FMO DATABASE

FMODB ID: 9Y192

Calculation Name: 7AWS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{n},~{n}-bis(oxidanyl)imidazol-2-amine

ligand 3-letter code: S8E

PDB ID: 7AWS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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

DOI:

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	S8E=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694283.807323
FMO2-HF: Nuclear repulsion	4563056.666538
FMO2-HF: Total energy	-131227.140785
FMO2-MP2: Total energy	-131587.865533

3D Structure

Snapshot

Ligand structure

S8E

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.
-29.114	-3.762	56.776	-28.266	-53.865	-0.057

Interactive mode: IFIE and PIEDA for fragment #382(A:401:S8E )

Summations of interaction energy for fragment #382(A:401:S8E )

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.
-29.114	-3.7619999999999	56.776	-28.266	-53.865	0.057

Interaction energy analysis for fragmet #382(A:401:S8E )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.981

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	-0.023	-0.007	35.185	-0.100	-0.100	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.033	-0.012	32.421	0.038	0.038	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	0.000	26.881	0.057	0.057	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.928	0.951	24.163	-9.764	-9.764	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.956	19.538	-12.203	-12.203	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.001	21.570	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.022	18.069	0.254	0.254	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.005	19.709	-0.551	-0.551	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.003	20.156	0.262	0.262	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.001	17.400	0.090	0.090	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.031	18.825	0.312	0.312	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.879	0.930	20.870	-10.176	-10.176	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.036	14.945	0.110	0.110	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.895	16.403	12.684	12.684	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.010	17.445	0.190	0.190	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.019	16.852	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.024	10.697	0.604	0.604	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.005	13.525	-0.824	-0.824	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.021	-0.018	11.640	1.063	1.063	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.013	11.005	-1.044	-1.044	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.014	10.551	1.709	1.709	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.013	10.873	-1.388	-1.388	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.003	11.031	1.308	1.308	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.026	-0.029	9.513	-1.441	-1.441	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.007	0.023	5.478	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.016	7.383	-1.540	-1.540	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.029	-0.014	4.992	1.727	1.727	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.040	6.166	-3.587	-3.587	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.007	8.873	1.947	1.947	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.021	-0.010	11.528	-1.088	-1.088	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	-0.013	14.081	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	0.006	17.659	-0.598	-0.598	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.733	-0.827	20.385	12.247	12.247	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.840	-0.883	22.942	12.135	12.135	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.003	18.048	0.180	0.180	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.004	14.551	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.040	-0.025	13.759	0.832	0.832	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.005	9.490	-0.994	-0.994	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.061	0.036	5.146	-0.783	-0.783	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.892	6.661	-41.550	-41.550	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.027	-0.004	2.279	-20.431	-17.842	7.796	-3.142	-7.243	0.018
42	A	42	VAL	0	0.002	0.004	5.024	-1.753	-1.648	-0.001	-0.002	-0.103	0.000
43	A	43	ILE	0	-0.060	-0.039	6.979	-3.067	-3.067	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.067	-0.017	5.921	-3.737	-3.737	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.036	-0.044	7.540	-0.625	-0.625	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.041	-0.011	5.884	2.607	2.607	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.968	-0.971	6.844	23.426	23.426	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.889	9.121	28.190	28.190	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.008	2.810	-9.817	-5.874	2.001	-2.159	-3.785	0.019
50	A	50	LEU	0	-0.028	0.006	5.959	4.330	4.330	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.064	-0.040	8.266	0.828	0.828	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.044	6.053	-4.147	-4.147	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.009	9.344	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.048	-0.022	4.573	-4.043	-3.990	-0.001	-0.011	-0.041	0.000
55	A	55	GLU	-1	-0.811	-0.894	11.137	23.317	23.317	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.794	-0.901	14.776	16.825	16.825	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.022	10.303	-1.300	-1.300	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.010	13.110	-0.723	-0.723	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	0.002	15.032	-1.256	-1.256	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.781	0.896	16.676	-17.995	-17.995	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.968	12.534	-22.824	-22.824	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.011	17.207	-0.804	-0.804	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.005	18.555	1.186	1.186	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.044	19.405	0.353	0.353	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.006	16.586	-0.308	-0.308	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.021	12.078	0.963	0.963	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.007	15.434	-1.094	-1.094	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.027	15.283	0.996	0.996	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	0.002	16.108	-0.911	-0.911	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.032	16.575	0.616	0.616	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.016	17.986	-0.690	-0.690	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.036	-0.024	19.387	0.370	0.370	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	-0.004	21.913	-0.318	-0.318	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.014	19.039	1.046	1.046	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.015	19.342	-0.505	-0.505	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.968	21.736	-10.540	-10.540	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.008	18.363	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.037	21.591	-0.336	-0.336	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.011	21.585	-0.478	-0.478	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.004	16.034	0.889	0.889	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	-0.002	16.847	-0.578	-0.578	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.013	11.474	1.951	1.951	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.006	0.019	13.411	-2.017	-2.017	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.023	12.162	0.715	0.715	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.010	0.025	6.702	1.182	1.182	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.007	7.666	3.904	3.904	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.017	10.221	-1.557	-1.557	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.947	12.379	-17.488	-17.488	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.021	13.685	-0.757	-0.757	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.820	0.913	17.306	-12.627	-12.627	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.038	0.012	20.034	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.863	-0.921	22.702	10.941	10.941	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.022	25.036	-0.652	-0.652	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.007	24.330	0.523	0.523	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	0.007	20.237	-0.874	-0.874	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.019	23.616	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.862	0.926	22.041	-11.723	-11.723	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.025	22.542	0.501	0.501	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	0.011	21.431	-0.514	-0.514	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.923	24.377	-9.389	-9.389	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.042	-0.043	20.893	0.382	0.382	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.953	0.967	22.137	-11.431	-11.431	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.010	18.187	0.396	0.396	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.002	19.415	-0.596	-0.596	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.851	0.917	13.900	-20.073	-20.073	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.019	16.323	-0.969	-0.969	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.032	0.007	19.280	1.034	1.034	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.009	19.439	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.006	19.934	-0.798	-0.798	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.020	20.631	-0.449	-0.449	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.035	18.398	0.692	0.692	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.008	12.029	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.026	15.951	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.014	9.255	0.594	0.594	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.010	12.057	-0.841	-0.841	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.031	8.669	0.945	0.945	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	-0.005	8.150	-1.525	-1.525	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.024	0.007	5.550	1.647	1.647	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.005	8.933	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.015	10.363	-0.938	-0.938	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.018	12.172	-1.125	-1.125	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.019	12.228	0.680	0.680	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.018	11.165	-0.271	-0.271	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.002	12.998	-0.689	-0.689	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.012	13.229	0.700	0.700	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.002	8.266	-0.429	-0.429	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	-0.003	14.798	0.698	0.698	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.005	12.361	0.328	0.328	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.011	14.985	-0.694	-0.694	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.029	13.295	1.152	1.152	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.805	15.001	-16.185	-16.185	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.014	17.361	0.732	0.732	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.007	15.708	0.635	0.635	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.020	14.379	1.459	1.459	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.002	11.119	1.911	1.911	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.010	8.837	-1.807	-1.807	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.933	10.366	-14.347	-14.347	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.006	8.708	-1.122	-1.122	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.016	8.296	-0.480	-0.480	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	0.002	2.935	-1.122	-0.587	0.073	-0.108	-0.499	0.000
141	A	141	LEU	0	0.075	0.052	3.968	0.224	1.193	0.059	-0.220	-0.807	-0.001
142	A	142	ASN	0	0.039	0.008	2.144	-9.129	-3.900	4.133	-3.793	-5.569	-0.017
143	A	143	GLY	0	0.070	0.033	2.851	-1.187	-2.360	0.125	1.851	-0.803	0.002
144	A	144	SER	0	-0.035	-0.026	2.908	-1.639	-0.541	0.137	-0.384	-0.851	-0.002
145	A	145	CYS	0	-0.017	0.018	2.226	-5.895	-8.367	10.178	-2.457	-5.249	-0.003
146	A	146	GLY	0	0.062	0.028	2.972	-0.775	-1.369	0.161	0.823	-0.391	0.001
147	A	147	SER	0	-0.051	-0.021	5.776	-2.307	-2.307	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.007	7.761	1.625	1.625	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.027	10.685	-0.866	-0.866	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.038	13.164	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	-0.004	16.824	-0.641	-0.641	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.058	-0.015	20.431	0.126	0.126	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.954	23.332	9.972	9.972	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.036	0.007	26.827	-0.144	-0.144	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.827	-0.914	27.532	9.730	9.730	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	-0.004	24.724	0.202	0.202	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.019	-0.005	19.012	0.035	0.035	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.004	-0.002	20.993	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.012	15.337	0.217	0.217	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.020	15.384	-0.399	-0.399	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.013	6.953	0.824	0.824	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.040	8.145	-0.907	-0.907	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.007	0.007	1.896	3.379	3.058	2.977	-0.698	-1.958	-0.001
164	A	164	HIS	0	-0.023	-0.023	3.479	3.999	5.600	0.019	-0.676	-0.944	0.004
165	A	165	MET	0	0.009	0.021	2.145	0.846	6.545	6.173	-4.590	-7.283	0.001
166	A	166	GLU	-1	-0.866	-0.937	3.050	17.644	19.292	0.193	0.318	-2.159	-0.002
167	A	167	LEU	0	-0.003	0.008	3.806	2.122	2.672	0.005	-0.123	-0.432	-0.001
168	A	168	PRO	0	0.038	0.005	6.173	-2.778	-2.778	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.009	8.446	-1.246	-1.246	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.023	7.093	-1.735	-1.735	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.008	8.176	-1.004	-1.004	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.037	4.873	1.991	1.991	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.014	6.719	-2.529	-2.529	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.005	6.531	4.451	4.451	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.003	7.652	-0.648	-0.648	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.833	10.258	19.708	19.708	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.012	12.549	1.752	1.752	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.895	-0.896	14.737	16.282	16.282	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.004	10.752	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.021	10.354	3.429	3.429	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.011	4.154	-2.333	-1.973	0.000	-0.090	-0.270	0.000
182	A	182	TYR	0	-0.061	-0.017	10.312	-3.806	-3.806	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.017	11.730	1.829	1.829	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.005	12.551	0.660	0.660	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.037	0.000	7.432	0.132	0.132	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.015	6.318	-2.538	-2.538	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.702	-0.759	2.565	46.378	53.328	1.513	-4.280	-4.183	0.045
188	A	188	ARG	1	0.931	0.953	3.288	-49.851	-48.090	0.321	-0.613	-1.470	0.009
189	A	189	GLN	0	0.034	0.020	2.258	-2.099	0.090	3.634	-1.912	-3.912	0.002
190	A	190	THR	0	-0.010	-0.020	4.003	-10.019	-9.831	0.003	-0.053	-0.139	0.000
191	A	191	ALA	0	-0.038	-0.011	7.107	0.720	0.720	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.005	4.872	-6.861	-6.776	-0.001	-0.002	-0.082	0.000
193	A	193	ALA	0	0.004	0.006	9.508	0.783	0.783	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.018	12.066	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.002	13.452	-1.070	-1.070	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.008	17.180	0.285	0.285	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.878	17.775	16.081	16.081	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.032	19.568	-0.371	-0.371	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.009	21.952	0.360	0.360	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.007	20.144	-0.338	-0.338	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.027	24.641	-0.217	-0.217	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.004	27.217	-0.303	-0.303	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.009	22.665	-0.579	-0.579	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.017	26.483	-0.241	-0.241	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.008	28.140	-0.313	-0.313	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.017	28.491	-0.307	-0.307	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.017	27.304	-0.278	-0.278	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.009	29.461	-0.225	-0.225	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.034	32.782	-0.205	-0.205	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.012	30.684	-0.223	-0.223	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.001	32.522	-0.184	-0.184	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.039	-0.011	33.884	-0.238	-0.238	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.065	-0.033	34.951	-0.219	-0.219	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.037	33.449	-0.191	-0.191	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.015	36.312	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.836	-0.909	34.217	7.831	7.831	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.958	0.953	37.304	-6.792	-6.792	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.023	34.964	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.040	0.024	35.586	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.027	38.990	0.045	0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.000	41.198	-0.226	-0.226	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.952	43.892	-6.034	-6.034	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.006	43.497	-0.167	-0.167	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.000	43.486	0.101	0.101	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.031	39.690	0.037	0.037	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.011	42.306	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.029	36.809	0.103	0.103	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.007	38.425	0.350	0.350	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.866	39.629	7.643	7.643	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.012	33.022	0.118	0.118	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	0.001	34.673	0.346	0.346	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.021	0.007	34.810	0.237	0.237	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.016	35.066	0.107	0.107	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.002	31.518	0.203	0.203	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.013	30.855	0.444	0.444	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.968	30.557	-8.524	-8.524	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.025	30.210	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	0.001	25.351	0.453	0.453	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.036	0.020	26.126	0.428	0.428	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.872	24.810	12.557	12.557	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.006	27.973	-0.420	-0.420	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.008	30.895	0.213	0.213	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.002	32.307	-0.295	-0.295	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.029	34.692	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.921	33.122	9.346	9.346	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.006	28.625	-0.275	-0.275	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.002	0.000	32.907	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.907	36.311	7.993	7.993	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.036	-0.013	30.461	-0.088	-0.088	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.013	31.637	0.024	0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.011	0.019	34.833	-0.198	-0.198	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.011	-0.004	35.862	-0.206	-0.206	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.029	31.942	-0.142	-0.142	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.028	36.675	-0.207	-0.207	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.017	39.543	-0.192	-0.192	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.014	37.305	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.040	38.205	-0.137	-0.137	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.008	0.011	41.294	-0.142	-0.142	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.002	40.138	-0.111	-0.111	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.042	40.765	0.204	0.204	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.023	36.444	0.069	0.069	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.010	38.445	0.148	0.148	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.830	40.605	6.905	6.905	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.016	35.653	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.027	36.199	0.231	0.231	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.027	37.270	0.099	0.099	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.012	37.677	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.008	31.160	0.059	0.059	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.839	0.904	34.932	-7.362	-7.362	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.899	37.038	7.433	7.433	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.008	33.632	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.004	30.360	0.109	0.109	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.035	-0.010	33.954	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.037	36.859	-0.194	-0.194	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.023	33.390	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.004	30.135	-0.244	-0.244	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.091	-0.039	34.440	-0.272	-0.272	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.020	33.666	-0.173	-0.173	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.967	34.525	-7.328	-7.328	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.008	30.785	0.197	0.197	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	0.000	31.225	-0.270	-0.270	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.018	29.559	0.282	0.282	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	0.003	28.737	0.261	0.261	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.014	25.143	0.127	0.127	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.008	27.132	-0.292	-0.292	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.039	-0.014	22.493	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.022	27.210	-0.138	-0.138	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.860	22.515	11.870	11.870	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.825	21.411	12.790	12.790	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.872	16.903	15.632	15.632	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.004	21.120	0.098	0.098	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.017	-0.011	23.095	-0.380	-0.380	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.004	25.585	-0.241	-0.241	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.002	26.979	-0.285	-0.285	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.703	-0.789	23.159	11.662	11.662	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.013	26.508	-0.204	-0.204	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.018	29.414	-0.235	-0.235	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.947	24.462	-10.977	-10.977	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.018	-0.030	25.727	-0.401	-0.401	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.039	29.685	-0.202	-0.202	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.044	-0.010	32.770	-0.279	-0.279	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	-0.001	32.233	-0.196	-0.196	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.022	30.162	-0.104	-0.104	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.025	-0.015	29.899	0.128	0.128	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.914	-0.948	26.127	9.521	9.521	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.019	-0.020	23.908	-0.117	-0.117	0.000	0.000	0.000	0.000
307	A	506	HOH	0	0.002	-0.007	8.146	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.051	-0.050	16.745	0.114	0.114	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.025	-0.019	10.744	-0.735	-0.735	0.000	0.000	0.000	0.000
310	A	509	HOH	0	0.013	0.002	19.630	-0.278	-0.278	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.061	-0.054	21.308	-0.062	-0.062	0.000	0.000	0.000	0.000
312	A	514	HOH	0	-0.048	-0.054	26.009	-0.089	-0.089	0.000	0.000	0.000	0.000
313	A	515	HOH	0	-0.028	-0.023	21.112	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	516	HOH	0	-0.036	-0.032	37.905	0.100	0.100	0.000	0.000	0.000	0.000
315	A	519	HOH	0	0.001	-0.003	23.174	-0.198	-0.198	0.000	0.000	0.000	0.000
316	A	520	HOH	0	-0.041	-0.031	27.678	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	521	HOH	0	0.021	0.001	23.419	-0.055	-0.055	0.000	0.000	0.000	0.000
318	A	523	HOH	0	-0.026	-0.026	26.554	-0.139	-0.139	0.000	0.000	0.000	0.000
319	A	526	HOH	0	-0.016	-0.013	14.673	0.321	0.321	0.000	0.000	0.000	0.000
320	A	527	HOH	0	-0.006	-0.027	10.802	0.335	0.335	0.000	0.000	0.000	0.000
321	A	528	HOH	0	-0.038	-0.044	14.553	0.381	0.381	0.000	0.000	0.000	0.000
322	A	530	HOH	0	-0.009	-0.007	22.026	-0.220	-0.220	0.000	0.000	0.000	0.000
323	A	532	HOH	0	-0.013	-0.015	22.254	-0.143	-0.143	0.000	0.000	0.000	0.000
324	A	534	HOH	0	-0.030	-0.029	12.260	-0.339	-0.339	0.000	0.000	0.000	0.000
325	A	535	HOH	0	-0.011	-0.020	16.467	-0.442	-0.442	0.000	0.000	0.000	0.000
326	A	537	HOH	0	-0.011	-0.011	45.373	0.001	0.001	0.000	0.000	0.000	0.000
327	A	538	HOH	0	-0.056	-0.040	27.114	-0.129	-0.129	0.000	0.000	0.000	0.000
328	A	539	HOH	0	-0.013	-0.024	26.228	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	540	HOH	0	-0.022	-0.017	20.999	-0.157	-0.157	0.000	0.000	0.000	0.000
330	A	543	HOH	0	-0.008	-0.010	20.686	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	544	HOH	0	-0.035	-0.034	12.549	1.017	1.017	0.000	0.000	0.000	0.000
332	A	545	HOH	0	-0.030	-0.039	44.819	0.052	0.052	0.000	0.000	0.000	0.000
333	A	546	HOH	0	-0.042	-0.038	11.025	-0.249	-0.249	0.000	0.000	0.000	0.000
334	A	547	HOH	0	0.047	0.024	26.985	-0.134	-0.134	0.000	0.000	0.000	0.000
335	A	549	HOH	0	-0.028	-0.024	27.355	-0.129	-0.129	0.000	0.000	0.000	0.000
336	A	550	HOH	0	-0.033	-0.027	18.224	-0.217	-0.217	0.000	0.000	0.000	0.000
337	A	551	HOH	0	-0.023	-0.021	38.832	-0.063	-0.063	0.000	0.000	0.000	0.000
338	A	552	HOH	0	-0.005	-0.001	21.456	0.279	0.279	0.000	0.000	0.000	0.000
339	A	553	HOH	0	-0.021	-0.013	31.459	0.145	0.145	0.000	0.000	0.000	0.000
340	A	555	HOH	0	-0.066	-0.053	23.864	-0.105	-0.105	0.000	0.000	0.000	0.000
341	A	556	HOH	0	-0.035	-0.028	20.113	0.199	0.199	0.000	0.000	0.000	0.000
342	A	557	HOH	0	-0.011	-0.046	6.790	-1.073	-1.073	0.000	0.000	0.000	0.000
343	A	558	HOH	0	-0.043	-0.039	44.658	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	560	HOH	0	-0.011	-0.013	42.832	0.021	0.021	0.000	0.000	0.000	0.000
345	A	562	HOH	0	-0.010	-0.012	14.478	-0.574	-0.574	0.000	0.000	0.000	0.000
346	A	565	HOH	0	-0.002	-0.025	17.358	0.289	0.289	0.000	0.000	0.000	0.000
347	A	566	HOH	0	-0.014	-0.008	28.864	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	567	HOH	0	0.059	0.035	42.730	0.048	0.048	0.000	0.000	0.000	0.000
349	A	568	HOH	0	-0.018	-0.026	21.836	0.008	0.008	0.000	0.000	0.000	0.000
350	A	569	HOH	0	-0.008	-0.025	18.296	-0.243	-0.243	0.000	0.000	0.000	0.000
351	A	571	HOH	0	-0.042	-0.041	41.167	-0.033	-0.033	0.000	0.000	0.000	0.000
352	A	572	HOH	0	-0.022	-0.034	21.398	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	577	HOH	0	-0.026	-0.047	25.322	0.137	0.137	0.000	0.000	0.000	0.000
354	A	580	HOH	0	0.010	0.002	42.681	0.021	0.021	0.000	0.000	0.000	0.000
355	A	581	HOH	0	-0.004	-0.004	25.238	0.186	0.186	0.000	0.000	0.000	0.000
356	A	582	HOH	0	-0.017	-0.025	10.721	1.022	1.022	0.000	0.000	0.000	0.000
357	A	583	HOH	0	-0.025	-0.025	26.519	0.044	0.044	0.000	0.000	0.000	0.000
358	A	586	HOH	0	-0.030	-0.038	4.366	0.053	0.146	0.000	-0.015	-0.078	0.000
359	A	587	HOH	0	0.029	0.018	17.327	0.178	0.178	0.000	0.000	0.000	0.000
360	A	588	HOH	0	0.008	-0.001	38.588	-0.096	-0.096	0.000	0.000	0.000	0.000
361	A	590	HOH	0	-0.036	-0.031	16.934	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	591	HOH	0	-0.032	-0.028	38.403	-0.033	-0.033	0.000	0.000	0.000	0.000
363	A	592	HOH	0	-0.009	-0.015	8.560	-1.757	-1.757	0.000	0.000	0.000	0.000
364	A	595	HOH	0	-0.023	-0.028	26.921	0.005	0.005	0.000	0.000	0.000	0.000
365	A	596	HOH	0	-0.005	-0.012	10.064	0.134	0.134	0.000	0.000	0.000	0.000
366	A	601	HOH	0	-0.009	-0.017	17.188	0.355	0.355	0.000	0.000	0.000	0.000
367	A	603	HOH	0	-0.011	-0.011	24.231	-0.118	-0.118	0.000	0.000	0.000	0.000
368	A	604	HOH	0	-0.005	-0.009	13.689	0.275	0.275	0.000	0.000	0.000	0.000
369	A	605	HOH	0	0.009	-0.003	41.503	0.006	0.006	0.000	0.000	0.000	0.000
370	A	607	HOH	0	0.050	0.003	1.744	-4.567	-10.300	17.278	-5.930	-5.614	-0.017
371	A	608	HOH	0	0.003	-0.009	27.710	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	609	HOH	0	0.022	0.010	28.609	0.029	0.029	0.000	0.000	0.000	0.000
373	A	614	HOH	0	-0.012	0.000	26.253	-0.073	-0.073	0.000	0.000	0.000	0.000
374	A	615	HOH	0	0.032	0.021	22.317	0.109	0.109	0.000	0.000	0.000	0.000
375	A	621	HOH	0	-0.041	-0.033	35.647	-0.043	-0.043	0.000	0.000	0.000	0.000
376	A	629	HOH	0	-0.023	-0.020	41.771	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	633	HOH	0	-0.025	-0.024	17.528	0.018	0.018	0.000	0.000	0.000	0.000
378	A	637	HOH	0	0.023	0.015	24.576	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	641	HOH	0	0.019	0.012	29.593	0.162	0.162	0.000	0.000	0.000	0.000
380	A	642	HOH	0	0.016	0.003	40.534	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	644	HOH	0	-0.046	-0.032	28.772	0.109	0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #382(A:401:S8E )