FMO DATABASE

FMODB ID: QYNLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2227771.830649
FMO2-HF: Nuclear repulsion	2140359.115137
FMO2-HF: Total energy	-87412.715512
FMO2-MP2: Total energy	-87671.599817

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.
-0.192	1.843	-0.018	-0.948	-1.068	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 : -0.015 / q_NPA : -0.022

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	-0.055	-0.016	3.848	1.598	3.491	-0.018	-0.885	-0.989	0.001
4	B	833	ILE	0	0.037	0.015	6.091	-0.399	-0.399	0.000	0.000	0.000	0.000
5	B	834	GLN	0	-0.012	-0.002	9.055	0.052	0.052	0.000	0.000	0.000	0.000
6	B	835	GLU	-1	-0.773	-0.849	10.619	-0.062	-0.062	0.000	0.000	0.000	0.000
7	B	836	LEU	0	-0.029	-0.009	13.386	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	837	ALA	0	0.006	0.005	16.598	0.025	0.025	0.000	0.000	0.000	0.000
9	B	838	CYS	0	-0.029	0.003	20.302	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	839	VAL	0	-0.027	-0.019	23.475	0.015	0.015	0.000	0.000	0.000	0.000
11	B	840	SER	0	0.063	0.037	26.597	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	841	ARG	1	0.907	0.944	26.566	0.106	0.106	0.000	0.000	0.000	0.000
13	B	842	ASP	-1	-0.824	-0.901	32.814	-0.054	-0.054	0.000	0.000	0.000	0.000
14	B	843	THR	0	-0.076	-0.039	35.837	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	844	LYS	1	0.927	0.942	37.362	0.062	0.062	0.000	0.000	0.000	0.000
16	B	845	LEU	0	-0.042	-0.025	38.745	0.003	0.003	0.000	0.000	0.000	0.000
17	B	846	GLY	0	0.057	0.040	40.389	0.000	0.000	0.000	0.000	0.000	0.000
18	B	847	PRO	0	0.005	0.001	37.136	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	848	GLU	-1	-0.799	-0.877	31.202	-0.108	-0.108	0.000	0.000	0.000	0.000
20	B	849	GLU	-1	-0.922	-0.955	33.551	-0.071	-0.071	0.000	0.000	0.000	0.000
21	B	850	ILE	0	-0.053	-0.043	27.288	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	851	THR	0	0.040	0.021	30.411	0.007	0.007	0.000	0.000	0.000	0.000
23	B	852	ALA	0	0.070	0.018	30.521	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	853	ASP	-1	-0.990	-0.979	31.745	-0.087	-0.087	0.000	0.000	0.000	0.000
25	B	854	ILE	0	-0.027	0.001	29.282	0.000	0.000	0.000	0.000	0.000	0.000
26	B	855	PRO	0	0.012	0.021	33.263	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	856	ASN	0	-0.053	-0.056	33.409	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	857	VAL	0	0.008	0.003	29.220	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	858	GLY	0	0.009	0.008	31.316	0.008	0.008	0.000	0.000	0.000	0.000
30	B	859	GLU	-1	-0.855	-0.942	31.400	-0.108	-0.108	0.000	0.000	0.000	0.000
31	B	860	ALA	0	-0.053	-0.029	28.507	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	861	ALA	0	-0.010	-0.011	26.523	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	862	LEU	0	0.060	0.027	27.059	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	863	SER	0	-0.018	0.012	29.119	0.002	0.002	0.000	0.000	0.000	0.000
35	B	864	LYS	1	0.823	0.897	23.534	0.176	0.176	0.000	0.000	0.000	0.000
36	B	865	LEU	0	-0.013	0.016	24.785	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	866	ASP	-1	-0.726	-0.846	27.245	-0.093	-0.093	0.000	0.000	0.000	0.000
38	B	867	GLU	-1	-0.859	-0.926	29.301	-0.062	-0.062	0.000	0.000	0.000	0.000
39	B	868	SER	0	-0.065	-0.035	29.798	0.002	0.002	0.000	0.000	0.000	0.000
40	B	869	GLY	0	-0.012	0.002	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	870	ILE	0	-0.077	-0.033	23.774	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	871	VAL	0	0.024	0.021	20.003	0.003	0.003	0.000	0.000	0.000	0.000
43	B	872	TYR	0	0.008	0.006	23.273	0.018	0.018	0.000	0.000	0.000	0.000
44	B	873	ILE	0	-0.008	-0.018	19.546	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	874	GLY	0	-0.014	-0.009	18.456	0.019	0.019	0.000	0.000	0.000	0.000
46	B	875	ALA	0	-0.048	-0.004	19.382	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	876	GLU	-1	-0.889	-0.963	13.685	-0.596	-0.596	0.000	0.000	0.000	0.000
48	B	877	VAL	0	-0.034	-0.001	15.205	0.013	0.013	0.000	0.000	0.000	0.000
49	B	878	THR	0	-0.025	-0.033	15.139	-0.092	-0.092	0.000	0.000	0.000	0.000
50	B	879	GLY	0	0.012	0.004	15.533	0.038	0.038	0.000	0.000	0.000	0.000
51	B	880	GLY	0	-0.039	-0.030	16.638	0.036	0.036	0.000	0.000	0.000	0.000
52	B	881	ASP	-1	-0.838	-0.913	19.239	-0.303	-0.303	0.000	0.000	0.000	0.000
53	B	882	ILE	0	-0.024	-0.024	20.350	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	883	LEU	0	-0.019	-0.002	16.662	0.000	0.000	0.000	0.000	0.000	0.000
55	B	884	VAL	0	0.007	-0.014	21.162	0.022	0.022	0.000	0.000	0.000	0.000
56	B	885	GLY	0	0.041	0.010	24.109	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	886	LYS	1	0.757	0.874	27.049	0.140	0.140	0.000	0.000	0.000	0.000
58	B	887	VAL	0	0.043	0.030	29.153	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	888	THR	0	-0.025	-0.010	32.198	0.002	0.002	0.000	0.000	0.000	0.000
60	B	889	PRO	0	0.067	0.063	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	890	LYS	1	0.797	0.883	37.660	0.088	0.088	0.000	0.000	0.000	0.000
62	B	891	GLY	0	0.023	0.012	39.300	0.000	0.000	0.000	0.000	0.000	0.000
63	B	892	GLU	-1	-0.726	-0.860	42.673	-0.061	-0.061	0.000	0.000	0.000	0.000
64	B	893	THR	0	-0.058	-0.039	43.500	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	894	GLN	0	-0.043	-0.018	39.542	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	895	LEU	0	-0.075	-0.003	41.709	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	896	THR	0	0.002	-0.029	42.322	0.003	0.003	0.000	0.000	0.000	0.000
68	B	897	PRO	0	0.017	0.002	45.062	0.002	0.002	0.000	0.000	0.000	0.000
69	B	898	GLU	-1	-0.843	-0.903	45.450	-0.070	-0.070	0.000	0.000	0.000	0.000
70	B	899	GLU	-1	-0.792	-0.902	41.317	-0.087	-0.087	0.000	0.000	0.000	0.000
71	B	900	LYS	1	0.825	0.900	45.534	0.064	0.064	0.000	0.000	0.000	0.000
72	B	901	LEU	0	0.000	0.012	48.369	0.003	0.003	0.000	0.000	0.000	0.000
73	B	902	LEU	0	0.026	0.001	44.130	0.002	0.002	0.000	0.000	0.000	0.000
74	B	903	ARG	1	0.869	0.926	45.816	0.060	0.060	0.000	0.000	0.000	0.000
75	B	904	ALA	0	-0.033	-0.016	47.820	0.002	0.002	0.000	0.000	0.000	0.000
76	B	905	ILE	0	-0.077	-0.028	50.297	0.002	0.002	0.000	0.000	0.000	0.000
77	B	906	PHE	0	-0.025	-0.017	46.970	0.001	0.001	0.000	0.000	0.000	0.000
78	B	907	GLY	0	0.018	0.027	48.913	0.001	0.001	0.000	0.000	0.000	0.000
79	B	908	GLU	-1	-0.897	-0.956	46.369	-0.054	-0.054	0.000	0.000	0.000	0.000
80	B	909	LYS	1	0.783	0.868	43.112	0.056	0.056	0.000	0.000	0.000	0.000
81	B	910	ALA	0	0.030	0.041	42.858	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	911	SER	0	-0.021	-0.021	40.990	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	912	ASP	-1	-0.838	-0.904	41.123	-0.067	-0.067	0.000	0.000	0.000	0.000
84	B	913	VAL	0	0.029	0.005	36.097	0.000	0.000	0.000	0.000	0.000	0.000
85	B	914	LYS	1	0.909	0.943	33.641	0.106	0.106	0.000	0.000	0.000	0.000
86	B	915	ASP	-1	-0.712	-0.817	28.799	-0.165	-0.165	0.000	0.000	0.000	0.000
87	B	916	SER	0	-0.082	-0.054	28.407	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	917	SER	0	-0.043	-0.053	25.791	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	918	LEU	0	-0.037	-0.009	19.107	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	919	ARG	1	0.857	0.916	20.710	0.214	0.214	0.000	0.000	0.000	0.000
91	B	920	VAL	0	-0.005	0.014	14.572	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	921	PRO	0	0.000	0.001	14.227	0.014	0.014	0.000	0.000	0.000	0.000
93	B	922	ASN	0	0.043	0.009	15.495	-0.027	-0.027	0.000	0.000	0.000	0.000
94	B	923	GLY	0	-0.029	-0.007	13.304	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	924	VAL	0	-0.010	-0.003	9.356	-0.123	-0.123	0.000	0.000	0.000	0.000
96	B	925	SER	0	0.025	-0.008	10.226	0.189	0.189	0.000	0.000	0.000	0.000
97	B	926	GLY	0	-0.024	-0.013	9.932	-0.300	-0.300	0.000	0.000	0.000	0.000
98	B	927	THR	0	0.012	0.023	11.704	0.083	0.083	0.000	0.000	0.000	0.000
99	B	928	VAL	0	-0.019	-0.005	13.867	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	929	ILE	0	-0.022	-0.014	12.518	0.030	0.030	0.000	0.000	0.000	0.000
101	B	930	ASP	-1	-0.827	-0.923	16.559	0.001	0.001	0.000	0.000	0.000	0.000
102	B	931	VAL	0	-0.061	-0.019	18.510	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	932	GLN	0	-0.025	-0.011	21.206	0.026	0.026	0.000	0.000	0.000	0.000
104	B	933	VAL	0	-0.011	-0.005	23.328	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	934	PHE	0	-0.007	0.010	23.275	0.010	0.010	0.000	0.000	0.000	0.000
106	B	935	THR	0	-0.019	-0.028	28.425	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	936	ARG	1	0.892	0.960	31.989	0.040	0.040	0.000	0.000	0.000	0.000
108	B	937	ASP	-1	-0.908	-0.958	34.388	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	938	GLY	0	0.018	0.002	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	939	VAL	0	-0.089	-0.040	35.264	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	940	GLU	-1	-0.938	-0.959	38.135	-0.038	-0.038	0.000	0.000	0.000	0.000
112	B	941	LYS	1	0.806	0.889	34.763	0.014	0.014	0.000	0.000	0.000	0.000
113	B	942	ASP	-1	-0.792	-0.908	32.908	-0.059	-0.059	0.000	0.000	0.000	0.000
114	B	943	LYS	1	0.902	0.928	35.963	0.054	0.054	0.000	0.000	0.000	0.000
115	B	944	ARG	1	0.873	0.921	25.037	0.093	0.093	0.000	0.000	0.000	0.000
116	B	945	ALA	0	-0.021	-0.010	31.990	0.005	0.005	0.000	0.000	0.000	0.000
117	B	946	LEU	0	0.036	0.030	32.960	0.007	0.007	0.000	0.000	0.000	0.000
118	B	947	GLU	-1	-0.850	-0.926	34.167	-0.035	-0.035	0.000	0.000	0.000	0.000
119	B	948	ILE	0	-0.014	-0.008	28.689	0.006	0.006	0.000	0.000	0.000	0.000
120	B	949	GLU	-1	-0.816	-0.915	32.698	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	950	GLU	-1	-0.906	-0.946	35.199	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	951	MET	0	-0.065	-0.048	31.736	0.007	0.007	0.000	0.000	0.000	0.000
123	B	952	GLN	0	0.014	-0.007	29.817	0.007	0.007	0.000	0.000	0.000	0.000
124	B	953	LEU	0	-0.002	0.005	34.295	0.006	0.006	0.000	0.000	0.000	0.000
125	B	954	LYS	1	0.822	0.904	37.367	0.003	0.003	0.000	0.000	0.000	0.000
126	B	955	GLN	0	-0.005	0.001	31.246	0.002	0.002	0.000	0.000	0.000	0.000
127	B	956	ALA	0	0.037	0.032	36.315	0.003	0.003	0.000	0.000	0.000	0.000
128	B	957	LYS	1	0.957	0.983	37.535	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	958	LYS	1	0.878	0.934	36.754	-0.040	-0.040	0.000	0.000	0.000	0.000
130	B	959	ASP	-1	-0.813	-0.922	35.580	0.047	0.047	0.000	0.000	0.000	0.000
131	B	960	LEU	0	0.028	0.020	38.448	0.002	0.002	0.000	0.000	0.000	0.000
132	B	961	SER	0	-0.085	-0.042	41.938	0.000	0.000	0.000	0.000	0.000	0.000
133	B	962	GLU	-1	-0.851	-0.913	37.268	0.051	0.051	0.000	0.000	0.000	0.000
134	B	963	GLU	-1	-0.798	-0.897	39.285	0.054	0.054	0.000	0.000	0.000	0.000
135	B	964	LEU	0	0.004	-0.007	42.243	0.001	0.001	0.000	0.000	0.000	0.000
136	B	965	GLN	0	-0.045	-0.020	44.836	0.000	0.000	0.000	0.000	0.000	0.000
137	B	966	ILE	0	-0.029	-0.021	40.839	0.000	0.000	0.000	0.000	0.000	0.000
138	B	967	LEU	0	-0.010	0.003	45.321	0.000	0.000	0.000	0.000	0.000	0.000
139	B	968	GLU	-1	-0.877	-0.935	47.441	0.031	0.031	0.000	0.000	0.000	0.000
140	B	969	ALA	0	-0.032	-0.020	47.973	0.000	0.000	0.000	0.000	0.000	0.000
141	B	970	GLY	0	0.014	0.023	48.865	0.001	0.001	0.000	0.000	0.000	0.000
142	B	971	LEU	0	0.050	0.034	49.667	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	972	PHE	0	0.012	-0.008	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	973	SER	0	-0.108	-0.057	52.172	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	974	ARG	1	0.918	0.951	54.224	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	975	ILE	0	0.040	0.032	55.848	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	976	ARG	1	0.872	0.934	58.168	-0.031	-0.031	0.000	0.000	0.000	0.000
148	B	977	ALA	0	-0.034	-0.002	57.994	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	978	VAL	0	-0.031	-0.038	59.122	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	979	LEU	0	0.023	0.032	61.610	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	980	VAL	0	-0.057	-0.064	63.191	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	981	ALA	0	-0.047	-0.034	63.876	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	982	GLY	0	0.034	0.014	65.661	0.000	0.000	0.000	0.000	0.000	0.000
154	B	983	GLY	0	0.022	0.022	67.886	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	984	VAL	0	-0.065	-0.006	67.120	0.000	0.000	0.000	0.000	0.000	0.000
156	B	985	GLU	-1	-0.876	-0.947	67.310	0.021	0.021	0.000	0.000	0.000	0.000
157	B	986	ALA	0	-0.024	-0.028	65.693	0.000	0.000	0.000	0.000	0.000	0.000
158	B	987	GLU	-1	-0.860	-0.910	65.062	0.023	0.023	0.000	0.000	0.000	0.000
159	B	988	LYS	1	0.926	0.961	66.122	-0.019	-0.019	0.000	0.000	0.000	0.000
160	B	989	LEU	0	0.065	0.024	62.418	0.000	0.000	0.000	0.000	0.000	0.000
161	B	990	ASP	-1	-0.930	-0.950	60.947	0.027	0.027	0.000	0.000	0.000	0.000
162	B	991	LYS	1	0.821	0.910	61.573	-0.021	-0.021	0.000	0.000	0.000	0.000
163	B	992	LEU	0	-0.011	0.008	62.885	0.000	0.000	0.000	0.000	0.000	0.000
164	B	993	PRO	0	0.037	0.019	60.360	0.001	0.001	0.000	0.000	0.000	0.000
165	B	994	ARG	1	0.899	0.940	53.836	-0.032	-0.032	0.000	0.000	0.000	0.000
166	B	995	ASP	-1	-0.860	-0.919	58.584	0.021	0.021	0.000	0.000	0.000	0.000
167	B	996	ARG	1	0.777	0.865	59.694	-0.019	-0.019	0.000	0.000	0.000	0.000
168	B	997	TRP	0	-0.021	-0.030	58.075	0.001	0.001	0.000	0.000	0.000	0.000
169	B	998	LEU	0	0.013	0.000	57.617	0.000	0.000	0.000	0.000	0.000	0.000
170	B	999	GLU	-1	-0.900	-0.922	61.882	0.018	0.018	0.000	0.000	0.000	0.000
171	B	1000	LEU	0	-0.041	-0.008	65.487	0.000	0.000	0.000	0.000	0.000	0.000
172	B	1001	GLY	0	0.056	0.034	66.271	0.001	0.001	0.000	0.000	0.000	0.000
173	B	1002	LEU	0	-0.060	-0.033	66.000	0.000	0.000	0.000	0.000	0.000	0.000
174	B	1003	THR	0	-0.041	-0.030	69.469	0.000	0.000	0.000	0.000	0.000	0.000
175	B	1004	ASP	-1	-0.939	-0.950	71.046	0.023	0.023	0.000	0.000	0.000	0.000
176	B	1005	GLU	-1	-0.727	-0.854	68.764	0.028	0.028	0.000	0.000	0.000	0.000
177	B	1006	GLU	-1	-0.944	-0.970	65.496	0.030	0.030	0.000	0.000	0.000	0.000
178	B	1007	LYS	1	0.774	0.851	64.374	-0.028	-0.028	0.000	0.000	0.000	0.000
179	B	1008	GLN	0	-0.014	-0.019	64.617	0.000	0.000	0.000	0.000	0.000	0.000
180	B	1009	ASN	0	0.044	0.012	63.649	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	1010	GLN	0	-0.051	-0.025	60.288	0.002	0.002	0.000	0.000	0.000	0.000
182	B	1011	LEU	0	-0.019	-0.010	59.666	0.001	0.001	0.000	0.000	0.000	0.000
183	B	1012	GLU	-1	-0.861	-0.911	60.949	0.025	0.025	0.000	0.000	0.000	0.000
184	B	1013	GLN	0	-0.047	-0.032	56.901	0.001	0.001	0.000	0.000	0.000	0.000
185	B	1014	LEU	0	-0.043	-0.013	54.797	0.001	0.001	0.000	0.000	0.000	0.000
186	B	1015	ALA	0	0.020	0.020	55.521	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1016	GLU	-1	-0.875	-0.933	56.283	0.030	0.030	0.000	0.000	0.000	0.000
188	B	1017	GLN	0	-0.009	-0.015	52.054	0.001	0.001	0.000	0.000	0.000	0.000
189	B	1018	TYR	0	0.004	-0.002	51.223	0.000	0.000	0.000	0.000	0.000	0.000
190	B	1019	ASP	-1	-0.895	-0.941	51.512	0.027	0.027	0.000	0.000	0.000	0.000
191	B	1020	GLU	-1	-0.969	-0.974	50.696	0.037	0.037	0.000	0.000	0.000	0.000
192	B	1021	LEU	0	-0.017	-0.021	46.579	0.001	0.001	0.000	0.000	0.000	0.000
193	B	1022	LYS	1	0.945	0.968	47.506	-0.025	-0.025	0.000	0.000	0.000	0.000
194	B	1023	HIS	0	-0.011	-0.005	48.032	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1024	GLU	-1	-0.825	-0.903	45.606	0.034	0.034	0.000	0.000	0.000	0.000
196	B	1025	PHE	0	-0.052	-0.030	41.315	0.001	0.001	0.000	0.000	0.000	0.000
197	B	1026	GLU	-1	-0.890	-0.952	43.557	0.025	0.025	0.000	0.000	0.000	0.000
198	B	1027	LYS	1	0.748	0.873	44.880	-0.032	-0.032	0.000	0.000	0.000	0.000
199	B	1028	LYS	1	0.838	0.899	37.722	-0.052	-0.052	0.000	0.000	0.000	0.000
200	B	1029	LEU	0	-0.022	-0.009	40.446	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1030	GLU	-1	-0.810	-0.875	41.140	0.014	0.014	0.000	0.000	0.000	0.000
202	B	1031	ALA	0	-0.039	-0.017	39.988	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	1032	LYS	1	0.877	0.939	34.662	-0.045	-0.045	0.000	0.000	0.000	0.000
204	B	1033	ARG	1	0.877	0.908	37.497	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	1034	ARG	1	0.866	0.933	38.996	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	1035	LYS	1	0.917	0.945	33.294	-0.040	-0.040	0.000	0.000	0.000	0.000
207	B	1036	ILE	0	-0.021	0.010	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	1037	THR	0	-0.028	-0.005	35.258	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	1038	GLN	0	-0.019	0.019	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	1039	GLY	0	0.027	0.012	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	1040	ASP	-1	-0.879	-0.950	30.611	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	1041	ASP	-1	-0.963	-0.996	32.628	-0.013	-0.013	0.000	0.000	0.000	0.000
213	B	1042	LEU	0	-0.048	-0.010	28.531	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	1043	ALA	0	0.015	-0.004	30.480	0.002	0.002	0.000	0.000	0.000	0.000
215	B	1044	PRO	0	0.019	0.010	32.168	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	1045	GLY	0	0.009	0.004	34.222	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	1046	VAL	0	-0.024	-0.014	29.012	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	1047	LEU	0	-0.020	-0.002	32.260	0.006	0.006	0.000	0.000	0.000	0.000
219	B	1048	LYS	1	0.976	0.983	30.045	0.069	0.069	0.000	0.000	0.000	0.000
220	B	1049	ILE	0	-0.043	-0.019	23.970	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	1050	VAL	0	0.028	0.022	23.017	0.009	0.009	0.000	0.000	0.000	0.000
222	B	1051	LYS	1	0.814	0.892	19.490	0.029	0.029	0.000	0.000	0.000	0.000
223	B	1052	VAL	0	0.035	0.014	16.833	0.014	0.014	0.000	0.000	0.000	0.000
224	B	1053	TYR	0	-0.063	-0.056	14.655	-0.018	-0.018	0.000	0.000	0.000	0.000
225	B	1054	LEU	0	0.015	0.013	11.445	0.006	0.006	0.000	0.000	0.000	0.000
226	B	1055	ALA	0	-0.017	-0.002	9.571	-0.028	-0.028	0.000	0.000	0.000	0.000
227	B	1056	VAL	0	0.004	0.006	6.095	-0.108	-0.108	0.000	0.000	0.000	0.000
228	B	1057	LYS	1	0.916	0.954	4.322	-0.264	-0.122	0.000	-0.063	-0.079	0.000

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