FMO DATABASE

FMODB ID: 63V1Z

Calculation Name: 5RFG-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[(3s)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-phenylacetamide

ligand 3-letter code: T6V

PDB ID: 5RFG

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	528
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5296631.641979
FMO2-HF: Nuclear repulsion	5157402.403789
FMO2-HF: Total energy	-139229.23819
FMO2-MP2: Total energy	-139616.676372

3D Structure

Snapshot

Ligand structure

T6V

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.
-50.3920	-37.4161	37.8489	-15.1138	-35.7110	0.0307

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T6V )

Summations of interaction energy for fragment #305(A:404:T6V )

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.
-54.12	-39.781	40.066	-17.1	-37.296	-0.044

Interaction energy analysis for fragmet #305(A:404:T6V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.132 / q_NPA : -0.136

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	0.819	0.894	38.114	-0.016	-0.016	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.042	0.044	35.406	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.049	0.024	30.201	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.964	26.799	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.844	0.931	22.826	0.110	0.110	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.002	24.496	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.028	20.158	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.010	21.746	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.001	21.636	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.015	17.958	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.030	19.376	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.909	21.061	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.013	15.585	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.774	-0.843	16.433	0.328	0.328	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.021	16.791	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.003	16.870	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.060	0.018	10.806	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.000	11.546	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	0.013	6.945	0.082	0.082	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.004	-0.015	7.397	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.014	6.216	-0.550	-0.550	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.017	6.921	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.013	7.214	0.101	0.101	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.023	0.002	5.434	-0.374	-0.374	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.014	0.031	2.195	2.516	4.409	3.848	-1.519	-4.221	0.012
26	A	26	THR	0	0.012	0.009	2.228	-4.635	-3.096	0.951	-0.520	-1.970	0.006
27	A	27	LEU	0	-0.049	0.003	2.233	-7.310	-4.489	4.408	-2.419	-4.810	-0.028
28	A	28	ASN	0	0.000	-0.014	3.520	-0.247	0.197	0.024	-0.023	-0.444	-0.001
29	A	29	GLY	0	0.006	-0.002	6.918	-0.672	-0.672	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	-0.007	10.117	0.261	0.261	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.018	13.642	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.008	16.526	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.729	-0.827	19.829	-0.272	-0.272	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.748	-0.821	21.505	-0.224	-0.224	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.019	17.282	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.012	12.731	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.023	13.347	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	0.002	8.025	0.286	0.286	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.022	4.860	0.246	0.246	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.905	6.767	2.187	2.187	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.026	-0.016	2.394	-5.309	-4.031	7.424	-2.961	-5.740	-0.012
42	A	42	VAL	0	-0.003	-0.006	2.495	-6.264	-4.322	1.166	-1.126	-1.981	-0.016
43	A	43	ILE	0	-0.023	-0.010	4.074	1.015	1.215	-0.001	-0.003	-0.195	0.000
44	A	44	CYS	0	-0.084	-0.019	3.210	1.338	1.844	0.026	-0.104	-0.428	0.000
45	A	45	THR	0	0.042	0.025	3.463	-1.568	-0.600	0.027	-0.317	-0.678	-0.002
46	A	46	SER	0	0.005	-0.043	3.465	-2.720	-1.778	0.031	-0.388	-0.585	-0.002
47	A	47	GLU	-1	-0.847	-0.907	4.382	-0.501	-0.375	0.000	-0.012	-0.113	0.000
48	A	48	ASP	-1	-0.765	-0.853	5.372	-1.919	-1.919	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	0.001	2.461	-1.432	-0.461	1.932	-0.615	-2.287	0.003
50	A	50	LEU	0	0.016	0.029	5.308	0.261	0.296	-0.001	-0.002	-0.031	0.000
51	A	51	ASN	0	-0.086	-0.045	8.996	0.299	0.299	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.043	6.920	0.305	0.305	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.027	9.374	0.051	0.051	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.054	-0.021	6.468	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.856	-0.929	11.353	-0.982	-0.982	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.928	14.664	-0.724	-0.724	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.034	8.040	0.147	0.147	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.005	11.317	0.089	0.089	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.021	12.782	0.152	0.152	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.810	0.899	13.541	0.738	0.738	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.844	0.940	8.763	1.040	1.040	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	-0.007	13.923	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.024	-0.006	15.280	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.058	0.038	16.460	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.018	12.599	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.020	9.373	0.067	0.067	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.019	10.817	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.019	10.612	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	0.015	11.746	0.077	0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.026	12.683	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.020	14.843	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.018	14.916	0.086	0.086	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.012	17.285	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.007	12.805	0.058	0.058	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.005	16.315	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.821	0.912	17.251	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.013	15.398	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.020	-0.012	18.826	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	0.007	19.454	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.045	-0.011	14.571	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.018	15.991	0.050	0.050	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.022	12.639	-0.219	-0.219	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.030	14.658	0.161	0.161	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.028	14.640	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	0.003	10.090	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.007	9.585	-0.510	-0.510	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.013	8.946	0.166	0.166	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.871	0.942	12.149	0.770	0.770	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.021	11.471	0.065	0.065	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.891	0.967	15.729	0.312	0.312	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.007	17.531	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.774	-0.853	20.349	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.008	0.015	22.264	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.060	0.016	22.062	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.010	19.311	0.087	0.087	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.029	22.012	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.859	0.932	20.228	-0.239	-0.239	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	0.006	22.203	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	0.018	22.018	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.874	0.904	24.882	0.070	0.070	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.052	21.365	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.980	22.998	0.248	0.248	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.014	18.279	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.016	20.114	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.888	16.683	0.927	0.927	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.021	17.885	0.065	0.065	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.060	0.039	20.896	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.044	0.027	21.449	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.009	22.362	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.003	0.013	22.452	0.055	0.055	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.042	21.300	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.001	14.431	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.031	18.498	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.009	11.825	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.009	0.008	13.651	0.084	0.084	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.049	9.952	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.071	-0.013	8.728	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.012	5.964	0.817	0.817	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	-0.009	5.587	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.014	7.253	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.044	-0.007	9.817	-0.245	-0.245	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.034	11.437	0.231	0.231	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.040	-0.007	11.415	0.039	0.039	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.000	13.705	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	-0.003	14.397	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.016	0.021	11.166	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.016	17.489	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.012	0.014	16.216	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.016	18.604	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.042	15.025	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.831	17.737	0.513	0.513	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.009	19.937	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.084	-0.004	18.523	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.018	0.000	16.973	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.015	0.008	14.104	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.005	11.829	0.129	0.129	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.915	0.961	13.434	0.317	0.317	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.016	12.270	0.102	0.102	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.030	11.961	0.085	0.085	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.010	-0.005	6.620	0.048	0.048	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	6.823	-0.526	-0.526	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.067	0.029	2.476	-8.761	-5.237	3.192	-2.311	-4.405	-0.024
143	A	143	GLY	0	0.034	0.010	1.888	-5.549	-9.484	14.558	-5.181	-5.442	0.033
144	A	144	SER	0	0.023	0.010	3.153	-1.773	-3.973	0.218	3.393	-1.412	0.003
146	A	146	GLY	0	0.063	0.015	4.001	-0.122	1.135	0.004	-0.665	-0.596	-0.001
147	A	147	SER	0	-0.043	-0.022	6.946	0.312	0.312	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.025	8.909	-0.511	-0.511	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.030	12.337	0.167	0.167	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.015	-0.027	15.080	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.009	18.666	0.057	0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.026	-0.013	22.180	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.902	-0.932	24.973	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.055	0.033	28.620	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.827	-0.896	28.582	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.014	25.910	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.007	20.169	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.003	22.259	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.009	16.531	0.014	0.014	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.025	0.010	17.154	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.015	9.295	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.042	8.182	0.109	0.109	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.024	5.350	-0.604	-0.604	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.029	-0.015	4.509	-1.429	-1.350	-0.001	-0.015	-0.063	0.000
165	A	165	MET	0	-0.005	0.012	3.559	-3.860	-3.271	0.045	-0.325	-0.308	-0.002
166	A	166	GLU	-1	-0.782	-0.848	5.673	-0.382	-0.382	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.007	0.013	7.333	-0.302	-0.302	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.010	10.596	0.197	0.197	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.004	0.020	12.559	0.134	0.134	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.008	11.324	0.181	0.181	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.006	12.346	0.200	0.200	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.021	7.953	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.008	8.688	0.321	0.321	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.001	8.240	-0.650	-0.650	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.012	9.873	0.111	0.111	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.735	-0.845	12.149	-0.963	-0.963	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.004	-0.009	13.309	-0.185	-0.185	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.822	-0.834	15.222	-0.635	-0.635	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.037	0.025	12.662	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.001	13.233	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.000	8.173	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.008	13.725	0.248	0.248	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.067	0.026	14.925	-0.116	-0.116	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.013	0.010	16.742	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.019	11.742	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.058	0.033	12.123	0.111	0.111	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.702	-0.771	7.261	-3.306	-3.306	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.830	0.889	7.584	1.578	1.578	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.044	0.029	5.324	-0.702	-0.702	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.001	-0.002	7.802	0.469	0.469	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	-0.003	11.663	-0.085	-0.085	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.053	0.039	10.589	0.264	0.264	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.003	14.360	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.015	16.064	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.035	0.017	17.662	0.067	0.067	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.055	0.030	21.024	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.792	-0.855	20.002	-0.559	-0.559	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.025	22.479	0.034	0.034	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.006	24.662	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.003	22.983	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.040	27.517	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.007	29.897	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.008	25.821	0.029	0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.026	29.678	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.012	0.008	31.531	0.020	0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.016	31.763	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.007	30.751	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	-0.002	32.871	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.042	36.227	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.009	34.120	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.006	36.074	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.030	0.013	37.469	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.037	-0.004	38.283	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.037	36.608	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.010	0.027	39.353	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.778	-0.846	37.860	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.911	0.940	40.855	0.026	0.026	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.009	0.013	38.588	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.016	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.036	0.041	42.542	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.010	44.607	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.965	47.211	0.055	0.055	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	0.001	46.763	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.001	46.567	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.051	42.617	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.042	0.021	45.380	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.029	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	0.012	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.679	-0.765	42.173	-0.148	-0.148	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.019	0.013	35.908	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.005	36.985	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.011	37.484	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	0.008	38.124	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.008	34.229	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.008	33.735	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.936	0.985	33.769	0.167	0.167	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.013	33.376	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	0.015	28.629	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.050	0.028	28.977	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.814	-0.843	27.352	-0.413	-0.413	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.010	30.272	0.024	0.024	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.003	33.138	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.020	-0.013	34.520	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.050	0.025	36.979	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.774	-0.848	35.241	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.040	-0.003	30.712	0.024	0.024	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	0.005	35.328	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.774	-0.838	38.596	-0.164	-0.164	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.027	-0.003	32.610	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.020	0.009	34.599	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.050	0.036	37.681	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.046	-0.027	38.293	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.027	35.143	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.001	39.812	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	-0.017	42.592	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.059	-0.025	40.300	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.076	-0.065	41.343	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.017	44.410	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.039	-0.008	43.665	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.051	0.030	43.963	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.036	0.007	39.336	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.005	41.251	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.749	-0.831	43.560	-0.099	-0.099	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.017	38.991	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.036	39.282	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.003	0.011	40.353	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.010	40.905	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.003	0.005	34.471	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.898	0.944	38.453	0.131	0.131	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.906	40.062	-0.109	-0.109	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.002	0.008	37.131	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.012	34.008	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.017	0.020	37.139	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	0.003	40.355	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.026	37.218	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.015	34.271	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.041	-0.018	38.496	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.019	38.408	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.959	39.324	0.062	0.062	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.022	34.891	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	0.002	35.011	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.002	33.031	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.000	0.013	32.274	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.028	28.930	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	0.000	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.013	26.661	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.016	30.873	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.719	-0.775	26.284	-0.120	-0.120	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.805	24.628	-0.306	-0.306	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.731	-0.825	20.395	-0.376	-0.376	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.009	0.004	24.515	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.010	25.894	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	0.002	28.541	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.006	29.492	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.706	-0.780	26.069	-0.181	-0.181	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.008	29.295	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.014	32.508	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.913	0.979	27.138	0.155	0.155	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.009	28.767	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.038	32.284	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.043	35.575	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	-0.003	34.131	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.039	-0.027	32.309	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.839	-0.893	30.976	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.046	-0.041	15.116	0.035	0.035	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.004	-0.038	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	505	HOH	0	0.007	-0.003	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	506	HOH	0	-0.054	-0.045	39.331	0.002	0.002	0.000	0.000	0.000	0.000
310	A	507	HOH	0	-0.027	-0.023	20.089	0.017	0.017	0.000	0.000	0.000	0.000
311	A	508	HOH	0	-0.035	-0.030	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	509	HOH	0	-0.024	-0.025	25.379	0.008	0.008	0.000	0.000	0.000	0.000
313	A	510	HOH	0	-0.021	-0.032	36.240	0.005	0.005	0.000	0.000	0.000	0.000
314	A	511	HOH	0	-0.030	-0.024	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	512	HOH	0	-0.021	-0.023	25.677	0.012	0.012	0.000	0.000	0.000	0.000
316	A	513	HOH	0	-0.025	-0.017	23.610	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	514	HOH	0	-0.042	-0.034	3.539	-0.115	0.109	0.003	-0.082	-0.145	0.000
318	A	516	HOH	0	-0.022	-0.023	9.684	0.044	0.044	0.000	0.000	0.000	0.000
319	A	518	HOH	0	-0.045	-0.045	20.335	0.017	0.017	0.000	0.000	0.000	0.000
320	A	519	HOH	0	-0.025	-0.021	31.365	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	520	HOH	0	0.015	-0.003	30.893	0.003	0.003	0.000	0.000	0.000	0.000
322	A	521	HOH	0	-0.009	0.004	10.239	0.200	0.200	0.000	0.000	0.000	0.000
323	A	522	HOH	0	-0.006	-0.023	11.736	-0.089	-0.089	0.000	0.000	0.000	0.000
324	A	523	HOH	0	-0.008	-0.007	16.534	0.006	0.006	0.000	0.000	0.000	0.000
325	A	524	HOH	0	-0.032	-0.039	21.374	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	525	HOH	0	-0.015	-0.025	46.257	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	528	HOH	0	-0.024	-0.030	14.620	0.065	0.065	0.000	0.000	0.000	0.000
328	A	529	HOH	0	-0.003	0.015	16.320	0.028	0.028	0.000	0.000	0.000	0.000
329	A	531	HOH	0	-0.019	-0.028	24.846	0.012	0.012	0.000	0.000	0.000	0.000
330	A	532	HOH	0	-0.036	-0.029	32.113	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	533	HOH	0	-0.023	-0.009	27.225	0.008	0.008	0.000	0.000	0.000	0.000
332	A	534	HOH	0	-0.017	-0.018	40.888	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	535	HOH	0	-0.030	-0.034	48.206	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	537	HOH	0	-0.006	-0.015	8.666	0.057	0.057	0.000	0.000	0.000	0.000
335	A	540	HOH	0	-0.054	-0.052	44.448	0.001	0.001	0.000	0.000	0.000	0.000
336	A	543	HOH	0	-0.018	-0.027	12.961	-0.096	-0.096	0.000	0.000	0.000	0.000
337	A	544	HOH	0	-0.058	-0.042	41.818	0.002	0.002	0.000	0.000	0.000	0.000
338	A	545	HOH	0	-0.028	-0.026	43.548	0.001	0.001	0.000	0.000	0.000	0.000
339	A	546	HOH	0	-0.022	-0.018	16.897	0.002	0.002	0.000	0.000	0.000	0.000
340	A	547	HOH	0	0.014	-0.011	42.581	0.002	0.002	0.000	0.000	0.000	0.000
341	A	549	HOH	0	-0.010	-0.021	15.430	0.010	0.010	0.000	0.000	0.000	0.000
342	A	550	HOH	0	-0.025	-0.020	23.645	0.013	0.013	0.000	0.000	0.000	0.000
343	A	551	HOH	0	-0.049	-0.038	43.031	0.000	0.000	0.000	0.000	0.000	0.000
344	A	552	HOH	0	-0.033	-0.026	46.529	0.002	0.002	0.000	0.000	0.000	0.000
345	A	553	HOH	0	-0.028	-0.020	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	559	HOH	0	0.034	0.022	15.696	0.010	0.010	0.000	0.000	0.000	0.000
347	A	560	HOH	0	-0.013	-0.007	20.981	-0.029	-0.029	0.000	0.000	0.000	0.000
348	A	563	HOH	0	-0.012	-0.010	16.826	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	564	HOH	0	-0.028	-0.050	28.616	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	565	HOH	0	-0.010	-0.009	20.180	0.015	0.015	0.000	0.000	0.000	0.000
351	A	566	HOH	0	-0.019	-0.015	38.336	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	568	HOH	0	-0.032	-0.031	20.420	0.009	0.009	0.000	0.000	0.000	0.000
353	A	569	HOH	0	-0.033	-0.027	36.974	0.002	0.002	0.000	0.000	0.000	0.000
354	A	571	HOH	0	-0.021	-0.033	43.901	0.003	0.003	0.000	0.000	0.000	0.000
355	A	573	HOH	0	-0.010	-0.008	22.871	0.018	0.018	0.000	0.000	0.000	0.000
356	A	575	HOH	0	-0.046	-0.052	17.821	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	576	HOH	0	0.003	-0.002	10.723	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	577	HOH	0	-0.059	-0.056	23.936	0.008	0.008	0.000	0.000	0.000	0.000
359	A	578	HOH	0	-0.024	-0.027	39.648	0.003	0.003	0.000	0.000	0.000	0.000
360	A	579	HOH	0	-0.012	-0.012	46.857	0.000	0.000	0.000	0.000	0.000	0.000
361	A	580	HOH	0	-0.009	-0.003	25.877	0.006	0.006	0.000	0.000	0.000	0.000
362	A	581	HOH	0	-0.028	-0.015	17.623	0.025	0.025	0.000	0.000	0.000	0.000
363	A	583	HOH	0	-0.015	-0.015	26.846	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	584	HOH	0	-0.046	-0.032	46.671	0.002	0.002	0.000	0.000	0.000	0.000
365	A	586	HOH	0	0.006	-0.008	27.412	0.010	0.010	0.000	0.000	0.000	0.000
366	A	587	HOH	0	-0.028	-0.026	20.771	0.019	0.019	0.000	0.000	0.000	0.000
367	A	589	HOH	0	0.013	-0.002	18.146	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	591	HOH	0	-0.026	-0.023	16.751	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	592	HOH	0	-0.015	-0.016	25.992	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	594	HOH	0	-0.038	-0.032	24.288	0.006	0.006	0.000	0.000	0.000	0.000
371	A	595	HOH	0	-0.006	-0.020	17.172	0.048	0.048	0.000	0.000	0.000	0.000
372	A	598	HOH	0	-0.012	-0.014	29.004	0.003	0.003	0.000	0.000	0.000	0.000
373	A	599	HOH	0	0.015	0.007	18.029	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	600	HOH	0	0.008	0.002	14.830	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	601	HOH	0	-0.015	-0.010	16.883	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	602	HOH	0	-0.030	-0.030	7.787	-0.395	-0.395	0.000	0.000	0.000	0.000
377	A	603	HOH	0	-0.071	-0.053	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	607	HOH	0	-0.033	-0.029	15.928	0.056	0.056	0.000	0.000	0.000	0.000
379	A	608	HOH	0	-0.005	-0.022	20.433	0.003	0.003	0.000	0.000	0.000	0.000
380	A	609	HOH	0	-0.005	-0.003	24.598	0.001	0.001	0.000	0.000	0.000	0.000
381	A	610	HOH	0	-0.050	-0.036	26.894	0.004	0.004	0.000	0.000	0.000	0.000
382	A	611	HOH	0	-0.043	-0.046	23.494	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	612	HOH	0	0.005	-0.009	12.964	-0.096	-0.096	0.000	0.000	0.000	0.000
384	A	615	HOH	0	-0.046	-0.041	5.708	0.130	0.130	0.000	0.000	0.000	0.000
385	A	616	HOH	0	0.010	-0.002	45.582	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	617	HOH	0	-0.047	-0.031	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	619	HOH	0	-0.003	-0.014	26.467	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	624	HOH	0	-0.022	-0.031	37.260	0.004	0.004	0.000	0.000	0.000	0.000
389	A	626	HOH	0	-0.004	0.004	34.722	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	629	HOH	0	0.020	0.010	21.738	-0.020	-0.020	0.000	0.000	0.000	0.000
391	A	632	HOH	0	0.037	0.008	44.451	0.000	0.000	0.000	0.000	0.000	0.000
392	A	633	HOH	0	-0.008	-0.005	23.168	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	634	HOH	0	-0.037	-0.034	27.705	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	635	HOH	0	-0.004	-0.007	36.649	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	637	HOH	0	0.008	-0.006	40.930	0.003	0.003	0.000	0.000	0.000	0.000
