FMO DATABASE

FMODB ID: N3Q6Q

Calculation Name: 5R84-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 2-cyclohexyl-~{n}-pyridin-3-yl-ethanamide

ligand 3-letter code: GWS

PDB ID: 5R84

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	392
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4695619.522039
FMO2-HF: Nuclear repulsion	4567183.119687
FMO2-HF: Total energy	-128436.402352
FMO2-MP2: Total energy	-128797.20336

3D Structure

Snapshot

Ligand structure

GWS

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.
-74.308	-65.953	65.914	-21.731	-52.539	0.012

Interactive mode: IFIE and PIEDA for fragment #392(A:1001:GWS )

Summations of interaction energy for fragment #392(A:1001:GWS )

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.
-74.308	-65.953	65.914	-21.731	-52.539	-0.012

Interaction energy analysis for fragmet #392(A:1001:GWS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	0.009	-0.001	34.125	-0.007	-0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.013	30.865	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.024	-0.002	25.533	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.955	22.769	-0.212	-0.212	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.943	17.612	-0.568	-0.568	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.011	19.744	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.013	0.010	17.208	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.024	19.082	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.009	19.891	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.026	17.592	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.047	0.039	19.565	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.897	0.942	22.083	-0.384	-0.384	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.026	16.189	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.822	-0.894	18.011	0.389	0.389	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.055	-0.015	19.030	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.012	18.757	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.071	0.003	12.881	0.085	0.085	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.009	15.780	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.033	-0.015	14.009	0.083	0.083	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.020	12.028	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	0.002	12.032	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.021	-0.003	11.194	0.129	0.129	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.040	-0.014	11.960	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.001	11.014	0.092	0.092	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.023	0.003	6.744	-0.216	-0.216	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.032	0.035	9.429	0.400	0.400	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.082	-0.041	5.879	-0.317	-0.317	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.015	8.678	-0.499	-0.499	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	-0.003	10.954	0.201	0.201	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.008	13.697	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.004	-0.009	16.049	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.004	19.320	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.760	-0.859	22.003	0.404	0.404	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.908	-0.930	24.279	0.303	0.303	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	0.003	18.256	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.009	15.397	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.013	-0.018	13.920	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	0.000	9.826	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.022	0.015	5.378	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.884	0.926	6.432	-1.639	-1.639	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.002	-0.003	2.471	-3.562	-1.281	3.991	-1.226	-5.046	-0.012
42	A	42	VAL	0	-0.021	-0.012	4.678	-0.819	-0.722	0.000	-0.008	-0.089	0.000
43	A	43	ILE	0	-0.040	-0.026	7.763	-0.261	-0.261	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.065	-0.007	3.685	-0.122	0.102	0.005	-0.025	-0.204	0.000
45	A	45	THR	0	-0.009	-0.028	6.835	-0.278	-0.278	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.020	6.349	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.939	-0.961	7.419	-1.015	-1.015	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.885	7.229	-0.615	-0.615	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.062	-0.039	2.665	-1.345	-1.098	3.321	-0.653	-2.915	0.000
50	A	50	LEU	0	0.036	0.034	3.098	-1.445	-0.222	0.125	-0.604	-0.744	-0.006
51	A	51	ASN	0	-0.015	-0.038	5.809	0.286	0.286	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.027	4.002	-0.140	0.033	0.001	-0.020	-0.153	0.000
53	A	53	ASN	0	0.019	0.030	7.304	0.255	0.255	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.046	-0.019	2.961	-0.560	-0.008	0.049	-0.151	-0.449	0.000
55	A	55	GLU	-1	-0.839	-0.906	9.725	0.325	0.325	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.957	13.528	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.084	-0.049	8.487	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.010	12.439	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.023	13.797	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.943	15.422	0.111	0.111	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.951	12.641	0.283	0.283	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.002	16.631	0.045	0.045	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.044	0.020	18.585	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.049	0.029	20.130	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.059	-0.028	16.517	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.013	12.448	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.038	0.049	16.618	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.038	16.590	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.004	0.044	18.233	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.031	