	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	1045	GLY	0	0.010	-0.004	34.153	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	1046	VAL	0	-0.020	-0.009	29.307	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	1047	LEU	0	-0.024	-0.003	32.162	0.007	0.007	0.000	0.000	0.000	0.000
219	B	1048	LYS	1	0.994	0.987	29.772	0.054	0.054	0.000	0.000	0.000	0.000
220	B	1049	ILE	0	-0.051	-0.025	23.876	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	1050	VAL	0	0.037	0.027	22.686	0.009	0.009	0.000	0.000	0.000	0.000
222	B	1051	LYS	1	0.906	0.955	19.444	-0.015	-0.015	0.000	0.000	0.000	0.000
223	B	1052	VAL	0	0.055	0.025	16.338	0.013	0.013	0.000	0.000	0.000	0.000
224	B	1053	TYR	0	-0.055	-0.025	14.743	-0.013	-0.013	0.000	0.000	0.000	0.000
225	B	1054	LEU	0	0.028	0.018	11.582	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1055	ALA	0	-0.011	0.002	9.454	0.000	0.000	0.000	0.000	0.000	0.000
227	B	1056	VAL	0	0.010	0.013	6.213	-0.142	-0.142	0.000	0.000	0.000	0.000
228	B	1057	LYS	1	0.967	0.977	4.127	-0.126	0.090	0.001	-0.100	-0.118	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:830:MET)