FMO DATABASE

FMODB ID: K92V3

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	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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2233280.882584
FMO2-HF: Nuclear repulsion	2145866.675588
FMO2-HF: Total energy	-87414.206996
FMO2-MP2: Total energy	-87672.971721

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.
-0.202	1.647	-0.016	-0.857	-0.978	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 : -0.020 / q_NPA : -0.026

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	-0.069	-0.027	3.809	1.762	3.490	-0.016	-0.789	-0.924	0.001
4	B	833	ILE	0	0.033	0.017	6.218	-0.358	-0.358	0.000	0.000	0.000	0.000
5	B	834	GLN	0	0.020	0.011	9.190	0.072	0.072	0.000	0.000	0.000	0.000
6	B	835	GLU	-1	-0.784	-0.851	10.670	-0.044	-0.044	0.000	0.000	0.000	0.000
7	B	836	LEU	0	-0.041	-0.013	13.267	-0.027	-0.027	0.000	0.000	0.000	0.000
8	B	837	ALA	0	0.009	-0.008	16.668	0.031	0.031	0.000	0.000	0.000	0.000
9	B	838	CYS	0	-0.047	0.003	20.461	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	839	VAL	0	-0.006	-0.016	23.751	0.015	0.015	0.000	0.000	0.000	0.000
11	B	840	SER	0	0.039	0.030	26.979	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	841	ARG	1	0.938	0.943	26.797	0.103	0.103	0.000	0.000	0.000	0.000
13	B	842	ASP	-1	-0.829	-0.916	33.267	-0.051	-0.051	0.000	0.000	0.000	0.000
14	B	843	THR	0	-0.044	-0.015	35.479	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	844	LYS	1	0.908	0.933	37.262	0.060	0.060	0.000	0.000	0.000	0.000
16	B	845	LEU	0	-0.031	-0.013	39.038	0.002	0.002	0.000	0.000	0.000	0.000
17	B	846	GLY	0	0.034	0.024	40.351	0.000	0.000	0.000	0.000	0.000	0.000
18	B	847	PRO	0	0.013	0.006	37.259	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	848	GLU	-1	-0.825	-0.888	31.112	-0.106	-0.106	0.000	0.000	0.000	0.000
20	B	849	GLU	-1	-0.923	-0.957	33.747	-0.067	-0.067	0.000	0.000	0.000	0.000
21	B	850	ILE	0	-0.047	-0.033	27.317	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	851	THR	0	0.038	0.020	30.437	0.008	0.008	0.000	0.000	0.000	0.000
23	B	852	ALA	0	0.047	0.008	30.627	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	853	ASP	-1	-0.991	-0.975	31.853	-0.087	-0.087	0.000	0.000	0.000	0.000
25	B	854	ILE	0	-0.007	0.000	29.549	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	855	PRO	0	0.023	0.024	33.589	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	856	ASN	0	-0.065	-0.062	33.453	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	857	VAL	0	0.003	0.015	29.268	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	858	GLY	0	0.025	0.015	30.805	0.009	0.009	0.000	0.000	0.000	0.000
30	B	859	GLU	-1	-0.880	-0.956	30.702	-0.112	-0.112	0.000	0.000	0.000	0.000
31	B	860	ALA	0	-0.040	-0.022	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	861	ALA	0	0.002	0.000	26.196	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	862	LEU	0	0.071	0.031	26.779	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	863	SER	0	-0.009	0.010	29.180	0.001	0.001	0.000	0.000	0.000	0.000