396	A	638	HOH	0	-0.012	-0.016	17.958	0.033	0.033	0.000	0.000	0.000	0.000
397	A	639	HOH	0	-0.024	-0.024	34.629	0.007	0.007	0.000	0.000	0.000	0.000
398	A	640	HOH	0	-0.013	-0.014	26.086	0.006	0.006	0.000	0.000	0.000	0.000
399	A	641	HOH	0	-0.016	-0.032	6.991	-0.278	-0.278	0.000	0.000	0.000	0.000
400	A	642	HOH	0	-0.024	-0.030	17.292	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	644	HOH	0	-0.002	-0.004	16.972	-0.034	-0.034	0.000	0.000	0.000	0.000
402	A	646	HOH	0	-0.040	-0.032	40.430	0.002	0.002	0.000	0.000	0.000	0.000
403	A	647	HOH	0	-0.036	-0.026	35.811	0.002	0.002	0.000	0.000	0.000	0.000
404	A	648	HOH	0	0.029	0.013	31.190	0.004	0.004	0.000	0.000	0.000	0.000
405	A	649	HOH	0	-0.017	-0.021	19.438	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	650	HOH	0	0.008	-0.004	22.909	0.007	0.007	0.000	0.000	0.000	0.000
407	A	651	HOH	0	0.021	0.023	36.590	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	659	HOH	0	0.023	0.013	11.095	-0.111	-0.111	0.000	0.000	0.000	0.000
409	A	660	HOH	0	-0.003	-0.009	14.669	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	662	HOH	0	0.005	-0.010	25.053	0.007	0.007	0.000	0.000	0.000	0.000
411	A	663	HOH	0	0.027	0.021	13.907	0.014	0.014	0.000	0.000	0.000	0.000
412	A	666	HOH	0	-0.034	-0.020	31.923	0.006	0.006	0.000	0.000	0.000	0.000
413	A	667	HOH	0	-0.009	-0.006	8.005	0.222	0.222	0.000	0.000	0.000	0.000
414	A	668	HOH	0	-0.017	-0.018	15.587	0.016	0.016	0.000	0.000	0.000	0.000
415	A	669	HOH	0	-0.023	-0.012	5.225	-0.585	-0.585	0.000	0.000	0.000	0.000
416	A	670	HOH	0	0.001	-0.004	16.915	-0.020	-0.020	0.000	0.000	0.000	0.000
417	A	672	HOH	0	-0.010	-0.012	33.813	0.000	0.000	0.000	0.000	0.000	0.000
418	A	674	HOH	0	-0.024	-0.014	17.311	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	676	HOH	0	0.004	0.001	38.675	0.004	0.004	0.000	0.000	0.000	0.000
420	A	679	HOH	0	-0.009	-0.024	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	680	HOH	0	0.019	0.016	21.867	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	682	HOH	0	-0.013	-0.016	26.161	0.009	0.009	0.000	0.000	0.000	0.000
423	A	683	HOH	0	-0.005	0.005	24.564	0.013	0.013	0.000	0.000	0.000	0.000
424	A	684	HOH	0	0.030	0.012	24.593	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	685	HOH	0	0.010	0.004	15.173	-0.064	-0.064	0.000	0.000	0.000	0.000
426	A	686	HOH	0	-0.038	-0.029	10.536	-0.068	-0.068	0.000	0.000	0.000	0.000
427	A	687	HOH	0	-0.051	-0.040	25.399	0.010	0.010	0.000	0.000	0.000	0.000
428	A	688	HOH	0	-0.046	-0.037	21.229	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	690	HOH	0	0.001	-0.035	11.517	0.052	0.052	0.000	0.000	0.000	0.000
430	A	691	HOH	0	-0.011	-0.025	31.237	0.004	0.004	0.000	0.000	0.000	0.000
431	A	692	HOH	0	0.034	0.019	18.919	0.019	0.019	0.000	0.000	0.000	0.000
432	A	693	HOH	0	-0.056	-0.044	46.353	0.002	0.002	0.000	0.000	0.000	0.000
433	A	694	HOH	0	-0.023	-0.021	44.775	0.001	0.001	0.000	0.000	0.000	0.000
434	A	696	HOH	0	-0.015	-0.023	34.971	0.000	0.000	0.000	0.000	0.000	0.000
435	A	697	HOH	0	-0.018	-0.010	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	698	HOH	0	-0.006	-0.011	43.572	0.004	0.004	0.000	0.000	0.000	0.000
437	A	699	HOH	0	-0.040	-0.032	26.057	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	700	HOH	0	0.031	0.001	24.580	0.013	0.013	0.000	0.000	0.000	0.000
439	A	701	HOH	0	-0.011	-0.011	19.487	0.014	0.014	0.000	0.000	0.000	0.000
440	A	703	HOH	0	0.010	-0.003	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	707	HOH	0	-0.046	-0.032	7.629	0.214	0.214	0.000	0.000	0.000	0.000
442	A	709	HOH	0	-0.005	-0.010	30.208	0.001	0.001	0.000	0.000	0.000	0.000
443	A	710	HOH	0	-0.015	-0.018	20.707	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	711	HOH	0	-0.018	-0.012	21.783	0.014	0.014	0.000	0.000	0.000	0.000
445	A	712	HOH	0	0.000	-0.009	20.862	0.015	0.015	0.000	0.000	0.000	0.000
446	A	713	HOH	0	-0.002	-0.008	28.380	0.002	0.002	0.000	0.000	0.000	0.000
447	A	714	HOH	0	0.010	-0.007	17.421	0.027	0.027	0.000	0.000	0.000	0.000
448	A	715	HOH	0	-0.008	-0.011	2.499	-2.519	-1.483	2.213	-1.885	-1.363	-0.013
449	A	717	HOH	0	-0.022	-0.021	46.083	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	719	HOH	0	-0.026	-0.018	28.269	-0.011	-0.011	0.000	0.000	0.000	0.000
451	A	721	HOH	0	-0.005	-0.017	44.337	0.003	0.003	0.000	0.000	0.000	0.000
452	A	722	HOH	0	0.024	0.011	19.791	-0.015	-0.015	0.000	0.000	0.000	0.000
453	A	723	HOH	0	-0.021	-0.016	19.959	-0.023	-0.023	0.000	0.000	0.000	0.000
454	A	724	HOH	0	-0.027	-0.016	3.838	0.586	0.646	0.000	-0.018	-0.042	0.000
455	A	725	HOH	0	-0.038	-0.032	26.590	0.001	0.001	0.000	0.000	0.000	0.000
456	A	727	HOH	0	-0.060	-0.047	22.877	0.008	0.008	0.000	0.000	0.000	0.000
457	A	729	HOH	0	-0.027	-0.018	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	730	HOH	0	0.053	0.029	34.728	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	731	HOH	0	0.027	0.020	26.733	0.000	0.000	0.000	0.000	0.000	0.000
460	A	732	HOH	0	0.022	0.013	19.655	-0.036	-0.036	0.000	0.000	0.000	0.000
461	A	734	HOH	0	-0.005	-0.014	21.356	-0.014	-0.014	0.000	0.000	0.000	0.000
462	A	735	HOH	0	-0.027	-0.016	9.909	-0.167	-0.167	0.000	0.000	0.000	0.000
463	A	736	HOH	0	-0.001	0.001	21.538	-0.018	-0.018	0.000	0.000	0.000	0.000
464	A	737	HOH	0	-0.019	-0.013	41.081	0.004	0.004	0.000	0.000	0.000	0.000
465	A	738	HOH	0	-0.045	-0.029	30.773	0.007	0.007	0.000	0.000	0.000	0.000
466	A	739	HOH	0	-0.030	-0.023	19.423	-0.023	-0.023	0.000	0.000	0.000	0.000
467	A	740	HOH	0	-0.008	-0.015	24.623	-0.018	-0.018	0.000	0.000	0.000	0.000
468	A	742	HOH	0	-0.041	-0.031	7.780	0.192	0.192	0.000	0.000	0.000	0.000
469	A	743	HOH	0	-0.031	-0.031	19.644	0.016	0.016	0.000	0.000	0.000	0.000
470	A	748	HOH	0	-0.004	-0.013	6.619	-0.556	-0.556	0.000	0.000	0.000	0.000
471	A	749	HOH	0	0.001	-0.001	15.373	-0.027	-0.027	0.000	0.000	0.000	0.000
472	A	750	HOH	0	0.017	0.004	44.007	0.001	0.001	0.000	0.000	0.000	0.000
473	A	753	HOH	0	-0.026	-0.022	17.048	0.031	0.031	0.000	0.000	0.000	0.000
474	A	754	HOH	0	0.006	0.002	12.054	-0.018	-0.018	0.000	0.000	0.000	0.000
475	A	755	HOH	0	-0.064	-0.047	26.169	0.004	0.004	0.000	0.000	0.000	0.000
476	A	757	HOH	0	-0.019	-0.014	5.650	-0.427	-0.427	0.000	0.000	0.000	0.000
477	A	758	HOH	0	-0.035	-0.026	25.241	0.011	0.011	0.000	0.000	0.000	0.000
478	A	762	HOH	0	0.005	-0.004	51.272	0.001	0.001	0.000	0.000	0.000	0.000
479	A	763	HOH	0	0.011	0.002	19.476	-0.011	-0.011	0.000	0.000	0.000	0.000
480	A	764	HOH	0	0.008	-0.009	20.335	-0.009	-0.009	0.000	0.000	0.000	0.000
481	A	765	HOH	0	-0.013	-0.007	30.027	0.011	0.011	0.000	0.000	0.000	0.000
482	A	766	HOH	0	-0.014	-0.017	22.846	0.014	0.014	0.000	0.000	0.000	0.000
483	A	767	HOH	0	-0.044	-0.033	22.458	0.012	0.012	0.000	0.000	0.000	0.000
484	A	769	HOH	0	0.033	0.023	21.382	0.009	0.009	0.000	0.000	0.000	0.000
485	A	770	HOH	0	-0.030	-0.017	26.268	0.011	0.011	0.000	0.000	0.000	0.000
486	A	771	HOH	0	-0.024	-0.025	24.667	0.002	0.002	0.000	0.000	0.000	0.000
487	A	772	HOH	0	-0.004	-0.007	23.089	-0.009	-0.009	0.000	0.000	0.000	0.000
488	A	773	HOH	0	-0.015	-0.011	27.896	0.008	0.008	0.000	0.000	0.000	0.000
489	A	774	HOH	0	-0.038	-0.026	15.564	-0.024	-0.024	0.000	0.000	0.000	0.000
490	A	775	HOH	0	-0.028	-0.024	38.151	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	779	HOH	0	-0.048	-0.025	14.649	0.044	0.044	0.000	0.000	0.000	0.000
492	A	781	HOH	0	0.017	0.016	21.125	0.012	0.012	0.000	0.000	0.000	0.000
493	A	782	HOH	0	-0.031	-0.029	28.677	0.011	0.011	0.000	0.000	0.000	0.000
494	A	783	HOH	0	0.002	0.007	4.778	-0.094	-0.054	-0.001	-0.002	-0.037	0.000
495	A	784	HOH	0	0.015	0.006	20.106	-0.026	-0.026	0.000	0.000	0.000	0.000
496	A	785	HOH	0	-0.021	-0.021	11.787	0.077	0.077	0.000	0.000	0.000	0.000
497	A	786	HOH	0	-0.009	-0.004	16.938	-0.055	-0.055	0.000	0.000	0.000	0.000
498	A	787	HOH	0	-0.022	-0.018	34.158	0.006	0.006	0.000	0.000	0.000	0.000
499	A	788	HOH	0	-0.009	-0.013	21.587	0.017	0.017	0.000	0.000	0.000	0.000
500	A	789	HOH	0	0.003	-0.007	29.487	0.004	0.004	0.000	0.000	0.000	0.000
501	A	790	HOH	0	-0.021	-0.019	29.902	0.007	0.007	0.000	0.000	0.000	0.000
502	A	793	HOH	0	-0.048	-0.033	28.438	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	794	HOH	0	0.013	0.005	14.944	-0.082	-0.082	0.000	0.000	0.000	0.000
504	A	796	HOH	0	-0.032	-0.024	19.420	0.002	0.002	0.000	0.000	0.000	0.000
505	A	797	HOH	0	0.006	0.000	44.538	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	798	HOH	0	-0.008	-0.010	28.346	0.009	0.009	0.000	0.000	0.000	0.000
507	A	800	HOH	0	0.002	0.001	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	801	HOH	0	-0.007	-0.001	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	809	HOH	0	0.006	-0.001	27.439	-0.013	-0.013	0.000	0.000	0.000	0.000
510	A	810	HOH	0	0.009	0.010	39.719	0.003	0.003	0.000	0.000	0.000	0.000
511	A	811	HOH	0	-0.009	-0.013	26.927	0.008	0.008	0.000	0.000	0.000	0.000
512	A	812	HOH	0	-0.028	-0.025	12.258	0.031	0.031	0.000	0.000	0.000	0.000
513	A	813	HOH	0	-0.010	-0.009	5.410	0.069	0.069	0.000	0.000	0.000	0.000
514	A	814	HOH	0	-0.026	-0.023	17.080	-0.036	-0.036	0.000	0.000	0.000	0.000
515	A	816	HOH	0	0.013	0.005	31.881	0.000	0.000	0.000	0.000	0.000	0.000
516	A	817	HOH	0	-0.018	-0.011	43.333	0.003	0.003	0.000	0.000	0.000	0.000
517	A	818	HOH	0	-0.001	-0.006	32.266	0.006	0.006	0.000	0.000	0.000	0.000
518	A	819	HOH	0	-0.002	-0.004	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	820	HOH	0	0.016	0.010	26.813	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	822	HOH	0	0.008	0.004	20.226	0.021	0.021	0.000	0.000	0.000	0.000
521	A	823	HOH	0	-0.010	-0.003	34.139	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	826	HOH	0	0.033	0.025	47.463	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	828	HOH	0	0.011	0.001	25.428	0.008	0.008	0.000	0.000	0.000	0.000
524	A	829	HOH	0	-0.007	-0.016	17.477	-0.023	-0.023	0.000	0.000	0.000	0.000
525	A	830	HOH	0	-0.004	-0.003	44.591	0.003	0.003	0.000	0.000	0.000	0.000
526	A	831	HOH	0	-0.008	-0.005	23.915	-0.014	-0.014	0.000	0.000	0.000	0.000
527	A	832	HOH	0	0.001	0.003	48.919	0.002	0.002	0.000	0.000	0.000	0.000
528	A	834	HOH	0	0.002	-0.003	26.738	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T6V )