FMO DATABASE

FMODB ID: 7G56K

Calculation Name: 1J6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA6

Base Structure: X-ray

Registration Date: 2023-06-19

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2186036.70413
FMO2-HF: Nuclear repulsion	2108782.180503
FMO2-HF: Total energy	-77254.523627
FMO2-MP2: Total energy	-77482.844527

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-13.63	-10.505	0.093	-1.068	-2.15	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.007

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	3	MET	0	-0.039	-0.008	3.023	-0.863	1.530	0.083	-0.830	-1.646	0.001
4	A	4	PRO	0	-0.026	0.002	5.585	-0.129	-0.129	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.941	0.965	8.025	3.154	3.154	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.043	-0.014	11.862	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.922	-0.957	15.345	-1.208	-1.208	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.062	-0.033	17.697	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.045	0.018	21.202	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.059	0.013	24.166	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.027	0.011	26.136	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.973	-0.971	25.866	-0.217	-0.217	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.084	-0.043	23.338	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.944	0.980	27.310	0.115	0.115	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.038	0.012	29.442	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.080	-0.050	31.155	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.773	-0.883	34.406	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.034	-0.034	37.605	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.037	0.003	31.728	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.055	0.021	33.772	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.890	0.948	35.423	0.085	0.085	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.021	-0.012	37.117	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.877	0.959	31.275	0.165	0.165	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.062	-0.030	35.189	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.022	0.015	38.223	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.007	-0.003	41.088	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.013	-0.003	41.423	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.040	-0.014	42.278	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.012	0.016	44.559	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.934	-0.971	44.905	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.900	-0.966	44.621	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.087	-0.025	41.930	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.012	0.011	44.851	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.916	-0.972	47.119	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.968	-0.988	48.543	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.002	-0.002	43.925	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.990	0.998	43.425	0.122	0.122	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.970	0.971	42.704	0.144	0.144	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.012	0.015	41.008	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.044	0.037	38.158	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.039	-0.025	37.899	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.964	0.998	37.557	0.211	0.211	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.042	0.009	35.544	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.016	-0.018	31.541	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.910	-0.972	32.782	-0.256	-0.256	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.920	-0.970	33.028	-0.306	-0.306	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.047	-0.027	27.480	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.048	-0.028	28.305	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.945	-0.961	28.268	-0.420	-0.420	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.020	-0.010	27.198	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.070	-0.030	24.307	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.913	0.941	19.931	0.733	0.733	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.026	-0.011	19.441	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.034	0.030	13.710	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.047	-0.025	14.815	0.054	0.054	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.039	0.019	9.014	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.042	-0.026	9.854	0.167	0.167	0.000	0.000	0.000	0.000
58	A	58	ARG	1	1.017	1.003	3.959	-3.167	-2.763	0.010	-0.096	-0.317	0.000
59	A	59	ASP	-1	-0.836	-0.882	7.591	0.811	0.811	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.005	-0.001	7.297	0.707	0.707	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.923	-0.973	9.401	2.054	2.054	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.060	-0.039	11.696	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.973	-0.985	14.515	0.784	0.784	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.018	0.009	17.892	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.037	-0.016	16.643	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.021	0.002	17.973	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.072	-0.044	16.308	-0.123	-0.123	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.014	-0.001	10.871	0.094	0.094	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.949	-0.974	7.268	1.618	1.618	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.852	-0.904	10.005	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.058	-0.021	11.645	-0.241	-0.241	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.978	0.967	14.973	-0.401	-0.401	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.031	-0.009	16.695	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.053	-0.035	20.034	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.017	0.007	23.655	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.886	-0.948	26.234	0.183	0.183	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.062	-0.036	24.962	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.001	22.100	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.036	0.023	23.342	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.935	1.003	25.414	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.039	-0.034	23.801	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.016	0.001	18.548	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.059	-0.023	20.423	0.066	0.066	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.006	0.001	22.238	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.031	-0.030	18.615	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	1.043	1.025	15.668	-1.047	-1.047	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.013	-0.004	11.836	0.151	0.151	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.021	0.000	13.100	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.036	-0.023	11.642	0.157	0.157	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.005	0.009	9.820	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.009	-0.031	11.301	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.027	0.013	11.877	0.048	0.048	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.005	0.004	13.927	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.016	-0.017	15.926	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.027	0.012	18.438	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.059	0.041	19.238	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.967	0.963	20.190	0.815	0.815	0.000	0.000	0.000	0.000
