FMO DATABASE

FMODB ID: MMY4Z

Calculation Name: 6YVF-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 2-[[(1r)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

ligand 3-letter code: A82

PDB ID: 6YVF

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge	A82=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4719347.97552
FMO2-HF: Nuclear repulsion	4590217.18405
FMO2-HF: Total energy	-129130.791471
FMO2-MP2: Total energy	-129493.613127

3D Structure

Snapshot

Ligand structure

A82

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.
-31.525	-6.273	31.118	-15.214	-41.158	-0.038

Interactive mode: IFIE and PIEDA for fragment #382(A:401:A82 )

Summations of interaction energy for fragment #382(A:401:A82 )

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.
-31.525	-6.2729999999999	31.118	-15.214	-41.158	0.038

Interaction energy analysis for fragmet #382(A:401:A82 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.963 / q_NPA : -0.983

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	-0.021	-0.006	44.216	-0.091	-0.091	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.026	-0.012	43.758	0.057	0.057	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.020	0.004	37.533	0.146	0.146	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.930	0.943	37.136	-7.692	-7.692	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.870	0.943	32.479	-8.725	-8.725	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.002	32.110	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.019	27.337	0.165	0.165	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.033	-0.021	25.196	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	-0.001	26.685	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.016	23.174	0.291	0.291	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.025	22.210	0.498	0.498	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.938	19.678	-12.271	-12.271	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.029	17.096	0.897	0.897	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.891	17.607	12.490	12.490	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.007	18.470	0.204	0.204	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.050	-0.025	13.383	0.923	0.923	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.015	13.378	1.275	1.275	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	11.078	-0.394	-0.394	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.010	-0.001	14.435	-0.624	-0.624	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.010	10.246	0.859	0.859	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	-0.010	13.221	-0.827	-0.827	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.023	0.007	11.385	0.897	0.897	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.034	-0.024	14.354	-0.725	-0.725	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	0.009	16.871	-0.330	-0.330	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	-0.006	16.916	-0.781	-0.781	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.033	0.027	16.869	0.931	0.931	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.077	-0.028	13.230	-0.724	-0.724	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.021	15.143	0.172	0.172	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.004	10.999	0.616	0.616	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.003	10.265	-1.105	-1.105	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.017	8.780	0.787	0.787	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.003	8.715	-2.334	-2.334	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.893	7.574	32.212	32.212	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.912	5.562	45.169	45.169	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.005	2.532	3.614	4.917	0.823	-0.395	-1.731	-0.002
36	A	36	VAL	0	-0.020	-0.014	4.638	-5.099	-4.931	0.000	-0.010	-0.158	0.000
37	A	37	TYR	0	-0.032	-0.032	5.231	2.659	2.659	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.002	7.358	-2.079	-2.079	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.019	9.803	1.168	1.168	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.910	10.696	-18.011	-18.011	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.016	11.585	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.015	-0.011	11.069	-0.866	-0.866	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.038	9.226	-0.355	-0.355	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.063	-0.013	12.645	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.026	0.024	15.835	-0.333	-0.333	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.027	19.129	0.044	0.044	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.983	-0.983	21.922	10.607	10.607	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.802	-0.908	17.287	12.931	12.931	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.072	-0.035	18.714	0.304	0.304	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.020	20.612	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.039	-0.042	20.793	0.135	0.135	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.048	15.860	0.033	0.033	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.021	0.015	12.694	0.715	0.715	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.029	10.964	0.400	0.400	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.941	8.153	18.425	18.425	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.905	-0.953	7.884	15.023	15.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.045	10.018	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.010	4.704	0.131	0.269	0.000	-0.006	-0.132	0.000
