FMO DATABASE

FMODB ID: GY541

Calculation Name: 2HXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HXI

Chain ID: A

ChEMBL ID:

UniProt ID: O87854

Base Structure: X-ray

Registration Date: 2023-09-27

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1925066.037227
FMO2-HF: Nuclear repulsion	1850617.613612
FMO2-HF: Total energy	-74448.423615
FMO2-MP2: Total energy	-74669.347084

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-21.204	-20.082	2.091	-0.388	-2.827	-0.024

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.942 / q_NPA : 0.975

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	8	SER	0	0.017	-0.004	2.330	-1.826	-0.969	2.095	-0.359	-2.593	-0.024
4	A	9	THR	0	0.027	-0.021	4.565	0.846	0.845	-0.001	-0.010	0.011	0.000
5	A	10	GLU	-1	-0.919	-0.956	7.529	-19.661	-19.661	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.089	0.053	4.870	-3.016	-2.911	-0.001	-0.002	-0.102	0.000
7	A	12	ILE	0	-0.039	-0.009	4.615	1.470	1.512	-0.001	-0.003	-0.038	0.000
8	A	13	LEU	0	-0.035	-0.031	8.569	1.593	1.593	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.777	-0.865	11.661	-17.002	-17.002	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.028	0.019	10.943	0.828	0.828	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.080	-0.052	12.728	1.086	1.086	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.008	-0.008	14.530	0.929	0.929	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.906	-0.948	15.175	-16.845	-16.845	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.086	-0.044	15.597	0.548	0.548	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.094	-0.051	18.546	0.681	0.681	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.011	-0.001	20.591	0.633	0.633	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.025	0.002	22.610	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.041	0.022	25.636	0.166	0.166	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.938	-1.012	25.712	-10.991	-10.991	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.023	0.010	23.509	0.279	0.279	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.782	-0.869	23.099	-11.614	-11.614	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.015	-0.001	23.573	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.037	0.012	14.821	-0.462	-0.462	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.011	-0.021	18.604	0.119	0.119	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.056	0.022	13.005	-0.598	-0.598	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.907	0.951	14.088	14.205	14.205	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.845	0.930	15.326	11.719	11.719	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.049	0.028	11.306	-0.550	-0.550	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.050	-0.040	10.587	-1.340	-1.340	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.001	0.004	11.147	-1.448	-1.448	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.028	0.023	13.402	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.043	-0.014	7.754	-0.673	-0.673	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.015	0.027	8.444	-3.551	-3.551	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.033	-0.018	6.355	-1.914	-1.914	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.788	-0.869	8.609	-18.990	-18.990	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.031	0.004	9.935	-0.514	-0.514	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.048	-0.050	11.770	0.518	0.518	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.027	-0.038	6.670	0.037	0.037	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.006	0.020	6.707	-0.591	-0.591	0.000	0.000	0.000	0.000
40	A	45	TYR	0	-0.003	-0.023	8.676	0.770	0.770	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.928	0.959	9.356	21.800	21.800	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.005	0.029	3.827	2.170	2.289	-0.001	-0.014	-0.105	0.000
43	A	48	PHE	0	0.021	0.003	7.783	0.544	0.544	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.874	0.942	10.942	15.960	15.960	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.010	-0.006	13.451	0.495	0.495	0.000	0.000	0.000	0.000
46	A	51	LYS	1	1.006	0.998	14.865	12.553	12.553	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.010	-0.003	16.147	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.798	-0.871	15.360	-13.118	-13.118	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.004	0.014	11.000	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.035	-0.029	14.122	0.080	0.080	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.857	0.912	17.437	12.110	12.110	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.020	0.027	14.270	0.264	0.264	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.006	-0.008	14.671	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.016	0.002	16.841	0.334	0.334	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.784	-0.857	18.652	-11.930	-11.930	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.845	0.898	14.531	16.338	16.338	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.011	0.022	19.443	0.191	0.191	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.011	0.008	22.673	0.364	0.364	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.052	-0.036	19.761	0.289	0.289	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.001	-0.002	22.949	0.139	0.139	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.008	0.008	24.492	0.300	0.300	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.067	-0.021	26.853	0.455	0.455	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.882	-0.921	25.633	-10.669	-10.669	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.002	0.007	27.557	0.299	0.299	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.113	-0.086	30.686	0.354	0.354	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.928	0.956	32.789	8.332	8.332	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.023	0.002	36.008	0.085	0.085	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.960	-0.976	38.553	-6.886	-6.886	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.010	0.005	42.027	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.810	-0.906	44.287	-6.448	-6.448	0.000	0.000	0.000	0.000
