FMO DATABASE

FMODB ID: Z28YN

Calculation Name: 6WZO-AB-Xray149

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WZO

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC9

Base Structure: X-ray

Registration Date: 2020-07-20

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	531
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3911794.439096
FMO2-HF: Nuclear repulsion	3802133.802764
FMO2-HF: Total energy	-109660.636332
FMO2-MP2: Total energy	-109974.469684

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:257:LYS )

Summations of interaction energy for fragment #1(A:257:LYS )

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.
164.081	170.81	15.44	-10.531	-11.638	-0.128

Interaction energy analysis for fragmet #1(A:257:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.768 / q_NPA : 1.867

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].
3	A	259	ARG	1	0.831	0.900	3.258	40.213	41.780	0.062	-0.700	-0.930	-0.003
4	A	260	GLN	0	0.075	0.028	5.691	-2.192	-2.192	0.000	0.000	0.000	0.000
5	A	261	LYS	1	0.786	0.892	2.178	71.795	72.863	1.292	-0.822	-1.538	-0.008
6	A	262	ARG	1	0.823	0.939	2.601	72.940	76.451	0.559	-1.672	-2.399	-0.016
7	A	263	THR	0	0.012	0.012	3.843	13.431	13.660	0.001	-0.019	-0.211	0.000
8	A	264	ALA	0	0.050	0.052	6.056	-1.377	-1.377	0.000	0.000	0.000	0.000
9	A	265	THR	0	-0.031	-0.016	8.673	2.646	2.646	0.000	0.000	0.000	0.000
10	A	266	LYS	1	0.954	0.971	11.156	32.727	32.727	0.000	0.000	0.000	0.000
11	A	267	ALA	0	0.006	0.013	10.694	1.303	1.303	0.000	0.000	0.000	0.000
12	A	268	TYR	0	-0.062	-0.008	4.667	-2.326	-2.201	-0.001	-0.004	-0.120	0.000
13	A	269	ASN	0	0.025	0.019	9.667	-3.692	-3.692	0.000	0.000	0.000	0.000
14	A	270	VAL	0	0.038	0.001	10.695	-3.671	-3.671	0.000	0.000	0.000	0.000
15	A	271	THR	0	0.008	-0.006	11.805	-1.343	-1.343	0.000	0.000	0.000	0.000
16	A	272	GLN	0	0.012	0.027	9.976	-0.690	-0.690	0.000	0.000	0.000	0.000
17	A	273	ALA	0	-0.012	0.034	6.986	-4.458	-4.458	0.000	0.000	0.000	0.000
18	A	274	PHE	0	-0.033	-0.005	7.488	-5.000	-5.000	0.000	0.000	0.000	0.000
19	A	275	GLY	0	0.094	0.080	10.418	2.546	2.546	0.000	0.000	0.000	0.000
20	A	276	ARG	1	0.895	0.950	13.405	28.844	28.844	0.000	0.000	0.000	0.000
21	A	277	ARG	1	0.786	0.913	14.038	37.345	37.345	0.000	0.000	0.000	0.000
22	A	278	GLY	0	0.049	0.022	18.833	1.088	1.088	0.000	0.000	0.000	0.000
23	A	279	PRO	0	-0.052	0.004	21.642	-0.682	-0.682	0.000	0.000	0.000	0.000
24	A	280	GLU	-1	-0.863	-0.884	21.467	-24.078	-24.078	0.000	0.000	0.000	0.000
25	A	281	GLN	0	0.064	0.016	21.219	-1.581	-1.581	0.000	0.000	0.000	0.000
26	A	282	THR	0	0.032	0.022	17.541	-1.569	-1.569	0.000	0.000	0.000	0.000
27	A	283	GLN	0	-0.033	0.008	16.608	-1.453	-1.453	0.000	0.000	0.000	0.000
28	A	284	GLY	0	0.041	0.036	16.225	0.848	0.848	0.000	0.000	0.000	0.000
29	A	285	ASN	0	-0.029	-0.039	17.126	-0.463	-0.463	0.000	0.000	0.000	0.000
30	A	286	PHE	0	0.006	0.004	17.622	1.223	1.223	0.000	0.000	0.000	0.000
31	A	287	GLY	0	0.029	0.002	17.846	-2.248	-2.248	0.000	0.000	0.000	0.000
32	A	288	ASP	-1	-0.716	-0.813	19.648	-25.921	-25.921	0.000	0.000	0.000	0.000
33	A	289	GLN	0	0.072	0.057	20.369	-1.827	-1.827	0.000	0.000	0.000	0.000
34	A	290	GLU	-1	-0.802	-0.838	20.283	-26.330	-26.330	0.000	0.000	0.000	0.000
35	A	291	LEU	0	-0.003	-0.002	15.694	-1.294	-1.294	0.000	0.000	0.000	0.000
36	A	292	ILE	0	-0.024	-0.010	16.062	-2.446	-2.446	0.000	0.000	0.000	0.000
37	A	293	ARG	1	0.910	0.956	15.316	25.912	25.912	0.000	0.000	0.000	0.000
38	A	294	GLN	0	-0.054	-0.026	15.718	-0.405	-0.405	0.000	0.000	0.000	0.000
39	A	295	GLY	0	0.077	0.046	12.420	-1.731	-1.731	0.000	0.000	0.000	0.000
40	A	296	THR	0	-0.073	-0.059	10.248	2.289	2.289	0.000	0.000	0.000	0.000
41	A	297	ASP	-1	-0.807	-0.889	13.039	-37.287	-37.287	0.000	0.000	0.000	0.000
42	A	298	TYR	0	-0.070	-0.031	15.488	2.130	2.130	0.000	0.000	0.000	0.000
43	A	299	LYS	1	0.946	0.979	18.059	22.783	22.783	0.000	0.000	0.000	0.000
44	A	300	HIS	0	0.013	0.016	20.926	0.959	0.959	0.000	0.000	0.000	0.000
45	A	301	TRP	0	0.012	0.013	12.694	-0.215	-0.215	0.000	0.000	0.000	0.000
46	A	302	PRO	0	0.007	-0.011	17.595	-0.877	-0.877	0.000	0.000	0.000	0.000
47	A	303	GLN	0	0.044	0.014	18.612	-0.583	-0.583	0.000	0.000	0.000	0.000
48	A	304	ILE	0	0.037	0.044	17.175	0.657	0.657	0.000	0.000	0.000	0.000
49	A	305	ALA	0	0.015	0.007	15.093	-0.284	-0.284	0.000	0.000	0.000	0.000
50	A	306	GLN	0	-0.028	0.005	16.701	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	307	PHE	0	0.026	0.014	19.168	0.763	0.763	0.000	0.000	0.000	0.000
52	A	308	ALA	0	0.000	0.036	13.976	0.027	0.027	0.000	0.000	0.000	0.000
53	A	309	PRO	0	0.014	0.021	14.709	0.570	0.570	0.000	0.000	0.000	0.000
54	A	310	SER	0	-0.007	0.009	13.817	-3.218	-3.218	0.000	0.000	0.000	0.000
55	A	311	ALA	0	0.041	0.010	11.474	0.419	0.419	0.000	0.000	0.000	0.000
56	A	312	SER	0	-0.023	-0.031	13.487	1.669	1.669	0.000	0.000	0.000	0.000
57	A	313	ALA	0	0.053	0.015	17.015	1.255	1.255	0.000	0.000	0.000	0.000
58	A	314	PHE	0	-0.023	-0.001	14.361	0.733	0.733	0.000	0.000	0.000	0.000
