FMO DATABASE

FMODB ID: 1JQYZ

Calculation Name: 4GHU-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VCF0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1978207.829059
FMO2-HF: Nuclear repulsion	1901318.009772
FMO2-HF: Total energy	-76889.819286
FMO2-MP2: Total energy	-77109.714928

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:376:ASN )

Summations of interaction energy for fragment #1(A:376:ASN )

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.
-17.247	-11.784	4.606	-3.461	-6.608	0.023

Interaction energy analysis for fragmet #1(A:376:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	378	GLY	0	0.096	0.073	3.017	-3.808	-1.410	0.193	-1.115	-1.476	0.003
4	A	379	LEU	0	-0.010	-0.013	2.355	-10.867	-8.517	4.402	-2.126	-4.626	0.020
5	A	380	LEU	0	-0.018	-0.012	3.558	-2.800	-2.085	0.011	-0.220	-0.506	0.000
6	A	381	GLU	-1	-0.915	-0.961	6.095	2.667	2.667	0.000	0.000	0.000	0.000
7	A	382	SER	0	-0.016	-0.009	6.955	-0.937	-0.937	0.000	0.000	0.000	0.000
8	A	383	GLN	0	-0.052	-0.033	8.071	-0.631	-0.631	0.000	0.000	0.000	0.000
9	A	384	LEU	0	0.042	0.025	10.124	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	385	SER	0	0.015	0.022	11.626	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	386	ARG	1	0.927	0.963	12.493	-0.460	-0.460	0.000	0.000	0.000	0.000
12	A	387	HIS	0	-0.048	-0.031	13.362	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	388	ASP	-1	-0.900	-0.935	16.034	0.501	0.501	0.000	0.000	0.000	0.000
14	A	389	GLN	0	0.018	0.001	16.887	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	390	MET	0	-0.058	-0.030	18.926	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	391	LEU	0	-0.004	-0.012	19.166	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	392	SER	0	0.040	0.030	21.971	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	393	VAL	0	-0.048	-0.023	23.461	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	394	HIS	0	-0.033	-0.039	23.721	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	395	ASP	-1	-0.887	-0.934	26.250	0.190	0.190	0.000	0.000	0.000	0.000
21	A	396	ILE	0	0.004	0.010	27.615	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	397	ARG	1	0.893	0.943	27.737	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	398	LEU	0	0.000	-0.009	29.125	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	399	ALA	0	0.066	0.049	32.284	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	400	ASP	-1	-0.909	-0.963	34.124	0.122	0.122	0.000	0.000	0.000	0.000
26	A	401	MET	0	-0.121	-0.074	33.117	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	402	ASP	-1	-0.859	-0.910	36.293	0.094	0.094	0.000	0.000	0.000	0.000
28	A	403	LEU	0	-0.044	-0.025	38.094	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	404	ARG	1	0.908	0.953	38.152	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	405	PHE	0	0.032	0.009	38.148	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	406	GLN	0	0.025	0.026	42.523	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	407	VAL	0	-0.037	-0.016	44.527	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	408	LEU	0	-0.045	-0.026	44.168	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	409	GLU	-1	-0.956	-0.976	45.119	0.052	0.052	0.000	0.000	0.000	0.000
35	A	410	THR	0	-0.125	-0.060	48.519	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	411	ALA	0	0.013	0.019	50.205	0.000	0.000	0.000	0.000	0.000	0.000
37	A	412	SER	0	-0.057	-0.051	51.988	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	413	TYR	0	0.029	-0.009	50.602	0.001	0.001	0.000	0.000	0.000	0.000
39	A	414	ASN	0	0.048	0.026	57.257	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	415	GLY	0	0.051	0.024	59.773	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	416	VAL	0	-0.045	-0.011	60.520	0.001	0.001	0.000	0.000	0.000	0.000
42	A	417	LEU	0	0.011	0.040	54.897	0.000	0.000	0.000	0.000	0.000	0.000
