FMO DATABASE

FMODB ID: N1QKQ

Calculation Name: 2V0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q61033

Base Structure: X-ray

Registration Date: 2023-06-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1755811.572723
FMO2-HF: Nuclear repulsion	1680309.690891
FMO2-HF: Total energy	-75501.881832
FMO2-MP2: Total energy	-75718.516847

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(A:465:HIS)

Summations of interaction energy for fragment #1(A:465:HIS)

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.
-2.8	-0.158	0.12	-0.912	-1.85	0.005

Interaction energy analysis for fragmet #1(A:465:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.004

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	A	467	LEU	0	-0.045	-0.007	3.597	-2.867	-0.772	0.079	-0.768	-1.406	0.005
4	A	468	THR	0	-0.021	-0.019	5.205	0.038	0.084	-0.001	-0.004	-0.041	0.000
5	A	469	THR	0	-0.009	-0.017	8.924	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	470	LEU	0	-0.038	-0.013	12.356	0.027	0.027	0.000	0.000	0.000	0.000
7	A	471	GLY	0	0.005	0.014	15.629	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	472	VAL	0	0.028	0.007	15.723	0.065	0.065	0.000	0.000	0.000	0.000
9	A	473	GLU	-1	-0.969	-0.965	10.963	0.603	0.603	0.000	0.000	0.000	0.000
10	A	489	PRO	0	-0.022	-0.009	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	490	SER	0	-0.012	-0.021	30.216	0.009	0.009	0.000	0.000	0.000	0.000
12	A	491	PHE	0	0.026	0.018	24.422	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	492	PRO	0	-0.020	-0.005	26.148	0.013	0.013	0.000	0.000	0.000	0.000
14	A	493	LEU	0	0.014	0.003	27.305	0.002	0.002	0.000	0.000	0.000	0.000
15	A	494	HIS	0	0.085	0.034	20.848	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	495	GLU	-1	-0.856	-0.942	25.683	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	496	SER	0	-0.020	-0.019	24.152	0.016	0.016	0.000	0.000	0.000	0.000
18	A	497	ILE	0	0.001	0.012	25.986	0.012	0.012	0.000	0.000	0.000	0.000
19	A	498	LEU	0	-0.007	0.001	28.383	0.008	0.008	0.000	0.000	0.000	0.000
20	A	499	LYS	1	0.954	0.989	28.975	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	500	VAL	0	0.006	0.008	28.149	0.006	0.006	0.000	0.000	0.000	0.000
22	A	501	VAL	0	0.003	-0.010	31.141	0.003	0.003	0.000	0.000	0.000	0.000
23	A	502	GLU	-1	-0.966	-0.983	34.058	0.009	0.009	0.000	0.000	0.000	0.000
24	A	503	GLU	-1	-0.951	-0.994	31.445	0.075	0.075	0.000	0.000	0.000	0.000
25	A	504	GLU	-1	-0.855	-0.932	34.681	0.077	0.077	0.000	0.000	0.000	0.000
26	A	505	TRP	0	-0.080	-0.059	37.166	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	506	GLN	0	-0.053	-0.015	38.358	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	507	GLN	0	-0.061	-0.044	40.840	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	508	ILE	0	0.005	0.010	42.112	0.004	0.004	0.000	0.000	0.000	0.000
30	A	509	ASP	-1	-0.887	-0.924	43.518	0.045	0.045	0.000	0.000	0.000	0.000
31	A	510	ARG	1	0.905	0.965	37.174	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	511	GLN	0	-0.042	-0.030	41.873	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	512	LEU	0	0.011	0.016	38.839	0.001	0.001	0.000	0.000	0.000	0.000
34	A	513	PRO	0	0.003	0.001	34.466	0.004	0.004	0.000	0.000	0.000	0.000
35	A	514	SER	0	0.027	0.020	35.888	0.001	0.001	0.000	0.000	0.000	0.000
36	A	515	VAL	0	0.075	0.030	31.578	0.009	0.009	0.000	0.000	0.000	0.000
37	A	516	ALA	0	-0.025	-0.018	31.794	0.009	0.009	0.000	0.000	0.000	0.000
38	A	517	CYS	0	-0.048	-0.036	30.788	0.004	0.004	0.000	0.000	0.000	0.000
39	A	518	ARG	1	0.967	0.989	26.801	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	519	TYR	0	-0.007	-0.018	25.239	0.013	0.013	0.000	0.000	0.000	0.000
41	A	520	PRO	0	0.015	0.027	28.699	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	521	VAL	0	0.051	0.036	31.387	0.000	0.000	0.000	0.000	0.000	0.000
43	A	522	SER	0	-0.014	-0.009	31.275	0.005	0.005	0.000	0.000	0.000	0.000
44	A	523	SER	0	0.000	-0.008	33.708	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	524	ILE	0	0.043	0.015	37.440	0.000	0.000	0.000	0.000	0.000	0.000
46	A	525	GLU	-1	-0.937	-0.970	40.459	0.072	0.072	0.000	0.000	0.000	0.000
47	A	526	ALA	0	0.036	0.015	37.039	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	527	ALA	0	0.013	0.004	39.033	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	528	ARG	1	0.950	0.970	40.235	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	529	ILE	0	-0.038	-0.014	40.485	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	530	LEU	0	-0.024	-0.001	36.299	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	531	SER	0	-0.064	-0.018	40.613	0.000	0.000	0.000	0.000	0.000	0.000
53	A	532	VAL	0	0.031	0.005	43.316	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	533	PRO	0	-0.048	-0.007	45.756	0.001	0.001	0.000	0.000	0.000	0.000
55	A	534	LYS	1	0.957	0.959	48.621	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	535	VAL	0	0.003	0.009	51.854	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	536	ASP	-1	-0.890	-0.940	55.279	0.041	0.041	0.000	0.000	0.000	0.000
58	A	537	ASP	-1	-0.869	-0.950	57.121	0.043	0.043	0.000	0.000	0.000	0.000
59	A	538	GLU	-1	-0.939	-0.975	59.619	0.036	0.036	0.000	0.000	0.000	0.000
60	A	539	ILE	0	-0.026	-0.017	59.281	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	540	LEU	0	0.001	-0.003	58.147	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	541	GLY	0	0.012	0.009	62.149	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	542	PHE	0	-0.108	-0.048	65.105	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	543	ILE	0	-0.049	-0.010	61.894	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	544	SER	0	-0.073	-0.027	64.594	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	556	SER	0	0.027	-0.010	67.157	0.000	0.000	0.000	0.000	0.000	0.000
67	A	557	THR	0	-0.009	-0.010	62.578	0.000	0.000	0.000	0.000	0.000	0.000
68	A	558	GLU	-1	-0.809	-0.897	61.407	0.031	0.031	0.000	0.000	0.000	0.000
69	A	559	SER	0	-0.033	-0.009	60.139	0.001	0.001	0.000	0.000	0.000	0.000
70	A	560	CYS	0	-0.070	-0.037	58.208	0.001	0.001	0.000	0.000	0.000	0.000
71	A	561	ASP	-1	-0.830	-0.921	56.984	0.025	0.025	0.000	0.000	0.000	0.000
72	A	562	LYS	1	0.975	0.997	56.226	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	563	HIS	1	0.847	0.928	53.512	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	564	LEU	0	-0.012	-0.017	52.266	0.001	0.001	0.000	0.000	0.000	0.000
75	A	565	ASP	-1	-0.865	-0.921	51.808	0.041	0.041	0.000	0.000	0.000	0.000
76	A	566	LEU	0	0.007	0.009	48.224	0.002	0.002	0.000	0.000	0.000	0.000
77	A	567	ALA	0	-0.027	-0.013	47.880	0.002	0.002	0.000	0.000	0.000	0.000
78	A	568	LEU	0	0.008	-0.001	46.845	0.001	0.001	0.000	0.000	0.000	0.000
79	A	569	CYS	0	0.004	0.015	46.714	0.002	0.002	0.000	0.000	0.000	0.000
80	A	570	ARG	1	0.901	0.940	43.695	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	571	SER	0	-0.033	-0.029	42.321	0.002	0.002	0.000	0.000	0.000	0.000
82	A	572	TYR	0	-0.058	-0.018	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	573	GLU	-1	-0.903	-0.960	40.200	0.079	0.079	0.000	0.000	0.000	0.000
84	A	574	ALA	0	-0.040	-0.022	38.096	0.006	0.006	0.000	0.000	0.000	0.000
85	A	575	ALA	0	0.023	0.000	36.779	0.004	0.004	0.000	0.000	0.000	0.000
86	A	576	ALA	0	-0.005	0.009	36.889	0.002	0.002	0.000	0.000	0.000	0.000
87	A	577	SER	0	-0.006	-0.014	34.559	0.008	0.008	0.000	0.000	0.000	0.000
88	A	578	ALA	0	0.000	0.011	32.522	0.009	0.009	0.000	0.000	0.000	0.000
89	A	579	LEU	0	0.010	0.016	32.006	0.003	0.003	0.000	0.000	0.000	0.000
90	A	580	GLN	0	-0.072	-0.061	32.417	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	581	ILE	0	0.024	0.012	27.236	0.011	0.011	0.000	0.000	0.000	0.000
92	A	582	ALA	0	0.021	0.016	27.763	0.010	0.010	0.000	0.000	0.000	0.000
93	A	583	ALA	0	-0.035	-0.022	28.195	0.001	0.001	0.000	0.000	0.000	0.000
94	A	584	HIS	0	-0.035	-0.036	25.723	0.013	0.013	0.000	0.000	0.000	0.000
95	A	585	THR	0	0.014	0.007	23.675	0.016	0.016	0.000	0.000	0.000	0.000
96	A	586	ALA	0	-0.040	-0.009	23.682	0.001	0.001	0.000	0.000	0.000	0.000
97	A	587	PHE	0	-0.033	-0.014	23.076	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	588	VAL	0	0.053	0.026	19.133	0.005	0.005	0.000	0.000	0.000	0.000
99	A	589	ALA	0	0.017	0.015	19.859	0.008	0.008	0.000	0.000	0.000	0.000
100	A	590	LYS	1	0.908	0.947	20.348	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	591	SER	0	-0.041	-0.010	19.525	0.005	0.005	0.000	0.000	0.000	0.000
102	A	592	LEU	0	0.053	0.034	14.300	0.009	0.009	0.000	0.000	0.000	0.000
103	A	593	GLN	0	-0.017	-0.014	16.232	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	594	ALA	0	-0.029	-0.022	18.242	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	595	ASP	-1	-0.849	-0.940	13.910	0.320	0.320	0.000	0.000	0.000	0.000
106	A	596	ILE	0	-0.014	-0.009	13.282	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	597	SER	0	-0.027	-0.005	14.628	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	598	GLN	0	0.010	0.014	15.482	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	599	ALA	0	0.012	-0.009	10.896	0.004	0.004	0.000	0.000	0.000	0.000
110	A	600	ALA	0	-0.009	0.002	12.931	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	601	GLN	0	-0.033	-0.035	14.756	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	602	ILE	0	-0.064	-0.022	12.779	0.006	0.006	0.000	0.000	0.000	0.000
113	A	603	ILE	0	-0.004	-0.006	9.461	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	604	ASN	0	-0.039	-0.016	13.000	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	605	SER	0	-0.089	-0.029	16.588	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	606	ASP	-1	-0.859	-0.904	16.869	0.017	0.017	0.000	0.000	0.000	0.000
117	A	607	PRO	0	0.019	0.017	12.280	0.035	0.035	0.000	0.000	0.000	0.000
118	A	608	SER	0	-0.036	-0.045	12.347	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	609	ASP	-1	-0.932	-0.960	11.968	0.324	0.324	0.000	0.000	0.000	0.000
120	A	610	ALA	0	-0.003	-0.017	6.787	0.061	0.061	0.000	0.000	0.000	0.000
121	A	611	GLN	0	0.027	-0.004	6.874	0.045	0.045	0.000	0.000	0.000	0.000
122	A	612	GLN	0	-0.031	0.001	8.864	0.109	0.109	0.000	0.000	0.000	0.000
123	A	613	ALA	0	0.064	0.022	9.052	0.057	0.057	0.000	0.000	0.000	0.000
124	A	614	LEU	0	0.013	-0.008	3.253	-0.666	-0.165	0.042	-0.140	-0.403	0.000
125	A	615	ARG	1	0.965	1.001	6.264	-0.508	-0.508	0.000	0.000	0.000	0.000
126	A	616	ILE	0	-0.083	-0.050	8.877	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	617	LEU	0	0.052	0.022	6.101	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	618	ASN	0	0.021	0.031	6.973	0.197	0.197	0.000	0.000	0.000	0.000
129	A	619	ARG	1	0.920	0.964	7.947	-0.477	-0.477	0.000	0.000	0.000	0.000
130	A	620	THR	0	-0.043	-0.026	9.795	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	621	TYR	0	0.007	-0.001	8.275	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	622	ASP	-1	-0.861	-0.922	10.379	0.570	0.570	0.000	0.000	0.000	0.000
133	A	623	ALA	0	0.024	0.008	13.025	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	624	ALA	0	-0.032	-0.023	13.268	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	625	SER	0	0.006	-0.008	13.976	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	626	TYR	0	0.027	0.020	15.858	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	627	LEU	0	-0.040	-0.020	18.089	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	628	CYS	0	-0.045	-0.014	18.494	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	629	ASP	-1	-0.864	-0.938	20.082	0.270	0.270	0.000	0.000	0.000	0.000
140	A	630	ALA	0	0.008	-0.004	22.106	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	631	ALA	0	-0.034	-0.011	23.457	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	632	PHE	0	-0.035	-0.036	22.174	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	633	ASP	-1	-0.844	-0.887	26.442	0.157	0.157	0.000	0.000	0.000	0.000
144	A	634	GLU	-1	-0.887	-0.949	28.094	0.064	0.064	0.000	0.000	0.000	0.000