59	A	315	PHE	0	0.090	0.039	13.194	0.767	0.767	0.000	0.000	0.000	0.000
60	A	316	GLY	0	0.008	0.044	18.050	1.413	1.413	0.000	0.000	0.000	0.000
61	A	317	MET	0	-0.066	0.020	19.423	1.786	1.786	0.000	0.000	0.000	0.000
62	A	318	SER	0	0.028	0.036	18.512	0.934	0.934	0.000	0.000	0.000	0.000
63	A	319	ARG	1	0.824	0.940	21.245	22.701	22.701	0.000	0.000	0.000	0.000
64	A	320	ILE	0	-0.044	-0.022	17.670	-1.218	-1.218	0.000	0.000	0.000	0.000
65	A	321	GLY	0	0.080	0.045	20.581	1.658	1.658	0.000	0.000	0.000	0.000
66	A	322	MET	0	-0.055	-0.010	17.872	-2.670	-2.670	0.000	0.000	0.000	0.000
67	A	323	GLU	-1	-0.851	-0.882	19.981	-28.278	-28.278	0.000	0.000	0.000	0.000
68	A	324	VAL	0	0.001	-0.008	19.961	-1.752	-1.752	0.000	0.000	0.000	0.000
69	A	325	THR	0	-0.006	0.008	19.376	1.065	1.065	0.000	0.000	0.000	0.000
70	A	326	PRO	0	0.099	0.031	20.583	-0.934	-0.934	0.000	0.000	0.000	0.000
71	A	327	SER	0	-0.004	0.018	16.350	-1.015	-1.015	0.000	0.000	0.000	0.000
72	A	328	GLY	0	0.060	0.040	15.864	-2.385	-2.385	0.000	0.000	0.000	0.000
73	A	329	THR	0	-0.005	0.013	16.341	2.209	2.209	0.000	0.000	0.000	0.000
74	A	330	TRP	0	-0.059	-0.034	13.672	-4.306	-4.306	0.000	0.000	0.000	0.000
75	A	331	LEU	0	0.027	0.022	14.192	1.854	1.854	0.000	0.000	0.000	0.000
76	A	332	THR	0	0.008	-0.008	15.906	-1.938	-1.938	0.000	0.000	0.000	0.000
77	A	333	TYR	0	-0.047	-0.044	14.198	-0.689	-0.689	0.000	0.000	0.000	0.000
78	A	334	THR	0	0.002	0.001	19.078	0.089	0.089	0.000	0.000	0.000	0.000
79	A	335	GLY	0	0.074	0.023	21.672	0.093	0.093	0.000	0.000	0.000	0.000
80	A	336	ALA	0	-0.006	0.018	23.002	0.033	0.033	0.000	0.000	0.000	0.000
81	A	337	ILE	0	-0.054	-0.003	19.518	0.090	0.090	0.000	0.000	0.000	0.000
82	A	338	LYS	1	0.884	0.963	24.062	19.333	19.333	0.000	0.000	0.000	0.000
83	A	339	LEU	0	0.000	0.016	25.662	-0.617	-0.617	0.000	0.000	0.000	0.000
84	A	340	ASP	-1	-0.927	-0.957	27.768	-18.992	-18.992	0.000	0.000	0.000	0.000
85	A	341	ASP	-1	-0.764	-0.840	30.035	-18.238	-18.238	0.000	0.000	0.000	0.000
86	A	342	LYS	1	0.952	0.975	33.417	16.602	16.602	0.000	0.000	0.000	0.000
87	A	343	ASP	-1	-0.724	-0.803	28.239	-21.161	-21.161	0.000	0.000	0.000	0.000
88	A	344	PRO	0	0.052	0.025	31.842	0.161	0.161	0.000	0.000	0.000	0.000
89	A	345	ASN	0	-0.043	-0.008	28.862	0.337	0.337	0.000	0.000	0.000	0.000
90	A	346	PHE	0	0.013	0.020	29.891	-0.553	-0.553	0.000	0.000	0.000	0.000
91	A	347	LYS	1	0.964	0.977	30.599	16.232	16.232	0.000	0.000	0.000	0.000
92	A	348	ASP	-1	-0.736	-0.818	29.325	-19.415	-19.415	0.000	0.000	0.000	0.000
93	A	349	GLN	0	-0.041	-0.026	25.780	-0.616	-0.616	0.000	0.000	0.000	0.000
94	A	350	VAL	0	0.024	0.018	26.919	-0.734	-0.734	0.000	0.000	0.000	0.000
95	A	351	ILE	0	-0.039	0.000	28.845	-0.340	-0.340	0.000	0.000	0.000	0.000
96	A	352	LEU	0	-0.012	0.006	22.497	-0.470	-0.470	0.000	0.000	0.000	0.000
97	A	353	LEU	0	-0.001	-0.009	22.437	-0.895	-0.895	0.000	0.000	0.000	0.000
98	A	354	ASN	0	0.030	-0.002	25.011	-0.944	-0.944	0.000	0.000	0.000	0.000
99	A	355	LYS	1	0.884	0.975	25.341	23.336	23.336	0.000	0.000	0.000	0.000
100	A	356	HIS	0	0.026	0.008	21.156	-0.862	-0.862	0.000	0.000	0.000	0.000
101	A	357	ILE	0	0.007	0.007	22.594	-1.069	-1.069	0.000	0.000	0.000	0.000
102	A	358	ASP	-1	-0.700	-0.774	23.446	-23.323	-23.323	0.000	0.000	0.000	0.000
103	A	359	ALA	0	0.003	0.018	23.405	0.750	0.750	0.000	0.000	0.000	0.000
104	A	360	TYR	0	0.007	-0.018	22.000	0.378	0.378	0.000	0.000	0.000	0.000
105	A	361	LYS	1	0.839	0.934	24.061	22.259	22.259	0.000	0.000	0.000	0.000
106	A	362	THR	0	0.026	0.031	27.453	0.712	0.712	0.000	0.000	0.000	0.000
107	A	363	PHE	0	-0.114	-0.001	21.147	-0.113	-0.113	0.000	0.000	0.000	0.000
108	A	364	PRO	-1	-0.806	-0.846	27.043	-22.019	-22.019	0.000	0.000	0.000	0.000
109	B	254	ALA	1	0.853	0.913	24.984	22.211	22.211	0.000	0.000	0.000	0.000
110	B	255	SER	0	0.128	0.050	25.410	-0.746	-0.746	0.000	0.000	0.000	0.000
111	B	256	LYS	1	0.955	0.990	26.456	21.280	21.280	0.000	0.000	0.000	0.000
112	B	257	LYS	1	0.853	0.937	19.761	28.271	28.271	0.000	0.000	0.000	0.000
113	B	258	PRO	0	0.094	0.044	22.973	0.408	0.408	0.000	0.000	0.000	0.000
114	B	259	ARG	1	0.794	0.883	22.996	22.504	22.504	0.000	0.000	0.000	0.000
115	B	260	GLN	0	0.058	0.014	19.203	0.026	0.026	0.000	0.000	0.000	0.000
116	B	261	LYS	1	0.812	0.912	15.930	32.537	32.537	0.000	0.000	0.000	0.000
117	B	262	ARG	1	0.827	0.951	19.449	22.088	22.088	0.000	0.000	0.000	0.000
118	B	263	THR	0	0.007	0.001	17.561	-2.109	-2.109	0.000	0.000	0.000	0.000
119	B	264	ALA	0	0.036	0.046	19.747	1.204	1.204	0.000	0.000	0.000	0.000
120	B	265	THR	0	-0.070	-0.031	20.715	-0.850	-0.850	0.000	0.000	0.000	0.000
121	B	266	LYS	1	1.020	1.025	23.169	20.440	20.440	0.000	0.000	0.000	0.000
122	B	267	ALA	0	-0.032	-0.009	26.381	0.767	0.767	0.000	0.000	0.000	0.000
123	B	268	TYR	0	-0.056	-0.034	24.501	0.389	0.389	0.000	0.000	0.000	0.000
124	B	269	ASN	0	0.030	0.018	25.026	-1.117	-1.117	0.000	0.000	0.000	0.000
125	B	270	VAL	0	0.067	0.016	22.496	-0.126	-0.126	0.000	0.000	0.000	0.000
126	B	271	THR	0	0.037	0.040	25.065	0.118	0.118	0.000	0.000	0.000	0.000
127	B	272	GLN	0	0.032	0.045	28.380	-0.066	-0.066	0.000	0.000	0.000	0.000
