FMO DATABASE

FMODB ID: KR5Y3

Calculation Name: 7D47-B-Xray89

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 7D47

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	381
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4701524.529231
FMO2-HF: Nuclear repulsion	4572814.742849
FMO2-HF: Total energy	-128709.786382
FMO2-MP2: Total energy	-129076.638753

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(B:4:THR )

Summations of interaction energy for fragment #1(B:4:THR )

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.
-8.508	-1.919	5.686	-4.928	-7.345	-0.006

Interaction energy analysis for fragmet #1(B:4:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.016

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	B	6	LYS	1	0.848	0.913	3.625	3.916	5.918	-0.007	-0.944	-1.051	0.003
4	B	7	VAL	0	0.006	0.016	6.123	0.393	0.393	0.000	0.000	0.000	0.000
5	B	8	PHE	0	0.031	0.017	8.891	0.020	0.020	0.000	0.000	0.000	0.000
6	B	9	THR	0	0.014	0.013	11.890	0.040	0.040	0.000	0.000	0.000	0.000
7	B	10	THR	0	0.017	0.019	14.304	0.017	0.017	0.000	0.000	0.000	0.000
8	B	11	VAL	0	0.045	0.014	18.063	0.018	0.018	0.000	0.000	0.000	0.000
9	B	12	ASP	-1	-0.721	-0.824	21.490	-0.196	-0.196	0.000	0.000	0.000	0.000
10	B	13	ASN	0	-0.082	-0.039	20.211	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	14	ILE	0	-0.007	0.006	21.531	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	15	ASN	0	-0.034	-0.029	20.813	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	16	LEU	0	-0.041	-0.015	15.829	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	17	HIS	1	0.795	0.865	14.459	0.309	0.309	0.000	0.000	0.000	0.000
15	B	18	THR	0	0.000	-0.001	9.184	-0.039	-0.039	0.000	0.000	0.000	0.000
16	B	19	GLN	0	-0.006	0.003	8.402	0.141	0.141	0.000	0.000	0.000	0.000
17	B	20	VAL	0	0.006	-0.001	2.691	-1.077	-0.497	0.247	-0.186	-0.640	-0.001
18	B	21	VAL	0	-0.006	0.006	3.628	0.181	0.613	0.003	-0.121	-0.314	0.000
19	B	22	ASP	-1	-0.772	-0.883	2.142	-1.341	1.439	2.360	-2.381	-2.759	-0.016
20	B	23	MET	0	-0.023	-0.009	2.129	-4.247	-3.447	3.084	-1.281	-2.602	0.008
21	B	24	SER	0	-0.065	-0.045	4.663	-0.744	-0.749	-0.001	-0.015	0.021	0.000
22	B	25	MET	0	0.004	0.025	6.860	-0.472	-0.472	0.000	0.000	0.000	0.000
23	B	26	THR	0	-0.026	-0.030	8.724	0.033	0.033	0.000	0.000	0.000	0.000
24	B	27	TYR	0	0.057	-0.003	8.551	-0.063	-0.063	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.016	-0.008	11.617	-0.047	-0.047	0.000	0.000	0.000	0.000
26	B	29	GLN	0	-0.079	-0.023	11.443	0.017	0.017	0.000	0.000	0.000	0.000
27	B	30	GLN	0	-0.018	-0.008	6.021	-0.102	-0.102	0.000	0.000	0.000	0.000
28	B	31	PHE	0	-0.001	-0.011	9.074	-0.053	-0.053	0.000	0.000	0.000	0.000
29	B	32	GLY	0	0.031	0.036	13.283	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	33	PRO	0	-0.015	-0.034	15.823	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	34	THR	0	0.033	0.030	13.812	-0.033	-0.033	0.000	0.000	0.000	0.000
32	B	35	TYR	0	-0.045	-0.032	16.486	0.030	0.030	0.000	0.000	0.000	0.000
33	B	36	LEU	0	0.006	0.013	13.795	-0.044	-0.044	0.000	0.000	0.000	0.000
34	B	37	ASP	-1	-0.826	-0.912	17.227	-0.213	-0.213	0.000	0.000	0.000	0.000
35	B	38	GLY	0	0.066	0.031	20.800	0.022	0.022	0.000	0.000	0.000	0.000
36	B	39	ALA	0	-0.062	-0.017	19.364	0.023	0.023	0.000	0.000	0.000	0.000
37	B	40	ASP	-1	-0.793	-0.868	18.805	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	41	VAL	0	-0.040	-0.027	14.154	0.031	0.031	0.000	0.000	0.000	0.000
39	B	42	THR	0	0.034	0.006	14.229	0.010	0.010	0.000	0.000	0.000	0.000
40	B	43	LYS	1	0.925	0.960	14.971	-0.039	-0.039	0.000	0.000	0.000	0.000
41	B	44	ILE	0	-0.063	-0.006	12.561	0.055	0.055	0.000	0.000	0.000	0.000
42	B	45	LYS	1	0.873	0.918	9.049	-0.841	-0.841	0.000	0.000	0.000	0.000
