FMO DATABASE

FMODB ID: 1N3QZ

Calculation Name: 2REM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2REM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PDE3

Base Structure: X-ray

Registration Date: 2023-09-23

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2038819.205047
FMO2-HF: Nuclear repulsion	1966337.834344
FMO2-HF: Total energy	-72481.370703
FMO2-MP2: Total energy	-72696.245202

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
-205.088	-202.191	21.519	-11.077	-13.339	-0.121

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.896

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	6	PRO	0	-0.001	-0.002	2.078	-15.985	-17.079	9.660	-3.016	-5.551	-0.023
4	A	7	VAL	0	-0.004	0.003	2.088	11.176	12.118	1.306	-0.601	-1.646	-0.008
5	A	8	VAL	0	-0.007	-0.002	4.611	0.519	0.561	-0.001	-0.006	-0.035	0.000
6	A	9	GLY	0	-0.047	-0.043	7.723	-0.414	-0.414	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.982	-0.976	3.519	-65.903	-65.209	0.015	-0.266	-0.443	-0.002
8	A	11	ASP	-1	-0.733	-0.853	1.801	-124.504	-122.264	10.540	-7.178	-5.603	-0.088
9	A	12	TYR	0	0.019	0.008	4.912	8.288	8.361	-0.001	-0.010	-0.061	0.000
10	A	13	VAL	0	0.003	0.017	8.355	-0.673	-0.673	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.871	-0.944	11.361	-18.470	-18.470	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.062	-0.022	14.311	0.669	0.669	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.022	0.014	17.625	0.375	0.375	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.926	-0.969	20.386	-12.148	-12.148	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.018	-0.009	20.435	0.526	0.526	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.891	0.934	21.485	11.638	11.638	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.023	0.005	22.414	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.022	-0.030	23.413	0.600	0.600	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.035	-0.014	25.311	0.633	0.633	0.000	0.000	0.000	0.000
20	A	23	PRO	0	0.019	-0.004	26.471	-0.415	-0.415	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.033	0.030	22.553	0.202	0.202	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.031	-0.011	26.388	0.079	0.079	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.011	-0.002	27.273	0.200	0.200	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.804	0.911	24.892	11.173	11.173	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.021	0.012	18.130	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.788	-0.877	21.155	-13.255	-13.255	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.015	0.018	16.713	-0.867	-0.867	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.006	-0.009	18.890	0.792	0.792	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.816	-0.930	18.238	-16.419	-16.419	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.032	-0.020	19.306	0.983	0.983	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.054	0.008	20.242	-0.643	-0.643	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.076	0.004	22.754	0.524	0.524	0.000	0.000	0.000	0.000
33	A	36	TYR	0	-0.005	-0.051	25.559	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.034	0.034	28.245	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.083	0.029	22.138	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.085	0.037	23.325	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	40	HIS	0	0.038	0.008	18.439	-0.427	-0.427	0.000	0.000	0.000	0.000
38	A	41	CYS	0	-0.029	0.005	20.199	-0.421	-0.421	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.029	0.024	21.797	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.010	-0.006	20.519	0.112	0.112	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.048	-0.018	15.515	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.785	-0.894	19.624	-13.116	-13.116	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.026	0.014	22.541	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.913	0.953	16.405	17.511	17.511	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.010	0.014	17.719	-0.408	-0.408	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.029	-0.030	19.830	0.303	0.303	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.032	-0.008	20.559	0.248	0.248	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.061	-0.065	14.615	0.773	0.773	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.031	0.009	18.955	0.018	0.018	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.055	-0.030	21.659	0.324	0.324	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.899	0.960	15.685	17.228	17.228	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.061	-0.002	16.834	-0.397	-0.397	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.027	0.020	20.685	0.761	0.761	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.984	0.965	22.697	10.587	10.587	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.803	-0.872	22.418	-13.802	-13.802	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.061	0.050	19.608	-0.199	-0.199	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.731	0.858	22.653	12.746	12.746	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.026	0.008	20.273	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.057	-0.032	22.444	0.911	0.911	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.015	0.028	22.756	-0.587	-0.587	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.037	-0.027	23.500	0.590	0.590	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.018	0.018	24.180	-0.449	-0.449	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.021	-0.013	23.589	0.019	0.019	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.059	-0.019	25.496	0.380	0.380	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.032	-0.027	21.582	-0.144	-0.144	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.031	0.030	27.609	0.050	0.050	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.003	-0.021	30.870	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.015	-0.007	30.425	0.124	0.124	0.000	0.000	0.000	0.000
69	A	72	TRP	0	0.003	0.013	23.488	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.793	-0.903	30.101	-10.105	-10.105	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.018	0.008	32.549	0.051	0.051	0.000	0.000	0.000	0.000
72	A	75	PHE	0	0.050	0.014	31.064	0.055	0.055	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.001	0.009	29.816	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.856	0.916	31.006	8.684	8.684	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.007	0.002	33.893	0.177	0.177	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.021	0.023	28.890	0.089	0.089	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.006	-0.004	30.633	0.104	0.104	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.024	0.004	33.644	0.169	0.169	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.011	0.006	34.345	0.188	0.188	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.951	-0.990	32.210	-9.811	-9.811	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.082	-0.035	34.599	0.144	0.144	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.087	-0.049	37.582	0.237	0.237	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.001	0.022	36.927	0.152	0.152	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.048	-0.042	37.127	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.036	0.044	31.722	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.987	0.975	29.609	10.202	10.202	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.890	0.964	32.020	8.104	8.104	0.000	0.000	0.000	0.000
88	A	91	SER	0	0.004	-0.008	34.178	0.036	0.036	0.000	0.000	0.000	0.000