71	A	76	TRP	0	0.047	0.009	42.640	-0.235	-0.235	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.808	0.888	42.016	5.955	5.955	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.039	0.032	42.362	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.835	0.896	37.805	7.269	7.269	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.021	-0.009	37.754	-0.237	-0.237	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.006	-0.020	37.727	-0.129	-0.129	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.006	0.012	37.398	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.007	0.003	32.343	-0.249	-0.249	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.036	-0.015	33.298	-0.247	-0.247	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.020	0.006	34.298	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.859	0.912	30.426	8.943	8.943	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.033	-0.015	28.496	-0.335	-0.335	0.000	0.000	0.000	0.000
83	A	88	ARG	1	0.830	0.880	29.984	7.691	7.691	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.943	-0.965	31.167	-8.822	-8.822	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.018	-0.021	26.400	-0.283	-0.283	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.065	-0.040	24.267	-0.466	-0.466	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.030	0.040	27.817	0.044	0.044	0.000	0.000	0.000	0.000
88	A	93	GLN	0	-0.018	-0.012	26.934	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	94	GLN	0	0.014	-0.003	23.158	-0.505	-0.505	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.102	0.054	25.904	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.073	-0.037	21.498	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.004	-0.018	19.362	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.064	0.042	23.407	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.045	0.033	26.820	0.134	0.134	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.097	-0.055	20.953	0.077	0.077	0.000	0.000	0.000	0.000
96	A	101	TRP	0	0.029	0.017	24.448	0.038	0.038	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.058	0.026	25.418	0.118	0.118	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.885	0.962	26.941	9.843	9.843	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.058	-0.041	23.727	0.147	0.147	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.047	0.038	24.928	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.004	-0.048	21.368	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.033	-0.010	20.303	-0.482	-0.482	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.011	0.004	19.643	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.002	-0.020	20.080	0.535	0.535	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.059	0.035	21.530	0.402	0.402	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.018	-0.042	23.217	0.597	0.597	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.902	0.960	20.609	12.257	12.257	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.023	0.016	24.823	0.336	0.336	0.000	0.000	0.000	0.000
109	A	114	MET	0	0.004	0.019	27.682	0.430	0.430	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.032	-0.037	28.427	0.184	0.184	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.865	-0.915	30.388	-8.194	-8.194	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.715	-0.802	32.186	-7.591	-7.591	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.018	-0.016	33.682	0.280	0.280	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.006	-0.003	33.343	0.253	0.253	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.053	-0.036	36.201	0.453	0.453	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.039	-0.010	38.137	0.225	0.225	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.007	-0.011	38.130	0.179	0.179	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.837	0.900	39.692	7.301	7.301	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.057	-0.028	42.356	0.167	0.167	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.051	-0.038	44.189	0.152	0.152	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.022	0.018	46.152	0.136	0.136	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.067	-0.027	44.929	0.091	0.091	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.042	0.028	46.129	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.778	-0.882	42.616	-7.038	-7.038	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.949	-0.977	42.636	-6.381	-6.381	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.803	-0.884	43.299	-6.244	-6.244	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.022	0.011	38.901	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.022	0.003	37.092	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.022	-0.010	37.662	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.849	0.903	39.860	6.222	6.222	0.000	0.000	0.000	0.000
131	A	136	TYR	0	0.054	0.024	30.622	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.007	0.015	34.286	0.044	0.044	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.894	0.929	36.269	6.927	6.927	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.008	0.030	37.205	0.004	0.004	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.055	0.014	31.338	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.013	0.015	33.835	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.000	0.024	35.326	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.029	0.004	33.299	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.004	-0.016	30.796	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.051	-0.031	32.546	-0.144	-0.144	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.026	-0.009	34.857	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.026	0.012	30.467	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.080	-0.057	30.271	-0.201	-0.201	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.056	-0.033	31.973	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.872	-0.893	34.782	-7.659	-7.659	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.073	0.053	31.453	0.017	0.017	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.074	-0.047	31.237	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.044	0.005	47.159	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.932	0.965	47.046	6.277	6.277	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.019	0.006	50.997	0.015	0.015	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.018	-0.001	49.604	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	172	VAL	0	0.003	0.005	50.631	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.023	-0.010	53.717	0.042	0.042	0.000	0.000	0.000	0.000
154	A	174	GLY	0	0.023	0.012	56.318	0.076	0.076	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.002	-0.023	58.182	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.825	-0.905	60.549	-4.580	-4.580	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.002	0.002	63.792	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.906	-0.951	65.849	-4.304	-4.304	0.000	0.000	0.000	0.000
159	A	179	ARG	1	0.893	0.964	59.890	4.922	4.922	0.000	0.000	0.000	0.000
160	A	180	PHE	0	-0.082	-0.059	58.780	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.075	0.054	62.411	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.014	-0.003	61.250	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	183	LEU	0	0.014	0.000	55.850	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	184	SER	0	-0.052	-0.048	59.619	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	185	HIS	0	-0.032	0.003	62.135	0.053	0.053	0.000	0.000	0.000	0.000
166	A	186	PHE	0	0.026	0.014	57.945	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.006	0.017	56.956	-0.095	-0.095	0.000	0.000	0.000	0.000
168	A	188	ARG	1	0.825	0.908	54.720	5.274	5.274	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.882	-0.952	56.085	-5.157	-5.157	0.000	0.000	0.000	0.000
170	A	190	ILE	0	-0.020	0.011	51.575	-0.091	-0.091	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.876	0.908	47.759	6.083	6.083	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.031	-0.029	45.778	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.049	0.017	42.061	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	194	GLY	0	-0.005	-0.002	41.422	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	195	ALA	0	-0.059	-0.024	41.518	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.801	-0.877	43.878	-6.308	-6.308	0.000	0.000	0.000	0.000
177	A	197	ARG	1	0.922	0.968	37.634	7.420	7.420	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.043	0.027	39.576	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.058	0.030	40.492	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	200	ALA	0	0.037	0.020	42.735	0.048	0.048	0.000	0.000	0.000	0.000
181	A	201	PHE	0	-0.037	-0.025	35.841	0.002	0.002	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.925	-0.974	40.746	-6.957	-6.957	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.943	-0.961	42.659	-6.094	-6.094	0.000	0.000	0.000	0.000
184	A	204	ILE	0	-0.031	-0.018	42.529	0.082	0.082	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.006	-0.004	39.058	0.023	0.023	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.008	-0.002	42.444	0.049	0.049	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.009	0.016	45.631	0.098	0.098	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.010	-0.014	41.708	0.144	0.144	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.012	-0.018	41.410	0.039	0.039	0.000	0.000	0.000	0.000
190	A	210	ALA	0	0.019	0.018	45.375	0.075	0.075	0.000	0.000	0.000	0.000
191	A	211	HIS	0	-0.028	-0.026	45.128	0.139	0.139	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.055	-0.018	42.544	0.037	0.037	0.000	0.000	0.000	0.000
193	A	213	GLU	-1	-0.804	-0.911	47.226	-5.922	-5.922	0.000	0.000	0.000	0.000
194	A	214	ALA	0	-0.055	-0.016	49.749	0.085	0.085	0.000	0.000	0.000	0.000
195	A	215	ALA	0	-0.075	-0.038	49.198	0.083	0.083	0.000	0.000	0.000	0.000
196	A	216	ALA	0	-0.005	0.014	49.008	0.007	0.007	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.039	-0.009	50.404	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)