FMO DATABASE

FMODB ID: VRVK1

Calculation Name: 7AWS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{n},~{n}-bis(oxidanyl)imidazol-2-amine

ligand 3-letter code: S8E

PDB ID: 7AWS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-01-04

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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	382
LigandCharge	S8E=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4693158.75935
FMO2-HF: Nuclear repulsion	4561932.054405
FMO2-HF: Total energy	-131226.704945
FMO2-MP2: Total energy	-131587.409345

3D Structure

Snapshot

Ligand structure

S8E

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.
-60.397	-44.514	54.653	-21.308	-49.223	0.051

Interactive mode: IFIE and PIEDA for fragment #382(A:401:S8E)

Summations of interaction energy for fragment #382(A:401:S8E)

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.
-60.397	-44.514	54.653	-21.308	-49.223	-0.051

Interaction energy analysis for fragmet #382(A:401:S8E)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.017

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	0	-0.022	-0.005	35.324	0.003	0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.033	-0.013	32.559	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	-0.001	26.975	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.929	0.952	24.314	0.332	0.332	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.956	19.652	0.480	0.480	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.000	21.705	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.021	18.200	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.005	19.806	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.002	20.285	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.003	17.493	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.030	18.921	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.842	0.907	20.958	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.031	15.053	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.898	16.475	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.016	17.514	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.024	17.216	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.023	10.770	0.075	0.075	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.006	13.570	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.018	11.747	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.014	10.970	0.047	0.047	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.015	10.502	0.100	0.100	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.013	11.005	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.003	11.122	0.197	0.197	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.027	9.571	-0.248	-0.248	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.018	5.740	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	-0.012	7.646	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.019	5.070	0.054	0.054	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.037	6.195	0.328	0.328	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.005	8.897	0.234	0.234	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.008	11.588	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.000	-0.008	14.172	0.085	0.085	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.011	17.738	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.730	-0.826	20.485	0.337	0.337	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.841	-0.884	23.020	0.382	0.382	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.004	18.789	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.004	14.607	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.038	-0.024	14.183	0.164	0.164	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.006	10.090	-0.263	-0.263	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.032	6.145	0.133	0.133	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.860	0.910	7.260	-4.491	-4.491	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.030	-0.021	3.526	-4.944	-1.843	0.569	-0.725	-2.945	-0.001
42	A	42	VAL	0	0.009	0.007	5.925	-0.410	-0.278	-0.001	-0.002	-0.129	0.000
43	A	43	ILE	0	-0.052	-0.034	7.473	-0.478	-0.478	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.022	6.018	-0.525	-0.525	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.026	-0.037	7.352	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.023	4.970	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.931	-0.954	6.903	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.807	-0.884	8.774	1.798	1.798	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.010	2.670	-1.481	-0.037	3.177	-0.990	-3.630	0.008
50	A	50	LEU	0	-0.016	0.010	5.366	0.992	1.013	-0.001	-0.003	-0.017	0.000
51	A	51	ASN	0	-0.057	-0.036	7.837	0.388	0.388	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.040	5.875	-0.455	-0.455	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.006	9.101	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.024	4.902	-0.635	-0.552	-0.001	-0.005	-0.077	0.000
55	A	55	GLU	-1	-0.810	-0.895	11.693	1.853	1.853	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.790	-0.898	15.360	0.962	0.962	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.037	-0.025	10.467	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.012	14.012	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.024	0.004	15.707	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.898	17.072	-1.100	-1.100	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.967	12.630	-1.619	-1.619	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	-0.008	17.871	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.004	19.178	0.108	0.108	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.046	19.955	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.006	16.696	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.018	12.999	0.092	0.092	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.008	15.707	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.024	15.233	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.001	0.005	16.164	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.030	16.566	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.017	17.982	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.033	-0.022	19.356	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	-0.003	21.896	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.013	19.039	0.049	0.049	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.014	19.371	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.968	21.706	-0.276	-0.276	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.003	0.007	18.994	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.035	22.358	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.010	22.730	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.005	17.111	0.077	0.077	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.030	0.000	18.036	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.008	12.254	0.243	0.243	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.022	14.259	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.022	12.589	0.088	0.088	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.021	7.297	0.280	0.280	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.007	8.511	0.556	0.556	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.017	11.119	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.948	13.537	-1.038	-1.038	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.021	14.609	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.822	0.914	18.634	-0.515	-0.515	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.037	0.011	20.416	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.860	-0.919	23.244	0.294	0.294	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.020	25.062	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.006	24.383	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	0.000	20.171	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.019	23.685	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.876	0.933	21.708	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.020	22.641	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.009	0.014	21.553	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.923	24.500	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.040	-0.044	21.028	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.968	22.289	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.008	18.318	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	0.000	19.582	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.856	0.922	14.066	-0.888	-0.888	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.019	16.306	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.034	0.008	19.262	0.074	0.074	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.007	19.398	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.007	19.913	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.021	20.635	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.035	18.434	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.009	12.068	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.027	16.049	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.011	9.384	0.073	0.073	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.012	12.188	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.028	8.844	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.004	8.209	0.255	0.255	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.023	0.004	5.689	-0.551	-0.551	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.004	8.915	0.213	0.213	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.014	10.347	0.093	0.093	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.016	12.156	0.062	0.062	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.019	12.229	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.018	11.353	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	-0.001	13.054	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.012	13.398	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.003	8.429	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	-0.003	14.918	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.003	12.440	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.013	15.053	0.108	0.108	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.026	13.237	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.805	14.987	0.491	0.491	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.017	17.330	0.089	0.089	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.007	15.484	0.068	0.068	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.019	13.992	0.080	0.080	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.006	10.970	0.069	0.069	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.009	8.882	0.148	0.148	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.933	10.362	0.401	0.401	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.009	8.791	0.195	0.195	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.015	8.438	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	-0.007	3.117	-0.018	0.434	0.036	-0.091	-0.397	0.000
141	A	141	LEU	0	0.079	0.050	3.874	-1.260	-0.236	0.087	-0.257	-0.854	-0.001
142	A	142	ASN	0	0.042	-0.003	2.343	-14.169	-9.471	4.087	-3.236	-5.548	-0.025
143	A	143	GLY	0	0.064	0.029	3.094	0.841	0.733	0.056	0.669	-0.617	0.001
144	A	144	SER	0	0.012	0.010	3.667	-0.734	-0.084	0.018	-0.185	-0.482	-0.001
145	A	145	CYS	0	-0.048	0.008	2.322	-3.182	-7.235	12.022	-2.836	-5.133	-0.005
146	A	146	GLY	0	0.055	0.028	3.036	1.540	1.117	0.131	0.626	-0.333	0.001
147	A	147	SER	0	-0.044	-0.015	5.887	0.334	0.334	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.008	7.881	0.091	0.091	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.027	10.835	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.037	13.325	0.147	0.147	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	-0.003	16.982	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.015	20.589	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.933	-0.955	23.482	0.021	0.021	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.040	0.008	26.982	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.812	-0.910	27.669	0.040	0.040	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.043	-0.004	24.875	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.018	-0.005	19.151	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.002	-0.001	21.153	0.058	0.058	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.012	15.489	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.022	15.412	0.041	0.041	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.024	0.012	6.940	0.306	0.306	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.042	8.290	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	0.011	2.032	1.542	1.851	1.905	-0.508	-1.705	-0.001
164	A	164	HIS	0	-0.017	-0.019	3.883	0.935	1.619	0.003	-0.129	-0.558	0.000
165	A	165	MET	0	-0.044	-0.009	2.133	-4.754	-0.069	6.799	-3.851	-7.633	-0.006
166	A	166	GLU	-1	-0.851	-0.924	2.867	-4.950	-2.463	0.521	-0.236	-2.771	-0.009
167	A	167	LEU	0	-0.006	0.004	3.441	-3.538	-2.611	0.021	-0.370	-0.577	-0.003
168	A	168	PRO	0	0.038	0.006	5.839	0.261	0.261	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.004	8.057	0.237	0.237	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.023	6.822	0.339	0.352	-0.001	-0.001	-0.012	0.000
171	A	171	VAL	0	-0.044	-0.002	7.906	0.161	0.161	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.039	4.936	-0.271	-0.271	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.016	6.797	0.609	0.609	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.001	6.603	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.005	8.013	0.232	0.232	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.828	10.550	0.651	0.651	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.012	13.088	0.224	0.224	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.890	-0.893	15.369	0.724	0.724	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.004	11.369	0.085	0.085	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.021	10.805	0.586	0.586	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.010	4.252	-0.407	-0.215	0.000	-0.020	-0.171	0.000
182	A	182	TYR	0	-0.046	-0.005	10.322	-0.278	-0.278	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.019	11.380	0.031	0.031	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.026	-0.010	12.439	0.221	0.221	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	0.001	7.290	0.030	0.030	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.021	6.368	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.774	2.599	4.719	6.956	1.244	-1.274	-2.208	0.012
188	A	188	ARG	1	0.915	0.948	3.374	-5.920	-5.321	0.294	0.549	-1.443	0.003
189	A	189	GLN	0	0.007	0.007	2.252	-13.166	-9.808	5.148	-2.342	-6.164	-0.008
190	A	190	THR	0	0.010	-0.010	3.953	-0.999	-0.686	0.010	-0.063	-0.259	0.000
191	A	191	ALA	0	-0.028	-0.005	6.729	-0.733	-0.733	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.002	4.932	-0.143	-0.065	-0.001	-0.005	-0.072	0.000
193	A	193	ALA	0	0.007	0.008	9.138	-0.468	-0.468	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.017	11.838	0.242	0.242	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.004	13.232	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.006	16.961	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.880	17.525	-0.500	-0.500	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.031	19.335	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.009	21.928	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.008	20.141	0.050	0.050	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.026	24.637	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.005	27.215	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.016	0.008	22.692	0.034	0.034	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.017	26.508	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.007	28.178	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.017	28.540	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.018	27.382	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.010	29.529	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.034	32.847	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.011	30.772	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	-0.001	32.620	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.038	-0.010	33.976	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.064	-0.033	35.032	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.037	33.613	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.002	0.015	36.423	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.837	-0.911	34.472	-0.210	-0.210	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.955	37.404	0.120	0.120	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.020	34.653	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.039	0.024	35.661	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.027	39.057	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.000	41.240	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.953	43.943	0.093	0.093	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.006	43.526	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.000	43.505	