FMO DATABASE

FMODB ID: N34YQ

Calculation Name: 7BB2-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7BB2

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	398
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4680905.53597
FMO2-HF: Nuclear repulsion	4551844.716501
FMO2-HF: Total energy	-129060.819469
FMO2-MP2: Total energy	-129422.901651

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-3.683	0.718	0.147	-2.272	-2.275	-0.001

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.011

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].
3	A	3	PHE	0	0.029	0.005	3.735	-3.004	-0.712	-0.005	-1.207	-1.080	0.006
4	A	4	ARG	1	0.936	0.966	6.464	1.299	1.299	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.969	9.811	0.411	0.411	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.002	8.141	0.093	0.093	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.017	13.143	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.015	-0.017	15.318	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.002	-0.012	16.063	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.015	18.724	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.026	22.254	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.855	0.917	22.611	0.361	0.361	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.030	25.077	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.868	24.106	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.083	-0.024	28.220	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.016	30.527	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.022	30.231	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.006	33.114	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.003	-0.002	36.763	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.015	39.175	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.013	41.909	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	0.002	45.027	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.029	0.023	47.918	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.014	49.014	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.003	43.717	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.001	-0.017	40.568	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.017	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.024	34.539	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.005	36.579	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.004	30.962	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.016	34.801	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.006	31.697	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.895	35.759	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.905	38.316	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.004	39.799	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.004	38.507	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.007	36.470	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.004	37.412	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.021	37.337	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.889	39.976	0.095	0.095	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.049	-0.041	39.244	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.009	42.745	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.039	44.472	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.028	46.847	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.019	-0.029	48.203	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.007	49.890	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.951	50.859	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.799	-0.866	50.550	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.026	0.020	44.805	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.014	0.004	47.884	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.021	-0.020	49.692	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.065	0.075	47.895	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.016	50.843	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.048	-0.029	45.414	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.925	-0.946	50.434	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.800	-0.860	52.904	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	-0.007	50.556	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	0.002	48.710	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.028	0.005	52.228	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.776	0.870	55.567	0.057	0.057	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.848	0.945	50.764	0.071	0.071	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	-0.007	54.176	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.010	51.111	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.019	50.601	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.008	52.063	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.005	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.012	46.806	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.012	41.217	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.004	40.891	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.021	38.338	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.008	37.465	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.015	38.127	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	-0.003	41.264	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.011	42.756	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.023	-0.010	40.357	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.937	44.979	0.077	0.077	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.019	45.851	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.091	-0.056	48.159	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.014	48.966	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	0.003	47.351	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.007	46.431	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.038	45.442	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.015	-0.007	40.688	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.010	41.137	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.009	40.335	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.006	37.690	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.016	40.997	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.949	40.598	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.007	42.572	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.922	43.238	0.093	0.093	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.011	42.082	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.929	45.295	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.054	-0.018	41.781	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.001	40.124	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.025	33.993	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.005	36.449	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.956	31.486	0.173	0.173	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.027	0.028	31.258	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.007	27.695	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.915	0.936	26.483	0.257	0.257	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.045	28.117	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.931	0.952	27.395	0.242	0.242	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.024	0.017	29.926	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.009	26.943	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.906	30.260	0.138	0.138	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.020	25.630	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.009	27.207	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.004	26.415	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.016	23.366	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.015	0.046	21.140	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.019	17.586	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.009	20.648	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.014	18.997	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.007	21.224	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.009	0.008	23.585	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.041	25.684	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.010	28.016	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.021	-0.003	30.150	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.008	34.254	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.017	35.207	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.023	32.683	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.011	-0.032	27.473	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.013	27.905	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.002	23.781	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.012	19.269	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.003	19.431	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.003	15.780	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	0.003	19.102	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.015	20.697	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.021	22.471	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.816	22.442	0.196	0.196	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.026	26.047	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	-0.001	29.083	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.014	-0.018	30.569	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.000	0.006	30.513	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.006	26.143	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.947	24.812	0.178	0.178	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.023	24.829	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.001	-0.007	25.828	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.032	-0.016	27.539	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.071	0.052	30.847	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.010	33.910	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.046	0.026	36.622	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.018	0.003	32.142	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.035	0.000	33.530	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.015	35.040	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.022	29.619	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.016	28.178	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.025	25.662	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.043	21.573	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.036	0.014	20.235	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.018	19.953	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.798	-0.873	18.215	-0.527	-0.527	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.028	-0.027	18.511	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.843	-0.907	20.796	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.004	0.023	22.759	0.037	0.037	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.006	24.045	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.003	24.054	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.023	25.854	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.018	26.167	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.017	28.064	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.037	29.934	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.016	31.239	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.003	0.004	33.030	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.024	-0.005	35.479	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.909	33.899	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	0.000	34.765	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.034	0.005	36.483	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.016	33.578	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.043	0.035	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	0.001	29.660	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.075	-0.055	29.902	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.023	31.599	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.001	33.404	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.001	34.179	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.839	32.546	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.019	31.346	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.921	-0.938	34.805	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.012	37.123	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.029	37.328	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.007	36.225	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.024	30.420	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.015	34.273	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.021	35.987	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.003	34.463	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.012	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.778	41.373	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.935	42.723	0.072	0.072	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.023	-0.008	43.046	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.003	45.400	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.008	44.688	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.009	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	-0.007	38.934	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	0.014	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.014	35.705	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.007	34.209	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.896	27.988	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.041	28.760	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.011	22.573	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.001	0.000	21.811	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.031	21.358	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.011	20.315	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.008	17.894	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	0.013	16.493	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.003	16.351	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	14.698	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.015	11.740	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	11.624	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.030	12.399	0.039	0.039	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.008	8.263	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.005	7.502	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.034	0.018	8.248	0.160	0.160	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	0.001	6.042	0.174	0.174	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.016	-0.024	3.427	-1.318	-0.261	0.045	-0.492	-0.610	-0.003
215	A	215	GLY	0	0.002	0.016	4.670	0.494	0.601	-0.001	-0.011	-0.094	0.000
216	A	216	ASP	-1	-0.857	-0.875	7.434	0.760	0.760	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.877	0.885	9.847	-0.331	-0.331	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.066	-0.020	12.784	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.040	0.017	12.060	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.019	15.518	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.016	-0.017	18.769	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.953	22.438	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.005	25.152	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.077	0.015	25.328	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.028	26.622	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	0.021	29.060	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.028	27.747	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.026	0.022	30.231	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.726	-0.789	32.193	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.015	-0.005	24.446	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.008	29.307	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	-0.003	30.794	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.007	29.076	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.065	0.033	27.170	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.010	-0.003	28.866	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.865	0.947	31.626	0.025	0.025	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.015	28.009	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	-0.008	28.749	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.002	21.583	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.833	-0.873	26.482	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.004	27.604	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.006	23.466	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.002	27.324	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.021	27.343	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.880	27.442	-0.132	-0.132	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.019	23.688	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	-0.004	22.832	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.920	23.145	-0.121	-0.121	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.015	20.071	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.008	0.004	17.649	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.015	0.023	18.686	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.025	17.119	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.054	0.032	12.185	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.062	-0.040	15.122	0.037	0.037	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.018	17.771	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.061	-0.024	9.534	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.007	-0.022	11.896	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.030	14.457	0.055	0.055	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.007	15.235	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.032	0.049	18.772	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.028	20.295	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.019	21.785	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.838	21.978	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.004	0.021	15.177	0.024	0.024	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.035	20.205	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.007	0.001	23.120	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	0.003	19.017	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.036	0.013	20.146	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.845	0.904	21.665	0.020	0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.770	-0.811	23.105	0.075	0.075	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.012	0.003	17.519	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.029	-0.003	22.042	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.051	0.026	24.837	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.012	23.752	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.033	22.690	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.016	0.021	16.361	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.016	19.354	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.001	20.281	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.857	0.946	15.386	-0.170	-0.170	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.017	-0.017	12.816	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.010	0.005	11.375	0.070	0.070	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.013	6.586	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.001	0.019	9.083	-0.130	-0.130	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.039	11.120	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.001	14.383	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.019	17.303	0.012	0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.017	16.967	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.809	-0.840	14.245	-0.281	-0.281	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.748	-0.829	16.951	-0.232	-0.232	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.805	-0.882	17.463	-0.275	-0.275	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.003	-0.002	11.937	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.010	-0.004	15.250	0.034	0.034	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	0.002	14.867	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.029	-0.006	14.621	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.715	-0.802	13.405	-0.659	-0.659	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.008	9.587	-0.195	-0.195	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.026	-0.008	9.704	-0.188	-0.188	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.816	0.913	10.960	0.815	0.815	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.040	-0.030	6.927	-0.388	-0.388	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.054	-0.015	5.135	-0.752	-0.752	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.024	0.019	4.746	0.244	0.260	-0.001	-0.007	-0.008	0.000
302	A	302	GLY	0	0.043	0.022	6.414	0.131	0.131	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.050	8.480	0.101	0.101	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.006	-0.008	7.816	0.029	0.029	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.015	4.593	0.092	0.176	-0.001	-0.014	-0.069	0.000
306	A	306	GLN	-1	-0.919	-0.942	7.552	0.527	0.527	0.000	0.000	0.000	0.000
307	A	528	HOH	0	-0.027	-0.018	56.031	0.000	0.000	0.000	0.000	0.000	0.000
308	A	532	HOH	0	-0.007	-0.002	27.788	0.007	0.007	0.000	0.000	0.000	0.000
309	A	533	HOH	0	-0.018	-0.030	28.842	0.001	0.001	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.001	-0.006	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	542	HOH	0	-0.055	-0.053	29.035	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	543	HOH	0	-0.031	-0.029	36.556	0.001	0.001	0.000	0.000	0.000	0.000
313	A	545	HOH	0	0.002	-0.005	30.386	0.001	0.001	0.000	0.000	0.000	0.000
314	A	547	HOH	0	0.033	0.026	31.936	0.000	0.000	0.000	0.000	0.000	0.000
315	A	548	HOH	0	0.008	0.003	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	549	HOH	0	-0.037	-0.040	53.019	0.001	0.001	0.000	0.000	0.000	0.000
317	A	551	HOH	0	-0.029	-0.039	21.961	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	552	HOH	0	-0.046	-0.040	36.016	0.002	0.002	0.000	0.000	0.000	0.000
319	A	553	HOH	0	-0.024	-0.021	31.096	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.041	-0.034	20.543	0.002	0.002	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.040	-0.038	30.024	0.000	0.000	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.069	-0.053	8.107	0.059	0.059	0.000	0.000	0.000	0.000
323	A	567	HOH	0	0.008	-0.020	17.079	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	569	HOH	0	0.022	-0.005	19.177	0.006	0.006	0.000	0.000	0.000	0.000
325	A	572	HOH	0	-0.017	-0.025	38.212	0.001	0.001	0.000	0.000	0.000	0.000
326	A	574	HOH	0	0.025	0.014	22.910	0.006	0.006	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.045	-0.048	23.538	0.007	0.007	0.000	0.000	0.000	0.000
328	A	576	HOH	0	-0.019	-0.017	6.704	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	580	HOH	0	0.010	0.007	18.327	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	582	HOH	0	-0.049	-0.046	24.465	0.001	0.001	0.000	0.000	0.000	0.000
331	A	583	HOH	0	-0.018	-0.023	16.890	0.005	0.005	0.000	0.000	0.000	0.000
332	A	585	HOH	0	0.000	-0.005	32.594	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.017	-0.014	28.286	0.001	0.001	0.000	0.000	0.000	0.000
334	A	587	HOH	0	-0.039	-0.029	35.051	0.002	0.002	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.062	-0.051	15.925	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	590	HOH	0	-0.050	-0.035	26.658	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	592	HOH	0	-0.039	-0.031	23.132	0.000	0.000	0.000	0.000	0.000	0.000
338	A	598	HOH	0	-0.026	-0.035	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	602	HOH	0	0.005	-0.004	2.888	-0.189	0.656	0.110	-0.541	-0.414	-0.004
340	A	604	HOH	0	-0.034	-0.040	35.177	0.000	0.000	0.000	0.000	0.000	0.000
341	A	605	HOH	0	-0.026	-0.021	21.100	0.012	0.012	0.000	0.000	0.000	0.000
342	A	610	HOH	0	-0.063	-0.055	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	611	HOH	0	0.004	-0.006	29.432	0.003	0.003	0.000	0.000	0.000	0.000
344	A	612	HOH	0	-0.050	-0.037	28.973	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	614	HOH	0	-0.021	-0.023	10.020	-0.033	-0.033	0.000	0.000	0.000	0.000
346	A	615	HOH	0	-0.010	-0.013	27.713	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	616	HOH	0	0.001	-0.004	23.178	0.005	0.005	0.000	0.000	0.000	0.000
348	A	617	HOH	0	-0.060	-0.050	21.521	0.014	0.014	0.000	0.000	0.000	0.000
349	A	619	HOH	0	0.011	0.002	25.665	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	620	HOH	0	-0.041	-0.031	7.864	-0.059	-0.059	0.000	0.000	0.000	0.000
351	A	621	HOH	0	-0.023	-0.024	45.977	0.001	0.001	0.000	0.000	0.000	0.000
352	A	623	HOH	0	-0.028	-0.021	51.674	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	624	HOH	0	-0.003	-0.042	42.873	0.001	0.001	0.000	0.000	0.000	0.000
354	A	626	HOH	0	0.003	-0.005	21.436	0.006	0.006	0.000	0.000	0.000	0.000
355	A	627	HOH	0	-0.005	-0.009	11.185	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	628	HOH	0	-0.018	-0.007	34.672	0.001	0.001	0.000	0.000	0.000	0.000
357	A	630	HOH	0	-0.057	-0.046	23.918	0.006	0.006	0.000	0.000	0.000	0.000
358	A	632	HOH	0	-0.025	-0.030	15.660	-0.028	-0.028	0.000	0.000	0.000	0.000
359	A	633	HOH	0	-0.021	-0.015	53.943	0.000	0.000	0.000	0.000	0.000	0.000
360	A	635	HOH	0	-0.020	-0.027	31.276	0.006	0.006	0.000	0.000	0.000	0.000
361	A	638	HOH	0	-0.042	-0.041	40.720	0.000	0.000	0.000	0.000	0.000	0.000
362	A	643	HOH	0	-0.014	-0.037	15.861	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	645	HOH	0	-0.017	-0.027	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	648	HOH	0	-0.016	-0.011	43.385	0.000	0.000	0.000	0.000	0.000	0.000
365	A	649	HOH	0	0.004	-0.007	40.885	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	652	HOH	0	0.010	0.004	16.537	0.007	0.007	0.000	0.000	0.000	0.000
367	A	653	HOH	0	-0.002	0.000	53.325	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	657	HOH	0	0.003	-0.006	24.632	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	661	HOH	0	-0.032	-0.027	28.340	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	663	HOH	0	-0.036	-0.043	21.138	0.010	0.010	0.000	0.000	0.000	0.000
371	A	664	HOH	0	-0.013	-0.029	11.427	-0.049	-0.049	0.000	0.000	0.000	0.000
372	A	667	HOH	0	0.004	0.005	18.388	0.009	0.009	0.000	0.000	0.000	0.000
373	A	669	HOH	0	-0.002	-0.006	33.650	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	670	HOH	0	0.033	0.002	35.787	0.000	0.000	0.000	0.000	0.000	0.000
375	A	680	HOH	0	0.032	0.019	44.255	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	683	HOH	0	0.004	-0.004	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	687	HOH	0	-0.010	-0.011	13.620	-0.048	-0.048	0.000	0.000	0.000	0.000
378	A	689	HOH	0	0.058	0.036	31.067	0.001	0.001	0.000	0.000	0.000	0.000
379	A	694	HOH	0	0.003	-0.002	27.716	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	699	HOH	0	0.001	-0.010	50.034	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	701	HOH	0	0.005	-0.005	12.156	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	704	HOH	0	0.008	-0.002	32.919	0.000	0.000	0.000	0.000	0.000	0.000
383	A	707	HOH	0	-0.019	-0.018	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	711	HOH	0	0.006	-0.003	25.100	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	713	HOH	0	0.004	-0.004	21.574	0.001	0.001	0.000	0.000	0.000	0.000
386	A	716	HOH	0	0.001	-0.005	24.348	0.001	0.001	0.000	0.000	0.000	0.000
387	A	717	HOH	0	0.024	0.013	22.631	0.006	0.006	0.000	0.000	0.000	0.000
388	A	720	HOH	0	0.002	-0.009	21.730	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	723	HOH	0	-0.013	-0.017	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	727	HOH	0	-0.008	-0.006	30.017	0.003	0.003	0.000	0.000	0.000	0.000
391	A	740	HOH	0	0.008	-0.003	19.379	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	747	HOH	0	0.041	0.023	13.438	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	748	HOH	0	-0.040	-0.028	23.609	0.007	0.007	0.000	0.000	0.000	0.000
394	A	754	HOH	0	-0.035	-0.030	20.505	0.004	0.004	0.000	0.000	0.000	0.000
395	A	756	HOH	0	-0.021	-0.022	23.439	0.003	0.003	0.000	0.000	0.000	0.000
396	A	792	HOH	0	-0.034	-0.028	54.881	0.000	0.000	0.000	0.000	0.000	0.000
397	A	820	HOH	0	0.016	0.005	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	841	HOH	0	0.013	0.003	51.524	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )