FMO DATABASE

FMODB ID: R1GL8

Calculation Name: 5R84-A-Xray108

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: 2020-04-16

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	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for 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	-4695312.139938
FMO2-HF: Nuclear repulsion	4566874.024916
FMO2-HF: Total energy	-128438.115021
FMO2-MP2: Total energy	-128798.990351

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.
-87.325	-60.393	41.804	-20.084	-48.650	0.015

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.
-87.325	-60.393	41.804	-20.084	-48.65	-0.015

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 : -0.015 / q_NPA : 0.009

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	0.004	0.001	34.192	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.063	-0.021	30.882	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.014	-0.003	25.496	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.957	23.274	-0.145	-0.145	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.952	17.925	-0.424	-0.424	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.006	19.792	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.017	17.330	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.020	-0.012	19.196	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.031	0.012	20.036	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.001	17.934	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.056	0.041	19.733	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.921	22.276	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.026	16.342	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.898	18.200	0.450	0.450	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.014	19.220	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.014	18.941	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.058	0.023	12.935	0.098	0.098	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.008	15.755	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.004	14.122	0.095	0.095	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.022	11.938	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.009	11.847	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.013	10.850	0.077	0.077	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.000	11.567	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	0.001	10.625	0.080	0.080	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	-0.006	6.499	-0.289	-0.289	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.013	0.014	9.532	0.344	0.344	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.027	5.679	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.023	8.513	-0.684	-0.684	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	-0.003	10.966	0.244	0.244	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.009	13.726	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.012	-0.007	16.147	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.003	19.412	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.722	-0.833	22.014	0.501	0.501	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.878	24.262	0.382	0.382	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.014	18.207	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.010	15.368	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.013	14.010	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	0.005	9.907	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.027	0.013	5.405	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.907	6.538	-1.936	-1.936	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.003	-0.012	2.424	-3.756	-0.790	2.773	-1.165	-4.574	-0.009
42	A	42	VAL	0	-0.010	-0.007	4.521	-0.744	-0.635	0.000	-0.012	-0.096	0.000
43	A	43	ILE	0	-0.032	-0.015	7.460	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.059	-0.008	3.842	-0.265	-0.040	0.003	-0.022	-0.206	0.000
45	A	45	THR	0	0.009	-0.020	6.545	-0.293	-0.293	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.008	6.051	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.974	7.107	-0.870	-0.870	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.886	6.803	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.070	-0.042	2.354	-1.906	-0.987	2.633	-0.562	-2.989	0.001
50	A	50	LEU	0	0.038	0.036	3.112	-0.998	0.076	0.129	-0.480	-0.723	-0.005
51	A	51	ASN	0	-0.005	-0.034	5.947	0.288	0.288	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.034	3.916	-0.214	-0.034	0.001	-0.023	-0.158	0.000
53	A	53	ASN	0	-0.001	0.012	7.214	0.233	0.233	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.036	3.032	-0.435	0.124	0.048	-0.154	-0.453	0.000
55	A	55	GLU	-1	-0.805	-0.890	9.634	0.525	0.525	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.883	-0.949	13.461	0.150	0.150	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.044	8.291	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.012	12.349	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.021	13.706	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.947	15.286	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.938	11.069	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.011	16.422	0.028	0.028	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.028	18.345	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.082	0.053	19.876	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.060	-0.030	16.268	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.030	0.018	12.292	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.031	0.030	16.424	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.017	16.417	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	0.019	18.096	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.030	18.853	0.056	0.056	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.015	20.600	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.041	-0.031	21.961	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.000	24.141	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.043	-0.026	20.547	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.002	20.917	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.941	0.994	22.556	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.008	18.892	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.042	22.195	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.009	21.920	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	0.002	16.321	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	0.017	16.699	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.006	0.026	11.081	0.148	0.148	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.030	0.040	13.647	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.017	12.522	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.003	0.001	6.974	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.014	7.699	0.401	0.401	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.017	10.307	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.878	0.939	12.474	-0.696	-0.696	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.021	14.329	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.921	17.737	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.004	20.670	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.955	23.257	0.212	0.212	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.026	-0.013	26.026	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.009	25.508	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	0.001	22.335	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.001	25.676	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.870	0.932	24.364	-0.321	-0.321	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	0.018	24.508	0.054	0.054	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.003	23.130	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.912	26.213	-0.339	-0.339	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.088	-0.063	21.950	0.048	0.048	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.976	0.980	23.569	-0.569	-0.569	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.004	18.836	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.000	20.127	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.892	14.458	-1.292	-1.292	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.020	-0.009	16.049	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.017	19.858	0.082	0.082	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.036	0.019	18.887	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.017	19.149	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.008	0.005	20.556	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.032	17.863	0.114	0.114	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.005	12.059	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.036	0.038	15.676	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.028	0.019	9.075	0.167	0.167	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.011	12.513	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.048	8.322	0.280	0.280	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.027	9.299	-0.460	-0.460	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.064	0.028	6.344	0.315	0.315	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.011	10.964	-0.166	-0.166	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.020	12.750	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.022	14.133	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.009	13.499	0.064	0.064	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.019	11.058	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.002	12.676	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.012	12.988	0.189	0.189	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.006	7.559	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	-0.003	14.119	0.203	0.203	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.000	11.572	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.012	14.278	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.039	13.216	0.210	0.210	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.712	0.813	13.600	-1.046	-1.046	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.016	-0.001	16.278	0.098	0.098	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.058	-0.001	15.171	0.141	0.141	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.017	-0.030	14.454	0.156	0.156	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.018	0.013	10.808	0.286	0.286	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.002	8.441	-0.361	-0.361	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.941	8.870	-0.422	-0.422	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.001	6.676	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.012	6.314	-0.783	-0.783	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.018	2.477	-0.345	0.882	0.998	-0.756	-1.469	0.004
141	A	141	LEU	0	0.053	0.040	2.344	-8.788	-7.168	3.664	-1.911	-3.372	-0.017
142	A	142	ASN	0	0.038	0.012	2.473	-4.391	-0.724	1.436	-1.408	-3.694	-0.011
143	A	143	GLY	0	0.042	0.018	4.436	0.177	0.444	0.008	-0.039	-0.235	0.000
144	A	144	SER	0	-0.017	-0.014	3.699	0.678	1.274	0.021	-0.202	-0.415	0.001
145	A	145	CYS	0	-0.060	0.003	2.646	-1.305	-0.113	1.276	-0.658	-1.810	0.007
146	A	146	GLY	0	0.040	0.009	5.307	-1.597	-1.566	0.000	-0.004	-0.027	0.000
147	A	147	SER	0	-0.032	-0.022	7.969	-0.830	-0.830	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.022	9.616	0.576	0.576	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.038	12.189	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.035	13.916	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.001	-0.006	17.735	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.028	-0.015	21.023	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.947	24.126	0.413	0.413	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.032	27.735	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.815	-0.893	28.658	0.373	0.373	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.040	0.006	25.909	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	0.000	20.604	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.046	-0.004	22.044	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.069	0.020	16.819	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.031	15.744	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.026	7.122	-0.293	-0.293	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.059	9.086	-0.160	-0.160	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.017	-0.002	1.919	-15.367	-19.530	12.098	-3.732	-4.204	0.042
164	A	164	HIS	1	0.751	0.865	3.817	-5.416	-5.063	0.002	-0.062	-0.293	0.000
165	A	165	MET	0	0.039	0.021	2.350	-7.792	-2.818	5.873	-3.934	-6.913	-0.003
166	A	166	GLU	-1	-0.833	-0.892	2.185	-21.765	-19.109	7.728	-1.369	-9.014	0.000
167	A	167	LEU	0	-0.038	-0.010	4.067	-0.993	-0.526	0.013	-0.129	-0.351	0.001
168	A	168	PRO	0	0.007	-0.008	6.830	-1.054	-1.054	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.035	-0.022	8.794	-0.349	-0.349	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.015	6.348	-0.275	-0.275	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.008	7.109	-0.243	-0.243	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.035	3.171	1.338	2.475	0.084	-0.366	-0.855	0.001
173	A	173	ALA	0	0.058	0.025	6.289	-1.696	-1.696	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.008	6.513	2.133	2.133	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.026	8.105	-0.503	-0.503	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.710	-0.827	10.747	1.476	1.476	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.014	-0.007	12.786	0.173	0.173	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.890	-0.907	14.943	0.762	0.762	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.000	11.010	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.024	10.920	0.083	0.083	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.023	-0.004	4.853	0.149	0.149	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.008	11.044	-0.518	-0.518	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.060	0.023	11.727	0.342	0.342	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.016	-0.001	12.698	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.009	0.030	7.474	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.023	7.085	-0.170	-0.170	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.806	2.937	1.863	2.750	0.161	-0.217	-0.832	0.001
188	A	188	ARG	1	0.876	0.948	3.116	-2.823	-1.346	0.301	-0.522	-1.257	-0.005
189	A	189	GLN	0	0.025	0.027	2.526	-7.097	-3.644	2.502	-1.950	-4.005	-0.026
190	A	190	THR	0	-0.001	-0.003	3.711	-0.026	0.131	0.017	0.005	-0.179	0.000
191	A	191	ALA	0	0.028	0.018	6.764	0.445	0.445	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.051	0.037	6.031	0.110	0.110	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.019	0.015	10.326	0.274	0.274	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.015	12.599	0.130	0.130	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.012	-0.007	14.266	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.039	0.011	17.695	0.045	0.045	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.886	16.887	0.897	0.897	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.038	18.988	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.008	20.510	0.053	0.053	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.043	-0.015	18.966	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.025	23.354	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.000	26.250	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	-0.004	21.578	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	0.035	24.825	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.011	0.005	26.665	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.020	27.420	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	-0.007	25.762	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	-0.001	27.893	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.034	-0.052	31.117	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.014	29.164	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.013	-0.014	30.591	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.008	32.056	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.062	-0.024	33.678	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.042	31.954	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.003	0.011	34.647	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.913	32.257	0.101	0.101	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.937	0.937	35.167	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.015	32.556	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.034	0.019	33.485	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.012	36.812	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.000	39.164	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.963	41.729	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.002	41.405	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.044	-0.006	41.863	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.021	-0.041	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.009	40.590	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.049	0.030	35.959	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.011	37.057	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.873	38.413	0.165	0.165	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.017	31.213	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	-0.001	33.503	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	-0.009	33.772	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	-0.016	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	-0.001	30.075	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.020	29.554	0.019	0.019	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.973	29.625	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.053	-0.036	28.346	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.051	-0.020	24.331	0.043	0.043	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.009	-0.021	24.622	0.041	0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.897	24.059	0.564	0.564	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.004	26.792	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.012	0.010	29.924	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.010	31.707	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.034	-0.008	34.063	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.821	-0.884	32.589	0.363	0.363	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.028	-0.005	27.826	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.016	0.010	31.960	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.815	-0.873	35.283	0.268	0.268	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.015	-0.011	29.691	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.016	-0.002	30.532	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.024	33.840	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.035	-0.025	34.746	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.030	30.905	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.015	0.035	35.616	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	0.003	38.435	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.027	-0.009	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.081	-0.067	36.716	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.010	39.908	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.046	-0.012	38.652	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.081	0.053	39.174	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.037	0.004	35.108	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.018	36.851	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.857	39.177	0.154	0.154	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.010	0.021	33.989	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.036	34.504	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.020	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.020	35.535	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.046	-0.019	29.229	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.870	0.931	33.022	-0.160	-0.160	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.785	-0.884	34.985	0.114	0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.000	31.441	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.007	28.836	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.014	-0.005	31.777	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.032	34.986	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.028	31.295	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.015	28.297	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.099	-0.052	32.325	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.003	31.911	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.971	32.926	-0.076	-0.076	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.007	28.683	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.009	28.877	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	-0.008	27.655	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.041	-0.011	26.569	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.010	-0.004	22.863	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.009	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.066	-0.018	20.552	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.029	-0.018	25.112	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.758	-0.843	20.624	0.328	0.328	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.802	19.655	0.582	0.582	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.756	-0.846	15.505	0.950	0.950	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.007	19.783	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	-0.002	22.434	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	0.001	24.828	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.002	0.009	26.136	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.708	-0.788	22.396	0.580	0.580	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.011	0.007	25.737	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.032	28.449	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.911	0.965	23.610	-0.518	-0.518	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.012	24.594	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.039	28.788	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.090	-0.053	32.136	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	-0.003	31.101	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.043	29.937	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.957	29.491	0.336	0.336	0.000	0.000	0.000	0.000
305	A	1104	HOH	0	-0.035	-0.036	15.582	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	-0.044	-0.033	12.755	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.076	-0.062	36.072	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.041	-0.029	17.323	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.023	-0.023	10.644	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	1112	HOH	0	-0.023	-0.032	3.573	-0.233	-0.116	0.002	-0.038	-0.081	0.000
311	A	1113	HOH	0	-0.022	-0.018	11.881	0.005	0.005	0.000	0.000	0.000	0.000
312	A	1115	HOH	0	-0.014	-0.036	12.560	0.089	0.089	0.000	0.000	0.000	0.000
313	A	1116	HOH	0	-0.016	-0.016	18.610	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	1118	HOH	0	0.036	0.007	3.433	-0.775	0.010	0.033	-0.374	-0.445	0.003
315	A	1119	HOH	0	-0.056	-0.036	23.393	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	1123	HOH	0	-0.007	-0.011	35.414	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1124	HOH	0	-0.051	-0.038	42.444	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1127	HOH	0	-0.002	-0.012	16.662	-0.049	-0.049	0.000	0.000	0.000	0.000
319	A	1129	HOH	0	-0.059	-0.048	9.685	-0.118	-0.118	0.000	0.000	0.000	0.000
320	A	1132	HOH	0	-0.047	-0.048	27.627	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	1133	HOH	0	-0.007	-0.011	19.954	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	1144	HOH	0	-0.051	-0.036	41.379	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	1147	HOH	0	-0.062	-0.057	23.242	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	1151	HOH	0	-0.030	-0.024	29.504	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	1155	HOH	0	-0.037	-0.034	24.174	0.017	0.017	0.000	0.000	0.000	0.000
326	A	1156	HOH	0	-0.028	-0.053	23.756	0.016	0.016	0.000	0.000	0.000	0.000
327	A	1157	HOH	0	-0.003	-0.012	16.020	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	1158	HOH	0	0.003	-0.007	15.934	0.006	0.006	0.000	0.000	0.000	0.000
329	A	1160	HOH	0	-0.002	-0.005	20.174	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	1162	HOH	0	-0.017	-0.013	23.461	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	1163	HOH	0	0.044	0.030	42.605	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1165	HOH	0	-0.062	-0.047	23.976	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	1166	HOH	0	-0.004	-0.013	17.311	0.004	0.004	0.000	0.000	0.000	0.000
334	A	1168	HOH	0	-0.006	-0.013	22.023	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	1175	HOH	0	-0.028	-0.017	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	1176	HOH	0	0.010	-0.004	25.356	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	1182	HOH	0	-0.012	-0.005	29.479	0.009	0.009	0.000	0.000	0.000	0.000
338	A	1184	HOH	0	-0.055	-0.042	15.373	0.007	0.007	0.000	0.000	0.000	0.000
339	A	1192	HOH	0	-0.014	-0.009	21.992	0.022	0.022	0.000	0.000	0.000	0.000
340	A	1193	HOH	0	-0.006	-0.003	21.263	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	1198	HOH	0	-0.055	-0.049	39.211	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1200	HOH	0	-0.007	-0.011	12.943	-0.104	-0.104	0.000	0.000	0.000	0.000
343	A	1204	HOH	0	-0.032	-0.023	20.846	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	1206	HOH	0	0.006	-0.004	10.769	0.062	0.062	0.000	0.000	0.000	0.000
345	A	1209	HOH	0	-0.017	-0.029	28.187	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1212	HOH	0	0.029	0.014	27.290	0.002	0.002	0.000	0.000	0.000	0.000
347	A	1219	HOH	0	-0.030	-0.034	10.834	0.292	0.292	0.000	0.000	0.000	0.000
348	A	1222	HOH	0	0.030	0.015	36.093	0.004	0.004	0.000	0.000	0.000	0.000
349	A	1225	HOH	0	-0.018	-0.014	22.190	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	1228	HOH	0	-0.043	-0.031	29.906	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	1229	HOH	0	-0.042	-0.045	13.153	0.054	0.054	0.000	0.000	0.000	0.000
352	A	1231	HOH	0	0.004	0.003	37.757	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	1240	HOH	0	-0.005	-0.007	36.662	0.004	0.004	0.000	0.000	0.000	0.000
354	A	1241	HOH	0	-0.002	-0.016	5.262	0.077	0.077	0.000	0.000	0.000	0.000
355	A	1243	HOH	0	-0.029	-0.021	22.776	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	1245	HOH	0	-0.006	-0.004	6.384	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	1247	HOH	0	0.045	0.025	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1248	HOH	0	-0.021	-0.028	17.435	0.034	0.034	0.000	0.000	0.000	0.000
359	A	1254	HOH	0	-0.002	0.002	22.077	0.009	0.009	0.000	0.000	0.000	0.000
360	A	1260	HOH	0	-0.032	-0.024	37.557	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	1267	HOH	0	-0.029	-0.041	20.472	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	1268	HOH	0	-0.038	-0.026	32.705	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	1272	HOH	0	-0.009	-0.005	24.774	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	1275	HOH	0	0.011	-0.002	21.552	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	1277	HOH	0	-0.010	-0.011	20.780	-0.026	-0.026	0.000	0.000	0.000	0.000
366	A	1278	HOH	0	0.005	-0.004	28.597	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	1279	HOH	0	-0.019	-0.025	22.610	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	1281	HOH	0	-0.003	-0.019	23.019	0.011	0.011	0.000	0.000	0.000	0.000
369	A	1288	HOH	0	0.027	0.018	27.209	0.007	0.007	0.000	0.000	0.000	0.000
370	A	1289	HOH	0	-0.025	-0.024	40.506	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1305	HOH	0	0.028	0.004	40.839	0.001	0.001	0.000	0.000	0.000	0.000
372	A	1306	HOH	0	0.013	-0.004	9.583	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	1307	HOH	0	-0.001	-0.012	22.155	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	1308	HOH	0	0.000	-0.012	24.386	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	1309	HOH	0	-0.042	-0.030	43.515	0.002	0.002	0.000	0.000	0.000	0.000
376	A	1320	HOH	0	-0.016	-0.009	22.443	0.009	0.009	0.000	0.000	0.000	0.000
377	A	1323	HOH	0	-0.011	-0.027	6.984	-0.103	-0.103	0.000	0.000	0.000	0.000
378	A	1333	HOH	0	0.001	-0.003	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	1343	HOH	0	0.017	0.003	40.827	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1348	HOH	0	0.011	0.007	26.743	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	1358	HOH	0	0.008	-0.005	18.871	-0.022	-0.022	0.000	0.000	0.000	0.000
382	A	1362	HOH	0	-0.005	-0.016	17.371	0.027	0.027	0.000	0.000	0.000	0.000
383	A	1375	HOH	0	0.032	0.027	31.767	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	1396	HOH	0	-0.013	-0.011	17.147	0.018	0.018	0.000	0.000	0.000	0.000
385	A	1399	HOH	0	0.008	0.003	12.975	0.084	0.084	0.000	0.000	0.000	0.000
386	A	1400	HOH	0	-0.005	-0.010	30.857	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1406	HOH	0	-0.012	-0.005	21.316	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	1408	HOH	0	0.012	0.010	26.951	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	1414	HOH	0	0.009	0.005	27.246	0.008	0.008	0.000	0.000	0.000	0.000
390	A	1415	HOH	0	-0.001	-0.008	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	1418	HOH	0	0.023	0.014	39.792	-0.003	-0.003	0.000	0.000	0.000	0.000

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