128	B	273	ALA	0	-0.003	0.027	24.014	0.339	0.339	0.000	0.000	0.000	0.000
129	B	274	PHE	0	-0.022	0.000	20.377	-0.305	-0.305	0.000	0.000	0.000	0.000
130	B	275	GLY	0	0.092	0.067	25.756	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	276	ARG	1	0.808	0.888	28.190	17.293	17.293	0.000	0.000	0.000	0.000
132	B	277	ARG	1	0.768	0.911	23.748	23.762	23.762	0.000	0.000	0.000	0.000
133	B	278	GLY	0	0.035	0.020	28.930	0.844	0.844	0.000	0.000	0.000	0.000
134	B	279	PRO	0	-0.037	0.011	29.438	-0.868	-0.868	0.000	0.000	0.000	0.000
135	B	280	GLU	-1	-0.744	-0.805	31.374	-17.975	-17.975	0.000	0.000	0.000	0.000
136	B	281	GLN	0	0.048	0.023	29.575	-1.255	-1.255	0.000	0.000	0.000	0.000
137	B	282	THR	0	0.004	0.016	27.083	-0.745	-0.745	0.000	0.000	0.000	0.000
138	B	283	GLN	0	0.001	0.046	27.151	-0.118	-0.118	0.000	0.000	0.000	0.000
139	B	284	GLY	0	0.051	0.028	24.630	-0.442	-0.442	0.000	0.000	0.000	0.000
140	B	285	ASN	0	-0.034	-0.032	23.877	0.053	0.053	0.000	0.000	0.000	0.000
141	B	286	PHE	0	0.010	0.010	18.608	0.036	0.036	0.000	0.000	0.000	0.000
142	B	287	GLY	0	0.014	-0.006	23.227	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	288	ASP	-1	-0.706	-0.792	24.214	-22.823	-22.823	0.000	0.000	0.000	0.000
144	B	289	GLN	0	0.032	0.002	26.663	0.108	0.108	0.000	0.000	0.000	0.000
145	B	290	GLU	-1	-0.799	-0.816	25.368	-23.642	-23.642	0.000	0.000	0.000	0.000
146	B	291	LEU	0	0.008	0.002	19.963	-0.276	-0.276	0.000	0.000	0.000	0.000
147	B	292	ILE	0	-0.012	0.002	23.769	-0.468	-0.468	0.000	0.000	0.000	0.000
148	B	293	ARG	1	0.897	0.954	25.994	20.454	20.454	0.000	0.000	0.000	0.000
149	B	294	GLN	0	0.000	0.006	23.596	-0.526	-0.526	0.000	0.000	0.000	0.000
150	B	295	GLY	0	0.048	0.029	21.441	-0.358	-0.358	0.000	0.000	0.000	0.000
151	B	296	THR	0	-0.057	-0.031	16.701	-0.595	-0.595	0.000	0.000	0.000	0.000
152	B	297	ASP	-1	-0.778	-0.873	18.271	-26.543	-26.543	0.000	0.000	0.000	0.000
153	B	298	TYR	0	-0.038	-0.008	18.932	0.061	0.061	0.000	0.000	0.000	0.000
154	B	299	LYS	1	0.975	0.986	19.040	23.954	23.954	0.000	0.000	0.000	0.000
155	B	300	HIS	0	0.039	0.037	17.795	-1.414	-1.414	0.000	0.000	0.000	0.000
156	B	301	TRP	0	-0.026	0.005	14.069	-1.014	-1.014	0.000	0.000	0.000	0.000
157	B	302	PRO	0	0.017	-0.014	11.911	-2.078	-2.078	0.000	0.000	0.000	0.000
158	B	303	GLN	0	0.070	0.042	11.519	-2.208	-2.208	0.000	0.000	0.000	0.000
159	B	304	ILE	0	0.047	0.048	13.666	-0.930	-0.930	0.000	0.000	0.000	0.000
160	B	305	ALA	0	0.025	0.013	10.958	-2.007	-2.007	0.000	0.000	0.000	0.000
161	B	306	GLN	0	-0.034	0.000	8.162	-8.264	-8.264	0.000	0.000	0.000	0.000
162	B	307	PHE	0	0.004	0.006	8.050	-7.959	-7.959	0.000	0.000	0.000	0.000
163	B	308	ALA	0	0.001	0.036	10.292	1.153	1.153	0.000	0.000	0.000	0.000
164	B	309	PRO	0	0.033	0.026	8.383	-7.070	-7.070	0.000	0.000	0.000	0.000
165	B	310	SER	0	-0.035	-0.005	6.040	6.611	6.611	0.000	0.000	0.000	0.000
166	B	311	ALA	0	0.023	0.002	8.126	2.917	2.917	0.000	0.000	0.000	0.000
167	B	312	SER	0	-0.016	-0.029	8.348	1.102	1.102	0.000	0.000	0.000	0.000
168	B	313	ALA	0	0.055	0.014	7.717	2.517	2.517	0.000	0.000	0.000	0.000
169	B	314	PHE	0	-0.031	-0.009	9.803	2.621	2.621	0.000	0.000	0.000	0.000
170	B	315	PHE	0	0.074	0.021	12.767	1.986	1.986	0.000	0.000	0.000	0.000
171	B	316	GLY	0	0.001	0.041	12.200	2.284	2.284	0.000	0.000	0.000	0.000
172	B	317	MET	0	-0.061	0.027	9.903	-1.425	-1.425	0.000	0.000	0.000	0.000
173	B	318	SER	0	0.048	0.054	13.326	0.772	0.772	0.000	0.000	0.000	0.000
174	B	319	ARG	1	0.804	0.918	16.491	27.840	27.840	0.000	0.000	0.000	0.000
175	B	320	ILE	0	-0.021	-0.007	17.791	0.147	0.147	0.000	0.000	0.000	0.000
176	B	321	GLY	0	0.083	0.048	21.620	0.626	0.626	0.000	0.000	0.000	0.000
177	B	322	MET	0	-0.103	-0.028	25.001	-0.621	-0.621	0.000	0.000	0.000	0.000
178	B	323	GLU	-1	-0.802	-0.858	27.675	-20.721	-20.721	0.000	0.000	0.000	0.000
179	B	324	VAL	0	0.034	0.005	30.671	-0.218	-0.218	0.000	0.000	0.000	0.000
180	B	325	THR	0	0.015	0.021	33.072	0.554	0.554	0.000	0.000	0.000	0.000
181	B	326	PRO	0	0.091	0.019	35.737	-0.046	-0.046	0.000	0.000	0.000	0.000
182	B	327	SER	0	-0.016	0.013	33.991	0.011	0.011	0.000	0.000	0.000	0.000
183	B	328	GLY	0	0.061	0.038	33.206	-0.177	-0.177	0.000	0.000	0.000	0.000
184	B	329	THR	0	-0.015	-0.001	29.213	0.046	0.046	0.000	0.000	0.000	0.000
185	B	330	TRP	0	-0.049	-0.034	27.123	-0.871	-0.871	0.000	0.000	0.000	0.000
186	B	331	LEU	0	0.000	0.013	20.483	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	332	THR	0	-0.013	-0.025	23.704	-0.915	-0.915	0.000	0.000	0.000	0.000
188	B	333	TYR	0	-0.055	-0.058	18.461	-0.724	-0.724	0.000	0.000	0.000	0.000
189	B	334	THR	0	0.057	0.030	20.159	0.082	0.082	0.000	0.000	0.000	0.000
190	B	335	GLY	0	0.057	0.019	16.532	-0.918	-0.918	0.000	0.000	0.000	0.000
191	B	336	ALA	0	0.010	0.038	15.506	1.416	1.416	0.000	0.000	0.000	0.000
192	B	337	ILE	0	-0.040	0.012	9.904	-3.036	-3.036	0.000	0.000	0.000	0.000
193	B	338	LYS	1	0.909	0.986	10.711	48.368	48.368	0.000	0.000	0.000	0.000
194	B	339	LEU	0	0.018	0.011	10.579	-5.929	-5.929	0.000	0.000	0.000	0.000