18.994	0.042	0.042	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.013	20.736	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.024	22.018	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	-0.058	24.285	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.053	-0.019	20.797	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	0.005	20.825	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.961	1.002	22.674	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.018	19.136	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.045	22.305	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.011	21.956	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	0.002	16.680	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.009	16.684	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.026	11.286	0.099	0.099	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.045	0.046	13.523	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.034	12.166	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.010	0.012	6.718	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.017	7.550	0.327	0.327	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.017	10.195	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.936	0.983	12.445	-0.531	-0.531	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.019	14.592	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.964	0.999	17.776	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.004	20.746	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.950	23.329	0.130	0.130	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.018	-0.019	26.105	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	-0.006	25.570	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.019	22.124	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	-0.002	25.628	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.901	0.955	24.613	-0.238	-0.238	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.022	24.355	0.051	0.051	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	0.004	23.026	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.922	0.959	26.042	-0.305	-0.305	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.026	-0.016	21.888	0.046	0.046	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.972	23.314	-0.533	-0.533	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.007	18.378	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.008	19.942	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.907	14.429	-1.213	-1.213	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.021	15.870	-0.118	-0.118	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.040	0.009	19.472	0.057	0.057	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.059	0.025	18.706	0.043	0.043	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.041	19.030	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.020	0.025	20.292	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.040	17.719	0.120	0.120	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.046	-0.029	12.012	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.034	15.518	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.021	8.946	0.150	0.150	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.015	12.338	-0.234	-0.234	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.040	8.290	0.250	0.250	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.004	9.126	-0.407	-0.407	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.021	6.022	0.184	0.184	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.008	10.888	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	12.857	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.033	-0.020	14.169	0.039	0.039	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.001	13.374	0.055	0.055	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.046	-0.019	11.118	-0.122	-0.122	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.005	-0.007	12.608	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.011	12.878	0.171	0.171	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.008	0.006	7.624	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.011	14.002	0.183	0.183	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.005	10.740	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.010	-0.001	14.175	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.036	12.932	0.232	0.232	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.689	0.796	13.480	-1.211	-1.211	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.013	0.000	16.198	0.086	0.086	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.015	15.027	0.130	0.130	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.027	-0.037	14.013	0.147	0.147	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.005	0.003	10.765	0.292	0.292	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.002	8.028	-0.413	-0.413	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.944	0.970	8.823	-0.551	-0.551	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.062	0.016	6.631	-0.237	-0.237	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.035	6.374	-0.708	-0.708	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.014	2.326	-0.471	0.291	1.754	-0.904	-1.612	0.005
141	A	141	LEU	0	0.044	0.032	2.516	-7.727	-5.659	2.530	-1.686	-2.913	-0.017
142	A	142	ASN	0	0.036	0.000	3.239	-2.289	0.330	1.260	-0.863	-3.016	-0.003
143	A	143	GLY	0	0.028	0.001	3.957	0.636	0.869	0.016	0.038	-0.287	0.001
144	A	144	SER	0	-0.012	-0.004	3.497	0.769	1.464	0.038	-0.257	-0.476	0.002
145	A	145	CYS	0	-0.068	0.001	2.600	-1.532	-0.102	1.864	-0.923	-2.371	0.008
146	A	146	GLY	0	0.023	0.002	5.316	-1.556	-1.517	0.000	-0.005	-0.035	0.000
147	A	147	SER	0	-0.014	-0.013	7.873	-0.745	-0.745	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.018	9.452	0.587	0.587	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.044	12.028	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.033	13.725	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.004	17.525	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.027	-0.016	20.818	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.938	-0.949	23.920	0.410	0.410	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.029	27.527	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.909	-0.968	28.515	0.355	0.355	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.044	-0.007	26.841	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	-0.004	20.519	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.038	-0.002	21.837	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.013	16.610	0.059	0.059	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.024	15.484	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.015	6.845	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.060	8.874	-0.204	-0.204	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	-0.010	1.734	-13.921	-27.931	26.036	-6.916	-5.110	0.042
164	A	164	HIS	1	0.750	0.870	3.509	-5.394	-4.812	0.008	-0.133	-0.457	0.000
165	A	165	MET	0	0.053	0.020	1.999	-8.703	-5.680	11.443	-5.429	-9.037	-0.010
166	A	166	GLU	-1	-0.871	-0.929	2.079	-12.486	-13.195	7.120	1.425	-7.836	0.010
167	A	167	LEU	0	-0.030	-0.004	3.932	-1.397	-0.849	0.020	-0.124	-0.444	0.001
168	A	168	PRO	0	0.017	-0.004	6.695	-0.789	-0.789	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.051	-0.028	8.665	-0.309	-0.309	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.020	6.834	-0.330	-0.330	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.010	7.246	-0.257	-0.257	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	0.000	3.472	1.321	2.214	0.038	-0.252	-0.680	0.000
173	A	173	ALA	0	0.068	0.029	5.999	-1.879	-1.879	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.013	-0.011	6.065	2.077	2.077	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.039	7.844	-0.505	-0.505	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.699	-0.787	10.498	1.397	1.397	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.017	0.000	12.584	0.152	0.152	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.954	-0.955	14.775	0.666	0.666	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	-0.004	10.800	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.036	-0.044	10.657	0.031	0.031	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.013	-0.023	4.701	0.008	0.126	0.000	-0.005	-0.113	0.000
182	A	182	TYR	0	-0.068	-0.026	10.705	-0.490	-0.490	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.059	0.021	11.369	0.347	0.347	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.004	0.009	12.088	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.010	0.054	7.152	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.004	-0.005	6.746	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.807	2.668	1.197	2.215	0.514	-0.238	-1.294	0.003
188	A	188	ARG	1	0.913	0.961	2.781	-2.584	-1.285	1.141	-0.526	-1.914	-0.008
189	A	189	GLN	0	0.042	0.036	2.379	-7.545	-5.330	4.605	-2.039	-4.781	-0.030
190	A	190	THR	0	-0.019	-0.016	3.789	0.238	0.370	0.022	0.040	-0.193	0.000
191	A	191	ALA	0	0.036	0.021	6.462	0.409	0.409	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.055	0.078	5.579	0.165	0.165	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.011	9.907	0.316	0.316	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.016	12.506	0.101	0.101	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.017	-0.010	14.142	-0.182	-0.182	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.036	0.005	17.571	0.067	0.067	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.806	-0.887	16.905	1.079	1.079	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.040	-0.019	18.988	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	-0.002	20.491	0.060	0.060	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.048	-0.012	18.918	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.031	23.300	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	-0.009	26.197	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.029	0.021	21.573	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.038	24.830	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	0.002	26.636	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.018	27.359	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.005	25.742	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.001	27.855	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.044	-0.065	31.096	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.015	29.136	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.005	30.678	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.039	-0.016	32.043	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.062	-0.025	33.489	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.094	-0.072	31.814	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.009	0.014	34.627	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.828	-0.894	32.170	0.158	0.158	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.927	35.173	-0.140	-0.140	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.028	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.024	0.012	33.636	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.019	36.846	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.003	39.119	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.958	41.748	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.013	41.354	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	0.016	41.837	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.052	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	0.006	40.588	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.037	35.789	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.011	37.015	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.804	-0.861	38.387	0.199	0.199	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.007	31.140	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.001	33.548	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.049	-0.010	33.758	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.012	33.188	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	-0.001	30.047	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.022	29.564	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.970	29.646	-0.181	-0.181	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.013	28.429	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.017	24.300	0.058	0.058	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.006	-0.020	24.631	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.890	-0.936	24.116	0.608	0.608	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.010	26.745	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.027	0.016	29.852	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	0.034	31.600	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.044	33.967	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.849	32.254	0.376	0.376	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.043	-0.018	27.918	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.002	-0.001	31.852	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.793	-0.842	35.184	0.286	0.286	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.004	-0.010	29.392	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.027	-0.008	30.550	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.022	33.737	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.041	-0.028	34.673	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.034	30.817	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.006	0.030	35.526	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.005	38.353	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.032	-0.013	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.081	-0.055	36.511	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.013	39.845	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.043	-0.007	38.711	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.057	39.114	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.039	0.004	35.141	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.043	-0.025	36.801	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.800	-0.891	39.130	0.179	0.179	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.010	0.025	33.946	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.042	34.479	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.020	0.027	35.518	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.033	35.481	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.051	-0.014	29.296	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.895	0.928	33.048	-0.188	-0.188	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.929	35.024	0.156	0.156	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.007	31.488	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.006	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.039	-0.015	31.829	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.061	-0.023	35.053	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.037	31.380	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.046	-0.024	29.126	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.055	-0.034	32.413	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.006	-0.001	32.036	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.895	0.972	33.048	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.009	-0.020	29.092	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.011	0.002	28.933	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.005	27.687	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.043	-0.012	26.600	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.032	23.218	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.014	-0.031	25.043	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.059	-0.021	20.620	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	-0.018	25.175	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.876	20.691	0.445	0.445	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.811	19.680	0.696	0.696	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.734	-0.800	15.389	1.114	1.114	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.014	19.724	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.014	22.348	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.002	24.719	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.006	0.006	26.187	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.836	22.210	0.618	0.618	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.003	25.617	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.030	0.016	28.355	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.942	0.971	24.049	-0.528	-0.528	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.019	-0.001	24.664	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.034	28.687	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.025	32.049	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.006	30.987	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.041	29.682	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.949	-0.961	29.316	0.337	0.337	0.000	0.000	0.000	0.000
305	A	1104	HOH	0	-0.033	-0.076	15.607	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	-0.079	-0.089	12.011	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.090	-0.116	35.765	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.034	-0.040	16.604	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.035	-0.055	10.294	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	1112	HOH	0	-0.035	-0.058	3.154	-0.285	-0.019	0.011	-0.110	-0.168	0.001
311	A	1113	HOH	0	-0.036	-0.048	11.879	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	1115	HOH	0	-0.008	-0.030	12.154	0.083	0.083	0.000	0.000	0.000	0.000
313	A	1116	HOH	0	-0.021	-0.036	18.746	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	1118	HOH	0	0.047	0.011	4.117	-0.818	-0.526	0.002	-0.134	-0.160	0.001
315	A	1119	HOH	0	-0.057	-0.060	22.877	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	1123	HOH	0	-0.043	-0.055	35.038	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	1124	HOH	0	-0.062	-0.056	42.258	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1127	HOH	0	-0.023	-0.026	16.076	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	1129	HOH	0	-0.048	-0.049	9.179	-0.104	-0.104	0.000	0.000	0.000	0.000
320	A	1132	HOH	0	-0.049	-0.053	27.801	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	1133	HOH	0	0.025	0.004	20.230	0.005	0.005	0.000	0.000	0.000	0.000
322	A	1144	HOH	0	-0.030	-0.028	41.448	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	1147	HOH	0	-0.062	-0.059	23.296	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	1151	HOH	0	-0.041	-0.034	29.395	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	1155	HOH	0	-0.052	-0.048	24.301	0.016	0.016	0.000	0.000	0.000	0.000
326	A	1156	HOH	0	-0.028	-0.054	23.780	0.018	0.018	0.000	0.000	0.000	0.000
327	A	1157	HOH	0	-0.002	-0.029	15.924	0.010	0.010	0.000	0.000	0.000	0.000
328	A	1158	HOH	0	0.037	0.032	15.648	0.018	0.018	0.000	0.000	0.000	0.000
329	A	1160	HOH	0	-0.035	-0.030	21.144	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	1162	HOH	0	-0.008	0.010	23.725	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	1163	HOH	0	0.039	0.037	42.795	0.003	0.003	0.000	0.000	0.000	0.000
332	A	1165	HOH	0	-0.012	0.004	24.003	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	1166	HOH	0	-0.006	-0.027	17.324	0.007	0.007	0.000	0.000	0.000	0.000
334	A	1168	HOH	0	0.012	0.016	22.519	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	1175	HOH	0	0.035	0.024	45.587	0.003	0.003	0.000	0.000	0.000	0.000
336	A	1176	HOH	0	-0.009	-0.020	25.322	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	1182	HOH	0	-0.013	-0.015	29.565	0.010	0.010	0.000	0.000	0.000	0.000
338	A	1184	HOH	0	-0.043	-0.036	15.639	0.010	0.010	0.000	0.000	0.000	0.000
339	A	1192	HOH	0	0.000	0.005	21.802	0.019	0.019	0.000	0.000	0.000	0.000
340	A	1193	HOH	0	-0.048	-0.062	20.764	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	1198	HOH	0	-0.047	-0.038	38.946	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1200	HOH	0	-0.006	-0.011	12.916	-0.125	-0.125	0.000	0.000	0.000	0.000
343	A	1204	HOH	0	-0.037	-0.029	20.763	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	1206	HOH	0	0.013	0.020	10.443	0.078	0.078	0.000	0.000	0.000	0.000
345	A	1209	HOH	0	-0.003	-0.012	28.108	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1212	HOH	0	0.035	0.032	26.626	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1219	HOH	0	-0.021	-0.021	10.501	0.286	0.286	0.000	0.000	0.000	0.000
348	A	1222	HOH	0	0.031	0.015	37.042	0.005	0.005	0.000	0.000	0.000	0.000
349	A	1225	HOH	0	-0.035	-0.023	22.392	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	1228	HOH	0	-0.046	-0.033	28.839	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	1229	HOH	0	-0.020	-0.023	12.852	0.075	0.075	0.000	0.000	0.000	0.000
352	A	1231	HOH	0	0.000	-0.003	37.636	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	1240	HOH	0	0.030	0.021	37.143	0.006	0.006	0.000	0.000	0.000	0.000
354	A	1241	HOH	0	-0.018	-0.015	4.354	0.412	0.457	0.000	-0.003	-0.042	0.000
355	A	1243	HOH	0	-0.034	-0.037	22.898	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	1245	HOH	0	-0.015	-0.014	6.161	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	1247	HOH	0	0.057	0.044	24.770	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	1248	HOH	0	0.019	0.017	17.301	0.021	0.021	0.000	0.000	0.000	0.000
359	A	1254	HOH	0	-0.022	-0.035	22.617	0.003	0.003	0.000	0.000	0.000	0.000
360	A	1260	HOH	0	-0.036	-0.027	37.482	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	1267	HOH	0	0.002	0.020	20.364	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	1268	HOH	0	-0.062	-0.035	32.598	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	1272	HOH	0	-0.012	-0.010	24.849	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	1275	HOH	0	0.035	0.022	21.932	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	1277	HOH	0	0.027	0.043	21.173	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	1278	HOH	0	0.023	0.020	29.374	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	1279	HOH	0	-0.007	-0.007	22.755	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	1281	HOH	0	-0.002	-0.014	23.456	0.008	0.008	0.000	0.000	0.000	0.000
369	A	1288	HOH	0	-0.008	0.051	27.335	0.003	0.003	0.000	0.000	0.000	0.000
370	A	1289	HOH	0	-0.012	-0.014	40.546	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	1305	HOH	0	0.015	-0.015	40.742	0.002	0.002	0.000	0.000	0.000	0.000
372	A	1306	HOH	0	0.035	0.027	9.437	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	1307	HOH	0	-0.022	-0.009	21.594	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	1308	HOH	0	0.020	-0.005	24.595	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	1309	HOH	0	-0.014	-0.005	43.519	0.000	0.000	0.000	0.000	0.000	0.000
376	A	1320	HOH	0	0.020	0.010	22.669	0.024	0.024	0.000	0.000	0.000	0.000
377	A	1323	HOH	0	-0.016	-0.017	7.220	-0.066	-0.066	0.000	0.000	0.000	0.000
378	A	1333	HOH	0	0.032	0.028	38.495	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	1343	HOH	0	0.002	-0.013	40.728	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1348	HOH	0	0.026	0.010	27.121	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	1358	HOH	0	-0.041	-0.035	18.361	-0.030	-0.030	0.000	0.000	0.000	0.000
382	A	1362	HOH	0	-0.011	-0.022	17.634	0.022	0.022	0.000	0.000	0.000	0.000
383	A	1375	HOH	0	0.031	0.030	31.623	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	1396	HOH	0	-0.007	0.004	17.288	0.019	0.019	0.000	0.000	0.000	0.000
385	A	1399	HOH	0	0.011	0.004	12.617	0.081	0.081	0.000	0.000	0.000	0.000
386	A	1400	HOH	0	-0.029	-0.029	31.443	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	1406	HOH	0	-0.007	-0.001	21.429	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	1408	HOH	0	0.001	-0.003	27.281	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	1414	HOH	0	0.010	0.004	26.746	0.009	0.009	0.000	0.000	0.000	0.000
390	A	1415	HOH	0	0.014	0.011	40.467	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	1418	HOH	0	0.038	0.039	39.659	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #392(A:1001:GWS )