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.031	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.012	42.296	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.055	0.028	36.787	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.007	38.396	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.865	39.452	-0.084	-0.084	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.012	33.025	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	0.000	34.642	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.007	34.615	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.031	-0.016	35.058	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.003	31.453	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.013	30.632	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.968	30.322	0.157	0.157	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.024	29.949	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	0.000	25.109	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.020	25.899	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.873	24.662	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.006	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.008	30.858	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.002	32.021	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.028	34.658	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.921	33.090	0.048	0.048	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.005	28.595	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.001	0.001	32.897	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.907	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.014	30.458	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.013	31.667	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.019	34.859	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	-0.004	35.895	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.029	31.998	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.028	36.729	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.017	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.014	37.382	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.041	38.278	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.011	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.001	40.202	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.043	40.809	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.023	36.464	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.010	38.467	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.829	40.618	-0.075	-0.075	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.015	35.696	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.028	36.217	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.028	37.288	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.012	37.724	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.009	31.186	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.839	0.904	34.956	0.084	0.084	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.899	37.008	-0.136	-0.136	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.008	33.654	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.005	30.375	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.035	-0.010	33.660	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.070	-0.037	36.561	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.023	33.078	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.001	-0.005	29.933	0.014	0.014	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.091	-0.039	34.122	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.020	33.339	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.968	34.201	0.184	0.184	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	0.005	30.525	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.041	-0.012	31.108	0.021	0.021	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.012	29.678	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	0.003	28.852	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.013	25.240	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.005	26.819	0.027	0.027	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.014	22.180	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.021	26.900	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.861	22.601	-0.463	-0.463	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.824	21.443	-0.331	-0.331	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.873	16.959	-0.566	-0.566	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.004	21.173	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.018	-0.012	23.136	0.016	0.016	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.003	25.627	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.002	27.008	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.704	-0.789	23.222	-0.187	-0.187	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.013	26.580	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.018	29.492	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.946	24.530	0.116	0.116	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.031	25.840	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.039	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.043	-0.009	32.869	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	0.000	32.349	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.022	30.256	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.024	-0.014	30.011	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.888	-0.929	26.234	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.019	-0.021	24.534	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	506	HOH	0	0.003	-0.006	8.356	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.050	-0.050	17.042	0.024	0.024	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.021	-0.017	11.265	-0.058	-0.058	0.000	0.000	0.000	0.000
310	A	509	HOH	0	0.013	0.002	19.925	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.055	-0.051	21.362	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	514	HOH	0	-0.048	-0.054	26.602	0.002	0.002	0.000	0.000	0.000	0.000
313	A	515	HOH	0	-0.027	-0.023	21.179	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	516	HOH	0	-0.036	-0.032	37.737	0.001	0.001	0.000	0.000	0.000	0.000
315	A	519	HOH	0	0.000	-0.003	23.213	0.011	0.011	0.000	0.000	0.000	0.000
316	A	520	HOH	0	-0.041	-0.031	27.425	0.007	0.007	0.000	0.000	0.000	0.000
317	A	521	HOH	0	0.021	0.001	23.947	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	523	HOH	0	-0.025	-0.026	26.650	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	526	HOH	0	-0.016	-0.013	14.698	0.001	0.001	0.000	0.000	0.000	0.000
320	A	527	HOH	0	-0.007	-0.027	10.923	0.021	0.021	0.000	0.000	0.000	0.000
321	A	528	HOH	0	-0.039	-0.044	14.583	-0.062	-0.062	0.000	0.000	0.000	0.000
322	A	530	HOH	0	-0.009	-0.007	22.129	0.007	0.007	0.000	0.000	0.000	0.000
323	A	532	HOH	0	-0.013	-0.015	22.597	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	534	HOH	0	-0.050	-0.037	13.287	-0.073	-0.073	0.000	0.000	0.000	0.000
325	A	535	HOH	0	-0.010	-0.020	17.234	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	537	HOH	0	-0.011	-0.011	45.383	0.002	0.002	0.000	0.000	0.000	0.000
327	A	538	HOH	0	-0.055	-0.039	27.228	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	539	HOH	0	-0.012	-0.024	26.326	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	540	HOH	0	-0.006	-0.003	22.417	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	543	HOH	0	-0.007	-0.009	20.903	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	544	HOH	0	-0.035	-0.036	13.182	0.119	0.119	0.000	0.000	0.000	0.000
332	A	545	HOH	0	-0.030	-0.039	44.862	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	546	HOH	0	-0.041	-0.037	10.827	0.104	0.104	0.000	0.000	0.000	0.000
334	A	547	HOH	0	0.047	0.024	26.722	0.000	0.000	0.000	0.000	0.000	0.000
335	A	549	HOH	0	-0.029	-0.024	27.407	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	550	HOH	0	-0.032	-0.027	19.064	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	551	HOH	0	-0.022	-0.021	38.879	0.002	0.002	0.000	0.000	0.000	0.000
338	A	552	HOH	0	-0.005	-0.001	21.562	0.029	0.029	0.000	0.000	0.000	0.000
339	A	553	HOH	0	-0.021	-0.013	31.158	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	555	HOH	0	-0.065	-0.052	23.874	0.013	0.013	0.000	0.000	0.000	0.000
341	A	556	HOH	0	-0.035	-0.028	20.049	0.006	0.006	0.000	0.000	0.000	0.000
342	A	557	HOH	0	-0.013	-0.048	6.851	-0.224	-0.224	0.000	0.000	0.000	0.000
343	A	558	HOH	0	-0.043	-0.039	44.661	0.003	0.003	0.000	0.000	0.000	0.000
344	A	560	HOH	0	-0.011	-0.013	42.843	0.001	0.001	0.000	0.000	0.000	0.000
345	A	562	HOH	0	-0.010	-0.012	14.361	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	565	HOH	0	-0.002	-0.025	17.834	0.013	0.013	0.000	0.000	0.000	0.000
347	A	566	HOH	0	-0.012	-0.007	28.919	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	567	HOH	0	0.059	0.035	42.706	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	568	HOH	0	-0.015	-0.024	21.973	0.010	0.010	0.000	0.000	0.000	0.000
350	A	569	HOH	0	-0.008	-0.024	18.458	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	571	HOH	0	-0.042	-0.041	41.188	0.004	0.004	0.000	0.000	0.000	0.000
352	A	572	HOH	0	-0.022	-0.034	21.472	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	577	HOH	0	-0.026	-0.047	25.377	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	580	HOH	0	0.010	0.002	42.648	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	581	HOH	0	-0.004	-0.004	26.005	0.017	0.017	0.000	0.000	0.000	0.000
356	A	582	HOH	0	-0.018	-0.025	10.393	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	583	HOH	0	-0.025	-0.026	26.621	0.005	0.005	0.000	0.000	0.000	0.000
358	A	586	HOH	0	-0.028	-0.035	5.268	0.156	0.156	0.000	0.000	0.000	0.000
359	A	587	HOH	0	0.030	0.019	18.248	0.019	0.019	0.000	0.000	0.000	0.000
360	A	588	HOH	0	0.008	-0.001	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	590	HOH	0	-0.035	-0.030	17.665	0.000	0.000	0.000	0.000	0.000	0.000
362	A	591	HOH	0	-0.032	-0.028	38.466	0.003	0.003	0.000	0.000	0.000	0.000
363	A	592	HOH	0	-0.005	-0.014	8.503	-0.264	-0.264	0.000	0.000	0.000	0.000
364	A	595	HOH	0	-0.023	-0.028	26.733	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	596	HOH	0	0.008	-0.005	10.062	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	601	HOH	0	-0.010	-0.018	17.227	0.026	0.026	0.000	0.000	0.000	0.000
367	A	603	HOH	0	-0.011	-0.011	24.331	0.004	0.004	0.000	0.000	0.000	0.000
368	A	604	HOH	0	-0.005	-0.010	13.542	0.038	0.038	0.000	0.000	0.000	0.000
369	A	605	HOH	0	0.008	-0.003	41.514	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	607	HOH	0	0.045	0.003	1.716	-8.031	-15.051	18.530	-6.023	-5.488	-0.016
371	A	608	HOH	0	0.003	-0.009	27.408	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	609	HOH	0	0.022	0.010	28.584	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	614	HOH	0	-0.012	0.000	26.760	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	615	HOH	0	0.032	0.021	23.247	0.005	0.005	0.000	0.000	0.000	0.000
375	A	621	HOH	0	-0.036	-0.031	35.391	0.006	0.006	0.000	0.000	0.000	0.000
376	A	629	HOH	0	-0.022	-0.019	41.752	0.000	0.000	0.000	0.000	0.000	0.000
377	A	633	HOH	0	-0.025	-0.025	17.918	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	637	HOH	0	0.024	0.016	25.212	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	641	HOH	0	0.020	0.013	30.031	0.009	0.009	0.000	0.000	0.000	0.000
380	A	642	HOH	0	0.016	0.003	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	644	HOH	0	-0.046	-0.032	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #382(A:401:S8E)