43	B	46	PRO	0	0.000	0.013	5.437	-0.048	-0.048	0.000	0.000	0.000	0.000
44	B	47	HIS	0	0.004	-0.001	7.320	0.351	0.351	0.000	0.000	0.000	0.000
45	B	48	ASN	0	0.103	0.026	5.945	-0.199	-0.199	0.000	0.000	0.000	0.000
46	B	49	SER	0	-0.042	-0.016	7.979	-0.325	-0.325	0.000	0.000	0.000	0.000
47	B	50	HIS	0	0.002	0.010	8.387	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	51	GLU	-1	-0.768	-0.873	6.202	-4.772	-4.772	0.000	0.000	0.000	0.000
49	B	52	GLY	0	-0.013	-0.007	8.809	0.242	0.242	0.000	0.000	0.000	0.000
50	B	53	LYS	1	0.885	0.955	11.155	0.711	0.711	0.000	0.000	0.000	0.000
51	B	54	THR	0	0.020	0.002	12.385	-0.109	-0.109	0.000	0.000	0.000	0.000
52	B	55	PHE	0	-0.039	-0.012	10.751	0.078	0.078	0.000	0.000	0.000	0.000
53	B	56	TYR	0	0.007	-0.005	15.165	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	57	VAL	0	0.015	0.001	14.877	0.008	0.008	0.000	0.000	0.000	0.000
55	B	58	LEU	0	0.026	0.010	18.108	0.007	0.007	0.000	0.000	0.000	0.000
56	B	59	PRO	0	-0.035	-0.028	20.244	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	60	ASN	0	-0.041	-0.012	17.593	0.022	0.022	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.815	-0.894	18.868	-0.130	-0.130	0.000	0.000	0.000	0.000
59	B	62	ASP	-1	-0.844	-0.936	21.656	-0.059	-0.059	0.000	0.000	0.000	0.000
60	B	63	THR	0	-0.030	-0.035	20.820	0.000	0.000	0.000	0.000	0.000	0.000
61	B	64	LEU	0	-0.026	-0.008	17.810	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	65	ARG	1	0.825	0.915	22.221	0.077	0.077	0.000	0.000	0.000	0.000
63	B	66	VAL	0	0.039	0.019	25.671	0.004	0.004	0.000	0.000	0.000	0.000
64	B	67	GLU	-1	-0.778	-0.869	21.259	-0.213	-0.213	0.000	0.000	0.000	0.000
65	B	68	ALA	0	0.006	0.002	24.953	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	69	PHE	0	-0.051	-0.019	26.460	0.006	0.006	0.000	0.000	0.000	0.000
67	B	70	GLU	-1	-0.895	-0.951	28.491	-0.092	-0.092	0.000	0.000	0.000	0.000
68	B	71	TYR	0	-0.027	-0.026	27.090	0.003	0.003	0.000	0.000	0.000	0.000
69	B	72	TYR	0	-0.048	-0.047	24.800	0.005	0.005	0.000	0.000	0.000	0.000
70	B	73	HIS	1	0.830	0.939	31.152	0.096	0.096	0.000	0.000	0.000	0.000
71	B	74	THR	0	0.063	0.029	31.523	0.008	0.008	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.047	0.013	31.565	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	76	ASP	-1	-0.742	-0.815	31.584	-0.040	-0.040	0.000	0.000	0.000	0.000
74	B	77	PRO	0	0.024	0.012	28.218	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	78	SER	0	-0.049	-0.044	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	79	PHE	0	0.009	0.003	28.836	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	80	LEU	0	0.050	0.030	22.282	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	81	GLY	0	0.067	0.039	24.689	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	82	ARG	1	0.790	0.895	25.689	0.047	0.047	0.000	0.000	0.000	0.000
80	B	83	TYR	0	0.061	0.032	25.863	0.002	0.002	0.000	0.000	0.000	0.000
81	B	84	MET	0	-0.051	-0.014	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	85	SER	0	-0.041	-0.042	24.997	0.003	0.003	0.000	0.000	0.000	0.000
83	B	86	ALA	0	0.004	0.006	26.881	0.003	0.003	0.000	0.000	0.000	0.000
84	B	87	LEU	0	0.008	0.008	23.828	0.001	0.001	0.000	0.000	0.000	0.000
85	B	88	ASN	0	-0.059	-0.042	23.792	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	89	HIS	0	0.084	0.032	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	THR	0	0.057	0.027	29.556	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	91	LYS	1	0.865	0.947	22.271	0.112	0.112	0.000	0.000	0.000	0.000
89	B	92	LYS	1	0.790	0.897	27.542	0.045	0.045	0.000	0.000	0.000	0.000
90	B	93	TRP	0	-0.062	-0.033	30.030	0.003	0.003	0.000	0.000	0.000	0.000
91	B	94	LYS	1	0.868	0.938	31.808	0.070	0.070	0.000	0.000	0.000	0.000
