FMO DATABASE

FMODB ID: 3NVRL

Calculation Name: 6WZQ-AB-Xray140

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 6WZQ

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC9

Base Structure: X-ray

Registration Date: 2020-06-22

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	481
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3834124.402499
FMO2-HF: Nuclear repulsion	3726037.338341
FMO2-HF: Total energy	-108087.064158
FMO2-MP2: Total energy	-108397.912131

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:251:ALA )

Summations of interaction energy for fragment #1(A:251:ALA )

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.
130.996	139.148	3.92	-5.486	-6.585	-0.044

Interaction energy analysis for fragmet #1(A:251:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.930

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	253	GLU	-1	-0.802	-0.902	3.120	-36.276	-33.775	0.010	-1.115	-1.395	-0.004
4	A	254	ALA	0	-0.078	-0.021	2.259	7.757	7.968	2.262	-1.058	-1.415	-0.007
5	A	255	SER	0	0.030	0.015	3.853	7.306	7.538	0.003	-0.052	-0.183	0.000
6	A	256	LYS	1	0.898	0.952	5.917	43.502	43.502	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.858	0.960	6.898	38.793	38.793	0.000	0.000	0.000	0.000
8	A	258	PRO	0	0.063	0.028	9.721	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	259	ARG	1	0.799	0.872	11.987	17.154	17.154	0.000	0.000	0.000	0.000
10	A	260	GLN	0	0.031	-0.003	12.558	-1.330	-1.330	0.000	0.000	0.000	0.000
11	A	261	LYS	1	0.755	0.888	12.290	18.545	18.545	0.000	0.000	0.000	0.000
12	A	262	ARG	1	0.877	0.968	8.136	25.707	25.707	0.000	0.000	0.000	0.000
13	A	263	THR	0	-0.014	0.008	7.704	2.638	2.638	0.000	0.000	0.000	0.000
14	A	264	ALA	0	0.038	0.044	6.792	-4.937	-4.937	0.000	0.000	0.000	0.000
15	A	265	THR	0	-0.040	-0.015	5.427	0.755	0.755	0.000	0.000	0.000	0.000
16	A	266	LYS	1	1.029	1.033	7.559	28.707	28.707	0.000	0.000	0.000	0.000
17	A	267	ALA	0	-0.018	0.017	2.958	0.875	1.165	0.060	-0.100	-0.250	-0.001
18	A	268	TYR	0	-0.035	-0.026	2.974	-9.051	-7.877	0.125	-0.448	-0.852	-0.003
19	A	269	ASN	0	0.048	0.020	4.740	3.182	3.163	-0.001	-0.009	0.030	0.000
20	A	270	VAL	0	0.072	0.025	8.432	-0.701	-0.701	0.000	0.000	0.000	0.000
21	A	271	THR	0	0.035	0.029	11.420	1.199	1.199	0.000	0.000	0.000	0.000
22	A	272	GLN	0	0.023	0.021	5.289	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	273	ALA	0	-0.005	0.040	8.118	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	274	PHE	0	-0.016	0.005	9.335	0.936	0.936	0.000	0.000	0.000	0.000
25	A	275	GLY	0	0.094	0.070	12.735	1.612	1.612	0.000	0.000	0.000	0.000
26	A	276	ARG	1	0.886	0.937	14.536	14.613	14.613	0.000	0.000	0.000	0.000
27	A	277	ARG	1	0.776	0.914	15.781	17.564	17.564	0.000	0.000	0.000	0.000
28	A	278	GLY	0	0.037	0.018	19.318	0.173	0.173	0.000	0.000	0.000	0.000
29	A	279	PRO	0	0.002	0.022	22.782	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	280	GLU	-1	-0.810	-0.853	24.563	-10.442	-10.442	0.000	0.000	0.000	0.000