98	A	98	LYN	0	0.042	0.025	22.315	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.019	0.022	24.479	0.049	0.049	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.837	-0.923	24.429	-0.463	-0.463	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.937	-0.976	25.634	-0.539	-0.539	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.899	0.968	28.677	0.382	0.382	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.035	-0.017	28.776	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.894	-0.951	31.076	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.942	-0.973	32.670	-0.304	-0.304	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.050	-0.040	34.648	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.025	0.019	33.619	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.887	0.951	32.677	0.336	0.336	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.845	0.935	38.145	0.266	0.266	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.025	0.025	40.690	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.993	-0.993	39.989	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.833	-0.942	39.299	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.037	-0.011	39.153	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.031	0.013	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.044	0.020	35.170	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.036	0.000	34.516	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.010	-0.019	35.431	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.004	0.009	31.041	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.814	-0.903	30.654	-0.278	-0.278	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.016	0.006	30.446	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.002	-0.018	30.644	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	0.013	27.117	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.023	-0.028	26.493	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.885	-0.951	26.520	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.022	0.000	25.609	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.027	0.010	20.683	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.804	-0.878	21.893	-0.149	-0.149	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.028	-0.045	23.364	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.025	20.729	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.026	0.016	17.261	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.769	0.870	19.970	0.144	0.144	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.951	0.985	21.784	0.256	0.256	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.030	0.022	15.813	0.034	0.034	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.839	-0.904	18.767	0.124	0.124	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.019	-0.004	19.711	0.060	0.060	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.916	-0.950	19.449	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.069	-0.034	14.531	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.761	0.861	18.269	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.028	-0.007	21.293	0.032	0.032	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.930	0.971	15.204	-0.368	-0.368	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.783	0.894	12.220	-0.552	-0.552	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.087	0.038	19.923	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.087	-0.031	18.801	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.055	-0.028	17.205	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.884	-0.933	21.693	0.251	0.251	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.025	-0.010	20.667	0.039	0.039	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.061	-0.066	20.954	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.035	0.006	22.764	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.935	1.019	19.933	0.069	0.069	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.020	-0.009	20.730	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.052	0.012	20.039	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.020	-0.023	18.275	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.011	-0.010	21.313	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.047	-0.007	24.600	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.013	0.000	26.195	0.024	0.024	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.822	-0.905	27.527	0.098	0.098	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.061	-0.016	20.450	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.036	0.012	21.870	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.088	0.051	21.552	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.028	-0.014	20.962	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.015	-0.017	16.824	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.026	0.017	15.937	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.980	0.985	15.633	0.201	0.201	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.861	0.941	13.383	-0.238	-0.238	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.023	-0.001	11.308	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.014	0.005	10.786	-0.192	-0.192	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.869	-0.931	10.446	-1.198	-1.198	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.053	-0.022	5.859	-0.265	-0.265	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.029	-0.026	6.038	-0.730	-0.730	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.891	0.954	8.161	0.922	0.922	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.921	-0.954	5.344	-3.477	-3.477	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.984	-0.990	3.862	-9.264	-8.936	0.000	-0.142	-0.187	-0.001
173	A	173	VAL	0	-0.036	-0.037	7.760	0.568	0.568	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.924	-0.947	11.376	-1.441	-1.441	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.033	-0.022	13.306	0.216	0.216	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.046	-0.023	14.170	-0.136	-0.136	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.013	-0.004	16.635	0.060	0.060	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.024	-0.006	19.271	0.043	0.043	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.861	-0.916	21.426	-0.392	-0.392	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.888	-0.954	23.148	-0.286	-0.286	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.078	-0.039	25.031	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.048	20.796	0.032	0.032	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.001	0.007	21.697	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.021	-0.009	16.817	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.010	0.031	19.379	0.031	0.031	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.057	-0.011	18.165	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.934	0.971	20.836	0.337	0.337	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.756	0.897	23.268	0.357	0.357	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.008	0.001	17.067	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.011	0.007	18.587	0.060	0.060	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.061	0.027	15.649	-0.085	-0.085	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.050	-0.029	16.050	0.050	0.050	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.013	0.018	14.293	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.011	-0.010	16.156	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.026	16.315	0.085	0.085	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.014	0.000	15.167	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.967	0.983	18.767	-0.288	-0.288	0.000	0.000	0.000	0.000

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