35	B	864	LYS	1	0.814	0.896	23.160	0.175	0.175	0.000	0.000	0.000	0.000
36	B	865	LEU	0	-0.020	0.006	24.794	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	866	ASP	-1	-0.735	-0.839	27.120	-0.088	-0.088	0.000	0.000	0.000	0.000
38	B	867	GLU	-1	-0.823	-0.922	29.390	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	868	SER	0	-0.071	-0.038	29.794	0.002	0.002	0.000	0.000	0.000	0.000
40	B	869	GLY	0	0.002	0.011	29.023	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	870	ILE	0	-0.069	-0.033	23.873	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	871	VAL	0	0.007	0.011	19.978	0.003	0.003	0.000	0.000	0.000	0.000
43	B	872	TYR	0	-0.023	-0.025	23.015	0.015	0.015	0.000	0.000	0.000	0.000
44	B	873	ILE	0	-0.014	-0.007	19.219	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	874	GLY	0	-0.013	-0.008	18.511	0.021	0.021	0.000	0.000	0.000	0.000
46	B	875	ALA	0	-0.035	-0.005	18.890	-0.019	-0.019	0.000	0.000	0.000	0.000
47	B	876	GLU	-1	-0.825	-0.896	13.135	-0.704	-0.704	0.000	0.000	0.000	0.000
48	B	877	VAL	0	-0.027	-0.004	15.299	0.039	0.039	0.000	0.000	0.000	0.000
49	B	878	THR	0	-0.024	-0.046	14.639	-0.102	-0.102	0.000	0.000	0.000	0.000
50	B	879	GLY	0	0.002	0.002	15.590	0.048	0.048	0.000	0.000	0.000	0.000
51	B	880	GLY	0	-0.021	-0.015	16.836	0.033	0.033	0.000	0.000	0.000	0.000
52	B	881	ASP	-1	-0.840	-0.912	18.913	-0.308	-0.308	0.000	0.000	0.000	0.000
53	B	882	ILE	0	-0.040	-0.023	20.348	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	883	LEU	0	-0.022	-0.012	16.790	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	884	VAL	0	-0.007	-0.016	21.219	0.020	0.020	0.000	0.000	0.000	0.000
56	B	885	GLY	0	0.031	0.009	24.354	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	886	LYS	1	0.785	0.868	27.097	0.136	0.136	0.000	0.000	0.000	0.000
58	B	887	VAL	0	0.052	0.043	29.330	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	888	THR	0	-0.028	-0.009	32.181	0.002	0.002	0.000	0.000	0.000	0.000
60	B	889	PRO	0	0.066	0.036	34.395	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	890	LYS	1	0.763	0.872	37.393	0.085	0.085	0.000	0.000	0.000	0.000
62	B	891	GLY	0	0.050	0.021	39.381	0.001	0.001	0.000	0.000	0.000	0.000
63	B	892	GLU	-1	-0.742	-0.871	42.864	-0.060	-0.060	0.000	0.000	0.000	0.000
64	B	893	THR	0	-0.069	-0.036	43.677	0.000	0.000	0.000	0.000	0.000	0.000
65	B	894	GLN	0	-0.035	-0.016	39.469	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	895	LEU	0	-0.041	0.020	41.387	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	896	THR	0	0.004	-0.022	42.192	0.003	0.003	0.000	0.000	0.000	0.000
68	B	897	PRO	0	0.009	-0.009	44.888	0.002	0.002	0.000	0.000	0.000	0.000
69	B	898	GLU	-1	-0.829	-0.895	45.579	-0.070	-0.070	0.000	0.000	0.000	0.000
70	B	899	GLU	-1	-0.799	-0.899	41.063	-0.085	-0.085	0.000	0.000	0.000	0.000
71	B	900	LYS	1	0.803	0.888	45.280	0.064	0.064	0.000	0.000	0.000	0.000
72	B	901	LEU	0	-0.003	0.008	48.109	0.003	0.003	0.000	0.000	0.000	0.000
73	B	902	LEU	0	0.005	-0.010	43.991	0.002	0.002	0.000	0.000	0.000	0.000