195	B	340	ASP	-1	-0.880	-0.943	8.730	-55.449	-55.449	0.000	0.000	0.000	0.000
196	B	341	ASP	-1	-0.790	-0.873	10.828	-37.268	-37.268	0.000	0.000	0.000	0.000
197	B	342	LYS	1	0.914	0.984	11.104	38.404	38.404	0.000	0.000	0.000	0.000
198	B	343	ASP	-1	-0.710	-0.801	10.775	-48.773	-48.773	0.000	0.000	0.000	0.000
199	B	344	PRO	0	0.047	0.013	12.474	2.592	2.592	0.000	0.000	0.000	0.000
200	B	345	ASN	0	-0.042	0.017	13.168	4.915	4.915	0.000	0.000	0.000	0.000
201	B	346	PHE	0	-0.011	0.015	14.251	0.450	0.450	0.000	0.000	0.000	0.000
202	B	347	LYS	1	0.958	0.964	15.546	29.284	29.284	0.000	0.000	0.000	0.000
203	B	348	ASP	-1	-0.790	-0.863	18.034	-29.887	-29.887	0.000	0.000	0.000	0.000
204	B	349	GLN	0	-0.056	-0.035	11.650	0.348	0.348	0.000	0.000	0.000	0.000
205	B	350	VAL	0	0.036	0.025	16.695	0.206	0.206	0.000	0.000	0.000	0.000
206	B	351	ILE	0	-0.030	0.005	19.048	1.027	1.027	0.000	0.000	0.000	0.000
207	B	352	LEU	0	-0.029	0.006	16.830	1.033	1.033	0.000	0.000	0.000	0.000
208	B	353	LEU	0	-0.020	-0.015	15.540	0.678	0.678	0.000	0.000	0.000	0.000
209	B	354	ASN	0	0.057	0.020	19.800	0.609	0.609	0.000	0.000	0.000	0.000
210	B	355	LYS	1	0.831	0.944	23.294	26.532	26.532	0.000	0.000	0.000	0.000
211	B	356	HIS	0	0.022	0.012	20.732	1.621	1.621	0.000	0.000	0.000	0.000
212	B	357	ILE	0	0.003	0.010	20.559	0.377	0.377	0.000	0.000	0.000	0.000
213	B	358	ASP	-1	-0.694	-0.786	24.242	-21.602	-21.602	0.000	0.000	0.000	0.000
214	B	359	ALA	0	0.004	0.024	26.974	0.845	0.845	0.000	0.000	0.000	0.000
215	B	360	TYR	0	0.017	-0.007	28.574	0.388	0.388	0.000	0.000	0.000	0.000
216	B	361	LYS	1	0.812	0.922	30.775	20.701	20.701	0.000	0.000	0.000	0.000
217	B	362	THR	0	-0.037	0.002	32.149	0.601	0.601	0.000	0.000	0.000	0.000
218	B	363	PHE	0	-0.033	0.019	29.332	0.159	0.159	0.000	0.000	0.000	0.000
219	B	364	PRO	-1	-0.709	-0.801	35.249	-18.057	-18.057	0.000	0.000	0.000	0.000
220	A	401	HOH	0	-0.026	-0.029	34.004	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	402	HOH	0	0.031	0.019	40.843	-0.195	-0.195	0.000	0.000	0.000	0.000
222	A	403	HOH	0	-0.008	-0.037	21.763	-0.539	-0.539	0.000	0.000	0.000	0.000
223	A	404	HOH	0	-0.040	-0.064	31.077	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	405	HOH	0	-0.026	-0.032	34.227	0.157	0.157	0.000	0.000	0.000	0.000
225	A	406	HOH	0	0.025	0.008	6.272	1.117	1.117	0.000	0.000	0.000	0.000
226	A	407	HOH	0	-0.057	-0.052	30.395	0.296	0.296	0.000	0.000	0.000	0.000
227	A	408	HOH	0	-0.044	-0.044	23.446	0.267	0.267	0.000	0.000	0.000	0.000
228	A	409	HOH	0	-0.034	-0.028	33.468	0.073	0.073	0.000	0.000	0.000	0.000
229	A	410	HOH	0	-0.041	-0.035	5.282	-5.318	-5.318	0.000	0.000	0.000	0.000
230	A	411	HOH	0	-0.012	-0.015	28.257	0.138	0.138	0.000	0.000	0.000	0.000
231	A	412	HOH	0	0.012	-0.002	14.105	-1.071	-1.071	0.000	0.000	0.000	0.000
232	A	413	HOH	0	0.030	0.007	22.746	-0.512	-0.512	0.000	0.000	0.000	0.000
233	A	414	HOH	0	-0.032	-0.046	24.872	-0.382	-0.382	0.000	0.000	0.000	0.000
234	A	415	HOH	0	-0.044	-0.035	15.555	0.573	0.573	0.000	0.000	0.000	0.000
235	A	416	HOH	0	-0.011	-0.009	18.483	-0.317	-0.317	0.000	0.000	0.000	0.000
236	A	417	HOH	0	-0.058	-0.038	29.579	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	418	HOH	0	0.020	0.011	24.244	0.238	0.238	0.000	0.000	0.000	0.000
238	A	419	HOH	0	-0.015	-0.020	25.653	0.034	0.034	0.000	0.000	0.000	0.000
239	A	420	HOH	0	0.031	0.016	7.563	-1.308	-1.308	0.000	0.000	0.000	0.000
240	A	421	HOH	0	-0.030	-0.029	5.517	-3.046	-3.046	0.000	0.000	0.000	0.000
241	A	422	HOH	0	0.011	-0.018	24.812	0.013	0.013	0.000	0.000	0.000	0.000
242	A	423	HOH	0	-0.028	-0.021	26.181	0.000	0.000	0.000	0.000	0.000	0.000
243	A	424	HOH	0	0.009	0.004	19.505	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	425	HOH	0	0.013	0.005	24.391	0.199	0.199	0.000	0.000	0.000	0.000
245	A	426	HOH	0	-0.009	-0.013	11.413	0.156	0.156	0.000	0.000	0.000	0.000
246	A	427	HOH	0	0.011	0.002	26.563	-0.288	-0.288	0.000	0.000	0.000	0.000
247	A	428	HOH	0	-0.024	-0.035	21.747	0.540	0.540	0.000	0.000	0.000	0.000
248	A	429	HOH	0	-0.011	-0.014	22.126	0.137	0.137	0.000	0.000	0.000	0.000
249	A	430	HOH	0	-0.031	-0.032	23.923	0.123	0.123	0.000	0.000	0.000	0.000
250	A	431	HOH	0	-0.022	-0.019	26.812	0.072	0.072	0.000	0.000	0.000	0.000
251	A	432	HOH	0	0.037	0.029	21.474	-0.581	-0.581	0.000	0.000	0.000	0.000
252	A	433	HOH	0	-0.040	-0.031	20.775	0.342	0.342	0.000	0.000	0.000	0.000
253	A	434	HOH	0	-0.029	-0.025	16.014	0.516	0.516	0.000	0.000	0.000	0.000
254	A	435	HOH	0	0.007	-0.001	20.012	0.389	0.389	0.000	0.000	0.000	0.000
255	A	436	HOH	0	-0.043	-0.033	13.676	1.103	1.103	0.000	0.000	0.000	0.000
256	A	437	HOH	0	-0.022	-0.021	21.242	-0.152	-0.152	0.000	0.000	0.000	0.000
257	A	438	HOH	0	-0.027	-0.016	28.093	0.203	0.203	0.000	0.000	0.000	0.000
258	A	439	HOH	0	0.010	0.006	18.332	0.276	0.276	0.000	0.000	0.000	0.000
259	A	440	HOH	0	-0.024	-0.023	24.015	-0.377	-0.377	0.000	0.000	0.000	0.000
260	A	441	HOH	0	-0.019	-0.027	21.410	0.281	0.281	0.000	0.000	0.000	0.000
261	A	442	HOH	0	0.034	0.024	22.419	-0.401	-0.401	0.000	0.000	0.000	0.000
