FMO DATABASE

FMODB ID: M3R9Z

Calculation Name: 7AWR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: tegafur

ligand 3-letter code: S7W

PDB ID: 7AWR

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	383
LigandCharge	S7W=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4692109.905268
FMO2-HF: Nuclear repulsion	4563524.615911
FMO2-HF: Total energy	-128585.289357
FMO2-MP2: Total energy	-128946.297404

3D Structure

Snapshot

Ligand structure

S7W

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.
-36.517	-21.292	13.859	-8.977	-20.110	0.069

Interactive mode: IFIE and PIEDA for fragment #383(A:401:S7W)

Summations of interaction energy for fragment #383(A:401:S7W)

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.
-36.517	-21.292	13.859	-8.977	-20.11	-0.069

Interaction energy analysis for fragmet #383(A:401:S7W)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.019

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	-0.020	-0.025	32.273	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.046	-0.007	33.282	-0.013	-0.013	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	0.003	27.652	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.959	28.668	0.125	0.125	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.864	0.937	25.108	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.001	22.409	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.020	19.920	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.008	15.530	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.009	15.805	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.016	14.919	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.025	14.426	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.915	8.468	1.468	1.468	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.027	9.773	-0.434	-0.434	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.795	-0.868	11.645	-0.832	-0.832	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.054	-0.013	11.805	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.029	8.660	-0.533	-0.533	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.026	11.166	0.083	0.083	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.010	13.834	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.009	16.573	0.103	0.103	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.011	17.505	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.009	20.442	0.051	0.051	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.014	23.233	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.005	25.202	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.019	28.958	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.021	0.010	25.224	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	-0.009	24.069	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.089	-0.043	19.608	0.027	0.027	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.023	-0.013	18.312	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.002	15.640	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.004	9.083	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.010	9.817	0.127	0.127	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.001	5.045	-0.327	-0.327	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.749	-0.866	2.517	-21.564	-17.870	2.350	-2.581	-3.464	-0.037
34	A	34	ASP	-1	-0.858	-0.905	5.389	-0.346	-0.300	-0.001	-0.003	-0.043	0.000
35	A	35	VAL	0	0.010	0.009	7.838	0.712	0.712	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.008	9.377	-0.444	-0.444	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.019	5.867	1.068	1.068	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.006	12.188	-0.174	-0.174	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.022	15.655	0.126	0.126	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.826	0.891	18.007	-0.452	-0.452	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.053	19.506	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.049	0.024	20.174	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.040	21.949	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.021	24.609	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.005	-0.014	27.384	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.024	30.473	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.895	-0.939	32.252	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.903	29.583	0.076	0.076	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.020	0.011	25.623	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	0.012	29.998	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.056	31.619	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.044	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.019	27.550	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.047	-0.025	22.666	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.803	-0.884	21.930	0.355	0.355	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.922	24.628	0.158	0.158	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	26.279	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.044	-0.021	19.762	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.027	24.397	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.856	0.934	26.592	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.962	23.718	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.004	23.944	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.018	19.615	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.032	21.764	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.012	24.436	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.019	20.260	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.018	0.028	21.246	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.047	0.030	15.825	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.001	0.011	19.224	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.038	15.265	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.016	17.170	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.030	19.820	0.080	0.080	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	0.002	17.506	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	0.011	19.089	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.016	13.838	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.969	17.588	0.565	0.565	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.018	16.880	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.025	14.470	0.073	0.073	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.009	16.107	0.068	0.068	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	-0.001	15.812	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.009	0.025	13.617	0.111	0.111	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.020	15.118	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.024	9.176	0.085	0.085	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.018	13.499	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	-0.002	16.450	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.015	11.772	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.013	15.097	0.066	0.066	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.942	8.857	-1.651	-1.651	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.014	12.513	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.922	10.102	0.459	0.459	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.012	11.809	0.106	0.106	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.952	12.812	-0.859	-0.859	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	-0.017	11.961	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.002	6.796	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.019	0.016	7.276	0.552	0.552	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.016	6.696	-1.033	-1.033	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.931	8.151	1.595	1.595	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.017	2.781	0.107	0.720	0.200	-0.161	-0.652	-0.001