74	B	903	ARG	1	0.852	0.923	45.430	0.060	0.060	0.000	0.000	0.000	0.000
75	B	904	ALA	0	-0.039	-0.017	47.813	0.002	0.002	0.000	0.000	0.000	0.000
76	B	905	ILE	0	-0.084	-0.034	50.405	0.002	0.002	0.000	0.000	0.000	0.000
77	B	906	PHE	0	-0.026	-0.015	47.017	0.001	0.001	0.000	0.000	0.000	0.000
78	B	907	GLY	0	0.032	0.032	48.631	0.001	0.001	0.000	0.000	0.000	0.000
79	B	908	GLU	-1	-0.878	-0.945	46.290	-0.054	-0.054	0.000	0.000	0.000	0.000
80	B	909	LYS	1	0.837	0.869	42.988	0.054	0.054	0.000	0.000	0.000	0.000
81	B	910	ALA	0	0.000	0.027	42.403	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	911	SER	0	0.017	-0.007	41.097	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	912	ASP	-1	-0.877	-0.913	41.571	-0.065	-0.065	0.000	0.000	0.000	0.000
84	B	913	VAL	0	0.017	0.012	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	914	LYS	1	0.910	0.955	33.748	0.103	0.103	0.000	0.000	0.000	0.000
86	B	915	ASP	-1	-0.702	-0.819	28.399	-0.164	-0.164	0.000	0.000	0.000	0.000
87	B	916	SER	0	-0.069	-0.051	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	917	SER	0	-0.034	-0.047	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	918	LEU	0	-0.026	0.004	19.014	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	919	ARG	1	0.858	0.908	20.433	0.222	0.222	0.000	0.000	0.000	0.000
91	B	920	VAL	0	0.007	0.018	14.324	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	921	PRO	0	-0.001	-0.004	14.052	0.013	0.013	0.000	0.000	0.000	0.000
93	B	922	ASN	0	0.032	0.002	15.049	-0.039	-0.039	0.000	0.000	0.000	0.000
94	B	923	GLY	0	-0.026	-0.004	12.908	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	924	VAL	0	-0.003	0.009	9.028	-0.151	-0.151	0.000	0.000	0.000	0.000
96	B	925	SER	0	0.018	-0.008	9.895	0.211	0.211	0.000	0.000	0.000	0.000
97	B	926	GLY	0	-0.017	-0.006	9.743	-0.332	-0.332	0.000	0.000	0.000	0.000
98	B	927	THR	0	0.018	0.029	11.548	0.103	0.103	0.000	0.000	0.000	0.000
99	B	928	VAL	0	0.011	0.002	13.621	-0.013	-0.013	0.000	0.000	0.000	0.000
100	B	929	ILE	0	-0.046	-0.032	12.283	0.035	0.035	0.000	0.000	0.000	0.000
101	B	930	ASP	-1	-0.807	-0.908	16.237	0.010	0.010	0.000	0.000	0.000	0.000
102	B	931	VAL	0	-0.055	-0.023	18.614	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	932	GLN	0	-0.058	-0.023	21.368	0.021	0.021	0.000	0.000	0.000	0.000
104	B	933	VAL	0	-0.011	-0.009	23.382	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	934	PHE	0	0.005	0.015	23.543	0.010	0.010	0.000	0.000	0.000	0.000
106	B	935	THR	0	-0.054	-0.054	28.842	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	936	ARG	1	0.854	0.942	32.338	0.036	0.036	0.000	0.000	0.000	0.000
108	B	937	ASP	-1	-0.857	-0.929	34.936	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	938	GLY	0	0.011	0.005	38.127	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	939	VAL	0	-0.081	-0.034	35.400	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	940	GLU	-1	-0.942	-0.966	38.108	-0.037	-0.037	0.000	0.000	0.000	0.000
112	B	941	LYS	1	0.812	0.898	34.840	0.008	0.008	0.000	0.000	0.000	0.000
