FMO DATABASE

FMODB ID: NN16Q

Calculation Name: 1OR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OR7

Chain ID: A

ChEMBL ID:

UniProt ID: P0AGB6

Base Structure: X-ray

Registration Date: 2023-09-21

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1718213.325496
FMO2-HF: Nuclear repulsion	1646494.667485
FMO2-HF: Total energy	-71718.658011
FMO2-MP2: Total energy	-71928.682156

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:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-27.474	-18.968	4.604	-6.18	-6.934	-0.051

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.010

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	1	MET	0	0.062	-0.003	3.820	-0.779	1.897	-0.041	-1.573	-1.063	0.003
4	A	2	SER	0	0.098	0.062	7.427	0.044	0.044	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.736	-0.846	4.618	1.344	1.458	-0.001	-0.020	-0.094	0.000
6	A	4	GLN	0	-0.006	-0.050	8.294	0.324	0.324	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.014	0.020	10.273	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.021	-0.010	12.036	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.751	-0.811	10.797	1.562	1.562	0.000	0.000	0.000	0.000
10	A	8	GLN	0	0.017	-0.006	13.728	0.013	0.013	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.002	0.007	16.186	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.039	-0.033	14.973	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.009	-0.002	16.509	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.869	-0.909	19.056	0.303	0.303	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.889	0.940	21.576	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.018	-0.001	20.687	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.043	-0.023	22.293	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.915	0.966	24.982	-0.225	-0.225	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.024	0.021	26.877	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.895	-0.950	24.729	0.181	0.181	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.058	0.005	24.285	0.020	0.020	0.000	0.000	0.000	0.000
22	A	20	LYS	1	0.931	0.969	23.700	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.003	-0.006	20.668	0.007	0.007	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.040	0.011	19.296	0.053	0.053	0.000	0.000	0.000	0.000
25	A	23	ASN	0	0.026	0.013	19.205	0.059	0.059	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.018	0.000	16.761	0.012	0.012	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.027	-0.008	14.401	0.052	0.052	0.000	0.000	0.000	0.000
28	A	26	VAL	0	0.007	0.004	14.688	0.133	0.133	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.009	0.006	14.829	0.057	0.057	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.817	0.928	9.752	-0.878	-0.878	0.000	0.000	0.000	0.000
31	A	29	TYR	0	-0.140	-0.157	9.062	0.467	0.467	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.013	0.008	12.467	0.024	0.024	0.000	0.000	0.000	0.000
33	A	31	HIS	0	0.077	0.033	12.048	0.053	0.053	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.925	0.973	5.440	-4.171	-4.171	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.019	0.005	10.895	0.046	0.046	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.036	0.016	13.945	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.026	-0.006	11.538	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.002	0.003	11.873	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.017	-0.004	14.127	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.056	-0.026	16.301	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.905	0.959	12.989	-0.835	-0.835	0.000	0.000	0.000	0.000
42	A	40	TYR	0	-0.077	-0.042	16.744	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.010	0.008	21.159	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.067	0.035	22.973	0.009	0.009	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.033	0.002	23.318	0.014	0.014	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.029	0.016	24.373	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.813	-0.916	25.998	0.227	0.227	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.080	-0.033	19.779	0.029	0.029	0.000	0.000	0.000	0.000
49	A	47	PRO	0	-0.003	-0.012	21.910	0.043	0.043	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.822	-0.906	23.370	0.253	0.253	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.000	0.005	21.272	0.023	0.023	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.036	-0.018	18.124	0.050	0.050	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.015	-0.007	20.472	0.034	0.034	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.871	-0.940	23.174	0.342	0.342	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.023	-0.020	19.245	0.013	0.013	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.008	-0.009	15.609	0.044	0.044	0.000	0.000	0.000	0.000
57	A	55	ILE	0	-0.004	0.008	20.701	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.873	0.938	22.991	-0.412	-0.412	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.010	-0.002	19.239	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.027	-0.017	21.227	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.959	0.972	23.213	-0.301	-0.301	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.006	0.018	23.090	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.012	0.001	19.374	0.023	0.023	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.886	-0.927	22.964	0.311	0.311	0.000	0.000	0.000	0.000
65	A	63	SER	0	-0.093	-0.062	24.449	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.073	-0.010	15.739	0.031	0.031	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.975	0.974	21.216	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.013	0.012	17.580	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.904	-0.938	18.091	0.477	0.477	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.067	-0.043	14.312	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.002	-0.005	10.275	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.066	0.030	12.285	0.010	0.010	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.031	0.016	6.681	0.150	0.150	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.007	0.000	9.714	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	73	TRP	0	0.001	0.009	11.824	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	74	LEU	0	0.021	0.009	13.164	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	75	TYR	0	0.044	-0.005	7.850	-0.199	-0.199	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.950	0.987	14.049	-0.884	-0.884	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.039	0.032	16.728	-0.094	-0.094	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.016	0.022	16.078	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	79	VAL	0	0.005	0.001	15.923	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	80	ASN	0	-0.021	-0.019	18.549	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.072	-0.039	21.278	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.061	0.031	20.343	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.942	0.966	21.108	-0.527	-0.527	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.056	-0.045	23.981	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	85	TYR	0	0.034	0.027	25.572	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	86	LEU	0	-0.006	-0.007	23.975	