FMO DATABASE

FMODB ID: 3Q2ML

Calculation Name: 1Y97-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1Y97

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9BQ50

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2576757.315182
FMO2-HF: Nuclear repulsion	2491649.264724
FMO2-HF: Total energy	-85108.050458
FMO2-MP2: Total energy	-85354.884869

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:ALA)

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

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.
-1.34	0.763	-0.008	-1.045	-1.05	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.012

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].
3	A	1	MET	0	-0.012	0.004	3.797	-0.636	1.467	-0.008	-1.045	-1.050
4	A	2	SER	0	-0.007	0.001	5.451	0.351	0.351	0.000	0.000	0.000
5	A	3	GLU	-1	-0.921	-0.972	9.252	-0.691	-0.691	0.000	0.000	0.000
6	A	4	ALA	0	-0.046	-0.002	12.096	0.047	0.047	0.000	0.000	0.000
7	A	5	PRO	0	-0.038	-0.013	11.839	-0.072	-0.072	0.000	0.000	0.000
8	A	6	ARG	1	0.838	0.912	10.960	0.312	0.312	0.000	0.000	0.000
9	A	7	ALA	0	-0.012	0.007	12.999	0.016	0.016	0.000	0.000	0.000
10	A	8	GLU	-1	-0.785	-0.906	15.808	-0.196	-0.196	0.000	0.000	0.000
11	A	9	THR	0	-0.041	-0.029	18.423	0.025	0.025	0.000	0.000	0.000
12	A	10	PHE	0	-0.012	-0.015	15.891	-0.006	-0.006	0.000	0.000	0.000
13	A	11	VAL	0	0.001	-0.012	22.000	0.007	0.007	0.000	0.000	0.000
14	A	12	PHE	0	0.024	0.008	22.197	0.001	0.001	0.000	0.000	0.000
15	A	13	LEU	0	-0.038	-0.034	26.483	-0.003	-0.003	0.000	0.000	0.000
16	A	14	ASP	-1	-0.874	-0.939	29.125	0.003	0.003	0.000	0.000	0.000
17	A	15	LEU	0	-0.051	-0.029	31.949	-0.005	-0.005	0.000	0.000	0.000
18	A	16	GLU	-1	-0.791	-0.885	34.886	0.003	0.003	0.000	0.000	0.000
19	A	17	ALA	0	0.002	-0.005	37.977	-0.003	-0.003	0.000	0.000	0.000
20	A	18	THR	0	0.018	0.017	39.919	0.003	0.003	0.000	0.000	0.000
21	A	19	GLY	0	0.039	0.009	41.191	0.002	0.002	0.000	0.000	0.000
22	A	20	LEU	0	0.017	0.024	38.561	-0.001	-0.001	0.000	0.000	0.000
23	A	21	PRO	0	0.090	0.015	35.735	-0.002	-0.002	0.000	0.000	0.000
24	A	22	SER	0	-0.068	-0.024	38.339	-0.002	-0.002	0.000	0.000	0.000
25	A	23	VAL	0	-0.055	-0.030	41.602	0.001	0.001	0.000	0.000	0.000
26	A	24	GLU	-1	-0.912	-0.943	40.693	-0.017	-0.017	0.000	0.000	0.000
27	A	25	PRO	0	-0.031	0.006	38.559	-0.001	-0.001	0.000	0.000	0.000
28	A	26	GLU	-1	-0.728	-0.869	39.899	-0.020	-0.020	0.000	0.000	0.000
29	A	27	ILE	0	-0.009	-0.015	35.157	0.002	0.002	0.000	0.000	0.000
30	A	28	ALA	0	-0.008	0.004	39.236	-0.001	-0.001	0.000	0.000	0.000
31	A	29	GLU	-1	-0.832	-0.914	38.551	-0.010	-0.010	0.000	0.000	0.000
