FMO DATABASE

FMODB ID: JQ1J9

Calculation Name: 3HJ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJ4

Chain ID: A

ChEMBL ID:

UniProt ID: C7AJA4

Base Structure: X-ray

Registration Date: 2023-09-24

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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6633834.87495
FMO2-HF: Nuclear repulsion	6478922.112973
FMO2-HF: Total energy	-154912.761977
FMO2-MP2: Total energy	-155361.435788

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-0.329	-2.8	12.159	-3.144	-6.543	-0.001

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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	5	LYS	1	0.999	1.008	3.597	-2.157	-0.911	0.015	-0.309	-0.952	0.002
4	A	6	ARG	1	0.879	0.922	1.795	0.760	-4.262	11.866	-2.474	-4.370	0.000
5	A	7	GLU	-1	-0.822	-0.906	2.592	-1.225	-0.022	0.279	-0.356	-1.125	-0.003
6	A	8	PHE	0	-0.019	-0.002	5.331	0.350	0.452	-0.001	-0.005	-0.096	0.000
7	A	9	ILE	0	0.014	0.005	7.868	0.150	0.150	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.986	1.004	7.429	0.438	0.438	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.011	0.004	9.354	0.086	0.086	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.031	-0.016	11.224	0.073	0.073	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.024	0.006	13.211	0.046	0.046	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.011	0.006	13.704	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.026	0.033	15.375	0.025	0.025	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.017	-0.017	17.388	0.020	0.020	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.765	0.861	18.122	0.116	0.116	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.027	-0.009	19.430	0.010	0.010	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.105	-0.044	21.156	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.017	-0.005	23.296	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.050	-0.024	25.376	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.039	0.028	28.587	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.024	-0.005	29.296	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.931	-0.964	32.059	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.030	-0.008	32.473	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.003	-0.010	34.536	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.035	0.019	37.039	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.024	0.013	36.253	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.009	-0.007	36.268	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.006	0.003	39.383	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.877	-0.951	42.262	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.046	-0.005	39.954	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.010	-0.017	43.191	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.895	0.943	45.075	0.019	0.019	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.876	0.949	42.293	0.021	0.021	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.006	-0.010	45.261	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.052	-0.030	48.326	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.882	-0.945	50.945	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.026	-0.014	49.098	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.009	-0.005	52.367	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.082	-0.056	53.970	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.017	0.015	55.966	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.062	-0.022	56.311	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.049	-0.021	56.202	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.025	-0.022	59.190	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.940	0.951	59.184	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.034	0.038	54.554	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	HIS	0	0.028	0.027	49.424	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.012	0.006	46.887	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.911	-0.951	45.550	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.028	0.006	40.082	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.023	-0.018	40.113	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.070	0.044	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.021	-0.042	31.963	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.022	-0.003	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.014	0.019	35.174	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.033	-0.011	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.050	0.018	31.499	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.047	-0.031	26.954	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.111	-0.057	28.924	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.047	0.032	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.025	-0.013	28.009	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.051	0.022	29.048	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.105	-0.035	30.509	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.813	-0.897	32.669	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.065	-0.037	36.003	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.897	-0.931	38.791	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.005	-0.023	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.033	-0.009	44.594	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.005	0.007	47.503	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.004	-0.012	50.942	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.019	-0.019	53.838	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.913	0.936	57.390	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.028	-0.024	60.780	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.025	0.036	53.120	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.064	0.025	57.477	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.033	0.020	52.889	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.000	0.000	54.232	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.015	0.000	57.214	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.006	0.006	54.290	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.037	-0.038	56.910	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.001	0.031	58.174	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.928	-0.969	61.633	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.908	0.943	62.722	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.020	0.007	59.534	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.760	-0.840	57.973	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.935	-0.965	59.050	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.030	-0.018	61.384	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.043	0.004	56.172	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.012	0.011	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.900	0.966	58.087	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.909	0.967	57.299	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	MET	0	0.020	0.021	50.401	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.032	-0.016	54.716	