FMO DATABASE

FMODB ID: 6329Z

Calculation Name: 6YZ5-EF-Xray184

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 6YZ5

Chain ID: EF

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: X-ray

Registration Date: 2020-12-21

Reference: C. Watanabe, T. Honma et al., SARS-CoV-2 spike protein and antibody molecule recognition by FMO-based interaction energy analysis, 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	558
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5675873.138543
FMO2-HF: Nuclear repulsion	5530597.20103
FMO2-HF: Total energy	-145275.937512
FMO2-MP2: Total energy	-145691.140631

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 S-protein and antibody binding energy (frag 192-317 : frag 1-191)

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.
-186.5587	-153.5101	126.2058	-62.5699	-96.6845	0.1233

Interactive mode: IFIE and PIEDA for fragment #1(E:334:ASN )

Summations of interaction energy for fragment #1(E:334:ASN )

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.
-4.138	-0.528	0.36	-1.34	-2.63	0.002

Interaction energy analysis for fragmet #1(E:334:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.002

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	E	361	CYS	0	-0.082	-0.016	2.692	-3.720	-1.528	0.198	-0.886	-1.504	0.000
4	E	337	PRO	0	0.057	0.038	5.625	0.812	0.812	0.000	0.000	0.000	0.000
5	E	338	PHE	0	0.021	-0.011	7.855	-0.308	-0.308	0.000	0.000	0.000	0.000
6	E	339	GLY	0	0.045	0.027	10.594	-0.146	-0.146	0.000	0.000	0.000	0.000
7	E	340	GLU	-1	-0.815	-0.891	9.437	0.928	0.928	0.000	0.000	0.000	0.000
8	E	341	VAL	0	-0.024	0.011	12.992	-0.136	-0.136	0.000	0.000	0.000	0.000
9	E	342	PHE	0	0.052	0.014	14.574	-0.056	-0.056	0.000	0.000	0.000	0.000
10	E	343	ASN	0	0.013	0.008	15.496	-0.143	-0.143	0.000	0.000	0.000	0.000
11	E	344	ALA	0	-0.024	0.005	17.542	0.020	0.020	0.000	0.000	0.000	0.000
12	E	345	THR	0	0.017	0.004	18.391	-0.040	-0.040	0.000	0.000	0.000	0.000
13	E	346	ARG	1	0.914	0.965	21.585	-0.241	-0.241	0.000	0.000	0.000	0.000
14	E	347	PHE	0	-0.001	0.005	19.912	0.011	0.011	0.000	0.000	0.000	0.000
15	E	348	ALA	0	-0.032	-0.006	23.135	-0.009	-0.009	0.000	0.000	0.000	0.000
16	E	349	SER	0	0.027	-0.003	24.863	0.005	0.005	0.000	0.000	0.000	0.000
17	E	350	VAL	0	-0.031	-0.011	27.391	-0.011	-0.011	0.000	0.000	0.000	0.000
18	E	351	TYR	0	0.010	0.012	28.542	-0.016	-0.016	0.000	0.000	0.000	0.000
19	E	352	ALA	0	-0.012	0.013	27.509	-0.018	-0.018	0.000	0.000	0.000	0.000
20	E	353	TRP	0	-0.024	0.023	22.064	0.012	0.012	0.000	0.000	0.000	0.000
21	E	354	ASN	0	0.025	0.033	19.456	-0.049	-0.049	0.000	0.000	0.000	0.000
22	E	355	ARG	1	0.897	0.924	17.898	0.204	0.204	0.000	0.000	0.000	0.000
23	E	356	LYS	1	0.873	0.948	10.571	-0.297	-0.297	0.000	0.000	0.000	0.000
24	E	357	ARG	1	0.841	0.887	12.393	0.991	0.991	0.000	0.000	0.000	0.000
25	E	358	ILE	0	-0.028	-0.012	8.416	0.024	0.024	0.000	0.000	0.000	0.000
26	E	359	SER	0	0.000	-0.016	8.405	-0.014	-0.014	0.000	0.000	0.000	0.000
27	E	360	ASN	0	0.002	-0.008	5.791	-0.526	-0.526	0.000	0.000	0.000	0.000
28	E	362	VAL	0	0.041	0.031	3.177	-0.216	1.183	0.163	-0.452	-1.110	0.002
29	E	363	ALA	0	0.026	-0.006	5.663	0.984	0.984	0.000	0.000	0.000	0.000
30	E	364	ASP	-1	-0.793	-0.872	8.928	1.153	1.153	0.000	0.000	0.000	0.000
31	E	365	TYR	0	-0.003	-0.041	10.372	0.102	0.102	0.000	0.000	0.000	0.000
32	E	366	SER	0	-0.043	-0.040	13.498	-0.020	-0.020	0.000	0.000	0.000	0.000
33	E	367	VAL	0	-0.003	0.007	11.694	-0.043	-0.043	0.000	0.000	0.000	0.000
34	E	368	LEU	0	-0.015	0.001	14.614	-0.052	-0.052	0.000	0.000	0.000	0.000
35	E	369	TYR	0	0.005	0.005	16.473	-0.026	-0.026	0.000	0.000	0.000	0.000
36	E	370	ASN	0	0.019	0.022	18.182	-0.105	-0.105	0.000	0.000	0.000	0.000
37	E	371	SER	0	-0.023	0.014	19.287	-0.008	-0.008	0.000	0.000	0.000	0.000
38	E	372	ALA	0	0.045	0.029	21.090	-0.055	-0.055	0.000	0.000	0.000	0.000
39	E	373	SER	0	0.021	0.017	21.776	-0.025	-0.025	0.000	0.000	0.000	0.000
40	E	374	PHE	0	-0.014	0.012	18.652	-0.019	-0.019	0.000	0.000	0.000	0.000
41	E	375	SER	0	0.007	0.000	24.729	-0.013	-0.013	0.000	0.000	0.000	0.000
42	E	376	THR	0	-0.064	-0.006	26.648	-0.029	-0.029	0.000	0.000	0.000	0.000
43	E	377	PHE	0	0.029	-0.004	19.000	0.018	0.018	0.000	0.000	0.000	0.000
44	E	378	LYS	1	0.908	0.988	24.898	-0.028	-0.028	0.000	0.000	0.000	0.000
45	E	432	CYS	0	-0.122	-0.045	20.087	0.025	0.025	0.000	0.000	0.000	0.000
46	E	380	TYR	0	0.062	0.025	24.560	0.009	0.009	0.000	0.000	0.000	0.000
47	E	381	GLY	0	0.078	0.033	25.085	-0.020	-0.020	0.000	0.000	0.000	0.000
48	E	382	VAL	0	0.038	0.013	20.091	-0.034	-0.034	0.000	0.000	0.000	0.000
49	E	383	SER	0	0.029	0.025	22.097	0.045	0.045	0.000	0.000	0.000	0.000
50	E	384	PRO	0	0.043	0.011	18.645	-0.033	-0.033	0.000	0.000	0.000	0.000
51	E	385	THR	0	0.021	0.008	17.425	-0.011	-0.011	0.000	0.000	0.000	0.000
52	E	386	LYS	1	0.852	0.904	18.064	0.105	0.105	0.000	0.000	0.000	0.000
53	E	387	LEU	0	0.017	0.028	15.323	-0.056	-0.056	0.000	0.000	0.000	0.000
54	E	388	ASN	0	0.009	-0.008	13.129	-0.087	-0.087	0.000	0.000	0.000	0.000
55	E	389	ASP	-1	-0.803	-0.875	12.758	-0.204	-0.204	0.000	0.000	0.000	0.000
56	E	390	LEU	0	-0.037	-0.003	14.471	-0.058	-0.058	0.000	0.000	0.000	0.000
57	E	525	CYS	0	-0.012	0.012	7.607	0.369	0.369	0.000	0.000	0.000	0.000
58	E	392	PHE	0	0.048	0.009	12.010	0.182	0.182	0.000	0.000	0.000	0.000