32	A	30	LEU	0	-0.014	0.006	33.415	0.000	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.024	-0.021	34.041	-0.001	-0.001	0.000	0.000	0.000
34	A	32	LEU	0	-0.003	-0.004	30.032	-0.001	-0.001	0.000	0.000	0.000
35	A	33	PHE	0	0.001	-0.002	29.222	0.001	0.001	0.000	0.000	0.000
36	A	34	ALA	0	-0.035	-0.018	26.582	-0.001	-0.001	0.000	0.000	0.000
37	A	35	VAL	0	0.029	0.012	23.342	0.003	0.003	0.000	0.000	0.000
38	A	36	HIS	0	0.008	0.020	19.847	0.010	0.010	0.000	0.000	0.000
39	A	37	ARG	1	0.734	0.819	12.171	0.175	0.175	0.000	0.000	0.000
40	A	38	SER	0	0.005	-0.011	19.430	0.012	0.012	0.000	0.000	0.000
41	A	39	SER	0	0.011	-0.012	21.025	0.008	0.008	0.000	0.000	0.000
42	A	40	LEU	0	-0.094	-0.032	19.163	0.012	0.012	0.000	0.000	0.000
43	A	41	GLU	-1	-0.843	-0.923	14.178	-0.091	-0.091	0.000	0.000	0.000
44	A	42	ASN	0	-0.107	-0.051	18.390	0.017	0.017	0.000	0.000	0.000
45	A	43	PRO	0	0.017	0.010	21.093	-0.005	-0.005	0.000	0.000	0.000
46	A	44	GLU	-1	-0.756	-0.851	24.297	-0.011	-0.011	0.000	0.000	0.000
47	A	45	HIS	0	-0.038	-0.037	26.185	0.010	0.010	0.000	0.000	0.000
48	A	46	ASP	-1	-0.913	-0.942	30.958	0.004	0.004	0.000	0.000	0.000
49	A	47	GLU	-1	-0.938	-0.985	33.922	0.017	0.017	0.000	0.000	0.000
50	A	48	SER	0	-0.082	-0.031	34.569	0.002	0.002	0.000	0.000	0.000
51	A	49	GLY	0	-0.018	0.001	33.795	0.002	0.002	0.000	0.000	0.000
52	A	50	ALA	0	-0.038	-0.023	32.544	0.005	0.005	0.000	0.000	0.000
53	A	51	LEU	0	-0.013	0.000	26.463	-0.002	-0.002	0.000	0.000	0.000
54	A	52	VAL	0	-0.029	-0.011	29.935	-0.002	-0.002	0.000	0.000	0.000
55	A	53	LEU	0	-0.012	-0.015	29.136	0.000	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.002	0.000	26.030	0.000	0.000	0.000	0.000	0.000
57	A	55	ARG	1	0.912	0.954	28.624	0.015	0.015	0.000	0.000	0.000
58	A	56	VAL	0	-0.066	-0.031	28.261	-0.002	-0.002	0.000	0.000	0.000
59	A	57	LEU	0	-0.009	-0.005	28.361	-0.002	-0.002	0.000	0.000	0.000
60	A	58	ASP	-1	-0.815	-0.877	29.647	-0.050	-0.050	0.000	0.000	0.000
61	A	59	LYS	1	0.820	0.893	31.078	0.017	0.017	0.000	0.000	0.000
62	A	60	LEU	0	-0.039	-0.013	33.667	-0.002	-0.002	0.000	0.000	0.000
63	A	61	THR	0	0.030	0.004	34.706	0.000	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.067	-0.025	37.401	-0.001	-0.001	0.000	0.000	0.000
65	A	63	CYS	0	0.019	-0.003	39.706	0.001	0.001	0.000	0.000	0.000
66	A	64	MET	0	-0.098	-0.050	39.031	-0.003	-0.003	0.000	0.000	0.000
67	A	65	CYS	0	-0.028	-0.013	44.027	0.002	0.002	0.000	0.000	0.000
68	A	66	PRO	0	-0.059	-0.008	44.357	-0.001	-0.001	0.000	0.000	0.000
69	A	67	GLU	-1	-0.865	-0.932	45.225	-0.022	-0.022	0.000	0.000	0.000
70	A	68	ARG	1	0.803	0.907	42.585	0.018	0.018	0.000	0.000	0.000
71	A	69	PRO	0	-0.048	-0.026	47.501	0.000	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.056	0.016	44.707	0.000	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.049	-0.031	44.935	0.001	0.001	0.000	0.000	0.000
74	A	72	ALA	0	0.005	-0.013	47.387	0.000	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.810	0.883	44.217	-0.012	-0.012	0.000	0.000	0.000
76	A	74	ALA	0	0.072	0.051	43.612	0.001	0.001	0.000	0.000	0.000
77	A	75	SER	0	-0.019	-0.020	44.542	0.000	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.911	-0.922	46.604	0.011	0.011	0.000	0.000	0.000
79	A	77	ILE	0	-0.026	-0.023	40.589	0.001	0.001	0.000	0.000	0.000
80	A	78	THR	0	0.036	0.009	41.381	0.000	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.012	0.002	43.584	-0.001	-0.001	0.000	0.000	0.000
82	A	80	LEU	0	-0.015	0.006	43.021	-0.001	-0.001	0.000	0.000	0.000
83	A	81	SER	0	0.026	0.008	46.895	0.000	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.091	0.027	49.489	0.000	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.854	-0.885	50.546	-0.007	-0.007	0.000	0.000	0.000
86	A	84	GLY	0	0.056	0.032	51.568	-0.001	-0.001	0.000	0.000	0.000
87	A	85	LEU	0	0.032	0.013	45.728	-0.001	-0.001	0.000	0.000	0.000
88	A	86	ALA	0	0.034	0.016	49.652	-0.001	-0.001	0.000	0.000	0.000
89	A	87	ARG	1	0.774	0.861	52.563	0.005	0.005	0.000	0.000	0.000
90	A	88	CYS	0	-0.085	-0.046	49.801	0.000	0.000	0.000	0.000	0.000
91	A	89	ARG	1	0.888	0.939	50.596	0.012	0.012	0.000	0.000	0.000
92	A	90	LYS	1	0.895	0.968	45.163	0.018	0.018	0.000	0.000	0.000
93	A	91	ALA	0	0.021	0.010	46.357	0.001	0.001	0.000	0.000	0.000
94	A	92	GLY	0	0.112	0.060	44.954	0.001	0.001	0.000	0.000	0.000
95	A	93	PHE	0	0.055	0.024	35.470	-0.002	-0.002	0.000	0.000	0.000
96	A	94	ASP	-1	-0.768	-0.886	41.513	-0.033	-0.033	0.000	0.000	0.000
97	A	95	GLY	0	0.033	0.013	40.513	-0.003	-0.003	0.000	0.000	0.000
98	A	96	ALA	0	-0.063	-0.050	40.642	-0.003	-0.003	0.000	0.000	0.000
99	A	97	VAL	0	0.027	0.031	37.722	-0.002	-0.002	0.000	0.000	0.000
100	A	98	VAL	0	-0.001	0.008	35.845	-0.003	-0.003	0.000	0.000	0.000
101	A	99	ARG	1	0.945	0.970	35.830	0.038	0.038	0.000	0.000	0.000
102	A	100	THR	0	-0.026	-0.016	36.695	-0.002	-0.002	0.000	0.000	0.000
103	A	101	LEU	0	0.023	0.015	32.845	-0.002	-0.002	0.000	0.000	0.000
104	A	102	GLN	0	-0.056	-0.038	31.938	-0.002	-0.002	0.000	0.000	0.000
105	A	103	ALA	0	-0.008	0.001	32.043	-0.005	-0.005	0.000	0.000	0.000
106	A	104	PHE	0	0.016	0.015	29.816	-0.004	-0.004	0.000	0.000	0.000
107	A	105	LEU	0	0.018	0.003	26.700	-0.003	-0.003	0.000	0.000	0.000
108	A	106	SER	0	-0.094	-0.061	27.996	-0.007	-0.007	0.000	0.000	0.000
109	A	107	ARG	1	0.850	0.922	29.886	0.059	0.059	0.000	0.000	0.000
110	A	108	GLN	0	-0.081	-0.038	25.461	0.000	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.004	0.007	22.383	-0.007	-0.007	0.000	0.000	0.000
112	A	110	GLY	0	0.006	0.018	21.812	0.000	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.051	0.016	16.711	-0.003	-0.003	0.000	0.000	0.000
114	A	112	ILE	0	-0.023	-0.008	19.671	0.008	0.008	0.000	0.000	0.000
115	A	113	CYS	0	-0.020	-0.003	18.191	-0.005	-0.005	0.000	0.000	0.000
116	A	114	LEU	0	-0.011	0.001	20.254	0.014	0.014	0.000	0.000	0.000
117	A	115	VAL	0	-0.020	-0.015	20.974	0.002	0.002	0.000	0.000	0.000
118	A	116	ALA	0	0.094	0.052	23.548	0.001	0.001	0.000	0.000	0.000
119	A	117	HIS	0	-0.020	0.007	25.528	0.003	0.003	0.000	0.000	0.000
120	A	118	ASN	0	-0.037	-0.038	26.537	0.005	0.005	0.000	0.000	0.000
121	A	119	GLY	0	0.049	0.039	26.634	-0.004	-0.004	0.000	0.000	0.000
122	A	120	PHE	0	-0.080	-0.077	19.569	-0.006	-0.006	0.000	0.000	0.000
123	A	121	ASP	-1	-0.954	-0.968	25.875	0.011	0.011	0.000	0.000	0.000
124	A	122	TYR	0	-0.042	-0.035	29.326	0.000	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.803	-0.908	29.113	-0.012	-0.012	0.000	0.000	0.000
126	A	124	PHE	0	-0.007	-0.015	23.604	-0.007	-0.007	0.000	0.000	0.000
127	A	125	PRO	0	0.060	0.024	28.096	-0.006	-0.006	0.000	0.000	0.000
128	A	126	LEU	0	0.033	0.026	30.857	-0.003	-0.003	0.000	0.000	0.000
129	A	127	LEU	0	0.018	0.005	29.429	-0.002	-0.002	0.000	0.000	0.000
130	A	128	CYS	0	-0.111	-0.057	29.775	-0.005	-0.005	0.000	0.000	0.000
131	A	129	ALA	0	0.025	0.007	31.880	-0.002	-0.002	0.000	0.000	0.000
132	A	130	GLU	-1	-0.830	-0.918	35.476	-0.027	-0.027	0.000	0.000	0.000
133	A	131	LEU	0	-0.052	-0.027	31.419	-0.002	-0.002	0.000	0.000	0.000
134	A	132	ARG	1	0.824	0.900	30.439	0.057	0.057	0.000	0.000	0.000
135	A	133	ARG	1	0.780	0.873	35.747	0.028	0.028	0.000	0.000	0.000
136	A	134	LEU	0	-0.056	-0.021	38.219	0.001	0.001	0.000	0.000	0.000
137	A	135	GLY	0	-0.046	-0.012	36.752	-0.002	-0.002	0.000	0.000	0.000
138	A	136	ALA	0	-0.040	-0.007	34.982	-0.006	-0.006	0.000	0.000	0.000
139	A	137	ARG	1	0.925	0.949	30.024	0.084	0.084	0.000	0.000	0.000
140	A	138	LEU	0	0.062	0.048	26.462	0.003	0.003	0.000	0.000	0.000
141	A	139	PRO	0	0.003	-0.004	25.073	-0.004	-0.004	0.000	0.000	0.000
142	A	140	ARG	1	0.865	0.922	21.589	0.198	0.198	0.000	0.000	0.000
143	A	141	ASP	-1	-0.823	-0.913	18.868	-0.221	-0.221	0.000	0.000	0.000
144	A	142	THR	0	-0.021	-0.001	19.211	-0.008	-0.008	0.000	0.000	0.000
145	A	143	VAL	0	0.009	0.007	16.409	-0.002	-0.002	0.000	0.000	0.000
146	A	144	CYS	0	-0.051	-0.002	19.513	0.017	0.017	0.000	0.000	0.000
147	A	145	LEU	0	0.031	0.008	17.196	0.002	0.002	0.000	0.000	0.000
148	A	146	ASP	-1	-0.724	-0.856	20.059	0.023	0.023	0.000	0.000	0.000
149	A	147	THR	0	0.054	-0.020	21.327	0.012	0.012	0.000	0.000	0.000
150	A	148	LEU	0	-0.025	0.012	22.589	0.018	0.018	0.000	0.000	0.000
151	A	149	PRO	0	-0.040	-0.041	21.067	0.016	0.016	0.000	0.000	0.000
152	A	150	ALA	0	0.025	0.034	18.227	0.022	0.022	0.000	0.000	0.000
153	A	151	LEU	0	0.028	0.013	19.407	0.030	0.030	0.000	0.000	0.000
154	A	152	ARG	1	0.956	0.982	21.832	-0.054	-0.054	0.000	0.000	0.000
155	A	153	GLY	0	-0.043	-0.002	18.846	0.009	0.009	0.000	0.000	0.000
156	A	154	LEU	0	0.018	0.001	15.194	0.032	0.032	0.000	0.000	0.000
157	A	155	ASP	-1	-0.785	-0.847	18.693	0.148	0.148	0.000	0.000	0.000
158	A	156	ARG	1	0.856	0.908	21.455	-0.146	-0.146	0.000	0.000	0.000
159	A	157	ALA	0	-0.012	0.019	16.700	0.009	0.009	0.000	0.000	0.000
160	A	158	HIS	1	0.812	0.901	16.079	-0.293	-0.293	0.000	0.000	0.000
161	A	169	GLY	0	0.055	0.025	31.791	0.000	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.069	-0.087	25.135	0.003	0.003	0.000	0.000	0.000
163	A	171	SER	0	0.021	0.026	29.563	-0.005	-0.005	0.000	0.000	0.000
164	A	172	LEU	0	0.127	0.051	29.093	0.006	0.006	0.000	0.000	0.000
165	A	173	GLY	0	0.088	0.049	31.660	0.002	0.002	0.000	0.000	0.000
166	A	174	SER	0	-0.042	-0.018	32.152	0.002	0.002	0.000	0.000	0.000
167	A	175	LEU	0	-0.041	-0.013	26.841	0.006	0.006	0.000	0.000	0.000
168	A	176	PHE	0	0.049	0.029	30.192	0.005	0.005	0.000	0.000	0.000
169	A	177	HIS	0	-0.008	0.005	32.055	0.005	0.005	0.000	0.000	0.000
170	A	178	ARG	1	0.766	0.875	26.425	-0.094	-0.094	0.000	0.000	0.000
171	A	179	TYR	0	-0.028	-0.032	24.575	0.011	0.011	0.000	0.000	0.000
172	A	180	PHE	0	-0.004	-0.007	28.106	0.002	0.002	0.000	0.000	0.000
173	A	181	ARG	1	0.829	0.933	30.165	-0.071	-0.071	0.000	0.000	0.000
174	A	182	ALA	0	0.006	0.003	35.635	-0.002	-0.002	0.000	0.000	0.000
175	A	183	GLU	-1	-0.846	-0.937	36.467	0.030	0.030	0.000	0.000	0.000
176	A	184	PRO	0	-0.009	0.005	35.672	0.000	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.046	-0.028	36.929	-0.002	-0.002	0.000	0.000	0.000
178	A	186	ALA	0	-0.004	-0.002	37.794	0.000	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.027	-0.023	40.327	0.000	0.000	0.000	0.000	0.000
180	A	188	HIS	0	-0.050	-0.007	41.613	-0.001	-0.001	0.000	0.000	0.000
181	A	189	SER	0	0.050	0.010	39.759	-0.002	-0.002	0.000	0.000	0.000
182	A	190	ALA	0	0.081	0.049	35.047	0.002	0.002	0.000	0.000	0.000
183	A	191	GLU	-1	-0.839	-0.891	34.565	-0.013	-0.013	0.000	0.000	0.000
184	A	192	GLY	0	-0.019	-0.013	35.058	0.001	0.001	0.000	0.000	0.000
185	A	193	ASP	-1	-0.848	-0.925	33.454	0.016	0.016	0.000	0.000	0.000
186	A	194	VAL	0	-0.014	-0.004	29.456	0.003	0.003	0.000	0.000	0.000
187	A	195	HIS	0	-0.008	-0.004	30.004	0.003	0.003	0.000	0.000	0.000
188	A	196	THR	0	-0.011	-0.020	30.815	0.004	0.004	0.000	0.000	0.000
189	A	197	LEU	0	-0.019	0.000	25.469	0.007	0.007	0.000	0.000	0.000
190	A	198	LEU	0	-0.015	0.001	25.803	0.005	0.005	0.000	0.000	0.000
191	A	199	LEU	0	0.032	0.016	25.802	0.005	0.005	0.000	0.000	0.000
192	A	200	ILE	0	-0.034	-0.028	25.355	0.010	0.010	0.000	0.000	0.000
193	A	201	PHE	0	-0.004	-0.020	18.115	0.015	0.015	0.000	0.000	0.000
194	A	202	LEU	0	0.041	0.004	21.832	0.011	0.011	0.000	0.000	0.000
195	A	203	HIS	0	-0.023	0.000	22.737	0.007	0.007	0.000	0.000	0.000
196	A	204	ARG	1	0.731	0.829	19.428	-0.152	-0.152	0.000	0.000	0.000
197	A	205	ALA	0	0.041	0.043	18.514	0.018	0.018	0.000	0.000	0.000
198	A	206	ALA	0	0.029	0.006	14.888	-0.005	-0.005	0.000	0.000	0.000
199	A	207	GLU	-1	-0.788	-0.865	13.764	0.264	0.264	0.000	0.000	0.000
200	A	208	LEU	0	-0.014	-0.004	14.317	0.016	0.016	0.000	0.000	0.000
201	A	209	LEU	0	-0.005	0.006	13.935	-0.024	-0.024	0.000	0.000	0.000
202	A	210	ALA	0	0.000	0.008	10.055	-0.045	-0.045	0.000	0.000	0.000
203	A	211	TRP	0	-0.004	-0.018	10.601	0.018	0.018	0.000	0.000	0.000
204	A	212	ALA	0	-0.009	-0.012	13.212	-0.034	-0.034	0.000	0.000	0.000
205	A	213	ASP	-1	-0.765	-0.870	9.330	-0.269	-0.269	0.000	0.000	0.000
206	A	214	GLH	0	-0.094	-0.061	6.189	-0.277	-0.277	0.000	0.000	0.000
207	A	215	GLN	0	-0.031	-0.013	10.065	-0.028	-0.028	0.000	0.000	0.000
208	A	216	ALA	0	-0.051	-0.001	13.760	0.012	0.012	0.000	0.000	0.000
209	A	217	ARG	1	0.943	0.989	16.072	-0.012	-0.012	0.000	0.000	0.000
210	A	218	GLY	0	0.073	0.030	18.703	-0.007	-0.007	0.000	0.000	0.000
211	A	219	TRP	0	0.056	-0.006	20.016	0.019	0.019	0.000	0.000	0.000
212	A	220	ALA	0	-0.052	-0.033	23.171	0.010	0.010	0.000	0.000	0.000
213	A	221	HIS	0	-0.013	-0.004	18.764	0.008	0.008	0.000	0.000	0.000
214	A	222	ILE	0	-0.040	-0.006	23.599	0.012	0.012	0.000	0.000	0.000
215	A	223	GLU	-1	-0.800	-0.880	26.459	-0.063	-0.063	0.000	0.000	0.000
216	A	224	PRO	0	-0.063	-0.028	29.818	0.004	0.004	0.000	0.000	0.000
217	A	225	MET	0	-0.055	-0.021	32.864	0.003	0.003	0.000	0.000	0.000
218	A	226	TYR	0	-0.037	-0.023	34.647	0.002	0.002	0.000	0.000	0.000
219	A	227	LEU	0	-0.002	-0.010	36.618	-0.004	-0.004	0.000	0.000	0.000
220	A	228	PRO	0	0.001	0.013	39.540	0.003	0.003	0.000	0.000	0.000

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