FMO DATABASE

FMODB ID: V2GZ1

Calculation Name: 5REN-A-Xray109

Preferred Name:

Target Type:

Ligand Name: 1-[(3r)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

ligand 3-letter code: T2V

PDB ID: 5REN

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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	OptHLSideSolv
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	390
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4676731.760873
FMO2-HF: Nuclear repulsion	4548013.099299
FMO2-HF: Total energy	-128718.661574
FMO2-MP2: Total energy	-129079.136274

3D Structure

Snapshot

Ligand structure

T2V

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.
-58.013	-48.664	60.109	-17.360	-52.095	0.004

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2V )

Summations of interaction energy for fragment #305(A:404:T2V )

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.
-58.013	-48.664	60.109	-17.36	-52.095	-0.004

Interaction energy analysis for fragmet #305(A:404:T2V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.086

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	0.840	0.903	36.631	-0.228	-0.228	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.042	0.042	33.668	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.015	28.282	-0.007	-0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.928	0.942	26.035	-0.427	-0.427	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.894	0.958	20.772	-0.474	-0.474	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.047	-0.011	22.890	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.021	19.072	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.010	20.593	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.005	20.816	0.065	0.065	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.053	17.667	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.035	19.242	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.894	0.942	20.896	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.017	15.304	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.812	-0.868	16.270	0.877	0.877	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.023	16.980	0.037	0.037	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.013	16.792	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.025	10.619	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.007	11.978	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	0.000	8.566	0.135	0.135	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.006	7.498	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.013	6.743	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	0.005	6.886	0.241	0.241	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.002	7.450	-0.472	-0.472	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.005	7.174	0.303	0.303	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.047	0.001	2.229	0.326	-0.739	4.241	-0.576	-2.601	-0.003
26	A	26	THR	0	-0.012	-0.014	3.497	0.036	0.429	0.007	-0.105	-0.294	-0.001
27	A	27	LEU	0	-0.097	-0.047	2.425	-3.631	0.211	1.258	-1.412	-3.688	-0.009
28	A	28	ASN	0	-0.032	-0.019	4.315	-2.757	-2.452	0.000	-0.039	-0.266	0.000
29	A	29	GLY	0	0.012	0.003	7.672	-0.670	-0.670	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	-0.008	10.382	0.282	0.282	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.012	13.885	-0.141	-0.141	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.002	16.746	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.895	19.925	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.873	-0.921	21.422	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.008	16.954	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.010	12.166	0.100	0.100	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.030	13.085	-0.205	-0.205	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.003	-0.003	7.697	0.340	0.340	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.054	0.035	4.770	-0.164	0.003	-0.001	-0.021	-0.145	0.000
40	A	40	ARG	1	0.839	0.891	6.484	1.721	1.721	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.006	-0.008	2.264	-4.115	-1.630	10.907	-2.686	-10.705	-0.008
42	A	42	VAL	0	-0.031	-0.027	3.316	-5.582	-3.050	1.508	-1.231	-2.810	-0.014
43	A	43	ILE	0	-0.040	-0.034	4.686	0.279	0.493	-0.001	-0.010	-0.203	0.000
44	A	44	CYS	0	-0.038	0.009	2.565	-1.714	-3.001	6.869	-1.622	-3.960	-0.011
45	A	45	THR	0	-0.027	-0.027	4.494	-0.762	-0.304	0.001	-0.086	-0.373	0.000
46	A	46	SER	0	-0.040	-0.037	5.622	0.476	0.476	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.886	-0.928	6.491	-0.541	-0.541	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.883	-0.936	5.260	-3.377	-3.377	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.021	-0.006	2.743	-4.924	-2.096	4.740	-1.718	-5.849	0.011
50	A	50	LEU	0	0.013	0.002	3.962	0.213	0.462	0.000	0.202	-0.451	0.000
51	A	51	ASN	0	-0.059	-0.026	5.367	-0.211	-0.155	-0.001	0.000	-0.055	0.000
52	A	52	PRO	0	0.038	0.053	3.013	-0.041	0.447	0.038	-0.079	-0.447	0.000
53	A	53	ASN	0	0.026	0.013	6.106	0.193	0.193	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.046	3.574	-0.929	-0.328	0.022	-0.141	-0.482	0.000