92	B	95	TYR	0	0.052	0.003	32.152	0.006	0.006	0.000	0.000	0.000	0.000
93	B	96	PRO	0	0.004	0.022	36.853	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	97	GLN	0	0.021	-0.009	38.524	0.004	0.004	0.000	0.000	0.000	0.000
95	B	98	VAL	0	-0.034	-0.015	41.891	0.003	0.003	0.000	0.000	0.000	0.000
96	B	99	ASN	0	0.011	-0.009	45.278	0.000	0.000	0.000	0.000	0.000	0.000
97	B	100	GLY	0	-0.014	-0.011	45.518	0.001	0.001	0.000	0.000	0.000	0.000
98	B	101	LEU	0	-0.017	0.015	43.656	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	102	THR	0	0.009	0.021	37.255	0.001	0.001	0.000	0.000	0.000	0.000
100	B	103	SER	0	0.015	-0.006	40.656	0.003	0.003	0.000	0.000	0.000	0.000
101	B	104	ILE	0	-0.027	-0.029	36.890	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	105	LYS	1	0.843	0.932	37.668	0.049	0.049	0.000	0.000	0.000	0.000
103	B	106	TRP	0	0.003	0.019	39.203	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	107	ALA	0	-0.004	-0.014	36.989	0.001	0.001	0.000	0.000	0.000	0.000
105	B	108	ASP	-1	-0.804	-0.867	35.263	-0.038	-0.038	0.000	0.000	0.000	0.000
106	B	109	ASN	0	0.008	0.011	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	110	ASN	0	0.066	0.047	37.401	0.002	0.002	0.000	0.000	0.000	0.000
108	B	111	SER	0	0.043	0.027	40.519	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	112	TYR	0	-0.016	-0.006	39.360	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	113	LEU	0	0.037	0.017	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	114	ALA	0	-0.012	-0.001	41.075	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	115	THR	0	0.030	0.002	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	116	ALA	0	0.011	0.022	42.327	0.000	0.000	0.000	0.000	0.000	0.000
114	B	117	LEU	0	0.006	-0.006	38.177	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	118	LEU	0	-0.027	-0.015	41.521	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	119	THR	0	0.027	0.005	44.513	0.000	0.000	0.000	0.000	0.000	0.000
117	B	120	LEU	0	0.007	0.007	40.413	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	121	GLN	0	-0.052	0.000	41.714	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	122	GLN	0	-0.028	-0.023	44.172	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	123	ILE	0	-0.011	0.009	46.622	0.003	0.003	0.000	0.000	0.000	0.000
121	B	124	GLU	-1	-0.869	-0.906	46.390	-0.057	-0.057	0.000	0.000	0.000	0.000
122	B	125	LEU	0	0.041	0.020	42.131	0.003	0.003	0.000	0.000	0.000	0.000
123	B	126	LYS	1	0.897	0.956	39.181	0.085	0.085	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.001	-0.019	37.684	0.003	0.003	0.000	0.000	0.000	0.000
125	B	128	ASN	0	0.048	0.017	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	129	PRO	0	-0.012	-0.012	33.647	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	130	PRO	0	0.019	0.019	30.616	0.000	0.000	0.000	0.000	0.000	0.000
128	B	131	ALA	0	0.020	0.033	29.636	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	132	LEU	0	-0.014	-0.007	30.773	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	133	GLN	0	0.036	0.020	34.201	0.006	0.006	0.000	0.000	0.000	0.000
131	B	134	ASP	-1	-0.755	-0.850	29.664	-0.149	-0.149	0.000	0.000	0.000	0.000
132	B	135	ALA	0	-0.023	-0.015	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	136	TYR	0	-0.041	-0.028	32.371	0.003	0.003	0.000	0.000	0.000	0.000
134	B	137	TYR	0	0.002	-0.012	34.455	0.005	0.005	0.000	0.000	0.000	0.000
135	B	138	ARG	1	0.868	0.907	27.508	0.168	0.168	0.000	0.000	0.000	0.000
136	B	139	ALA	0	-0.006	-0.002	33.616	0.002	0.002	0.000	0.000	0.000	0.000
137	B	140	ARG	1	0.825	0.922	35.591	0.082	0.082	0.000	0.000	0.000	0.000
138	B	141	ALA	0	-0.030	-0.002	34.910	0.003	0.003	0.000	0.000	0.000	0.000
