FMO DATABASE

FMODB ID: 4NVVN

Calculation Name: 6WTT-A-Xray128

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 6WTT

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	373
LigandResidueName	K36
LigandFragmentNumber	303
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4587357.104451
FMO2-HF: Nuclear repulsion	4460231.054442
FMO2-HF: Total energy	-127126.050009
FMO2-MP2: Total energy	-127483.03863

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 1-144,146-302 : frag 303)

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.
-128.7558	-96.8944	75.3760	-34.9226	-72.3148	0.0589

Interactive mode: IFIE and PIEDA for fragment #303(A:401:K36 )

Summations of interaction energy for fragment #303(A:401:K36 )

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.
-130.634	-96.99	76.308	-36.053	-73.888	-0.069

Interaction energy analysis for fragmet #303(A:401:K36 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.107 / q_NPA : -0.109

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	1	SER	1	0.804	0.893	34.545	-0.424	-0.424	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.058	0.038	31.475	0.003	0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.048	0.015	25.808	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.926	0.952	23.695	-0.738	-0.738	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.968	18.467	-1.171	-1.171	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.049	-0.014	21.182	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.025	17.785	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.016	19.612	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.013	20.291	0.084	0.084	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.022	18.136	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.033	19.595	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.907	21.346	-0.549	-0.549	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.026	15.807	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.900	16.836	1.072	1.072	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.032	17.585	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.010	17.454	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.021	10.985	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	0.005	13.088	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.032	0.003	9.852	0.269	0.269	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.035	-0.028	9.310	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.004	-0.005	8.753	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.005	0.013	10.242	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.026	0.005	11.065	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.010	10.877	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.006	0.017	5.770	0.309	0.309	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.013	6.338	0.045	0.045	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.014	3.516	-0.756	-0.257	0.007	-0.102	-0.403	0.000
28	A	28	ASN	0	-0.034	-0.020	5.428	-0.932	-0.932	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.036	0.008	8.135	-0.444	-0.444	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.016	11.114	0.220	0.220	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.048	-0.027	14.282	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.007	17.533	0.071	0.071	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.880	20.482	0.147	0.147	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.900	-0.961	22.512	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.000	18.104	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.023	0.013	13.716	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.006	0.009	13.809	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.042	0.019	8.859	0.317	0.317	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.022	0.014	5.415	0.036	0.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.911	6.770	1.921	1.921	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.006	-0.026	2.393	-8.523	-4.306	4.491	-2.761	-5.947	-0.024
42	A	42	VAL	0	-0.013	-0.004	4.518	-0.268	-0.104	-0.001	-0.011	-0.151	0.000
43	A	43	ILE	0	-0.021	-0.021	7.307	0.593	0.593	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.041	0.000	3.213	0.078	0.390	0.041	-0.068	-0.285	0.000
45	A	45	THR	0	0.005	0.006	6.435	0.213	0.213	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.038	-0.043	7.520	-0.351	-0.351	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.835	-0.917	7.249	-2.275	-2.275	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.976	-0.973	8.300	-2.257	-2.257	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.032	0.010	2.570	-1.077	-1.008	2.954	-0.423	-2.600	-0.001
50	A	50	LEU	0	-0.026	-0.002	4.199	-1.096	-0.854	0.000	-0.033	-0.209	0.000
51	A	51	ASN	0	-0.052	-0.062	6.776	0.079	0.079	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.073	0.062	4.217	0.228	0.318	-0.001	-0.009	-0.080	0.000
53	A	53	ASN	0	-0.002	0.005	7.470	0.119	0.119	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.065	-0.016	3.543	-0.250	0.059	0.003	-0.048	-0.263	0.000
55	A	55	GLU	-1	-0.839	-0.917	10.156	-0.851	-0.851	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.922	-0.951	13.739	-1.039	-1.039	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.000	-0.015	8.560	0.105	0.105	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.001	12.579	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.037	-0.017	13.826	0.112	0.112	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.917	14.704	1.125	1.125	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.844	0.953	10.966	1.461	1.461	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	-0.007	16.743	0.067	0.067	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.020	0.001	18.287	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.025	0.007	19.227	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.002	15.692	0.049	0.049	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.004	12.226	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	-0.001	14.284	0.083	0.083	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.004	13.523	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.002	14.305	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.016	14.920	0.099	0.099	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.016	16.978	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.022	18.276	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	-0.008	20.001	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.025	0.004	18.045	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.024	17.957	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.958	19.921	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.045	0.040	17.338	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.037	20.655	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	-0.009	21.497	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.867	0.946	16.318	0.616	0.616	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.002	16.950	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.015	11.682	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.021	-0.013	13.579	0.111	0.111	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.018	12.033	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.060	-0.029	6.869	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.010	7.808	-0.461	-0.461	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.012	10.395	0.060	0.060	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.877	0.935	12.195	0.370	0.370	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.032	-0.020	13.696	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.958	17.399	0.130	0.130	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.026	19.130	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.827	-0.908	22.034	0.023	0.023	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.066	-0.025	23.869	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.006	23.444	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.011	20.295	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	0.006	23.361	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.949	22.217	-0.487	-0.487	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.006	23.079	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.008	22.406	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.953	0.959	24.863	-0.354	-0.354	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.032	-0.019	22.070	0.066	0.066	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.895	0.930	23.408	-0.440	-0.440	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	-0.006	19.094	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.011	19.707	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.778	0.864	14.184	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.011	15.880	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.008	-0.016	19.247	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.028	0.010	18.305	0.093	0.093	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	-0.007	19.015	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.019	0.021	20.039	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.040	17.578	0.126	0.126	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	0.009	11.594	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.014	15.687	0.074	0.074	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.006	9.128	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.005	12.535	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.067	0.049	8.955	0.212	0.212	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.059	-0.020	8.721	-0.955	-0.955	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.005	5.599	1.565	1.565	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.020	-0.018	7.649	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.062	0.038	9.353	-0.286	-0.286	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.077	-0.014	11.348	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.034	12.308	0.289	0.289	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.004	11.697	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.001	13.313	-0.227	-0.227	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.014	13.398	0.242	0.242	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.014	0.002	7.836	-0.161	-0.161	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.027	14.370	0.182	0.182	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.006	0.004	11.542	0.317	0.317	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.025	14.191	-0.207	-0.207	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.027	12.950	0.267	0.267	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.702	0.822	13.930	-1.344	-1.344	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.010	16.086	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.074	-0.012	11.834	0.081	0.081	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.023	-0.025	11.729	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.022	0.017	8.647	0.086	0.086	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.008	8.170	-0.422	-0.422	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.946	9.048	-0.795	-0.795	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.023	7.940	-0.520	-0.520	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.009	6.528	-0.516	-0.516	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	0.010	2.700	-2.920	-1.400	0.993	-0.824	-1.688	0.009