55	A	55	GLU	-1	-0.874	-0.943	8.929	-1.059	-1.059	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.923	12.188	-1.086	-1.086	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.045	6.276	0.078	0.078	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.013	10.413	0.024	0.024	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.015	0.025	12.245	0.140	0.140	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.945	13.226	1.091	1.091	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.960	10.031	2.037	2.037	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.002	14.720	0.120	0.120	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.059	0.029	15.928	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.016	0.038	16.404	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.030	13.298	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.017	10.084	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.029	-0.005	11.366	0.183	0.183	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.057	0.023	11.284	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.002	0.027	13.084	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.031	14.057	0.163	0.163	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.006	16.599	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.041	-0.035	16.696	0.091	0.091	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.001	18.959	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.028	-0.022	14.312	0.111	0.111	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	-0.005	16.655	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.896	0.950	17.840	0.101	0.101	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.010	15.058	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.037	18.451	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	-0.002	19.402	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.011	0.001	15.131	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.007	0.016	16.350	0.036	0.036	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.028	11.344	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.001	-0.002	14.427	0.127	0.127	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.057	-0.035	14.075	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.003	9.238	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.014	0.016	9.563	-0.347	-0.347	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.023	9.158	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.976	12.293	0.679	0.679	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.015	11.144	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.944	0.985	15.501	0.343	0.343	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.014	17.166	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.823	-0.908	19.831	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.008	22.251	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.003	21.951	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.015	19.731	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.009	22.412	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.946	21.690	-0.440	-0.440	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.019	22.413	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.002	21.791	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.922	0.949	24.771	-0.142	-0.142	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.041	21.644	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.973	22.800	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.044	0.021	18.325	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.017	19.945	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.910	16.749	0.426	0.426	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.026	17.053	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.012	20.401	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.005	-0.005	20.533	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	0.002	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.012	20.993	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.051	19.642	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.004	12.985	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.009	16.859	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.016	10.146	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.023	12.811	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.036	9.124	0.121	0.121	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	0.006	8.379	-0.646	-0.646	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.030	0.019	5.567	1.894	1.894	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.015	7.096	-1.180	-1.180	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.019	8.759	-0.588	-0.588	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.041	-0.015	10.853	-0.476	-0.476	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.024	-0.024	11.234	0.496	0.496	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.019	11.058	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	0.001	13.351	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.014	13.761	0.131	0.131	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.008	9.370	-0.188	-0.188	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.001	0.017	15.906	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.009	13.860	0.093	0.093	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.012	16.568	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.029	14.362	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.848	16.532	-0.226	-0.226	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.010	18.772	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.058	0.009	17.634	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.040	16.160	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.012	13.111	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	-0.006	10.033	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.897	0.944	12.006	-0.291	-0.291	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.018	10.011	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.024	10.116	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.041	-0.028	4.608	-0.180	-0.125	-0.001	-0.006	-0.048	0.000
141	A	141	LEU	0	0.039	0.035	6.199	-0.348	-0.348	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.054	0.005	3.565	2.310	3.333	0.028	-0.391	-0.659	0.002
143	A	143	GLY	0	0.023	0.007	1.931	-6.405	-10.879	10.816	-2.829	-3.513	0.033
144	A	144	SER	0	0.019	0.021	2.797	-3.418	-6.446	1.623	3.614	-2.209	0.003
146	A	146	GLY	0	0.039	0.010	3.579	1.472	1.842	0.049	0.447	-0.866	0.000
147	A	147	SER	0	-0.032	-0.012	6.453	-0.423	-0.423	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.005	8.316	-0.596	-0.596	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.025	11.348	0.166	0.166	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.045	13.763	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.007	-0.010	17.420	0.065	0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.019	21.042	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.944	-0.959	23.790	0.132	0.132	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.074	0.035	27.374	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.898	-0.965	27.645	0.175	0.175	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.023	-0.004	24.989	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.010	19.343	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	0.007	21.560	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.071	0.027	15.816	0.048	0.048	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.027	15.989	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.047	0.019	7.856	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.048	8.530	0.075	0.075	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.028	3.198	-1.525	-1.089	0.034	-0.102	-0.367	0.000
164	A	164	HIS	0	-0.045	-0.025	4.767	-1.467	-1.279	-0.001	-0.056	-0.131	0.000
165	A	165	MET	0	0.019	0.005	3.500	-4.397	-2.402	0.220	-0.792	-1.423	-0.002
166	A	166	GLU	-1	-0.892	-0.945	5.130	2.400	2.400	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.043	-0.015	6.276	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.007	8.308	0.236	0.236	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.020	10.313	0.075	0.075	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.017	10.683	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.001	11.233	0.119	0.119	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.015	0.002	6.578	-0.202	-0.202	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.010	8.132	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.014	7.777	-0.370	-0.370	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.001	9.763	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.701	-0.828	12.380	-0.323	-0.323	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.028	13.722	-0.129	-0.129	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.862	-0.899	15.636	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.011	12.879	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	-0.002	13.213	-0.109	-0.109	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.010	0.003	7.192	0.066	0.066	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.031	12.975	0.100	0.100	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.019	13.781	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.021	-0.011	13.288	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.007	0.010	8.896	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	0.003	6.350	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.815	4.396	-3.036	-2.602	0.001	-0.070	-0.365	0.000
188	A	188	ARG	1	0.883	0.913	2.712	-0.883	0.880	0.551	-0.609	-1.705	-0.003
189	A	189	GLN	0	0.021	0.021	2.719	-1.297	-0.042	1.489	-0.474	-2.270	0.001
190	A	190	THR	0	-0.023	-0.019	3.402	0.503	0.548	0.035	0.114	-0.194	0.000
191	A	191	ALA	0	0.011	-0.004	6.795	0.023	0.023	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.026	5.915	0.084	0.084	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.007	0.002	10.184	0.085	0.085	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.013	13.657	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.010	15.238	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.027	-0.005	18.861	0.028	0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.871	19.119	0.178	0.178	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.043	21.602	0.025	0.025	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	0.002	23.555	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.008	21.626	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.005	-0.048	26.175	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.010	28.287	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.000	24.083	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.021	28.051	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.005	29.826	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.038	0.025	30.009	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.011	28.751	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.007	-0.006	30.997	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.042	34.418	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.009	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.019	34.083	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.023	0.012	35.598	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.030	36.137	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.078	-0.067	34.856	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.007	37.943	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.820	-0.897	36.144	0.206	0.206	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.917	0.953	38.880	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.020	36.901	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.001	37.320	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.016	40.797	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.015	42.903	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.942	45.186	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.009	45.279	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.022	45.095	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.034	41.405	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.023	44.050	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.028	37.909	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.068	-0.038	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.738	-0.825	41.024	0.042	0.042	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.008	34.557	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	-0.006	35.885	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.006	36.517	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.009	36.945	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.005	33.123	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.013	32.694	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.917	0.980	32.494	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.037	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.058	-0.016	27.407	0.019	0.019	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.004	27.864	0.017	0.017	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.807	-0.863	26.252	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.017	29.284	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.005	31.870	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.057	0.014	33.251	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.019	-0.003	35.670	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.836	-0.912	33.779	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.008	29.457	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.019	33.946	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.925	37.196	0.034	0.034	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.021	31.138	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.018	32.976	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.022	35.999	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.012	37.029	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.042	0.031	33.388	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.024	0.005	38.065	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.043	-0.030	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.015	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.071	-0.064	39.455	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.021	42.655	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.000	41.594	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.033	42.128	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.024	37.767	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.022	-0.018	39.838	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.784	-0.857	42.023	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.027	37.238	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.025	37.794	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.022	38.869	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.002	39.611	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.003	33.054	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.932	36.907	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.826	-0.908	38.709	0.082	0.082	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.006	35.475	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.017	32.403	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.034	35.904	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.030	-0.010	39.240	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.018	35.935	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.007	-0.002	32.386	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.026	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.009	0.009	36.730	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.953	37.457	-0.141	-0.141	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	-0.007	33.286	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.003	33.136	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.003	31.329	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.010	30.608	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.002	27.466	0.024	0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.032	0.004	29.449	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.076	-0.029	24.780	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.005	29.189	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.757	-0.830	24.319	0.374	0.374	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.833	23.188	0.209	0.209	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.841	-0.926	18.497	0.422	0.422	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.005	22.639	0.039	0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.024	24.274	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.002	26.854	0.012	0.012	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.007	28.061	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.817	24.313	0.282	0.282	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.012	27.652	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.013	30.745	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.931	0.973	25.438	-0.246	-0.246	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.031	0.000	27.262	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.111	-0.057	30.974	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.003	-0.011	34.055	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.052	-0.004	33.257	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.020	30.772	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.933	-0.958	30.086	0.244	0.244	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.003	-0.035	23.043	0.005	0.005	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.064	-0.050	19.872	0.013	0.013	0.000	0.000	0.000	0.000
308	A	516	HOH	0	0.026	0.001	15.859	0.040	0.040	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.020	-0.018	4.550	-1.302	-1.261	-0.001	-0.001	-0.039	0.000
310	A	524	HOH	0	-0.007	-0.027	11.356	-0.073	-0.073	0.000	0.000	0.000	0.000
311	A	525	HOH	0	0.013	0.005	12.166	-0.078	-0.078	0.000	0.000	0.000	0.000
312	A	527	HOH	0	-0.046	-0.039	45.448	0.000	0.000	0.000	0.000	0.000	0.000
313	A	536	HOH	0	0.011	0.001	43.157	0.003	0.003	0.000	0.000	0.000	0.000
314	A	537	HOH	0	0.016	0.001	18.367	0.010	0.010	0.000	0.000	0.000	0.000