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.802	0.908	56.923	0.008	0.008	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.061	0.018	49.337	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.052	0.027	52.250	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.893	0.937	53.298	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.790	-0.902	55.299	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.027	0.013	49.809	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.021	-0.005	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.054	-0.013	52.451	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.076	-0.035	52.107	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.010	0.012	49.977	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.079	-0.012	46.331	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.878	-0.943	42.975	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.935	-0.977	43.018	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.012	0.002	46.165	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.844	0.921	46.392	0.011	0.011	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.033	-0.038	48.888	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.002	0.004	46.660	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.931	0.967	51.289	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.021	0.009	52.361	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.772	0.844	54.371	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.030	0.012	49.312	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.076	-0.014	51.098	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.054	0.022	46.504	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.071	-0.048	48.484	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.076	-0.050	42.871	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.030	-0.027	44.015	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.068	0.060	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.753	-0.878	40.969	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.073	0.034	42.059	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.108	-0.041	41.151	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.058	-0.062	37.402	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.053	0.036	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.051	-0.022	35.628	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	HIS	0	0.024	0.033	37.238	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	CYS	0	-0.043	-0.022	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.803	-0.883	41.526	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.020	-0.003	43.425	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.008	-0.006	46.547	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.022	-0.025	48.742	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.002	0.001	50.809	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.006	0.010	44.377	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.027	-0.005	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.028	0.016	45.182	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.057	0.026	41.785	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.007	-0.008	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.832	-0.928	41.795	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.036	-0.026	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.036	0.008	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.916	0.963	36.806	0.011	0.011	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.003	0.017	36.544	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.048	-0.031	32.604	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	CYS	0	0.001	0.007	32.738	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.015	0.016	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.016	-0.010	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.921	0.971	27.479	0.040	0.040	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.041	-0.041	29.070	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.022	0.039	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.024	-0.033	21.868	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.014	0.000	25.659	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.778	-0.881	21.451	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.018	0.010	19.843	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	156	TYR	0	0.010	-0.025	21.944	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.008	-0.007	24.311	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.031	0.016	18.661	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.021	-0.032	19.915	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.023	-0.014	21.040	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.045	-0.031	19.913	0.012	0.012	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.014	0.001	16.312	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.006	0.013	20.205	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.890	0.941	22.436	0.037	0.037	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.006	0.011	20.225	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.022	0.007	19.127	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.018	-0.007	20.916	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.926	0.955	24.598	0.030	0.030	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.039	0.049	21.233	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.792	0.876	20.106	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.806	-0.911	23.996	0.012	0.012	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.030	0.001	25.464	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.092	-0.053	26.901	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.064	0.024	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.014	-0.005	31.971	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.920	-0.942	35.489	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.880	0.949	32.593	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.043	-0.024	35.560	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.003	-0.011	31.022	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.029	0.018	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	ASN	0	0.050	0.041	32.507	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.084	0.005	30.412	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.019	0.041	31.043	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.032	-0.012	32.935	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.030	0.000	26.891	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.014	-0.015	28.340	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.005	-0.001	29.200	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.030	-0.004	28.447	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.030	0.031	24.771	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.039	0.020	26.029	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.030	0.028	28.370	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.017	-0.002	23.084	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.014	0.001	22.757	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.047	