59	E	393	THR	0	-0.039	-0.027	11.812	-0.226	-0.226	0.000	0.000	0.000	0.000
60	E	394	ASN	0	-0.028	-0.012	12.035	-0.326	-0.326	0.000	0.000	0.000	0.000
61	E	395	VAL	0	0.008	0.019	12.137	0.090	0.090	0.000	0.000	0.000	0.000
62	E	396	TYR	0	-0.061	-0.052	13.551	-0.017	-0.017	0.000	0.000	0.000	0.000
63	E	397	ALA	0	0.041	0.021	14.760	0.043	0.043	0.000	0.000	0.000	0.000
64	E	398	ASP	-1	-0.723	-0.793	16.533	-0.104	-0.104	0.000	0.000	0.000	0.000
65	E	399	SER	0	0.009	0.005	19.171	0.013	0.013	0.000	0.000	0.000	0.000
66	E	400	PHE	0	0.005	-0.003	21.273	-0.015	-0.015	0.000	0.000	0.000	0.000
67	E	401	VAL	0	0.032	0.027	24.696	0.017	0.017	0.000	0.000	0.000	0.000
68	E	402	ILE	0	-0.025	0.008	27.625	-0.021	-0.021	0.000	0.000	0.000	0.000
69	E	403	ARG	1	0.815	0.872	30.879	-0.053	-0.053	0.000	0.000	0.000	0.000
70	E	404	GLY	0	0.057	0.028	32.837	-0.006	-0.006	0.000	0.000	0.000	0.000
71	E	405	ASP	-1	-0.825	-0.863	33.874	0.066	0.066	0.000	0.000	0.000	0.000
72	E	406	GLU	-1	-0.675	-0.765	33.584	0.051	0.051	0.000	0.000	0.000	0.000
73	E	407	VAL	0	0.009	0.012	28.973	-0.009	-0.009	0.000	0.000	0.000	0.000
74	E	408	ARG	1	0.848	0.911	30.903	-0.032	-0.032	0.000	0.000	0.000	0.000
75	E	409	GLN	0	0.027	-0.001	33.288	-0.016	-0.016	0.000	0.000	0.000	0.000
76	E	410	ILE	0	-0.051	-0.011	26.412	-0.015	-0.015	0.000	0.000	0.000	0.000
77	E	411	ALA	0	0.040	0.001	28.871	0.007	0.007	0.000	0.000	0.000	0.000
78	E	412	PRO	0	0.009	0.037	29.348	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	413	GLY	0	0.049	0.022	31.880	0.009	0.009	0.000	0.000	0.000	0.000
80	E	414	GLN	0	-0.100	-0.014	33.976	0.017	0.017	0.000	0.000	0.000	0.000
81	E	415	THR	0	0.060	0.024	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
82	E	416	GLY	0	0.034	0.035	38.150	0.008	0.008	0.000	0.000	0.000	0.000
83	E	417	LYS	1	0.906	0.951	37.491	-0.044	-0.044	0.000	0.000	0.000	0.000
84	E	418	ILE	0	-0.058	-0.009	31.492	-0.004	-0.004	0.000	0.000	0.000	0.000
85	E	419	ALA	0	0.050	0.036	32.753	-0.006	-0.006	0.000	0.000	0.000	0.000
86	E	420	ASP	-1	-0.767	-0.853	33.823	-0.029	-0.029	0.000	0.000	0.000	0.000
87	E	421	TYR	0	-0.027	-0.017	35.705	-0.007	-0.007	0.000	0.000	0.000	0.000
88	E	422	ASN	0	-0.063	-0.014	31.374	0.006	0.006	0.000	0.000	0.000	0.000
89	E	423	TYR	0	0.037	-0.017	23.110	0.000	0.000	0.000	0.000	0.000	0.000
90	E	424	LYS	1	0.844	0.949	29.293	0.059	0.059	0.000	0.000	0.000	0.000
91	E	425	LEU	0	0.013	0.028	25.367	-0.015	-0.015	0.000	0.000	0.000	0.000
92	E	426	PRO	0	0.023	0.022	27.080	0.009	0.009	0.000	0.000	0.000	0.000
93	E	427	ASP	-1	-0.756	-0.854	30.085	-0.069	-0.069	0.000	0.000	0.000	0.000
94	E	428	ASP	-1	-0.871	-0.901	29.665	-0.156	-0.156	0.000	0.000	0.000	0.000
95	E	429	PHE	0	-0.074	-0.028	22.872	-0.019	-0.019	0.000	0.000	0.000	0.000
96	E	430	THR	0	0.039	0.033	22.222	0.011	0.011	0.000	0.000	0.000	0.000
97	E	431	GLY	0	0.005	-0.003	20.998	-0.033	-0.033	0.000	0.000	0.000	0.000
98	E	433	VAL	0	0.020	0.011	21.834	-0.006	-0.006	0.000	0.000	0.000	0.000
99	E	434	ILE	0	-0.002	0.004	18.992	0.011	0.011	0.000	0.000	0.000	0.000
100	E	435	ALA	0	-0.001	-0.006	22.972	-0.005	-0.005	0.000	0.000	0.000	0.000
101	E	436	TRP	0	0.003	0.005	19.971	0.006	0.006	0.000	0.000	0.000	0.000
102	E	437	ASN	0	0.019	0.012	26.348	0.004	0.004	0.000	0.000	0.000	0.000
103	E	438	SER	0	0.022	-0.013	26.481	0.020	0.020	0.000	0.000	0.000	0.000
104	E	439	ASN	0	0.013	0.032	28.304	-0.004	-0.004	0.000	0.000	0.000	0.000
105	E	440	ASN	0	0.024	0.007	26.972	-0.019	-0.019	0.000	0.000	0.000	0.000
106	E	441	LEU	0	-0.012	0.002	24.296	0.007	0.007	0.000	0.000	0.000	0.000
107	E	442	ASP	-1	-0.757	-0.789	27.228	0.235	0.235	0.000	0.000	0.000	0.000
108	E	443	SER	0	0.017	-0.006	30.118	-0.024	-0.024	0.000	0.000	0.000	0.000
109	E	444	LYS	1	0.845	0.939	33.583	-0.129	-0.129	0.000	0.000	0.000	0.000
110	E	445	VAL	0	0.030	0.005	36.136	-0.010	-0.010	0.000	0.000	0.000	0.000
111	E	446	GLY	0	0.009	0.010	39.891	0.001	0.001	0.000	0.000	0.000	0.000
112	E	447	GLY	0	-0.015	-0.003	38.724	-0.008	-0.008	0.000	0.000	0.000	0.000
113	E	448	ASN	0	-0.029	-0.020	31.147	-0.010	-0.010	0.000	0.000	0.000	0.000
114	E	449	TYR	0	-0.035	0.003	35.628	-0.005	-0.005	0.000	0.000	0.000	0.000
115	E	450	ASN	0	-0.059	-0.032	31.449	0.003	0.003	0.000	0.000	0.000	0.000
116	E	451	TYR	0	-0.041	-0.022	26.688	-0.003	-0.003	0.000	0.000	0.000	0.000
117	E	452	LEU	0	0.006	-0.009	31.810	-0.005	-0.005	0.000	0.000	0.000	0.000
118	E	453	TYR	0	0.005	-0.029	32.275	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	454	ARG	1	0.756	0.838	33.604	0.012	0.012	0.000	0.000	0.000	0.000
120	E	455	LEU	0	-0.061	-0.031	36.326	0.001	0.001	0.000	0.000	0.000	0.000
121	E	456	PHE	0	-0.006	0.001	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
122	E	457	ARG	1	0.757	0.851	35.050	0.052	0.052	0.000	0.000	0.000	0.000
123	E	458	LYS	1	0.844	0.928	40.462	0.034	0.034	0.000	0.000	0.000	0.000
124	E	459	SER	0	-0.020	0.003	39.626	-0.004	-0.004	0.000	0.000	0.000	0.000
125	E	460	ASN	0	0.035	0.030	37.295	0.007	0.007	0.000	0.000	0.000	0.000
126	E	461	LEU	0	-0.032	0.019	31.146	-0.008	-0.008	0.000	0.000	0.000	0.000
127	E	462	LYS	1	0.978	0.995	32.297	0.142	0.142	0.000	0.000	0.000	0.000
128	E	463	PRO	0	0.039	0.008	29.204	0.006	0.006	0.000	0.000	0.000	0.000
129	E	464	PHE	0	-0.014	0.007	23.455	-0.021	-0.021	0.000	0.000	0.000	0.000