31	A	281	GLN	0	0.074	0.013	24.828	-0.579	-0.579	0.000	0.000	0.000	0.000
32	A	282	THR	0	0.021	0.021	22.444	-0.285	-0.285	0.000	0.000	0.000	0.000
33	A	283	GLN	0	0.000	0.024	20.342	-0.409	-0.409	0.000	0.000	0.000	0.000
34	A	284	GLY	0	0.047	0.039	19.256	0.460	0.460	0.000	0.000	0.000	0.000
35	A	285	ASN	0	-0.037	-0.043	20.151	-0.437	-0.437	0.000	0.000	0.000	0.000
36	A	286	PHE	0	0.010	0.011	19.132	0.269	0.269	0.000	0.000	0.000	0.000
37	A	287	GLY	0	0.021	0.000	18.502	-1.109	-1.109	0.000	0.000	0.000	0.000
38	A	288	ASP	-1	-0.707	-0.818	19.448	-14.304	-14.304	0.000	0.000	0.000	0.000
39	A	289	GLN	0	0.034	0.005	18.079	-0.544	-0.544	0.000	0.000	0.000	0.000
40	A	290	GLU	-1	-0.837	-0.892	16.534	-16.224	-16.224	0.000	0.000	0.000	0.000
41	A	291	LEU	0	0.011	0.004	15.272	-1.253	-1.253	0.000	0.000	0.000	0.000
42	A	292	ILE	0	-0.040	-0.011	13.765	-1.690	-1.690	0.000	0.000	0.000	0.000
43	A	293	ARG	1	0.952	0.992	12.160	16.151	16.151	0.000	0.000	0.000	0.000
44	A	294	GLN	0	0.014	0.023	10.695	-2.953	-2.953	0.000	0.000	0.000	0.000
45	A	295	GLY	0	0.046	0.030	10.994	-1.704	-1.704	0.000	0.000	0.000	0.000
46	A	296	THR	0	-0.062	-0.050	10.223	1.370	1.370	0.000	0.000	0.000	0.000
47	A	297	ASP	-1	-0.789	-0.863	9.511	-27.963	-27.963	0.000	0.000	0.000	0.000
48	A	298	TYR	0	-0.054	-0.023	12.837	1.128	1.128	0.000	0.000	0.000	0.000
49	A	299	LYS	1	0.963	0.986	15.731	13.808	13.808	0.000	0.000	0.000	0.000
50	A	300	HIS	0	-0.001	0.003	18.821	0.495	0.495	0.000	0.000	0.000	0.000
51	A	301	TRP	0	-0.010	0.007	15.376	0.140	0.140	0.000	0.000	0.000	0.000
52	A	302	PRO	0	0.016	-0.008	18.335	0.221	0.221	0.000	0.000	0.000	0.000
53	A	303	GLN	0	0.044	0.021	20.387	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	304	ILE	0	0.028	0.038	19.703	0.504	0.504	0.000	0.000	0.000	0.000
55	A	305	ALA	0	0.011	0.008	18.117	0.291	0.291	0.000	0.000	0.000	0.000
56	A	306	GLN	0	-0.014	0.008	20.052	0.367	0.367	0.000	0.000	0.000	0.000
57	A	307	PHE	0	0.009	0.007	23.228	0.487	0.487	0.000	0.000	0.000	0.000
58	A	308	ALA	0	0.009	0.040	19.747	0.178	0.178	0.000	0.000	0.000	0.000
59	A	309	PRO	0	0.016	0.020	21.520	0.147	0.147	0.000	0.000	0.000	0.000
60	A	310	SER	0	-0.007	0.007	21.444	-0.797	-0.797	0.000	0.000	0.000	0.000
61	A	311	ALA	0	0.053	0.011	21.111	0.209	0.209	0.000	0.000	0.000	0.000
62	A	312	SER	0	-0.015	-0.033	22.792	0.476	0.476	0.000	0.000	0.000	0.000
63	A	313	ALA	0	0.059	0.023	25.961	0.403	0.403	0.000	0.000	0.000	0.000
64	A	314	PHE	0	-0.016	0.002	22.808	0.225	0.225	0.000	0.000	0.000	0.000
65	A	315	PHE	0	0.085	0.042	23.178	0.222	0.222	0.000	0.000	0.000	0.000
66	A	316	GLY	0	0.010	0.047	27.501	0.422	0.422	0.000	0.000	0.000	0.000
67	A	317	MET	0	-0.052	0.008	27.299	0.488	0.488	0.000	0.000	0.000	0.000
68	A	318	SER	0	0.008	0.041	26.891	0.226	0.226	0.000	0.000	0.000	0.000
69	A	319	ARG	1	0.893	0.984	29.564	8.954	8.954	0.000	0.000	0.000	0.000
70	A	320	ILE	0	-0.031	-0.014	26.588	-0.366	-0.366	0.000	0.000	0.000	0.000
71	A	321	GLY	0	0.082	0.053	29.200	0.467	0.467	0.000	0.000	0.000	0.000
