FMO DATABASE

FMODB ID: 596ZZ

Calculation Name: 5R7Y-A-Xray89

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: 2020-07-06

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4801638.433443
FMO2-HF: Nuclear repulsion	4670580.315508
FMO2-HF: Total energy	-131058.117935
FMO2-MP2: Total energy	-131424.452764

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.
-49.023	-32.348	33.183	-12.369	-37.483	0.055

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.
-49.023	-32.348	33.183	-12.369	-37.483	-0.055

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 : -0.054 / q_NPA : -0.027

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	-0.006	-0.014	41.110	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.068	-0.027	38.036	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.010	-0.009	31.960	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.958	30.677	-0.068	-0.068	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.898	0.950	24.922	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.005	27.314	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.015	23.085	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	-0.008	24.045	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.008	24.767	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.026	21.885	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.029	23.001	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.930	24.772	0.120	0.120	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.058	0.044	18.721	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.865	20.215	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.045	-0.006	20.807	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.055	-0.022	19.707	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.020	14.158	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.001	14.451	0.062	0.062	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.006	11.516	0.139	0.139	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.020	9.812	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.005	-0.006	8.677	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.011	7.014	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.012	6.857	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.013	5.722	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.052	-0.003	2.332	2.527	3.805	1.616	-0.811	-2.082	0.004
26	A	26	THR	0	0.028	0.015	5.007	-1.869	-1.838	0.000	-0.004	-0.027	0.000
27	A	27	LEU	0	-0.041	-0.009	3.890	1.101	1.323	0.000	-0.019	-0.203	0.000
28	A	28	ASN	0	-0.060	-0.038	7.485	0.140	0.140	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.007	9.916	-0.456	-0.456	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	-0.003	12.593	0.200	0.200	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.011	-0.011	15.839	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.006	18.868	0.074	0.074	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.876	21.750	-0.365	-0.365	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.762	-0.814	23.423	-0.375	-0.375	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.005	18.398	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.005	14.152	0.052	0.052	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.011	14.456	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.030	0.010	9.319	0.271	0.271	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.028	5.838	0.151	0.151	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.901	7.323	2.085	2.085	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.039	-0.039	2.591	-11.235	-7.086	5.102	-2.375	-6.876	-0.024
42	A	42	VAL	0	0.022	0.003	2.780	-6.515	-5.177	0.346	-0.628	-1.056	-0.008
43	A	43	ILE	0	-0.035	-0.019	4.726	0.804	0.981	0.000	-0.007	-0.170	0.000
44	A	44	CYS	0	-0.068	-0.014	2.543	1.972	2.721	0.510	-0.266	-0.994	-0.001
45	A	45	THR	0	0.037	0.002	2.407	-5.647	-5.068	3.104	-1.484	-2.199	-0.022
46	A	46	SER	0	0.045	-0.004	3.291	-2.007	-0.315	0.168	-0.507	-1.353	0.002
47	A	47	GLU	-1	-0.864	-0.905	4.042	0.590	0.855	0.011	-0.062	-0.214	0.001
48	A	48	ASP	-1	-0.773	-0.877	4.955	-2.643	-2.643	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.009	2.081	-6.001	-6.826	10.774	-2.160	-7.788	0.014
50	A	50	LEU	0	0.014	0.028	5.288	0.282	0.438	0.000	-0.003	-0.152	0.000
51	A	51	ASN	0	-0.035	-0.021	7.992	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.006	0.038	5.940	0.129	0.129	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.001	0.008	8.946	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.008	-0.029	4.596	-0.736	-0.575	0.000	-0.003	-0.157	0.000
55	A	55	GLU	-1	-0.810	-0.898	10.846	-1.210	-1.210	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.869	-0.919	13.542	-0.879	-0.879	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.021	7.306	0.136	0.136	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	0.003	11.249	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.022	12.577	0.178	0.178	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.808	0.909	12.871	0.917	0.917	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.941	8.238	2.055	2.055	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.010	13.607	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.016	-0.008	15.178	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.034	16.313	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.008	12.455	0.038	0.038	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.012	9.630	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.002	12.149	0.145	0.145	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.025	12.914	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.057	-0.023	15.413	0.109	0.109	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.032	16.850	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	0.005	19.742	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.011	19.422	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.009	21.403	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.012	16.427	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	-0.007	19.133	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.946	19.401	0.189	0.189	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	15.870	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.028	19.262	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.006	19.824	0.033	0.033	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.003	14.716	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	-0.009	16.437	0.066	0.066	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.012	12.134	-0.296	-0.296	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.018	14.124	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.012	12.923	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.005	7.603	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.000	8.600	-0.561	-0.561	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.008	9.340	0.122	0.122	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.956	12.858	0.909	0.909	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.008	12.198	0.060	0.060	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.934	16.457	0.480	0.480	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.036	0.013	18.759	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.781	-0.824	21.388	-0.225	-0.225	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.030	-0.029	24.136	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.040	0.003	24.167	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	-0.007	22.062	0.074	0.074	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.019	0.009	24.683	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.925	24.628	0.075	0.075	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.025	24.757	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.009	24.423	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.925	26.862	0.125	0.125	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.041	22.578	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.931	0.963	24.342	0.237	0.237	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	0.006	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.024	0.002	20.522	0.027	0.027	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.851	0.914	14.349	0.657	0.657	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.026	18.085	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.015	19.533	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.006	19.640	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.010	-0.008	20.774	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.020	22.000	0.032	0.032	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.010	-0.016	21.427	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.014	15.695	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.019	20.535	0.036	0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.008	14.107	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.020	16.603	0.058	0.058	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.045	13.668	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.008	12.946	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.022	10.462	0.098	0.098	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.000	10.582	0.096	0.096	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.016	12.251	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.012	14.551	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.025	16.105	0.076	0.076	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.029	16.058	0.057	0.057	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.002	17.961	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.010	18.344	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.010	13.889	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.004	19.884	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	0.000	17.363	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.022	19.795	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.026	14.227	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.821	16.661	0.123	0.123	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.002	18.219	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.015	15.695	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.019	14.050	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.007	11.172	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.005	12.773	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.859	0.919	13.576	0.062	0.062	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.003	13.591	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.020	14.094	0.069	0.069	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.024	8.844	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.049	9.535	0.116	0.116	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.065	0.027	5.923	-0.576	-0.576	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.034	0.015	6.080	-0.349	-0.349	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.022	7.364	-0.873	-0.873	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.003	3.828	-1.282	-0.790	0.110	-0.144	-0.457	-0.001
146	A	146	GLY	0	0.061	0.017	6.406	0.198	0.198	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.016	9.357	0.219	0.219	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	-0.022	11.486	-0.170	-0.170	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.028	14.215	0.121	0.121	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.039	16.725	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.023	20.306	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.008	23.977	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.860	-0.894	26.924	-0.139	-0.139	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.046	0.027	30.374	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.927	30.792	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.013	-0.003	27.430	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.009	22.337	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	-0.008	23.536	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.004	18.103	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.031	0.016	17.838	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.018	10.135	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.041	9.588	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.023	7.083	-0.395	-0.395	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.006	-0.009	4.283	-1.460	-1.221	0.000	-0.020	-0.219	0.000
165	A	165	MET	0	-0.004	0.021	2.632	-5.285	-4.106	6.657	-1.803	-6.032	0.004
166	A	166	GLU	-1	-0.856	-0.904	4.502	-0.443	-0.032	0.003	-0.087	-0.327	0.000
167	A	167	LEU	0	-0.013	-0.001	4.367	-0.605	-0.384	0.000	-0.013	-0.208	0.000
168	A	168	PRO	0	0.013	-0.006	5.931	0.222	0.222	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.018	7.892	0.133	0.133	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.042	0.019	9.272	0.038	0.038	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.009	10.330	0.039	0.039	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.033	8.881	-0.108	-0.108	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.055	0.023	6.971	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.009	7.480	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.044	-0.012	8.526	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.699	-0.820	11.035	-0.708	-0.708	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.013	13.394	-0.169	-0.169	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.875	-0.876	15.530	-0.635	-0.635	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.011	11.776	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.011	-0.026	11.213	-0.223	-0.223	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.027	4.634	-0.079	0.018	0.000	-0.004	-0.093	0.000
182	A	182	TYR	0	-0.041	-0.005	10.546	0.131	0.131	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.012	11.400	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.061	-0.034	11.622	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.049	-0.013	6.970	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.016	5.982	0.038	0.038	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.679	-0.785	2.243	-4.282	-3.837	1.305	-0.643	-1.107	-0.002
188	A	188	ARG	1	0.816	0.890	2.947	1.037	1.090	0.656	0.549	-1.259	-0.003
189	A	189	GLN	0	0.044	0.032	2.496	-7.659	-4.931	2.782	-1.639	-3.872	-0.018
190	A	190	THR	0	0.003	-0.006	3.819	0.509	0.694	0.017	0.014	-0.215	0.001
191	A	191	ALA	0	-0.017	-0.004	5.658	-0.370	-0.370	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.002	3.649	0.433	0.611	0.002	-0.021	-0.158	0.000
193	A	193	ALA	0	0.009	0.017	8.218	0.056	0.056	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.024	11.374	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.005	-0.002	12.944	0.033	0.033	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.031	0.006	16.543	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.770	-0.835	17.849	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.040	19.573	0.022	0.022	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.023	22.633	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.004	22.187	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.035	26.193	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	28.776	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.023	25.648	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.024	29.086	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.005	31.314	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.025	32.189	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.005	31.822	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.003	33.838	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.042	36.824	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.015	35.460	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.008	37.389	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.015	0.003	38.911	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.020	0.003	39.622	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.036	-0.014	38.523	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.028	0.024	41.554	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.767	-0.835	39.783	0.028	0.028	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.975	0.966	42.364	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.003	38.881	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.042	0.016	40.191	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.020	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.053	0.035	44.090	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.946	46.314	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.016	0.008	45.268	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	-0.009	45.052	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.023	-0.038	40.606	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.017	42.595	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.038	36.946	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.007	37.989	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.883	38.809	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.015	33.599	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.006	34.298	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.003	34.160	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	0.000	35.135	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	-0.005	31.552	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.009	30.280	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.870	0.950	30.071	0.032	0.032	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.035	30.584	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.009	0.026	25.188	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.001	-0.001	26.131	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.803	-0.843	24.584	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.004	27.585	0.013	0.013	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.003	30.411	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	0.005	31.813	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.044	-0.001	34.439	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.887	-0.925	32.924	-0.147	-0.147	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.024	0.009	29.063	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.013	33.761	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.911	37.013	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.014	31.532	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.004	0.012	34.376	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.025	37.206	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.034	38.500	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.032	35.831	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.031	40.356	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.004	42.784	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.028	-0.002	42.019	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.034	-0.037	42.711	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.021	45.631	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.001	0.012	43.285	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.073	43.755	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.018	38.424	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	-0.002	40.484	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.826	-0.892	42.205	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.009	38.441	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.033	37.997	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.019	0.008	38.924	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	0.002	40.806	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.010	33.188	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.930	36.980	0.045	0.045	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.931	38.348	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.010	36.503	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.015	32.292	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.051	-0.017	35.586	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.045	38.502	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.024	36.298	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.013	34.294	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.083	-0.036	37.908	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.007	37.908	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.822	0.931	38.907	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.015	35.805	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.004	0.017	35.755	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	0.001	34.930	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.007	34.162	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.004	-0.014	29.778	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	0.004	31.783	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.018	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.018	30.619	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.863	27.694	0.027	0.027	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.790	24.518	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.780	-0.873	20.934	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.014	25.455	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.003	26.545	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.034	-0.007	29.124	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.018	29.605	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.765	27.478	-0.095	-0.095	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.007	30.794	0.012	0.012	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.064	0.030	33.976	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.891	0.966	28.383	0.111	0.111	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.005	-0.017	30.947	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.031	34.448	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.095	-0.058	37.586	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	-0.001	36.617	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.036	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.866	-0.902	33.259	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	0.002	0.002	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1106	HOH	0	-0.006	-0.008	44.531	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	0.036	0.024	37.705	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1109	HOH	0	-0.040	-0.037	15.888	0.014	0.014	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.006	-0.015	15.612	0.023	0.023	0.000	0.000	0.000	0.000
310	A	1119	HOH	0	-0.048	-0.033	45.285	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1120	HOH	0	0.015	0.019	24.708	0.005	0.005	0.000	0.000	0.000	0.000
312	A	1126	HOH	0	-0.031	-0.027	50.221	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1127	HOH	0	-0.012	-0.016	14.565	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	1128	HOH	0	-0.054	-0.037	41.027	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1134	HOH	0	-0.059	-0.058	24.794	0.013	0.013	0.000	0.000	0.000	0.000
316	A	1138	HOH	0	-0.021	-0.033	36.248	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1140	HOH	0	-0.002	-0.011	26.213	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	1143	HOH	0	-0.049	-0.055	26.199	0.003	0.003	0.000	0.000	0.000	0.000
319	A	1144	HOH	0	-0.051	-0.050	17.353	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	1145	HOH	0	-0.047	-0.043	45.576	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1147	HOH	0	-0.028	-0.020	46.591	0.001	0.001	0.000	0.000	0.000	0.000
322	A	1150	HOH	0	-0.018	-0.023	17.288	0.030	0.030	0.000	0.000	0.000	0.000
323	A	1151	HOH	0	-0.008	-0.008	41.288	0.002	0.002	0.000	0.000	0.000	0.000
324	A	1155	HOH	0	-0.008	-0.027	15.109	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	1156	HOH	0	0.002	-0.015	26.928	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	1159	HOH	0	-0.035	-0.033	26.182	0.004	0.004	0.000	0.000	0.000	0.000
327	A	1164	HOH	0	-0.054	-0.037	46.956	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1166	HOH	0	-0.051	-0.050	6.984	0.336	0.336	0.000	0.000	0.000	0.000
329	A	1177	HOH	0	-0.022	-0.015	35.590	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1179	HOH	0	-0.003	-0.014	18.201	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	1187	HOH	0	-0.055	-0.050	40.309	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1188	HOH	0	-0.061	-0.043	45.563	0.001	0.001	0.000	0.000	0.000	0.000
333	A	1191	HOH	0	-0.037	-0.036	27.100	0.009	0.009	0.000	0.000	0.000	0.000
334	A	1194	HOH	0	0.005	-0.002	16.802	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	1196	HOH	0	0.007	0.000	19.178	0.009	0.009	0.000	0.000	0.000	0.000
336	A	1197	HOH	0	-0.041	-0.042	5.257	-0.576	-0.576	0.000	0.000	0.000	0.000
337	A	1198	HOH	0	-0.023	-0.018	23.153	0.018	0.018	0.000	0.000	0.000	0.000
338	A	1199	HOH	0	-0.050	-0.034	20.573	0.012	0.012	0.000	0.000	0.000	0.000
339	A	1201	HOH	0	-0.009	-0.003	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	1202	HOH	0	-0.039	-0.046	18.335	0.007	0.007	0.000	0.000	0.000	0.000
341	A	1203	HOH	0	0.002	-0.016	20.441	0.005	0.005	0.000	0.000	0.000	0.000
342	A	1206	HOH	0	-0.010	-0.014	13.491	0.027	0.027	0.000	0.000	0.000	0.000
343	A	1208	HOH	0	-0.031	-0.024	27.935	0.010	0.010	0.000	0.000	0.000	0.000
344	A	1212	HOH	0	-0.013	-0.010	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	1215	HOH	0	-0.012	-0.006	6.235	-0.068	-0.068	0.000	0.000	0.000	0.000
346	A	1216	HOH	0	-0.027	-0.054	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1221	HOH	0	-0.017	-0.021	18.568	0.007	0.007	0.000	0.000	0.000	0.000
348	A	1224	HOH	0	0.012	0.005	12.346	0.039	0.039	0.000	0.000	0.000	0.000
349	A	1226	HOH	0	-0.021	-0.029	10.563	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	1230	HOH	0	-0.016	-0.008	18.546	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1233	HOH	0	-0.030	-0.014	9.653	0.086	0.086	0.000	0.000	0.000	0.000
352	A	1235	HOH	0	-0.028	-0.022	24.967	0.009	0.009	0.000	0.000	0.000	0.000
353	A	1237	HOH	0	-0.006	0.001	29.435	0.005	0.005	0.000	0.000	0.000	0.000
354	A	1240	HOH	0	-0.005	-0.012	12.321	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	1242	HOH	0	0.036	0.019	35.557	0.001	0.001	0.000	0.000	0.000	0.000
356	A	1244	HOH	0	-0.033	-0.023	13.379	0.023	0.023	0.000	0.000	0.000	0.000
357	A	1247	HOH	0	-0.010	-0.011	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1248	HOH	0	-0.045	-0.063	24.926	0.006	0.006	0.000	0.000	0.000	0.000
359	A	1249	HOH	0	-0.059	-0.045	25.221	0.008	0.008	0.000	0.000	0.000	0.000
360	A	1250	HOH	0	0.055	0.024	19.227	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	1257	HOH	0	-0.010	-0.004	16.222	0.029	0.029	0.000	0.000	0.000	0.000
362	A	1260	HOH	0	0.006	0.002	40.853	0.001	0.001	0.000	0.000	0.000	0.000
363	A	1261	HOH	0	-0.001	-0.008	16.268	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	1262	HOH	0	-0.010	-0.015	19.304	0.030	0.030	0.000	0.000	0.000	0.000
365	A	1267	HOH	0	-0.008	-0.009	23.894	0.009	0.009	0.000	0.000	0.000	0.000
366	A	1270	HOH	0	0.010	-0.005	43.548	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1271	HOH	0	-0.038	-0.027	38.645	0.002	0.002	0.000	0.000	0.000	0.000
368	A	1272	HOH	0	-0.040	-0.034	28.088	0.008	0.008	0.000	0.000	0.000	0.000
369	A	1274	HOH	0	-0.039	-0.031	23.905	0.006	0.006	0.000	0.000	0.000	0.000
370	A	1275	HOH	0	-0.019	-0.020	20.061	0.006	0.006	0.000	0.000	0.000	0.000
371	A	1277	HOH	0	-0.012	-0.002	36.373	0.002	0.002	0.000	0.000	0.000	0.000
372	A	1282	HOH	0	-0.054	-0.045	24.727	0.004	0.004	0.000	0.000	0.000	0.000
373	A	1283	HOH	0	0.006	-0.003	29.436	0.002	0.002	0.000	0.000	0.000	0.000
374	A	1284	HOH	0	0.005	-0.006	9.967	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	1286	HOH	0	-0.011	-0.023	6.688	0.071	0.071	0.000	0.000	0.000	0.000
376	A	1291	HOH	0	-0.030	-0.023	21.966	0.005	0.005	0.000	0.000	0.000	0.000
377	A	1293	HOH	0	0.003	-0.008	27.145	0.003	0.003	0.000	0.000	0.000	0.000
378	A	1295	HOH	0	0.007	-0.018	43.175	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	1296	HOH	0	0.015	-0.015	24.796	0.003	0.003	0.000	0.000	0.000	0.000
380	A	1298	HOH	0	0.008	-0.002	11.860	-0.028	-0.028	0.000	0.000	0.000	0.000
381	A	1301	HOH	0	0.012	0.013	28.664	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	1305	HOH	0	0.034	0.015	9.977	-0.035	-0.035	0.000	0.000	0.000	0.000
383	A	1306	HOH	0	-0.044	-0.042	27.088	0.002	0.002	0.000	0.000	0.000	0.000
384	A	1311	HOH	0	-0.011	-0.024	5.555	0.166	0.166	0.000	0.000	0.000	0.000
385	A	1313	HOH	0	0.011	0.000	21.557	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	1318	HOH	0	0.026	0.016	27.307	0.012	0.012	0.000	0.000	0.000	0.000
387	A	1322	HOH	0	-0.005	-0.007	3.346	-0.781	-0.306	0.020	-0.229	-0.265	-0.002
388	A	1326	HOH	0	-0.002	-0.006	12.394	-0.054	-0.054	0.000	0.000	0.000	0.000
389	A	1328	HOH	0	0.015	0.019	20.262	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	1333	HOH	0	0.003	0.000	9.852	0.001	0.001	0.000	0.000	0.000	0.000
391	A	1336	HOH	0	-0.025	-0.023	37.620	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	1344	HOH	0	-0.022	-0.026	30.035	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	1349	HOH	0	-0.015	-0.016	27.067	0.003	0.003	0.000	0.000	0.000	0.000
394	A	1351	HOH	0	-0.027	-0.020	26.842	0.004	0.004	0.000	0.000	0.000	0.000
395	A	1353	HOH	0	0.004	0.005	40.768	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1355	HOH	0	-0.031	-0.023	6.922	0.348	0.348	0.000	0.000	0.000	0.000
397	A	1363	HOH	0	-0.023	-0.023	14.052	0.071	0.071	0.000	0.000	0.000	0.000
398	A	1366	HOH	0	0.010	0.000	7.792	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	1367	HOH	0	-0.049	-0.038	30.851	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1369	HOH	0	-0.026	-0.031	26.359	0.002	0.002	0.000	0.000	0.000	0.000
401	A	1371	HOH	0	-0.029	-0.028	21.256	0.008	0.008	0.000	0.000	0.000	0.000
402	A	1374	HOH	0	-0.015	-0.023	36.227	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1379	HOH	0	0.025	0.015	37.280	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	1384	HOH	0	-0.023	-0.025	16.514	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1385	HOH	0	0.027	0.016	12.056	0.032	0.032	0.000	0.000	0.000	0.000
406	A	1388	HOH	0	0.000	-0.001	20.319	0.022	0.022	0.000	0.000	0.000	0.000
407	A	1390	HOH	0	0.007	0.001	30.678	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	1391	HOH	0	0.009	0.003	45.827	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1392	HOH	0	-0.026	-0.016	14.726	0.017	0.017	0.000	0.000	0.000	0.000
410	A	1393	HOH	0	0.003	0.003	27.329	0.003	0.003	0.000	0.000	0.000	0.000
411	A	1396	HOH	0	0.001	0.002	15.154	-0.031	-0.031	0.000	0.000	0.000	0.000
412	A	1397	HOH	0	0.031	0.026	21.716	-0.020	-0.020	0.000	0.000	0.000	0.000
413	A	1399	HOH	0	-0.039	-0.022	13.518	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	1402	HOH	0	-0.051	-0.029	34.293	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	1404	HOH	0	0.004	0.001	30.259	0.001	0.001	0.000	0.000	0.000	0.000
416	A	1405	HOH	0	-0.045	-0.024	27.469	0.005	0.005	0.000	0.000	0.000	0.000
417	A	1407	HOH	0	0.009	0.005	42.750	0.002	0.002	0.000	0.000	0.000	0.000
418	A	1409	HOH	0	-0.016	-0.020	37.997	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1412	HOH	0	0.002	-0.003	27.102	0.002	0.002	0.000	0.000	0.000	0.000
420	A	1414	HOH	0	-0.023	-0.020	27.506	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	1415	HOH	0	0.004	0.001	34.925	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	1421	HOH	0	0.000	0.000	48.472	-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 )