-0.032	25.951	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.877	-0.918	27.267	0.016	0.016	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.072	-0.032	21.625	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.009	0.009	25.523	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.035	-0.023	21.875	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.002	-0.002	26.466	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.017	0.037	29.726	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.022	0.004	33.259	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.016	0.013	34.143	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.005	-0.012	38.357	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.898	0.951	40.700	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.014	0.012	42.882	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.129	-0.109	44.870	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.039	0.031	47.560	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.920	-0.960	49.218	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.051	-0.038	50.610	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.014	0.001	49.066	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.873	-0.913	45.397	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.036	-0.022	39.091	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.001	0.006	43.475	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.051	0.006	41.203	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.039	0.024	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.735	-0.841	42.646	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.029	-0.019	37.850	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.911	-0.962	38.470	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	219	MET	0	-0.037	-0.026	39.466	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.059	-0.010	37.158	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.047	-0.042	33.206	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.034	0.011	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.928	-0.975	36.499	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.043	-0.013	28.894	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.910	0.951	30.941	0.017	0.017	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.014	0.021	24.776	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	PRO	0	0.001	-0.005	23.451	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.101	0.040	25.195	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.009	0.017	18.104	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.039	0.008	20.649	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.902	-0.945	22.875	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.144	-0.089	20.581	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.038	-0.029	17.814	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	234	HIS	1	0.870	0.933	19.854	0.049	0.049	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.868	-0.913	21.032	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.882	-0.948	14.562	-0.157	-0.157	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.749	-0.873	14.882	-0.132	-0.132	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.966	-0.978	8.744	-0.335	-0.335	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.940	0.972	11.853	0.091	0.091	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.009	-0.003	14.249	0.010	0.010	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.032	-0.009	12.879	0.016	0.016	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.981	-0.986	9.939	-0.230	-0.230	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.004	0.014	12.667	0.034	0.034	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.009	-0.012	15.873	0.023	0.023	0.000	0.000	0.000	0.000
243	A	245	PHE	0	0.002	-0.001	10.094	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	PHE	0	0.037	0.020	13.834	0.039	0.039	0.000	0.000	0.000	0.000
245	A	247	CYS	0	-0.011	-0.010	15.239	0.022	0.022	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.008	-0.001	15.480	0.011	0.011	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.051	-0.033	11.583	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.834	0.922	16.157	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.007	0.005	19.820	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.022	0.006	18.745	0.002	0.002	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.888	-0.950	19.666	0.087	0.087	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.066	-0.048	21.433	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.034	-0.053	24.566	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.034	-0.007	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.897	0.947	22.409	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.053	-0.016	27.272	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.786	-0.870	29.802	0.028	0.028	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.019	0.004	30.582	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.069	-0.045	35.272	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.008	0.001	37.640	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.015	0.019	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	THR	0	-0.084	-0.049	36.700	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.036	0.013	32.023	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.035	-0.051	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.052	0.026	32.080	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.000	0.017	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.063	-0.053	38.067	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.076	0.033	32.750	0.001	0.001	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.930	0.968	31.534	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.818	0.927	35.419	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.114	0.073	39.069	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.810	0.882	38.313	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.030	-0.035	42.293	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.028	-0.018	43.592	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	TYR	0	-0.015	-0.025	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.785	-0.873	44.220	0.006	0.006	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.930	0.973	47.379	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.087	-0.049	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.046	0.030	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.916	0.952	48.528	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.970	0.987	48.236	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	284	HIS	0	-0.041	-0.023	49.112	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.028	0.002	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.956	-0.957	53.337	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.026	-0.009	52.907	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.013	0.002	51.510	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.039	-0.002	55.152	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	SER	0	-0.028	-0.018	58.202	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.829	0.920	57.120	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.917	0.963	56.033	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.848	0.917	59.499	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.005	-0.002	62.580	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.858	-0.945	59.694	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.012	-0.008	59.859	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.875	-0.947	64.349	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.852	0.943	64.421	0.003	0.003	0.000	0.000	0.000	0.000