99	A	99	PRO	0	-0.023	0.004	4.626	-0.804	-0.452	-0.001	-0.037	-0.314	0.000
100	A	100	LYS	1	0.915	0.925	2.227	-4.130	-2.510	2.771	-2.007	-2.384	-0.006
101	A	101	TYR	0	-0.043	-0.045	2.248	-5.045	0.465	6.795	-2.311	-9.994	-0.013
102	A	102	LYS	1	0.949	0.964	2.467	-6.550	-3.563	1.745	-1.874	-2.858	-0.012
103	A	103	PHE	0	0.011	0.017	3.754	-1.345	-1.029	0.001	0.001	-0.319	0.000
104	A	104	VAL	0	-0.005	-0.011	5.693	0.241	0.261	-0.001	0.000	-0.020	0.000
105	A	105	ARG	1	0.832	0.903	9.049	-1.206	-1.206	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.023	12.402	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.010	15.015	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.007	18.595	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.004	21.655	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.013	-0.003	17.772	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.031	19.395	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.030	-0.008	15.411	0.042	0.042	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.026	16.375	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.009	16.299	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.008	15.533	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.036	18.369	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.007	18.520	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.000	21.190	0.071	0.071	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	-0.001	23.422	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.013	19.244	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.083	-0.030	18.942	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.024	17.663	0.068	0.068	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.015	20.416	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.000	22.225	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.012	18.667	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.008	0.007	21.377	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.008	19.679	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.010	20.303	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.019	20.921	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.026	17.843	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.814	21.089	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.051	0.018	23.980	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.011	26.097	0.030	0.030	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.016	20.471	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.010	22.718	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.011	19.752	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.926	23.538	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.007	24.100	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.013	24.622	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.005	20.314	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.073	0.052	25.769	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.034	0.017	26.489	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.030	0.017	25.616	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	-0.005	22.785	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.038	-0.003	20.910	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.010	16.856	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.023	15.953	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.013	12.070	0.112	0.112	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.024	13.959	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.036	11.318	0.066	0.066	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.008	11.603	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.015	10.681	-0.125	-0.125	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.891	-0.940	11.334	0.077	0.077	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.019	-0.007	11.087	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.810	-0.882	8.088	-1.097	-1.097	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.023	6.446	-0.481	-0.481	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	-0.005	6.661	0.413	0.413	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.002	6.701	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.013	6.186	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.019	8.575	0.456	0.456	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.024	0.019	11.358	0.098	0.098	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.037	12.590	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.018	15.072	0.104	0.104	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.001	0.002	16.309	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.014	0.017	21.029	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.851	-0.906	24.516	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.042	-0.014	26.944	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	-0.018	29.702	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.024	32.289	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.034	31.259	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.004	27.537	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.036	23.440	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.014	22.305	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.000	18.762	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	0.000	14.251	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.828	11.495	1.309	1.309	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.019	8.168	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.924	-0.931	8.400	3.065	3.065	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.002	10.503	-0.181	-0.181	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.031	-0.028	14.015	-0.276	-0.276	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.000	16.100	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.013	13.532	0.096	0.096	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.017	19.415	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	-0.006	22.611	0.042	0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.040	-0.003	23.522	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.013	23.475	0.047	0.047	