FMO DATABASE

FMODB ID: 666YZ

Calculation Name: 7SGU-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 5-amino-n-(naphthalen-1-yl)pyridine-3-carboxamide

ligand 3-letter code: 9EI

PDB ID: 7SGU

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-11-25

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	378
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4888897.537184
FMO2-HF: Nuclear repulsion	4756755.72612
FMO2-HF: Total energy	-132141.811064
FMO2-MP2: Total energy	-132518.572204

3D Structure

Snapshot

Ligand structure

9EI

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.
-84.445	-87.812	67.189	-22.679	-41.149	0.040

Interactive mode: IFIE and PIEDA for fragment #378(A:501:9EI)

Summations of interaction energy for fragment #378(A:501:9EI)

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.
-84.445	-87.812	67.189	-22.679	-41.149	-0.04

Interaction energy analysis for fragmet #378(A:501:9EI)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	3	ARG	1	0.964	0.980	47.602	0.138	0.138	0.000	0.000	0.000	0.000
2	A	4	THR	0	-0.047	-0.039	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	5	ILE	0	-0.012	0.004	42.546	0.003	0.003	0.000	0.000	0.000	0.000
4	A	6	LYS	1	0.884	0.938	44.716	0.193	0.193	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.040	-0.013	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.014	0.006	38.739	0.010	0.010	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.017	0.013	36.430	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.008	0.002	32.000	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.028	0.004	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.696	-0.804	29.384	-0.442	-0.442	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.024	0.002	30.355	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.019	0.017	31.374	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.020	-0.013	34.603	0.040	0.040	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.018	0.006	36.260	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.020	-0.008	37.493	0.029	0.029	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.030	-0.038	40.750	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.023	0.000	40.642	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.016	-0.018	43.863	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.004	0.006	41.609	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.783	-0.871	45.072	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.062	-0.040	45.280	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.100	-0.063	45.858	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.013	0.015	44.228	0.007	0.007	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.035	-0.041	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.067	0.012	36.785	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.014	-0.005	36.608	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.069	-0.034	37.370	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.016	0.006	40.353	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.054	0.006	37.038	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.039	0.047	35.839	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.033	-0.033	30.564	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.024	0.021	32.471	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.051	-0.027	27.188	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.000	0.011	30.641	0.008	0.008	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.900	-0.953	29.056	-0.365	-0.365	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.031	0.004	25.709	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.082	-0.036	26.178	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.804	-0.877	27.916	-0.314	-0.314	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.019	-0.023	29.634	0.023	0.023	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.040	0.011	31.670	0.019	0.019	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.917	0.944	32.261	0.216	0.216	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.010	0.007	34.226	0.016	0.016	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.875	0.940	37.840	0.131	0.131	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.038	0.028	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.061	-0.025	39.404	0.009	0.009	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.088	0.020	42.814	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.010	-0.003	40.725	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.035	0.030	37.765	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.761	-0.860	40.685	-0.194	-0.194	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.039	-0.019	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.927	0.980	35.965	0.252	0.252	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.042	0.012	33.876	0.009	0.009	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.042	-0.015	33.674	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.007	-0.012	27.801	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.027	-0.016	31.697	0.016	0.016	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.007	-0.008	28.545	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.018	0.011	29.740	0.021	0.021	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.068	-0.043	32.828	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.758	-0.879	35.583	-0.255	-0.255	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.850	-0.921	36.856	-0.285	-0.285	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.028	-0.017	37.505	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.004	0.006	34.417	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.829	0.910	32.907	0.271	0.271	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.008	0.014	32.614	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.745	-0.835	33.289	-0.355	-0.355	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.001	-0.013	29.187	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.024	-0.012	27.263	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.872	-0.918	28.659	-0.422	-0.422	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.007	-0.008	27.225	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.067	-0.068	23.987	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.051	-0.005	23.739	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.024	0.003	22.159	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.041	0.012	24.637	0.031	0.031	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.787	-0.831	21.312	-0.678	-0.678	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.047	0.015	24.679	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.054	-0.037	22.272	0.007	0.007	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.009	0.008	19.559	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.031	0.015	22.370	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.029	0.019	24.507	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.759	0.874	17.380	0.949	0.949	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.035	0.016	19.888	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.003	0.025	21.230	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.054	-0.039	20.666	0.032	0.032	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.035	0.014	17.377	0.022	0.022	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.050	0.032	19.027	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.039	-0.031	21.659	0.049	0.049	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.038	-0.018	18.720	0.095	0.095	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.036	0.013	16.868	0.056	0.056	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.846	0.931	19.504	0.447	0.447	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.844	0.912	22.204	0.477	0.477	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.048	-0.031	13.444	0.013	0.013	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.853	0.930	20.228	0.482	0.482	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.041	-0.007	17.784	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.010	0.011	19.964	0.035	0.035	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.058	0.018	21.651	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.014	-0.006	20.125	0.058	0.058	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.031	-0.021	22.306	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.012	0.010	24.528	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.021	0.012	19.348	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.003	-0.009	20.077	0.054	0.054	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.013	-0.006	16.981	-0.151	-0.151	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.026	-0.024	13.711	0.038	0.038	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.895	0.958	16.100	0.382	0.382	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.028	0.029	10.863	0.039	0.039	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.019	0.010	14.368	0.155	0.155	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.758	-0.826	13.705	-0.800	-0.800	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.015	0.021	8.830	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.059	0.035	8.746	-0.541	-0.541	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.030	0.016	7.968	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.033	-0.031	5.091	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.008	0.006	7.038	0.076	0.076	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.024	0.018	10.412	0.176	0.176	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.004	0.001	8.534	0.241	0.241	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.033	0.034	9.594	0.098	0.098	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.020	0.002	11.297	0.198	0.198	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.014	-0.006	14.395	0.149	0.149	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.014	-0.013	12.453	0.138	0.138	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.028	0.021	14.310	0.133	0.133	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.055	-0.023	16.819	0.199	0.199	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.091	-0.051	17.322	0.184	0.184	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.042	-0.001	15.809	0.035	0.035	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.916	-0.940	19.933	-0.602	-0.602	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.006	-0.015	17.117	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.860	0.923	21.301	0.667	0.667	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.033	0.007	17.311	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.034	0.011	22.426	0.092	0.092	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.045	0.027	21.749	0.046	0.046	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.044	0.033	24.596	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.011	0.027	24.012	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.012	-0.015	18.605	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.054	-0.030	22.241	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.761	-0.833	24.796	-0.532	-0.532	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.035	-0.021	22.173	0.014	0.014	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.014	0.003	19.765	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.010	0.010	22.279	0.011	0.011	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.911	0.939	25.352	0.542	0.542	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.009	0.005	20.351	0.021	0.021	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.867	0.949	22.488	0.639	0.639	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.034	-0.007	23.938	0.030	0.030	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.012	0.007	24.133	0.041	0.041	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.925	-0.933	24.327	-0.476	-0.476	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.049	0.034	19.246	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.005	0.021	19.641	-0.083	-0.083	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.027	-0.006	20.065	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.056	0.034	16.963	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.036	-0.025	15.719	-0.131	-0.131	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.017	0.000	15.635	-0.129	-0.129	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.024	0.015	17.678	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.017	0.021	12.247	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.036	-0.011	11.680	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.012	0.014	14.102	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.018	-0.047	16.261	0.036	0.036	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.070	-0.022	11.061	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.038	0.000	12.371	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.823	0.910	7.425	3.084	3.084	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.018	-0.015	12.209	0.241	0.241	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.027	0.004	12.422	-0.218	-0.218	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.029	-0.003	12.736	0.141	0.141	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.830	-0.867	9.229	-1.620	-1.620	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.023	0.033	4.996	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.037	0.011	4.766	0.656	0.760	-0.001	-0.025	-0.079	0.000
162	A	164	ASP	-1	-0.745	-0.839	1.740	-41.659	-45.484	19.515	-8.723	-6.966	-0.088
163	A	165	VAL	0	0.004	0.023	2.974	4.602	3.489	0.066	1.471	-0.424	0.000
164	A	166	ARG	1	0.815	0.898	4.608	6.328	6.693	-0.001	-0.017	-0.347	0.000
165	A	167	GLU	-1	-0.775	-0.884	5.318	-2.026	-2.026	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.029	-0.032	6.652	1.568	1.568	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.022	-0.015	8.596	0.809	0.809	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.023	-0.001	9.874	0.701	0.701	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.030	-0.034	10.645	0.370	0.370	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.004	-0.002	12.767	0.321	0.321	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.029	-0.043	12.751	0.213	0.213	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.037	-0.014	15.171	0.114	0.114	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.012	0.033	17.105	0.185	0.185	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.005	-0.006	19.181	0.065	0.065	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.036	-0.016	20.837	0.023	0.023	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.032	-0.001	18.161	0.009	0.009	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.806	-0.886	22.310	-0.605	-0.605	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.050	-0.041	25.076	0.049	0.049	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.069	0.002	20.125	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.810	0.883	21.549	0.384	0.384	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.834	0.923	12.894	0.827	0.827	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.002	0.015	19.633	0.014	0.014	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.011	0.005	14.617	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.018	-0.016	18.811	0.020	0.020	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.009	-0.004	16.552	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.048	0.026	19.267	0.010	0.010	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.024	-0.003	20.942	0.029	0.029	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.971	0.977	22.625	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.026	-0.018	25.044	0.006	0.006	0.000	0.000	0.000	0.000
190	A	192	CYS	0	0.015	-0.001	22.298	0.007	0.007	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.061	0.058	25.587	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	194	GLN	0	0.006	0.002	23.417	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.023	-0.010	21.175	0.019	0.019	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.011	0.007	21.076	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.003	0.006	17.674	0.016	0.016	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.009	-0.009	20.190	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.002	0.010	14.769	0.011	0.011	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.890	0.923	18.931	0.553	0.553	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.043	0.038	18.793	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.059	0.012	14.010	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.917	-0.962	13.897	-0.800	-0.800	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.047	-0.019	14.474	0.043	0.043	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.007	0.006	14.625	0.054	0.054	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.012	0.015	9.102	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.022	-0.017	8.993	0.292	0.292	0.000	0.000	0.000	0.000
206	A	208	MET	0	0.007	0.033	2.750	-2.100	-3.696	7.623	-1.666	-4.361	0.006
207	A	209	GLY	0	-0.058	-0.039	5.124	0.331	0.331	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.054	-0.029	5.881	0.287	0.287	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.058	0.037	6.437	-0.198	-0.198	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.006	0.029	9.586	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.009	-0.056	13.309	0.021	0.021	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.833	-0.935	15.351	-0.236	-0.236	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.057	-0.037	14.142	0.042	0.042	0.000	0.000	0.000	0.000
214	A	216	PHE	0	-0.012	-0.005	12.838	0.039	0.039	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.855	0.945	15.014	0.473	0.473	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.866	0.943	18.568	0.214	0.214	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.019	0.013	17.276	0.029	0.029	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.048	-0.019	11.683	0.026	0.026	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.008	0.007	14.479	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.001	0.001	10.989	0.017	0.017	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.023	0.005	11.975	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.044	-0.019	14.797	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.080	0.024	16.913	0.041	0.041	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.064	-0.036	18.318	0.021	0.021	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.017	0.017	19.306	0.006	0.006	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.913	0.956	19.936	-0.139	-0.139	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.023	0.019	16.890	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.023	-0.007	17.255	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.005	0.000	16.945	0.026	0.026	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.907	0.965	11.125	0.250	0.250	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.058	0.032	15.970	0.003	0.003	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.029	0.000	17.074	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.023	-0.022	18.639	0.029	0.029	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.016	0.004	21.456	0.010	0.010	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.002	-0.001	17.802	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.756	-0.834	21.412	-0.358	-0.358	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.001	-0.017	18.955	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.052	0.037	21.263	0.028	0.028	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.021	0.008	15.435	0.004	0.004	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.027	0.007	14.607	0.019	0.019	0.000	0.000	0.000	0.000
241	A	243	MET	0	0.001	0.021	8.256	0.085	0.085	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.050	0.028	9.507	0.063	0.063	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.031	-0.006	4.257	0.022	0.141	-0.001	-0.007	-0.111	0.000
244	A	246	ALA	0	0.012	-0.009	3.570	0.418	0.860	0.012	-0.089	-0.365	0.000
245	A	247	PRO	0	0.024	0.019	2.422	-5.604	-2.535	3.703	-1.974	-4.798	0.012
246	A	247	PRO	0	0.004	0.022	3.230	-0.694	-0.914	0.082	1.031	-0.894	0.002
247	A	249	ALA	0	0.011	0.008	5.944	0.917	0.917	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.030	-0.021	9.127	-0.462	-0.462	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.003	-0.002	10.975	0.020	0.020	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.885	-0.943	13.074	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.017	0.003	13.141	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.843	0.899	16.772	0.148	0.148	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.009	-0.002	20.292	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.015	0.013	22.574	0.028	0.028	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.086	-0.051	19.256	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.043	-0.023	15.773	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.025	-0.009	17.290	0.074	0.074	0.000	0.000	0.000	0.000
258	A	260	CYS	0	-0.023	-0.005	15.793	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.016	0.009	12.112	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.005	0.004	7.936	0.032	0.032	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.781	-0.855	9.717	-0.199	-0.199	0.000	0.000	0.000	0.000
262	A	264	TYR	0	0.002	-0.002	2.666	-4.841	-1.953	2.701	-1.161	-4.429	-0.009
263	A	265	THR	0	-0.016	-0.020	7.168	0.538	0.538	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.024	0.012	7.205	-0.327	-0.327	0.000	0.000	0.000	0.000
265	A	267	ASN	0	-0.006	-0.003	6.781	0.359	0.359	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.067	0.033	2.610	-4.350	-0.306	2.521	-1.758	-4.808	0.007
267	A	269	GLN	0	0.021	0.014	1.965	-9.179	-13.332	12.498	-3.765	-4.580	0.033
268	A	270	CYS	0	-0.081	-0.060	3.423	-4.787	-5.979	0.008	1.998	-0.814	0.000
269	A	271	GLY	0	0.018	0.019	3.842	-0.494	-0.361	0.000	-0.016	-0.116	0.000
270	A	272	HIS	0	-0.066	-0.053	5.368	-1.240	-1.176	-0.001	0.000	-0.063	0.000
271	A	273	TYR	0	-0.003	-0.037	1.836	-8.745	-14.359	14.886	-5.179	-4.093	0.029
272	A	274	LYS	1	0.841	0.921	7.998	0.258	0.258	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.021	0.006	10.873	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.004	0.003	13.341	0.179	0.179	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.008	-0.024	16.153	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.032	0.016	18.855	0.110	0.110	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.900	0.949	21.424	0.538	0.538	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.793	-0.880	25.038	-0.338	-0.338	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.020	-0.010	25.549	0.046	0.046	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.046	0.008	19.429	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.060	-0.064	21.193	0.063	0.063	0.000	0.000	0.000	0.000
282	A	284	CYS	0	-0.021	-0.004	16.329	-0.111	-0.111	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.006	0.013	16.579	0.074	0.074	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.776	-0.862	13.742	-0.698	-0.698	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.068	0.041	14.561	0.098	0.098	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.027	-0.011	15.806	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.037	0.002	17.608	0.056	0.056	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.009	0.006	18.951	-0.067	-0.067	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.014	0.004	20.013	0.060	0.060	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.979	0.983	21.862	0.153	0.153	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.063	-0.045	22.226	0.029	0.029	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.002	-0.020	24.298	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.814	-0.887	21.421	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	296	TYR	0	0.001	-0.003	14.963	0.005	0.005	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.940	0.979	16.305	-0.291	-0.291	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.039	0.020	14.333	0.043	0.043	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.027	-0.007	9.818	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.024	0.020	9.083	-0.192	-0.192	0.000	0.000	0.000	0.000
299	A	301	THR	0	0.026	-0.017	4.956	0.853	0.853	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.727	-0.815	5.178	-6.781	-6.652	-0.001	-0.004	-0.124	0.000
301	A	303	VAL	0	-0.004	-0.001	7.877	0.364	0.364	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.029	0.009	10.992	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.009	-0.036	12.731	0.200	0.200	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.987	0.990	17.084	0.504	0.504	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.806	-0.871	19.901	-0.476	-0.476	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.049	-0.032	21.850	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.010	-0.036	24.964	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	310	TYR	0	0.019	0.017	21.405	0.019	0.019	0.000	0.000	0.000	0.000
309	A	311	THR	0	0.007	-0.013	24.329	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.006	0.015	23.269	0.013	0.013	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.027	-0.020	25.111	0.007	0.007	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.066	-0.030	22.465	0.019	0.019	0.000	0.000	0.000	0.000