59	A	59	ILE	0	0.001	0.008	5.711	0.544	0.544	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.933	6.769	-14.760	-14.760	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.965	7.029	-17.302	-17.302	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.013	5.937	0.783	0.783	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.029	2.327	-6.468	-4.238	1.153	-1.299	-2.084	0.020
64	A	64	HIS	0	0.052	0.061	6.410	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.019	9.542	-1.323	-1.323	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.003	6.446	-1.222	-1.222	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.016	10.897	0.823	0.823	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.017	9.084	-0.337	-0.337	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.007	-0.004	12.518	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.047	0.024	14.422	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	-0.004	16.103	-0.579	-0.579	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.013	19.777	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.044	-0.005	16.777	-0.227	-0.227	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.007	15.313	1.167	1.167	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.005	10.786	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.942	0.985	9.140	-19.842	-19.842	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.015	6.321	1.987	1.987	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.024	2.961	-2.499	-1.378	0.075	-0.141	-1.054	0.000
79	A	79	GLY	0	0.002	-0.011	2.403	-5.068	-2.827	7.825	-5.143	-4.924	-0.002
80	A	80	HIS	0	-0.033	0.022	2.404	-11.116	-8.662	2.036	1.505	-5.995	0.012
81	A	81	SER	0	0.013	0.009	2.287	-10.399	-6.250	11.192	-4.746	-10.596	-0.001
82	A	82	MET	0	0.021	0.035	3.114	-1.749	-2.106	0.051	0.886	-0.580	0.000
83	A	83	GLN	0	0.030	0.003	5.918	3.872	3.872	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.079	-0.033	8.551	-1.982	-1.982	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	-0.003	11.028	-0.329	-0.329	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.014	7.419	-1.037	-1.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.018	5.725	1.369	1.369	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.937	0.974	2.247	-52.826	-51.476	1.669	-0.814	-2.205	0.005
89	A	89	LEU	0	0.000	-0.019	2.532	-0.924	1.296	1.444	-1.323	-2.342	-0.020
90	A	90	LYS	1	0.911	0.988	2.489	-70.145	-63.966	4.533	-2.762	-7.950	0.030
91	A	91	VAL	0	0.000	-0.005	3.904	-5.914	-5.528	0.039	-0.081	-0.344	0.002
92	A	92	ASP	-1	-0.882	-0.945	6.747	24.935	24.935	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.017	-0.009	7.918	-1.930	-1.930	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.001	10.125	1.263	1.263	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.011	10.944	-3.248	-3.248	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.012	0.022	12.998	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.955	16.156	-15.341	-15.341	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.005	11.896	0.153	0.153	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.013	0.009	14.678	-0.581	-0.581	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.971	0.980	15.202	-13.568	-13.568	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.044	-0.028	9.251	-0.905	-0.905	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.918	0.945	14.203	-16.042	-16.042	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.023	8.561	-1.031	-1.031	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.015	14.239	-0.366	-0.366	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.914	17.621	-15.241	-15.241	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.024	19.255	-0.550	-0.550	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.023	0.001	22.673	-0.291	-0.291	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.004	26.031	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.012	28.243	-0.209	-0.209	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.023	0.001	26.494	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.047	-0.047	27.488	0.213	0.213	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	-0.003	22.325	0.463	0.463	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.014	24.062	-0.472	-0.472	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.016	21.667	0.714	0.714	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.010	19.473	-0.509	-0.509	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.026	0.029	20.616	0.602	0.602	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.021	0.012	19.020	-0.185	-0.185	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.012	21.031	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.017	19.365	0.088	0.088	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.055	0.032	17.299	0.092	0.092	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.024	18.036	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.029	20.557	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.013	22.655	-0.461	-0.461	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	-0.006	25.189	-0.485	-0.485	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	0.001	24.871	0.459	0.459	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.001	25.246	-0.467	-0.467	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.034	0.029	26.673	0.603	0.603	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.010	25.694	-0.230	-0.230	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.023	27.797	0.102	0.102	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.029	22.578	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.754	0.868	26.813	-9.433	-9.433	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.017	28.891	0.369	0.369	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	-0.002	30.400	0.357	0.357	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.024	25.025	0.250	0.250	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.014	25.161	0.347	0.347	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.000	23.386	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.926	0.963	26.970	-8.850	-8.850	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.019	26.593	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.066	-0.037	26.794	-0.367	-0.367	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	-0.015	21.952	0.387	0.387	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.044	25.403	-0.283	-0.283	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.057	0.016	24.042	0.645	0.645	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.019	0.014	20.911	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.016	0.020	20.139	0.602	0.602	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.032	-0.001	17.169	0.220	0.220	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.014	14.395	0.261	0.261	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.022	14.965	0.396	0.396	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.003	13.987	0.181	0.181	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.025	17.253	-0.892	-0.892	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.032	18.421	0.872	0.872	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.034	-0.013	20.300	-1.217	-1.217	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.009	21.241	0.779	0.779	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.899	-0.943	22.974	11.304	11.304	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.010	-0.013	24.189	0.258	0.258	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.833	-0.927	22.740	13.423	13.423	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.078	-0.026	18.967	1.062	1.062	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.003	17.411	-0.641	-0.641	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.007	17.014	1.314	1.314	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	0.009	14.016	-0.894	-0.894	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.010	16.259	0.359	0.359	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.014	17.416	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.043	11.150	0.601	0.601	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.021	15.927	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.019	-0.003	13.754	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.005	-0.002	18.508	-0.340	-0.340	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.884	-0.940	22.126	10.061	10.061	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.016	-0.003	25.727	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.049	0.014	28.224	-0.212	-0.212	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.067	-0.037	31.618	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.026	30.972	-0.249	-0.249	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.010	28.875	0.022	0.022	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.021	-0.010	24.078	0.325	0.325	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.018	22.802	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.007	18.851	0.237	0.237	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.015	14.126	-0.305	-0.305	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.776	-0.875	14.721	18.515	18.515	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.014	10.499	0.358	0.358	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.993	-0.974	10.073	25.558	25.558	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.008	11.465	0.664	0.664	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.007	-0.001	12.537	-0.985	-0.985	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	-0.004	16.048	-0.236	-0.236	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.024	18.761	-0.246	-0.246	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.014	-0.020	21.668	-0.327	-0.327	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.027	23.342	0.452	0.452	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.002	22.738	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	0.006	19.892	0.630	0.630	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.720	-0.813	15.481	15.850	15.850	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.904	0.938	16.364	-13.377	-13.377	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.021	0.011	21.251	-0.386	-0.386	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.010	0.006	24.470	-0.492	-0.492	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.014	26.615	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.014	-0.002	23.354	0.104	0.104	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	-0.014	28.893	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.011	30.571	0.155	0.155	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.009	31.434	-0.267	-0.267	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.018	33.774	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.852	-0.926	33.839	9.141	9.141	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.001	0.002	35.253	-0.177	-0.177	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.010	35.583	0.187	0.187	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.049	-0.006	32.090	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.033	36.278	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	0.008	35.506	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.002	32.595	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	0.012	37.087	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.008	40.318	-0.168	-0.168	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.020	38.057	-0.137	-0.137	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.036	-0.024	39.208	-0.131	-0.131	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	40.852	-0.159	-0.159	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.028	42.535	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.012	40.806	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.027	-0.008	42.893	-0.110	-0.110	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.004	0.001	45.829	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.019	43.423	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.037	-0.032	43.595	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	0.004	47.737	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.922	48.139	6.255	6.255	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.994	0.974	49.792	-5.572	-5.572	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.095	-0.052	50.692	-0.113	-0.113	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.013	48.013	-0.103	-0.103	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.008	50.656	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.026	0.020	53.817	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.929	0.968	56.586	-5.038	-5.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.022	0.006	55.946	-0.097	-0.097	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.087	0.034	53.608	0.109	0.109	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.015	-0.034	50.535	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.011	51.264	0.041	0.041	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.036	44.649	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.014	47.633	0.182	0.182	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.854	-0.886	49.417	5.945	5.945	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.015	44.124	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.007	44.075	0.115	0.115	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	-0.003	46.608	0.058	0.058	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.020	-0.005	48.254	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.008	43.320	0.046	0.046	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.003	43.040	0.071	0.071	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.919	0.985	45.022	-5.959	-5.959	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.045	-0.035	45.425	-0.082	-0.082	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	0.000	40.671	0.093	0.093	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	0.009	40.222	0.177	0.177	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.887	-0.946	34.063	8.982	8.982	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.001	38.580	-0.177	-0.177	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.006	39.501	0.203	0.203	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.015	-0.007	38.130	-0.145	-0.145	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.018	-0.032	40.823	-0.153	-0.153	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.828	-0.904	36.000	8.658	8.658	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.016	35.032	-0.133	-0.133	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.011	38.582	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.913	39.143	7.603	7.603	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.035	-0.011	34.008	0.020	0.020	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.048	-0.024	37.709	0.024	0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.027	40.502	-0.189	-0.189	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.030	-0.020	38.513	-0.203	-0.203	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.012	39.263	-0.128	-0.128	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.024	42.741	-0.205	-0.205	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.023	45.028	-0.175	-0.175	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.063	-0.032	42.317	-0.215	-0.215	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.029	-0.024	45.839	-0.170	-0.170	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.016	48.513	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.036	-0.001	48.771	-0.138	-0.138	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.039	0.023	48.396	0.189	0.189	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.030	44.090	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.028	46.958	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.779	-0.875	49.363	5.863	5.863	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.019	45.932	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.028	46.347	0.065	0.065	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.023	48.181	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.012	50.064	-0.105	-0.105	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.002	43.902	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.893	0.954	48.226	-5.862	-5.862	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.900	-0.963	50.299	5.595	5.595	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.004	47.955	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	0.005	45.201	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.033	-0.018	49.246	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.017	52.772	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.006	0.017	50.723	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	-0.005	46.404	-0.067	-0.067	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.021	-0.007	51.952	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.016	53.127	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.964	51.587	-5.953	-5.953	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.018	48.129	0.060	0.060	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.010	-0.007	45.435	-0.126	-0.126	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.018	42.239	0.146	0.146	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.012	43.541	0.144	0.144	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.001	41.415	0.034	0.034	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.004	44.475	-0.146	-0.146	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.013	41.688	-0.079	-0.079	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.019	42.935	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.821	-0.852	38.092	8.049	8.049	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.742	-0.855	35.664	8.564	8.564	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.850	31.367	9.853	9.853	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.019	32.845	0.203	0.203	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.009	-0.017	30.391	-0.293	-0.293	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.003	33.695	-0.130	-0.130	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.001	0.013	28.784	-0.196	-0.196	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.706	-0.823	30.821	9.868	9.868	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.014	-0.011	33.385	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.021	0.011	35.948	-0.179	-0.179	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.927	0.974	29.615	-9.958	-9.958	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.024	-0.029	34.621	-0.311	-0.311	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.042	36.512	-0.199	-0.199	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.064	-0.008	36.684	-0.190	-0.190	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.013	0.013	36.782	-0.090	-0.090	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.024	-0.006	31.123	0.041	0.041	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.053	-0.024	31.703	0.137	0.137	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.051	-0.029	26.316	0.181	0.181	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.909	-0.941	24.392	11.369	11.369	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.000	0.000	5.646	0.768	0.768	0.000	0.000	0.000	0.000
308	A	517	HOH	0	-0.028	-0.071	36.083	0.056	0.056	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.047	-0.065	30.876	-0.122	-0.122	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.045	-0.054	7.846	-0.971	-0.971	0.000	0.000	0.000	0.000
311	A	538	HOH	0	0.041	0.025	3.715	-2.054	-1.748	0.002	-0.137	-0.171	0.001
312	A	543	HOH	0	-0.013	-0.040	3.484	-1.093	-0.791	0.009	-0.118	-0.192	0.000
313	A	545	HOH	0	-0.031	-0.036	54.983	0.033	0.033	0.000	0.000	0.000	0.000
314	A	547	HOH	0	0.015	-0.029	7.392	0.743	0.743	0.000	0.000	0.000	0.000
315	A	548	HOH	0	0.001	-0.022	18.117	0.226	0.226	0.000	0.000	0.000	0.000
316	A	550	HOH	0	-0.025	-0.026	26.427	-0.096	-0.096	0.000	0.000	0.000	0.000
317	A	556	HOH	0	-0.022	-0.019	19.834	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	561	HOH	0	0.020	0.017	10.424	-0.272	-0.272	0.000	0.000	0.000	0.000
319	A	565	HOH	0	0.021	0.029	28.625	-0.124	-0.124	0.000	0.000	0.000	0.000
320	A	570	HOH	0	-0.055	-0.053	18.066	-0.312	-0.312	0.000	0.000	0.000	0.000
321	A	571	HOH	0	0.011	0.022	6.556	1.450	1.450	0.000	0.000	0.000	0.000
322	A	575	HOH	0	-0.082	-0.063	6.542	-0.911	-0.911	0.000	0.000	0.000	0.000
323	A	576	HOH	0	-0.039	-0.026	57.428	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	578	HOH	0	0.049	0.032	42.697	-0.075	-0.075	0.000	0.000	0.000	0.000
325	A	580	HOH	0	-0.045	-0.045	55.149	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	583	HOH	0	-0.020	-0.019	10.087	-0.104	-0.104	0.000	0.000	0.000	0.000
327	A	590	HOH	0	-0.033	-0.027	59.709	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	595	HOH	0	-0.004	0.008	17.436	0.032	0.032	0.000	0.000	0.000	0.000
329	A	596	HOH	0	-0.036	-0.038	48.427	0.029	0.029	0.000	0.000	0.000	0.000
330	A	598	HOH	0	-0.023	-0.021	28.786	0.044	0.044	0.000	0.000	0.000	0.000
331	A	602	HOH	0	0.009	0.011	20.319	-0.326	-0.326	0.000	0.000	0.000	0.000
332	A	603	HOH	0	-0.054	-0.048	53.329	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	605	HOH	0	-0.049	-0.032	24.190	0.121	0.121	0.000	0.000	0.000	0.000
334	A	609	HOH	0	0.034	0.027	23.966	0.225	0.225	0.000	0.000	0.000	0.000
335	A	610	HOH	0	-0.030	-0.024	10.180	0.363	0.363	0.000	0.000	0.000	0.000
336	A	613	HOH	0	-0.010	-0.021	20.931	-0.091	-0.091	0.000	0.000	0.000	0.000
337	A	615	HOH	0	-0.016	-0.016	43.345	-0.059	-0.059	0.000	0.000	0.000	0.000
338	A	617	HOH	0	0.012	-0.012	17.135	-0.280	-0.280	0.000	0.000	0.000	0.000
339	A	618	HOH	0	-0.012	-0.001	53.184	0.054	0.054	0.000	0.000	0.000	0.000
340	A	621	HOH	0	0.003	-0.010	37.202	0.093	0.093	0.000	0.000	0.000	0.000
341	A	622	HOH	0	-0.003	0.002	53.690	0.016	0.016	0.000	0.000	0.000	0.000
342	A	624	HOH	0	-0.022	-0.017	26.981	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	625	HOH	0	-0.006	-0.010	13.298	0.201	0.201	0.000	0.000	0.000	0.000
344	A	632	HOH	0	-0.014	-0.019	52.609	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	633	HOH	0	-0.006	-0.004	22.545	0.123	0.123	0.000	0.000	0.000	0.000
346	A	634	HOH	0	-0.023	-0.025	8.127	1.159	1.159	0.000	0.000	0.000	0.000
347	A	637	HOH	0	0.029	0.022	12.391	0.695	0.695	0.000	0.000	0.000	0.000
348	A	638	HOH	0	0.024	0.008	14.805	0.283	0.283	0.000	0.000	0.000	0.000
349	A	640	HOH	0	0.010	0.008	17.692	0.220	0.220	0.000	0.000	0.000	0.000
350	A	643	HOH	0	-0.026	-0.015	14.853	-0.386	-0.386	0.000	0.000	0.000	0.000
351	A	646	HOH	0	-0.023	-0.017	13.904	-0.246	-0.246	0.000	0.000	0.000	0.000
352	A	647	HOH	0	-0.027	-0.025	15.160	0.228	0.228	0.000	0.000	0.000	0.000
353	A	650	HOH	0	-0.016	-0.009	31.638	0.020	0.020	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.045	-0.023	32.096	0.030	0.030	0.000	0.000	0.000	0.000
355	A	657	HOH	0	-0.004	0.000	41.274	0.062	0.062	0.000	0.000	0.000	0.000
356	A	659	HOH	0	-0.016	-0.004	47.744	0.022	0.022	0.000	0.000	0.000	0.000
357	A	661	HOH	0	-0.029	-0.017	12.953	-0.367	-0.367	0.000	0.000	0.000	0.000
358	A	663	HOH	0	-0.031	-0.023	17.018	0.039	0.039	0.000	0.000	0.000	0.000
359	A	665	HOH	0	0.004	-0.006	15.169	-0.310	-0.310	0.000	0.000	0.000	0.000
360	A	669	HOH	0	-0.029	-0.016	20.080	0.207	0.207	0.000	0.000	0.000	0.000
361	A	671	HOH	0	0.016	0.014	52.397	0.033	0.033	0.000	0.000	0.000	0.000
362	A	675	HOH	0	0.005	0.000	18.687	0.271	0.271	0.000	0.000	0.000	0.000
363	A	680	HOH	0	0.000	0.009	53.896	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	685	HOH	0	0.036	0.022	48.717	0.017	0.017	0.000	0.000	0.000	0.000
365	A	686	HOH	0	0.028	0.013	45.959	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	691	HOH	0	0.030	0.018	49.887	0.012	0.012	0.000	0.000	0.000	0.000
367	A	693	HOH	0	0.004	0.005	33.741	0.027	0.027	0.000	0.000	0.000	0.000
368	A	695	HOH	0	-0.007	-0.010	32.086	-0.138	-0.138	0.000	0.000	0.000	0.000
369	A	696	HOH	0	0.033	0.020	18.062	-0.115	-0.115	0.000	0.000	0.000	0.000
370	A	705	HOH	0	0.006	0.008	36.857	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	722	HOH	0	-0.001	-0.017	43.866	0.030	0.030	0.000	0.000	0.000	0.000
372	A	727	HOH	0	0.001	0.003	20.305	0.215	0.215	0.000	0.000	0.000	0.000
373	A	730	HOH	0	-0.007	-0.004	9.341	-0.459	-0.459	0.000	0.000	0.000	0.000
374	A	731	HOH	0	0.054	0.037	5.473	0.488	0.488	0.000	0.000	0.000	0.000
375	A	737	HOH	0	0.032	0.013	42.599	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	745	HOH	0	-0.017	-0.008	30.571	0.020	0.020	0.000	0.000	0.000	0.000
377	A	786	HOH	0	0.040	0.022	14.402	-0.208	-0.208	0.000	0.000	0.000	0.000
378	A	788	HOH	0	-0.031	-0.025	2.872	-0.416	0.646	0.267	-0.630	-0.700	-0.007
379	A	804	HOH	0	-0.018	-0.010	7.004	-0.722	-0.722	0.000	0.000	0.000	0.000
380	A	810	HOH	0	0.003	0.001	26.464	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	826	HOH	0	-0.040	-0.031	44.790	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #382(A:401:A82 )