43	A	418	ILE	0	-0.015	-0.025	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	419	TRP	0	0.042	0.014	51.965	0.000	0.000	0.000	0.000	0.000	0.000
45	A	420	LYS	1	0.947	0.982	53.239	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	421	ILE	0	-0.008	0.000	53.060	0.003	0.003	0.000	0.000	0.000	0.000
47	A	422	ARG	1	1.007	0.989	50.304	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	423	ASP	-1	-0.821	-0.885	49.134	0.094	0.094	0.000	0.000	0.000	0.000
49	A	424	TYR	0	-0.037	-0.051	52.596	0.002	0.002	0.000	0.000	0.000	0.000
50	A	425	LYS	1	0.941	0.967	55.078	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	426	ARG	1	0.899	0.930	46.740	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	427	ARG	1	0.953	0.979	46.987	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	428	LYS	1	0.868	0.946	52.133	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	429	GLN	0	0.026	-0.009	53.025	0.003	0.003	0.000	0.000	0.000	0.000
55	A	430	GLU	-1	-0.876	-0.933	47.378	0.114	0.114	0.000	0.000	0.000	0.000
56	A	431	ALA	0	0.002	0.015	51.065	0.002	0.002	0.000	0.000	0.000	0.000
57	A	432	VAL	0	-0.061	-0.030	53.437	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	433	MET	0	-0.077	-0.037	51.182	0.000	0.000	0.000	0.000	0.000	0.000
59	A	434	GLY	0	-0.005	-0.003	51.487	0.003	0.003	0.000	0.000	0.000	0.000
60	A	435	LYS	1	0.890	0.962	46.473	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	436	THR	0	0.016	-0.003	47.243	0.004	0.004	0.000	0.000	0.000	0.000
62	A	437	LEU	0	-0.034	-0.004	49.052	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	438	SER	0	-0.025	-0.009	51.040	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	439	LEU	0	-0.020	-0.011	49.354	0.005	0.005	0.000	0.000	0.000	0.000
65	A	440	TYR	0	0.061	0.006	48.999	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	441	SER	0	-0.048	-0.023	50.251	0.002	0.002	0.000	0.000	0.000	0.000
67	A	442	GLN	0	0.031	0.018	49.239	0.005	0.005	0.000	0.000	0.000	0.000
68	A	443	PRO	0	-0.009	-0.017	48.545	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	444	PHE	0	-0.037	-0.008	51.599	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	445	TYR	0	0.039	0.010	49.688	0.001	0.001	0.000	0.000	0.000	0.000
71	A	446	THR	0	-0.002	-0.009	56.451	0.000	0.000	0.000	0.000	0.000	0.000
72	A	447	GLY	0	0.066	0.023	58.048	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	448	TYR	0	-0.039	-0.019	54.440	0.001	0.001	0.000	0.000	0.000	0.000
74	A	449	PHE	0	-0.010	0.002	52.136	0.001	0.001	0.000	0.000	0.000	0.000
75	A	450	GLY	0	-0.009	0.010	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	451	TYR	0	-0.001	-0.048	55.912	0.001	0.001	0.000	0.000	0.000	0.000
77	A	452	LYS	1	0.961	0.988	47.358	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	453	MET	0	-0.063	-0.009	54.359	0.000	0.000	0.000	0.000	0.000	0.000
79	A	454	CYS	0	-0.002	0.007	51.334	0.001	0.001	0.000	0.000	0.000	0.000
80	A	455	ALA	0	0.005	0.019	54.482	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	456	ARG	1	0.936	0.967	51.274	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	457	VAL	0	-0.006	0.002	54.674	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	458	TYR	0	0.045	0.018	54.959	0.004	0.004	0.000	0.000	0.000	0.000
84	A	459	LEU	0	-0.001	-0.005	54.148	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	460	ASN	0	0.041	0.013	57.278	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	461	GLY	0	0.034	0.036	58.943	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	462	ASP	-1	-0.922	-1.001	58.544	0.067	0.067	0.000	0.000	0.000	0.000
88	A	463	GLY	0	0.026	0.018	60.307	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	464	MET	0	-0.015	-0.023	62.752	0.001	0.001	0.000	0.000	0.000	0.000
90	A	465	GLY	0	0.039	0.027	64.432	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	466	LYS	1	0.901	0.960	57.595	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	467	GLY	0	-0.040	-0.019	61.413	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	468	THR	0	0.030	0.025	62.670	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	469	HIS	0	-0.042	-0.033	64.228	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	470	LEU	0	-0.008	0.024	59.856	0.003	0.003	0.000	0.000	0.000	0.000
96	A	471	SER	0	-0.050	-0.043	60.165	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	472	LEU	0	-0.017	-0.013	59.209	0.003	0.003	0.000	0.000	0.000	0.000
98	A	473	PHE	0	-0.027	-0.007	58.144	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	474	PHE	0	0.039	0.002	58.596	0.001	0.001	0.000	0.000	0.000	0.000
100	A	475	VAL	0	0.013	-0.008	53.468	0.001	0.001	0.000	0.000	0.000	0.000
101	A	476	ILE	0	0.019	0.026	56.081	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	477	MET	0	-0.025	-0.029	48.660	0.003	0.003	0.000	0.000	0.000	0.000
103	A	478	ARG	1	0.941	0.971	45.739	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	479	GLY	0	-0.017	-0.018	50.329	0.002	0.002	0.000	0.000	0.000	0.000
105	A	480	GLU	-1	-0.938	-0.979	46.547	0.035	0.035	0.000	0.000	0.000	0.000
106	A	481	TYR	0	0.033	0.010	50.409	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	482	ASP	-1	-0.786	-0.892	53.988	0.034	0.034	0.000	0.000	0.000	0.000
108	A	483	ALA	0	-0.087	-0.040	55.271	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	484	LEU	0	0.001	0.000	56.989	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	485	LEU	0	-0.049	-0.001	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	486	PRO	0	0.004	0.006	60.864	0.000	0.000	0.000	0.000	0.000	0.000
112	A	487	TRP	0	-0.035	0.007	57.333	0.004	0.004	0.000	0.000	0.000	0.000
113	A	488	PRO	0	0.039	-0.002	62.993	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	489	PHE	0	-0.031	-0.005	61.176	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	490	LYS	1	0.974	0.979	63.446	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	491	GLN	0	0.000	-0.015	64.252	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	492	LYS	1	0.976	0.986	66.333	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	493	VAL	0	0.031	0.027	63.139	0.000	0.000	0.000	0.000	0.000	0.000
119	A	494	THR	0	-0.045	-0.021	65.639	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	495	LEU	0	-0.022	-0.010	62.032	0.001	0.001	0.000	0.000	0.000	0.000
121	A	496	MET	0	0.027	-0.012	63.837	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	497	LEU	0	0.003	0.011	62.247	0.002	0.002	0.000	0.000	0.000	0.000
123	A	498	MET	0	-0.062	-0.035	63.156	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	499	ASP	-1	-0.732	-0.831	64.949	0.044	0.044	0.000	0.000	0.000	0.000
125	A	500	GLN	0	-0.105	-0.079	60.975	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	501	GLY	0	0.023	0.009	66.049	0.000	0.000	0.000	0.000	0.000	0.000
127	A	502	SER	0	-0.043	-0.033	69.371	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	503	SER	0	-0.010	-0.009	71.783	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	504	ARG	1	0.871	0.956	65.785	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	505	ARG	1	0.979	0.978	71.384	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	506	HIS	0	0.017	0.000	68.139	0.003	0.003	0.000	0.000	0.000	0.000
132	A	507	LEU	0	0.002	0.018	67.804	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	508	GLY	0	0.004	-0.019	67.689	0.001	0.001	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.838	-0.899	68.342	0.035	0.035	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.075	-0.039	68.268	0.001	0.001	0.000	0.000	0.000	0.000
136	A	511	PHE	0	0.016	0.013	63.735	0.000	0.000	0.000	0.000	0.000	0.000
137	A	512	LYS	1	0.885	0.930	68.726	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	513	PRO	0	-0.040	-0.011	65.334	0.000	0.000	0.000	0.000	0.000	0.000
139	A	514	ASP	-1	-0.823	-0.919	67.405	0.032	0.032	0.000	0.000	0.000	0.000
140	A	515	PRO	0	-0.024	-0.021	66.828	0.001	0.001	0.000	0.000	0.000	0.000
141	A	516	ASN	0	0.007	0.004	66.845	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	517	SER	0	0.013	0.028	63.856	0.002	0.002	0.000	0.000	0.000	0.000
143	A	518	SER	0	0.011	-0.011	59.918	0.000	0.000	0.000	0.000	0.000	0.000
144	A	519	SER	0	-0.033	-0.038	59.431	0.001	0.001	0.000	0.000	0.000	0.000
145	A	520	PHE	0	-0.026	-0.010	59.630	0.001	0.001	0.000	0.000	0.000	0.000
146	A	521	LYS	1	0.970	1.011	55.268	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	522	LYS	1	0.992	0.999	54.825	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	523	PRO	0	-0.011	0.014	53.364	0.001	0.001	0.000	0.000	0.000	0.000
149	A	524	THR	0	-0.027	-0.012	52.606	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	525	GLY	0	0.005	0.002	49.187	0.001	0.001	0.000	0.000	0.000	0.000
151	A	526	GLU	-1	-0.930	-0.975	43.733	0.073	0.073	0.000	0.000	0.000	0.000
152	A	527	MET	0	-0.023	-0.004	48.249	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	528	ASN	0	-0.039	-0.020	51.550	0.002	0.002	0.000	0.000	0.000	0.000
154	A	529	ILE	0	0.008	0.002	54.609	0.003	0.003	0.000	0.000	0.000	0.000
155	A	530	ALA	0	-0.010	0.012	56.076	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	531	SER	0	0.017	0.007	57.777	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	532	GLY	0	0.021	0.002	61.496	0.000	0.000	0.000	0.000	0.000	0.000
158	A	533	CYS	0	-0.009	0.010	63.409	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	534	PRO	0	0.065	0.019	63.224	0.002	0.002	0.000	0.000	0.000	0.000
160	A	535	VAL	0	0.028	0.028	64.302	0.002	0.002	0.000	0.000	0.000	0.000
161	A	536	PHE	0	-0.060	-0.005	64.606	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	537	VAL	0	0.050	0.019	65.008	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	538	ALA	0	0.034	0.021	65.963	0.002	0.002	0.000	0.000	0.000	0.000
164	A	539	GLN	0	0.007	-0.018	61.668	0.001	0.001	0.000	0.000	0.000	0.000
165	A	540	THR	0	0.022	0.017	65.409	0.000	0.000	0.000	0.000	0.000	0.000
166	A	541	VAL	0	0.032	0.013	68.260	0.000	0.000	0.000	0.000	0.000	0.000
167	A	542	LEU	0	-0.032	-0.014	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.875	-0.937	61.743	0.065	0.065	0.000	0.000	0.000	0.000
169	A	544	ASN	0	-0.048	-0.011	65.366	0.001	0.001	0.000	0.000	0.000	0.000
170	A	545	GLY	0	0.008	0.029	68.058	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	546	THR	0	-0.043	-0.046	67.488	0.001	0.001	0.000	0.000	0.000	0.000
172	A	547	TYR	0	-0.008	-0.007	64.735	0.000	0.000	0.000	0.000	0.000	0.000
173	A	548	ILE	0	-0.017	0.008	60.165	0.001	0.001	0.000	0.000	0.000	0.000
174	A	549	LYS	1	0.948	0.973	61.202	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	550	ASP	-1	-0.878	-0.945	57.508	0.059	0.059	0.000	0.000	0.000	0.000
176	A	551	ASP	-1	-0.858	-0.930	54.920	0.079	0.079	0.000	0.000	0.000	0.000
177	A	552	THR	0	-0.062	-0.029	55.733	0.004	0.004	0.000	0.000	0.000	0.000
178	A	553	ILE	0	-0.003	0.000	57.219	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	554	PHE	0	0.012	-0.006	57.277	0.002	0.002	0.000	0.000	0.000	0.000
180	A	555	ILE	0	0.018	0.015	57.639	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	556	LYS	1	0.916	0.964	59.501	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	557	VAL	0	0.008	0.012	59.538	0.000	0.000	0.000	0.000	0.000	0.000
183	A	558	ILE	0	-0.026	-0.014	61.948	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	559	VAL	0	-0.006	-0.006	61.094	0.000	0.000	0.000	0.000	0.000	0.000
185	A	560	ASP	-1	-0.881	-0.939	64.238	0.023	0.023	0.000	0.000	0.000	0.000
186	A	561	THR	0	0.011	-0.005	62.928	0.000	0.000	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.059	-0.029	66.086	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	563	ASP	-1	-0.941	-0.964	68.462	0.020	0.020	0.000	0.000	0.000	0.000
189	A	564	LEU	0	-0.042	0.057	64.001	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	565	PRO	0	-0.044	-0.068	64.020	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1	NME	0	0.048	0.016	66.023	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:376:ASN )