FMO DATABASE

FMODB ID: YQ862

Calculation Name: 6YNQ-A-Xray146

Preferred Name:

Target Type:

Ligand Name: (2~{s})-2-methyl-3,4-dihydro-2~{h}-naphthalen-1-one

ligand 3-letter code: P6N

PDB ID: 6YNQ

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	451
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5002265.946715
FMO2-HF: Nuclear repulsion	4868753.919499
FMO2-HF: Total energy	-133512.027216
FMO2-MP2: Total energy	-133885.925118

3D Structure

Snapshot

Ligand structure

P6N

Ligand Interaction

Ligand binding energy (frag 1-144,146-306 : frag 307)

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.
-42.0205	-28.3073	25.2290	-11.3099	-27.6323	0.0137

Interactive mode: IFIE and PIEDA for fragment #307(A:401:P6N )

Summations of interaction energy for fragment #307(A:401:P6N )

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.
-52.854	-34.364	36.828	-18.213	-37.105	-0.006

Interaction energy analysis for fragmet #307(A:401:P6N )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.025

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	0.813	0.896	34.716	-0.195	-0.195	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.029	0.026	31.476	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.008	26.218	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.967	23.663	-0.306	-0.306	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.974	17.161	-0.699	-0.699	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.008	20.936	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.042	0.026	17.964	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.024	-0.009	19.299	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.002	19.778	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	0.005	17.150	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.032	18.438	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.869	0.925	20.462	-0.320	-0.320	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.032	14.418	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.764	-0.836	16.086	0.493	0.493	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.073	-0.026	17.127	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.025	16.502	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.013	10.428	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.001	13.397	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.030	0.019	11.920	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.007	11.264	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.024	11.280	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.003	12.191	0.100	0.100	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	-0.004	12.849	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.065	-0.017	9.843	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.010	0.010	5.772	0.118	0.118	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.006	-0.021	8.473	0.178	0.178	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.053	-0.021	5.600	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.028	6.033	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.004	8.789	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.011	11.418	0.069	0.069	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.016	13.814	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.008	17.431	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.757	-0.861	20.015	0.199	0.199	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.805	-0.853	22.664	0.109	0.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.007	18.437	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.009	14.449	0.040	0.040	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.039	-0.021	13.822	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	0.002	9.963	0.072	0.072	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.024	5.666	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.910	8.416	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.027	-0.027	3.451	-0.505	0.181	0.011	-0.182	-0.515	0.000
42	A	42	VAL	0	0.039	0.021	7.651	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.088	-0.045	8.837	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.038	-0.006	8.441	0.187	0.187	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.016	-0.014	9.178	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.004	-0.027	6.797	-0.270	-0.270	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.982	-0.986	8.023	-0.792	-0.792	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.688	-0.799	11.155	-0.736	-0.736	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.022	5.728	0.153	0.153	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.013	9.457	0.090	0.090	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.073	-0.059	11.780	0.149	0.149	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.008	0.028	10.880	0.064	0.064	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.020	-0.020	14.072	0.077	0.077	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.032	9.712	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.784	-0.875	15.569	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.898	19.178	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.033	13.460	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.048	-0.026	16.248	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.028	0.039	18.197	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.891	0.952	19.935	0.321	0.321	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.845	0.933	14.266	0.506	0.506	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	-0.003	19.792	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	0.008	20.743	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.039	21.025	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.006	0.015	18.284	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.025	0.028	14.295	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.037	-0.016	16.571	0.049	0.049	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.007	15.907	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.014	16.498	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.040	16.766	0.036	0.036	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.011	18.077	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.020	19.108	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.018	21.730	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.023	19.509	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.013	19.238	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.963	22.110	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	0.007	19.377	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.046	22.623	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.002	23.268	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.042	-0.007	18.891	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.007	19.280	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.007	0.032	15.416	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.046	0.038	16.402	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.060	-0.028	15.645	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.021	10.537	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.006	10.690	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.014	12.525	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.960	14.495	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.009	15.106	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.947	18.684	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	0.002	20.339	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.860	-0.927	23.135	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.013	24.864	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	0.000	24.116	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.004	19.873	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	0.033	23.414	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.869	0.944	21.596	-0.265	-0.265	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.026	22.176	0.040	0.040	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.004	20.891	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.935	0.963	23.904	-0.266	-0.266	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.068	-0.052	20.627	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.877	0.902	21.653	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.017	17.812	0.057	0.057	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.007	18.777	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.905	15.623	-0.436	-0.436	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.016	15.872	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.014	19.172	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.015	19.204	0.052	0.052	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.059	0.036	19.619	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.065	-0.028	20.131	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.033	18.111	0.084	0.084	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.004	11.686	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.002	0.006	15.762	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.017	9.148	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.001	11.564	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.041	8.393	0.152	0.152	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	-0.011	7.934	-0.495	-0.495	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.023	-0.005	5.509	0.724	0.724	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.015	8.799	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.006	0.006	10.392	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.011	12.228	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.024	12.238	0.134	0.134	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.014	11.388	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.003	12.877	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.013	13.024	0.165	0.165	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.001	8.087	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.025	14.617	0.138	0.138	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.029	0.000	12.108	0.137	0.137	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.003	14.725	-0.127	-0.127	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.002	0.041	13.037	0.131	0.131	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.756	0.848	14.489	-0.753	-0.753	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.018	16.924	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.004	15.886	0.073	0.073	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.028	-0.010	15.203	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.005	11.411	0.108	0.108	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.003	8.608	-0.170	-0.170	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.944	9.778	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.037	0.026	8.191	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.012	6.755	-0.512	-0.512	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.008	2.810	-1.700	-0.059	0.409	-0.551	-1.499	0.005
141	A	141	LEU	0	0.054	0.042	2.624	-7.261	-4.323	1.742	-1.592	-3.087	-0.006
142	A	142	ASN	0	0.076	0.033	2.405	-6.910	-1.003	5.418	-3.435	-7.891	-0.005
143	A	143	GLY	0	0.041	0.035	2.522	-0.406	-0.521	0.398	1.210	-1.492	0.000
144	A	144	SER	0	0.012	0.005	3.014	-1.065	1.462	0.380	-1.115	-1.792	-0.002
146	A	146	GLY	0	0.025	0.013	2.920	1.759	-0.586	0.353	2.289	-0.298	0.001
147	A	147	SER	0	-0.055	-0.029	5.584	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.008	7.422	0.243	0.243	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.023	10.209	0.070	0.070	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.034	12.595	-0.155	-0.155	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.039	0.003	16.262	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.005	19.850	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.866	-0.931	22.683	0.378	0.378	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.025	-0.020	26.184	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.835	-0.924	27.478	0.264	0.264	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.003	0.041	24.057	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.001	18.572	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.009	20.385	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.015	14.843	0.063	0.063	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.009	15.316	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.017	6.866	-0.469	-0.469	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.033	7.754	-0.155	-0.155	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.001	-0.006	1.791	-10.842	-15.483	11.681	-3.716	-3.325	0.028
164	A	164	HIS	0	0.000	0.005	3.859	-1.082	-0.854	0.005	-0.094	-0.139	0.000
165	A	165	MET	0	-0.005	0.018	2.498	-4.964	-3.090	1.573	-1.766	-1.681	-0.018
166	A	166	GLU	-1	-0.735	-0.826	2.628	-6.515	-2.063	3.260	-2.296	-5.415	-0.017
167	A	167	LEU	0	-0.009	0.012	4.960	-1.823	-1.729	-0.001	-0.015	-0.078	0.000
168	A	168	PRO	0	0.052	0.013	7.354	-0.111	-0.111	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.027	9.133	-0.089	-0.089	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.019	6.251	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.002	7.313	0.211	0.211	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.029	3.806	0.534	1.001	0.000	-0.047	-0.419	0.000
173	A	173	ALA	0	0.038	0.016	6.646	-0.906	-0.906	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.002	6.323	0.931	0.931	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.001	8.273	-0.329	-0.329	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.856	11.152	0.668	0.668	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.006	0.001	12.952	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.876	-0.875	14.860	0.229	0.229	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.020	0.015	12.738	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.048	-0.029	13.416	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.006	7.530	0.112	0.112	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.019	12.315	-0.183	-0.183	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.007	13.372	0.067	0.067	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.032	-0.006	15.639	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.043	-0.006	10.671	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.023	11.598	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.665	-0.783	8.156	-0.195	-0.195	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.877	0.936	9.027	0.155	0.155	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.009	6.680	0.253	0.253	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.037	0.005	9.046	0.092	0.092	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	-0.005	11.561	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	-0.003	9.524	0.183	0.183	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	0.007	12.806	0.059	0.059	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.024	13.819	0.041	0.041	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.011	15.840	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.008	18.432	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.882	17.271	0.551	0.551	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.004	-0.004	19.229	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.034	-0.017	21.386	0.047	0.047	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.041	-0.006	19.735	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.027	-0.023	24.228	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.003	26.777	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.017	22.301	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.016	25.711	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.004	27.536	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	28.152	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.023	26.540	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.002	28.811	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.028	31.930	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.016	30.043	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.010	31.535	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.016	-0.003	32.996	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.061	-0.022	34.428	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.049	32.779	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.017	0.000	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.781	-0.826	32.976	0.165	0.165	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.933	0.941	36.171	-0.139	-0.139	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.011	33.351	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	0.000	34.526	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.023	37.630	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.030	0.024	40.148	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.944	0.957	42.504	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.010	42.727	