262	A	443	HOH	0	0.012	0.006	8.113	-0.093	-0.093	0.000	0.000	0.000	0.000
263	A	444	HOH	0	-0.022	-0.019	14.600	-1.433	-1.433	0.000	0.000	0.000	0.000
264	A	445	HOH	0	-0.020	-0.022	18.051	-0.456	-0.456	0.000	0.000	0.000	0.000
265	A	446	HOH	0	-0.019	-0.008	20.158	-0.512	-0.512	0.000	0.000	0.000	0.000
266	A	447	HOH	0	-0.039	-0.034	33.238	0.108	0.108	0.000	0.000	0.000	0.000
267	A	448	HOH	0	0.008	0.004	28.621	-0.172	-0.172	0.000	0.000	0.000	0.000
268	A	449	HOH	0	0.036	0.032	23.171	-0.505	-0.505	0.000	0.000	0.000	0.000
269	A	450	HOH	0	-0.005	-0.002	21.455	-0.428	-0.428	0.000	0.000	0.000	0.000
270	A	451	HOH	0	-0.025	-0.021	28.519	-0.269	-0.269	0.000	0.000	0.000	0.000
271	A	452	HOH	0	-0.010	-0.011	26.236	0.230	0.230	0.000	0.000	0.000	0.000
272	A	453	HOH	0	-0.042	-0.032	8.353	-1.870	-1.870	0.000	0.000	0.000	0.000
273	A	454	HOH	0	-0.027	-0.025	24.525	0.236	0.236	0.000	0.000	0.000	0.000
274	A	455	HOH	0	-0.028	-0.016	21.709	0.635	0.635	0.000	0.000	0.000	0.000
275	A	456	HOH	0	-0.011	-0.004	3.547	-7.487	-7.128	0.004	-0.197	-0.165	-0.001
276	A	457	HOH	0	0.000	-0.012	14.265	0.427	0.427	0.000	0.000	0.000	0.000
277	A	458	HOH	0	-0.013	-0.021	21.113	-0.142	-0.142	0.000	0.000	0.000	0.000
278	A	459	HOH	0	-0.031	-0.028	16.161	0.614	0.614	0.000	0.000	0.000	0.000
279	A	460	HOH	0	0.030	0.010	24.855	-0.374	-0.374	0.000	0.000	0.000	0.000
280	A	461	HOH	0	0.040	0.033	17.050	-0.516	-0.516	0.000	0.000	0.000	0.000
281	A	462	HOH	0	-0.005	-0.027	16.223	-0.379	-0.379	0.000	0.000	0.000	0.000
282	A	463	HOH	0	-0.011	-0.019	25.005	0.298	0.298	0.000	0.000	0.000	0.000
283	A	464	HOH	0	-0.035	-0.026	27.793	0.314	0.314	0.000	0.000	0.000	0.000
284	A	465	HOH	0	-0.009	-0.011	29.508	0.321	0.321	0.000	0.000	0.000	0.000
285	A	466	HOH	0	0.004	-0.001	2.543	-2.794	-1.177	1.107	-1.302	-1.421	-0.017
286	A	467	HOH	0	-0.033	-0.030	29.619	0.304	0.304	0.000	0.000	0.000	0.000
287	A	468	HOH	0	0.038	0.013	27.365	-0.251	-0.251	0.000	0.000	0.000	0.000
288	A	469	HOH	0	0.000	0.003	9.028	-0.352	-0.352	0.000	0.000	0.000	0.000
289	A	470	HOH	0	-0.003	-0.012	21.902	-0.538	-0.538	0.000	0.000	0.000	0.000
290	A	471	HOH	0	-0.037	-0.035	14.520	0.287	0.287	0.000	0.000	0.000	0.000
291	A	472	HOH	0	0.003	-0.018	26.743	-0.103	-0.103	0.000	0.000	0.000	0.000
292	A	473	HOH	0	0.020	0.011	24.305	-0.532	-0.532	0.000	0.000	0.000	0.000
293	A	474	HOH	0	0.008	0.003	31.674	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	475	HOH	0	-0.014	-0.009	10.935	0.377	0.377	0.000	0.000	0.000	0.000
295	A	476	HOH	0	0.020	-0.008	9.657	-1.646	-1.646	0.000	0.000	0.000	0.000
296	A	477	HOH	0	-0.028	-0.017	14.615	-0.741	-0.741	0.000	0.000	0.000	0.000
297	A	478	HOH	0	-0.019	-0.022	28.367	-0.205	-0.205	0.000	0.000	0.000	0.000
298	A	479	HOH	0	0.001	-0.017	31.463	-0.195	-0.195	0.000	0.000	0.000	0.000
299	A	480	HOH	0	0.021	0.006	24.390	0.030	0.030	0.000	0.000	0.000	0.000
300	A	481	HOH	0	-0.015	-0.006	19.546	-0.193	-0.193	0.000	0.000	0.000	0.000
301	A	482	HOH	0	-0.001	-0.010	11.258	0.443	0.443	0.000	0.000	0.000	0.000
302	A	483	HOH	0	-0.008	-0.018	25.292	0.439	0.439	0.000	0.000	0.000	0.000
303	A	484	HOH	0	0.013	0.006	15.172	-0.239	-0.239	0.000	0.000	0.000	0.000
304	A	485	HOH	0	0.001	-0.006	25.435	-0.248	-0.248	0.000	0.000	0.000	0.000
305	A	486	HOH	0	0.009	-0.002	22.504	0.057	0.057	0.000	0.000	0.000	0.000
306	A	487	HOH	0	-0.009	-0.014	20.049	0.214	0.214	0.000	0.000	0.000	0.000
307	A	488	HOH	0	-0.036	-0.039	24.116	-0.386	-0.386	0.000	0.000	0.000	0.000
308	A	489	HOH	0	-0.020	-0.007	25.014	-0.095	-0.095	0.000	0.000	0.000	0.000
309	A	490	HOH	0	0.027	0.019	32.738	-0.093	-0.093	0.000	0.000	0.000	0.000
310	A	491	HOH	0	-0.022	-0.019	34.416	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	492	HOH	0	0.008	0.005	21.873	0.058	0.058	0.000	0.000	0.000	0.000
312	A	493	HOH	0	-0.011	-0.017	7.178	-3.071	-3.071	0.000	0.000	0.000	0.000
313	A	494	HOH	0	0.005	-0.003	26.780	-0.398	-0.398	0.000	0.000	0.000	0.000
314	A	495	HOH	0	0.009	-0.002	26.650	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	496	HOH	0	-0.006	-0.024	24.604	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	497	HOH	0	-0.017	-0.031	32.553	0.094	0.094	0.000	0.000	0.000	0.000
317	A	498	HOH	0	-0.056	-0.036	29.375	-0.282	-0.282	0.000	0.000	0.000	0.000
318	A	499	HOH	0	-0.013	-0.012	19.491	0.599	0.599	0.000	0.000	0.000	0.000
319	A	500	HOH	0	0.000	-0.011	3.122	-7.362	-6.425	0.155	-0.555	-0.537	-0.005
320	A	501	HOH	0	0.003	0.000	25.905	-0.243	-0.243	0.000	0.000	0.000	0.000
321	A	502	HOH	0	0.009	-0.013	25.532	-0.188	-0.188	0.000	0.000	0.000	0.000
322	A	503	HOH	0	-0.031	-0.026	30.457	0.294	0.294	0.000	0.000	0.000	0.000
323	A	504	HOH	0	0.051	0.034	15.820	0.117	0.117	0.000	0.000	0.000	0.000
324	A	505	HOH	0	0.017	0.010	16.335	-0.385	-0.385	0.000	0.000	0.000	0.000
325	A	506	HOH	0	-0.020	-0.026	7.589	-1.797	-1.797	0.000	0.000	0.000	0.000
326	A	507	HOH	0	-0.014	-0.017	17.722	-0.259	-0.259	0.000	0.000	0.000	0.000
327	A	508	HOH	0	0.032	0.016	2.003	-25.188	-26.201	5.485	-2.476	-1.996	-0.036
328	A	509	HOH	0	-0.011	-0.016	26.576	0.220	0.220	0.000	0.000	0.000	0.000