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.060	-0.018	27.519	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.020	-0.013	30.167	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	89	GLN	0	0.028	0.029	29.205	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	90	GLY	0	0.008	0.014	31.575	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.865	0.928	33.016	-0.223	-0.223	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.894	0.951	33.006	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.012	0.002	37.547	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.009	0.002	40.699	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	SER	0	0.032	-0.018	42.717	0.000	0.000	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.003	0.034	38.549	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.892	-0.948	37.437	0.138	0.138	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.033	-0.020	39.685	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.865	-0.932	41.235	0.097	0.097	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.037	-0.018	37.276	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.057	-0.038	39.250	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.999	-1.004	41.243	0.072	0.072	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.045	-0.014	40.419	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-1.013	-0.977	36.622	0.095	0.095	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.032	-0.027	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.027	-0.014	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.913	-0.978	43.272	0.059	0.059	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.075	-0.027	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.044	-0.035	49.270	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.019	-0.038	45.515	0.002	0.002	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.053	0.087	41.136	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.015	-0.008	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.030	-0.014	23.022	0.021	0.021	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.041	0.018	17.820	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.023	0.027	20.134	0.034	0.034	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.022	-0.005	14.662	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.818	-0.913	15.531	-0.334	-0.334	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.932	-0.947	16.877	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.027	0.008	14.136	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.918	0.954	8.201	0.537	0.537	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.012	-0.024	13.999	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.041	-0.010	16.793	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.024	0.008	11.192	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	132	PHE	0	0.002	-0.012	8.200	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.954	0.996	13.947	0.346	0.346	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.021	-0.016	16.147	0.039	0.039	0.000	0.000	0.000	0.000
129	A	135	ILE	0	0.000	0.013	10.395	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.944	-0.978	14.703	-0.733	-0.733	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.088	-0.042	16.996	0.067	0.067	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.061	-0.022	14.681	0.039	0.039	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.029	-0.007	18.582	0.004	0.004	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.876	-0.943	17.344	-0.856	-0.856	0.000	0.000	0.000	0.000
135	A	141	ASP	-1	-0.881	-0.946	16.423	-0.752	-0.752	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.044	-0.040	15.298	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.989	1.021	13.162	0.631	0.631	0.000	0.000	0.000	0.000
138	A	144	MET	0	0.061	0.100	11.102	-0.308	-0.308	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.034	0.012	10.800	-0.306	-0.306	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.041	-0.035	8.793	-0.317	-0.317	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.046	-0.074	7.362	-0.781	-0.781	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.018	0.004	6.308	-1.180	-1.180	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.728	0.860	4.469	2.936	3.103	-0.001	-0.023	-0.143	0.000
144	A	150	GLU	-1	-0.861	-0.937	3.493	-5.967	-5.218	0.016	-0.339	-0.427	-0.002
145	A	151	LEU	0	-0.098	-0.051	2.192	-16.070	-13.213	4.116	-3.431	-3.541	-0.043
146	A	152	ASP	-1	-0.873	-0.926	3.033	-1.848	-0.574	0.173	-0.634	-0.813	-0.005
147	A	153	GLY	0	-0.021	-0.043	2.913	-0.487	0.249	0.299	-0.317	-0.719	-0.003
148	A	154	LEU	0	-0.033	-0.003	3.390	2.264	2.197	0.043	0.157	-0.134	-0.001
149	A	155	SER	0	-0.049	-0.028	7.073	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.009	-0.032	9.607	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.913	-0.946	12.278	-0.409	-0.409	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.824	-0.908	9.639	-1.044	-1.044	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.022	-0.015	8.299	0.067	0.067	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.019	-0.023	12.418	0.070	0.070	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.017	0.019	15.823	0.059	0.059	0.000	0.000	0.000	0.000
156	A	162	ILE	0	-0.026	-0.008	11.877	0.033	0.033	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.115	-0.065	14.517	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	164	ASP	-1	-0.908	-0.924	17.205	-0.367	-0.367	0.000	0.000	0.000	0.000
159	A	165	CYS	0	-0.062	-0.028	18.000	0.002	0.002	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.034	0.014	19.209	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.116	0.043	16.795	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.054	-0.023	17.035	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.016	-0.006	19.052	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	VAL	0	0.053	0.037	12.654	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.921	0.965	14.392	0.322	0.322	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.023	-0.025	15.486	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.902	0.969	15.361	0.736	0.736	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.046	0.020	9.823	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.045	-0.019	12.992	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.967	0.975	15.511	0.472	0.472	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.053	0.044	13.205	0.047	0.047	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.846	0.900	8.103	1.478	1.478	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.917	-0.957	14.389	-0.328	-0.328	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.048	-0.012	17.570	0.060	0.060	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.025	-0.034	12.283	0.039	0.039	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.828	-0.914	16.449	-0.266	-0.266	0.000	0.000	0.000	0.000
177	A	183	ASN	0	0.015	0.011	17.783	0.085	0.085	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.850	0.930	19.243	0.380	0.380	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.038	-0.010	15.522	0.022	0.022	0.000	0.000	0.000	0.000
180	A	186	GLN	0	-0.057	-0.046	18.946	0.099	0.099	0.000	0.000	0.000	0.000
181	A	187	PRO	0	-0.077	-0.007	20.569	0.026	0.026	0.000	0.000	0.000	0.000

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