FMO DATABASE

FMODB ID: 2KQ7R

Calculation Name: 5RG0-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1,1'-(piperazine-1,4-diyl)di(ethan-1-one)

ligand 3-letter code: T8Y

PDB ID: 5RG0

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	381
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4637832.572001
FMO2-HF: Nuclear repulsion	4510347.513265
FMO2-HF: Total energy	-127485.058736
FMO2-MP2: Total energy	-127843.3178

3D Structure

Snapshot

Ligand structure

T8Y

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-37.6536	-24.1181	18.6808	-9.7705	-22.4458	0.0233

Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8Y )

Summations of interaction energy for fragment #305(A:405:T8Y )

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.
-38.338	-24.722	18.684	-9.783	-22.516	-0.024

Interaction energy analysis for fragmet #305(A:405:T8Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.109

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	1	0.852	0.914	37.710	-0.050	-0.050	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.056	0.042	34.818	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.051	0.025	29.832	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.933	0.955	27.190	-0.113	-0.113	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.858	0.936	22.338	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.003	24.105	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.021	19.815	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.009	21.398	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.038	0.014	21.395	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.026	17.839	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.039	19.150	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.865	0.928	20.923	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.026	15.280	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.774	-0.862	16.330	0.335	0.335	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.010	17.058	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.017	16.762	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.025	10.618	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	12.089	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.036	-0.012	8.409	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.013	7.789	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.058	0.032	6.661	-0.376	-0.376	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.007	6.893	0.347	0.347	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.001	6.929	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.008	4.421	0.006	0.069	-0.001	-0.008	-0.054	0.000
25	A	25	THR	0	-0.039	-0.005	2.236	-3.457	-1.267	2.561	-1.471	-3.280	-0.003
26	A	26	THR	0	-0.018	-0.022	2.765	0.859	0.993	0.066	0.551	-0.751	-0.001
27	A	27	LEU	0	-0.057	-0.032	2.470	-6.079	-2.672	1.838	-1.544	-3.702	-0.014
28	A	28	ASN	0	-0.050	-0.022	4.168	-1.900	-1.638	0.004	-0.045	-0.221	0.000
29	A	29	GLY	0	0.032	0.009	7.463	-0.401	-0.401	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.006	10.636	0.159	0.159	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.008	13.828	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.002	16.964	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.872	20.166	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.897	21.703	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	0.009	17.516	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.009	12.618	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.027	13.484	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.006	8.269	0.199	0.199	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.030	5.002	0.133	0.133	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.907	7.317	1.046	1.046	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.026	-0.015	2.351	-5.656	-4.297	5.460	-2.546	-4.273	-0.020
42	A	42	VAL	0	-0.003	0.000	4.444	0.146	0.387	-0.001	-0.026	-0.214	0.000
43	A	43	ILE	0	-0.058	-0.041	5.393	0.514	0.546	-0.001	-0.001	-0.030	0.000
44	A	44	CYS	0	-0.085	-0.028	5.527	-0.111	-0.111	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	0.007	4.616	0.965	1.105	-0.001	-0.012	-0.127	0.000
46	A	46	SER	0	0.005	-0.030	3.712	-0.532	0.272	0.008	-0.169	-0.643	0.001
47	A	47	GLU	-1	-0.833	-0.907	4.584	0.826	0.884	0.000	-0.017	-0.041	0.000
48	A	48	ASP	-1	-0.809	-0.902	7.372	0.421	0.421	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.004	4.026	-1.072	-0.808	-0.001	-0.023	-0.240	0.000
50	A	50	LEU	0	0.005	0.026	7.427	-0.526	-0.526	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.048	10.747	-0.215	-0.215	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.061	9.269	0.076	0.076	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	0.008	11.811	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.025	8.055	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.821	-0.906	13.221	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.918	16.715	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.023	10.280	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.007	12.967	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.023	14.721	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.903	15.234	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.972	9.960	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.008	15.838	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.019	16.561	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.069	0.055	16.732	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.005	13.182	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.016	10.710	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.015	11.340	0.077	0.077	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.015	11.365	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	0.001	12.861	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.036	13.700	0.061	0.061	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.009	15.543	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.014	16.123	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.034	0.001	18.727	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.015	14.317	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	-0.009	16.735	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.958	17.920	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.014	15.369	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.037	-0.032	18.821	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.005	20.049	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.841	0.911	15.782	0.238	0.238	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.010	16.897	0.033	0.033	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.024	13.882	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.033	15.290	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.024	14.838	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	0.001	10.008	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.021	9.857	-0.320	-0.320	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.024	9.954	0.122	0.122	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.950	12.871	0.322	0.322	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.021	11.818	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.832	0.914	16.228	0.148	0.148	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.023	0.006	17.491	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.943	20.324	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.015	22.544	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.040	0.003	22.261	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.012	0.000	19.684	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.009	22.455	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.929	20.791	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.020	22.352	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.061	-0.004	21.676	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.910	24.580	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.051	21.434	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.966	22.945	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.008	18.311	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.004	19.987	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.849	0.907	16.298	0.412	0.412	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.022	17.627	0.027	0.027	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.007	20.580	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.024	0.007	21.146	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.005	21.994	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.017	-0.004	22.171	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.043	20.770	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.006	14.038	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.020	17.994	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.015	11.352	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.017	13.416	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.066	0.053	9.683	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.004	8.615	-0.507	-0.507	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.066	0.037	5.902	1.393	1.393	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	-0.005	6.463	-0.391	-0.391	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.012	8.191	-0.317	-0.317	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.022	10.452	-0.237	-0.237	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.022	11.522	0.266	0.266	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.036	11.335	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.001	13.410	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	14.134	0.092	0.092	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.001	10.788	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.018	17.067	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.011	15.277	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.044	0.020	17.874	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.035	14.671	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.818	17.255	0.127	0.127	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.006	19.450	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.019	18.018	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.020	16.631	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.008	13.692	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.011	11.354	0.074	0.074	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.931	12.892	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.004	11.549	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.033	11.583	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	-0.003	6.192	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.046	6.628	-0.555	-0.555	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.052	0.016	2.687	-2.238	1.053	1.109	-1.726	-2.674	-0.014
143	A	143	GLY	0	0.016	0.016	2.036	-8.992	-9.370	7.005	-3.037	-3.589	0.029
144	A	144	SER	0	0.030	0.006	3.011	-2.194	-2.960	0.523	1.489	-1.246	0.002
146	A	146	GLY	0	0.045	0.003	3.762	-0.348	1.015	0.014	-0.660	-0.716	0.000
147	A	147	SER	0	-0.042	-0.025	6.540	-0.379	-0.379	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.021	-0.022	8.566	-0.479	-0.479	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.028	11.950	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.034	14.786	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.023	-0.023	18.336	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.013	21.869	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.950	24.575	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.076	0.035	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.841	-0.905	28.272	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.001	0.010	25.631	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.006	19.747	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.005	22.030	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.009	16.285	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.016	16.738	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.006	8.779	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.049	8.150	0.110	0.110	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.021	4.876	-1.033	-1.033	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.027	-0.013	4.178	-0.952	-0.873	-0.001	-0.021	-0.058	0.000
165	A	165	MET	0	-0.003	0.001	3.265	-4.421	-3.427	0.102	-0.506	-0.590	-0.004
166	A	166	GLU	-1	-0.863	-0.917	5.316	0.626	0.626	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.018	-0.002	6.877	-0.105	-0.105	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.037	0.005	10.338	0.120	0.120	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	0.002	12.188	0.067	0.067	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.004	0.014	11.043	0.065	0.065	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.005	11.888	0.110	0.110	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.028	7.375	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.015	8.361	0.200	0.200	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.001	7.893	-0.593	-0.593	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.011	9.458	0.092	0.092	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.830	11.787	-0.376	-0.376	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.027	-0.026	13.389	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.888	-0.911	15.191	-0.263	-0.263	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.011	12.504	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.021	13.096	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.022	0.004	7.740	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.043	-0.009	13.352	0.167	0.167	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.015	14.422	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.008	16.550	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.010	11.454	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.018	11.748	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.783	7.142	-1.637	-1.637	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.934	8.469	0.469	0.469	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.011	7.113	-0.301	-0.301	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.026	9.686	0.291	0.291	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	0.005	13.061	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.008	10.570	0.088	0.088	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.026	0.022	14.206	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.023	15.604	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.010	17.144	0.036	0.036	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.007	20.325	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.879	20.268	-0.133	-0.133	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.039	22.033	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.011	24.116	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.004	22.456	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.034	26.958	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.009	29.424	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.017	25.207	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.029	29.074	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.003	30.841	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.021	31.065	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.041	-0.027	30.168	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.003	32.278	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.036	35.638	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.013	33.520	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.000	35.489	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.017	36.862	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.002	37.646	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.095	-0.062	36.149	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.005	39.213	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.798	-0.865	37.204	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.876	0.909	40.039	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.008	37.765	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.031	0.022	38.433	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.007	0.027	41.796	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	0.003	43.807	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.975	46.601	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	0.010	45.949	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.106	0.028	45.967	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.031	-0.030	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.024	44.447	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.035	38.813	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	0.006	40.343	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.793	-0.859	41.530	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.049	0.017	35.179	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	-0.002	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.001	37.019	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.013	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.000	33.618	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.007	33.104	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.968	33.273	0.028	0.028	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.056	-0.056	32.536	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.060	-0.018	27.802	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.024	28.257	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.880	27.117	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.003	29.896	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.001	32.759	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.002	34.077	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.028	36.484	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.914	34.723	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.008	30.612	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.008	0.003	34.874	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.905	38.324	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.031	32.013	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	34.118	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.060	0.048	37.114	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.026	37.988	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.023	34.553	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.028	39.253	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.017	42.049	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.014	39.977	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.061	40.919	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.020	43.960	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	0.003	42.830	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.084	0.055	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.020	38.788	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.001	40.924	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.742	-0.814	42.997	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.022	38.318	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.034	38.629	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.026	0.027	39.702	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.016	-0.009	40.420	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	-0.007	33.728	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.828	0.897	37.458	0.021	0.021	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.904	39.409	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.006	36.272	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.009	32.984	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.030	-0.005	36.419	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.047	-0.023	39.624	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.018	36.340	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.014	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.012	37.605	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.035	0.019	37.423	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.872	0.964	38.347	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.013	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.000	34.203	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.017	32.634	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.011	31.816	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.024	28.208	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.003	30.415	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.059	-0.014	25.694	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.017	30.038	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.771	-0.816	25.593	0.048	0.048	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.817	24.050	-0.047	-0.047	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.741	-0.830	19.804	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.008	23.924	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.009	25.404	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.008	28.080	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.011	29.067	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.701	-0.768	25.646	0.027	0.027	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.004	28.902	0.010	0.010	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.054	0.030	32.076	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.969	26.560	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.022	28.303	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.086	-0.048	31.935	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.057	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.003	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.052	-0.030	31.986	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.891	-0.926	30.532	0.053	0.053	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.002	-0.028	23.918	0.002	0.002	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.035	-0.034	15.201	0.004	0.004	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.050	-0.051	19.780	0.000	0.000	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.011	-0.020	24.697	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.048	-0.037	47.025	0.000	0.000	0.000	0.000	0.000	0.000
311	A	528	HOH	0	0.006	-0.002	27.982	0.004	0.004	0.000	0.000	0.000	0.000
312	A	530	HOH	0	-0.036	-0.035	19.117	0.015	0.015	0.000	0.000	0.000	0.000
313	A	531	HOH	0	-0.007	-0.004	15.246	0.012	0.012	0.000	0.000	0.000	0.000
314	A	536	HOH	0	-0.013	-0.011	19.074	0.004	0.004	0.000	0.000	0.000	0.000
315	A	539	HOH	0	-0.034	-0.024	16.615	0.017	0.017	0.000	0.000	0.000	0.000
316	A	540	HOH	0	0.002	0.013	37.501	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	544	HOH	0	0.010	0.001	17.439	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	546	HOH	0	-0.018	-0.025	47.475	0.000	0.000	0.000	0.000	0.000	0.000
319	A	548	HOH	0	-0.049	-0.045	22.105	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	549	HOH	0	-0.034	-0.028	4.039	-0.519	-0.440	0.000	-0.011	-0.067	0.000
321	A	550	HOH	0	-0.009	-0.030	11.442	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	554	HOH	0	-0.001	-0.004	43.874	0.001	0.001	0.000	0.000	0.000	0.000
323	A	557	HOH	0	0.021	-0.002	20.750	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	560	HOH	0	-0.007	-0.013	46.660	0.000	0.000	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.018	-0.015	21.022	0.004	0.004	0.000	0.000	0.000	0.000
326	A	563	HOH	0	0.010	-0.004	16.108	0.015	0.015	0.000	0.000	0.000	0.000
327	A	564	HOH	0	-0.086	-0.059	28.411	0.005	0.005	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.032	-0.028	31.010	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	566	HOH	0	-0.017	-0.022	16.234	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.041	-0.051	17.195	0.001	0.001	0.000	0.000	0.000	0.000
331	A	569	HOH	0	0.003	-0.006	12.286	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	570	HOH	0	-0.028	-0.014	40.878	0.000	0.000	0.000	0.000	0.000	0.000
333	A	572	HOH	0	-0.009	-0.017	17.786	0.020	0.020	0.000	0.000	0.000	0.000
334	A	578	HOH	0	-0.029	-0.024	25.680	0.004	0.004	0.000	0.000	0.000	0.000
335	A	582	HOH	0	-0.061	-0.050	17.891	0.002	0.002	0.000	0.000	0.000	0.000
336	A	585	HOH	0	-0.027	-0.050	28.029	0.002	0.002	0.000	0.000	0.000	0.000
337	A	596	HOH	0	-0.034	-0.031	41.379	0.000	0.000	0.000	0.000	0.000	0.000
338	A	597	HOH	0	-0.019	-0.015	27.324	0.003	0.003	0.000	0.000	0.000	0.000
339	A	600	HOH	0	-0.044	-0.046	39.281	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	604	HOH	0	0.005	-0.006	44.745	0.001	0.001	0.000	0.000	0.000	0.000
341	A	605	HOH	0	-0.053	-0.041	49.794	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	610	HOH	0	0.002	-0.002	16.632	0.000	0.000	0.000	0.000	0.000	0.000
343	A	616	HOH	0	-0.027	-0.039	24.247	0.009	0.009	0.000	0.000	0.000	0.000
344	A	618	HOH	0	-0.015	-0.015	17.569	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	620	HOH	0	-0.067	-0.049	21.307	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	624	HOH	0	-0.004	-0.021	17.902	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	628	HOH	0	-0.023	-0.024	18.746	0.007	0.007	0.000	0.000	0.000	0.000
348	A	632	HOH	0	-0.015	-0.018	45.293	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	634	HOH	0	-0.005	-0.011	24.540	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	636	HOH	0	-0.045	-0.049	43.578	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	637	HOH	0	-0.008	-0.003	21.195	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	644	HOH	0	-0.023	-0.016	35.369	0.000	0.000	0.000	0.000	0.000	0.000
353	A	647	HOH	0	-0.001	-0.013	14.599	0.005	0.005	0.000	0.000	0.000	0.000
354	A	649	HOH	0	-0.013	-0.013	47.370	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	651	HOH	0	-0.017	-0.025	12.633	-0.063	-0.063	0.000	0.000	0.000	0.000
356	A	655	HOH	0	-0.030	-0.030	40.697	0.001	0.001	0.000	0.000	0.000	0.000
357	A	656	HOH	0	-0.028	-0.039	6.959	-0.219	-0.219	0.000	0.000	0.000	0.000
358	A	662	HOH	0	-0.014	-0.016	10.009	0.062	0.062	0.000	0.000	0.000	0.000
359	A	668	HOH	0	-0.018	-0.019	13.210	0.041	0.041	0.000	0.000	0.000	0.000
360	A	669	HOH	0	-0.015	-0.012	26.717	0.002	0.002	0.000	0.000	0.000	0.000
361	A	671	HOH	0	-0.013	-0.017	27.520	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	672	HOH	0	0.012	-0.002	29.294	0.004	0.004	0.000	0.000	0.000	0.000
363	A	673	HOH	0	0.009	0.005	20.910	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	674	HOH	0	-0.005	-0.010	29.481	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	680	HOH	0	0.019	0.001	44.552	0.000	0.000	0.000	0.000	0.000	0.000
366	A	686	HOH	0	-0.014	-0.052	11.464	0.049	0.049	0.000	0.000	0.000	0.000
367	A	690	HOH	0	-0.004	-0.003	22.819	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	692	HOH	0	-0.034	-0.031	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	697	HOH	0	-0.003	0.001	22.699	0.004	0.004	0.000	0.000	0.000	0.000
370	A	700	HOH	0	-0.022	-0.020	19.850	0.003	0.003	0.000	0.000	0.000	0.000
371	A	704	HOH	0	-0.008	-0.011	19.794	0.002	0.002	0.000	0.000	0.000	0.000
372	A	707	HOH	0	0.012	-0.004	31.030	0.002	0.002	0.000	0.000	0.000	0.000
373	A	718	HOH	0	-0.011	-0.012	20.194	0.003	0.003	0.000	0.000	0.000	0.000
374	A	725	HOH	0	-0.009	-0.022	13.951	-0.032	-0.032	0.000	0.000	0.000	0.000
375	A	765	HOH	0	-0.006	-0.010	22.656	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	782	HOH	0	-0.042	-0.036	48.230	0.000	0.000	0.000	0.000	0.000	0.000
377	A	784	HOH	0	-0.010	-0.006	16.663	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	804	HOH	0	-0.001	-0.008	29.670	0.006	0.006	0.000	0.000	0.000	0.000
379	A	805	HOH	0	0.024	0.015	21.864	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	822	HOH	0	0.008	0.002	33.738	0.002	0.002	0.000	0.000	0.000	0.000
381	A	833	HOH	0	-0.002	-0.008	30.130	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8Y )