329	A	510	HOH	0	0.023	0.004	19.223	-0.746	-0.746	0.000	0.000	0.000	0.000
330	A	511	HOH	0	-0.027	-0.023	11.872	-0.266	-0.266	0.000	0.000	0.000	0.000
331	A	512	HOH	0	-0.042	-0.030	10.763	0.400	0.400	0.000	0.000	0.000	0.000
332	A	513	HOH	0	-0.020	-0.004	8.023	-3.080	-3.080	0.000	0.000	0.000	0.000
333	A	514	HOH	0	-0.026	-0.024	17.328	0.664	0.664	0.000	0.000	0.000	0.000
334	A	515	HOH	0	0.034	0.023	23.465	0.178	0.178	0.000	0.000	0.000	0.000
335	A	516	HOH	0	0.001	0.000	26.232	-0.386	-0.386	0.000	0.000	0.000	0.000
336	A	517	HOH	0	-0.006	-0.006	21.264	0.069	0.069	0.000	0.000	0.000	0.000
337	A	518	HOH	0	-0.010	-0.009	26.482	0.372	0.372	0.000	0.000	0.000	0.000
338	A	519	HOH	0	0.032	0.003	9.756	0.582	0.582	0.000	0.000	0.000	0.000
339	A	520	HOH	0	-0.036	-0.022	10.570	-0.742	-0.742	0.000	0.000	0.000	0.000
340	A	521	HOH	0	-0.022	-0.018	20.231	-0.347	-0.347	0.000	0.000	0.000	0.000
341	A	522	HOH	0	-0.009	-0.011	17.658	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	523	HOH	0	0.010	0.003	15.304	-0.398	-0.398	0.000	0.000	0.000	0.000
343	A	524	HOH	0	0.020	0.013	19.223	-0.502	-0.502	0.000	0.000	0.000	0.000
344	A	525	HOH	0	-0.016	-0.008	12.384	-1.253	-1.253	0.000	0.000	0.000	0.000
345	A	526	HOH	0	-0.001	0.002	34.517	0.206	0.206	0.000	0.000	0.000	0.000
346	A	527	HOH	0	0.008	0.000	15.159	-0.580	-0.580	0.000	0.000	0.000	0.000
347	A	528	HOH	0	0.002	-0.006	34.691	0.059	0.059	0.000	0.000	0.000	0.000
348	A	529	HOH	0	-0.016	-0.012	24.033	0.443	0.443	0.000	0.000	0.000	0.000
349	A	530	HOH	0	0.024	0.020	21.947	0.069	0.069	0.000	0.000	0.000	0.000
350	A	531	HOH	0	-0.008	-0.022	19.117	0.695	0.695	0.000	0.000	0.000	0.000
351	A	532	HOH	0	-0.028	-0.022	26.872	-0.061	-0.061	0.000	0.000	0.000	0.000
352	A	533	HOH	0	0.003	0.001	27.940	-0.059	-0.059	0.000	0.000	0.000	0.000
353	A	534	HOH	0	0.002	-0.003	26.314	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	535	HOH	0	-0.011	-0.018	24.515	-0.229	-0.229	0.000	0.000	0.000	0.000
355	A	536	HOH	0	-0.029	-0.021	32.174	0.021	0.021	0.000	0.000	0.000	0.000
356	A	537	HOH	0	0.006	-0.006	17.048	-0.916	-0.916	0.000	0.000	0.000	0.000
357	A	538	HOH	0	-0.022	-0.022	14.605	0.185	0.185	0.000	0.000	0.000	0.000
358	A	539	HOH	0	0.000	-0.005	7.890	2.136	2.136	0.000	0.000	0.000	0.000
359	A	540	HOH	0	0.031	0.023	16.485	0.480	0.480	0.000	0.000	0.000	0.000
360	A	541	HOH	0	0.038	0.031	8.137	-2.069	-2.069	0.000	0.000	0.000	0.000
361	A	542	HOH	0	0.033	0.026	7.669	-0.351	-0.351	0.000	0.000	0.000	0.000
362	A	543	HOH	0	0.000	0.000	22.676	-0.489	-0.489	0.000	0.000	0.000	0.000
363	A	544	HOH	0	0.045	0.031	26.801	-0.057	-0.057	0.000	0.000	0.000	0.000
364	A	545	HOH	0	0.004	-0.009	1.902	-25.085	-26.756	6.776	-2.784	-2.321	-0.042
365	A	546	HOH	0	0.010	0.002	27.726	0.241	0.241	0.000	0.000	0.000	0.000
366	A	547	HOH	0	-0.001	-0.001	10.366	1.009	1.009	0.000	0.000	0.000	0.000
367	A	548	HOH	0	0.017	0.005	38.167	0.070	0.070	0.000	0.000	0.000	0.000
368	A	549	HOH	0	0.000	0.006	13.226	-1.046	-1.046	0.000	0.000	0.000	0.000
369	A	550	HOH	0	-0.004	-0.009	21.704	-0.167	-0.167	0.000	0.000	0.000	0.000
370	A	551	HOH	0	-0.007	-0.009	32.479	0.247	0.247	0.000	0.000	0.000	0.000
371	A	552	HOH	0	0.032	0.027	7.841	2.013	2.013	0.000	0.000	0.000	0.000
372	B	401	HOH	0	-0.012	-0.020	8.630	-1.250	-1.250	0.000	0.000	0.000	0.000
373	B	402	HOH	0	0.026	-0.004	25.255	-0.289	-0.289	0.000	0.000	0.000	0.000
374	B	403	HOH	0	-0.015	-0.013	24.076	-0.031	-0.031	0.000	0.000	0.000	0.000
375	B	404	HOH	0	-0.018	-0.021	17.152	0.017	0.017	0.000	0.000	0.000	0.000
376	B	405	HOH	0	-0.016	-0.013	28.259	0.024	0.024	0.000	0.000	0.000	0.000
377	B	406	HOH	0	-0.021	-0.018	31.975	-0.065	-0.065	0.000	0.000	0.000	0.000
378	B	407	HOH	0	-0.002	-0.016	26.824	0.185	0.185	0.000	0.000	0.000	0.000
379	B	408	HOH	0	0.020	0.012	30.071	-0.318	-0.318	0.000	0.000	0.000	0.000
380	B	409	HOH	0	-0.049	-0.051	27.505	0.206	0.206	0.000	0.000	0.000	0.000
381	B	410	HOH	0	0.003	-0.035	10.927	-1.247	-1.247	0.000	0.000	0.000	0.000
382	B	411	HOH	0	-0.018	-0.038	33.839	-0.286	-0.286	0.000	0.000	0.000	0.000
383	B	412	HOH	0	-0.037	-0.048	24.698	0.102	0.102	0.000	0.000	0.000	0.000
384	B	413	HOH	0	-0.031	-0.036	35.811	-0.138	-0.138	0.000	0.000	0.000	0.000
385	B	414	HOH	0	-0.013	-0.011	27.413	0.114	0.114	0.000	0.000	0.000	0.000
386	B	415	HOH	0	0.005	-0.020	15.310	-0.589	-0.589	0.000	0.000	0.000	0.000
387	B	416	HOH	0	-0.035	-0.049	23.652	-0.448	-0.448	0.000	0.000	0.000	0.000
388	B	417	HOH	0	-0.044	-0.037	36.940	0.043	0.043	0.000	0.000	0.000	0.000
389	B	418	HOH	0	-0.025	-0.023	18.199	-0.438	-0.438	0.000	0.000	0.000	0.000
390	B	419	HOH	0	0.045	0.032	24.625	-0.353	-0.353	0.000	0.000	0.000	0.000
391	B	420	HOH	0	-0.039	-0.039	16.596	-0.398	-0.398	0.000	0.000	0.000	0.000
392	B	421	HOH	0	-0.012	-0.019	30.479	0.002	0.002	0.000	0.000	0.000	0.000
393	B	422	HOH	0	-0.013	-0.013	27.800	-0.439	-0.439	0.000	0.000	0.000	0.000
394	B	423	HOH	0	-0.009	0.002	28.615	0.211	0.211	0.000	0.000	0.000	0.000
395	B	424	HOH	0	-0.025	-0.026	29.552	0.159	0.159	0.000	0.000	0.000	0.000
396	B	425	HOH	0	-0.017	-0.018	24.904	-0.485	-0.485	0.000	0.000	0.000	0.000
