FMO DATABASE

FMODB ID: YQ582

Calculation Name: 7AXO-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ar-42

ligand 3-letter code: QCP

PDB ID: 7AXO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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:

Apendix: None

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandResidueName	QCP
LigandFragmentNumber	397
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4756166.973927
FMO2-HF: Nuclear repulsion	4626231.458639
FMO2-HF: Total energy	-129935.515288
FMO2-MP2: Total energy	-130300.316883

3D Structure

Snapshot

Ligand structure

QCP

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.
-61.125	-40.578	38.134	-16.437	-42.246	0.088

Interactive mode: IFIE and PIEDA for fragment #397(A:506:QCP )

Summations of interaction energy for fragment #397(A:506:QCP )

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.
-61.125	-40.578	38.134	-16.437	-42.246	-0.088

Interaction energy analysis for fragmet #397(A:506:QCP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.040

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	-0.008	0.000	20.718	0.006	0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.042	-0.018	18.263	0.033	0.033	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.002	14.041	-0.017	-0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.960	15.541	0.167	0.167	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.873	0.940	13.025	0.421	0.421	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.005	16.887	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.026	20.611	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.006	23.260	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.001	26.614	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.005	29.367	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.032	31.049	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.903	34.426	0.163	0.163	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.014	31.744	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.848	-0.904	32.982	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.024	35.689	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.023	37.128	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.018	34.209	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	37.908	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.026	0.014	39.030	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.016	40.178	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.008	40.917	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.009	43.084	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.001	43.859	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.009	42.671	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.007	38.242	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.005	-0.009	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.029	35.089	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.026	-0.017	33.686	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.002	36.411	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	0.001	34.489	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.013	37.748	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.006	37.035	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.728	-0.830	41.614	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.839	-0.884	45.191	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.002	42.251	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.006	40.914	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.016	37.144	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.005	36.346	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.023	33.038	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.900	35.258	0.115	0.115	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.057	-0.045	31.605	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.009	36.994	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.042	39.092	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.024	37.824	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.017	-0.035	40.319	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.021	37.277	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.916	-0.947	37.519	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.885	39.331	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.004	33.301	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	0.008	34.265	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.060	-0.037	35.596	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.003	0.035	36.388	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.026	39.127	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.021	35.098	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.848	-0.937	41.177	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.824	-0.902	44.469	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.039	41.612	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.016	43.846	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.015	46.228	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.869	0.940	49.030	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.967	45.098	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.007	49.437	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.016	50.062	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.039	50.211	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.010	49.026	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.019	43.551	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.020	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.015	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.007	44.514	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.034	43.490	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.018	42.965	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.019	44.197	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.005	47.507	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.015	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.009	45.802	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.910	0.963	49.737	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.010	0.001	47.745	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.042	50.410	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.010	50.162	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	0.003	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	0.008	44.974	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.020	39.989	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.025	37.587	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	-0.003	35.077	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	0.003	33.111	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.009	34.239	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.021	36.778	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.944	39.885	0.121	0.121	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.025	42.264	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.871	0.942	44.956	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.031	0.008	46.702	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.930	49.292	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.017	50.017	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.004	47.949	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	0.004	41.709	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.015	0.011	45.714	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.914	41.783	0.075	0.075	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.013	41.321	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.012	0.019	37.259	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.860	0.923	39.116	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.049	36.425	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.974	34.536	0.228	0.228	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.013	-0.004	33.540	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.020	-0.019	28.665	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.897	26.633	0.283	0.283	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.019	22.303	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.014	21.885	0.028	0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.004	-0.005	17.473	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.012	16.058	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.011	17.051	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.035	17.517	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.008	20.128	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.027	22.092	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.010	23.579	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.011	25.735	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.027	26.530	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.008	28.580	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.036	0.001	27.790	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.011	34.328	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.009	0.008	37.001	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.025	36.628	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.021	32.578	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.011	29.592	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	-0.003	27.129	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	0.001	25.421	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.019	0.024	20.466	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.019	18.615	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	0.009	18.306	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.021	15.494	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.029	17.539	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.817	10.166	0.646	0.646	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.014	12.576	0.056	0.056	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.008	14.640	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.022	-0.013	16.676	0.062	0.062	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.007	16.497	0.051	0.051	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.005	17.738	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.927	10.558	0.479	0.479	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.009	17.310	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.013	20.114	0.037	0.037	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.005	22.453	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.074	0.053	25.822	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.015	28.382	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.023	31.786	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.006	0.002	29.072	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.046	0.011	30.071	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.011	31.488	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.049	-0.023	29.216	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.010	29.608	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.024	26.311	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.036	26.911	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	-0.002	24.541	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.016	27.948	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.911	-0.947	29.435	-0.291	-0.291	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.017	-0.002	31.827	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.744	-0.853	34.323	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.037	-0.014	35.210	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.002	32.166	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	0.000	30.290	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.025	29.991	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.004	0.013	25.772	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.019	24.222	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.038	27.681	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.020	25.068	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	-0.001	27.580	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.005	0.011	26.391	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.859	-0.917	23.050	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.001	20.196	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.040	0.007	22.636	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.008	17.652	0.029	0.029	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.023	18.259	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.002	15.767	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.023	-0.026	19.063	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.034	0.011	21.091	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.002	23.723	0.026	0.026	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.002	26.438	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.826	28.599	-0.228	-0.228	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.020	29.935	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.938	33.217	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.004	33.275	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.024	30.986	0.017	0.017	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.001	26.517	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.053	-0.005	23.100	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.029	0.005	22.828	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.029	-0.008	22.497	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.001	20.094	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.056	0.028	26.205	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.797	29.300	-0.101	-0.101	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.904	0.947	30.888	0.090	0.090	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.016	-0.009	30.395	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.027	0.001	28.896	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.001	26.790	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	-0.002	24.873	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.006	20.016	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.017	16.940	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.006	16.587	0.018	0.018	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.012	10.507	0.063	0.063	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.877	10.392	-0.603	-0.603	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.006	0.004	8.777	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.016	6.026	0.183	0.183	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	0.001	8.454	-0.123	-0.123	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.030	9.768	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.001	10.764	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.010	12.757	0.045	0.045	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.018	0.014	6.835	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.008	9.919	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	11.653	0.083	0.083	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.019	5.531	0.022	0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.003	6.587	0.029	0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.033	10.669	0.052	0.052	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.018	14.007	0.089	0.089	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.008	11.117	0.092	0.092	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.008	13.137	0.088	0.088	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.006	15.155	0.079	0.079	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.032	-0.026	16.224	0.123	0.123	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.017	17.090	0.053	0.053	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.853	-0.914	11.616	-0.511	-0.511	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.980	0.958	12.872	0.413	0.413	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.035	5.711	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.009	7.731	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.013	0.036	9.580	-0.291	-0.291	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.016	0.011	10.873	0.321	0.321	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.965	14.158	0.718	0.718	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.013	0.008	12.394	0.176	0.176	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.074	0.016	16.127	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.029	-0.038	13.564	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.006	16.628	0.194	0.194	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.068	0.035	16.513	-0.178	-0.178	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.005	15.998	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.869	14.785	-2.218	-2.218	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.014	8.899	-0.301	-0.301	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.007	-0.018	11.357	-0.507	-0.507	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.014	12.376	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.041	-0.022	7.197	-0.307	-0.307	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.001	7.665	-0.533	-0.533	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.015	8.175	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.951	5.819	6.330	6.330	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.015	0.001	2.627	-2.134	-0.667	1.739	-0.641	-2.566	-0.004
238	A	238	ASN	0	-0.020	0.009	4.983	0.134	0.244	-0.001	-0.001	-0.109	0.000
239	A	239	TYR	0	0.020	0.014	3.600	-0.219	0.154	0.007	-0.040	-0.340	0.000
240	A	240	GLU	-1	-0.877	-0.886	8.258	-0.958	-0.958	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.005	11.824	-0.160	-0.160	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	0.004	13.437	0.111	0.111	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.002	15.137	0.063	0.063	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.027	18.927	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.827	-0.891	21.784	-0.641	-0.641	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.014	0.022	16.748	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.016	18.550	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.817	-0.892	20.192	-0.645	-0.645	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.030	0.001	20.628	0.037	0.037	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.019	0.001	15.697	0.027	0.027	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.023	19.727	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.021	22.735	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.018	17.108	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.029	19.575	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.021	20.444	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.054	-0.023	21.907	0.020	0.020	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.014	-0.025	17.789	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.014	20.794	0.012	0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.004	15.537	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.038	0.039	18.768	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.027	16.506	-0.111	-0.111	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.013	15.613	-0.171	-0.171	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.774	-0.837	15.360	-1.254	-1.254	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.016	11.521	-0.241	-0.241	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.027	11.095	-0.300	-0.300	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.016	10.558	-0.517	-0.517	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.019	9.530	-0.430	-0.430	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.003	5.481	-0.559	-0.559	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.916	5.719	1.272	1.272	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.910	6.620	-6.012	-6.012	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.005	0.008	3.026	-1.916	-0.976	0.046	-0.170	-0.816	-0.001
272	A	272	LEU	0	-0.023	-0.001	2.374	-7.223	-3.908	4.111	-2.380	-5.046	-0.016
273	A	273	GLN	0	-0.021	0.005	1.899	-19.617	-18.210	7.585	-4.067	-4.924	-0.055
274	A	274	ASN	0	-0.037	-0.018	2.683	-6.877	-4.454	3.927	-1.725	-4.625	-0.013
275	A	275	GLY	0	0.031	0.033	2.426	0.321	4.353	3.858	-2.354	-5.536	0.014
276	A	276	MET	0	-0.022	-0.015	2.356	-2.535	-3.025	4.181	0.988	-4.679	0.010
277	A	277	ASN	0	-0.101	-0.050	5.001	-0.119	0.169	0.000	-0.025	-0.263	0.000
278	A	278	GLY	0	0.012	0.009	6.624	-0.154	-0.154	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.962	7.506	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	-0.004	6.436	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.006	5.304	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.019	8.279	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.004	10.779	0.033	0.033	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.021	6.853	0.107	0.107	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.006	4.618	-0.209	-0.009	-0.001	-0.033	-0.167	0.000
286	A	286	LEU	0	-0.032	-0.014	2.345	-5.219	-2.388	2.072	-1.771	-3.132	-0.018
287	A	287	LEU	0	-0.023	-0.022	2.379	-3.001	-1.599	3.586	-0.767	-4.221	0.006
288	A	288	GLU	-1	-0.799	-0.826	4.828	-0.566	-0.452	0.000	-0.014	-0.099	0.000
289	A	289	ASP	-1	-0.729	-0.824	8.272	-1.035	-1.035	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.741	-0.831	10.749	-0.411	-0.411	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.006	12.079	0.102	0.102	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.012	15.082	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	0.000	17.139	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.004	18.728	0.031	0.031	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.712	-0.784	18.500	-0.454	-0.454	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.010	15.761	0.043	0.043	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.011	18.887	0.034	0.034	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.902	0.956	22.172	0.416	0.416	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.016	-0.032	18.653	0.036	0.036	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.039	19.674	0.014	0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.017	-0.004	22.373	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	0.005	25.480	0.023	0.023	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.017	27.182	0.019	0.019	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.014	28.588	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.047	-0.034	27.308	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.868	-0.911	33.289	-0.144	-0.144	0.000	0.000	0.000	0.000
307	A	602	HOH	0	0.001	-0.026	10.859	0.003	0.003	0.000	0.000	0.000	0.000
308	A	606	HOH	0	-0.050	-0.049	15.824	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	608	HOH	0	-0.040	-0.045	45.939	0.003	0.003	0.000	0.000	0.000	0.000
310	A	610	HOH	0	-0.049	-0.046	32.014	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	611	HOH	0	-0.028	-0.047	14.280	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	620	HOH	0	-0.019	-0.019	22.557	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	622	HOH	0	-0.016	-0.021	51.914	0.000	0.000	0.000	0.000	0.000	0.000
314	A	624	HOH	0	-0.040	-0.037	11.428	0.193	0.193	0.000	0.000	0.000	0.000
315	A	633	HOH	0	-0.004	-0.023	31.134	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	635	HOH	0	-0.021	-0.016	53.511	0.001	0.001	0.000	0.000	0.000	0.000
317	A	636	HOH	0	-0.043	-0.037	21.533	0.001	0.001	0.000	0.000	0.000	0.000
318	A	639	HOH	0	0.011	-0.005	49.654	0.001	0.001	0.000	0.000	0.000	0.000
319	A	642	HOH	0	0.005	-0.007	13.904	-0.054	-0.054	0.000	0.000	0.000	0.000
320	A	646	HOH	0	-0.029	-0.023	19.319	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	647	HOH	0	0.034	0.014	2.768	-0.388	0.383	0.619	-0.557	-0.832	-0.008
322	A	648	HOH	0	-0.038	-0.032	27.546	0.004	0.004	0.000	0.000	0.000	0.000
323	A	649	HOH	0	-0.045	-0.037	2.682	-0.773	0.712	0.294	-0.895	-0.885	-0.005
324	A	651	HOH	0	-0.014	-0.009	15.481	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	654	HOH	0	-0.051	-0.047	10.360	0.069	0.069	0.000	0.000	0.000	0.000
326	A	656	HOH	0	-0.016	-0.017	21.976	0.006	0.006	0.000	0.000	0.000	0.000
327	A	661	HOH	0	-0.041	-0.048	15.414	0.025	0.025	0.000	0.000	0.000	0.000
328	A	667	HOH	0	0.019	0.007	49.686	0.001	0.001	0.000	0.000	0.000	0.000
329	A	670	HOH	0	0.001	-0.004	49.050	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	671	HOH	0	-0.044	-0.040	20.069	0.029	0.029	0.000	0.000	0.000	0.000
331	A	673	HOH	0	-0.023	-0.021	22.010	0.015	0.015	0.000	0.000	0.000	0.000
332	A	676	HOH	0	-0.011	-0.007	44.950	0.001	0.001	0.000	0.000	0.000	0.000
333	A	679	HOH	0	-0.065	-0.056	20.711	0.001	0.001	0.000	0.000	0.000	0.000
334	A	680	HOH	0	-0.003	-0.001	42.091	0.000	0.000	0.000	0.000	0.000	0.000
335	A	684	HOH	0	-0.051	-0.040	46.781	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	685	HOH	0	-0.016	-0.017	18.062	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	686	HOH	0	-0.007	-0.006	25.841	0.006	0.006	0.000	0.000	0.000	0.000
338	A	687	HOH	0	-0.030	-0.025	35.552	0.000	0.000	0.000	0.000	0.000	0.000
339	A	688	HOH	0	-0.060	-0.041	16.577	0.021	0.021	0.000	0.000	0.000	0.000
340	A	689	HOH	0	-0.059	-0.069	51.174	0.001	0.001	0.000	0.000	0.000	0.000
341	A	691	HOH	0	-0.034	-0.026	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	693	HOH	0	-0.003	-0.009	20.946	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	695	HOH	0	-0.029	-0.038	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	699	HOH	0	-0.018	-0.025	21.070	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	703	HOH	0	0.023	0.020	22.123	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	705	HOH	0	-0.012	-0.018	38.624	0.003	0.003	0.000	0.000	0.000	0.000
347	A	706	HOH	0	-0.006	-0.003	18.828	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	708	HOH	0	-0.013	-0.016	18.882	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	710	HOH	0	-0.006	-0.021	23.242	0.000	0.000	0.000	0.000	0.000	0.000
350	A	711	HOH	0	-0.029	-0.028	8.372	0.011	0.011	0.000	0.000	0.000	0.000
351	A	712	HOH	0	-0.013	-0.009	44.301	0.001	0.001	0.000	0.000	0.000	0.000
352	A	714	HOH	0	-0.028	-0.018	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	716	HOH	0	-0.021	-0.034	17.273	0.023	0.023	0.000	0.000	0.000	0.000
354	A	717	HOH	0	-0.051	-0.042	51.635	0.001	0.001	0.000	0.000	0.000	0.000
355	A	718	HOH	0	-0.010	-0.010	19.953	0.016	0.016	0.000	0.000	0.000	0.000
356	A	725	HOH	0	0.022	0.003	54.903	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	726	HOH	0	0.002	-0.008	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	727	HOH	0	-0.010	-0.009	13.497	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	729	HOH	0	-0.024	-0.047	11.168	0.056	0.056	0.000	0.000	0.000	0.000
360	A	730	HOH	0	-0.019	-0.026	30.632	0.006	0.006	0.000	0.000	0.000	0.000
361	A	732	HOH	0	0.034	0.023	24.232	0.009	0.009	0.000	0.000	0.000	0.000
362	A	735	HOH	0	-0.005	-0.010	10.327	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	738	HOH	0	-0.040	-0.030	20.929	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	740	HOH	0	-0.050	-0.030	44.351	0.001	0.001	0.000	0.000	0.000	0.000
365	A	745	HOH	0	-0.006	-0.010	27.834	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	747	HOH	0	-0.040	-0.038	33.437	0.004	0.004	0.000	0.000	0.000	0.000
367	A	750	HOH	0	-0.021	-0.026	32.137	0.005	0.005	0.000	0.000	0.000	0.000
368	A	751	HOH	0	-0.015	-0.024	22.446	0.012	0.012	0.000	0.000	0.000	0.000
369	A	752	HOH	0	0.012	0.008	30.022	0.004	0.004	0.000	0.000	0.000	0.000
370	A	753	HOH	0	0.043	0.005	32.435	0.002	0.002	0.000	0.000	0.000	0.000
371	A	755	HOH	0	-0.009	-0.038	32.767	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	756	HOH	0	0.035	0.020	20.567	-0.032	-0.032	0.000	0.000	0.000	0.000
373	A	757	HOH	0	0.030	0.017	45.468	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	765	HOH	0	0.034	0.021	37.330	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	768	HOH	0	-0.014	-0.011	19.810	0.014	0.014	0.000	0.000	0.000	0.000
376	A	769	HOH	0	0.061	0.037	21.228	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	773	HOH	0	-0.011	-0.024	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	775	HOH	0	0.032	0.019	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	776	HOH	0	0.005	0.000	20.823	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	778	HOH	0	0.008	-0.002	30.382	0.005	0.005	0.000	0.000	0.000	0.000
381	A	779	HOH	0	-0.028	-0.023	41.814	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	780	HOH	0	0.009	-0.006	2.339	-3.849	-3.970	6.111	-1.985	-4.006	0.002
383	A	781	HOH	0	0.011	-0.001	28.703	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	783	HOH	0	-0.035	-0.029	19.654	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	788	HOH	0	0.017	0.002	53.536	0.000	0.000	0.000	0.000	0.000	0.000
386	A	794	HOH	0	0.054	0.042	55.337	0.000	0.000	0.000	0.000	0.000	0.000
387	A	795	HOH	0	-0.014	-0.008	55.606	0.000	0.000	0.000	0.000	0.000	0.000
388	A	796	HOH	0	0.035	0.008	18.006	-0.059	-0.059	0.000	0.000	0.000	0.000
389	A	798	HOH	0	-0.020	-0.018	22.338	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	800	HOH	0	-0.016	-0.012	49.665	0.001	0.001	0.000	0.000	0.000	0.000
391	A	802	HOH	0	-0.017	-0.017	7.023	0.003	0.003	0.000	0.000	0.000	0.000
392	A	808	HOH	0	-0.013	-0.014	23.878	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	840	HOH	0	-0.019	-0.016	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	843	HOH	0	-0.012	-0.015	55.156	0.001	0.001	0.000	0.000	0.000	0.000
395	A	845	HOH	0	0.021	0.015	60.133	0.000	0.000	0.000	0.000	0.000	0.000
396	A	854	HOH	0	0.025	0.021	53.647	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #397(A:506:QCP )