FMO DATABASE

FMODB ID: JQ3K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1717326.418729
FMO2-HF: Nuclear repulsion	1645605.770158
FMO2-HF: Total energy	-71720.648572
FMO2-MP2: Total energy	-71930.464964

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.
-24.569	-16.727	3.982	-5.485	-6.337	-0.044

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 : 0.021 / q_NPA : 0.017

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	0.071	0.016	3.820	-0.427	2.076	-0.037	-1.483	-0.983	0.003
4	A	2	SER	0	0.093	0.050	7.427	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.861	-0.916	4.560	0.472	0.548	-0.001	-0.011	-0.064	0.000
6	A	4	GLN	0	0.019	-0.011	8.142	0.440	0.440	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.000	0.012	10.273	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.000	-0.002	12.152	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.771	-0.854	10.553	1.619	1.619	0.000	0.000	0.000	0.000
10	A	8	GLN	0	0.014	0.021	13.728	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.015	0.010	16.186	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.034	-0.027	14.904	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.011	-0.004	16.446	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.823	-0.904	19.056	0.267	0.267	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.848	0.920	21.072	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.030	-0.011	20.681	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.057	-0.033	22.370	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.830	0.922	24.982	-0.280	-0.280	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.031	0.026	26.872	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.856	-0.926	24.595	0.205	0.205	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.048	-0.003	24.303	0.019	0.019	0.000	0.000	0.000	0.000
22	A	20	LYS	1	0.938	0.971	23.737	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.002	-0.003	20.688	0.009	0.009	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.044	0.009	19.311	0.058	0.058	0.000	0.000	0.000	0.000
25	A	23	ASN	0	0.016	0.011	19.273	0.053	0.053	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.018	-0.003	16.814	0.015	0.015	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.024	-0.007	14.356	0.058	0.058	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.001	0.004	14.786	0.137	0.137	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.017	0.007	14.919	0.058	0.058	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.803	0.892	9.146	-0.950	-0.950	0.000	0.000	0.000	0.000
31	A	29	TYR	0	-0.083	-0.097	8.668	0.570	0.570	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.013	0.014	12.608	0.018	0.018	0.000	0.000	0.000	0.000
33	A	31	HIS	0	0.069	0.033	12.181	0.036	0.036	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.875	0.952	6.648	-2.363	-2.363	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.014	0.005	10.870	0.038	0.038	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.035	0.014	13.922	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.029	-0.005	11.775	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.012	-0.005	12.363	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.014	-0.004	14.115	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.044	-0.020	16.338	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.903	0.955	12.475	-0.844	-0.844	0.000	0.000	0.000	0.000
42	A	40	TYR	0	-0.062	-0.038	16.888	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.006	0.006	21.153	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.074	0.044	22.961	0.009	0.009	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.036	0.005	23.315	0.015	0.015	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.024	0.014	24.357	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.796	-0.884	25.848	0.233	0.233	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.067	-0.029	19.634	0.030	0.030	0.000	0.000	0.000	0.000
49	A	47	PRO	0	0.001	-0.008	21.889	0.045	0.045	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.822	-0.907	23.345	0.265	0.265	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.008	0.007	21.336	0.024	0.024	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.034	-0.016	18.066	0.052	0.052	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.017	-0.005	20.449	0.044	0.044	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.800	-0.898	23.148	0.363	0.363	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.026	-0.018	19.205	0.013	0.013	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.015	-0.008	15.420	0.047	0.047	0.000	0.000	0.000	0.000
57	A	55	ILE	0	-0.008	0.005	20.676	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.803	0.888	23.009	-0.425	-0.425	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.014	-0.005	19.191	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.022	-0.010	21.227	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.964	0.975	23.213	-0.309	-0.309	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.006	0.018	23.097	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.007	0.000	19.391	0.025	0.025	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.885	-0.926	22.964	0.327	0.327	0.000	0.000	0.000	0.000
65	A	63	SER	0	-0.081	-0.058	24.548	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.065	-0.009	15.714	0.036	0.036	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.967	0.975	21.208	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.007	0.011	17.578	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.909	-0.944	18.090	0.505	0.505	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.055	-0.034	14.212	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.001	0.003	10.222	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.061	0.019	12.280	0.012	0.012	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.022	0.011	6.583	0.201	0.201	0.000	0.000	0.000	0.000
74	A	72	THR	0	0.017	0.012	9.983	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	73	TRP	0	-0.003	0.005	11.809	-0.133	-0.133	0.000	0.000	0.000	0.000
76	A	74	LEU	0	0.027	0.012	13.222	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	75	TYR	0	0.045	-0.004	7.391	-0.197	-0.197	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.955	0.992	14.036	-0.912	-0.912	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.052	0.045	16.709	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.009	0.008	16.008	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	79	VAL	0	0.003	0.000	15.874	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	80	ASN	0	-0.065	-0.044	18.540	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.040	-0.011	21.263	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.053	0.028	20.350	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.945	0.968	20.963	-0.524	-0.524	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.060	-0.045	23.974	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	85	TYR	0	-0.010	-0.019	25.625	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	86	LEU	0	0.005	-0.004	24.030	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.064	-0.023	27.511	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.019	-0.010	30.161	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	89	GLN	0	0.042	0.029	29.287	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.002	0.010	31.582	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.866	0.928	33.010	-0.222	-0.222	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.901	0.957	33.508	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.004	-0.002	37.538	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.018	0.000	40.692	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	SER	0	0.021	-0.012	42.709	0.000	0.000	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.027	0.014	38.135	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.865	-0.935	37.256	0.139	0.139	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.025	-0.016	39.676	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.878	-0.932	41.166	0.099	0.099	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.037	-0.020	37.216	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.053	-0.038	39.238	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.993	-0.999	41.233	0.071	0.071	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.052	-0.018	40.426	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-1.008	-0.976	36.583	0.096	0.096	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.054	-0.034	39.862	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.010	-0.007	41.575	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.894	-0.964	43.050	0.058	0.058	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.086	-0.030	46.629	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.052	-0.040	48.909	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.016	-0.035	45.214	0.002	0.002	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.051	0.078	41.073	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.005	-0.013	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.026	-0.012	22.851	0.022	0.022	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.040	0.020	17.721	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.025	0.029	19.758	0.035	0.035	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.034	0.002	14.243	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.837	-0.926	14.792	-0.355	-0.355	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.926	-0.954	16.611	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.024	0.009	14.039	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.914	0.959	8.538	0.528	0.528	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.033	-0.029	13.778	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.022	-0.004	16.640	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.018	0.011	10.970	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.002	-0.016	8.066	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.970	0.999	13.902	0.348	0.348	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.032	-0.020	16.095	0.041	0.041	0.000	0.000	0.000	0.000
129	A	135	ILE	0	0.002	0.003	10.403	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.869	-0.909	14.752	-0.750	-0.750	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.093	-0.048	17.094	0.072	0.072	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.059	-0.019	14.711	0.044	0.044	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.033	0.000	18.696	0.003	0.003	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.805	-0.907	16.994	-0.891	-0.891	0.000	0.000	0.000	0.000
135	A	141	ASP	-1	-0.828	-0.898	16.382	-0.741	-0.741	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.041	-0.037	15.357	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.844	0.922	13.252	0.624	0.624	0.000	0.000	0.000	0.000
138	A	144	MET	0	0.063	0.040	11.316	-0.278	-0.278	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.025	0.011	10.761	-0.292	-0.292	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.038	-0.029	8.917	-0.303	-0.303	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.007	-0.011	7.400	-0.828	-0.828	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.013	0.010	6.215	-1.123	-1.123	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.734	0.871	4.061	2.940	3.241	-0.001	-0.087	-0.213	0.000
144	A	150	GLU	-1	-0.837	-0.917	3.721	-5.036	-4.461	0.012	-0.239	-0.349	-0.001
145	A	151	LEU	0	-0.078	-0.045	2.282	-14.873	-12.217	3.602	-2.999	-3.258	-0.037
146	A	152	ASP	-1	-0.867	-0.927	3.460	-2.204	-1.240	0.058	-0.444	-0.577	-0.003
147	A	153	GLY	0	-0.023	-0.046	2.946	-0.782	0.050	0.304	-0.370	-0.766	-0.005
148	A	154	LEU	0	-0.050	-0.012	3.399	2.288	2.223	0.045	0.148	-0.127	-0.001
149	A	155	SER	0	-0.063	-0.076	7.092	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.003	-0.038	9.722	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.884	-0.938	12.404	-0.410	-0.410	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.790	-0.853	10.007	-1.031	-1.031	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.021	-0.015	8.348	0.069	0.069	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.018	-0.026	12.434	0.067	0.067	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.015	0.020	15.832	0.058	0.058	0.000	0.000	0.000	0.000
156	A	162	ILE	0	-0.030	-0.012	11.846	0.033	0.033	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.112	-0.063	14.446	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	164	ASP	-1	-0.915	-0.932	17.172	-0.364	-0.364	0.000	0.000	0.000	0.000
159	A	165	CYS	0	-0.107	-0.028	17.721	0.004	0.004	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.076	0.019	19.264	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.098	0.042	16.969	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.040	-0.018	17.181	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.027	0.005	19.046	0.005	0.005	0.000	0.000	0.000	0.000
164	A	170	VAL	0	0.044	0.032	12.801	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.912	0.962	14.529	0.301	0.301	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.029	-0.029	15.666	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.845	0.917	15.403	0.719	0.719	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.031	0.015	10.004	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.051	-0.019	13.137	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.912	0.937	15.574	0.439	0.439	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.046	0.041	13.322	0.044	0.044	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.829	0.886	7.807	1.434	1.434	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.843	-0.912	14.256	-0.305	-0.305	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.023	0.006	17.619	0.064	0.064	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.015	-0.026	12.180	0.042	0.042	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.855	-0.921	16.341	-0.249	-0.249	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.051	-0.034	17.711	0.091	0.091	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.887	0.949	18.997	0.383	0.383	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.042	-0.019	15.331	0.021	0.021	0.000	0.000	0.000	0.000
180	A	186	GLN	0	-0.061	-0.050	18.714	0.089	0.089	0.000	0.000	0.000	0.000
181	A	187	PRO	0	-0.060	0.004	20.567	0.025	0.025	0.000	0.000	0.000	0.000

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