130	E	465	GLU	-1	-0.740	-0.800	26.531	-0.095	-0.095	0.000	0.000	0.000	0.000
131	E	466	ARG	1	0.849	0.911	24.767	0.042	0.042	0.000	0.000	0.000	0.000
132	E	467	ASP	-1	-0.705	-0.771	28.674	-0.047	-0.047	0.000	0.000	0.000	0.000
133	E	468	ILE	0	0.013	0.010	28.467	0.013	0.013	0.000	0.000	0.000	0.000
134	E	469	SER	0	-0.017	-0.005	31.758	0.009	0.009	0.000	0.000	0.000	0.000
135	E	470	THR	0	0.007	0.000	35.337	0.004	0.004	0.000	0.000	0.000	0.000
136	E	471	GLU	-1	-0.768	-0.809	37.934	-0.027	-0.027	0.000	0.000	0.000	0.000
137	E	472	ILE	0	-0.025	-0.009	40.941	0.003	0.003	0.000	0.000	0.000	0.000
138	E	473	TYR	0	-0.003	0.011	42.921	-0.007	-0.007	0.000	0.000	0.000	0.000
139	E	474	GLN	0	0.023	0.002	44.730	0.002	0.002	0.000	0.000	0.000	0.000
140	E	475	ALA	0	0.008	0.015	48.115	-0.003	-0.003	0.000	0.000	0.000	0.000
141	E	476	GLY	0	0.034	0.023	49.517	0.000	0.000	0.000	0.000	0.000	0.000
142	E	477	SER	0	0.022	0.000	52.108	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	478	THR	0	-0.012	0.006	54.643	-0.002	-0.002	0.000	0.000	0.000	0.000
144	E	479	PRO	0	0.016	0.005	51.175	0.001	0.001	0.000	0.000	0.000	0.000
145	E	488	CYS	0	0.015	0.038	48.125	-0.003	-0.003	0.000	0.000	0.000	0.000
146	E	481	ASN	0	-0.019	-0.013	49.055	0.003	0.003	0.000	0.000	0.000	0.000
147	E	482	GLY	0	0.023	0.018	45.943	0.001	0.001	0.000	0.000	0.000	0.000
148	E	483	VAL	0	-0.023	0.007	46.799	0.005	0.005	0.000	0.000	0.000	0.000
149	E	484	GLU	-1	-0.722	-0.803	45.295	0.019	0.019	0.000	0.000	0.000	0.000
150	E	485	GLY	0	0.020	0.014	49.182	0.001	0.001	0.000	0.000	0.000	0.000
151	E	486	PHE	0	0.045	0.024	51.615	0.000	0.000	0.000	0.000	0.000	0.000
152	E	487	ASN	0	-0.030	-0.015	51.525	-0.001	-0.001	0.000	0.000	0.000	0.000
153	E	489	TYR	0	0.060	0.045	45.687	0.004	0.004	0.000	0.000	0.000	0.000
154	E	490	PHE	0	0.005	0.010	38.423	-0.005	-0.005	0.000	0.000	0.000	0.000
155	E	491	PRO	0	0.008	0.025	38.641	0.004	0.004	0.000	0.000	0.000	0.000
156	E	492	LEU	0	-0.005	0.006	34.507	0.000	0.000	0.000	0.000	0.000	0.000
157	E	493	GLN	0	0.024	0.004	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
158	E	494	SER	0	0.007	0.000	36.371	-0.001	-0.001	0.000	0.000	0.000	0.000
159	E	495	TYR	0	-0.099	-0.062	32.629	-0.007	-0.007	0.000	0.000	0.000	0.000
160	E	496	GLY	0	0.044	0.016	36.659	0.002	0.002	0.000	0.000	0.000	0.000
161	E	497	PHE	0	-0.036	-0.004	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
162	E	498	GLN	0	0.079	0.056	36.390	0.008	0.008	0.000	0.000	0.000	0.000
163	E	499	PRO	0	0.012	0.016	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	500	THR	0	0.041	0.027	37.637	0.004	0.004	0.000	0.000	0.000	0.000
165	E	501	ASN	0	-0.062	-0.020	37.800	-0.011	-0.011	0.000	0.000	0.000	0.000
166	E	502	GLY	0	0.060	0.031	39.516	0.007	0.007	0.000	0.000	0.000	0.000
167	E	503	VAL	0	0.055	0.014	35.388	0.000	0.000	0.000	0.000	0.000	0.000
168	E	504	GLY	0	0.018	0.007	36.027	0.004	0.004	0.000	0.000	0.000	0.000
169	E	505	TYR	0	-0.042	-0.038	37.252	-0.008	-0.008	0.000	0.000	0.000	0.000
170	E	506	GLN	0	0.006	0.031	33.904	0.014	0.014	0.000	0.000	0.000	0.000
171	E	507	PRO	0	0.006	0.014	30.040	-0.009	-0.009	0.000	0.000	0.000	0.000
172	E	508	TYR	0	-0.030	-0.029	28.506	0.012	0.012	0.000	0.000	0.000	0.000
173	E	509	ARG	1	0.768	0.862	22.332	-0.335	-0.335	0.000	0.000	0.000	0.000
174	E	510	VAL	0	0.005	-0.007	24.045	0.005	0.005	0.000	0.000	0.000	0.000
175	E	511	VAL	0	-0.008	-0.019	17.280	0.003	0.003	0.000	0.000	0.000	0.000
176	E	512	VAL	0	-0.006	0.005	20.663	0.004	0.004	0.000	0.000	0.000	0.000
177	E	513	LEU	0	-0.029	0.000	15.357	-0.011	-0.011	0.000	0.000	0.000	0.000
178	E	514	SER	0	0.037	-0.006	17.981	0.011	0.011	0.000	0.000	0.000	0.000
179	E	515	PHE	0	0.005	-0.002	14.858	-0.024	-0.024	0.000	0.000	0.000	0.000
180	E	516	GLU	-1	-0.781	-0.833	16.306	-0.499	-0.499	0.000	0.000	0.000	0.000
181	E	517	LEU	0	0.027	0.024	16.183	-0.125	-0.125	0.000	0.000	0.000	0.000
182	E	518	LEU	0	-0.001	0.004	17.397	0.085	0.085	0.000	0.000	0.000	0.000
183	E	519	HIS	0	0.093	0.064	18.730	-0.068	-0.068	0.000	0.000	0.000	0.000
184	E	520	ALA	0	0.024	0.014	16.014	0.020	0.020	0.000	0.000	0.000	0.000
185	E	521	PRO	0	0.027	0.026	12.078	0.014	0.014	0.000	0.000	0.000	0.000
186	E	522	ALA	0	0.045	0.035	12.355	0.004	0.004	0.000	0.000	0.000	0.000
187	E	523	THR	0	-0.044	-0.012	7.865	-0.205	-0.205	0.000	0.000	0.000	0.000
188	E	524	VAL	0	0.013	0.024	6.891	-0.879	-0.879	0.000	0.000	0.000	0.000
189	E	526	GLY	0	0.066	0.040	8.277	0.078	0.078	0.000	0.000	0.000	0.000
190	E	527	PRO	0	-0.022	-0.016	7.923	-0.257	-0.257	0.000	0.000	0.000	0.000
191	E	528	LYS	1	0.817	0.924	8.791	-0.242	-0.242	0.000	0.000	0.000	0.000
192	F	1	GLN	0	0.014	-0.012	38.586	0.004	0.004	0.000	0.000	0.000	0.000
193	F	2	VAL	0	-0.070	-0.025	38.510	-0.002	-0.002	0.000	0.000	0.000	0.000
194	F	3	GLN	0	0.036	0.037	40.642	-0.005	-0.005	0.000	0.000	0.000	0.000
195	F	4	LEU	0	-0.016	0.004	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
196	F	5	VAL	0	0.032	0.027	46.615	0.001	0.001	0.000	0.000	0.000	0.000
197	F	6	GLU	-1	-0.756	-0.828	49.446	0.060	0.060	0.000	0.000	0.000	0.000
198	F	7	SER	0	-0.026	-0.016	52.437	0.000	0.000	0.000	0.000	0.000	0.000
199	F	8	GLY	0	0.030	0.008	54.824	-0.001	-0.001	0.000	0.000	0.000	0.000
200	F	9	GLY	0	0.040	0.040	57.768	-0.003	-0.003	0.000	0.000	0.000	0.000
201	F	10	GLY	0	0.029	0.001	60.385	0.000	0.000	0.000	0.000	0.000	0.000
202	F	11	LEU	0	-0.014	0.002	64.042	0.000	0.000	0.000	0.000	0.000	0.000
203	F	12	MET	0	-0.036	0.006	65.093	0.000	0.000	0.000	0.000	0.000	0.000
204	F	13	GLN	0	0.030	0.034	68.313	0.000	0.000	0.000	0.000	0.000	0.000
205	F	14	ALA	0	0.051	0.014	70.078	0.000	0.000	0.000	0.000	0.000	0.000
206	F	15	GLY	0	-0.025	-0.010	70.180	-0.001	-0.001	0.000	0.000	0.000	0.000
207	F	16	GLY	0	0.016	0.027	68.117	-0.001	-0.001	0.000	0.000	0.000	0.000
208	F	17	SER	0	-0.068	-0.068	62.421	0.001	0.001	0.000	0.000	0.000	0.000
209	F	18	LEU	0	0.005	0.005	60.399	0.000	0.000	0.000	0.000	0.000	0.000
210	F	19	ARG	1	0.856	0.941	51.843	-0.026	-0.026	0.000	0.000	0.000	0.000
211	F	20	LEU	0	0.012	0.025	55.539	0.002	0.002	0.000	0.000	0.000	0.000
212	F	21	SER	0	0.003	-0.003	50.835	-0.003	-0.003	0.000	0.000	0.000	0.000
213	F	96	CYS	0	-0.070	-0.020	48.450	0.002	0.002	0.000	0.000	0.000	0.000
214	F	23	ALA	0	0.012	0.023	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
215	F	24	VAL	0	-0.008	-0.009	40.948	0.003	0.003	0.000	0.000	0.000	0.000
216	F	25	SER	0	0.003	-0.003	40.264	0.001	0.001	0.000	0.000	0.000	0.000
217	F	26	GLY	0	0.046	0.014	37.254	0.001	0.001	0.000	0.000	0.000	0.000
218	F	27	ARG	1	0.793	0.888	33.158	-0.139	-0.139	0.000	0.000	0.000	0.000
219	F	28	THR	0	0.038	0.021	34.559	-0.004	-0.004	0.000	0.000	0.000	0.000
220	F	29	PHE	0	-0.009	-0.029	30.818	-0.006	-0.006	0.000	0.000	0.000	0.000
221	F	30	SER	0	-0.033	-0.015	33.587	-0.008	-0.008	0.000	0.000	0.000	0.000
222	F	31	THR	0	-0.003	0.003	35.090	0.001	0.001	0.000	0.000	0.000	0.000
223	F	32	ALA	0	-0.050	0.001	38.504	-0.005	-0.005	0.000	0.000	0.000	0.000
224	F	33	ALA	0	0.014	0.004	40.338	-0.008	-0.008	0.000	0.000	0.000	0.000
225	F	34	MET	0	-0.036	0.001	43.927	0.008	0.008	0.000	0.000	0.000	0.000
226	F	35	GLY	0	0.033	0.016	46.433	-0.005	-0.005	0.000	0.000	0.000	0.000
227	F	36	TRP	0	-0.036	-0.026	50.076	0.004	0.004	0.000	0.000	0.000	0.000
228	F	37	PHE	0	0.011	-0.004	51.154	-0.002	-0.002	0.000	0.000	0.000	0.000
229	F	38	ARG	1	0.754	0.868	55.872	-0.032	-0.032	0.000	0.000	0.000	0.000
230	F	39	GLN	0	0.010	0.000	59.269	0.002	0.002	0.000	0.000	0.000	0.000
231	F	40	ALA	0	0.041	0.043	61.691	0.001	0.001	0.000	0.000	0.000	0.000
232	F	41	PRO	0	0.025	-0.004	65.367	0.001	0.001	0.000	0.000	0.000	0.000
233	F	42	GLY	0	0.004	0.008	66.909	-0.002	-0.002	0.000	0.000	0.000	0.000
234	F	43	LYS	1	0.927	0.982	65.870	-0.034	-0.034	0.000	0.000	0.000	0.000
235	F	44	GLU	-1	-0.826	-0.878	61.984	0.049	0.049	0.000	0.000	0.000	0.000
236	F	45	ARG	1	0.887	0.945	53.480	-0.061	-0.061	0.000	0.000	0.000	0.000
237	F	46	GLU	-1	-0.854	-0.903	59.206	0.034	0.034	0.000	0.000	0.000	0.000
238	F	47	PHE	0	-0.022	-0.018	52.176	0.001	0.001	0.000	0.000	0.000	0.000
239	F	48	VAL	0	-0.005	0.010	55.861	-0.003	-0.003	0.000	0.000	0.000	0.000
240	F	49	ALA	0	0.016	-0.010	53.989	-0.003	-0.003	0.000	0.000	0.000	0.000
241	F	50	ALA	0	0.005	0.012	49.030	0.004	0.004	0.000	0.000	0.000	0.000
242	F	51	ILE	0	-0.053	-0.013	46.506	-0.004	-0.004	0.000	0.000	0.000	0.000
243	F	52	ARG	1	0.797	0.862	41.735	-0.026	-0.026	0.000	0.000	0.000	0.000
244	F	53	TRP	0	-0.001	-0.004	38.511	-0.005	-0.005	0.000	0.000	0.000	0.000
245	F	54	SER	0	-0.003	-0.011	37.624	-0.005	-0.005	0.000	0.000	0.000	0.000
246	F	55	GLY	0	0.036	0.021	40.109	0.000	0.000	0.000	0.000	0.000	0.000
247	F	56	GLY	0	0.028	0.027	42.713	-0.004	-0.004	0.000	0.000	0.000	0.000
248	F	57	SER	0	0.013	0.010	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
249	F	58	ALA	0	-0.016	-0.006	48.083	0.005	0.005	0.000	0.000	0.000	0.000
250	F	59	TYR	0	0.012	0.009	50.912	-0.004	-0.004	0.000	0.000	0.000	0.000
251	F	60	TYR	0	0.025	-0.002	53.112	0.004	0.004	0.000	0.000	0.000	0.000
252	F	61	ALA	0	0.064	0.036	56.512	-0.001	-0.001	0.000	0.000	0.000	0.000
253	F	62	ASP	-1	-0.746	-0.846	59.141	0.020	0.020	0.000	0.000	0.000	0.000
254	F	63	SER	0	0.010	0.021	62.407	-0.002	-0.002	0.000	0.000	0.000	0.000
255	F	64	VAL	0	0.024	0.018	59.074	0.000	0.000	0.000	0.000	0.000	0.000
256	F	65	LYS	1	0.823	0.917	58.745	-0.019	-0.019	0.000	0.000	0.000	0.000
257	F	66	GLY	0	-0.008	0.008	61.146	-0.001	-0.001	0.000	0.000	0.000	0.000
258	F	67	ARG	1	0.701	0.830	62.267	-0.023	-0.023	0.000	0.000	0.000	0.000
259	F	68	PHE	0	0.049	0.009	58.474	0.000	0.000	0.000	0.000	0.000	0.000
260	F	69	THR	0	-0.016	0.000	54.415	-0.002	-0.002	0.000	0.000	0.000	0.000
261	F	70	ILE	0	-0.005	0.033	50.317	0.002	0.002	0.000	0.000	0.000	0.000
262	F	71	SER	0	-0.011	-0.018	49.907	-0.003	-0.003	0.000	0.000	0.000	0.000
263	F	72	ARG	1	0.861	0.916	42.872	-0.022	-0.022	0.000	0.000	0.000	0.000
264	F	73	ASP	-1	-0.782	-0.852	43.691	0.027	0.027	0.000	0.000	0.000	0.000
265	F	74	LYS	1	0.911	0.940	37.471	-0.030	-0.030	0.000	0.000	0.000	0.000
266	F	75	ALA	0	0.015	0.014	39.166	0.006	0.006	0.000	0.000	0.000	0.000
267	F	76	LYS	1	0.893	0.967	40.134	-0.030	-0.030	0.000	0.000	0.000	0.000
268	F	77	ASN	0	0.000	0.009	37.816	0.005	0.005	0.000	0.000	0.000	0.000
269	F	78	THR	0	-0.005	0.003	41.976	0.004	0.004	0.000	0.000	0.000	0.000
270	F	79	VAL	0	-0.005	0.004	45.773	-0.004	-0.004	0.000	0.000	0.000	0.000
271	F	80	TYR	0	-0.013	-0.038	48.146	0.001	0.001	0.000	0.000	0.000	0.000
272	F	81	LEU	0	0.021	0.022	51.802	-0.001	-0.001	0.000	0.000	0.000	0.000
273	F	82	GLN	0	0.005	0.006	55.035	0.001	0.001	0.000	0.000	0.000	0.000
274	F	83	MET	0	-0.016	-0.003	57.783	-0.001	-0.001	0.000	0.000	0.000	0.000
275	F	84	ASN	0	0.065	0.036	60.738	0.000	0.000	0.000	0.000	0.000	0.000
276	F	85	SER	0	0.013	0.003	63.722	0.000	0.000	0.000	0.000	0.000	0.000
277	F	86	LEU	0	-0.026	0.004	63.710	0.000	0.000	0.000	0.000	0.000	0.000
278	F	87	LYS	1	0.986	0.990	67.281	-0.021	-0.021	0.000	0.000	0.000	0.000
279	F	88	TYR	0	0.029	0.027	68.809	0.002	0.002	0.000	0.000	0.000	0.000
280	F	89	GLU	-1	-0.814	-0.917	68.952	0.025	0.025	0.000	0.000	0.000	0.000
281	F	90	ASP	-1	-0.791	-0.835	64.505	0.027	0.027	0.000	0.000	0.000	0.000
282	F	91	THR	0	0.008	0.020	64.547	0.002	0.002	0.000	0.000	0.000	0.000
283	F	92	ALA	0	-0.030	-0.009	62.458	0.000	0.000	0.000	0.000	0.000	0.000
284	F	93	VAL	0	-0.023	0.010	58.346	0.000	0.000	0.000	0.000	0.000	0.000
285	F	94	TYR	0	-0.027	-0.044	56.973	-0.001	-0.001	0.000	0.000	0.000	0.000
286	F	95	TYR	0	0.025	0.014	53.554	0.001	0.001	0.000	0.000	0.000	0.000
287	F	97	ALA	0	0.026	0.008	48.377	0.004	0.004	0.000	0.000	0.000	0.000
288	F	98	ARG	1	0.824	0.884	37.431	-0.101	-0.101	0.000	0.000	0.000	0.000
289	F	99	THR	0	0.002	-0.012	42.907	0.004	0.004	0.000	0.000	0.000	0.000
290	F	100	GLU	-1	-0.712	-0.813	36.737	0.121	0.121	0.000	0.000	0.000	0.000
291	F	101	ASN	0	0.030	0.027	38.319	0.000	0.000	0.000	0.000	0.000	0.000
292	F	102	VAL	0	0.023	0.017	37.144	-0.007	-0.007	0.000	0.000	0.000	0.000
293	F	103	ARG	1	0.823	0.915	40.146	-0.050	-0.050	0.000	0.000	0.000	0.000
294	F	104	SER	0	0.019	-0.002	42.670	-0.004	-0.004	0.000	0.000	0.000	0.000
295	F	105	LEU	0	0.012	0.021	43.787	-0.005	-0.005	0.000	0.000	0.000	0.000
296	F	106	LEU	0	-0.005	-0.003	46.846	0.004	0.004	0.000	0.000	0.000	0.000
297	F	107	SER	0	0.079	0.032	48.387	0.004	0.004	0.000	0.000	0.000	0.000
298	F	108	ASP	-1	-0.709	-0.786	47.281	0.042	0.042	0.000	0.000	0.000	0.000
299	F	109	TYR	0	-0.048	-0.043	42.732	0.002	0.002	0.000	0.000	0.000	0.000
300	F	110	ALA	0	0.023	0.026	49.363	0.002	0.002	0.000	0.000	0.000	0.000
301	F	111	THR	0	-0.051	-0.037	52.016	0.001	0.001	0.000	0.000	0.000	0.000
302	F	112	TRP	0	-0.026	0.002	44.718	0.005	0.005	0.000	0.000	0.000	0.000
303	F	113	PRO	0	0.031	0.033	46.834	-0.001	-0.001	0.000	0.000	0.000	0.000
304	F	114	TYR	0	-0.018	-0.011	46.229	0.002	0.002	0.000	0.000	0.000	0.000
305	F	115	ASP	-1	-0.742	-0.819	42.157	0.096	0.096	0.000	0.000	0.000	0.000
306	F	116	TYR	0	-0.049	-0.033	39.142	0.007	0.007	0.000	0.000	0.000	0.000
307	F	117	TRP	0	-0.011	-0.012	45.539	-0.007	-0.007	0.000	0.000	0.000	0.000
308	F	118	GLY	0	0.077	0.053	48.799	0.005	0.005	0.000	0.000	0.000	0.000
309	F	119	GLN	0	-0.020	0.016	50.463	0.000	0.000	0.000	0.000	0.000	0.000
310	F	120	GLY	0	0.007	0.001	53.571	-0.002	-0.002	0.000	0.000	0.000	0.000
311	F	121	THR	0	-0.082	-0.052	55.837	0.000	0.000	0.000	0.000	0.000	0.000
312	F	122	GLN	0	0.058	0.040	58.014	0.001	0.001	0.000	0.000	0.000	0.000
313	F	123	VAL	0	-0.007	-0.007	60.826	-0.001	-0.001	0.000	0.000	0.000	0.000
314	F	124	THR	0	-0.002	-0.006	63.515	0.001	0.001	0.000	0.000	0.000	0.000
315	F	125	VAL	0	0.013	0.022	66.947	-0.001	-0.001	0.000	0.000	0.000	0.000
316	F	126	SER	0	0.031	0.010	69.403	0.000	0.000	0.000	0.000	0.000	0.000
317	F	127	SER	0	-0.051	-0.035	73.090	-0.001	-0.001	0.000	0.000	0.000	0.000
318	E	701	HOH	0	-0.008	-0.004	33.849	-0.004	-0.004	0.000	0.000	0.000	0.000
319	E	702	HOH	0	-0.007	-0.014	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
320	E	703	HOH	0	-0.042	-0.044	30.904	0.006	0.006	0.000	0.000	0.000	0.000
321	E	704	HOH	0	0.009	-0.005	15.483	-0.041	-0.041	0.000	0.000	0.000	0.000
322	E	705	HOH	0	-0.027	-0.017	18.164	-0.019	-0.019	0.000	0.000	0.000	0.000
323	E	706	HOH	0	-0.034	-0.051	46.651	-0.001	-0.001	0.000	0.000	0.000	0.000
324	E	707	HOH	0	-0.056	-0.046	32.823	0.002	0.002	0.000	0.000	0.000	0.000
325	E	708	HOH	0	-0.007	-0.021	45.124	0.000	0.000	0.000	0.000	0.000	0.000
326	E	709	HOH	0	0.014	0.011	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
327	E	710	HOH	0	-0.045	-0.035	20.440	0.024	0.024	0.000	0.000	0.000	0.000
328	E	711	HOH	0	-0.017	-0.022	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
329	E	712	HOH	0	-0.035	-0.038	12.693	-0.044	-0.044	0.000	0.000	0.000	0.000
330	E	713	HOH	0	0.024	-0.001	42.500	0.004	0.004	0.000	0.000	0.000	0.000
331	E	714	HOH	0	0.015	-0.002	52.747	0.001	0.001	0.000	0.000	0.000	0.000
332	E	715	HOH	0	-0.042	-0.034	19.998	-0.005	-0.005	0.000	0.000	0.000	0.000
333	E	716	HOH	0	-0.014	-0.024	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
334	E	717	HOH	0	-0.007	-0.008	41.173	0.000	0.000	0.000	0.000	0.000	0.000
335	E	718	HOH	0	-0.026	-0.025	39.387	0.003	0.003	0.000	0.000	0.000	0.000
336	E	719	HOH	0	-0.021	-0.016	33.122	0.005	0.005	0.000	0.000	0.000	0.000
337	E	720	HOH	0	-0.008	0.000	39.840	0.003	0.003	0.000	0.000	0.000	0.000
338	E	721	HOH	0	-0.008	-0.018	38.627	0.001	0.001	0.000	0.000	0.000	0.000
339	E	722	HOH	0	-0.016	-0.023	37.759	0.003	0.003	0.000	0.000	0.000	0.000
340	E	723	HOH	0	-0.019	-0.020	30.001	-0.005	-0.005	0.000	0.000	0.000	0.000
341	E	724	HOH	0	0.006	-0.010	37.119	0.002	0.002	0.000	0.000	0.000	0.000
342	E	725	HOH	0	-0.023	-0.033	35.397	-0.004	-0.004	0.000	0.000	0.000	0.000
343	E	726	HOH	0	-0.035	-0.052	32.377	0.006	0.006	0.000	0.000	0.000	0.000
344	E	727	HOH	0	-0.024	-0.021	17.842	0.028	0.028	0.000	0.000	0.000	0.000
345	E	728	HOH	0	-0.001	-0.004	30.241	-0.005	-0.005	0.000	0.000	0.000	0.000
346	E	729	HOH	0	-0.024	-0.015	26.987	0.005	0.005	0.000	0.000	0.000	0.000
347	E	730	HOH	0	-0.049	-0.041	17.680	0.004	0.004	0.000	0.000	0.000	0.000
348	E	731	HOH	0	-0.036	-0.030	22.425	0.008	0.008	0.000	0.000	0.000	0.000
349	E	732	HOH	0	-0.009	-0.006	29.909	-0.005	-0.005	0.000	0.000	0.000	0.000
350	E	733	HOH	0	-0.018	-0.010	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
351	E	734	HOH	0	-0.005	-0.015	27.912	-0.005	-0.005	0.000	0.000	0.000	0.000
352	E	735	HOH	0	0.006	-0.004	37.353	-0.004	-0.004	0.000	0.000	0.000	0.000
353	E	736	HOH	0	-0.019	-0.019	35.322	0.001	0.001	0.000	0.000	0.000	0.000
354	E	737	HOH	0	-0.004	-0.006	29.191	0.002	0.002	0.000	0.000	0.000	0.000
355	E	738	HOH	0	0.021	0.017	13.500	-0.045	-0.045	0.000	0.000	0.000	0.000
356	E	739	HOH	0	-0.023	-0.011	26.934	0.014	0.014	0.000	0.000	0.000	0.000
357	E	740	HOH	0	-0.013	-0.018	38.835	0.002	0.002	0.000	0.000	0.000	0.000
358	E	741	HOH	0	-0.031	-0.028	33.295	0.000	0.000	0.000	0.000	0.000	0.000
359	E	742	HOH	0	-0.009	-0.005	12.766	-0.007	-0.007	0.000	0.000	0.000	0.000
360	E	743	HOH	0	-0.015	-0.020	32.429	-0.003	-0.003	0.000	0.000	0.000	0.000
361	E	744	HOH	0	0.012	0.009	39.812	-0.003	-0.003	0.000	0.000	0.000	0.000
362	E	745	HOH	0	-0.037	-0.033	35.121	0.002	0.002	0.000	0.000	0.000	0.000
363	E	746	HOH	0	-0.024	-0.030	32.070	0.003	0.003	0.000	0.000	0.000	0.000
364	E	747	HOH	0	0.019	0.012	14.991	0.003	0.003	0.000	0.000	0.000	0.000
365	E	748	HOH	0	-0.021	-0.028	34.920	-0.003	-0.003	0.000	0.000	0.000	0.000
366	E	749	HOH	0	-0.032	-0.014	29.157	0.007	0.007	0.000	0.000	0.000	0.000
367	E	750	HOH	0	0.002	-0.004	33.686	0.005	0.005	0.000	0.000	0.000	0.000
368	E	751	HOH	0	-0.009	-0.010	51.570	0.001	0.001	0.000	0.000	0.000	0.000
369	E	752	HOH	0	-0.012	-0.008	17.231	-0.017	-0.017	0.000	0.000	0.000	0.000
370	E	753	HOH	0	-0.004	0.004	41.462	0.001	0.001	0.000	0.000	0.000	0.000
371	E	754	HOH	0	-0.021	-0.011	33.972	0.000	0.000	0.000	0.000	0.000	0.000
372	E	755	HOH	0	-0.048	-0.036	23.205	-0.005	-0.005	0.000	0.000	0.000	0.000
373	E	756	HOH	0	0.004	-0.004	40.413	-0.002	-0.002	0.000	0.000	0.000	0.000
374	E	757	HOH	0	-0.018	-0.021	34.652	0.001	0.001	0.000	0.000	0.000	0.000
375	E	758	HOH	0	-0.030	-0.027	20.409	0.012	0.012	0.000	0.000	0.000	0.000
376	E	759	HOH	0	-0.014	-0.017	40.400	0.003	0.003	0.000	0.000	0.000	0.000
377	E	760	HOH	0	0.007	0.000	18.270	-0.022	-0.022	0.000	0.000	0.000	0.000
378	E	761	HOH	0	0.017	0.002	39.442	0.002	0.002	0.000	0.000	0.000	0.000
379	E	762	HOH	0	-0.041	-0.035	25.319	0.000	0.000	0.000	0.000	0.000	0.000
380	E	763	HOH	0	0.008	-0.006	30.216	0.002	0.002	0.000	0.000	0.000	0.000
381	E	764	HOH	0	-0.025	-0.019	19.738	-0.019	-0.019	0.000	0.000	0.000	0.000
382	E	765	HOH	0	-0.043	-0.030	20.795	-0.006	-0.006	0.000	0.000	0.000	0.000
383	E	766	HOH	0	0.015	0.008	38.801	0.000	0.000	0.000	0.000	0.000	0.000
384	E	767	HOH	0	-0.005	-0.007	23.739	0.003	0.003	0.000	0.000	0.000	0.000
385	E	768	HOH	0	-0.051	-0.041	24.523	0.016	0.016	0.000	0.000	0.000	0.000
386	E	769	HOH	0	-0.019	-0.020	14.966	-0.017	-0.017	0.000	0.000	0.000	0.000
387	E	770	HOH	0	0.032	0.007	43.154	0.002	0.002	0.000	0.000	0.000	0.000
388	E	771	HOH	0	-0.014	-0.012	20.533	-0.026	-0.026	0.000	0.000	0.000	0.000
389	E	772	HOH	0	-0.005	-0.008	46.924	-0.001	-0.001	0.000	0.000	0.000	0.000
390	E	773	HOH	0	-0.003	-0.006	47.562	0.001	0.001	0.000	0.000	0.000	0.000
391	E	774	HOH	0	-0.023	-0.016	37.966	0.000	0.000	0.000	0.000	0.000	0.000
392	E	775	HOH	0	-0.016	-0.030	34.136	0.003	0.003	0.000	0.000	0.000	0.000
393	E	776	HOH	0	-0.010	-0.006	11.521	0.078	0.078	0.000	0.000	0.000	0.000
394	E	777	HOH	0	0.009	0.002	19.338	-0.022	-0.022	0.000	0.000	0.000	0.000
395	E	778	HOH	0	0.007	-0.002	22.339	0.001	0.001	0.000	0.000	0.000	0.000
396	E	779	HOH	0	0.001	-0.010	28.361	-0.006	-0.006	0.000	0.000	0.000	0.000
397	E	780	HOH	0	0.003	0.002	29.826	-0.004	-0.004	0.000	0.000	0.000	0.000
398	E	781	HOH	0	0.001	-0.006	48.167	0.001	0.001	0.000	0.000	0.000	0.000
399	E	782	HOH	0	-0.016	-0.016	44.613	0.001	0.001	0.000	0.000	0.000	0.000
400	E	783	HOH	0	-0.009	-0.012	40.414	0.003	0.003	0.000	0.000	0.000	0.000
401	E	784	HOH	0	-0.003	-0.007	24.275	0.014	0.014	0.000	0.000	0.000	0.000
402	E	785	HOH	0	0.030	0.028	59.244	0.000	0.000	0.000	0.000	0.000	0.000
403	E	786	HOH	0	-0.034	-0.035	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
404	E	787	HOH	0	0.034	0.020	36.017	-0.005	-0.005	0.000	0.000	0.000	0.000
405	E	788	HOH	0	-0.029	-0.025	30.945	-0.006	-0.006	0.000	0.000	0.000	0.000
406	E	789	HOH	0	-0.019	-0.021	51.587	0.000	0.000	0.000	0.000	0.000	0.000
407	E	790	HOH	0	0.008	0.007	15.975	0.001	0.001	0.000	0.000	0.000	0.000
408	E	791	HOH	0	-0.001	-0.009	27.369	0.001	0.001	0.000	0.000	0.000	0.000
409	E	792	HOH	0	-0.013	-0.017	12.024	0.002	0.002	0.000	0.000	0.000	0.000
410	E	793	HOH	0	-0.018	-0.021	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
411	E	794	HOH	0	-0.023	-0.018	23.873	-0.011	-0.011	0.000	0.000	0.000	0.000
412	E	795	HOH	0	-0.012	-0.014	22.366	-0.018	-0.018	0.000	0.000	0.000	0.000
413	E	796	HOH	0	-0.010	-0.012	26.351	-0.012	-0.012	0.000	0.000	0.000	0.000
414	E	797	HOH	0	-0.015	-0.017	46.050	0.001	0.001	0.000	0.000	0.000	0.000
415	E	798	HOH	0	-0.007	-0.003	51.654	0.000	0.000	0.000	0.000	0.000	0.000
416	E	799	HOH	0	-0.032	-0.034	35.485	0.003	0.003	0.000	0.000	0.000	0.000
417	E	800	HOH	0	-0.010	-0.006	49.041	0.001	0.001	0.000	0.000	0.000	0.000
418	E	801	HOH	0	-0.047	-0.043	33.548	0.005	0.005	0.000	0.000	0.000	0.000
419	E	802	HOH	0	0.036	0.025	18.359	-0.025	-0.025	0.000	0.000	0.000	0.000
420	E	803	HOH	0	0.011	0.012	27.415	0.005	0.005	0.000	0.000	0.000	0.000
421	E	804	HOH	0	-0.003	-0.001	36.008	-0.005	-0.005	0.000	0.000	0.000	0.000
422	E	805	HOH	0	0.011	-0.002	44.380	0.001	0.001	0.000	0.000	0.000	0.000
423	E	806	HOH	0	0.005	-0.007	32.822	0.001	0.001	0.000	0.000	0.000	0.000
424	E	807	HOH	0	-0.009	-0.009	17.965	-0.036	-0.036	0.000	0.000	0.000	0.000
425	E	808	HOH	0	-0.012	-0.002	45.432	0.001	0.001	0.000	0.000	0.000	0.000
426	E	809	HOH	0	0.053	0.032	41.138	-0.001	-0.001	0.000	0.000	0.000	0.000
427	E	810	HOH	0	-0.009	-0.017	19.640	-0.022	-0.022	0.000	0.000	0.000	0.000
428	E	811	HOH	0	-0.029	-0.030	16.381	0.044	0.044	0.000	0.000	0.000	0.000
429	E	812	HOH	0	-0.004	-0.024	41.385	0.004	0.004	0.000	0.000	0.000	0.000
430	E	813	HOH	0	0.006	0.001	41.082	0.001	0.001	0.000	0.000	0.000	0.000
431	E	814	HOH	0	0.015	0.001	38.258	0.001	0.001	0.000	0.000	0.000	0.000
432	E	815	HOH	0	0.014	-0.002	20.580	-0.012	-0.012	0.000	0.000	0.000	0.000
433	E	816	HOH	0	0.040	0.012	28.626	-0.002	-0.002	0.000	0.000	0.000	0.000
434	E	817	HOH	0	-0.004	-0.002	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
435	E	818	HOH	0	0.012	0.004	33.803	0.002	0.002	0.000	0.000	0.000	0.000
436	E	819	HOH	0	-0.001	-0.010	41.069	0.002	0.002	0.000	0.000	0.000	0.000
437	E	820	HOH	0	-0.015	-0.024	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
438	E	821	HOH	0	-0.003	-0.006	26.076	0.004	0.004	0.000	0.000	0.000	0.000
439	E	822	HOH	0	0.017	0.003	36.325	0.003	0.003	0.000	0.000	0.000	0.000
440	E	823	HOH	0	0.007	-0.003	43.582	0.002	0.002	0.000	0.000	0.000	0.000
441	E	824	HOH	0	0.048	0.033	16.131	-0.010	-0.010	0.000	0.000	0.000	0.000
442	E	825	HOH	0	0.020	0.005	21.097	-0.014	-0.014	0.000	0.000	0.000	0.000
443	E	826	HOH	0	-0.019	-0.014	53.826	0.001	0.001	0.000	0.000	0.000	0.000
444	E	827	HOH	0	-0.037	-0.035	9.189	-0.095	-0.095	0.000	0.000	0.000	0.000
445	E	828	HOH	0	-0.054	-0.039	49.477	-0.001	-0.001	0.000	0.000	0.000	0.000
446	E	829	HOH	0	-0.054	-0.042	30.804	-0.005	-0.005	0.000	0.000	0.000	0.000
447	E	830	HOH	0	0.006	0.005	42.614	0.001	0.001	0.000	0.000	0.000	0.000
448	E	831	HOH	0	0.006	-0.005	6.738	0.028	0.028	0.000	0.000	0.000	0.000
449	E	832	HOH	0	0.041	0.028	13.194	0.010	0.010	0.000	0.000	0.000	0.000
450	E	833	HOH	0	-0.007	-0.005	8.300	-0.224	-0.224	0.000	0.000	0.000	0.000
451	E	834	HOH	0	0.001	-0.006	44.685	-0.001	-0.001	0.000	0.000	0.000	0.000
452	E	835	HOH	0	-0.016	-0.015	46.484	0.000	0.000	0.000	0.000	0.000	0.000
453	E	836	HOH	0	-0.022	-0.033	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
454	E	837	HOH	0	-0.002	-0.008	28.930	-0.005	-0.005	0.000	0.000	0.000	0.000
455	E	838	HOH	0	0.014	0.005	7.932	-0.177	-0.177	0.000	0.000	0.000	0.000
456	E	839	HOH	0	0.025	0.017	42.415	0.002	0.002	0.000	0.000	0.000	0.000
457	E	840	HOH	0	0.017	0.004	17.311	-0.029	-0.029	0.000	0.000	0.000	0.000
458	E	841	HOH	0	0.003	-0.002	26.553	0.003	0.003	0.000	0.000	0.000	0.000
459	E	842	HOH	0	0.028	0.017	12.417	0.019	0.019	0.000	0.000	0.000	0.000
460	E	843	HOH	0	-0.012	-0.008	4.463	0.494	0.513	-0.001	-0.002	-0.016	0.000
461	E	844	HOH	0	-0.033	-0.038	33.493	0.003	0.003	0.000	0.000	0.000	0.000
462	E	845	HOH	0	-0.012	-0.016	32.162	0.000	0.000	0.000	0.000	0.000	0.000
463	E	846	HOH	0	-0.004	-0.011	13.978	0.019	0.019	0.000	0.000	0.000	0.000
464	E	847	HOH	0	-0.034	-0.020	15.476	0.057	0.057	0.000	0.000	0.000	0.000
465	E	848	HOH	0	0.014	0.005	33.525	0.004	0.004	0.000	0.000	0.000	0.000
466	E	849	HOH	0	0.020	0.016	15.373	-0.038	-0.038	0.000	0.000	0.000	0.000
467	E	850	HOH	0	-0.020	-0.009	38.750	-0.003	-0.003	0.000	0.000	0.000	0.000
468	E	851	HOH	0	-0.001	-0.005	23.518	0.004	0.004	0.000	0.000	0.000	0.000
469	E	852	HOH	0	-0.033	-0.022	21.460	-0.016	-0.016	0.000	0.000	0.000	0.000
470	E	853	HOH	0	-0.010	-0.005	22.336	0.020	0.020	0.000	0.000	0.000	0.000
471	E	854	HOH	0	0.060	0.048	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
472	E	855	HOH	0	0.054	0.036	25.118	0.004	0.004	0.000	0.000	0.000	0.000
473	E	856	HOH	0	0.003	0.006	20.475	-0.018	-0.018	0.000	0.000	0.000	0.000
474	E	857	HOH	0	-0.011	-0.013	45.285	0.000	0.000	0.000	0.000	0.000	0.000
475	E	858	HOH	0	-0.034	-0.035	29.889	-0.007	-0.007	0.000	0.000	0.000	0.000
476	E	859	HOH	0	-0.008	-0.017	31.139	0.002	0.002	0.000	0.000	0.000	0.000
477	E	860	HOH	0	-0.032	-0.030	30.918	0.006	0.006	0.000	0.000	0.000	0.000
478	E	861	HOH	0	0.013	0.005	34.376	0.003	0.003	0.000	0.000	0.000	0.000
479	E	862	HOH	0	-0.042	-0.037	26.727	0.008	0.008	0.000	0.000	0.000	0.000
480	F	301	HOH	0	-0.003	0.009	39.292	0.002	0.002	0.000	0.000	0.000	0.000
481	F	302	HOH	0	-0.028	-0.043	49.856	0.001	0.001	0.000	0.000	0.000	0.000
482	F	303	HOH	0	0.005	0.007	52.815	0.000	0.000	0.000	0.000	0.000	0.000
483	F	304	HOH	0	0.009	0.004	39.577	-0.001	-0.001	0.000	0.000	0.000	0.000
484	F	305	HOH	0	-0.006	-0.008	59.274	-0.001	-0.001	0.000	0.000	0.000	0.000
485	F	306	HOH	0	-0.013	-0.016	69.107	0.000	0.000	0.000	0.000	0.000	0.000
486	F	307	HOH	0	0.022	0.016	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
487	F	308	HOH	0	-0.052	-0.057	44.207	0.000	0.000	0.000	0.000	0.000	0.000