141	A	141	LEU	0	0.034	0.036	2.524	-8.164	-5.721	1.228	-1.257	-2.414	-0.007
142	A	142	ASN	0	0.027	-0.011	2.488	0.093	4.431	1.131	-1.639	-3.829	-0.007
143	A	143	GLY	0	0.029	0.018	2.467	-2.495	-1.633	0.584	-0.194	-1.251	0.007
144	A	144	SER	0	0.007	0.000	2.784	-0.488	1.204	0.238	-0.611	-1.319	0.000
146	A	146	GLY	0	0.054	0.010	3.721	-2.414	-0.467	-0.013	-0.990	-0.944	-0.001
147	A	147	SER	0	-0.070	-0.043	6.767	-0.524	-0.524	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	-0.005	8.806	-0.134	-0.134	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.039	-0.025	11.701	0.336	0.336	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.036	13.660	-0.292	-0.292	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.016	17.473	0.099	0.099	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.021	20.835	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.878	-0.933	24.046	0.438	0.438	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.026	0.013	27.644	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.929	-0.954	28.626	0.450	0.450	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.031	0.003	25.506	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.003	20.195	0.029	0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.002	21.593	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.032	16.312	0.113	0.113	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.013	15.665	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.002	6.610	-0.793	-0.793	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.033	8.655	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.001	0.000	1.749	-19.131	-23.584	12.143	-4.032	-3.657	0.042
164	A	164	HIS	0	0.004	0.002	3.492	-3.555	-2.480	0.011	-0.401	-0.684	-0.001
165	A	165	MET	0	0.017	0.003	1.929	-28.396	-23.547	13.645	-6.941	-11.553	-0.031
166	A	166	GLU	-1	-0.830	-0.892	1.815	-16.167	-16.811	14.949	-5.011	-9.295	0.004
167	A	167	LEU	0	0.000	0.004	2.321	-4.497	-1.366	1.727	-1.607	-3.250	-0.011
168	A	168	PRO	0	0.018	-0.012	2.305	-1.149	-0.104	1.491	-0.667	-1.868	0.007
169	A	169	THR	0	-0.034	-0.005	5.466	-0.343	-0.343	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.023	6.533	-0.260	-0.260	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.011	7.023	0.215	0.215	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.016	-0.023	3.144	-0.091	1.284	0.111	-0.491	-0.995	0.004
173	A	173	ALA	0	0.050	0.016	6.004	-2.138	-2.138	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	-0.008	6.483	0.618	0.618	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.002	8.043	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.681	-0.810	10.593	0.428	0.428	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	-0.007	13.032	-0.132	-0.132	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.805	-0.838	15.102	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.017	11.106	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.008	10.558	-0.360	-0.360	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.027	0.006	4.464	-0.001	0.118	-0.001	-0.008	-0.110	0.000
182	A	182	TYR	0	-0.056	-0.006	10.557	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.002	11.324	0.111	0.111	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.027	9.575	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.006	6.053	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.016	6.365	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.794	2.283	-3.402	-3.296	1.717	-0.499	-1.324	0.002
188	A	188	ARG	1	0.931	0.975	2.452	1.648	1.593	1.414	0.691	-2.050	-0.010
189	A	189	GLN	0	0.030	0.011	1.894	-16.792	-15.723	12.706	-4.491	-9.283	-0.032
190	A	190	THR	0	-0.013	0.006	2.965	-0.774	0.258	1.575	-0.159	-2.448	-0.008
191	A	191	ALA	0	-0.009	-0.007	2.459	0.008	1.379	1.118	-0.915	-1.574	0.001
192	A	192	GLN	0	0.015	0.003	2.159	-1.037	0.540	1.024	-0.558	-2.043	0.005
193	A	193	ALA	0	-0.014	-0.010	3.249	-2.255	-0.690	0.093	-0.862	-0.796	-0.007
194	A	194	ALA	0	0.024	0.017	5.773	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.010	8.064	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	0.003	11.465	0.161	0.161	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.753	-0.885	14.333	1.028	1.028	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.013	0.000	15.897	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.003	19.493	0.105	0.105	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.004	19.202	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.038	23.597	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.000	26.135	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.022	-0.009	21.673	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.020	25.443	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	27.095	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	27.361	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	0.005	26.150	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.004	28.320	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.013	-0.023	31.613	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.022	29.506	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.029	-0.014	31.483	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.021	0.023	32.916	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.013	0.014	33.739	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.054	32.276	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.019	-0.001	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.833	-0.894	33.126	0.385	0.385	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.897	0.925	35.907	-0.293	-0.293	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	0.003	33.401	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.013	34.492	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.010	37.710	