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.007	42.810	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.031	-0.008	39.162	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.006	42.134	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.027	36.459	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	0.002	38.115	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.849	-0.892	39.330	0.096	0.096	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.034	-0.022	32.359	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.010	34.260	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.021	0.009	34.629	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.029	-0.017	34.165	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	0.001	31.044	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	-0.005	30.423	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.912	0.971	30.564	-0.100	-0.100	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.009	28.926	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	0.014	25.221	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.043	0.023	25.401	0.032	0.032	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.806	-0.841	23.874	0.346	0.346	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.003	27.534	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.009	30.576	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.004	32.107	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.062	0.008	34.439	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.797	-0.866	32.937	0.194	0.194	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.013	28.234	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.042	-0.014	32.653	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.806	-0.884	35.996	0.160	0.160	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.012	0.007	30.122	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.012	0.006	31.308	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.032	34.517	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.002	-0.004	35.667	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.046	0.032	31.633	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.020	36.306	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.018	39.097	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.075	-0.043	36.166	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.035	-0.036	37.598	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.016	40.778	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.009	39.421	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.050	40.358	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.027	36.121	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.006	38.046	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.746	-0.828	40.276	0.113	0.113	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.026	35.017	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.026	35.616	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.019	36.660	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.016	-0.005	36.991	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.018	0.007	30.263	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.920	0.965	33.910	-0.106	-0.106	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.906	35.862	0.100	0.100	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.003	32.258	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.027	-0.001	29.297	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.065	-0.030	32.607	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.036	35.681	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.027	0.026	32.167	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.019	0.010	29.352	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.007	33.235	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.046	0.024	32.234	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.863	0.948	33.119	-0.112	-0.112	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.005	29.471	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	-0.001	29.711	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.008	28.443	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	0.000	27.377	0.021	0.021	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.024	23.770	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.011	25.622	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.014	21.195	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.010	25.824	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.824	21.419	0.401	0.401	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.791	20.540	0.451	0.451	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.860	16.311	0.871	0.871	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.007	0.002	20.698	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.023	22.735	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	0.002	25.290	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.016	0.010	25.888	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.698	-0.798	22.793	0.504	0.504	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.002	26.195	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.025	29.100	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.891	0.968	22.350	-0.488	-0.488	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.029	-0.031	25.423	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.056	-0.022	29.396	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.057	-0.031	32.722	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.007	31.904	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.012	29.808	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.018	-0.008	29.982	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.056	-0.036	26.411	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.858	-0.907	28.165	0.254	0.254	0.000	0.000	0.000	0.000
308	A	508	HOH	0	0.012	-0.002	19.992	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.003	-0.004	7.314	0.029	0.029	0.000	0.000	0.000	0.000
310	A	513	HOH	0	-0.023	-0.054	20.134	0.016	0.016	0.000	0.000	0.000	0.000
311	A	516	HOH	0	-0.054	-0.042	2.483	-2.311	-1.000	1.115	-1.039	-1.387	-0.005
312	A	517	HOH	0	0.020	-0.003	25.512	0.003	0.003	0.000	0.000	0.000	0.000
313	A	518	HOH	0	-0.030	-0.014	22.145	0.012	0.012	0.000	0.000	0.000	0.000
314	A	521	HOH	0	-0.006	-0.016	22.203	0.023	0.023	0.000	0.000	0.000	0.000
315	A	523	HOH	0	-0.007	-0.011	20.680	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	527	HOH	0	-0.026	-0.032	44.404	0.003	0.003	0.000	0.000	0.000	0.000
317	A	530	HOH	0	-0.016	-0.021	21.150	0.011	0.011	0.000	0.000	0.000	0.000
318	A	531	HOH	0	-0.032	-0.028	12.379	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	533	HOH	0	-0.012	-0.021	17.461	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	536	HOH	0	-0.011	-0.025	26.868	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	537	HOH	0	-0.029	-0.032	20.964	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	539	HOH	0	-0.041	-0.037	4.940	-0.152	-0.152	0.000	0.000	0.000	0.000
323	A	540	HOH	0	-0.032	-0.024	22.190	0.008	0.008	0.000	0.000	0.000	0.000
324	A	542	HOH	0	-0.053	-0.066	26.560	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	543	HOH	0	-0.012	-0.003	32.002	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	544	HOH	0	0.004	0.002	40.730	0.002	0.002	0.000	0.000	0.000	0.000
327	A	546	HOH	0	-0.005	-0.025	10.425	0.029	0.029	0.000	0.000	0.000	0.000
328	A	547	HOH	0	-0.046	-0.035	20.812	0.006	0.006	0.000	0.000	0.000	0.000
329	A	550	HOH	0	-0.027	-0.030	41.960	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	551	HOH	0	-0.040	-0.031	6.713	0.102	0.102	0.000	0.000	0.000	0.000
331	A	552	HOH	0	-0.016	-0.012	38.500	0.003	0.003	0.000	0.000	0.000	0.000
332	A	553	HOH	0	-0.008	-0.008	15.730	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	554	HOH	0	-0.057	-0.043	37.093	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	555	HOH	0	-0.022	-0.021	18.917	0.016	0.016	0.000	0.000	0.000	0.000
335	A	556	HOH	0	-0.010	-0.014	16.499	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	557	HOH	0	-0.024	-0.023	20.568	0.009	0.009	0.000	0.000	0.000	0.000
337	A	560	HOH	0	-0.010	-0.012	2.845	-0.268	0.641	0.798	-0.673	-1.034	0.001
338	A	561	HOH	0	0.022	0.012	21.983	0.010	0.010	0.000	0.000	0.000	0.000
339	A	562	HOH	0	-0.031	-0.015	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	563	HOH	0	-0.016	-0.015	20.859	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	566	HOH	0	0.020	0.013	18.089	0.015	0.015	0.000	0.000	0.000	0.000
342	A	567	HOH	0	-0.051	-0.039	5.081	-0.206	-0.206	0.000	0.000	0.000	0.000
343	A	570	HOH	0	-0.007	-0.010	44.373	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	572	HOH	0	-0.022	-0.025	16.010	0.029	0.029	0.000	0.000	0.000	0.000
345	A	573	HOH	0	-0.015	-0.023	23.838	0.005	0.005	0.000	0.000	0.000	0.000
346	A	576	HOH	0	-0.014	-0.011	17.317	0.013	0.013	0.000	0.000	0.000	0.000
347	A	577	HOH	0	0.015	0.005	14.832	0.009	0.009	0.000	0.000	0.000	0.000
348	A	578	HOH	0	-0.002	0.007	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	579	HOH	0	-0.027	-0.019	23.490	0.005	0.005	0.000	0.000	0.000	0.000
350	A	580	HOH	0	-0.011	-0.012	20.259	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	582	HOH	0	0.031	0.029	17.104	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	583	HOH	0	-0.038	-0.052	14.045	0.076	0.076	0.000	0.000	0.000	0.000
353	A	586	HOH	0	0.000	-0.010	26.337	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	587	HOH	0	-0.054	-0.038	41.507	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	591	HOH	0	0.003	-0.014	26.589	0.004	0.004	0.000	0.000	0.000	0.000
356	A	592	HOH	0	-0.028	-0.043	33.216	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	593	HOH	0	-0.015	-0.023	11.222	0.125	0.125	0.000	0.000	0.000	0.000
358	A	594	HOH	0	0.006	0.003	31.379	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	595	HOH	0	-0.005	0.004	22.668	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	597	HOH	0	-0.037	-0.029	6.297	-0.039	-0.039	0.000	0.000	0.000	0.000
361	A	598	HOH	0	-0.045	-0.037	27.266	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	601	HOH	0	-0.021	-0.043	24.715	0.016	0.016	0.000	0.000	0.000	0.000
363	A	603	HOH	0	-0.025	-0.021	17.977	0.029	0.029	0.000	0.000	0.000	0.000
364	A	604	HOH	0	-0.032	-0.041	21.172	0.010	0.010	0.000	0.000	0.000	0.000
365	A	607	HOH	0	-0.022	-0.014	26.912	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	608	HOH	0	-0.034	-0.028	14.237	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	610	HOH	0	-0.001	-0.012	23.038	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	611	HOH	0	-0.005	-0.009	25.127	0.005	0.005	0.000	0.000	0.000	0.000
369	A	615	HOH	0	-0.009	-0.008	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	616	HOH	0	0.004	-0.003	18.594	0.015	0.015	0.000	0.000	0.000	0.000
371	A	618	HOH	0	-0.010	-0.008	23.980	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	619	HOH	0	-0.007	-0.006	21.824	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	621	HOH	0	-0.001	-0.005	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	622	HOH	0	-0.014	-0.021	21.240	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	623	HOH	0	-0.014	-0.007	24.015	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	624	HOH	0	-0.016	-0.032	20.273	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	626	HOH	0	-0.053	-0.039	9.744	-0.113	-0.113	0.000	0.000	0.000	0.000
