FMO DATABASE

FMODB ID: 4N1ZN

Calculation Name: 7AF0-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2,3,5,6,7,8-hexahydro-1~{h}-cyclopenta[b]quinolin-9-amine | dimethyl sulfoxide | chloride ion

Ligand 3-letter code: R9W | DMS | CL

Ligand of Interest (LOI): R9W

Structure Source: PDB

PDB ID: 7AF0

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName	R9W
LigandFragmentNumber	379
LigandCharge	R9W=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4643547.08873
FMO2-HF: Nuclear repulsion	4515434.118999
FMO2-HF: Total energy	-128112.969731
FMO2-MP2: Total energy	-128472.771835

3D Structure Molmil

Snapshot

Ligand structure

R9W

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.
-79.472	-74.332	6.644	-2.935	-8.849	0.042

Interactive mode: IFIE and PIEDA for fragment #379(A:504:R9W )

Summations of interaction energy for fragment #379(A:504:R9W )

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.
-79.472	-74.332	6.644	-2.935	-8.849	-0.042

Interaction energy analysis for fragmet #379(A:504:R9W )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.990

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	-0.010	-0.005	25.717	-0.017	-0.017	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.045	-0.015	23.421	0.200	0.200	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.009	20.050	0.268	0.268	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.961	0.969	21.283	12.008	12.008	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.959	17.609	15.179	15.179	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.000	22.580	0.326	0.326	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.018	26.296	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.007	28.822	0.126	0.126	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.000	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.025	34.385	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.031	36.161	0.126	0.126	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.833	0.890	39.865	7.284	7.284	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.030	36.868	0.159	0.159	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.829	-0.898	37.973	-7.690	-7.690	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.012	40.430	0.140	0.140	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.030	41.917	0.212	0.212	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.019	38.465	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	42.269	0.159	0.159	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.007	43.121	-0.284	-0.284	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.011	44.222	0.181	0.181	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	0.000	44.863	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.009	47.041	0.175	0.175	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.005	47.828	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.009	46.469	0.066	0.066	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	-0.001	42.201	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.012	42.787	0.169	0.169	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	-0.007	39.436	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.037	37.578	0.267	0.267	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.013	40.784	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.006	39.720	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.004	-0.002	42.648	0.077	0.077	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.002	42.500	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.752	-0.848	46.904	-6.221	-6.221	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.812	-0.884	50.547	-5.769	-5.769	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	-0.002	47.831	0.080	0.080	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.003	45.777	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.019	42.777	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.000	41.551	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.022	38.272	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.907	40.702	7.414	7.414	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.044	36.447	0.329	0.329	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.031	0.013	41.978	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	-0.033	43.782	0.138	0.138	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.027	42.523	0.168	0.168	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.020	44.405	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.021	39.950	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.964	-0.972	41.184	-6.597	-6.597	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.796	-0.878	43.238	-6.588	-6.588	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.007	37.867	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.026	0.016	38.460	-0.197	-0.197	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.060	40.095	-0.233	-0.233	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.042	41.302	0.165	0.165	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.020	-0.023	44.261	-0.148	-0.148	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.037	40.294	0.171	0.171	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.806	-0.891	46.952	-6.063	-6.063	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.919	50.139	-5.841	-5.841	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.043	46.582	0.113	0.113	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.009	49.455	0.049	0.049	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.023	51.499	0.109	0.109	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.940	54.021	5.567	5.567	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.948	49.503	6.156	6.156	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	-0.004	54.409	0.069	0.069	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	0.010	55.038	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.053	55.033	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.007	53.438	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.001	48.465	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.009	50.599	0.081	0.081	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.028	48.112	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.025	48.485	0.210	0.210	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.037	47.595	-0.175	-0.175	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.008	47.126	0.116	0.116	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.008	48.335	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.008	51.520	0.127	0.127	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	0.025	52.168	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.012	50.318	0.083	0.083	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.934	0.975	54.101	5.093	5.093	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.015	52.581	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.031	55.369	0.103	0.103	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.004	55.592	0.103	0.103	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.022	51.390	-0.141	-0.141	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	0.019	50.683	0.070	0.070	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.022	45.845	-0.168	-0.168	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.010	0.014	43.960	0.230	0.230	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.011	41.147	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.024	-0.002	38.989	0.096	0.096	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.010	40.069	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.012	42.561	0.155	0.155	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.941	45.508	6.324	6.324	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	-0.008	47.956	0.151	0.151	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.808	0.909	50.408	5.718	5.718	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	0.001	51.777	0.077	0.077	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.948	54.357	-5.302	-5.302	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.009	54.810	0.103	0.103	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.003	53.176	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.014	46.616	0.146	0.146	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.003	50.827	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.965	46.287	6.490	6.490	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.016	46.666	-0.195	-0.195	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.013	0.010	42.667	0.083	0.083	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.954	0.974	44.874	6.725	6.725	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.072	42.071	-0.215	-0.215	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.888	0.929	40.083	7.748	7.748	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.004	0.007	39.310	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.001	34.634	0.064	0.064	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.820	0.900	32.894	8.723	8.723	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.027	28.217	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.018	28.303	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	0.003	23.838	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.004	22.082	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.016	-0.005	23.104	-0.451	-0.451	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.038	23.077	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.011	25.810	0.454	0.454	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.016	27.302	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.008	28.441	0.281	0.281	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.018	30.435	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.033	0.032	30.500	0.169	0.169	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	-0.011	32.596	0.175	0.175	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.020	31.294	-0.161	-0.161	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.013	0.008	37.943	0.089	0.089	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.012	40.889	0.161	0.161	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.080	-0.031	40.294	0.103	0.103	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.013	36.862	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.014	33.179	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	-0.002	31.244	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.010	30.268	0.062	0.062	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.023	-0.014	24.978	-0.274	-0.274	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.019	23.829	0.575	0.575	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.002	23.236	-0.253	-0.253	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	0.012	21.347	0.203	0.203	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.025	23.427	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.809	16.197	15.438	15.438	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.017	18.928	0.671	0.671	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.012	20.385	0.711	0.711	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.023	-0.013	22.926	0.501	0.501	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.018	22.323	0.333	0.333	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.009	23.290	-0.169	-0.169	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.929	15.792	16.582	16.582	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.011	21.953	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.022	23.709	-0.352	-0.352	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.015	26.070	0.369	0.369	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.050	28.767	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.020	0.009	31.440	0.266	0.266	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.089	0.040	34.746	0.057	0.057	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.035	-0.029	32.659	0.084	0.084	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.037	-0.005	34.628	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.060	0.024	35.951	0.203	0.203	