FMO DATABASE

FMODB ID: 9GLM2

Calculation Name: 7AP6-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide

ligand 3-letter code: RQN

PDB ID: 7AP6

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	392
LigandCharge	CYM=-1,RQN=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4760452.689325
FMO2-HF: Nuclear repulsion	4630871.500348
FMO2-HF: Total energy	-129581.188977
FMO2-MP2: Total energy	-129944.867491

3D Structure

Snapshot

Ligand structure

RQN

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.
-96.624	-91.835	76.416	-26.523	-54.682	0.040

Interactive mode: IFIE and PIEDA for fragment #392(A:401:RQN)

Summations of interaction energy for fragment #392(A:401:RQN)

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.
-96.624	-91.835	76.416	-26.523	-54.682	-0.04

Interaction energy analysis for fragmet #392(A:401:RQN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.055

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	0.004	0.000	34.288	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.057	-0.017	30.750	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.024	0.009	25.853	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.959	23.125	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.969	17.900	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.005	20.532	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.013	17.791	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.006	19.704	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.001	20.230	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	0.001	17.825	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.039	19.637	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.846	0.913	22.143	-0.182	-0.182	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.026	16.118	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.845	-0.907	17.746	0.510	0.510	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.011	0.011	18.799	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.075	-0.032	18.887	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.027	12.649	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.012	14.892	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.010	12.242	0.206	0.206	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.004	-0.006	10.316	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.023	9.588	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	0.004	9.164	0.065	0.065	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.016	9.321	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.020	8.867	0.073	0.073	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.016	3.883	0.998	1.133	0.000	-0.023	-0.113	0.000
26	A	26	THR	0	0.003	-0.014	6.591	-0.288	-0.288	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.022	4.328	0.649	0.780	-0.001	-0.011	-0.118	0.000
28	A	28	ASN	0	-0.036	-0.024	7.485	-0.368	-0.368	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.001	10.346	-0.348	-0.348	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.005	12.979	0.173	0.173	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.012	15.634	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	0.005	18.770	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.880	21.338	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.907	23.666	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.006	17.885	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.005	14.736	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.018	13.511	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.002	9.660	0.272	0.272	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.013	4.909	0.121	0.121	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.906	6.648	1.458	1.458	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.019	-0.009	2.457	-8.118	-7.108	8.880	-2.438	-7.452	-0.014
42	A	42	VAL	0	-0.017	-0.009	4.172	-2.080	-1.751	0.000	-0.068	-0.262	0.000
43	A	43	ILE	0	-0.075	-0.054	6.117	1.016	1.016	0.000	0.000	0.000	0.000
44	A	44	CYM	-1	-0.799	-0.885	4.673	-3.682	-3.534	-0.001	-0.010	-0.137	0.000
45	A	45	THR	0	-0.035	-0.045	5.955	-0.375	-0.375	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	-0.018	7.026	-0.293	-0.293	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.908	-0.937	7.979	-0.267	-0.267	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.864	-0.939	7.838	-1.042	-1.042	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	0.012	2.143	-2.589	-4.899	8.879	-1.477	-5.091	-0.005
50	A	50	LEU	0	-0.019	0.009	5.324	0.402	0.402	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.062	7.988	0.049	0.049	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.060	0.067	5.448	0.206	0.206	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.026	-0.021	8.707	0.049	0.049	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.024	4.406	-0.528	-0.330	-0.001	-0.014	-0.183	0.000
55	A	55	GLU	-1	-0.789	-0.873	10.470	-0.873	-0.873	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.898	14.053	-0.551	-0.551	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.084	-0.058	8.709	0.142	0.142	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.045	-0.020	12.480	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.015	14.041	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.852	0.943	13.862	0.827	0.827	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.943	11.050	1.423	1.423	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	-0.001	16.560	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.020	17.761	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.038	0.033	18.372	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.013	-0.002	15.145	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.017	11.471	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.001	13.948	0.107	0.107	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.022	