FMO DATABASE

FMODB ID: 63V9Z

Calculation Name: 6YVF-A-Xray89

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: 2020-07-06

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	382
LigandCharge	A82=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4720886.049054
FMO2-HF: Nuclear repulsion	4591754.188891
FMO2-HF: Total energy	-129131.860162
FMO2-MP2: Total energy	-129494.816481

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.
-45.136	-24.663	42.717	-17.836	-45.356	-0.058

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.
-45.136	-24.663	42.717	-17.836	-45.356	0.058

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 : -0.942 / q_NPA : -0.958

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	-0.015	-0.004	44.388	-0.105	-0.105	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.016	43.857	0.053	0.053	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	0.002	37.539	0.139	0.139	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.952	37.267	-7.631	-7.631	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.861	0.932	32.385	-8.710	-8.710	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.004	32.159	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.021	27.473	0.161	0.161	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.014	25.311	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.002	26.815	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.023	23.384	0.281	0.281	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.027	22.336	0.506	0.506	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.854	0.905	19.955	-12.166	-12.166	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.033	17.135	0.900	0.900	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.805	-0.865	17.727	12.503	12.503	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.057	-0.014	18.616	0.213	0.213	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.021	13.599	0.898	0.898	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.031	0.025	13.486	1.238	1.238	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.011	11.112	-0.402	-0.402	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.026	-0.014	14.483	-0.745	-0.745	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.007	10.229	0.889	0.889	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	0.000	13.158	-0.808	-0.808	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	0.003	11.858	0.928	0.928	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.015	14.229	-0.757	-0.757	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	0.010	17.117	-0.323	-0.323	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.050	-0.011	16.771	-0.790	-0.790	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.027	0.020	16.683	0.909	0.909	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.024	13.082	-0.712	-0.712	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.022	15.116	0.173	0.173	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.005	10.997	0.612	0.612	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.007	10.298	-1.110	-1.110	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.014	8.918	0.777	0.777	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.002	8.904	-2.311	-2.311	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.870	7.874	31.800	31.800	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.819	-0.878	5.801	46.659	46.659	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	0.012	2.642	3.871	5.155	0.467	-0.332	-1.419	-0.002
36	A	36	VAL	0	-0.025	-0.016	4.738	-5.085	-4.935	0.000	-0.007	-0.143	0.000
37	A	37	TYR	0	-0.031	-0.020	5.229	2.738	2.738	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	-0.001	7.360	-2.037	-2.037	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.023	9.689	1.146	1.146	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.903	10.524	-17.850	-17.850	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.017	-0.020	11.434	0.243	0.243	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.006	10.915	-0.855	-0.855	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.038	9.366	-0.404	-0.404	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.020	12.906	-0.315	-0.315	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	-0.009	15.791	-0.310	-0.310	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.025	19.050	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.978	-0.983	21.381	10.250	10.250	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.795	-0.874	16.965	12.936	12.936	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.058	-0.029	18.698	0.305	0.305	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.021	20.262	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.037	-0.043	20.133	0.174	0.174	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.048	15.139	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.011	13.181	0.402	0.402	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.024	10.481	0.421	0.421	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.842	-0.940	7.579	18.610	18.610	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.798	-0.892	7.436	14.423	14.423	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.025	9.637	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.010	4.527	0.147	0.297	0.000	-0.007	-0.143	0.000
59	A	59	ILE	0	-0.005	0.009	5.499	0.463	0.463	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.767	0.881	6.522	-14.590	-14.590	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.957	7.206	-17.242	-17.242	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.009	6.020	1.229	1.229	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.019	0.010	2.007	-10.069	-9.556	3.951	-1.791	-2.673	0.029
64	A	64	HIS	0	0.049	0.042	6.139	-0.227	-0.227	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.014	9.337	-1.293	-1.293	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.002	6.615	-1.416	-1.416	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.021	0.022	10.697	0.857	0.857	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.016	9.015	-0.406	-0.406	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.002	12.505	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.026	14.465	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.006	16.181	-0.587	-0.587	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.009	19.847	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.040	-0.005	16.944	-0.202	-0.202	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	0.011	15.373	1.317	1.317	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.008	10.995	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.977	8.926	-20.832	-20.832	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.007	6.146	2.003	2.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.036	2.888	-2.211	-1.264	0.087	-0.141	-0.893	0.000
79	A	79	GLY	0	0.021	-0.002	2.503	-5.010	-1.419	8.468	-5.724	-6.336	0.001
80	A	80	HIS	0	-0.027	-0.001	2.175	-11.116	-10.044	2.659	2.117	-5.848	-0.001
81	A	81	SER	0	0.001	-0.001	2.135	-13.372	-11.873	13.229	-4.199	-10.529	-0.004
82	A	82	MET	0	-0.013	0.022	3.663	-2.465	-1.923	0.013	0.062	-0.617	0.001
83	A	83	GLN	0	0.031	0.017	6.698	4.979	4.979	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.014	8.922	-1.833	-1.833	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	0.010	11.708	-0.382	-0.382	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.007	7.401	-0.971	-0.971	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.020	5.817	1.305	1.305	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.960	2.363	-54.580	-52.599	1.506	-1.036	-2.452	0.008
89	A	89	LEU	0	0.003	-0.017	2.421	-0.985	0.677	2.468	-1.502	-2.628	-0.024
90	A	90	LYS	1	0.842	0.936	2.306	-80.121	-75.253	9.270	-4.111	-10.027	0.058
91	A	91	VAL	0	0.004	-0.006	3.999	-5.556	-5.208	0.028	-0.087	-0.289	0.001
92	A	92	ASP	-1	-0.858	-0.922	6.746	25.488	25.488	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.020	7.972	-2.072	-2.072	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	0.001	10.427	1.247	1.247	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	0.000	11.230	-3.200	-3.200	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.022	13.276	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.958	16.439	-15.322	-15.322	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.017	12.216	0.161	0.161	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	0.000	14.960	-0.593	-0.593	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.841	0.898	15.472	-12.876	-12.876	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.049	9.358	-0.967	-0.967	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.894	0.920	14.392	-15.242	-15.242	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.015	8.509	-1.002	-1.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.016	14.326	-0.390	-0.390	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.890	17.673	-15.204	-15.204	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.022	19.245	-0.539	-0.539	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.017	0.001	22.679	-0.276	-0.276	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.006	26.014	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.055	0.017	28.245	-0.208	-0.208	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.045	0.000	26.498	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.031	27.522	0.204	0.204	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.011	22.019	0.458	0.458	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.024	24.132	-0.498	-0.498	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.016	21.742	0.708	0.708	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.009	19.731	-0.501	-0.501	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.036	20.652	0.607	0.607	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.007	19.020	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.014	21.015	0.020	0.020	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.010	19.302	0.048	0.048	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.035	17.320	0.103	0.103	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.013	18.055	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.005	-0.028	20.678	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.013	22.709	-0.442	-0.442	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.000	25.231	-0.481	-0.481	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.004	0.002	24.713	0.461	0.461	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.022	0.021	25.460	-0.464	-0.464	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.000	26.724	0.665	0.665	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.008	25.707	-0.235	-0.235	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.025	27.836	0.098	0.098	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.027	22.437	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.827	26.812	-9.365	-9.365	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.014	28.864	0.355	0.355	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.066	-0.011	30.381	0.359	0.359	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.021	24.776	0.250	0.250	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.004	25.102	0.340	0.340	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.004	23.130	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.879	0.931	26.939	-8.854	-8.854	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.010	26.572	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.021	26.780	-0.492	-0.492	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.019	21.570	0.378	0.378	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.069	0.050	25.346	-0.283	-0.283	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.048	0.014	23.944	0.705	0.705	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.020	0.017	20.827	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.007	-0.001	20.083	0.563	0.563	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	-0.007	17.201	0.207	0.207	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.016	14.352	0.266	0.266	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.025	14.963	0.369	0.369	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.010	13.974	0.169	0.169	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.028	17.285	-0.889	-0.889	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.031	18.487	0.866	0.866	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	-0.001	20.390	-1.230	-1.230	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.006	21.397	0.752	0.752	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.898	-0.947	23.166	11.385	11.385	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.035	0.006	24.405	0.222	0.222	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.734	-0.858	23.246	13.467	13.467	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.018	0.032	18.996	1.028	1.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.008	17.546	-0.637	-0.637	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.004	17.195	1.249	1.249	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.016	14.268	-0.889	-0.889	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.008	16.328	0.347	0.347	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.017	17.458	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.041	10.863	0.561	0.561	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.021	15.908	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	-0.007	13.605	0.050	0.050	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.011	0.008	18.408	-0.394	-0.394	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.916	22.013	10.081	10.081	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.018	-0.002	25.623	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.044	0.010	28.107	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.066	-0.036	31.503	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.026	30.881	-0.246	-0.246	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.011	28.712	0.022	0.022	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.032	24.070	0.306	0.306	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.017	22.826	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.001	18.772	0.241	0.241	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.003	14.053	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.757	-0.863	14.713	18.411	18.411	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.004	-0.002	10.863	0.402	0.402	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.869	-0.879	10.085	25.254	25.254	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.014	11.428	0.657	0.657	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.008	12.455	-1.047	-1.047	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.010	15.967	-0.236	-0.236	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.051	-0.002	18.717	-0.266	-0.266	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.015	-0.006	21.609	-0.328	-0.328	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.026	23.246	0.445	0.445	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.004	22.689	-0.122	-0.122	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.021	20.007	0.628	0.628	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.787	15.670	15.873	15.873	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.891	0.937	15.991	-13.142	-13.142	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.013	0.000	20.898	-0.324	-0.324	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.008	-0.003	24.207	-0.479	-0.479	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.024	-0.007	26.117	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	-0.004	23.538	0.097	0.097	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	-0.008	28.962	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.014	30.386	0.148	0.148	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.026	0.014	31.335	-0.266	-0.266	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.008	33.683	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.883	33.836	9.030	9.030	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.000	0.006	35.229	-0.177	-0.177	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.014	35.560	0.207	0.207	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.008	32.077	-0.052	-0.052	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.022	36.287	-0.091	-0.091	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.001	35.527	-0.150	-0.150	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.002	32.607	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.017	37.131	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.006	40.354	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.019	38.130	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.023	39.231	-0.131	-0.131	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.003	40.914	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.032	42.634	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.012	40.900	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.023	-0.012	42.995	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.004	45.905	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.019	43.557	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.034	43.762	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	0.004	47.861	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.853	-0.925	48.448	6.161	6.161	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.986	0.973	49.863	-5.547	-5.547	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.074	-0.043	50.608	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.033	0.020	48.158	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.021	50.645	0.020	0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	0.000	53.875	-0.141	-0.141	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.933	0.970	56.636	-5.020	-5.020	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	0.004	56.025	-0.102	-0.102	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.070	0.014	53.759	0.108	0.108	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.041	50.538	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.036	0.017	51.263	0.041	0.041	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.042	44.553	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.004	47.612	0.161	0.161	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.843	-0.878	49.386	5.917	5.917	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.014	44.192	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.001	43.925	0.114	0.114	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.004	46.593	0.056	0.056	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.008	48.609	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.005	43.348	0.048	0.048	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.003	43.108	0.057	0.057	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.888	0.967	44.982	-5.960	-5.960	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.039	45.544	-0.088	-0.088	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.003	40.622	0.144	0.144	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	-0.001	40.192	0.180	0.180	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.899	34.076	8.882	8.882	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	-0.010	38.678	-0.166	-0.166	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.001	39.475	0.200	0.200	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.012	38.223	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.013	-0.033	40.816	-0.140	-0.140	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.923	36.206	8.523	8.523	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.013	35.190	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.013	38.612	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.797	-0.882	39.603	7.437	7.437	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.004	34.059	0.019	0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.021	37.781	0.026	0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.026	40.579	-0.193	-0.193	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.015	38.655	-0.197	-0.197	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.015	39.166	-0.124	-0.124	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.028	42.851	-0.207	-0.207	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.022	45.133	-0.173	-0.173	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.064	-0.030	42.321	-0.180	-0.180	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.026	-0.034	46.089	-0.159	-0.159	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.014	48.633	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.001	48.925	-0.135	-0.135	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.044	48.480	0.193	0.193	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.029	43.976	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.010	47.015	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.764	-0.834	49.400	5.847	5.847	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.004	0.019	45.901	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.036	46.391	0.072	0.072	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.023	48.206	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	-0.007	50.293	-0.110	-0.110	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.005	43.800	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.871	0.928	48.254	-5.870	-5.870	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.830	-0.906	50.313	5.620	5.620	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.008	0.012	48.065	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	0.003	45.156	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.054	-0.016	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.046	52.765	-0.176	-0.176	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.025	50.720	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	-0.007	46.218	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.050	-0.022	51.964	-0.121	-0.121	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.019	53.135	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.948	51.233	-5.948	-5.948	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.012	48.224	0.065	0.065	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.000	45.636	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.021	0.015	42.353	0.138	0.138	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.002	43.595	0.151	0.151	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.041	-0.025	41.457	0.046	0.046	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.004	-0.006	44.506	-0.145	-0.145	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.006	41.782	-0.083	-0.083	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.021	42.952	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.756	-0.813	38.331	7.931	7.931	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.822	35.769	8.539	8.539	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.756	-0.837	31.288	9.809	9.809	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.002	32.895	0.208	0.208	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.016	-0.016	30.350	-0.295	-0.295	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	-0.001	33.763	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.017	28.465	-0.175	-0.175	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.689	-0.794	30.986	9.839	9.839	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.006	33.497	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	0.009	36.084	-0.179	-0.179	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.874	0.942	29.138	-10.058	-10.058	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.032	-0.036	34.776	-0.319	-0.319	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.043	36.664	-0.196	-0.196	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.012	-0.001	37.412	-0.143	-0.143	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.004	36.970	-0.092	-0.092	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.038	-0.013	31.317	0.028	0.028	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.039	-0.016	31.917	0.134	0.134	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.052	-0.037	26.607	0.169	0.169	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.871	-0.912	24.701	11.449	11.449	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.000	0.000	5.013	1.061	1.061	0.000	0.000	0.000	0.000
308	A	517	HOH	0	0.002	-0.022	35.953	0.088	0.088	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.049	-0.047	30.960	-0.129	-0.129	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.022	-0.021	8.015	-1.263	-1.263	0.000	0.000	0.000	0.000
311	A	538	HOH	0	0.023	0.017	4.042	-0.321	-0.196	0.000	-0.044	-0.081	0.000
312	A	543	HOH	0	-0.006	-0.014	3.192	-1.988	-1.184	0.061	-0.432	-0.433	-0.003
313	A	545	HOH	0	-0.021	-0.017	54.665	0.045	0.045	0.000	0.000	0.000	0.000
314	A	547	HOH	0	0.024	0.003	6.855	0.781	0.781	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.007	-0.025	18.089	0.231	0.231	0.000	0.000	0.000	0.000
316	A	550	HOH	0	0.019	0.014	26.858	-0.190	-0.190	0.000	0.000	0.000	0.000
317	A	556	HOH	0	-0.022	-0.018	19.652	0.035	0.035	0.000	0.000	0.000	0.000
318	A	561	HOH	0	0.013	0.000	11.131	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	565	HOH	0	0.001	0.008	29.036	-0.115	-0.115	0.000	0.000	0.000	0.000
320	A	570	HOH	0	-0.058	-0.056	18.383	-0.325	-0.325	0.000	0.000	0.000	0.000
321	A	571	HOH	0	-0.003	-0.001	6.808	1.643	1.643	0.000	0.000	0.000	0.000
322	A	575	HOH	0	-0.077	-0.072	6.285	-0.807	-0.807	0.000	0.000	0.000	0.000
323	A	576	HOH	0	-0.038	-0.025	57.225	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	578	HOH	0	0.051	0.030	42.566	-0.080	-0.080	0.000	0.000	0.000	0.000
325	A	580	HOH	0	-0.008	-0.007	55.080	0.006	0.006	0.000	0.000	0.000	0.000
326	A	583	HOH	0	-0.017	-0.015	10.013	0.048	0.048	0.000	0.000	0.000	0.000
327	A	590	HOH	0	-0.029	-0.025	59.229	0.002	0.002	0.000	0.000	0.000	0.000
328	A	595	HOH	0	-0.037	-0.037	17.268	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	596	HOH	0	-0.044	-0.044	48.253	0.040	0.040	0.000	0.000	0.000	0.000
330	A	598	HOH	0	-0.039	-0.044	29.015	0.022	0.022	0.000	0.000	0.000	0.000
331	A	602	HOH	0	0.001	-0.009	20.340	-0.325	-0.325	0.000	0.000	0.000	0.000
332	A	603	HOH	0	-0.045	-0.040	53.195	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	605	HOH	0	-0.056	-0.050	24.150	0.165	0.165	0.000	0.000	0.000	0.000
334	A	609	HOH	0	0.030	0.020	23.637	0.242	0.242	0.000	0.000	0.000	0.000
335	A	610	HOH	0	-0.029	-0.020	10.162	0.360	0.360	0.000	0.000	0.000	0.000
336	A	613	HOH	0	0.005	-0.015	20.546	0.025	0.025	0.000	0.000	0.000	0.000
337	A	615	HOH	0	-0.021	-0.032	43.445	-0.083	-0.083	0.000	0.000	0.000	0.000
338	A	617	HOH	0	-0.011	-0.050	17.250	-0.314	-0.314	0.000	0.000	0.000	0.000
339	A	618	HOH	0	-0.029	-0.036	53.280	0.052	0.052	0.000	0.000	0.000	0.000
340	A	621	HOH	0	-0.023	-0.046	37.426	0.092	0.092	0.000	0.000	0.000	0.000
341	A	622	HOH	0	-0.011	-0.010	54.023	0.008	0.008	0.000	0.000	0.000	0.000
342	A	624	HOH	0	-0.018	-0.015	26.946	-0.077	-0.077	0.000	0.000	0.000	0.000
343	A	625	HOH	0	-0.016	-0.023	13.025	0.250	0.250	0.000	0.000	0.000	0.000
344	A	632	HOH	0	0.003	-0.016	52.684	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	633	HOH	0	-0.018	-0.026	22.572	0.129	0.129	0.000	0.000	0.000	0.000
346	A	634	HOH	0	-0.010	-0.021	8.125	1.325	1.325	0.000	0.000	0.000	0.000
347	A	637	HOH	0	-0.032	-0.036	12.352	0.486	0.486	0.000	0.000	0.000	0.000
348	A	638	HOH	0	0.011	-0.010	14.966	0.331	0.331	0.000	0.000	0.000	0.000
349	A	640	HOH	0	0.005	-0.007	17.749	0.260	0.260	0.000	0.000	0.000	0.000
350	A	643	HOH	0	-0.027	-0.023	15.097	-0.441	-0.441	0.000	0.000	0.000	0.000
351	A	646	HOH	0	-0.024	-0.022	13.904	-0.034	-0.034	0.000	0.000	0.000	0.000
352	A	647	HOH	0	-0.028	-0.027	14.671	0.273	0.273	0.000	0.000	0.000	0.000
353	A	650	HOH	0	-0.032	-0.043	31.854	0.029	0.029	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.052	-0.044	31.674	0.066	0.066	0.000	0.000	0.000	0.000
355	A	657	HOH	0	-0.023	-0.024	41.619	0.060	0.060	0.000	0.000	0.000	0.000
356	A	659	HOH	0	-0.015	-0.009	47.837	0.000	0.000	0.000	0.000	0.000	0.000
357	A	661	HOH	0	-0.052	-0.041	12.194	-0.298	-0.298	0.000	0.000	0.000	0.000
358	A	663	HOH	0	-0.015	-0.018	17.229	0.067	0.067	0.000	0.000	0.000	0.000
359	A	665	HOH	0	0.006	-0.003	15.257	-0.269	-0.269	0.000	0.000	0.000	0.000
360	A	669	HOH	0	-0.031	-0.025	20.104	0.141	0.141	0.000	0.000	0.000	0.000
361	A	671	HOH	0	0.004	0.013	52.292	0.015	0.015	0.000	0.000	0.000	0.000
362	A	675	HOH	0	0.001	-0.005	18.966	0.260	0.260	0.000	0.000	0.000	0.000
363	A	680	HOH	0	-0.032	-0.029	53.921	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	685	HOH	0	0.030	0.017	48.093	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	686	HOH	0	-0.011	-0.007	45.469	-0.056	-0.056	0.000	0.000	0.000	0.000
366	A	691	HOH	0	0.001	-0.008	49.372	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	693	HOH	0	0.004	-0.007	33.374	0.020	0.020	0.000	0.000	0.000	0.000
368	A	695	HOH	0	-0.004	-0.001	31.868	-0.136	-0.136	0.000	0.000	0.000	0.000
369	A	696	HOH	0	0.031	0.019	17.595	-0.353	-0.353	0.000	0.000	0.000	0.000
370	A	705	HOH	0	-0.013	-0.025	36.568	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	722	HOH	0	0.004	-0.005	44.055	0.025	0.025	0.000	0.000	0.000	0.000
372	A	727	HOH	0	-0.010	-0.015	20.482	0.221	0.221	0.000	0.000	0.000	0.000
373	A	730	HOH	0	-0.008	-0.006	9.803	-0.478	-0.478	0.000	0.000	0.000	0.000
374	A	731	HOH	0	0.049	0.039	4.923	0.766	0.803	0.000	-0.001	-0.037	0.000
375	A	737	HOH	0	0.000	-0.012	41.819	-0.085	-0.085	0.000	0.000	0.000	0.000
376	A	745	HOH	0	-0.041	-0.035	30.238	0.004	0.004	0.000	0.000	0.000	0.000
377	A	786	HOH	0	-0.033	-0.027	14.635	-0.133	-0.133	0.000	0.000	0.000	0.000
378	A	788	HOH	0	-0.037	-0.032	2.490	0.032	0.932	0.510	-0.601	-0.808	-0.006
379	A	804	HOH	0	-0.014	-0.015	6.398	-0.944	-0.944	0.000	0.000	0.000	0.000
380	A	810	HOH	0	0.019	0.015	26.820	0.008	0.008	0.000	0.000	0.000	0.000
381	A	826	HOH	0	-0.027	-0.020	44.843	-0.019	-0.019	0.000	0.000	0.000	0.000

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