139	B	142	GLY	0	0.014	0.006	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	143	GLU	-1	-0.859	-0.885	28.842	-0.167	-0.167	0.000	0.000	0.000	0.000
141	B	144	ALA	0	0.044	0.027	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	145	ALA	0	0.022	0.025	29.108	0.006	0.006	0.000	0.000	0.000	0.000
143	B	146	ASN	0	0.034	0.019	25.558	0.003	0.003	0.000	0.000	0.000	0.000
144	B	147	PHE	0	0.048	0.031	29.613	0.006	0.006	0.000	0.000	0.000	0.000
145	B	148	CYS	0	-0.015	-0.005	33.231	0.008	0.008	0.000	0.000	0.000	0.000
146	B	149	ALA	0	-0.018	0.002	29.331	0.006	0.006	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.008	0.005	29.349	0.006	0.006	0.000	0.000	0.000	0.000
148	B	151	ILE	0	0.011	0.011	32.293	0.006	0.006	0.000	0.000	0.000	0.000
149	B	152	LEU	0	-0.025	-0.005	33.464	0.005	0.005	0.000	0.000	0.000	0.000
150	B	153	ALA	0	-0.007	0.004	31.173	0.005	0.005	0.000	0.000	0.000	0.000
151	B	154	TYR	0	-0.014	-0.046	33.115	0.002	0.002	0.000	0.000	0.000	0.000
152	B	155	CYS	0	-0.062	-0.017	35.995	0.004	0.004	0.000	0.000	0.000	0.000
153	B	156	ASN	0	-0.045	-0.006	36.041	0.004	0.004	0.000	0.000	0.000	0.000
154	B	157	LYS	1	0.903	0.974	36.873	0.035	0.035	0.000	0.000	0.000	0.000
155	B	158	THR	0	0.007	0.013	34.010	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	159	VAL	0	-0.005	-0.009	31.839	0.000	0.000	0.000	0.000	0.000	0.000
157	B	160	GLY	0	-0.031	-0.007	34.933	0.005	0.005	0.000	0.000	0.000	0.000
158	B	161	GLU	-1	-0.885	-0.931	37.980	-0.023	-0.023	0.000	0.000	0.000	0.000
159	B	162	LEU	0	0.002	0.020	40.065	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	163	GLY	0	0.022	0.000	42.809	0.000	0.000	0.000	0.000	0.000	0.000
161	B	164	ASP	-1	-0.759	-0.840	44.005	-0.028	-0.028	0.000	0.000	0.000	0.000
162	B	165	VAL	0	0.018	0.024	45.536	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	166	ARG	1	0.918	0.959	46.539	0.026	0.026	0.000	0.000	0.000	0.000
164	B	167	GLU	-1	-0.915	-0.959	45.163	-0.030	-0.030	0.000	0.000	0.000	0.000
165	B	168	THR	0	0.005	-0.026	41.168	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	169	MET	0	-0.055	-0.031	43.182	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	170	SER	0	0.025	0.006	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	171	TYR	0	-0.011	0.000	41.170	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	172	LEU	0	-0.005	-0.012	38.521	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	173	PHE	0	-0.001	-0.024	41.835	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	174	GLN	0	-0.030	-0.009	42.338	0.000	0.000	0.000	0.000	0.000	0.000
172	B	175	HIS	0	-0.004	0.005	37.134	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	176	ALA	0	-0.015	-0.002	40.187	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	177	ASN	0	-0.031	-0.002	42.689	0.002	0.002	0.000	0.000	0.000	0.000
175	B	178	LEU	0	0.019	-0.016	44.908	0.001	0.001	0.000	0.000	0.000	0.000
176	B	179	ASP	-1	-0.856	-0.925	47.163	-0.045	-0.045	0.000	0.000	0.000	0.000
177	B	180	SER	0	-0.076	-0.048	49.778	0.002	0.002	0.000	0.000	0.000	0.000
178	B	181	CYS	0	-0.046	0.014	51.078	0.001	0.001	0.000	0.000	0.000	0.000
179	B	182	LYS	1	0.963	0.968	53.839	0.031	0.031	0.000	0.000	0.000	0.000
180	B	183	ARG	1	0.824	0.905	56.921	0.031	0.031	0.000	0.000	0.000	0.000
181	B	184	VAL	0	-0.014	-0.010	59.787	0.001	0.001	0.000	0.000	0.000	0.000
182	B	185	LEU	0	-0.031	-0.020	61.874	0.000	0.000	0.000	0.000	0.000	0.000
183	B	186	ASN	0	0.102	0.050	65.519	0.000	0.000	0.000	0.000	0.000	0.000
184	B	187	VAL	0	-0.003	-0.009	67.877	0.000	0.000	0.000	0.000	0.000	0.000
185	B	188	NME	0	-0.007	0.011	70.365	0.001	0.001	0.000	0.000	0.000	0.000
186	B	189	ACE	0	0.020	0.000	75.801	0.000	0.000	0.000	0.000	0.000	0.000
187	B	190	LYS	1	0.904	0.940	76.384	0.014	0.014	0.000	0.000	0.000	0.000
188	B	191	THR	0	0.029	0.025	79.333	0.000	0.000	0.000	0.000	0.000	0.000
189	B	192	CYS	0	-0.003	0.014	75.353	0.000	0.000	0.000	0.000	0.000	0.000
190	B	193	NME	0	0.060	0.046	75.464	0.000	0.000	0.000	0.000	0.000	0.000
191	B	195	ACE	0	0.018	-0.002	70.840	0.000	0.000	0.000	0.000	0.000	0.000
192	B	196	GLN	0	-0.067	-0.046	66.833	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	197	THR	0	-0.019	0.002	61.884	0.000	0.000	0.000	0.000	0.000	0.000
194	B	198	THR	0	0.013	-0.001	60.594	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	199	LEU	0	-0.016	-0.009	56.941	0.001	0.001	0.000	0.000	0.000	0.000
196	B	200	LYS	1	0.957	0.973	54.499	0.033	0.033	0.000	0.000	0.000	0.000
197	B	201	GLY	0	0.064	0.052	51.154	0.001	0.001	0.000	0.000	0.000	0.000
198	B	202	VAL	0	0.043	0.026	46.798	0.000	0.000	0.000	0.000	0.000	0.000
199	B	203	GLU	-1	-0.882	-0.959	50.103	-0.033	-0.033	0.000	0.000	0.000	0.000
200	B	204	ALA	0	-0.064	-0.023	53.227	0.002	0.002	0.000	0.000	0.000	0.000
201	B	205	VAL	0	0.030	0.014	50.622	0.001	0.001	0.000	0.000	0.000	0.000
202	B	206	MET	0	-0.026	0.016	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	207	TYR	0	0.021	0.024	54.079	0.002	0.002	0.000	0.000	0.000	0.000
204	B	208	MET	0	0.023	0.030	54.845	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	209	GLY	0	-0.039	-0.026	57.896	0.001	0.001	0.000	0.000	0.000	0.000
206	B	210	THR	0	-0.054	-0.033	60.934	0.001	0.001	0.000	0.000	0.000	0.000
207	B	211	LEU	0	0.065	0.052	57.799	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	212	SER	0	-0.032	-0.008	60.413	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	213	TYR	0	-0.022	-0.059	60.624	0.001	0.001	0.000	0.000	0.000	0.000
210	B	214	GLU	-1	-0.851	-0.929	62.771	-0.025	-0.025	0.000	0.000	0.000	0.000
211	B	215	GLN	0	-0.012	-0.017	66.276	0.000	0.000	0.000	0.000	0.000	0.000
212	B	216	PHE	0	-0.018	-0.008	61.398	0.001	0.001	0.000	0.000	0.000	0.000
213	B	217	LYS	1	0.855	0.944	62.634	0.031	0.031	0.000	0.000	0.000	0.000
214	B	218	LYS	1	0.863	0.956	67.596	0.023	0.023	0.000	0.000	0.000	0.000
215	B	219	GLY	0	0.036	0.006	69.896	0.000	0.000	0.000	0.000	0.000	0.000
216	B	220	VAL	0	-0.079	-0.043	66.374	0.000	0.000	0.000	0.000	0.000	0.000
217	B	221	GLN	0	-0.008	0.011	69.855	0.000	0.000	0.000	0.000	0.000	0.000
218	B	222	ILE	0	0.010	0.006	66.475	0.000	0.000	0.000	0.000	0.000	0.000
219	B	223	PRO	0	-0.006	-0.009	70.144	0.000	0.000	0.000	0.000	0.000	0.000
220	B	224	CYS	0	-0.033	-0.015	70.919	0.000	0.000	0.000	0.000	0.000	0.000
221	B	225	THR	0	0.029	0.004	69.645	0.000	0.000	0.000	0.000	0.000	0.000
222	B	226	CYS	0	-0.053	-0.040	72.256	0.000	0.000	0.000	0.000	0.000	0.000
223	B	227	NME	0	0.052	0.052	76.058	0.000	0.000	0.000	0.000	0.000	0.000
224	B	230	ACE	0	0.018	-0.014	74.181	0.000	0.000	0.000	0.000	0.000	0.000
225	B	231	THR	0	-0.046	-0.055	72.436	0.000	0.000	0.000	0.000	0.000	0.000
226	B	232	LYS	1	0.917	0.971	63.234	0.021	0.021	0.000	0.000	0.000	0.000
227	B	233	TYR	0	0.076	0.067	67.978	0.000	0.000	0.000	0.000	0.000	0.000
228	B	234	LEU	0	-0.033	-0.001	62.281	0.000	0.000	0.000	0.000	0.000	0.000
229	B	235	VAL	0	-0.005	-0.007	65.919	0.000	0.000	0.000	0.000	0.000	0.000
230	B	236	GLN	0	-0.023	-0.022	62.440	0.000	0.000	0.000	0.000	0.000	0.000
231	B	237	GLN	0	-0.033	-0.014	56.896	0.002	0.002	0.000	0.000	0.000	0.000
232	B	238	GLU	-1	-0.858	-0.886	57.742	-0.035	-0.035	0.000	0.000	0.000	0.000
233	B	239	SER	0	0.049	0.017	53.824	0.000	0.000	0.000	0.000	0.000	0.000
234	B	240	PRO	0	0.062	0.053	50.221	0.001	0.001	0.000	0.000	0.000	0.000
235	B	241	PHE	0	0.009	0.004	48.149	0.000	0.000	0.000	0.000	0.000	0.000
236	B	242	VAL	0	-0.023	-0.006	53.643	0.001	0.001	0.000	0.000	0.000	0.000