89	A	92	HIS	0	0.031	0.075	25.524	0.518	0.518	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.052	0.008	28.129	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.048	0.030	29.940	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.011	0.012	31.798	0.178	0.178	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.006	0.002	25.071	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.875	-0.948	29.653	-9.474	-9.474	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.050	-0.024	31.620	0.181	0.181	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.050	-0.021	30.672	0.182	0.182	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.098	-0.077	27.461	0.122	0.122	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.962	-0.969	28.597	-10.943	-10.943	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.852	0.928	32.366	8.983	8.983	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.034	0.032	34.961	0.237	0.237	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.052	-0.030	36.465	0.181	0.181	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.042	-0.020	35.836	0.203	0.203	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.022	0.028	35.819	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.048	0.007	30.455	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.022	-0.037	34.107	-0.212	-0.212	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.040	-0.025	36.910	0.057	0.057	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.013	0.044	36.106	0.196	0.196	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.046	0.009	39.143	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.037	-0.032	41.252	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.906	-0.953	42.473	-7.009	-7.009	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.775	-0.886	40.849	-7.621	-7.621	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.064	-0.031	36.610	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.013	-0.013	40.365	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.017	0.003	43.330	0.052	0.052	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.020	0.009	35.442	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.010	-0.027	34.479	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.002	0.019	40.931	0.043	0.043	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.023	-0.001	42.492	0.130	0.130	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.061	-0.050	37.120	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.021	-0.013	41.737	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.052	-0.018	41.172	0.098	0.098	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.027	0.006	44.499	0.044	0.044	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.100	0.043	46.078	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.838	-0.912	46.649	-6.413	-6.413	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.916	0.961	44.325	7.039	7.039	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.028	0.017	38.413	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.037	0.020	42.717	-0.172	-0.172	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.017	-0.008	44.353	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.076	-0.050	39.853	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.024	-0.021	37.159	-0.163	-0.163	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.021	-0.015	40.165	-0.278	-0.278	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.025	0.029	42.020	0.127	0.127	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.018	-0.011	40.978	-0.208	-0.208	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.856	-0.903	37.275	-8.669	-8.669	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.050	0.022	36.133	-0.284	-0.284	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.796	-0.876	35.884	-8.767	-8.767	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.951	0.975	35.791	8.297	8.297	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.867	0.913	32.732	8.890	8.890	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.010	0.009	31.593	-0.407	-0.407	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.003	-0.019	31.548	-0.578	-0.578	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.042	-0.006	30.473	-0.250	-0.250	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.019	0.002	27.484	-0.396	-0.396	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.922	0.968	26.754	9.344	9.344	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.032	-0.019	27.432	-0.320	-0.320	0.000	0.000	0.000	0.000
145	A	148	TYR	0	0.029	0.007	20.261	-0.328	-0.328	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.054	0.025	22.836	-0.624	-0.624	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.059	-0.037	22.961	-0.437	-0.437	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.872	0.948	23.167	12.258	12.258	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.003	-0.007	17.896	-0.389	-0.389	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.875	0.947	18.606	13.189	13.189	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.043	0.021	17.360	-0.784	-0.784	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.011	0.001	16.309	0.933	0.933	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.008	0.003	16.991	-0.752	-0.752	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.036	-0.027	18.586	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.043	-0.015	16.395	0.262	0.262	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.021	-0.016	15.028	-1.348	-1.348	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.017	0.019	13.497	1.291	1.291	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.026	-0.005	14.231	-1.155	-1.155	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.017	0.004	13.865	1.106	1.106	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.017	-0.024	16.391	0.384	0.384	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.014	-0.009	19.256	0.496	0.496	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.849	0.942	16.412	17.490	17.490	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.017	0.007	12.015	-0.892	-0.892	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.010	0.018	13.087	1.062	1.062	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.021	-0.020	8.730	-1.689	-1.689	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.071	-0.047	7.498	3.107	3.107	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.044	0.028	7.400	-4.051	-4.051	0.000	0.000	0.000	0.000
168	A	171	HIS	0	-0.073	-0.030	6.766	4.077	4.077	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.840	-0.926	8.588	-27.380	-27.380	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.020	0.001	10.721	-1.270	-1.270	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.841	-0.944	10.713	-20.804	-20.804	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.872	-0.939	5.427	-52.178	-52.178	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.020	0.011	8.292	-1.615	-1.615	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.017	-0.001	10.410	0.367	0.367	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.954	1.000	6.298	35.909	35.909	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.007	0.005	5.263	0.612	0.612	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.013	-0.033	8.047	2.180	2.180	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.860	-0.910	10.563	-21.133	-21.133	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.007	-0.007	8.114	1.410	1.410	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.011	-0.008	9.707	1.961	1.961	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.002	0.001	11.998	1.959	1.959	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.041	-0.030	12.946	1.903	1.903	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.898	0.969	10.412	27.047	27.047	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.871	-0.934	14.091	-17.162	-17.162	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.852	0.893	17.149	17.063	17.063	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.045	-0.026	16.459	0.913	0.913	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.009	0.002	17.478	0.733	0.733	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.092	-0.035	19.171	0.948	0.948	0.000	0.000	0.000	0.000
189	A	192	HIS	0	-0.057	-0.020	20.697	0.953	0.953	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.031	-0.006	20.940	0.252	0.252	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)