FMO DATABASE

FMODB ID: R9978

Calculation Name: 5F5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F5U

Chain ID: A

ChEMBL ID:

UniProt ID: G0S6R0

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2152523.651653
FMO2-HF: Nuclear repulsion	2076775.150456
FMO2-HF: Total energy	-75748.501197
FMO2-MP2: Total energy	-75970.695987

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:22:GLY)

Summations of interaction energy for fragment #1(A:22:GLY)

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.
-0.878	0.114	-0.009	-0.458	-0.526	0.001

Interaction energy analysis for fragmet #1(A:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.023

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	24	LEU	0	-0.005	-0.009	3.840	-0.444	0.548	-0.009	-0.458	-0.526	0.001
4	A	25	ALA	0	-0.037	-0.012	6.565	0.161	0.161	0.000	0.000	0.000	0.000
5	A	26	PRO	0	0.024	0.015	9.664	0.052	0.052	0.000	0.000	0.000	0.000
6	A	27	ASN	0	0.007	0.014	12.923	0.020	0.020	0.000	0.000	0.000	0.000
7	A	28	GLY	0	0.033	0.003	12.088	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	29	LEU	0	-0.043	-0.012	11.275	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	30	ASN	0	0.084	0.030	5.967	-0.434	-0.434	0.000	0.000	0.000	0.000
10	A	31	PRO	0	0.074	0.023	5.795	0.309	0.309	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.018	0.002	6.968	0.166	0.166	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.083	-0.064	8.599	0.086	0.086	0.000	0.000	0.000	0.000
13	A	34	ILE	0	-0.007	0.030	10.854	0.044	0.044	0.000	0.000	0.000	0.000
14	A	35	MET	0	-0.001	0.017	13.192	0.045	0.045	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.776	-0.899	14.892	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.955	0.969	15.398	0.000	0.000	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.044	0.027	17.163	0.003	0.003	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.002	0.001	17.988	0.006	0.006	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.929	0.976	12.419	0.119	0.119	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.911	-0.950	16.252	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.958	0.970	18.648	0.046	0.046	0.000	0.000	0.000	0.000
22	A	43	ILE	0	-0.013	-0.002	16.364	0.002	0.002	0.000	0.000	0.000	0.000
23	A	44	VAL	0	-0.010	0.036	14.957	0.002	0.002	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.956	-0.984	17.779	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	46	SER	0	-0.107	-0.084	20.572	0.003	0.003	0.000	0.000	0.000	0.000
26	A	47	TYR	0	0.050	0.003	22.139	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	48	PHE	0	0.016	-0.002	20.929	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	TRP	0	0.030	0.010	12.904	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.918	0.957	19.093	0.028	0.028	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.941	-0.964	20.813	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	52	GLN	0	0.010	0.000	22.123	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	53	CYS	0	-0.031	0.009	16.551	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	54	PHE	0	0.029	0.020	16.505	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	55	GLY	0	-0.008	-0.008	16.675	0.002	0.002	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.066	-0.016	16.439	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.049	0.018	14.776	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	58	GLU	-1	-0.763	-0.906	13.165	-0.304	-0.304	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.016	0.006	16.773	0.014	0.014	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.801	-0.895	18.679	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.106	-0.050	15.508	0.010	0.010	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.034	-0.024	19.140	0.010	0.010	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.865	-0.925	22.360	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.894	0.938	20.535	0.109	0.109	0.000	0.000	0.000	0.000
44	A	65	VAL	0	-0.044	-0.030	21.534	0.007	0.007	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.024	-0.017	24.114	0.008	0.008	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.921	-0.956	26.472	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.035	-0.019	25.007	0.007	0.007	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.070	-0.006	23.589	0.002	0.002	0.000	0.000	0.000	0.000
49	A	70	ARG	1	0.844	0.921	26.748	0.078	0.078	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.064	-0.064	27.559	0.006	0.006	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.056	0.048	25.446	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	73	GLY	0	0.053	-0.005	25.038	0.009	0.009	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.024	0.016	22.938	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	75	VAL	0	-0.021	-0.010	22.694	0.002	0.002	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.081	-0.040	25.154	0.004	0.004	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.025	0.005	28.834	0.002	0.002	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.060	0.014	31.508	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.004	0.002	29.506	0.001	0.001	0.000	0.000	0.000	0.000
59	A	80	GLN	0	-0.026	-0.002	25.905	0.004	0.004	0.000	0.000	0.000	0.000
60	A	81	LYS	1	1.000	0.998	26.014	0.062	0.062	0.000	0.000	0.000	0.000
61	A	82	PRO	0	0.016	0.014	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.048	-0.024	23.481	0.000	0.000	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.068	0.019	22.130	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.016	0.020	21.130	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	86	LEU	0	0.002	0.011	18.516	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	87	CYS	0	-0.044	-0.018	17.632	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	88	LEU	0	0.049	0.019	16.344	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	89	ALA	0	0.012	0.015	15.813	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	90	PHE	0	-0.004	-0.019	11.639	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.874	0.939	11.641	0.159	0.159	0.000	0.000	0.000	0.000
71	A	92	LEU	0	0.029	0.018	11.521	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.062	-0.028	9.625	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	94	GLN	0	-0.071	-0.038	7.352	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	95	LEU	0	-0.056	-0.024	6.832	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.058	-0.011	6.731	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	97	PRO	0	0.018	0.023	8.735	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.076	0.027	12.104	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.804	-0.915	13.757	-0.298	-0.298	0.000	0.000	0.000	0.000
79	A	100	ASP	-1	-0.943	-0.967	16.845	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	101	ILE	0	0.083	0.041	14.950	0.020	0.020	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.038	-0.009	14.914	0.024	0.024	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.942	0.972	18.526	0.209	0.209	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.897	-0.938	21.352	-0.119	-0.119	0.000	0.000	0.000	0.000
84	A	105	TYR	0	-0.052	-0.035	16.859	0.006	0.006	0.000	0.000	0.000	0.000
85	A	106	LEU	0	0.004	0.009	21.919	0.017	0.017	0.000	0.000	0.000	0.000
86	A	107	TYR	0	0.032	0.011	24.121	0.009	0.009	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.121	0.066	26.135	0.013	0.013	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.016	-0.015	25.216	0.009	0.009	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.003	-0.012	26.123	0.007	0.007	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.934	-0.951	27.403	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.827	0.932	29.780	0.088	0.088	0.000	0.000	0.000	0.000
92	A	113	PHE	0	-0.026	-0.025	27.246	0.005	0.005	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.921	0.933	27.427	0.066	0.066	0.000	0.000	0.000	0.000
94	A	115	TYR	0	0.028	0.006	25.977	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.029	0.044	21.283	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.923	0.973	22.637	0.093	0.093	0.000	0.000	0.000	0.000
97	A	118	ALA	0	-0.032	-0.010	23.610	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.014	-0.015	18.407	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.033	0.016	18.963	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.035	0.017	19.280	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	122	PHE	0	-0.010	-0.017	18.177	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.054	0.016	10.142	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.047	0.022	15.687	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	125	ARG	1	0.854	0.926	17.535	0.154	0.154	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.080	-0.046	14.688	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.067	-0.033	11.513	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.882	0.930	12.252	0.399	0.399	0.000	0.000	0.000	0.000
108	A	129	PRO	0	0.024	0.008	16.090	0.022	0.022	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.744	-0.875	18.763	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	131	LYS	1	0.997	1.011	22.116	0.138	0.138	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.906	-0.976	18.604	-0.248	-0.248	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.033	-0.019	19.983	0.005	0.005	0.000	0.000	0.000	0.000
113	A	134	TYR	0	0.005	-0.002	22.227	0.008	0.008	0.000	0.000	0.000	0.000
114	A	135	THR	0	-0.042	-0.022	24.499	0.003	0.003	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.025	-0.013	20.678	0.005	0.005	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.035	-0.027	22.224	0.006	0.006	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.780	-0.865	25.868	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	139	PRO	0	0.024	0.019	28.164	0.007	0.007	0.000	0.000	0.000	0.000
119	A	140	PHE	0	-0.040	-0.020	25.642	0.006	0.006	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.005	-0.010	30.471	0.001	0.001	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.914	-0.945	32.803	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.843	-0.911	31.089	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	144	ARG	1	1.058	1.024	33.757	0.055	0.055	0.000	0.000	0.000	0.000
124	A	145	ARG	1	0.694	0.836	29.914	0.091	0.091	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.949	0.983	34.107	0.050	0.050	0.000	0.000	0.000	0.000
126	A	147	LEU	0	0.010	0.017	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.907	0.956	31.689	0.065	0.065	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.973	1.005	28.267	0.080	0.080	0.000	0.000	0.000	0.000
129	A	150	LYS	1	0.883	0.935	29.828	0.065	0.065	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.027	-0.025	29.387	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.951	0.979	28.642	0.075	0.075	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.054	0.032	32.511	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	154	GLY	0	0.053	0.045	35.244	0.001	0.001	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.052	-0.043	34.184	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	156	SER	0	0.043	0.027	34.835	0.002	0.002	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.051	-0.028	35.025	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	158	THR	0	0.001	0.003	31.076	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	159	TYR	0	0.019	-0.005	33.690	0.003	0.003	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.081	-0.022	28.078	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.785	-0.895	30.084	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.810	-0.909	31.895	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	163	PHE	0	-0.101	-0.044	23.508	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	164	ILE	0	-0.016	-0.018	26.039	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.823	-0.918	27.688	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.885	-0.940	28.094	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.101	-0.058	22.246	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.014	0.007	24.635	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.022	0.001	26.877	0.002	0.002	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.858	0.942	27.505	0.083	0.083	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.849	-0.921	25.177	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.810	0.898	22.624	0.085	0.085	0.000	0.000	0.000	0.000
152	A	173	VAL	0	0.061	0.027	23.048	0.010	0.010	0.000	0.000	0.000	0.000
153	A	174	CYS	0	-0.071	-0.024	21.986	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.090	-0.053	21.663	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	176	THR	0	0.087	0.046	17.315	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	177	SER	0	-0.039	-0.021	19.688	0.010	0.010	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.038	-0.015	18.924	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	179	TRP	0	-0.030	-0.009	17.363	0.023	0.023	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.960	0.967	19.841	0.087	0.087	0.000	0.000	0.000	0.000
160	A	181	MET	0	0.000	0.018	21.911	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.888	0.947	23.971	0.122	0.122	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.952	0.972	26.704	0.055	0.055	0.000	0.000	0.000	0.000
163	A	184	ARG	1	0.750	0.797	29.799	0.082	0.082	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.796	-0.901	30.727	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	186	ILE	0	-0.002	0.007	29.524	0.001	0.001	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.077	-0.046	25.923	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	GLU	-1	-0.868	-0.926	29.851	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.886	-0.929	33.225	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	190	LEU	0	-0.188	-0.096	28.746	0.002	0.002	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.906	-0.948	31.495	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	192	LEU	0	-0.105	-0.045	25.898	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.094	-0.068	27.502	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.842	-0.904	30.735	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.042	0.031	33.470	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.927	0.980	33.051	0.073	0.073	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.038	0.019	35.402	0.004	0.004	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.037	-0.018	37.917	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	199	PRO	0	0.048	0.009	39.081	0.003	0.003	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.003	-0.024	41.713	0.002	0.002	0.000	0.000	0.000	0.000
180	A	201	GLY	0	0.019	0.027	42.474	0.001	0.001	0.000	0.000	0.000	0.000
181	A	202	SER	0	0.011	0.017	43.545	0.002	0.002	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.044	-0.034	46.071	0.002	0.002	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.921	-0.979	45.781	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	205	ASP	-1	-0.906	-0.935	47.024	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.062	-0.032	49.196	0.002	0.002	0.000	0.000	0.000	0.000
186	A	207	LEU	0	-0.129	-0.065	49.191	0.002	0.002	0.000	0.000	0.000	0.000
187	A	208	GLU	-1	-0.977	-0.974	47.989	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-1.057	-1.015	52.385	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLY)