FMO DATABASE

FMODB ID: 8JMKY

Calculation Name: 5R7Y-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-(2-phenylethyl)methanesulfonamide

ligand 3-letter code: JFM

PDB ID: 5R7Y

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	423
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4800498.568814
FMO2-HF: Nuclear repulsion	4669442.615817
FMO2-HF: Total energy	-131055.952997
FMO2-MP2: Total energy	-131422.154267

3D Structure

Snapshot

Ligand structure

JFM

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.
-50.824	-32.644	31.197	-11.585	-37.795	0.038

Interactive mode: IFIE and PIEDA for fragment #423(A:1001:JFM )

Summations of interaction energy for fragment #423(A:1001:JFM )

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.
-50.824	-32.644	31.197	-11.585	-37.795	-0.038

Interaction energy analysis for fragmet #423(A:1001:JFM )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.020

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	-0.061	-0.086	40.855	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.060	-0.023	37.726	0.003	0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.001	31.716	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.951	29.921	0.114	0.114	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.940	0.979	24.114	0.242	0.242	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.007	27.032	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.013	23.015	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.022	23.847	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.009	24.715	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.038	21.755	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.028	23.051	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.932	0.959	24.883	0.352	0.352	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.060	0.054	18.836	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.800	-0.879	20.437	-0.388	-0.388	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.015	21.177	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.023	19.997	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.059	0.011	14.225	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.000	14.953	0.134	0.134	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.028	0.013	12.138	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.023	9.780	0.142	0.142	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.024	8.690	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.006	7.027	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	0.001	6.924	-0.246	-0.246	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.023	7.005	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	0.018	2.419	3.391	4.686	0.591	-0.575	-1.311	0.000
26	A	26	THR	0	0.005	-0.019	5.151	-1.461	-1.419	0.000	-0.002	-0.041	0.000
27	A	27	LEU	0	-0.061	-0.031	4.938	0.042	0.042	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.032	7.797	0.940	0.940	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.005	10.739	-0.560	-0.560	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.000	13.413	0.240	0.240	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.011	16.247	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.005	19.418	0.088	0.088	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.898	21.987	-0.606	-0.606	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.833	-0.893	23.548	-0.606	-0.606	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	-0.001	18.610	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	14.391	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.012	14.175	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.006	9.355	0.238	0.238	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.027	5.620	0.328	0.328	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.890	7.008	2.487	2.487	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.018	2.524	-7.759	-4.763	5.240	-2.046	-6.190	-0.018
42	A	42	VAL	0	0.021	0.003	3.005	-6.439	-5.298	0.219	-0.557	-0.803	-0.005
43	A	43	ILE	0	-0.029	-0.024	4.884	0.947	1.099	0.000	-0.005	-0.147	0.000
44	A	44	CYS	0	-0.081	-0.014	2.633	2.291	3.076	0.556	-0.311	-1.031	-0.001
45	A	45	THR	0	0.065	0.041	2.498	-5.276	-4.362	2.235	-1.240	-1.909	-0.019
46	A	46	SER	0	0.073	0.019	2.492	-3.706	-1.128	2.621	-1.890	-3.309	0.013
47	A	47	GLU	-1	-0.949	-0.984	3.166	2.723	1.312	0.244	1.695	-0.528	0.004
48	A	48	ASP	-1	-0.789	-0.899	4.577	-2.213	-2.137	0.000	-0.005	-0.071	0.000
49	A	49	MET	0	-0.046	-0.010	2.124	-9.624	-7.964	9.183	-2.575	-8.268	0.014
50	A	50	LEU	0	-0.001	0.017	4.945	-0.722	-0.522	0.000	-0.004	-0.197	0.000
51	A	51	ASN	0	-0.053	-0.048	7.138	-0.549	-0.549	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.046	6.066	0.132	0.132	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.033	0.014	9.101	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.022	4.752	-0.606	-0.462	0.000	-0.003	-0.141	0.000
55	A	55	GLU	-1	-0.825	-0.883	10.792	-1.273	-1.273	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.909	-0.928	13.700	-0.727	-0.727	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.087	-0.046	7.159	0.120	0.120	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.007	11.099	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.015	0.018	12.773	0.179	0.179	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.941	12.628	0.713	0.713	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.950	8.844	1.454	1.454	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.013	13.800	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.013	15.345	-0.175	-0.175	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.031	0.033	16.455	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	0.003	12.539	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.016	0.012	9.702	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.001	12.225	0.194	0.194	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.047	0.026	12.956	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.047	-0.021	15.465	0.171	0.171	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.030	17.139	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.005	0.000	19.999	0.059	0.059	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	0.002	20.098	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	-0.012	21.799	0.045	0.045	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.019	16.635	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	-0.001	19.129	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.900	0.958	19.479	0.296	0.296	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.017	16.023	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.039	19.394	0.059	0.059	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.008	19.987	0.056	0.056	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	0.046	15.214	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.024	16.642	0.086	0.086	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.006	0.012	12.257	-0.339	-0.339	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.022	14.082	0.214	0.214	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.048	12.579	-0.113	-0.113	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.018	7.200	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.003	8.512	-0.702	-0.702	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.005	9.490	0.247	0.247	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.954	13.047	1.134	1.134	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.010	12.368	0.127	0.127	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.946	0.986	16.616	0.650	0.650	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.021	0.009	18.901	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.824	-0.874	21.513	-0.378	-0.378	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.023	24.242	0.063	0.063	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.003	24.261	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.022	22.693	0.113	0.113	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	0.001	25.160	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.916	0.954	25.327	0.361	0.361	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.034	24.800	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	0.000	24.397	0.045	0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.907	0.926	26.641	0.307	0.307	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.049	22.508	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.976	23.951	0.487	0.487	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.002	19.069	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.016	20.076	0.055	0.055	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.857	0.909	13.979	0.997	0.997	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.060	-0.030	17.586	0.079	0.079	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.012	19.132	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.004	19.401	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	-0.005	20.509	0.039	0.039	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.048	-0.021	21.378	0.033	0.033	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.029	20.943	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.017	15.227	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.006	20.279	0.041	0.041	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.013	13.960	-0.091	-0.091	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.022	16.603	0.109	0.109	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.038	13.471	-0.174	-0.174	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	0.007	12.763	0.193	0.193	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.042	0.027	9.825	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.010	0.006	10.985	0.137	0.137	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.007	12.656	0.054	0.054	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.018	14.710	0.044	0.044	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.025	-0.018	15.899	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.031	15.735	0.091	0.091	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.002	17.654	0.065	0.065	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.009	18.098	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.002	13.615	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.029	19.717	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.016	17.080	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.000	19.467	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.032	13.821	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.843	16.864	0.441	0.441	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.007	18.128	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.019	16.226	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.020	13.842	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.011	11.636	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.007	12.326	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.943	13.658	0.298	0.298	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.015	13.250	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.038	13.634	0.148	0.148	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.023	8.309	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.039	9.312	0.156	0.156	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.021	5.332	-1.353	-1.353	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.034	0.013	5.463	0.334	0.334	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.019	7.118	-0.609	-0.609	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.033	0.001	3.819	-1.492	-1.046	0.083	-0.115	-0.415	-0.001
146	A	146	GLY	0	0.067	0.015	6.483	0.419	0.419	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.028	9.535	0.560	0.560	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.017	11.441	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.022	14.095	0.152	0.152	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.038	16.414	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.041	0.012	19.944	0.085	0.085	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.010	23.568	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.950	26.616	-0.320	-0.320	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.029	0.023	29.955	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.929	30.706	-0.328	-0.328	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.027	26.856	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.022	-0.015	21.959	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.007	23.086	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.009	17.635	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.043	0.025	17.342	0.016	0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.030	9.575	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.039	9.024	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.046	0.032	6.769	-0.249	-0.249	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.037	-0.016	3.794	-1.902	-1.582	0.002	-0.044	-0.278	0.000
165	A	165	MET	0	0.008	0.013	2.226	-7.006	-5.367	5.832	-1.799	-5.672	-0.001
166	A	166	GLU	-1	-0.863	-0.908	4.602	-0.609	-0.291	0.004	-0.055	-0.268	0.000
167	A	167	LEU	0	-0.027	-0.010	5.652	0.204	0.204	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.011	-0.006	6.740	0.154	0.154	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.048	-0.024	9.018	0.100	0.100	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.014	10.585	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.001	11.344	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.034	8.638	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.021	6.800	0.095	0.095	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.012	6.918	-0.454	-0.454	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.004	7.884	0.094	0.094	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.686	-0.809	10.426	-1.176	-1.176	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.038	12.898	-0.228	-0.228	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.882	-0.909	15.234	-0.913	-0.913	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.017	11.272	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.031	10.773	-0.215	-0.215	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.022	4.230	-0.135	-0.027	0.000	-0.010	-0.098	0.000
182	A	182	TYR	0	-0.064	-0.039	10.265	0.272	0.272	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.007	11.283	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.031	11.665	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.053	-0.018	7.056	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.014	5.567	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.815	2.478	-5.253	-4.327	0.711	-0.599	-1.037	0.000
188	A	188	ARG	1	0.856	0.925	2.662	0.814	1.456	0.801	0.175	-1.618	-0.003
189	A	189	GLN	0	0.034	0.023	2.386	-8.212	-4.903	2.770	-2.153	-3.926	-0.020
190	A	190	THR	0	-0.028	-0.024	3.045	2.053	1.556	0.094	0.659	-0.256	0.000
191	A	191	ALA	0	-0.021	-0.008	6.200	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.006	4.132	0.171	0.282	0.000	-0.007	-0.104	0.000
193	A	193	ALA	0	0.001	0.010	8.885	0.066	0.066	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.049	0.024	12.144	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.021	-0.013	13.617	0.066	0.066	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.015	17.146	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.884	18.688	-0.395	-0.395	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.074	20.224	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.022	23.186	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.008	22.094	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.005	-0.043	26.301	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.004	-0.002	28.587	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.017	25.332	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.017	29.267	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.005	31.331	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.023	31.805	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.004	31.506	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.006	33.531	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.042	36.721	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.015	35.164	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.001	37.201	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.014	0.002	38.657	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.021	0.004	39.274	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.011	38.143	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.004	41.299	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.841	-0.917	39.339	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.979	0.966	42.261	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.018	39.556	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.046	0.030	40.129	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.028	0.052	42.837	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.077	0.116	43.828	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.946	46.756	0.060	0.060	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	0.022	45.617	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.004	45.341	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.031	-0.021	41.102	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.030	43.060	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.097	0.039	37.034	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.005	38.389	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.889	39.262	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.007	34.043	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.008	34.561	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.006	34.670	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.007	35.726	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.025	0.000	32.054	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.008	30.836	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.967	30.702	0.090	0.090	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.046	-0.052	31.333	0.012	0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.008	0.020	25.865	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	0.026	26.755	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.831	-0.859	24.666	-0.337	-0.337	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.013	0.018	28.016	0.019	0.019	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.029	-0.009	30.558	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.006	31.626	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.047	-0.003	34.316	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.907	32.746	-0.273	-0.273	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.004	28.604	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.047	-0.029	33.495	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.918	36.591	-0.208	-0.208	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.021	31.088	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.013	0.002	34.016	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.025	36.819	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.030	-0.034	38.047	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.033	35.340	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.022	39.896	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.016	42.387	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.028	-0.004	41.541	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.034	-0.029	42.196	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.022	45.190	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.003	0.012	43.144	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.049	43.416	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.051	0.013	38.291	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.014	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.859	-0.914	42.243	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.017	38.569	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.026	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.024	0.002	39.272	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.025	-0.051	41.466	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.031	-0.006	33.668	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.878	0.916	37.612	0.109	0.109	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.885	-0.957	38.961	-0.077	-0.077	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.009	37.223	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.020	33.023	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.039	-0.024	36.300	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.037	-0.012	39.252	0.011	0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.022	0.002	37.206	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	-0.001	35.473	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.004	-0.016	38.960	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	-0.004	38.963	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.833	0.932	39.966	0.053	0.053	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.016	36.108	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.002	35.974	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	-0.003	34.526	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.008	33.767	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.041	-0.024	30.250	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.007	32.159	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.057	-0.020	27.337	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.012	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.810	-0.896	27.337	-0.182	-0.182	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.709	-0.791	24.697	-0.291	-0.291	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.832	-0.914	20.696	-0.424	-0.424	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.010	25.063	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	-0.016	26.026	0.020	0.020	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.038	-0.004	28.647	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.012	29.239	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.813	26.938	-0.350	-0.350	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	-0.002	30.374	0.014	0.014	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.030	0.009	33.591	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.927	0.968	28.383	0.344	0.344	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	0.001	31.042	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.061	-0.032	34.286	0.014	0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.085	-0.022	37.239	0.011	0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.008	36.542	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.054	-0.032	33.835	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.946	-0.967	33.197	-0.267	-0.267	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	0.074	0.085	40.002	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1106	HOH	0	0.004	0.013	45.898	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.011	0.039	38.759	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	1109	HOH	0	-0.080	-0.106	15.865	0.020	0.020	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.021	-0.079	15.637	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	1119	HOH	0	-0.066	-0.066	44.760	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1120	HOH	0	-0.030	-0.035	25.265	0.005	0.005	0.000	0.000	0.000	0.000
312	A	1126	HOH	0	-0.042	-0.052	50.848	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1127	HOH	0	0.006	0.004	14.617	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	1128	HOH	0	-0.054	-0.055	41.850	0.003	0.003	0.000	0.000	0.000	0.000
315	A	1134	HOH	0	-0.064	-0.069	24.932	0.016	0.016	0.000	0.000	0.000	0.000
316	A	1138	HOH	0	-0.013	-0.022	35.457	0.002	0.002	0.000	0.000	0.000	0.000
317	A	1140	HOH	0	0.026	0.036	26.292	0.010	0.010	0.000	0.000	0.000	0.000
318	A	1143	HOH	0	-0.051	-0.057	25.988	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1144	HOH	0	-0.041	-0.037	16.791	0.001	0.001	0.000	0.000	0.000	0.000
320	A	1145	HOH	0	-0.056	-0.055	45.632	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1147	HOH	0	-0.018	-0.010	47.446	0.002	0.002	0.000	0.000	0.000	0.000
322	A	1150	HOH	0	-0.027	-0.037	17.042	0.053	0.053	0.000	0.000	0.000	0.000
323	A	1151	HOH	0	0.028	0.023	40.600	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1155	HOH	0	-0.004	-0.024	15.147	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	1156	HOH	0	-0.024	-0.039	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	1159	HOH	0	-0.030	-0.025	26.518	0.008	0.008	0.000	0.000	0.000	0.000
327	A	1164	HOH	0	-0.066	-0.056	47.197	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1166	HOH	0	-0.030	-0.018	6.992	0.264	0.264	0.000	0.000	0.000	0.000
329	A	1177	HOH	0	-0.020	0.001	36.462	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1179	HOH	0	0.021	0.026	17.429	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	1187	HOH	0	-0.036	-0.017	40.449	0.003	0.003	0.000	0.000	0.000	0.000
332	A	1188	HOH	0	-0.039	-0.025	45.307	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1191	HOH	0	-0.037	-0.029	27.385	0.018	0.018	0.000	0.000	0.000	0.000
334	A	1194	HOH	0	0.052	0.038	17.558	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	1196	HOH	0	0.002	-0.005	19.007	0.006	0.006	0.000	0.000	0.000	0.000
336	A	1197	HOH	0	-0.029	-0.033	5.223	-0.456	-0.456	0.000	0.000	0.000	0.000
337	A	1198	HOH	0	-0.022	-0.021	24.106	0.022	0.022	0.000	0.000	0.000	0.000
338	A	1199	HOH	0	-0.019	-0.007	20.993	0.018	0.018	0.000	0.000	0.000	0.000
339	A	1201	HOH	0	-0.019	-0.016	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1202	HOH	0	-0.027	-0.028	18.060	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	1203	HOH	0	-0.029	-0.054	20.153	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	1206	HOH	0	0.003	0.000	13.878	0.037	0.037	0.000	0.000	0.000	0.000
343	A	1208	HOH	0	-0.033	-0.023	28.236	0.013	0.013	0.000	0.000	0.000	0.000
344	A	1212	HOH	0	-0.016	-0.019	33.740	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	1215	HOH	0	0.000	0.008	5.689	-0.606	-0.606	0.000	0.000	0.000	0.000
346	A	1216	HOH	0	-0.013	-0.033	29.140	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	1221	HOH	0	-0.047	-0.024	18.643	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	1224	HOH	0	0.009	0.018	12.968	0.112	0.112	0.000	0.000	0.000	0.000
349	A	1226	HOH	0	-0.011	-0.015	10.292	-0.069	-0.069	0.000	0.000	0.000	0.000
350	A	1230	HOH	0	-0.018	-0.008	18.885	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1233	HOH	0	-0.053	-0.040	9.316	0.172	0.172	0.000	0.000	0.000	0.000
352	A	1235	HOH	0	-0.034	-0.024	24.504	0.009	0.009	0.000	0.000	0.000	0.000
353	A	1237	HOH	0	0.005	0.009	29.225	0.008	0.008	0.000	0.000	0.000	0.000
354	A	1240	HOH	0	-0.006	-0.009	12.922	-0.022	-0.022	0.000	0.000	0.000	0.000
355	A	1242	HOH	0	-0.041	-0.021	37.496	0.001	0.001	0.000	0.000	0.000	0.000
356	A	1244	HOH	0	-0.026	-0.016	13.137	0.027	0.027	0.000	0.000	0.000	0.000
357	A	1247	HOH	0	-0.004	0.000	46.417	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1248	HOH	0	-0.070	-0.043	25.455	0.019	0.019	0.000	0.000	0.000	0.000
359	A	1249	HOH	0	-0.042	-0.022	25.084	0.016	0.016	0.000	0.000	0.000	0.000
360	A	1250	HOH	0	0.077	0.056	19.326	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	1257	HOH	0	-0.012	-0.010	16.508	0.030	0.030	0.000	0.000	0.000	0.000
362	A	1260	HOH	0	0.026	0.018	41.290	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1261	HOH	0	0.028	0.021	16.077	-0.047	-0.047	0.000	0.000	0.000	0.000
364	A	1262	HOH	0	0.006	0.008	19.775	0.009	0.009	0.000	0.000	0.000	0.000
365	A	1267	HOH	0	0.034	0.021	23.878	0.004	0.004	0.000	0.000	0.000	0.000
366	A	1270	HOH	0	0.001	-0.026	43.320	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1271	HOH	0	-0.020	-0.001	38.305	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1272	HOH	0	-0.030	-0.018	27.889	0.010	0.010	0.000	0.000	0.000	0.000
369	A	1274	HOH	0	0.014	0.009	24.402	0.003	0.003	0.000	0.000	0.000	0.000
370	A	1275	HOH	0	-0.019	-0.014	19.526	0.015	0.015	0.000	0.000	0.000	0.000
371	A	1277	HOH	0	0.004	0.009	37.085	0.002	0.002	0.000	0.000	0.000	0.000
372	A	1282	HOH	0	-0.030	-0.014	25.111	0.009	0.009	0.000	0.000	0.000	0.000
373	A	1283	HOH	0	0.024	0.015	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	1284	HOH	0	-0.001	-0.006	10.558	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	1286	HOH	0	-0.014	-0.015	7.237	0.055	0.055	0.000	0.000	0.000	0.000
376	A	1291	HOH	0	-0.021	-0.011	21.587	0.013	0.013	0.000	0.000	0.000	0.000
377	A	1293	HOH	0	-0.019	-0.011	27.585	0.008	0.008	0.000	0.000	0.000	0.000
378	A	1295	HOH	0	0.037	0.017	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	1296	HOH	0	-0.016	-0.039	23.749	0.011	0.011	0.000	0.000	0.000	0.000
380	A	1298	HOH	0	0.005	0.005	12.899	-0.042	-0.042	0.000	0.000	0.000	0.000
381	A	1301	HOH	0	0.037	0.019	29.196	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	1305	HOH	0	0.006	-0.002	10.015	-0.077	-0.077	0.000	0.000	0.000	0.000
383	A	1306	HOH	0	-0.039	-0.017	28.079	0.015	0.015	0.000	0.000	0.000	0.000
384	A	1311	HOH	0	0.017	0.014	6.492	0.163	0.163	0.000	0.000	0.000	0.000
385	A	1313	HOH	0	0.023	0.012	22.779	-0.025	-0.025	0.000	0.000	0.000	0.000
386	A	1318	HOH	0	0.031	0.013	27.597	0.011	0.011	0.000	0.000	0.000	0.000
387	A	1322	HOH	0	0.008	0.002	3.632	-0.971	-0.685	0.011	-0.119	-0.177	-0.001
388	A	1326	HOH	0	0.008	0.003	13.091	-0.065	-0.065	0.000	0.000	0.000	0.000
389	A	1328	HOH	0	0.019	0.016	20.589	-0.019	-0.019	0.000	0.000	0.000	0.000
390	A	1333	HOH	0	0.003	0.001	11.411	-0.037	-0.037	0.000	0.000	0.000	0.000
391	A	1336	HOH	0	-0.003	-0.007	39.441	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1344	HOH	0	0.003	-0.003	29.081	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	1349	HOH	0	-0.031	-0.040	27.126	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	1351	HOH	0	-0.013	-0.003	28.175	0.008	0.008	0.000	0.000	0.000	0.000
395	A	1353	HOH	0	-0.005	0.002	38.437	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1355	HOH	0	-0.029	-0.022	6.535	0.384	0.384	0.000	0.000	0.000	0.000
397	A	1363	HOH	0	-0.019	-0.015	12.408	0.025	0.025	0.000	0.000	0.000	0.000
398	A	1366	HOH	0	0.013	0.002	8.353	-0.013	-0.013	0.000	0.000	0.000	0.000
399	A	1367	HOH	0	0.005	0.000	30.020	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	1369	HOH	0	-0.002	0.000	25.173	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	1371	HOH	0	0.003	0.001	23.555	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	1374	HOH	0	0.016	0.006	37.732	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1379	HOH	0	0.022	0.012	38.225	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	1384	HOH	0	-0.046	-0.025	16.314	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	1385	HOH	0	0.054	0.034	12.148	0.044	0.044	0.000	0.000	0.000	0.000
406	A	1388	HOH	0	-0.001	0.005	20.583	0.016	0.016	0.000	0.000	0.000	0.000
407	A	1390	HOH	0	-0.004	-0.002	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	1391	HOH	0	0.021	0.004	45.332	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1392	HOH	0	0.000	0.000	15.866	-0.026	-0.026	0.000	0.000	0.000	0.000
410	A	1393	HOH	0	0.032	0.040	28.170	0.003	0.003	0.000	0.000	0.000	0.000
411	A	1396	HOH	0	0.002	0.000	14.889	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	1397	HOH	0	0.004	0.001	22.981	-0.020	-0.020	0.000	0.000	0.000	0.000
413	A	1399	HOH	0	0.017	0.005	16.420	-0.012	-0.012	0.000	0.000	0.000	0.000
414	A	1402	HOH	0	0.002	0.001	35.036	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1404	HOH	0	0.001	0.000	30.996	0.005	0.005	0.000	0.000	0.000	0.000
416	A	1405	HOH	0	-0.002	-0.001	28.513	0.011	0.011	0.000	0.000	0.000	0.000
417	A	1407	HOH	0	0.018	0.025	42.665	0.001	0.001	0.000	0.000	0.000	0.000
418	A	1409	HOH	0	-0.004	-0.003	37.887	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	1412	HOH	0	-0.017	-0.007	26.946	0.003	0.003	0.000	0.000	0.000	0.000
420	A	1414	HOH	0	0.006	0.001	27.714	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	1415	HOH	0	-0.002	-0.003	35.690	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	1421	HOH	0	0.000	0.000	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #423(A:1001:JFM )