72	A	322	MET	0	-0.049	-0.009	27.864	-0.677	-0.677	0.000	0.000	0.000	0.000
73	A	323	GLU	-1	-0.817	-0.847	29.013	-9.262	-9.262	0.000	0.000	0.000	0.000
74	A	324	VAL	0	-0.036	-0.023	28.829	-0.481	-0.481	0.000	0.000	0.000	0.000
75	A	325	THR	0	-0.018	0.001	28.313	0.233	0.233	0.000	0.000	0.000	0.000
76	A	326	PRO	0	0.066	0.001	29.788	-0.208	-0.208	0.000	0.000	0.000	0.000
77	A	327	SER	0	-0.037	-0.008	25.205	-0.331	-0.331	0.000	0.000	0.000	0.000
78	A	328	GLY	0	0.041	0.023	25.069	-0.587	-0.587	0.000	0.000	0.000	0.000
79	A	329	THR	0	-0.006	0.002	25.541	0.600	0.600	0.000	0.000	0.000	0.000
80	A	330	TRP	0	-0.047	-0.031	20.892	-1.089	-1.089	0.000	0.000	0.000	0.000
81	A	331	LEU	0	0.022	0.020	23.303	0.441	0.441	0.000	0.000	0.000	0.000
82	A	332	THR	0	0.003	-0.015	24.277	-0.586	-0.586	0.000	0.000	0.000	0.000
83	A	333	TYR	0	-0.060	-0.055	20.951	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	334	THR	0	0.013	0.009	26.767	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	335	GLY	0	0.070	0.017	28.734	0.157	0.157	0.000	0.000	0.000	0.000
86	A	336	ALA	0	-0.015	0.005	29.726	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	337	ILE	0	-0.034	0.001	25.990	0.107	0.107	0.000	0.000	0.000	0.000
88	A	338	LYS	1	0.830	0.931	30.060	8.370	8.370	0.000	0.000	0.000	0.000
89	A	339	LEU	0	0.004	0.018	29.404	-0.220	-0.220	0.000	0.000	0.000	0.000
90	A	340	ASP	-1	-0.902	-0.948	32.322	-8.542	-8.542	0.000	0.000	0.000	0.000
91	A	341	ASP	-1	-0.781	-0.849	34.688	-8.406	-8.406	0.000	0.000	0.000	0.000
92	A	342	LYS	1	0.927	0.962	37.323	7.514	7.514	0.000	0.000	0.000	0.000
93	A	343	ASP	-1	-0.724	-0.797	31.742	-9.990	-9.990	0.000	0.000	0.000	0.000
94	A	344	PRO	0	0.055	0.010	34.634	0.056	0.056	0.000	0.000	0.000	0.000
95	A	345	ASN	0	-0.044	-0.004	30.667	0.104	0.104	0.000	0.000	0.000	0.000
96	A	346	PHE	0	0.013	0.018	31.789	-0.272	-0.272	0.000	0.000	0.000	0.000
97	A	347	LYS	1	1.000	0.994	32.739	7.849	7.849	0.000	0.000	0.000	0.000
98	A	348	ASP	-1	-0.797	-0.866	29.982	-9.864	-9.864	0.000	0.000	0.000	0.000
99	A	349	GLN	0	-0.050	-0.022	28.121	-0.258	-0.258	0.000	0.000	0.000	0.000
100	A	350	VAL	0	0.020	0.014	28.533	-0.309	-0.309	0.000	0.000	0.000	0.000
101	A	351	ILE	0	-0.035	-0.002	29.218	-0.160	-0.160	0.000	0.000	0.000	0.000
102	A	352	LEU	0	-0.007	0.006	22.929	-0.275	-0.275	0.000	0.000	0.000	0.000
103	A	353	LEU	0	-0.002	-0.009	24.436	-0.450	-0.450	0.000	0.000	0.000	0.000
104	A	354	ASN	0	0.002	-0.006	26.341	-0.344	-0.344	0.000	0.000	0.000	0.000
105	A	355	LYS	1	0.888	0.984	23.545	12.632	12.632	0.000	0.000	0.000	0.000
106	A	356	HIS	0	0.032	0.012	20.288	-0.584	-0.584	0.000	0.000	0.000	0.000
107	A	357	ILE	0	0.014	0.003	23.058	-0.443	-0.443	0.000	0.000	0.000	0.000
108	A	358	ASP	-1	-0.719	-0.795	24.548	-10.797	-10.797	0.000	0.000	0.000	0.000
109	A	359	ALA	0	0.000	0.007	22.533	0.258	0.258	0.000	0.000	0.000	0.000
110	A	360	TYR	0	-0.005	-0.021	21.448	0.084	0.084	0.000	0.000	0.000	0.000
111	A	361	LYS	1	0.802	0.910	23.053	10.379	10.379	0.000	0.000	0.000	0.000