378	A	628	HOH	0	-0.021	-0.013	39.190	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	629	HOH	0	0.004	0.007	2.168	-1.950	-2.967	6.732	-2.675	-3.041	0.031
380	A	630	HOH	0	0.006	-0.014	17.290	0.014	0.014	0.000	0.000	0.000	0.000
381	A	631	HOH	0	-0.037	-0.032	31.355	0.009	0.009	0.000	0.000	0.000	0.000
382	A	632	HOH	0	-0.026	-0.030	27.590	0.004	0.004	0.000	0.000	0.000	0.000
383	A	633	HOH	0	-0.039	-0.032	34.144	0.000	0.000	0.000	0.000	0.000	0.000
384	A	634	HOH	0	-0.013	-0.008	21.186	0.003	0.003	0.000	0.000	0.000	0.000
385	A	635	HOH	0	-0.047	-0.046	40.252	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	636	HOH	0	-0.043	-0.027	28.738	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	637	HOH	0	0.005	-0.007	12.434	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	642	HOH	0	-0.018	-0.014	23.030	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	643	HOH	0	-0.007	-0.024	36.025	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	648	HOH	0	0.003	-0.005	37.822	0.004	0.004	0.000	0.000	0.000	0.000
391	A	652	HOH	0	-0.008	-0.008	23.060	0.004	0.004	0.000	0.000	0.000	0.000
392	A	653	HOH	0	-0.006	0.001	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	654	HOH	0	-0.028	-0.018	26.568	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	655	HOH	0	-0.010	-0.009	24.755	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	656	HOH	0	-0.017	-0.003	20.673	0.008	0.008	0.000	0.000	0.000	0.000
396	A	658	HOH	0	-0.012	-0.025	2.762	-0.817	0.140	0.159	-0.436	-0.680	-0.003
397	A	660	HOH	0	0.028	0.007	25.233	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	664	HOH	0	-0.010	-0.021	14.491	-0.036	-0.036	0.000	0.000	0.000	0.000
399	A	665	HOH	0	0.027	0.008	42.525	0.001	0.001	0.000	0.000	0.000	0.000
400	A	666	HOH	0	-0.037	-0.034	7.729	-0.119	-0.119	0.000	0.000	0.000	0.000
401	A	668	HOH	0	0.000	0.000	13.181	-0.045	-0.045	0.000	0.000	0.000	0.000
402	A	669	HOH	0	0.012	-0.007	27.092	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	672	HOH	0	-0.010	-0.013	42.369	0.002	0.002	0.000	0.000	0.000	0.000
404	A	674	HOH	0	0.036	0.019	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	678	HOH	0	-0.008	-0.015	20.791	0.010	0.010	0.000	0.000	0.000	0.000
406	A	680	HOH	0	-0.010	-0.012	32.587	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	684	HOH	0	-0.021	-0.014	5.592	-0.190	-0.190	0.000	0.000	0.000	0.000
408	A	687	HOH	0	-0.012	-0.015	17.265	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	689	HOH	0	0.016	-0.003	37.759	0.000	0.000	0.000	0.000	0.000	0.000
410	A	690	HOH	0	0.016	-0.002	19.920	0.004	0.004	0.000	0.000	0.000	0.000
411	A	692	HOH	0	-0.039	-0.029	28.837	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	693	HOH	0	-0.043	-0.043	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	695	HOH	0	-0.004	-0.014	26.138	0.004	0.004	0.000	0.000	0.000	0.000
414	A	696	HOH	0	-0.016	-0.019	22.702	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	698	HOH	0	0.015	0.002	24.576	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	699	HOH	0	0.023	0.004	26.046	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	700	HOH	0	-0.040	-0.036	19.304	0.015	0.015	0.000	0.000	0.000	0.000
418	A	701	HOH	0	-0.020	-0.019	20.642	0.003	0.003	0.000	0.000	0.000	0.000
419	A	704	HOH	0	-0.024	-0.040	40.119	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	705	HOH	0	-0.022	-0.028	15.339	0.028	0.028	0.000	0.000	0.000	0.000
421	A	706	HOH	0	-0.057	-0.052	32.456	0.004	0.004	0.000	0.000	0.000	0.000
422	A	707	HOH	0	0.009	-0.002	19.805	-0.019	-0.019	0.000	0.000	0.000	0.000
423	A	712	HOH	0	-0.038	-0.038	17.075	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	713	HOH	0	0.002	-0.007	43.843	0.001	0.001	0.000	0.000	0.000	0.000
425	A	717	HOH	0	0.006	-0.003	24.867	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	724	HOH	0	0.002	-0.003	21.202	0.009	0.009	0.000	0.000	0.000	0.000
427	A	732	HOH	0	-0.007	-0.019	18.686	0.018	0.018	0.000	0.000	0.000	0.000
428	A	733	HOH	0	-0.014	-0.018	36.698	0.003	0.003	0.000	0.000	0.000	0.000
429	A	735	HOH	0	-0.017	-0.019	26.261	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	738	HOH	0	0.010	0.011	23.183	0.005	0.005	0.000	0.000	0.000	0.000
431	A	739	HOH	0	-0.001	-0.003	34.532	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	743	HOH	0	-0.005	-0.006	29.304	0.010	0.010	0.000	0.000	0.000	0.000
433	A	746	HOH	0	-0.021	-0.022	39.499	0.002	0.002	0.000	0.000	0.000	0.000
434	A	747	HOH	0	-0.047	-0.040	26.463	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	749	HOH	0	-0.051	-0.038	19.960	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	752	HOH	0	0.037	0.020	14.697	0.012	0.012	0.000	0.000	0.000	0.000
437	A	754	HOH	0	-0.008	-0.008	2.506	-2.339	-0.812	2.169	-1.392	-2.304	-0.007
438	A	757	HOH	0	-0.024	-0.027	21.623	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	758	HOH	0	-0.048	-0.033	23.420	0.007	0.007	0.000	0.000	0.000	0.000
440	A	764	HOH	0	0.005	0.012	25.343	0.005	0.005	0.000	0.000	0.000	0.000
441	A	769	HOH	0	0.026	0.020	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	776	HOH	0	0.004	-0.003	41.605	0.000	0.000	0.000	0.000	0.000	0.000
443	A	778	HOH	0	0.002	0.000	36.066	0.000	0.000	0.000	0.000	0.000	0.000
444	A	780	HOH	0	0.029	0.023	30.183	0.003	0.003	0.000	0.000	0.000	0.000
445	A	782	HOH	0	0.007	-0.005	16.112	0.006	0.006	0.000	0.000	0.000	0.000
446	A	788	HOH	0	0.029	0.025	41.216	0.000	0.000	0.000	0.000	0.000	0.000
447	A	790	HOH	0	-0.009	-0.015	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	791	HOH	0	0.003	0.000	44.833	0.002	0.002	0.000	0.000	0.000	0.000
449	A	792	HOH	0	0.030	0.021	2.788	-2.529	-1.439	0.626	-0.688	-1.028	-0.009
450	A	794	HOH	0	-0.017	-0.020	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	795	HOH	0	-0.021	-0.020	23.827	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:P6N )