397	B	426	HOH	0	0.011	0.001	21.722	0.609	0.609	0.000	0.000	0.000	0.000
398	B	427	HOH	0	-0.015	-0.016	17.456	-0.422	-0.422	0.000	0.000	0.000	0.000
399	B	428	HOH	0	-0.023	-0.021	38.538	-0.050	-0.050	0.000	0.000	0.000	0.000
400	B	429	HOH	0	0.005	0.008	16.671	-0.297	-0.297	0.000	0.000	0.000	0.000
401	B	430	HOH	0	-0.034	-0.037	15.558	1.072	1.072	0.000	0.000	0.000	0.000
402	B	431	HOH	0	-0.016	-0.028	26.251	0.382	0.382	0.000	0.000	0.000	0.000
403	B	432	HOH	0	-0.025	-0.022	9.054	-2.580	-2.580	0.000	0.000	0.000	0.000
404	B	433	HOH	0	0.020	-0.012	23.233	0.377	0.377	0.000	0.000	0.000	0.000
405	B	434	HOH	0	-0.045	-0.041	26.546	0.255	0.255	0.000	0.000	0.000	0.000
406	B	435	HOH	0	0.009	-0.020	28.971	0.069	0.069	0.000	0.000	0.000	0.000
407	B	436	HOH	0	-0.021	-0.027	23.284	0.376	0.376	0.000	0.000	0.000	0.000
408	B	437	HOH	0	0.040	0.012	28.025	-0.355	-0.355	0.000	0.000	0.000	0.000
409	B	438	HOH	0	-0.053	-0.042	5.998	-5.518	-5.518	0.000	0.000	0.000	0.000
410	B	439	HOH	0	-0.010	-0.013	14.473	0.743	0.743	0.000	0.000	0.000	0.000
411	B	440	HOH	0	-0.002	-0.002	27.375	-0.070	-0.070	0.000	0.000	0.000	0.000
412	B	441	HOH	0	-0.021	-0.025	22.596	0.034	0.034	0.000	0.000	0.000	0.000
413	B	442	HOH	0	-0.016	-0.015	11.138	-0.154	-0.154	0.000	0.000	0.000	0.000
414	B	443	HOH	0	-0.016	-0.007	28.930	-0.146	-0.146	0.000	0.000	0.000	0.000
415	B	444	HOH	0	-0.016	-0.014	31.564	-0.058	-0.058	0.000	0.000	0.000	0.000
416	B	445	HOH	0	-0.046	-0.044	13.810	0.973	0.973	0.000	0.000	0.000	0.000
417	B	446	HOH	0	-0.002	-0.013	26.408	-0.144	-0.144	0.000	0.000	0.000	0.000
418	B	447	HOH	0	-0.017	-0.040	29.078	-0.279	-0.279	0.000	0.000	0.000	0.000
419	B	448	HOH	0	-0.028	-0.025	27.090	0.189	0.189	0.000	0.000	0.000	0.000
420	B	449	HOH	0	0.002	0.000	19.767	-0.323	-0.323	0.000	0.000	0.000	0.000
421	B	450	HOH	0	-0.025	-0.036	16.505	0.109	0.109	0.000	0.000	0.000	0.000
422	B	451	HOH	0	0.007	0.003	31.182	-0.054	-0.054	0.000	0.000	0.000	0.000
423	B	452	HOH	0	-0.012	-0.014	36.367	-0.119	-0.119	0.000	0.000	0.000	0.000
424	B	453	HOH	0	0.008	0.006	12.068	-1.481	-1.481	0.000	0.000	0.000	0.000
425	B	454	HOH	0	0.027	0.017	28.771	0.043	0.043	0.000	0.000	0.000	0.000
426	B	455	HOH	0	-0.011	-0.012	19.484	0.379	0.379	0.000	0.000	0.000	0.000
427	B	456	HOH	0	-0.015	-0.010	34.359	-0.222	-0.222	0.000	0.000	0.000	0.000
428	B	457	HOH	0	-0.011	-0.007	7.845	-3.514	-3.514	0.000	0.000	0.000	0.000
429	B	458	HOH	0	0.002	-0.009	14.274	-0.600	-0.600	0.000	0.000	0.000	0.000
430	B	459	HOH	0	0.022	0.010	16.257	-1.053	-1.053	0.000	0.000	0.000	0.000
431	B	460	HOH	0	-0.024	-0.023	27.725	0.269	0.269	0.000	0.000	0.000	0.000
432	B	461	HOH	0	-0.028	-0.030	32.798	-0.124	-0.124	0.000	0.000	0.000	0.000
433	B	462	HOH	0	0.005	-0.002	30.131	0.276	0.276	0.000	0.000	0.000	0.000
434	B	463	HOH	0	-0.012	-0.034	9.914	-0.284	-0.284	0.000	0.000	0.000	0.000
435	B	464	HOH	0	0.005	0.002	17.246	0.844	0.844	0.000	0.000	0.000	0.000
436	B	465	HOH	0	-0.038	-0.030	25.018	0.174	0.174	0.000	0.000	0.000	0.000
437	B	466	HOH	0	0.002	-0.008	24.354	0.258	0.258	0.000	0.000	0.000	0.000
438	B	467	HOH	0	0.000	-0.007	20.458	0.305	0.305	0.000	0.000	0.000	0.000
439	B	468	HOH	0	-0.014	0.001	22.732	0.282	0.282	0.000	0.000	0.000	0.000
440	B	469	HOH	0	0.004	-0.006	33.858	-0.196	-0.196	0.000	0.000	0.000	0.000
441	B	470	HOH	0	-0.019	-0.010	30.462	0.044	0.044	0.000	0.000	0.000	0.000
442	B	471	HOH	0	-0.015	-0.022	15.277	-0.954	-0.954	0.000	0.000	0.000	0.000
443	B	472	HOH	0	-0.014	-0.029	24.568	-0.035	-0.035	0.000	0.000	0.000	0.000
444	B	473	HOH	0	-0.003	-0.007	30.420	-0.121	-0.121	0.000	0.000	0.000	0.000
445	B	474	HOH	0	-0.027	-0.022	26.667	0.382	0.382	0.000	0.000	0.000	0.000
446	B	475	HOH	0	-0.040	-0.034	21.334	0.074	0.074	0.000	0.000	0.000	0.000
447	B	476	HOH	0	-0.034	-0.037	33.504	0.012	0.012	0.000	0.000	0.000	0.000
448	B	477	HOH	0	-0.006	-0.026	26.282	0.102	0.102	0.000	0.000	0.000	0.000
449	B	478	HOH	0	-0.011	-0.013	17.540	-0.925	-0.925	0.000	0.000	0.000	0.000
450	B	479	HOH	0	-0.021	-0.026	24.325	0.293	0.293	0.000	0.000	0.000	0.000
451	B	480	HOH	0	-0.009	-0.007	25.911	-0.251	-0.251	0.000	0.000	0.000	0.000
452	B	481	HOH	0	-0.035	-0.025	36.782	0.091	0.091	0.000	0.000	0.000	0.000
453	B	482	HOH	0	0.003	-0.001	26.018	-0.150	-0.150	0.000	0.000	0.000	0.000
454	B	483	HOH	0	-0.014	-0.005	12.365	-0.071	-0.071	0.000	0.000	0.000	0.000
455	B	484	HOH	0	-0.025	-0.023	19.768	0.545	0.545	0.000	0.000	0.000	0.000
456	B	485	HOH	0	0.013	-0.008	29.957	0.226	0.226	0.000	0.000	0.000	0.000
457	B	486	HOH	0	0.026	0.010	32.342	-0.158	-0.158	0.000	0.000	0.000	0.000
458	B	487	HOH	0	0.017	-0.006	12.735	0.729	0.729	0.000	0.000	0.000	0.000
459	B	488	HOH	0	0.009	0.007	24.227	-0.014	-0.014	0.000	0.000	0.000	0.000
460	B	489	HOH	0	-0.037	-0.040	24.676	0.325	0.325	0.000	0.000	0.000	0.000
461	B	490	HOH	0	0.018	0.001	22.455	-0.413	-0.413	0.000	0.000	0.000	0.000
462	B	491	HOH	0	0.014	0.005	8.903	0.837	0.837	0.000	0.000	0.000	0.000
463	B	492	HOH	0	-0.011	-0.025	9.664	1.110	1.110	0.000	0.000	0.000	0.000