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.022	33.493	0.104	0.104	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.012	34.680	-0.105	-0.105	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.026	31.730	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.045	-0.041	32.199	0.251	0.251	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.017	30.186	-0.432	-0.432	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.008	33.540	0.269	0.269	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.867	-0.935	35.171	-7.994	-7.994	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	0.000	37.631	0.187	0.187	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.841	-0.919	40.048	-6.906	-6.906	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.080	-0.023	40.997	0.177	0.177	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.002	37.620	-0.223	-0.223	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.006	36.100	0.235	0.235	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.012	35.793	-0.294	-0.294	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.017	31.471	0.075	0.075	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.014	29.835	-0.137	-0.137	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.042	33.309	0.217	0.217	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.017	29.675	-0.134	-0.134	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.005	0.002	32.884	0.334	0.334	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.032	0.001	31.696	0.276	0.276	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.842	-0.903	26.983	-10.728	-10.728	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.006	0.012	25.239	0.274	0.274	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.045	0.009	26.330	-0.222	-0.222	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.019	0.001	21.157	0.046	0.046	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.022	21.513	-0.537	-0.537	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.025	0.003	20.623	-0.233	-0.233	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.034	23.581	0.361	0.361	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.025	0.007	26.510	-0.259	-0.259	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.004	29.290	0.242	0.242	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.021	0.002	32.307	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.750	-0.861	34.538	-8.272	-8.272	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.020	35.951	0.106	0.106	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.983	-0.978	39.274	-7.082	-7.082	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.002	39.367	0.158	0.158	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.017	37.355	0.085	0.085	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.002	32.329	-0.142	-0.142	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.014	29.313	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.015	-0.006	29.002	-0.177	-0.177	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.022	-0.004	28.582	0.302	0.302	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.017	25.875	0.183	0.183	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.023	31.985	0.259	0.259	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.794	34.694	-7.851	-7.851	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.935	0.972	36.078	8.077	8.077	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.002	34.444	-0.214	-0.214	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.002	-0.018	33.616	0.252	0.252	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.006	31.004	-0.257	-0.257	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.014	29.965	0.095	0.095	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.015	0.011	24.675	-0.153	-0.153	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.042	0.033	22.280	0.221	0.221	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.030	0.027	22.194	-0.253	-0.253	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.037	0.009	16.326	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.875	16.036	-15.780	-15.780	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.019	15.006	-1.046	-1.046	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.016	12.245	0.135	0.135	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	0.005	14.751	0.345	0.345	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.004	-0.036	15.698	-0.476	-0.476	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.004	16.767	-0.262	-0.262	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.032	0.009	18.593	0.601	0.601	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.027	0.007	12.487	-0.171	-0.171	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	-0.002	15.740	-0.242	-0.242	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.020	17.589	0.292	0.292	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	-0.006	11.293	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.019	-0.008	12.434	-0.141	-0.141	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.038	16.594	0.125	0.125	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.025	19.677	0.419	0.419	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.005	16.565	0.425	0.425	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	0.007	18.524	0.405	0.405	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.020	20.359	0.451	0.451	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.041	-0.029	21.298	0.885	0.885	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.012	-0.002	21.832	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.796	-0.862	16.103	-16.941	-16.941	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.916	0.930	17.360	13.375	13.375	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.029	8.274	-0.837	-0.837	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.001	11.674	-0.751	-0.751	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.007	0.021	13.211	-0.318	-0.318	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.005	11.824	0.898	0.898	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.962	15.350	15.508	15.508	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	-0.012	11.645	0.837	0.837	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.001	16.747	0.236	0.236	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.044	16.007	-0.575	-0.575	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.019	18.162	0.836	0.836	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.038	19.211	-0.720	-0.720	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.011	0.006	19.778	-0.494	-0.494	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.886	15.820	-18.562	-18.562	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.020	13.404	-1.102	-1.102	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	0.012	15.057	-1.666	-1.666	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.009	0.019	15.549	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.012	9.977	-1.010	-1.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	-0.001	12.117	-1.276	-1.276	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.025	-0.012	13.775	-0.218	-0.218	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.975	7.504	29.404	29.404	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.046	4.981	-0.214	-0.214	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.050	-0.014	10.507	0.994	0.994	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.024	9.869	-0.515	-0.515	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.926	14.452	-13.708	-13.708	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.001	17.886	-0.563	-0.563	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.004	18.881	0.382	0.382	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	0.001	20.976	0.365	0.365	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.038	-0.050	24.747	-0.497	-0.497	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.830	-0.904	27.233	-10.114	-10.114	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.007	23.005	-0.257	-0.257	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.012	23.441	-0.170	-0.170	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.790	-0.883	25.375	-10.187	-10.187	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.014	26.431	0.192	0.192	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.015	21.401	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.015	0.017	25.542	-0.091	-0.091	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.013	-0.008	28.522	0.040	0.040	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.017	23.134	0.050	0.050	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.022	25.222	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.039	-0.021	26.133	0.041	0.041	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.004	27.751	0.040	0.040	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.053	23.441	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.018	26.273	-0.082	-0.082	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.000	20.405	-0.229	-0.229	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.017	0.029	23.171	0.124	0.124	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.046	0.018	21.639	-0.699	-0.699	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.013	0.003	19.947	-0.856	-0.856	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.773	-0.843	18.325	-14.620	-14.620	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.010	17.017	-1.464	-1.464	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.030	15.748	-1.092	-1.092	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.012	13.994	-1.611	-1.611	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.007	12.345	-1.458	-1.458	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	0.002	10.758	-2.312	-2.312	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.866	0.936	9.821	18.200	18.200	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.939	7.765	-31.480	-31.480	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.005	6.188	-5.492	-5.492	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.020	5.461	-6.496	-6.496	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.065	-0.017	4.667	-3.984	-3.697	0.000	-0.059	-0.228	0.000
274	A	274	ASN	0	-0.065	-0.045	2.175	-16.639	-14.466	3.203	-2.107	-3.270	-0.026
275	A	275	GLY	0	-0.011	0.016	2.213	-13.702	-12.224	3.164	-1.452	-3.190	-0.012
276	A	276	MET	0	0.010	0.002	3.001	7.886	7.105	0.044	1.389	-0.652	-0.002
277	A	277	ASN	0	-0.066	-0.033	4.319	2.271	2.558	-0.001	-0.013	-0.273	0.000
278	A	278	GLY	0	0.007	0.009	5.413	3.381	3.381	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.891	0.980	6.968	31.579	31.579	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.010	8.915	-0.857	-0.857	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	-0.001	10.597	0.510	0.510	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.018	13.216	0.039	0.039	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.000	0.015	15.300	0.363	0.363	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.069	-0.047	11.995	0.528	0.528	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.002	-0.007	7.468	-0.645	-0.645	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.018	6.873	-3.553	-3.553	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.025	7.944	2.026	2.026	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.860	10.452	-17.305	-17.305	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.814	14.034	-16.757	-16.757	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.872	16.318	-13.389	-13.389	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.018	18.005	0.701	0.701	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.000	20.811	-0.348	-0.348	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.003	22.983	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	-0.001	24.600	0.228	0.228	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.695	-0.782	24.339	-11.194	-11.194	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.013	21.702	0.167	0.167	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.069	0.037	24.783	0.177	0.177	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.961	28.112	10.460	10.460	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.027	24.520	0.088	0.088	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.039	25.332	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.049	27.982	0.262	0.262	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.009	31.331	0.280	0.280	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.028	32.881	0.281	0.281	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.023	-0.011	34.380	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.065	-0.042	33.272	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.820	-0.869	39.090	-7.191	-7.191	0.000	0.000	0.000	0.000
307	A	617	HOH	0	-0.046	-0.038	24.112	-0.054	-0.054	0.000	0.000	0.000	0.000
308	A	634	HOH	0	-0.044	-0.039	22.067	0.180	0.180	0.000	0.000	0.000	0.000
309	A	637	HOH	0	-0.003	-0.002	55.326	0.024	0.024	0.000	0.000	0.000	0.000
310	A	642	HOH	0	-0.010	-0.015	27.281	0.035	0.035	0.000	0.000	0.000	0.000
311	A	644	HOH	0	-0.034	-0.026	33.718	0.024	0.024	0.000	0.000	0.000	0.000
312	A	655	HOH	0	0.007	0.007	47.630	0.000	0.000	0.000	0.000	0.000	0.000
313	A	660	HOH	0	-0.006	-0.027	35.437	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	661	HOH	0	-0.024	-0.049	16.854	0.276	0.276	0.000	0.000	0.000	0.000
315	A	671	HOH	0	-0.006	-0.010	24.891	-0.213	-0.213	0.000	0.000	0.000	0.000
316	A	672	HOH	0	0.019	0.022	3.015	2.553	2.854	0.020	-0.106	-0.214	0.000
317	A	675	HOH	0	0.027	0.015	8.770	-1.176	-1.176	0.000	0.000	0.000	0.000
318	A	678	HOH	0	-0.077	-0.063	52.527	0.043	0.043	0.000	0.000	0.000	0.000
319	A	680	HOH	0	-0.019	-0.004	57.384	0.042	0.042	0.000	0.000	0.000	0.000
320	A	683	HOH	0	-0.033	-0.025	23.474	0.085	0.085	0.000	0.000	0.000	0.000
321	A	688	HOH	0	-0.053	-0.047	32.591	0.018	0.018	0.000	0.000	0.000	0.000
322	A	689	HOH	0	-0.052	-0.048	43.730	0.005	0.005	0.000	0.000	0.000	0.000
323	A	690	HOH	0	-0.052	-0.036	19.027	-0.170	-0.170	0.000	0.000	0.000	0.000
324	A	691	HOH	0	-0.032	-0.027	20.381	-0.302	-0.302	0.000	0.000	0.000	0.000
325	A	692	HOH	0	-0.023	-0.036	23.014	0.156	0.156	0.000	0.000	0.000	0.000
326	A	694	HOH	0	-0.023	-0.025	47.945	0.003	0.003	0.000	0.000	0.000	0.000
327	A	695	HOH	0	-0.030	-0.035	22.934	0.050	0.050	0.000	0.000	0.000	0.000
328	A	698	HOH	0	-0.010	-0.011	30.967	0.031	0.031	0.000	0.000	0.000	0.000
329	A	707	HOH	0	-0.036	-0.042	20.887	0.071	0.071	0.000	0.000	0.000	0.000
330	A	716	HOH	0	-0.011	-0.010	22.004	0.153	0.153	0.000	0.000	0.000	0.000
331	A	717	HOH	0	-0.027	-0.035	53.587	0.010	0.010	0.000	0.000	0.000	0.000
332	A	725	HOH	0	0.019	-0.007	59.778	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	726	HOH	0	-0.012	-0.006	55.433	0.038	0.038	0.000	0.000	0.000	0.000
334	A	733	HOH	0	-0.023	-0.019	48.868	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	734	HOH	0	-0.014	-0.021	28.440	0.075	0.075	0.000	0.000	0.000	0.000
336	A	741	HOH	0	-0.039	-0.035	38.981	0.066	0.066	0.000	0.000	0.000	0.000
337	A	742	HOH	0	-0.021	-0.013	60.145	0.015	0.015	0.000	0.000	0.000	0.000
338	A	745	HOH	0	-0.010	-0.008	24.513	-0.076	-0.076	0.000	0.000	0.000	0.000
339	A	746	HOH	0	-0.057	-0.051	17.886	0.128	0.128	0.000	0.000	0.000	0.000
340	A	749	HOH	0	0.004	-0.001	29.439	-0.122	-0.122	0.000	0.000	0.000	0.000
341	A	753	HOH	0	0.022	0.000	36.824	0.023	0.023	0.000	0.000	0.000	0.000
342	A	755	HOH	0	0.028	0.021	30.525	0.082	0.082	0.000	0.000	0.000	0.000
343	A	759	HOH	0	-0.010	-0.025	33.073	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	760	HOH	0	0.006	-0.002	35.850	0.061	0.061	0.000	0.000	0.000	0.000
345	A	765	HOH	0	-0.010	-0.046	38.373	-0.053	-0.053	0.000	0.000	0.000	0.000
346	A	770	HOH	0	-0.011	-0.011	25.500	0.154	0.154	0.000	0.000	0.000	0.000
347	A	781	HOH	0	-0.001	-0.013	18.028	0.395	0.395	0.000	0.000	0.000	0.000
348	A	786	HOH	0	-0.002	-0.003	31.809	0.063	0.063	0.000	0.000	0.000	0.000
349	A	788	HOH	0	0.025	0.011	20.226	-0.155	-0.155	0.000	0.000	0.000	0.000
350	A	791	HOH	0	-0.029	-0.034	3.484	-1.684	-0.289	0.214	-0.587	-1.022	-0.002
351	A	800	HOH	0	-0.014	-0.017	26.530	-0.066	-0.066	0.000	0.000	0.000	0.000
352	A	801	HOH	0	-0.040	-0.032	10.901	0.415	0.415	0.000	0.000	0.000	0.000
353	A	802	HOH	0	-0.018	-0.019	15.538	0.188	0.188	0.000	0.000	0.000	0.000
354	A	809	HOH	0	-0.006	-0.014	24.402	-0.254	-0.254	0.000	0.000	0.000	0.000
355	A	811	HOH	0	-0.010	-0.005	24.786	-0.035	-0.035	0.000	0.000	0.000	0.000
356	A	812	HOH	0	0.004	-0.008	23.863	-0.200	-0.200	0.000	0.000	0.000	0.000
357	A	814	HOH	0	0.000	-0.011	6.564	0.632	0.632	0.000	0.000	0.000	0.000
358	A	816	HOH	0	0.006	-0.006	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	820	HOH	0	0.040	0.018	11.595	-0.607	-0.607	0.000	0.000	0.000	0.000
360	A	825	HOH	0	0.007	0.005	13.314	-0.624	-0.624	0.000	0.000	0.000	0.000
361	A	830	HOH	0	0.036	0.020	43.262	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	835	HOH	0	0.027	0.007	26.126	-0.154	-0.154	0.000	0.000	0.000	0.000
363	A	838	HOH	0	-0.014	-0.016	27.764	-0.190	-0.190	0.000	0.000	0.000	0.000
364	A	842	HOH	0	-0.013	-0.011	55.316	0.018	0.018	0.000	0.000	0.000	0.000
365	A	859	HOH	0	-0.007	-0.007	29.119	-0.160	-0.160	0.000	0.000	0.000	0.000
366	A	863	HOH	0	-0.015	-0.021	43.862	0.075	0.075	0.000	0.000	0.000	0.000
367	A	864	HOH	0	-0.033	-0.028	57.216	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	865	HOH	0	0.026	0.021	63.469	-0.021	-0.021	0.000	0.000	0.000	0.000
369	A	876	HOH	0	-0.059	-0.043	49.500	0.041	0.041	0.000	0.000	0.000	0.000
370	A	880	HOH	0	-0.021	-0.016	18.405	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	886	HOH	0	-0.012	-0.010	19.636	0.185	0.185	0.000	0.000	0.000	0.000
372	A	905	HOH	0	-0.031	-0.021	59.924	0.034	0.034	0.000	0.000	0.000	0.000
373	A	913	HOH	0	-0.001	0.000	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	925	HOH	0	0.032	0.026	27.119	-0.085	-0.085	0.000	0.000	0.000	0.000
375	A	927	HOH	0	-0.004	-0.008	60.459	-0.039	-0.039	0.000	0.000	0.000	0.000
376	A	930	HOH	0	0.016	0.004	27.956	0.052	0.052	0.000	0.000	0.000	0.000
377	A	944	HOH	0	0.012	0.008	26.456	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	947	HOH	0	-0.002	-0.007	26.126	-0.126	-0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #379(A:504:R9W )