488	F	309	HOH	0	-0.030	-0.034	52.540	0.001	0.001	0.000	0.000	0.000	0.000
489	F	310	HOH	0	-0.006	-0.009	46.320	-0.002	-0.002	0.000	0.000	0.000	0.000
490	F	311	HOH	0	-0.013	-0.016	35.720	0.004	0.004	0.000	0.000	0.000	0.000
491	F	312	HOH	0	-0.039	-0.041	48.896	0.001	0.001	0.000	0.000	0.000	0.000
492	F	313	HOH	0	0.013	0.003	36.720	0.003	0.003	0.000	0.000	0.000	0.000
493	F	314	HOH	0	-0.014	-0.007	50.211	-0.002	-0.002	0.000	0.000	0.000	0.000
494	F	315	HOH	0	-0.005	-0.007	56.032	0.000	0.000	0.000	0.000	0.000	0.000
495	F	316	HOH	0	-0.015	-0.019	66.026	0.000	0.000	0.000	0.000	0.000	0.000
496	F	317	HOH	0	0.010	-0.013	41.189	0.000	0.000	0.000	0.000	0.000	0.000
497	F	318	HOH	0	-0.020	-0.019	58.719	0.000	0.000	0.000	0.000	0.000	0.000
498	F	319	HOH	0	-0.013	-0.009	47.451	0.000	0.000	0.000	0.000	0.000	0.000
499	F	320	HOH	0	-0.016	-0.009	40.367	-0.002	-0.002	0.000	0.000	0.000	0.000
500	F	321	HOH	0	-0.020	-0.018	52.915	0.001	0.001	0.000	0.000	0.000	0.000
501	F	322	HOH	0	-0.012	-0.005	60.772	0.000	0.000	0.000	0.000	0.000	0.000
502	F	323	HOH	0	-0.010	-0.026	59.567	0.000	0.000	0.000	0.000	0.000	0.000
503	F	324	HOH	0	-0.019	-0.022	51.115	0.000	0.000	0.000	0.000	0.000	0.000
504	F	325	HOH	0	0.014	0.008	51.007	0.000	0.000	0.000	0.000	0.000	0.000
505	F	326	HOH	0	-0.023	-0.037	64.709	-0.001	-0.001	0.000	0.000	0.000	0.000
506	F	327	HOH	0	-0.040	-0.032	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
507	F	328	HOH	0	-0.004	-0.011	48.243	-0.002	-0.002	0.000	0.000	0.000	0.000
508	F	329	HOH	0	-0.023	-0.016	53.539	0.000	0.000	0.000	0.000	0.000	0.000
509	F	330	HOH	0	-0.018	-0.015	60.826	0.000	0.000	0.000	0.000	0.000	0.000
510	F	331	HOH	0	-0.012	-0.015	44.998	-0.002	-0.002	0.000	0.000	0.000	0.000
511	F	332	HOH	0	0.020	0.006	56.773	-0.001	-0.001	0.000	0.000	0.000	0.000
512	F	333	HOH	0	-0.003	-0.013	48.688	0.000	0.000	0.000	0.000	0.000	0.000
513	F	334	HOH	0	0.014	0.009	56.995	0.000	0.000	0.000	0.000	0.000	0.000
514	F	335	HOH	0	-0.006	-0.010	58.316	-0.001	-0.001	0.000	0.000	0.000	0.000
515	F	336	HOH	0	0.006	0.002	58.649	0.001	0.001	0.000	0.000	0.000	0.000
516	F	337	HOH	0	0.035	0.012	46.304	0.000	0.000	0.000	0.000	0.000	0.000
517	F	338	HOH	0	-0.039	-0.029	44.476	0.001	0.001	0.000	0.000	0.000	0.000
518	F	339	HOH	0	-0.005	-0.005	39.953	-0.002	-0.002	0.000	0.000	0.000	0.000
519	F	340	HOH	0	-0.005	-0.011	66.031	0.000	0.000	0.000	0.000	0.000	0.000
520	F	341	HOH	0	-0.005	-0.001	44.204	0.000	0.000	0.000	0.000	0.000	0.000
521	F	342	HOH	0	-0.005	-0.008	42.431	0.000	0.000	0.000	0.000	0.000	0.000
522	F	343	HOH	0	-0.013	-0.017	49.225	-0.002	-0.002	0.000	0.000	0.000	0.000
523	F	344	HOH	0	-0.012	-0.012	39.620	0.002	0.002	0.000	0.000	0.000	0.000
524	F	345	HOH	0	-0.018	-0.024	54.637	-0.001	-0.001	0.000	0.000	0.000	0.000
525	F	346	HOH	0	-0.053	-0.045	63.421	0.000	0.000	0.000	0.000	0.000	0.000
526	F	347	HOH	0	-0.031	-0.035	69.600	0.000	0.000	0.000	0.000	0.000	0.000
527	F	348	HOH	0	-0.013	-0.021	51.264	0.000	0.000	0.000	0.000	0.000	0.000
528	F	349	HOH	0	-0.005	-0.003	42.118	0.000	0.000	0.000	0.000	0.000	0.000
529	F	350	HOH	0	0.017	0.001	58.103	0.000	0.000	0.000	0.000	0.000	0.000
530	F	351	HOH	0	0.003	-0.010	51.649	0.001	0.001	0.000	0.000	0.000	0.000
531	F	352	HOH	0	0.008	0.000	59.207	-0.001	-0.001	0.000	0.000	0.000	0.000
532	F	353	HOH	0	-0.027	-0.023	47.737	0.002	0.002	0.000	0.000	0.000	0.000
533	F	354	HOH	0	-0.006	-0.017	55.536	0.000	0.000	0.000	0.000	0.000	0.000
534	F	355	HOH	0	-0.010	-0.028	61.061	0.001	0.001	0.000	0.000	0.000	0.000
535	F	356	HOH	0	-0.004	-0.015	42.777	0.001	0.001	0.000	0.000	0.000	0.000
536	F	357	HOH	0	0.017	0.004	69.231	0.000	0.000	0.000	0.000	0.000	0.000
537	F	358	HOH	0	-0.038	-0.030	52.940	0.002	0.002	0.000	0.000	0.000	0.000
538	F	359	HOH	0	-0.033	-0.029	46.106	0.001	0.001	0.000	0.000	0.000	0.000
539	F	360	HOH	0	0.002	0.002	45.649	0.000	0.000	0.000	0.000	0.000	0.000
540	F	361	HOH	0	0.017	0.007	46.791	0.002	0.002	0.000	0.000	0.000	0.000
541	F	362	HOH	0	-0.003	-0.015	50.770	0.001	0.001	0.000	0.000	0.000	0.000
542	F	363	HOH	0	0.013	0.001	67.661	-0.001	-0.001	0.000	0.000	0.000	0.000
543	F	364	HOH	0	0.026	-0.013	52.604	0.002	0.002	0.000	0.000	0.000	0.000
544	F	365	HOH	0	0.000	-0.011	62.078	-0.001	-0.001	0.000	0.000	0.000	0.000
545	F	366	HOH	0	-0.030	-0.031	72.577	0.000	0.000	0.000	0.000	0.000	0.000
546	F	367	HOH	0	0.038	0.026	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
547	F	368	HOH	0	-0.010	-0.009	39.267	0.003	0.003	0.000	0.000	0.000	0.000
548	F	369	HOH	0	0.047	0.023	36.078	-0.003	-0.003	0.000	0.000	0.000	0.000
549	F	370	HOH	0	-0.028	-0.025	39.083	0.003	0.003	0.000	0.000	0.000	0.000
550	F	371	HOH	0	-0.019	-0.022	37.215	0.001	0.001	0.000	0.000	0.000	0.000
551	F	372	HOH	0	-0.020	-0.015	61.509	0.001	0.001	0.000	0.000	0.000	0.000
552	F	373	HOH	0	0.027	0.019	51.389	-0.002	-0.002	0.000	0.000	0.000	0.000
553	F	374	HOH	0	-0.015	-0.018	41.858	0.002	0.002	0.000	0.000	0.000	0.000
554	F	375	HOH	0	-0.011	-0.009	58.093	0.001	0.001	0.000	0.000	0.000	0.000
555	F	376	HOH	0	-0.021	-0.021	42.059	0.001	0.001	0.000	0.000	0.000	0.000
556	F	377	HOH	0	0.005	0.001	48.961	0.001	0.001	0.000	0.000	0.000	0.000
557	F	378	HOH	0	0.008	0.006	39.742	0.002	0.002	0.000	0.000	0.000	0.000
558	F	379	HOH	0	-0.017	-0.014	59.136	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:334:ASN )