464	B	493	HOH	0	0.032	0.029	24.683	-0.445	-0.445	0.000	0.000	0.000	0.000
465	B	494	HOH	0	-0.042	-0.038	15.151	-0.304	-0.304	0.000	0.000	0.000	0.000
466	B	495	HOH	0	-0.001	-0.017	28.362	-0.277	-0.277	0.000	0.000	0.000	0.000
467	B	496	HOH	0	0.018	-0.006	8.444	1.460	1.460	0.000	0.000	0.000	0.000
468	B	497	HOH	0	-0.025	-0.042	18.533	0.154	0.154	0.000	0.000	0.000	0.000
469	B	498	HOH	0	0.001	-0.011	16.243	-0.872	-0.872	0.000	0.000	0.000	0.000
470	B	499	HOH	0	0.003	-0.010	27.878	0.239	0.239	0.000	0.000	0.000	0.000
471	B	500	HOH	0	0.012	0.006	13.428	-1.118	-1.118	0.000	0.000	0.000	0.000
472	B	501	HOH	0	0.046	0.029	34.406	-0.271	-0.271	0.000	0.000	0.000	0.000
473	B	502	HOH	0	-0.013	-0.010	8.850	-2.581	-2.581	0.000	0.000	0.000	0.000
474	B	503	HOH	0	0.021	0.015	11.275	1.714	1.714	0.000	0.000	0.000	0.000
475	B	504	HOH	0	-0.002	-0.002	30.113	-0.176	-0.176	0.000	0.000	0.000	0.000
476	B	505	HOH	0	0.006	0.007	8.679	-1.897	-1.897	0.000	0.000	0.000	0.000
477	B	506	HOH	0	-0.013	-0.007	20.099	-0.430	-0.430	0.000	0.000	0.000	0.000
478	B	507	HOH	0	0.003	-0.001	30.917	0.230	0.230	0.000	0.000	0.000	0.000
479	B	508	HOH	0	0.009	0.005	12.030	1.352	1.352	0.000	0.000	0.000	0.000
480	B	509	HOH	0	-0.019	-0.019	27.598	0.275	0.275	0.000	0.000	0.000	0.000
481	B	510	HOH	0	-0.043	-0.034	17.070	0.185	0.185	0.000	0.000	0.000	0.000
482	B	511	HOH	0	0.005	0.005	26.534	-0.257	-0.257	0.000	0.000	0.000	0.000
483	B	512	HOH	0	0.008	0.006	27.413	-0.239	-0.239	0.000	0.000	0.000	0.000
484	B	513	HOH	0	-0.017	-0.023	28.378	-0.270	-0.270	0.000	0.000	0.000	0.000
485	B	514	HOH	0	-0.005	-0.015	31.077	-0.278	-0.278	0.000	0.000	0.000	0.000
486	B	515	HOH	0	-0.026	-0.016	28.292	0.058	0.058	0.000	0.000	0.000	0.000
487	B	516	HOH	0	0.005	-0.003	26.388	0.167	0.167	0.000	0.000	0.000	0.000
488	B	517	HOH	0	0.004	0.001	32.942	-0.251	-0.251	0.000	0.000	0.000	0.000
489	B	518	HOH	0	-0.013	-0.015	17.844	0.793	0.793	0.000	0.000	0.000	0.000
490	B	519	HOH	0	-0.029	-0.026	17.425	0.214	0.214	0.000	0.000	0.000	0.000
491	B	520	HOH	0	-0.015	-0.018	22.083	0.469	0.469	0.000	0.000	0.000	0.000
492	B	521	HOH	0	-0.010	-0.013	30.659	-0.186	-0.186	0.000	0.000	0.000	0.000
493	B	522	HOH	0	0.042	0.030	20.312	0.407	0.407	0.000	0.000	0.000	0.000
494	B	523	HOH	0	-0.007	-0.007	31.617	0.119	0.119	0.000	0.000	0.000	0.000
495	B	524	HOH	0	-0.019	-0.021	30.788	0.148	0.148	0.000	0.000	0.000	0.000
496	B	525	HOH	0	-0.041	-0.029	28.989	0.180	0.180	0.000	0.000	0.000	0.000
497	B	526	HOH	0	-0.025	-0.013	28.475	0.297	0.297	0.000	0.000	0.000	0.000
498	B	527	HOH	0	0.014	0.010	17.875	0.673	0.673	0.000	0.000	0.000	0.000
499	B	528	HOH	0	0.005	0.005	30.678	-0.036	-0.036	0.000	0.000	0.000	0.000
500	B	529	HOH	0	-0.041	-0.026	33.742	-0.067	-0.067	0.000	0.000	0.000	0.000
501	B	530	HOH	0	0.014	0.004	29.572	0.006	0.006	0.000	0.000	0.000	0.000
502	B	531	HOH	0	-0.007	0.003	33.314	-0.012	-0.012	0.000	0.000	0.000	0.000
503	B	532	HOH	0	0.027	0.017	16.339	-0.674	-0.674	0.000	0.000	0.000	0.000
504	B	533	HOH	0	0.015	0.012	32.664	-0.269	-0.269	0.000	0.000	0.000	0.000
505	B	534	HOH	0	0.006	0.004	24.544	-0.075	-0.075	0.000	0.000	0.000	0.000
506	B	535	HOH	0	-0.014	-0.011	12.729	-1.307	-1.307	0.000	0.000	0.000	0.000
507	B	536	HOH	0	-0.014	-0.019	34.768	0.081	0.081	0.000	0.000	0.000	0.000
508	B	537	HOH	0	-0.019	-0.021	14.252	-0.996	-0.996	0.000	0.000	0.000	0.000
509	B	538	HOH	0	-0.003	-0.002	25.437	0.414	0.414	0.000	0.000	0.000	0.000
510	B	539	HOH	0	0.005	-0.007	6.272	-4.638	-4.638	0.000	0.000	0.000	0.000
511	B	540	HOH	0	-0.023	-0.017	9.345	1.265	1.265	0.000	0.000	0.000	0.000
512	B	541	HOH	0	0.028	0.023	15.179	-0.245	-0.245	0.000	0.000	0.000	0.000
513	B	542	HOH	0	0.007	0.009	13.990	-0.298	-0.298	0.000	0.000	0.000	0.000
514	B	543	HOH	0	-0.019	-0.019	16.281	0.448	0.448	0.000	0.000	0.000	0.000
515	B	544	HOH	0	0.019	0.003	25.549	0.035	0.035	0.000	0.000	0.000	0.000
516	B	545	HOH	0	-0.031	-0.024	24.402	-0.022	-0.022	0.000	0.000	0.000	0.000
517	B	546	HOH	0	-0.048	-0.042	29.033	0.182	0.182	0.000	0.000	0.000	0.000
518	B	547	HOH	0	-0.024	-0.035	24.835	-0.272	-0.272	0.000	0.000	0.000	0.000
519	B	548	HOH	0	-0.015	-0.018	21.774	-0.005	-0.005	0.000	0.000	0.000	0.000
520	B	549	HOH	0	0.045	0.023	35.306	-0.237	-0.237	0.000	0.000	0.000	0.000
521	B	550	HOH	0	-0.017	-0.019	9.980	1.830	1.830	0.000	0.000	0.000	0.000
522	B	551	HOH	0	0.034	0.023	10.024	-1.486	-1.486	0.000	0.000	0.000	0.000
523	B	552	HOH	0	-0.013	-0.017	23.629	-0.490	-0.490	0.000	0.000	0.000	0.000
524	B	553	HOH	0	0.023	0.016	7.151	0.623	0.623	0.000	0.000	0.000	0.000
525	B	554	HOH	0	-0.008	-0.007	32.395	0.237	0.237	0.000	0.000	0.000	0.000
526	B	555	HOH	0	-0.021	-0.021	21.663	0.037	0.037	0.000	0.000	0.000	0.000
527	B	556	HOH	0	-0.029	-0.025	32.922	-0.055	-0.055	0.000	0.000	0.000	0.000
528	B	557	HOH	0	-0.016	-0.016	27.947	0.050	0.050	0.000	0.000	0.000	0.000
529	B	558	HOH	0	-0.028	-0.024	19.500	0.562	0.562	0.000	0.000	0.000	0.000
530	B	559	HOH	0	0.014	0.003	20.457	0.313	0.313	0.000	0.000	0.000	0.000
531	B	560	HOH	0	0.030	0.022	25.620	-0.146	-0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:LYS )