14.047	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.016	15.822	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.031	17.058	0.061	0.061	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.010	19.474	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.022	20.189	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.005	22.265	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.022	0.015	20.446	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	-0.001	19.417	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.974	20.600	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.022	17.393	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.050	20.823	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.013	21.388	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.006	15.809	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	0.002	16.888	0.039	0.039	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.016	11.485	-0.167	-0.167	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.011	0.016	13.213	0.115	0.115	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.024	11.953	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.023	6.547	-0.094	-0.094	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.007	7.448	-0.390	-0.390	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.006	10.020	0.071	0.071	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.944	12.408	0.462	0.462	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.020	13.274	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.929	17.439	0.219	0.219	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	-0.002	19.690	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.900	-0.958	22.400	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.022	24.828	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.005	24.742	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.018	22.244	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.013	25.220	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.830	0.916	23.249	-0.199	-0.199	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.023	24.031	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.008	22.986	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.872	0.911	25.889	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.039	21.450	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.890	0.918	23.298	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.009	18.206	0.042	0.042	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.009	19.420	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.900	13.555	0.134	0.134	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.020	16.487	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.018	19.022	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.008	19.331	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.045	0.018	19.671	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.019	0.012	20.556	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.005	-0.023	18.140	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	0.005	12.152	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.035	0.030	15.792	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.007	9.164	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.010	12.535	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.040	8.477	0.180	0.180	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.008	8.971	-0.580	-0.580	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.010	6.040	0.998	0.998	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.009	10.391	-0.322	-0.322	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.016	12.343	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.016	13.817	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.027	13.331	0.224	0.224	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.013	11.400	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.004	12.959	-0.160	-0.160	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.011	13.078	0.161	0.161	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.003	7.739	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	-0.001	14.480	0.125	0.125	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.005	11.843	0.084	0.084	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.019	14.516	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.032	13.494	0.037	0.037	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.824	14.395	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.050	0.019	16.921	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.006	15.496	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.017	14.221	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.016	11.199	0.019	0.019	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.011	8.702	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.922	9.540	0.053	0.053	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.015	7.870	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.024	6.052	-0.908	-0.908	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.019	-0.009	2.493	-1.571	0.033	1.891	-1.311	-2.184	0.011
141	A	141	LEU	0	0.067	0.056	1.826	-12.553	-16.734	13.122	-4.211	-4.729	-0.020
142	A	142	ASN	0	0.070	0.035	2.922	2.458	6.706	1.652	-1.108	-4.791	0.007
143	A	143	GLY	0	0.022	0.024	3.756	-1.842	-1.826	0.092	0.655	-0.762	0.003
144	A	144	SER	0	0.009	0.002	3.172	-1.553	-0.538	0.071	-0.393	-0.693	0.003
145	A	145	CYS	0	-0.025	0.008	3.037	-2.153	-1.185	2.304	-0.816	-2.455	0.003
146	A	146	GLY	0	0.050	0.015	5.164	-0.507	-0.510	-0.001	-0.007	0.011	0.000
