FMO DATABASE

FMODB ID: R8M88

Calculation Name: 4OPH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPH

Chain ID: A

ChEMBL ID:

UniProt ID: Q20NS3

Base Structure: X-ray

Registration Date: 2023-09-22

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079800.677632
FMO2-HF: Nuclear repulsion	1999336.059485
FMO2-HF: Total energy	-80464.618147
FMO2-MP2: Total energy	-80696.909814

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-26.824	-27.32	22.591	-10.673	-11.423	0.093

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.801 / q_NPA : -0.901

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	4	ASN	0	0.009	-0.011	1.746	-52.809	-56.777	20.925	-8.913	-8.045	0.101
4	A	5	THR	0	0.002	0.012	2.426	-15.502	-12.383	1.666	-1.672	-3.113	-0.008
5	A	6	VAL	0	0.030	0.024	4.250	-6.636	-6.283	0.000	-0.088	-0.265	0.000
6	A	7	SER	0	-0.013	-0.011	6.295	-6.592	-6.592	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.007	-0.020	6.585	-4.897	-4.897	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.008	0.010	8.119	-3.603	-3.603	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.051	0.020	9.811	-3.253	-3.253	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.029	0.023	11.941	-2.221	-2.221	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.814	-0.869	12.190	21.449	21.449	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.070	-0.039	13.057	-1.766	-1.766	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.012	0.018	15.810	-1.553	-1.553	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.022	0.004	16.530	-1.195	-1.195	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.023	-0.020	18.432	-1.286	-1.286	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.004	-0.001	20.026	-0.880	-0.880	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.002	-0.002	22.030	-0.797	-0.797	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.791	0.882	20.601	-14.961	-14.961	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.839	0.917	24.271	-11.024	-11.024	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.969	0.982	26.168	-11.383	-11.383	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.012	0.004	27.745	-0.415	-0.415	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.027	-0.020	28.774	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.857	-0.918	29.690	10.161	10.161	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.098	-0.032	31.981	-0.308	-0.308	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.971	-0.997	33.448	7.954	7.954	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.012	-0.008	33.075	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.085	-0.024	31.192	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.787	-0.894	31.447	9.791	9.791	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.039	-0.010	31.656	0.262	0.262	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.083	0.034	29.556	0.279	0.279	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.021	-0.008	26.340	0.571	0.571	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.054	0.036	26.673	0.486	0.486	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.853	-0.910	27.334	10.337	10.337	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.899	0.931	23.131	-11.324	-11.324	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.010	0.018	22.343	0.600	0.600	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.864	0.914	22.650	-10.339	-10.339	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.026	-0.019	22.117	0.320	0.320	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.799	-0.879	18.559	15.634	15.634	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.012	0.036	17.913	0.594	0.594	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.044	-0.023	18.892	0.325	0.325	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.007	-0.003	15.839	0.687	0.687	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.004	0.010	13.464	1.051	1.051	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.900	0.940	14.346	-12.526	-12.526	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.000	0.004	15.255	0.207	0.207	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.854	0.888	9.349	-23.211	-23.211	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.015	0.008	10.231	1.466	1.466	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.023	0.001	12.064	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.109	-0.057	9.709	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.058	-0.014	5.565	0.684	0.684	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.007	0.013	8.450	0.890	0.890	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.032	-0.011	8.671	0.346	0.346	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.849	-0.921	12.288	15.609	15.609	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.016	-0.025	14.832	0.672	0.672	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.839	-0.892	16.491	14.655	14.655	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.039	-0.012	16.079	0.522	0.522	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.017	0.020	12.805	0.670	0.670	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.001	-0.018	14.325	0.915	0.915	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.837	0.916	17.218	-14.879	-14.879	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.004	0.008	13.978	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.026	-0.001	14.729	0.293	0.293	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.761	0.863	15.674	-14.315	-14.315	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.034	0.004	17.059	-0.517	-0.517	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.045	-0.018	11.355	0.123	0.123	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.015	-0.001	15.377	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.826	-0.882	17.576	13.594	13.594	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.824	0.890	16.629	-18.624	-18.624	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.009	-0.011	14.160	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.009	-0.006	18.438	-0.550	-0.550	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.901	-0.941	21.424	12.015	12.015	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.927	-0.924	18.287	16.889	16.889	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.938	-0.976	21.492	13.458	13.458	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.056	-0.015	23.343	0.479	0.479	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.901	-0.962	25.784	11.508	11.508	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.908	-0.968	27.675	10.022	10.022	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.062	-0.035	30.474	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.012	0.019	25.339	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.785	0.886	24.158	-12.741	-12.741	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.022	-0.006	26.224	-0.311	-0.311	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.013	-0.017	28.883	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.015	-0.019	27.381	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.046	0.027	30.201	0.217	0.217	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.057	-0.015	31.013	-0.256	-0.256	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.011	-0.010	31.561	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.001	0.017	34.199	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.004	-0.016	35.452	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.002	0.010	33.721	-0.313	-0.313	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.927	0.975	36.942	-7.722	-7.722	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.007	-0.008	33.224	0.154	0.154	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.052	-0.012	37.809	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.030	-0.025	38.175	0.290	0.290	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.717	-0.784	39.653	7.920	7.920	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.070	-0.024	35.510	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.023	0.008	40.647	0.068	0.068	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.039	-0.011	38.550	0.145	0.145	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.882	-0.924	40.031	7.535	7.535	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.766	-0.849	40.799	7.652	7.652	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.065	-0.039	35.155	0.219	0.219	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.108	-0.040	35.851	0.305	0.305	