313	A	315	LYS	0	0.055	0.037	26.592	0.000	0.000	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.057	-0.036	20.657	0.030	0.030	0.000	0.000	0.000	0.000
315	A	621	HOH	0	-0.011	-0.012	9.801	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	623	HOH	0	-0.032	-0.028	30.446	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	630	HOH	0	0.007	0.009	11.621	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	633	HOH	0	-0.030	-0.027	15.573	0.028	0.028	0.000	0.000	0.000	0.000
319	A	639	HOH	0	0.010	-0.012	3.733	-1.668	-1.513	0.001	-0.050	-0.107	0.000
320	A	640	HOH	0	-0.043	-0.034	32.438	0.003	0.003	0.000	0.000	0.000	0.000
321	A	641	HOH	0	-0.014	-0.010	38.290	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	643	HOH	0	-0.059	-0.044	36.911	0.005	0.005	0.000	0.000	0.000	0.000
323	A	644	HOH	0	-0.011	-0.013	6.193	0.063	0.063	0.000	0.000	0.000	0.000
324	A	646	HOH	0	-0.005	-0.010	24.451	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	647	HOH	0	-0.012	-0.020	28.636	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	650	HOH	0	-0.045	-0.045	18.488	0.013	0.013	0.000	0.000	0.000	0.000
327	A	651	HOH	0	-0.043	-0.037	2.253	-10.563	-7.954	3.575	-2.684	-3.502	-0.032
328	A	653	HOH	0	-0.016	-0.036	31.453	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	657	HOH	0	0.006	-0.026	34.211	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	658	HOH	0	-0.036	-0.037	11.799	0.013	0.013	0.000	0.000	0.000	0.000
331	A	661	HOH	0	0.015	-0.001	7.525	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	662	HOH	0	-0.050	-0.043	30.503	0.010	0.010	0.000	0.000	0.000	0.000
333	A	663	HOH	0	-0.017	-0.031	11.405	0.080	0.080	0.000	0.000	0.000	0.000
334	A	665	HOH	0	-0.001	-0.001	43.719	0.001	0.001	0.000	0.000	0.000	0.000
335	A	669	HOH	0	-0.012	-0.013	24.265	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	671	HOH	0	0.030	0.014	5.808	0.177	0.177	0.000	0.000	0.000	0.000
337	A	680	HOH	0	-0.022	-0.020	18.143	0.018	0.018	0.000	0.000	0.000	0.000
338	A	682	HOH	0	-0.007	-0.013	23.116	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	683	HOH	0	-0.004	0.004	22.593	0.017	0.017	0.000	0.000	0.000	0.000
340	A	688	HOH	0	0.020	0.022	7.586	-0.137	-0.137	0.000	0.000	0.000	0.000
341	A	689	HOH	0	0.005	-0.002	18.034	-0.046	-0.046	0.000	0.000	0.000	0.000
342	A	691	HOH	0	-0.013	-0.006	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	693	HOH	0	0.011	0.012	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	699	HOH	0	-0.003	-0.018	21.474	-0.023	-0.023	0.000	0.000	0.000	0.000
345	A	700	HOH	0	-0.042	-0.042	22.704	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	703	HOH	0	0.007	-0.002	41.915	0.007	0.007	0.000	0.000	0.000	0.000
347	A	707	HOH	0	-0.022	-0.022	13.153	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	710	HOH	0	-0.015	-0.027	33.616	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	711	HOH	0	-0.022	-0.017	34.741	0.008	0.008	0.000	0.000	0.000	0.000
350	A	717	HOH	0	-0.047	-0.036	25.105	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	718	HOH	0	-0.028	-0.033	17.096	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	719	HOH	0	-0.072	-0.065	18.534	-0.024	-0.024	0.000	0.000	0.000	0.000
353	A	720	HOH	0	-0.003	0.001	14.907	0.031	0.031	0.000	0.000	0.000	0.000
354	A	726	HOH	0	-0.001	-0.008	7.489	0.087	0.087	0.000	0.000	0.000	0.000
355	A	727	HOH	0	-0.051	-0.043	4.009	-0.944	-0.719	0.003	-0.061	-0.168	0.000
356	A	728	HOH	0	0.003	-0.031	12.069	0.070	0.070	0.000	0.000	0.000	0.000
357	A	730	HOH	0	-0.025	-0.020	22.554	0.001	0.001	0.000	0.000	0.000	0.000
358	A	731	HOH	0	-0.017	-0.019	18.004	0.028	0.028	0.000	0.000	0.000	0.000
359	A	735	HOH	0	-0.023	-0.015	18.171	0.032	0.032	0.000	0.000	0.000	0.000
360	A	740	HOH	0	-0.014	-0.018	13.823	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	741	HOH	0	0.014	0.015	16.715	0.002	0.002	0.000	0.000	0.000	0.000
362	A	756	HOH	0	0.001	0.001	24.285	0.001	0.001	0.000	0.000	0.000	0.000
363	A	757	HOH	0	0.018	0.010	8.760	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	762	HOH	0	0.007	-0.003	9.428	-0.086	-0.086	0.000	0.000	0.000	0.000
365	A	764	HOH	0	-0.006	-0.017	16.921	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	765	HOH	0	-0.029	-0.022	26.122	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	766	HOH	0	-0.004	-0.011	17.234	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	767	HOH	0	-0.026	-0.026	8.061	0.082	0.082	0.000	0.000	0.000	0.000
369	A	768	HOH	0	0.046	0.029	24.344	-0.020	-0.020	0.000	0.000	0.000	0.000
370	A	771	HOH	0	0.000	0.009	31.517	0.000	0.000	0.000	0.000	0.000	0.000
371	A	775	HOH	0	-0.019	-0.013	23.348	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	776	HOH	0	-0.006	-0.016	21.596	0.005	0.005	0.000	0.000	0.000	0.000
373	A	790	HOH	0	0.000	-0.012	12.991	0.029	0.029	0.000	0.000	0.000	0.000
374	A	798	HOH	0	-0.058	-0.048	33.381	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	812	HOH	0	0.028	0.020	20.028	-0.039	-0.039	0.000	0.000	0.000	0.000
376	A	817	HOH	0	0.005	-0.003	8.213	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	818	HOH	0	-0.028	-0.025	23.458	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #378(A:501:9EI)