297	A	299	HIS	0	-0.044	-0.029	64.599	0.000	0.000	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.013	-0.005	66.653	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.063	-0.024	69.687	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.966	-0.979	68.685	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	303	HIS	1	0.829	0.921	67.514	0.003	0.003	0.000	0.000	0.000	0.000
302	A	304	LYS	1	1.041	1.018	71.294	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.949	-0.958	72.176	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.846	-0.924	68.032	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.051	0.004	69.613	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	PRO	0	-0.042	-0.042	71.917	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.028	0.007	65.635	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.822	-0.899	66.732	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	GLU	-1	-0.779	-0.903	66.029	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.040	-0.007	64.986	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ASP	-1	-0.767	-0.875	62.147	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	PHE	0	-0.020	-0.012	60.795	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.029	-0.017	60.358	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.021	0.012	59.109	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.023	-0.009	56.443	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	MET	0	0.043	0.020	55.462	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	GLN	0	0.025	0.024	54.042	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.023	-0.020	51.060	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.847	-0.920	50.968	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.001	0.000	49.924	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	THR	0	-0.101	-0.048	49.400	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	GLN	0	-0.051	-0.032	46.363	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.799	0.883	44.978	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	PRO	0	0.009	0.031	43.961	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	SER	0	0.009	-0.029	43.580	0.001	0.001	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.011	-0.007	43.316	0.001	0.001	0.000	0.000	0.000	0.000
327	A	329	SER	0	0.019	0.019	40.434	0.000	0.000	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.010	-0.004	37.889	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	TYR	0	0.023	-0.001	31.929	0.001	0.001	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.004	0.012	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.001	-0.011	33.789	0.001	0.001	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.778	-0.865	36.679	0.002	0.002	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.837	-0.912	37.811	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	336	PHE	0	0.034	0.003	35.579	0.001	0.001	0.000	0.000	0.000	0.000
335	A	337	VAL	0	0.017	0.020	40.453	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	ASN	0	0.009	-0.004	43.294	0.001	0.001	0.000	0.000	0.000	0.000
337	A	339	TYR	0	-0.013	-0.029	43.052	0.001	0.001	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.008	0.016	42.270	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	ASN	0	0.005	0.012	39.698	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	CYS	0	-0.070	-0.043	37.158	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	GLY	0	0.041	0.015	37.005	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.864	0.954	37.666	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.935	0.959	39.858	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	VAL	0	-0.030	0.018	34.806	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	GLN	0	0.022	0.007	37.816	0.002	0.002	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.050	0.006	37.615	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.035	-0.021	37.799	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.946	0.984	33.961	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	351	VAL	0	0.042	0.029	32.887	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.966	0.982	28.991	-0.038	-0.038	0.000	0.000	0.000	0.000
351	A	353	HIS	0	-0.036	-0.021	27.087	0.007	0.007	0.000	0.000	0.000	0.000
352	A	354	ILE	0	0.049	0.030	27.899	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLN	0	0.035	0.024	27.290	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	356	GLN	0	0.016	0.015	23.512	0.004	0.004	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.774	-0.878	22.734	0.049	0.049	0.000	0.000	0.000	0.000
356	A	358	PHE	0	-0.026	-0.015	22.398	0.003	0.003	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.031	-0.024	21.721	0.009	0.009	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.847	0.933	17.261	-0.035	-0.035	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.007	0.002	17.092	0.022	0.022	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.834	0.871	16.837	-0.141	-0.141	0.000	0.000	0.000	0.000
361	A	363	GLU	-1	-0.965	-0.975	16.427	0.206	0.206	0.000	0.000	0.000	0.000
362	A	364	MET	0	-0.039	-0.026	13.601	0.042	0.042	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.010	-0.004	12.308	0.057	0.057	0.000	0.000	0.000	0.000
364	A	366	ILE	0	-0.046	-0.007	11.893	0.020	0.020	0.000	0.000	0.000	0.000
365	A	367	ASP	-1	-0.800	-0.864	12.423	0.272	0.272	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.912	0.954	11.481	-0.262	-0.262	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.854	-0.917	7.027	0.497	0.497	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.029	-0.039	5.742	0.220	0.220	0.000	0.000	0.000	0.000
369	A	371	GLU	-1	-1.008	-1.002	5.327	1.540	1.540	0.000	0.000	0.000	0.000
370	A	372	LEU	0	-0.038	-0.002	7.265	-0.363	-0.363	0.000	0.000	0.000	0.000
371	A	373	LYS	1	0.963	0.970	6.489	-0.333	-0.333	0.000	0.000	0.000	0.000
372	A	374	PHE	0	0.036	0.021	8.806	0.052	0.052	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.867	-0.946	11.246	-0.118	-0.118	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.945	-0.967	12.265	0.047	0.047	0.000	0.000	0.000	0.000
375	A	377	VAL	0	-0.020	-0.010	12.518	0.017	0.017	0.000	0.000	0.000	0.000
376	A	378	PHE	0	-0.042	-0.036	14.392	0.012	0.012	0.000	0.000	0.000	0.000
377	A	379	ARG	1	0.939	1.000	16.848	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.932	-0.961	18.294	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	381	SER	0	-0.088	-0.052	21.922	0.006	0.006	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.948	-0.972	24.064	0.004	0.004	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.062	-0.016	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)