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.874	0.925	37.106	-7.796	-7.796	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.931	-0.958	37.225	8.257	8.257	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.013	-0.025	31.800	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.051	-0.028	34.344	0.231	0.231	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.047	0.012	29.588	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.007	-0.003	34.767	0.088	0.088	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.073	-0.029	34.389	0.138	0.138	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.031	0.014	29.738	0.053	0.053	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.907	0.964	28.690	-9.935	-9.935	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.016	0.007	24.688	-0.179	-0.179	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.940	0.976	23.274	-12.339	-12.339	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.024	0.004	18.579	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.036	-0.015	20.489	0.298	0.298	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.076	0.045	20.269	-0.271	-0.271	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.015	-0.024	18.239	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.014	0.023	20.032	-0.463	-0.463	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.042	-0.019	22.730	0.356	0.356	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.007	0.005	24.033	-0.494	-0.494	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.854	0.915	25.080	-11.821	-11.821	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.019	0.005	29.099	-0.242	-0.242	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.711	-0.870	32.213	8.946	8.946	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.086	-0.058	33.698	0.111	0.111	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.028	-0.017	35.526	-0.189	-0.189	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.005	-0.009	38.750	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.056	-0.014	40.775	0.044	0.044	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.879	-0.937	43.423	6.701	6.701	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.789	0.899	43.612	-6.916	-6.916	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.028	0.005	45.034	0.068	0.068	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.018	-0.013	39.603	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.035	-0.022	42.020	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.006	-0.005	35.343	0.132	0.132	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.807	0.877	38.431	-7.808	-7.808	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.002	-0.025	34.831	0.279	0.279	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.042	0.038	35.319	-0.340	-0.340	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.007	-0.017	33.432	0.390	0.390	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.018	0.013	32.427	-0.240	-0.240	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.008	-0.005	34.165	0.156	0.156	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.018	0.023	33.179	-0.148	-0.148	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.035	-0.029	35.285	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.817	-0.884	39.045	8.157	8.157	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.858	0.899	34.190	-8.526	-8.526	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.005	-0.007	32.549	0.047	0.047	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.905	-0.947	29.572	10.751	10.751	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.007	-0.014	27.925	0.568	0.568	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.026	-0.011	28.694	-0.506	-0.506	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.032	-0.022	28.883	0.367	0.367	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.031	-0.023	30.158	0.276	0.276	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.005	0.017	31.539	-0.361	-0.361	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.819	0.906	32.788	-9.164	-9.164	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.021	-0.004	35.430	-0.195	-0.195	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.015	-0.016	37.570	0.040	0.040	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.011	-0.030	41.113	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.888	-0.940	43.838	6.488	6.488	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.950	-0.966	46.912	6.872	6.872	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.031	0.040	44.779	0.158	0.158	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.043	0.018	42.153	0.038	0.038	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.014	0.006	35.555	0.035	0.035	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.062	0.037	37.408	0.030	0.030	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.004	-0.017	33.505	0.189	0.189	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.825	-0.907	29.960	10.445	10.445	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.001	0.002	27.468	0.308	0.308	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.018	0.007	26.873	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.023	0.011	24.459	0.414	0.414	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.019	-0.016	19.345	0.062	0.062	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.012	0.014	18.081	0.118	0.118	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.060	-0.047	15.274	1.085	1.085	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.053	-0.002	12.127	-0.641	-0.641	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.007	-0.005	14.146	1.072	1.072	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.051	0.035	17.374	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.002	0.011	20.512	-0.384	-0.384	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.037	0.005	23.195	-0.277	-0.277	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.745	-0.886	25.877	10.633	10.633	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.982	-0.994	26.293	11.258	11.258	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.825	-0.905	22.758	13.836	13.836	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.015	-0.011	25.601	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.794	0.922	28.610	-10.505	-10.505	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.027	-0.024	25.799	-0.590	-0.590	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.007	0.010	26.782	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.005	0.001	28.447	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.004	0.007	31.963	-0.222	-0.222	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.052	-0.039	27.396	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.019	-0.002	30.654	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.034	0.001	32.222	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.010	0.020	34.483	-0.161	-0.161	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.034	-0.024	33.346	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.003	-0.020	34.312	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.889	-0.938	36.961	7.603	7.603	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.090	-0.035	35.014	-0.209	-0.209	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.024	-0.002	36.244	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.886	-0.920	40.223	7.250	7.250	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.010	-0.029	40.018	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.050	-0.016	42.854	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.009	-0.001	38.329	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.780	0.895	41.583	-7.417	-7.417	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.033	0.026	37.988	0.112	0.112	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.031	-0.003	40.349	-0.197	-0.197	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.774	-0.891	41.751	7.413	7.413	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.018	-0.034	40.801	0.056	0.056	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.084	0.034	35.542	0.128	0.128	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.015	0.027	39.042	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.712	0.849	41.058	-7.372	-7.372	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.086	-0.064	37.701	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.010	0.014	35.482	0.137	0.137	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.010	0.004	34.872	0.272	0.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)