147	A	147	SER	0	-0.054	-0.028	7.609	-0.353	-0.353	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.010	9.490	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.028	12.084	0.138	0.138	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.034	13.715	-0.157	-0.157	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.023	17.469	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.005	20.840	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.903	-0.944	23.926	0.106	0.106	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.012	-0.008	27.505	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.768	-0.869	28.587	0.115	0.115	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	0.014	25.903	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.014	-0.003	20.444	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.006	22.044	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.027	16.829	0.048	0.048	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.014	15.896	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.019	7.247	-0.446	-0.446	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.045	8.325	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.001	-0.001	1.915	-14.582	-14.965	5.737	-2.455	-2.900	0.033
164	A	164	HIS	0	-0.021	-0.010	3.109	-1.958	-1.245	0.059	-0.158	-0.614	0.001
165	A	165	MET	0	0.010	0.016	2.501	-5.032	-8.927	14.411	-3.018	-7.500	-0.005
166	A	166	GLU	-1	-0.839	-0.903	1.817	-29.607	-31.189	15.800	-6.428	-7.790	-0.067
167	A	167	LEU	0	-0.012	0.000	4.939	-0.499	-0.284	0.000	-0.019	-0.195	0.000
168	A	168	PRO	0	0.046	0.007	6.872	-0.745	-0.745	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.007	8.904	-0.115	-0.115	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.022	6.225	0.207	0.207	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.006	6.829	0.094	0.094	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.021	-0.025	3.362	1.477	2.091	0.008	-0.160	-0.462	0.001
173	A	173	ALA	0	0.034	0.012	6.753	-0.432	-0.432	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.002	6.494	0.383	0.383	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	0.000	7.391	-0.200	-0.200	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.757	-0.858	9.930	0.015	0.015	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.016	12.110	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.984	-0.981	14.350	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.011	10.527	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.017	10.250	-0.171	-0.171	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.000	3.969	-0.014	0.117	0.000	-0.025	-0.107	0.000
182	A	182	TYR	0	-0.068	-0.019	10.149	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.020	11.634	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.008	0.020	12.860	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	0.002	7.887	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.021	7.090	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.793	2.637	-2.519	-1.863	0.311	-0.243	-0.724	0.000
188	A	188	ARG	1	0.941	0.964	3.677	-0.706	-0.321	0.005	0.023	-0.413	0.000
189	A	189	GLN	0	-0.004	0.013	3.591	0.032	0.752	0.004	-0.128	-0.595	0.000
190	A	190	THR	0	0.022	-0.007	4.785	-0.475	-0.391	-0.001	-0.004	-0.079	0.000
191	A	191	ALA	0	-0.038	-0.018	8.130	0.045	0.045	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.041	0.028	6.123	-0.148	-0.148	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.005	10.455	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.015	13.225	0.033	0.033	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.007	14.634	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.008	18.061	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.875	16.837	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.007	0.003	18.836	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.042	-0.013	20.946	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	0.005	19.567	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	-0.026	23.876	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.003	26.719	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	-0.004	22.102	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.016	25.125	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.006	26.959	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.021	27.819	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.023	25.827	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.003	28.197	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.030	31.331	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.022	29.442	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.004	30.785	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.007	32.290	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	-0.002	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.022	-0.020	32.163	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.006	0.016	34.956	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.883	-0.927	32.262	0.043	0.043	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.991	0.970	35.458	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.035	32.546	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.027	0.014	33.610	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.024	36.880	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.010	39.438	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.949	41.702	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.020	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.080	0.009	42.178	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.012	38.549	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.015	41.666	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.025	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.024	-0.017	37.594	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.882	38.936	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.024	-0.015	31.763	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	-0.001	33.909	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.017	0.005	34.170	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.017	