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.039	-0.026	39.874	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.959	42.572	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.018	0.010	42.551	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	0.027	43.539	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.017	-0.035	38.576	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.027	-0.016	40.012	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.043	0.027	34.576	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.010	35.790	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.798	-0.844	36.187	0.182	0.182	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.012	31.120	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.047	0.012	31.774	0.032	0.032	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.005	31.289	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	0.010	32.258	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.005	28.810	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.040	0.016	27.187	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.967	26.814	-0.204	-0.204	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.000	-0.010	27.084	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.055	-0.023	19.577	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.002	22.963	0.063	0.063	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.820	-0.877	22.244	0.472	0.472	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	0.016	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.026	0.006	28.318	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.010	-0.002	29.365	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.035	-0.042	32.161	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.765	-0.865	31.142	0.311	0.311	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.017	26.659	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.027	31.816	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.816	-0.902	35.189	0.238	0.238	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.013	28.797	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.012	30.547	0.023	0.023	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.019	33.749	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.018	33.788	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.016	30.829	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.018	35.543	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	-0.010	38.485	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.017	36.252	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.041	37.138	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.013	40.254	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.003	39.176	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.053	39.663	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.031	0.012	35.437	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.024	37.463	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.866	-0.927	39.702	0.214	0.214	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.002	0.010	34.565	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.073	-0.028	35.409	0.016	0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.056	0.036	36.241	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.021	0.018	37.009	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.029	-0.013	30.308	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.911	33.789	-0.189	-0.189	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.802	-0.893	35.248	0.220	0.220	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.003	32.366	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.003	29.012	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.071	-0.024	32.202	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.012	0.002	35.004	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.032	32.631	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.025	28.848	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.014	-0.007	33.431	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.007	32.595	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.895	0.965	33.472	-0.306	-0.306	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	-0.002	28.842	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.002	29.471	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.009	28.450	0.035	0.035	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.032	-0.014	27.506	0.042	0.042	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.020	23.440	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.001	25.477	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.012	-0.005	21.160	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.008	25.783	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.868	21.396	0.945	0.945	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.810	20.400	0.842	0.842	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.879	15.884	1.638	1.638	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.020	20.038	0.084	0.084	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	-0.007	22.126	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.000	24.675	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.029	0.021	25.034	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.747	-0.815	22.550	0.893	0.893	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.000	25.601	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.007	-0.002	28.646	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.891	0.955	22.929	-0.793	-0.793	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	0.003	24.835	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.090	-0.046	29.102	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.101	-0.062	32.279	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	302	GLY	-1	-0.915	-0.925	31.702	0.465	0.465	0.000	0.000	0.000	0.000
304	A	501	HOH	0	-0.035	-0.031	20.023	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.054	-0.038	15.580	-0.081	-0.081	0.000	0.000	0.000	0.000
306	A	503	HOH	0	0.004	-0.001	7.052	0.257	0.257	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.046	-0.039	16.909	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	506	HOH	0	-0.027	-0.023	32.074	0.009	0.009	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.037	-0.026	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	509	HOH	0	-0.031	-0.025	39.479	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	512	HOH	0	-0.035	-0.023	41.629	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	514	HOH	0	-0.002	-0.022	6.564	0.025	0.025	0.000	0.000	0.000	0.000
313	A	518	HOH	0	-0.022	-0.031	29.548	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	520	HOH	0	-0.011	-0.023	11.749	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	521	HOH	0	-0.009	-0.010	12.510	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	522	HOH	0	0.020	0.018	40.484	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	523	HOH	0	-0.049	-0.031	10.367	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	524	HOH	0	-0.010	-0.013	25.339	0.000	0.000	0.000	0.000	0.000	0.000
319	A	528	HOH	0	0.029	0.015	45.656	0.001	0.001	0.000	0.000	0.000	0.000
320	A	529	HOH	0	-0.037	-0.040	13.508	0.136	0.136	0.000	0.000	0.000	0.000
321	A	530	HOH	0	0.007	-0.004	12.090	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	532	HOH	0	-0.018	-0.045	24.133	0.030	0.030	0.000	0.000	0.000	0.000
323	A	533	HOH	0	0.019	0.010	16.080	0.000	0.000	0.000	0.000	0.000	0.000
324	A	534	HOH	0	-0.045	-0.025	29.308	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	535	HOH	0	-0.032	-0.024	47.506	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	537	HOH	0	-0.033	-0.027	39.247	0.003	0.003	0.000	0.000	0.000	0.000
327	A	538	HOH	0	-0.037	-0.024	23.921	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	540	HOH	0	-0.011	-0.013	20.990	-0.039	-0.039	0.000	0.000	0.000	0.000
329	A	541	HOH	0	-0.037	-0.027	12.827	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	542	HOH	0	-0.037	-0.020	23.797	0.015	0.015	0.000	0.000	0.000	0.000
331	A	543	HOH	0	-0.020	-0.026	10.342	0.177	0.177	0.000	0.000	0.000	0.000
332	A	544	HOH	0	-0.004	-0.008	7.680	0.006	0.006	0.000	0.000	0.000	0.000
333	A	545	HOH	0	-0.004	-0.021	18.880	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	546	HOH	0	-0.023	-0.020	24.123	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	547	HOH	0	-0.020	-0.016	21.512	0.010	0.010	0.000	0.000	0.000	0.000
336	A	548	HOH	0	0.006	-0.007	22.122	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	550	HOH	0	-0.060	-0.041	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	551	HOH	0	-0.002	-0.010	27.611	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	552	HOH	0	-0.004	-0.018	36.835	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	553	HOH	0	0.053	0.035	2.360	0.346	0.852	0.373	-0.315	-0.563	-0.001
341	A	554	HOH	0	-0.025	-0.016	17.781	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	555	HOH	0	0.058	0.034	40.752	0.000	0.000	0.000	0.000	0.000	0.000
343	A	556	HOH	0	0.016	0.008	16.462	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	557	HOH	0	-0.020	-0.026	4.433	-0.522	-0.462	0.000	-0.013	-0.046	0.000
345	A	558	HOH	0	-0.033	-0.025	24.355	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	562	HOH	0	0.029	0.014	40.932	0.001	0.001	0.000	0.000	0.000	0.000
347	A	564	HOH	0	-0.046	-0.030	29.925	0.004	0.004	0.000	0.000	0.000	0.000
348	A	565	HOH	0	-0.010	-0.012	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	566	HOH	0	0.008	0.003	40.079	0.001	0.001	0.000	0.000	0.000	0.000
350	A	567	HOH	0	0.035	0.024	18.402	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	568	HOH	0	-0.015	-0.013	38.738	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	569	HOH	0	-0.025	-0.021	35.274	0.007	0.007	0.000	0.000	0.000	0.000
353	A	570	HOH	0	0.016	0.003	23.045	0.009	0.009	0.000	0.000	0.000	0.000
354	A	572	HOH	0	0.035	0.007	6.351	-0.072	-0.072	0.000	0.000	0.000	0.000
355	A	577	HOH	0	-0.002	-0.009	22.594	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	582	HOH	0	-0.016	-0.007	28.510	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	584	HOH	0	0.030	0.003	9.757	0.046	0.046	0.000	0.000	0.000	0.000
358	A	585	HOH	0	0.041	0.017	26.241	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	587	HOH	0	-0.002	-0.014	17.925	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	588	HOH	0	0.008	0.001	22.673	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	590	HOH	0	-0.057	-0.047	14.559	-0.050	-0.050	0.000	0.000	0.000	0.000
362	A	593	HOH	0	0.017	0.005	41.853	0.002	0.002	0.000	0.000	0.000	0.000
363	A	594	HOH	0	-0.017	-0.001	26.064	0.020	0.020	0.000	0.000	0.000	0.000
364	A	597	HOH	0	-0.060	-0.054	17.750	0.031	0.031	0.000	0.000	0.000	0.000
365	A	604	HOH	0	-0.007	-0.004	7.269	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	608	HOH	0	-0.058	-0.034	31.017	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	609	HOH	0	-0.048	-0.031	43.362	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	619	HOH	0	-0.022	-0.020	40.246	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	620	HOH	0	-0.048	-0.037	28.280	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	623	HOH	0	-0.021	-0.021	2.725	-1.792	-0.641	0.559	-0.801	-0.909	-0.009
371	A	626	HOH	0	-0.039	-0.025	4.603	0.048	0.083	-0.001	-0.003	-0.032	0.000
372	A	627	HOH	0	0.000	0.000	4.621	0.000	0.026	-0.001	0.000	-0.025	0.000
373	A	628	HOH	0	0.000	0.000	29.936	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #303(A:401:K36 )