145	A	635	VAL	0	-0.043	-0.020	28.460	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	636	ARG	1	0.884	0.945	29.012	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	637	MET	0	0.004	0.004	32.558	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	638	SER	0	0.038	0.014	33.801	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	639	ALA	0	-0.019	0.000	34.861	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	640	CYS	0	0.012	0.011	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	641	ALA	0	0.051	0.025	38.532	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	642	MET	0	-0.051	-0.026	38.532	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	643	GLY	0	0.016	0.011	40.983	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	644	SER	0	0.024	0.001	42.666	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	645	SER	0	0.003	0.013	44.409	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	646	THR	0	-0.041	-0.030	44.431	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	647	MET	0	0.013	0.007	46.829	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	648	GLY	0	0.040	0.013	48.722	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	649	ARG	1	0.944	0.962	48.322	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	650	ARG	1	0.779	0.878	46.931	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	651	TYR	0	0.027	0.004	51.946	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	652	LEU	0	0.012	0.000	54.808	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	653	TRP	0	-0.044	-0.023	54.338	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	654	LEU	0	-0.044	-0.013	55.805	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	655	LYS	1	0.878	0.928	59.063	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	656	ASP	-1	-0.827	-0.898	61.163	0.013	0.013	0.000	0.000	0.000	0.000
167	A	657	CYS	0	-0.053	0.011	61.561	0.000	0.000	0.000	0.000	0.000	0.000
168	A	658	LYS	1	0.955	0.952	64.618	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	659	ILE	0	0.044	0.018	61.073	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	660	SER	0	0.034	0.013	63.668	0.001	0.001	0.000	0.000	0.000	0.000
171	A	661	PRO	0	0.045	0.002	61.410	0.000	0.000	0.000	0.000	0.000	0.000
172	A	662	ALA	0	0.021	0.022	59.462	0.001	0.001	0.000	0.000	0.000	0.000
173	A	663	SER	0	0.067	0.024	58.068	0.001	0.001	0.000	0.000	0.000	0.000
174	A	664	LYS	1	0.868	0.952	57.294	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	665	ASN	0	0.026	0.024	54.247	0.002	0.002	0.000	0.000	0.000	0.000
176	A	666	LYS	1	0.946	0.965	52.680	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	667	LEU	0	-0.002	-0.006	52.340	0.000	0.000	0.000	0.000	0.000	0.000
178	A	668	THR	0	-0.034	-0.036	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	669	VAL	0	0.006	0.006	49.093	0.001	0.001	0.000	0.000	0.000	0.000
180	A	670	ALA	0	-0.031	0.009	47.721	0.002	0.002	0.000	0.000	0.000	0.000
181	A	671	PRO	0	0.062	0.047	43.047	0.000	0.000	0.000	0.000	0.000	0.000
182	A	672	PHE	0	-0.074	-0.017	41.822	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	673	LYS	1	0.984	0.989	40.743	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	674	GLY	0	0.077	0.047	40.794	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	675	GLY	0	-0.011	-0.003	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	676	THR	0	-0.030	-0.026	44.436	0.001	0.001	0.000	0.000	0.000	0.000
187	A	677	LEU	0	-0.003	0.003	47.026	0.002	0.002	0.000	0.000	0.000	0.000
188	A	678	PHE	0	0.058	0.019	48.650	0.003	0.003	0.000	0.000	0.000	0.000
189	A	679	GLY	0	-0.014	0.012	47.170	0.001	0.001	0.000	0.000	0.000	0.000
190	A	680	GLY	0	-0.028	-0.031	48.029	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	681	GLU	-1	-0.901	-0.936	51.115	0.007	0.007	0.000	0.000	0.000	0.000
192	A	682	VAL	0	0.008	-0.016	52.660	0.000	0.000	0.000	0.000	0.000	0.000
193	A	683	HIS	0	-0.018	-0.012	55.196	0.000	0.000	0.000	0.000	0.000	0.000
194	A	684	LYS	1	0.905	0.970	57.318	0.003	0.003	0.000	0.000	0.000	0.000
195	A	685	VAL	0	-0.005	0.003	58.714	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:465:HIS)