33.495	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	0.000	30.478	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.001	29.789	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.969	30.127	0.040	0.040	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.001	28.286	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	0.015	24.314	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.040	0.019	24.892	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.821	-0.856	23.921	0.026	0.026	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.001	27.291	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	0.007	30.488	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.050	0.008	31.988	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.004	-0.025	34.335	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.814	-0.886	32.755	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	0.009	28.029	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.014	32.580	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.811	-0.899	35.896	0.017	0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.031	-0.004	30.106	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.017	0.002	31.100	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.019	0.023	34.392	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.019	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.017	31.453	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.027	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.024	38.880	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.058	-0.025	36.513	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.016	-0.025	37.058	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.023	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.017	38.944	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.035	0.039	39.957	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.018	35.762	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.011	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.838	39.722	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.014	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.048	-0.021	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.003	0.013	35.990	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.001	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.015	0.001	29.584	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.901	0.944	33.223	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.956	35.324	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	0.001	31.619	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.011	28.710	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.040	-0.020	31.909	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.058	-0.028	34.997	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.023	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.007	27.732	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.027	32.475	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.044	0.025	31.668	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.963	32.423	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.024	0.004	28.584	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.045	-0.019	28.866	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.014	27.685	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	0.001	26.651	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.048	-0.038	22.945	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.004	24.779	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.023	20.255	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.015	24.932	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.754	-0.813	20.743	0.069	0.069	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.748	-0.802	20.039	0.057	0.057	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.755	-0.832	15.929	0.253	0.253	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.009	20.219	0.039	0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.009	-0.011	22.732	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.001	25.165	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.006	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.701	-0.788	22.761	0.214	0.214	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.005	26.135	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.011	28.902	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.954	22.923	-0.211	-0.211	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.039	24.782	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.051	-0.027	29.257	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.022	-0.005	32.532	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	0.007	31.881	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.018	30.036	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.011	29.849	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.033	27.005	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.841	-0.913	29.380	0.151	0.151	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.022	-0.052	19.601	0.015	0.015	0.000	0.000	0.000	0.000
308	A	513	HOH	0	-0.017	-0.025	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	514	HOH	0	-0.034	-0.027	12.744	0.013	0.013	0.000	0.000	0.000	0.000
310	A	515	HOH	0	-0.006	-0.030	12.009	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	519	HOH	0	0.002	-0.003	27.982	0.004	0.004	0.000	0.000	0.000	0.000
312	A	521	HOH	0	-0.048	-0.035	45.537	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	522	HOH	0	0.000	0.003	21.388	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.019	-0.026	22.596	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	526	HOH	0	-0.056	-0.049	15.698	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	528	HOH	0	-0.034	-0.025	21.246	0.002	0.002	0.000	0.000	0.000	0.000