237	B	243	MET	0	-0.037	0.006	49.716	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	244	MET	0	-0.089	-0.037	53.946	0.001	0.001	0.000	0.000	0.000	0.000
239	B	245	SER	0	0.041	-0.013	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	246	ALA	0	-0.034	-0.009	56.415	0.001	0.001	0.000	0.000	0.000	0.000
241	B	247	PRO	0	0.048	0.017	57.431	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	248	PRO	0	0.028	0.026	55.254	0.000	0.000	0.000	0.000	0.000	0.000
243	B	249	ALA	0	0.010	0.018	58.088	0.002	0.002	0.000	0.000	0.000	0.000
244	B	250	GLN	0	-0.031	-0.010	60.982	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	251	TYR	0	0.022	0.000	60.455	0.001	0.001	0.000	0.000	0.000	0.000
246	B	252	GLU	-1	-0.872	-0.931	62.084	-0.024	-0.024	0.000	0.000	0.000	0.000
247	B	253	LEU	0	-0.054	-0.018	57.306	0.000	0.000	0.000	0.000	0.000	0.000
248	B	254	LYS	1	0.886	0.938	61.612	0.026	0.026	0.000	0.000	0.000	0.000
249	B	255	HIS	0	0.012	-0.018	59.998	0.000	0.000	0.000	0.000	0.000	0.000
250	B	256	GLY	0	0.024	0.022	60.592	0.001	0.001	0.000	0.000	0.000	0.000
251	B	257	THR	0	-0.090	-0.043	61.621	0.000	0.000	0.000	0.000	0.000	0.000
252	B	258	PHE	0	-0.039	-0.019	55.683	0.000	0.000	0.000	0.000	0.000	0.000
253	B	259	THR	0	0.016	0.024	52.036	0.000	0.000	0.000	0.000	0.000	0.000
254	B	260	CYS	0	-0.039	-0.009	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	261	ALA	0	0.018	0.013	52.817	0.001	0.001	0.000	0.000	0.000	0.000
256	B	262	SER	0	0.033	0.020	50.346	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	263	GLU	-1	-0.730	-0.833	52.048	-0.025	-0.025	0.000	0.000	0.000	0.000
258	B	264	TYR	0	-0.039	-0.021	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	265	THR	0	-0.017	-0.016	52.982	0.002	0.002	0.000	0.000	0.000	0.000
260	B	266	GLY	0	0.039	0.021	53.053	0.000	0.000	0.000	0.000	0.000	0.000
261	B	267	ASN	0	0.002	-0.009	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	268	TYR	0	0.029	0.025	52.098	0.000	0.000	0.000	0.000	0.000	0.000
263	B	269	GLN	0	0.055	0.038	47.770	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	270	CYS	0	-0.068	-0.032	48.447	0.000	0.000	0.000	0.000	0.000	0.000
265	B	271	GLY	0	-0.008	0.022	49.738	0.000	0.000	0.000	0.000	0.000	0.000
266	B	272	HIS	0	-0.004	-0.017	46.357	0.000	0.000	0.000	0.000	0.000	0.000
267	B	273	TYR	0	0.020	-0.009	47.081	0.001	0.001	0.000	0.000	0.000	0.000
268	B	274	LYS	1	0.816	0.924	48.308	0.027	0.027	0.000	0.000	0.000	0.000
269	B	275	HIS	0	0.035	0.025	48.058	0.002	0.002	0.000	0.000	0.000	0.000
270	B	276	ILE	0	-0.004	0.004	50.173	0.000	0.000	0.000	0.000	0.000	0.000
271	B	277	THR	0	0.042	0.018	50.719	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	278	SER	0	-0.018	-0.011	53.314	0.002	0.002	0.000	0.000	0.000	0.000
273	B	279	LYS	1	0.851	0.917	49.048	0.052	0.052	0.000	0.000	0.000	0.000
274	B	280	GLU	-1	-0.693	-0.795	56.128	-0.042	-0.042	0.000	0.000	0.000	0.000
275	B	281	THR	0	-0.016	-0.010	57.854	0.002	0.002	0.000	0.000	0.000	0.000
276	B	282	LEU	0	-0.015	0.012	57.401	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	283	TYR	0	-0.046	-0.051	52.529	0.000	0.000	0.000	0.000	0.000	0.000
278	B	284	CYS	0	-0.010	0.001	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	285	ILE	0	0.021	0.016	46.227	0.000	0.000	0.000	0.000	0.000	0.000
280	B	286	ASP	-1	-0.806	-0.892	47.944	-0.034	-0.034	0.000	0.000	0.000	0.000
281	B	287	GLY	0	0.037	0.034	43.666	0.001	0.001	0.000	0.000	0.000	0.000
282	B	288	ALA	0	-0.015	-0.002	42.245	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	289	LEU	0	-0.029	-0.005	44.165	0.000	0.000	0.000	0.000	0.000	0.000
284	B	290	LEU	0	-0.020	-0.002	47.948	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	291	THR	0	-0.020	-0.007	50.466	0.001	0.001	0.000	0.000	0.000	0.000