113	B	942	ASP	-1	-0.766	-0.876	32.919	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	943	LYS	1	0.830	0.897	35.725	0.051	0.051	0.000	0.000	0.000	0.000
115	B	944	ARG	1	0.905	0.943	25.141	0.086	0.086	0.000	0.000	0.000	0.000
116	B	945	ALA	0	-0.009	-0.001	32.231	0.005	0.005	0.000	0.000	0.000	0.000
117	B	946	LEU	0	0.022	0.011	33.149	0.007	0.007	0.000	0.000	0.000	0.000
118	B	947	GLU	-1	-0.888	-0.954	34.226	-0.032	-0.032	0.000	0.000	0.000	0.000
119	B	948	ILE	0	-0.034	-0.015	28.774	0.006	0.006	0.000	0.000	0.000	0.000
120	B	949	GLU	-1	-0.841	-0.924	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	950	GLU	-1	-0.820	-0.890	35.283	0.004	0.004	0.000	0.000	0.000	0.000
122	B	951	MET	0	0.008	0.000	31.395	0.007	0.007	0.000	0.000	0.000	0.000
123	B	952	GLN	0	0.038	0.012	30.326	0.008	0.008	0.000	0.000	0.000	0.000
124	B	953	LEU	0	-0.009	-0.005	34.525	0.006	0.006	0.000	0.000	0.000	0.000
125	B	954	LYS	1	0.741	0.853	37.306	0.000	0.000	0.000	0.000	0.000	0.000
126	B	955	GLN	0	-0.020	-0.012	30.841	0.002	0.002	0.000	0.000	0.000	0.000
127	B	956	ALA	0	0.018	0.016	36.234	0.003	0.003	0.000	0.000	0.000	0.000
128	B	957	LYS	1	0.941	0.967	37.807	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	958	LYS	1	0.801	0.881	36.405	-0.046	-0.046	0.000	0.000	0.000	0.000
130	B	959	ASP	-1	-0.828	-0.906	35.786	0.050	0.050	0.000	0.000	0.000	0.000
131	B	960	LEU	0	0.023	0.019	38.546	0.002	0.002	0.000	0.000	0.000	0.000
132	B	961	SER	0	-0.079	-0.045	41.848	0.000	0.000	0.000	0.000	0.000	0.000
133	B	962	GLU	-1	-0.753	-0.861	37.946	0.050	0.050	0.000	0.000	0.000	0.000
134	B	963	GLU	-1	-0.808	-0.890	38.973	0.058	0.058	0.000	0.000	0.000	0.000
135	B	964	LEU	0	0.032	0.008	42.463	0.000	0.000	0.000	0.000	0.000	0.000
136	B	965	GLN	0	-0.022	0.003	44.958	0.000	0.000	0.000	0.000	0.000	0.000
137	B	966	ILE	0	-0.031	-0.020	41.035	0.000	0.000	0.000	0.000	0.000	0.000
138	B	967	LEU	0	-0.011	0.004	45.461	0.000	0.000	0.000	0.000	0.000	0.000
139	B	968	GLU	-1	-0.877	-0.930	47.730	0.032	0.032	0.000	0.000	0.000	0.000
140	B	969	ALA	0	-0.031	-0.019	47.901	0.000	0.000	0.000	0.000	0.000	0.000
141	B	970	GLY	0	0.005	0.006	48.868	0.000	0.000	0.000	0.000	0.000	0.000
142	B	971	LEU	0	0.021	0.014	49.845	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	972	PHE	0	0.012	-0.007	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	973	SER	0	-0.085	-0.032	52.340	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	974	ARG	1	0.916	0.956	54.299	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	975	ILE	0	0.048	0.023	56.043	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	976	ARG	1	0.816	0.910	58.288	-0.032	-0.032	0.000	0.000	0.000	0.000
148	B	977	ALA	0	-0.020	-0.013	58.319	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	978	VAL	0	-0.022	-0.021	59.322	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	979	LEU	0	0.059	0.038	61.854	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	980	VAL	0	-0.004	-0.019	63.326	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	981	ALA	0	-0.048	-0.015	63.888	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	982	GLY	0	0.001	-0.024	65.801	0.000	0.000	0.000	0.000	0.000	0.000