317	A	531	HOH	0	-0.027	-0.020	10.640	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	532	HOH	0	-0.030	-0.019	23.086	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	533	HOH	0	-0.042	-0.032	18.777	0.003	0.003	0.000	0.000	0.000	0.000
320	A	534	HOH	0	-0.041	-0.037	10.849	0.085	0.085	0.000	0.000	0.000	0.000
321	A	537	HOH	0	-0.040	-0.033	31.524	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	539	HOH	0	-0.035	-0.029	17.457	0.022	0.022	0.000	0.000	0.000	0.000
323	A	542	HOH	0	-0.045	-0.039	23.815	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	543	HOH	0	-0.028	-0.028	27.881	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	544	HOH	0	-0.036	-0.034	37.853	0.000	0.000	0.000	0.000	0.000	0.000
326	A	548	HOH	0	-0.061	-0.057	22.758	0.006	0.006	0.000	0.000	0.000	0.000
327	A	552	HOH	0	-0.046	-0.033	44.151	0.001	0.001	0.000	0.000	0.000	0.000
328	A	553	HOH	0	-0.039	-0.039	12.646	-0.030	-0.030	0.000	0.000	0.000	0.000
329	A	556	HOH	0	-0.009	-0.013	14.910	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	557	HOH	0	-0.026	-0.025	12.184	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	558	HOH	0	0.026	0.001	22.335	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	560	HOH	0	-0.004	-0.009	14.495	0.008	0.008	0.000	0.000	0.000	0.000
333	A	561	HOH	0	-0.012	-0.029	18.951	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	563	HOH	0	0.006	-0.004	8.597	0.166	0.166	0.000	0.000	0.000	0.000
335	A	564	HOH	0	-0.024	-0.021	22.836	0.000	0.000	0.000	0.000	0.000	0.000
336	A	567	HOH	0	-0.029	-0.034	43.869	0.001	0.001	0.000	0.000	0.000	0.000
337	A	571	HOH	0	-0.013	-0.007	29.758	0.002	0.002	0.000	0.000	0.000	0.000
338	A	572	HOH	0	0.004	-0.003	36.790	0.001	0.001	0.000	0.000	0.000	0.000
339	A	576	HOH	0	-0.042	-0.048	13.761	0.018	0.018	0.000	0.000	0.000	0.000
340	A	577	HOH	0	-0.020	-0.025	12.985	0.056	0.056	0.000	0.000	0.000	0.000
341	A	578	HOH	0	-0.048	-0.041	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	579	HOH	0	-0.010	-0.006	19.251	0.001	0.001	0.000	0.000	0.000	0.000
343	A	580	HOH	0	-0.029	-0.023	8.278	-0.210	-0.210	0.000	0.000	0.000	0.000
344	A	582	HOH	0	-0.036	-0.031	16.205	0.003	0.003	0.000	0.000	0.000	0.000
345	A	583	HOH	0	-0.058	-0.033	28.866	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	591	HOH	0	-0.009	-0.011	43.782	0.000	0.000	0.000	0.000	0.000	0.000
347	A	592	HOH	0	-0.016	-0.013	21.169	0.005	0.005	0.000	0.000	0.000	0.000
348	A	593	HOH	0	-0.004	-0.012	10.112	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	594	HOH	0	0.010	0.005	41.963	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	596	HOH	0	-0.029	-0.023	24.890	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	600	HOH	0	-0.024	-0.046	24.203	0.008	0.008	0.000	0.000	0.000	0.000
352	A	601	HOH	0	-0.008	-0.024	26.910	0.001	0.001	0.000	0.000	0.000	0.000
353	A	602	HOH	0	0.007	-0.002	2.857	-1.320	0.385	0.444	-0.775	-1.375	-0.003
354	A	608	HOH	0	-0.039	-0.037	31.116	0.000	0.000	0.000	0.000	0.000	0.000
355	A	610	HOH	0	-0.040	-0.030	38.427	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	611	HOH	0	-0.013	-0.011	23.908	0.001	0.001	0.000	0.000	0.000	0.000
357	A	615	HOH	0	0.016	-0.001	25.461	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	618	HOH	0	-0.016	-0.024	10.394	0.053	0.053	0.000	0.000	0.000	0.000
359	A	619	HOH	0	-0.010	-0.010	24.959	0.002	0.002	0.000	0.000	0.000	0.000
360	A	624	HOH	0	0.022	0.002	16.972	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	626	HOH	0	-0.001	-0.008	2.274	-6.732	-4.664	2.751	-1.891	-2.928	0.012
362	A	633	HOH	0	-0.026	-0.038	20.875	0.011	0.011	0.000	0.000	0.000	0.000
363	A	634	HOH	0	-0.013	-0.008	21.605	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	636	HOH	0	-0.051	-0.037	28.963	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	637	HOH	0	0.035	0.018	21.530	0.009	0.009	0.000	0.000	0.000	0.000
366	A	645	HOH	0	-0.021	-0.023	24.521	0.003	0.003	0.000	0.000	0.000	0.000
367	A	647	HOH	0	0.066	0.041	24.458	0.006	0.006	0.000	0.000	0.000	0.000
368	A	648	HOH	0	0.058	0.033	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	650	HOH	0	0.015	0.004	41.546	0.000	0.000	0.000	0.000	0.000	0.000
370	A	652	HOH	0	-0.007	-0.012	8.606	0.023	0.023	0.000	0.000	0.000	0.000
371	A	654	HOH	0	-0.030	-0.038	4.448	-0.543	-0.493	0.000	-0.010	-0.041	0.000
372	A	657	HOH	0	0.009	0.002	42.014	0.000	0.000	0.000	0.000	0.000	0.000
373	A	658	HOH	0	-0.038	-0.034	10.080	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	660	HOH	0	0.002	-0.006	21.047	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	661	HOH	0	-0.010	-0.046	6.831	0.119	0.119	0.000	0.000	0.000	0.000
376	A	665	HOH	0	0.019	0.015	21.929	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	668	HOH	0	-0.035	-0.038	11.752	-0.059	-0.059	0.000	0.000	0.000	0.000
378	A	669	HOH	0	0.030	0.019	17.228	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	671	HOH	0	0.016	-0.016	19.748	0.008	0.008	0.000	0.000	0.000	0.000
380	A	681	HOH	0	0.007	-0.003	18.613	0.019	0.019	0.000	0.000	0.000	0.000
381	A	685	HOH	0	-0.012	-0.022	25.661	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	691	HOH	0	0.028	0.019	44.259	0.000	0.000	0.000	0.000	0.000	0.000
383	A	694	HOH	0	0.038	0.020	22.005	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	695	HOH	0	-0.034	-0.030	33.540	0.001	0.001	0.000	0.000	0.000	0.000
385	A	712	HOH	0	-0.006	-0.010	40.074	0.000	0.000	0.000	0.000	0.000	0.000
386	A	727	HOH	0	-0.032	-0.024	28.483	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	740	HOH	0	-0.025	-0.021	23.307	0.011	0.011	0.000	0.000	0.000	0.000
388	A	746	HOH	0	0.018	0.006	41.318	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	748	HOH	0	0.023	0.014	28.701	0.001	0.001	0.000	0.000	0.000	0.000
390	A	767	HOH	0	-0.027	-0.026	26.700	0.001	0.001	0.000	0.000	0.000	0.000
391	A	770	HOH	0	0.004	0.004	39.654	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #392(A:401:RQN)