286	B	292	LYS	1	0.899	0.939	54.264	0.036	0.036	0.000	0.000	0.000	0.000
287	B	293	SER	0	-0.022	-0.022	56.876	0.001	0.001	0.000	0.000	0.000	0.000
288	B	294	SER	0	0.008	-0.006	60.348	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	295	GLU	-1	-0.893	-0.921	63.036	-0.026	-0.026	0.000	0.000	0.000	0.000
290	B	296	TYR	0	-0.014	-0.039	56.325	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	297	LYS	1	0.941	0.961	61.654	0.020	0.020	0.000	0.000	0.000	0.000
292	B	298	GLY	0	0.025	0.016	59.245	0.000	0.000	0.000	0.000	0.000	0.000
293	B	299	PRO	0	-0.024	0.004	56.926	0.000	0.000	0.000	0.000	0.000	0.000
294	B	300	ILE	0	0.013	0.015	56.055	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	301	THR	0	-0.005	-0.006	52.906	0.002	0.002	0.000	0.000	0.000	0.000
296	B	302	ASP	-1	-0.702	-0.820	51.344	-0.032	-0.032	0.000	0.000	0.000	0.000
297	B	303	VAL	0	-0.015	-0.011	54.354	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	304	PHE	0	0.011	0.008	49.456	0.000	0.000	0.000	0.000	0.000	0.000
299	B	305	TYR	0	-0.001	-0.027	54.197	0.001	0.001	0.000	0.000	0.000	0.000
300	B	306	LYS	1	0.814	0.915	53.134	0.046	0.046	0.000	0.000	0.000	0.000
301	B	307	GLU	-1	-0.810	-0.888	55.466	-0.033	-0.033	0.000	0.000	0.000	0.000
302	B	308	ASN	0	-0.017	-0.016	55.793	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	309	SER	0	-0.041	-0.048	57.623	0.000	0.000	0.000	0.000	0.000	0.000
304	B	310	TYR	0	0.017	0.004	60.636	0.000	0.000	0.000	0.000	0.000	0.000
305	B	311	THR	0	0.024	-0.008	63.496	0.000	0.000	0.000	0.000	0.000	0.000
306	B	312	THR	0	-0.057	-0.007	66.743	0.000	0.000	0.000	0.000	0.000	0.000
307	B	313	THR	0	0.003	-0.008	69.412	0.000	0.000	0.000	0.000	0.000	0.000
308	B	314	ILE	0	-0.076	-0.033	72.756	0.001	0.001	0.000	0.000	0.000	0.000
309	B	315	LYS	0	0.067	0.039	73.957	0.001	0.001	0.000	0.000	0.000	0.000
310	B	503	HOH	0	-0.005	-0.002	56.276	0.001	0.001	0.000	0.000	0.000	0.000
311	B	508	HOH	0	-0.061	-0.052	48.256	0.000	0.000	0.000	0.000	0.000	0.000
312	B	509	HOH	0	-0.034	-0.031	37.184	0.002	0.002	0.000	0.000	0.000	0.000
313	B	510	HOH	0	0.034	0.026	49.386	0.001	0.001	0.000	0.000	0.000	0.000
314	B	511	HOH	0	0.039	0.018	47.898	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	513	HOH	0	-0.028	-0.011	36.151	0.000	0.000	0.000	0.000	0.000	0.000
316	B	515	HOH	0	0.005	-0.004	49.387	0.001	0.001	0.000	0.000	0.000	0.000
317	B	516	HOH	0	-0.003	-0.017	50.607	0.000	0.000	0.000	0.000	0.000	0.000
318	B	520	HOH	0	-0.041	-0.038	25.519	0.004	0.004	0.000	0.000	0.000	0.000
319	B	521	HOH	0	-0.006	-0.011	23.455	0.004	0.004	0.000	0.000	0.000	0.000
320	B	522	HOH	0	-0.005	-0.014	37.932	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	525	HOH	0	-0.040	-0.046	31.901	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	526	HOH	0	-0.051	-0.044	35.851	0.000	0.000	0.000	0.000	0.000	0.000
323	B	527	HOH	0	-0.056	-0.042	53.492	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	529	HOH	0	0.032	0.021	37.855	0.000	0.000	0.000	0.000	0.000	0.000
325	B	530	HOH	0	0.013	0.010	58.602	0.000	0.000	0.000	0.000	0.000	0.000
326	B	531	HOH	0	-0.059	-0.042	30.026	0.001	0.001	0.000	0.000	0.000	0.000
327	B	532	HOH	0	-0.028	-0.038	53.788	0.000	0.000	0.000	0.000	0.000	0.000
328	B	534	HOH	0	-0.038	-0.038	59.584	0.000	0.000	0.000	0.000	0.000	0.000
329	B	535	HOH	0	-0.028	-0.019	52.517	0.000	0.000	0.000	0.000	0.000	0.000
330	B	536	HOH	0	0.026	0.007	33.631	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	537	HOH	0	-0.013	-0.012	57.593	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	538	HOH	0	-0.018	-0.021	36.394	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	541	HOH	0	0.032	0.018	29.775	0.003	0.003	0.000	0.000	0.000	0.000
334	B	542	HOH	0	-0.003	-0.011	53.169	0.000	0.000	0.000	0.000	0.000	0.000
335	B	543	HOH	0	-0.037	-0.019	30.722	0.002	0.002	0.000	0.000	0.000	0.000
336	B	544	HOH	0	-0.011	-0.026	46.108	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	545	HOH	0	-0.040	-0.042	43.793	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	548	HOH	0	-0.024	-0.021	41.766	0.001	0.001	0.000	0.000	0.000	0.000
339	B	549	HOH	0	-0.025	-0.028	43.627	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	551	HOH	0	-0.012	-0.007	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	552	HOH	0	-0.029	-0.024	41.249	0.000	0.000	0.000	0.000	0.000	0.000
342	B	553	HOH	0	-0.010	-0.018	37.416	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	554	HOH	0	-0.020	-0.020	46.490	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	555	HOH	0	-0.027	-0.032	42.271	0.000	0.000	0.000	0.000	0.000	0.000
345	B	557	HOH	0	0.019	0.018	45.633	0.000	0.000	0.000	0.000	0.000	0.000
346	B	559	HOH	0	0.003	-0.005	42.069	0.000	0.000	0.000	0.000	0.000	0.000
347	B	560	HOH	0	0.018	0.015	50.006	0.000	0.000	0.000	0.000	0.000	0.000
348	B	561	HOH	0	0.005	0.002	53.548	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	562	HOH	0	-0.029	-0.027	19.556	0.011	0.011	0.000	0.000	0.000	0.000
350	B	563	HOH	0	-0.029	-0.030	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	566	HOH	0	0.048	0.029	39.555	0.001	0.001	0.000	0.000	0.000	0.000
352	B	568	HOH	0	0.005	-0.012	51.107	0.000	0.000	0.000	0.000	0.000	0.000
353	B	571	HOH	0	0.051	0.029	41.577	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	572	HOH	0	0.016	-0.002	46.893	0.001	0.001	0.000	0.000	0.000	0.000
355	B	573	HOH	0	-0.030	-0.035	51.295	0.000	0.000	0.000	0.000	0.000	0.000
356	B	574	HOH	0	-0.041	-0.029	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	575	HOH	0	-0.037	-0.038	31.612	0.002	0.002	0.000	0.000	0.000	0.000
358	B	576	HOH	0	-0.069	-0.060	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	577	HOH	0	-0.022	-0.015	51.386	0.001	0.001	0.000	0.000	0.000	0.000
360	B	579	HOH	0	-0.005	0.000	34.436	0.002	0.002	0.000	0.000	0.000	0.000
361	B	580	HOH	0	-0.023	-0.026	45.622	0.000	0.000	0.000	0.000	0.000	0.000
362	B	582	HOH	0	-0.025	-0.030	55.580	0.000	0.000	0.000	0.000	0.000	0.000
363	B	584	HOH	0	-0.019	-0.027	31.673	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	590	HOH	0	0.031	0.017	62.633	0.001	0.001	0.000	0.000	0.000	0.000
365	B	591	HOH	0	0.011	-0.002	38.009	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	593	HOH	0	0.017	-0.003	45.006	0.000	0.000	0.000	0.000	0.000	0.000
367	B	594	HOH	0	-0.046	-0.041	56.748	0.000	0.000	0.000	0.000	0.000	0.000
368	B	595	HOH	0	-0.022	-0.028	27.803	0.000	0.000	0.000	0.000	0.000	0.000
369	B	596	HOH	0	-0.036	-0.024	44.711	0.002	0.002	0.000	0.000	0.000	0.000
370	B	597	HOH	0	0.013	0.004	30.131	-0.003	-0.003	0.000	0.000	0.000	0.000
371	B	598	HOH	0	0.021	0.000	56.461	0.000	0.000	0.000	0.000	0.000	0.000
372	B	599	HOH	0	-0.009	0.002	59.125	0.000	0.000	0.000	0.000	0.000	0.000
373	B	602	HOH	0	-0.016	-0.023	53.432	0.000	0.000	0.000	0.000	0.000	0.000
374	B	603	HOH	0	-0.013	-0.018	42.059	0.002	0.002	0.000	0.000	0.000	0.000
375	B	605	HOH	0	0.010	0.004	54.571	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	606	HOH	0	0.034	0.029	47.655	0.000	0.000	0.000	0.000	0.000	0.000
377	B	613	HOH	0	0.029	0.013	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	614	HOH	0	-0.022	-0.023	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	615	HOH	0	-0.057	-0.040	23.504	0.009	0.009	0.000	0.000	0.000	0.000
380	B	617	HOH	0	0.010	0.004	45.707	0.000	0.000	0.000	0.000	0.000	0.000
381	B	618	HOH	0	0.030	0.025	42.263	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:THR )