315	A	538	HOH	0	-0.015	-0.012	11.875	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	543	HOH	0	-0.034	-0.032	17.420	0.019	0.019	0.000	0.000	0.000	0.000
317	A	545	HOH	0	-0.050	-0.036	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	546	HOH	0	-0.023	-0.017	21.999	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	548	HOH	0	-0.032	-0.023	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	552	HOH	0	-0.025	-0.025	39.754	0.000	0.000	0.000	0.000	0.000	0.000
321	A	554	HOH	0	-0.008	-0.008	12.460	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	556	HOH	0	-0.033	-0.024	20.422	0.008	0.008	0.000	0.000	0.000	0.000
323	A	557	HOH	0	-0.025	-0.023	13.413	0.047	0.047	0.000	0.000	0.000	0.000
324	A	559	HOH	0	-0.005	-0.009	15.908	0.018	0.018	0.000	0.000	0.000	0.000
325	A	561	HOH	0	-0.041	-0.034	16.153	0.016	0.016	0.000	0.000	0.000	0.000
326	A	563	HOH	0	-0.030	-0.019	21.920	0.018	0.018	0.000	0.000	0.000	0.000
327	A	565	HOH	0	0.001	0.016	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	566	HOH	0	0.013	0.009	44.558	0.002	0.002	0.000	0.000	0.000	0.000
329	A	567	HOH	0	-0.015	-0.007	22.641	0.018	0.018	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.023	-0.012	26.116	0.006	0.006	0.000	0.000	0.000	0.000
331	A	570	HOH	0	0.013	-0.005	20.741	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	571	HOH	0	-0.016	-0.022	12.657	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	572	HOH	0	-0.040	-0.028	33.065	0.001	0.001	0.000	0.000	0.000	0.000
334	A	573	HOH	0	-0.023	-0.041	26.756	0.009	0.009	0.000	0.000	0.000	0.000
335	A	576	HOH	0	-0.020	-0.036	22.775	0.015	0.015	0.000	0.000	0.000	0.000
336	A	577	HOH	0	-0.003	0.004	20.639	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	578	HOH	0	-0.019	-0.017	20.388	0.000	0.000	0.000	0.000	0.000	0.000
338	A	583	HOH	0	-0.015	-0.011	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	586	HOH	0	-0.024	-0.019	26.312	0.000	0.000	0.000	0.000	0.000	0.000
340	A	587	HOH	0	-0.071	-0.057	42.764	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	596	HOH	0	-0.030	-0.018	35.198	0.008	0.008	0.000	0.000	0.000	0.000
342	A	597	HOH	0	-0.012	-0.012	16.418	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	598	HOH	0	-0.024	-0.021	6.646	-0.200	-0.200	0.000	0.000	0.000	0.000
344	A	603	HOH	0	-0.038	-0.026	12.672	0.025	0.025	0.000	0.000	0.000	0.000
345	A	605	HOH	0	-0.051	-0.036	46.178	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	618	HOH	0	0.030	0.019	11.557	0.013	0.013	0.000	0.000	0.000	0.000
347	A	619	HOH	0	-0.046	-0.029	17.087	0.033	0.033	0.000	0.000	0.000	0.000
348	A	622	HOH	0	0.002	-0.002	19.947	0.008	0.008	0.000	0.000	0.000	0.000
349	A	628	HOH	0	0.045	0.023	43.692	0.003	0.003	0.000	0.000	0.000	0.000
350	A	630	HOH	0	0.017	0.018	22.221	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	634	HOH	0	-0.002	-0.004	28.227	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	642	HOH	0	0.009	-0.009	1.867	-10.776	-14.948	15.649	-6.015	-5.463	-0.002
353	A	645	HOH	0	-0.014	-0.023	17.794	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	647	HOH	0	-0.022	-0.018	25.535	0.007	0.007	0.000	0.000	0.000	0.000
355	A	648	HOH	0	-0.062	-0.048	25.679	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	650	HOH	0	-0.011	-0.014	26.513	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	651	HOH	0	-0.030	-0.023	26.205	0.012	0.012	0.000	0.000	0.000	0.000
358	A	656	HOH	0	-0.033	-0.031	45.079	0.002	0.002	0.000	0.000	0.000	0.000
359	A	661	HOH	0	0.045	0.021	40.929	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	663	HOH	0	0.036	0.024	23.852	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	664	HOH	0	-0.012	-0.016	22.227	0.000	0.000	0.000	0.000	0.000	0.000
362	A	672	HOH	0	-0.013	-0.019	23.385	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	681	HOH	0	-0.005	-0.006	3.138	-2.194	-1.042	0.029	-0.666	-0.514	-0.001
364	A	684	HOH	0	-0.013	-0.010	19.723	0.026	0.026	0.000	0.000	0.000	0.000
365	A	691	HOH	0	0.033	0.014	24.055	0.000	0.000	0.000	0.000	0.000	0.000
366	A	693	HOH	0	0.034	0.026	38.685	0.003	0.003	0.000	0.000	0.000	0.000
367	A	697	HOH	0	-0.023	-0.019	21.506	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	700	HOH	0	-0.018	-0.011	25.247	0.010	0.010	0.000	0.000	0.000	0.000
369	A	702	HOH	0	0.006	-0.001	26.331	0.010	0.010	0.000	0.000	0.000	0.000
370	A	709	HOH	0	0.015	0.004	30.094	0.006	0.006	0.000	0.000	0.000	0.000
371	A	710	HOH	0	-0.007	-0.009	15.103	-0.065	-0.065	0.000	0.000	0.000	0.000
372	A	719	HOH	0	0.034	0.017	43.167	0.003	0.003	0.000	0.000	0.000	0.000
373	A	720	HOH	0	0.023	0.014	8.556	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	729	HOH	0	-0.027	-0.017	24.885	0.010	0.010	0.000	0.000	0.000	0.000
375	A	746	HOH	0	-0.034	-0.015	34.034	0.000	0.000	0.000	0.000	0.000	0.000
376	A	747	HOH	0	0.018	0.007	42.242	0.001	0.001	0.000	0.000	0.000	0.000
377	A	752	HOH	0	-0.011	-0.014	21.513	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	762	HOH	0	-0.051	-0.034	16.156	0.013	0.013	0.000	0.000	0.000	0.000
379	A	772	HOH	0	-0.036	-0.016	26.692	0.010	0.010	0.000	0.000	0.000	0.000
380	A	784	HOH	0	0.016	0.006	31.206	0.002	0.002	0.000	0.000	0.000	0.000
381	A	800	HOH	0	-0.026	-0.022	16.198	0.023	0.023	0.000	0.000	0.000	0.000
382	A	801	HOH	0	-0.041	-0.029	27.124	0.000	0.000	0.000	0.000	0.000	0.000
383	A	803	HOH	0	-0.004	-0.001	21.397	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	804	HOH	0	-0.013	-0.009	26.138	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	806	HOH	0	-0.002	-0.004	12.488	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	812	HOH	0	0.020	0.007	45.701	0.001	0.001	0.000	0.000	0.000	0.000
387	A	813	HOH	0	0.020	0.005	20.494	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	822	HOH	0	-0.008	-0.003	5.556	-0.206	-0.206	0.000	0.000	0.000	0.000
389	A	827	HOH	0	0.010	0.002	30.316	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	836	HOH	0	0.000	0.000	47.374	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:404:T2V )