154	B	983	GLY	0	0.021	0.033	68.046	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	984	VAL	0	-0.019	0.002	67.565	0.000	0.000	0.000	0.000	0.000	0.000
156	B	985	GLU	-1	-0.803	-0.903	68.128	0.021	0.021	0.000	0.000	0.000	0.000
157	B	986	ALA	0	-0.043	-0.025	66.199	0.000	0.000	0.000	0.000	0.000	0.000
158	B	987	GLU	-1	-0.855	-0.908	65.336	0.024	0.024	0.000	0.000	0.000	0.000
159	B	988	LYS	1	0.855	0.910	67.144	-0.021	-0.021	0.000	0.000	0.000	0.000
160	B	989	LEU	0	0.039	0.014	62.505	0.000	0.000	0.000	0.000	0.000	0.000
161	B	990	ASP	-1	-0.835	-0.908	60.744	0.028	0.028	0.000	0.000	0.000	0.000
162	B	991	LYS	1	0.745	0.872	61.396	-0.023	-0.023	0.000	0.000	0.000	0.000
163	B	992	LEU	0	-0.016	0.014	63.771	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	993	PRO	0	0.011	0.009	60.296	0.001	0.001	0.000	0.000	0.000	0.000
165	B	994	ARG	1	0.870	0.919	53.689	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	995	ASP	-1	-0.800	-0.899	58.657	0.022	0.022	0.000	0.000	0.000	0.000
167	B	996	ARG	1	0.779	0.868	59.713	-0.020	-0.020	0.000	0.000	0.000	0.000
168	B	997	TRP	0	-0.025	-0.024	58.012	0.001	0.001	0.000	0.000	0.000	0.000
169	B	998	LEU	0	0.014	0.005	57.884	0.000	0.000	0.000	0.000	0.000	0.000
170	B	999	GLU	-1	-0.868	-0.914	62.148	0.019	0.019	0.000	0.000	0.000	0.000
171	B	1000	LEU	0	-0.084	-0.028	65.508	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	1001	GLY	0	0.015	0.012	66.393	0.001	0.001	0.000	0.000	0.000	0.000
173	B	1002	LEU	0	-0.036	-0.021	65.891	0.000	0.000	0.000	0.000	0.000	0.000
174	B	1003	THR	0	-0.038	-0.027	69.341	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	1004	ASP	-1	-0.938	-0.958	70.626	0.023	0.023	0.000	0.000	0.000	0.000
176	B	1005	GLU	-1	-0.809	-0.895	68.710	0.028	0.028	0.000	0.000	0.000	0.000
177	B	1006	GLU	-1	-0.903	-0.967	65.272	0.030	0.030	0.000	0.000	0.000	0.000
178	B	1007	LYS	1	0.760	0.863	64.364	-0.028	-0.028	0.000	0.000	0.000	0.000
179	B	1008	GLN	0	0.026	0.009	64.199	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1009	ASN	0	0.031	0.010	63.995	0.000	0.000	0.000	0.000	0.000	0.000
181	B	1010	GLN	0	-0.036	-0.021	60.269	0.002	0.002	0.000	0.000	0.000	0.000
182	B	1011	LEU	0	-0.019	0.001	59.751	0.001	0.001	0.000	0.000	0.000	0.000
183	B	1012	GLU	-1	-0.826	-0.905	60.568	0.026	0.026	0.000	0.000	0.000	0.000
184	B	1013	GLN	0	-0.071	-0.036	57.415	0.001	0.001	0.000	0.000	0.000	0.000
185	B	1014	LEU	0	-0.046	-0.029	54.834	0.001	0.001	0.000	0.000	0.000	0.000
186	B	1015	ALA	0	0.015	0.009	55.748	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1016	GLU	-1	-0.910	-0.952	56.672	0.030	0.030	0.000	0.000	0.000	0.000
188	B	1017	GLN	0	0.001	-0.009	52.246	0.001	0.001	0.000	0.000	0.000	0.000
189	B	1018	TYR	0	-0.032	-0.011	51.463	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1019	ASP	-1	-0.818	-0.920	51.619	0.028	0.028	0.000	0.000	0.000	0.000
191	B	1020	GLU	-1	-0.962	-0.963	50.748	0.037	0.037	0.000	0.000	0.000	0.000
192	B	1021	LEU	0	-0.004	-0.014	46.761	0.001	0.001	0.000	0.000	0.000	0.000
193	B	1022	LYS	1	0.857	0.930	47.302	-0.026	-0.026	0.000	0.000	0.000	0.000
194	B	1023	HIS	0	0.027	0.029	47.978	0.000	0.000	0.000	0.000	0.000	0.000
195	B	1024	GLU	-1	-0.844	-0.911	45.363	0.034	0.034	0.000	0.000	0.000	0.000
196	B	1025	PHE	0	-0.046	-0.032	41.227	0.001	0.001	0.000	0.000	0.000	0.000
197	B	1026	GLU	-1	-0.889	-0.962	43.745	0.026	0.026	0.000	0.000	0.000	0.000
198	B	1027	LYS	1	0.792	0.879	44.952	-0.033	-0.033	0.000	0.000	0.000	0.000
199	B	1028	LYS	1	0.801	0.891	38.091	-0.056	-0.056	0.000	0.000	0.000	0.000
200	B	1029	LEU	0	-0.011	0.006	40.370	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1030	GLU	-1	-0.787	-0.856	41.140	0.016	0.016	0.000	0.000	0.000	0.000
202	B	1031	ALA	0	-0.053	-0.024	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	1032	LYS	1	0.866	0.929	34.649	-0.049	-0.049	0.000	0.000	0.000	0.000
204	B	1033	ARG	1	0.852	0.881	37.771	-0.018	-0.018	0.000	0.000	0.000	0.000
205	B	1034	ARG	1	0.910	0.965	39.135	-0.017	-0.017	0.000	0.000	0.000	0.000
206	B	1035	LYS	1	0.915	0.945	33.786	-0.042	-0.042	0.000	0.000	0.000	0.000
207	B	1036	ILE	0	-0.034	0.002	34.427	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	1037	THR	0	-0.014	-0.018	35.947	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	1038	GLN	0	-0.040	0.009	36.159	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1039	GLY	0	0.024	0.005	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	1040	ASP	-1	-0.859	-0.938	30.646	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	1041	ASP	-1	-0.945	-0.977	33.041	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	1042	LEU	0	-0.046	-0.014	29.172	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	1043	ALA	0	0.031	0.016	30.846	0.002	0.002	0.000	0.000	0.000	0.000
215	B	1044	PRO	0	0.011	-0.007	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	1045	GLY	0	0.016	0.011	34.471	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	1046	VAL	0	-0.053	-0.016	29.526	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	1047	LEU	0	-0.002	0.009	32.782	0.007	0.007	0.000	0.000	0.000	0.000
219	B	1048	LYS	1	0.914	0.947	30.398	0.061	0.061	0.000	0.000	0.000	0.000
220	B	1049	ILE	0	-0.042	-0.019	24.524	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	1050	VAL	0	0.026	0.019	23.124	0.009	0.009	0.000	0.000	0.000	0.000
222	B	1051	LYS	1	0.836	0.909	19.528	0.018	0.018	0.000	0.000	0.000	0.000
223	B	1052	VAL	0	0.027	0.004	16.895	0.009	0.009	0.000	0.000	0.000	0.000
224	B	1053	TYR	0	-0.065	-0.043	14.625	-0.019	-0.019	0.000	0.000	0.000	0.000
225	B	1054	LEU	0	0.026	0.013	11.414	0.009	0.009	0.000	0.000	0.000	0.000
226	B	1055	ALA	0	-0.010	-0.007	9.619	-0.040	-0.040	0.000	0.000	0.000	0.000
227	B	1056	VAL	0	-0.022	-0.001	6.160	-0.160	-0.160	0.000	0.000	0.000	0.000
228	B	1057	LYS	1	0.836	0.902	4.309	-0.304	-0.183	0.000	-0.068	-0.054	0.000

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