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.714	-0.793	21.552	0.297	0.297	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.947	0.986	24.408	-0.236	-0.236	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.001	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	-0.020	30.430	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.006	0.009	32.491	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.014	27.119	0.038	0.038	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	0.010	31.428	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.013	29.413	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.002	30.036	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.005	31.860	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.880	29.362	0.142	0.142	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.039	30.292	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.002	29.978	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	0.000	25.149	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.025	28.845	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.007	26.289	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	-0.005	24.116	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.018	28.057	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.004	31.668	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.020	28.092	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.026	-0.019	30.073	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.007	31.402	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.034	32.126	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.016	30.718	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.004	32.683	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	-0.013	36.005	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.054	-0.023	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.033	32.892	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.008	0.006	37.049	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.906	38.842	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.962	0.953	40.015	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.021	42.588	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.012	38.310	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.015	40.343	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.010	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.967	46.524	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.002	46.454	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.013	43.459	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.019	-0.031	41.043	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.002	0.005	41.708	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.028	35.033	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.020	38.868	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.870	40.959	0.087	0.087	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.018	35.854	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	-0.004	35.597	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.002	38.778	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.012	41.354	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.004	35.961	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.010	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.916	0.974	38.866	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.015	39.075	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	0.000	35.645	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.010	33.648	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.900	28.488	0.235	0.235	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	-0.002	31.768	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.003	31.143	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	29.440	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.016	-0.017	31.694	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.919	26.478	0.299	0.299	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.007	26.336	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	-0.005	28.810	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.914	28.901	0.179	0.179	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.007	23.892	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.004	27.003	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.036	29.783	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.028	27.057	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.024	28.310	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.028	31.618	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.022	33.364	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.012	31.481	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.050	34.830	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.009	37.336	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	0.000	38.223	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.045	37.529	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.030	33.581	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.013	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.769	-0.833	39.321	0.062	0.062	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.019	35.777	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.032	36.727	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.032	0.027	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.017	40.494	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.022	-0.007	35.363	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.936	39.524	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.835	-0.908	41.981	0.052	0.052	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.005	39.678	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.006	37.877	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.060	-0.020	41.915	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.046	45.555	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.022	43.683	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.007	-0.008	39.367	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.029	44.488	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.046	0.030	46.566	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.862	0.962	45.013	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.005	40.469	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.007	36.649	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.019	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.005	35.569	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.034	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.005	-0.017	37.269	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.015	34.089	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.021	35.530	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.815	30.650	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.823	29.127	0.110	0.110	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.747	-0.832	24.741	0.090	0.090	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	0.001	24.677	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	0.006	20.893	0.014	0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.005	24.045	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.012	16.894	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.720	-0.814	20.803	0.013	0.013	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	0.012	23.020	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.016	24.728	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.858	0.938	18.835	0.026	0.026	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.029	-0.036	23.443	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.040	25.552	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.022	-0.010	24.412	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.011	24.427	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.012	18.304	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.026	-0.012	18.575	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.072	-0.040	13.546	0.025	0.025	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.848	-0.906	11.172	-1.144	-1.144	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.052	-0.051	12.176	-0.118	-0.118	0.000	0.000	0.000	0.000
308	A	519	HOH	0	0.000	-0.027	28.954	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.030	-0.019	21.352	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	531	HOH	0	-0.010	-0.022	21.543	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	532	HOH	0	-0.007	-0.029	16.065	0.022	0.022	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.019	-0.026	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	538	HOH	0	-0.020	-0.016	44.460	0.000	0.000	0.000	0.000	0.000	0.000
314	A	543	HOH	0	-0.059	-0.052	22.850	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	545	HOH	0	0.020	0.001	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	546	HOH	0	-0.006	-0.013	22.242	0.016	0.016	0.000	0.000	0.000	0.000
317	A	548	HOH	0	-0.005	-0.006	25.532	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	550	HOH	0	-0.041	-0.049	23.935	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	551	HOH	0	0.021	0.005	24.777	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	556	HOH	0	0.001	-0.019	42.547	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.050	-0.050	24.862	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	562	HOH	0	-0.020	-0.018	48.433	0.001	0.001	0.000	0.000	0.000	0.000
323	A	564	HOH	0	-0.040	-0.031	22.517	0.016	0.016	0.000	0.000	0.000	0.000
324	A	566	HOH	0	-0.007	-0.006	49.135	0.002	0.002	0.000	0.000	0.000	0.000
325	A	567	HOH	0	-0.058	-0.055	9.130	0.197	0.197	0.000	0.000	0.000	0.000
326	A	569	HOH	0	0.003	-0.003	49.950	0.001	0.001	0.000	0.000	0.000	0.000
327	A	571	HOH	0	-0.008	-0.011	20.365	0.009	0.009	0.000	0.000	0.000	0.000
328	A	575	HOH	0	-0.002	-0.009	29.365	0.009	0.009	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.006	-0.005	35.080	0.000	0.000	0.000	0.000	0.000	0.000
330	A	580	HOH	0	-0.032	-0.040	42.379	0.000	0.000	0.000	0.000	0.000	0.000
331	A	584	HOH	0	-0.020	-0.019	4.449	0.585	0.605	0.000	-0.001	-0.018	0.000
332	A	585	HOH	0	-0.030	-0.023	22.555	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.014	-0.017	27.428	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	588	HOH	0	-0.004	-0.008	23.949	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.019	-0.023	37.448	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	590	HOH	0	-0.030	-0.023	19.543	0.030	0.030	0.000	0.000	0.000	0.000
337	A	592	HOH	0	-0.003	-0.003	4.987	1.225	1.272	0.000	-0.003	-0.044	0.000
338	A	595	HOH	0	-0.025	-0.022	9.578	0.159	0.159	0.000	0.000	0.000	0.000
339	A	596	HOH	0	-0.040	-0.033	47.386	0.000	0.000	0.000	0.000	0.000	0.000
340	A	599	HOH	0	-0.045	-0.040	43.143	0.002	0.002	0.000	0.000	0.000	0.000
341	A	602	HOH	0	-0.013	-0.016	17.612	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	604	HOH	0	-0.037	-0.032	40.662	0.004	0.004	0.000	0.000	0.000	0.000
343	A	606	HOH	0	-0.020	-0.018	18.672	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	610	HOH	0	-0.023	-0.037	22.744	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	614	HOH	0	-0.010	-0.025	11.156	0.012	0.012	0.000	0.000	0.000	0.000
346	A	617	HOH	0	-0.062	-0.046	19.271	0.024	0.024	0.000	0.000	0.000	0.000
347	A	621	HOH	0	-0.006	-0.007	23.092	0.000	0.000	0.000	0.000	0.000	0.000
348	A	622	HOH	0	-0.017	-0.014	22.355	0.010	0.010	0.000	0.000	0.000	0.000
349	A	623	HOH	0	-0.017	-0.013	41.937	0.002	0.002	0.000	0.000	0.000	0.000
350	A	629	HOH	0	-0.062	-0.056	44.811	0.002	0.002	0.000	0.000	0.000	0.000
351	A	630	HOH	0	-0.048	-0.037	23.470	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	634	HOH	0	-0.011	-0.010	43.619	0.003	0.003	0.000	0.000	0.000	0.000
353	A	637	HOH	0	-0.023	-0.046	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	640	HOH	0	0.022	0.001	9.115	-0.029	-0.029	0.000	0.000	0.000	0.000
355	A	644	HOH	0	-0.009	-0.016	23.442	0.015	0.015	0.000	0.000	0.000	0.000
356	A	645	HOH	0	-0.006	-0.003	11.208	0.113	0.113	0.000	0.000	0.000	0.000
357	A	650	HOH	0	0.000	-0.005	18.882	0.020	0.020	0.000	0.000	0.000	0.000
358	A	655	HOH	0	-0.006	-0.010	33.370	0.002	0.002	0.000	0.000	0.000	0.000
359	A	656	HOH	0	0.032	0.020	9.957	-0.097	-0.097	0.000	0.000	0.000	0.000
360	A	657	HOH	0	-0.013	-0.022	21.397	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	658	HOH	0	-0.027	-0.027	32.321	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	664	HOH	0	-0.043	-0.041	20.188	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	666	HOH	0	0.024	0.015	23.176	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	678	HOH	0	-0.009	-0.010	30.221	0.007	0.007	0.000	0.000	0.000	0.000
365	A	681	HOH	0	0.000	-0.007	19.317	0.018	0.018	0.000	0.000	0.000	0.000
366	A	684	HOH	0	-0.014	-0.011	23.868	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	685	HOH	0	-0.007	-0.034	22.083	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	686	HOH	0	0.020	0.019	44.754	0.003	0.003	0.000	0.000	0.000	0.000
369	A	687	HOH	0	0.052	0.028	25.433	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	688	HOH	0	0.010	0.004	40.855	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	690	HOH	0	0.007	0.002	21.991	0.015	0.015	0.000	0.000	0.000	0.000
372	A	700	HOH	0	0.034	0.020	38.329	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	702	HOH	0	0.023	0.009	29.202	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	703	HOH	0	-0.006	-0.003	21.881	0.001	0.001	0.000	0.000	0.000	0.000
375	A	704	HOH	0	0.001	-0.011	37.525	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	712	HOH	0	0.058	0.035	39.916	0.001	0.001	0.000	0.000	0.000	0.000
377	A	719	HOH	0	-0.006	-0.007	22.701	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	723	HOH	0	-0.024	-0.018	18.172	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	726	HOH	0	-0.013	-0.015	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	799	HOH	0	-0.027	-0.028	21.446	0.019	0.019	0.000	0.000	0.000	0.000
381	A	801	HOH	0	0.022	0.012	24.058	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	829	HOH	0	-0.025	-0.015	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #383(A:401:S7W)