112	A	362	THR	0	-0.046	-0.018	26.038	0.291	0.291	0.000	0.000	0.000	0.000
113	A	363	PHE	0	-0.103	-0.024	19.190	-0.327	-0.327	0.000	0.000	0.000	0.000
114	A	364	PRO	-1	-0.911	-0.933	23.117	-11.796	-11.796	0.000	0.000	0.000	0.000
115	B	251	ALA	1	0.871	0.921	36.346	8.453	8.453	0.000	0.000	0.000	0.000
116	B	252	ALA	0	0.136	0.061	37.885	-0.099	-0.099	0.000	0.000	0.000	0.000
117	B	253	GLU	-1	-0.872	-0.952	35.030	-8.841	-8.841	0.000	0.000	0.000	0.000
118	B	254	ALA	0	-0.019	-0.003	33.191	-0.227	-0.227	0.000	0.000	0.000	0.000
119	B	255	SER	0	0.020	0.003	33.281	-0.177	-0.177	0.000	0.000	0.000	0.000
120	B	256	LYS	1	0.875	0.957	34.931	8.440	8.440	0.000	0.000	0.000	0.000
121	B	257	LYS	1	0.866	0.958	26.706	11.558	11.558	0.000	0.000	0.000	0.000
122	B	258	PRO	0	0.077	0.030	29.107	0.245	0.245	0.000	0.000	0.000	0.000
123	B	259	ARG	1	0.831	0.891	29.946	9.181	9.181	0.000	0.000	0.000	0.000
124	B	260	GLN	0	0.061	0.010	25.950	0.254	0.254	0.000	0.000	0.000	0.000
125	B	261	LYS	1	0.782	0.888	21.657	13.441	13.441	0.000	0.000	0.000	0.000
126	B	262	ARG	1	0.892	0.991	26.600	9.208	9.208	0.000	0.000	0.000	0.000
127	B	263	THR	0	-0.002	0.007	26.363	-0.470	-0.470	0.000	0.000	0.000	0.000
128	B	264	ALA	0	0.045	0.049	28.713	0.298	0.298	0.000	0.000	0.000	0.000
129	B	265	THR	0	-0.036	-0.006	30.682	-0.196	-0.196	0.000	0.000	0.000	0.000
130	B	266	LYS	1	1.015	1.011	33.153	9.045	9.045	0.000	0.000	0.000	0.000
131	B	267	ALA	0	0.006	0.018	36.171	0.249	0.249	0.000	0.000	0.000	0.000
132	B	268	TYR	0	-0.063	-0.053	33.452	0.130	0.130	0.000	0.000	0.000	0.000
133	B	269	ASN	0	0.056	0.037	34.607	-0.349	-0.349	0.000	0.000	0.000	0.000
134	B	270	VAL	0	0.076	0.019	32.460	-0.067	-0.067	0.000	0.000	0.000	0.000
135	B	271	THR	0	0.007	0.014	34.805	0.048	0.048	0.000	0.000	0.000	0.000
136	B	272	GLN	0	0.021	0.024	37.677	-0.058	-0.058	0.000	0.000	0.000	0.000
137	B	273	ALA	0	0.010	0.036	32.822	0.051	0.051	0.000	0.000	0.000	0.000
138	B	274	PHE	0	-0.023	-0.005	29.185	-0.123	-0.123	0.000	0.000	0.000	0.000
139	B	275	GLY	0	0.068	0.052	34.470	0.002	0.002	0.000	0.000	0.000	0.000
140	B	276	ARG	1	0.808	0.885	37.392	7.068	7.068	0.000	0.000	0.000	0.000
141	B	277	ARG	1	0.781	0.910	33.073	9.073	9.073	0.000	0.000	0.000	0.000
142	B	278	GLY	0	0.040	0.024	38.109	0.275	0.275	0.000	0.000	0.000	0.000
143	B	279	PRO	0	-0.040	0.012	38.140	-0.274	-0.274	0.000	0.000	0.000	0.000
144	B	280	GLU	-1	-0.711	-0.788	39.314	-7.482	-7.482	0.000	0.000	0.000	0.000
145	B	281	GLN	0	0.082	0.049	36.662	-0.379	-0.379	0.000	0.000	0.000	0.000
146	B	282	THR	0	0.008	0.024	33.941	-0.222	-0.222	0.000	0.000	0.000	0.000
147	B	283	GLN	0	0.004	0.051	34.687	-0.067	-0.067	0.000	0.000	0.000	0.000
148	B	284	GLY	0	0.060	0.037	33.360	-0.109	-0.109	0.000	0.000	0.000	0.000
149	B	285	ASN	0	-0.034	-0.038	32.921	0.051	0.051	0.000	0.000	0.000	0.000
150	B	286	PHE	0	0.014	0.012	28.773	0.069	0.069	0.000	0.000	0.000	0.000
151	B	287	GLY	0	0.011	-0.006	32.926	-0.049	-0.049	0.000	0.000	0.000	0.000
152	B	288	ASP	-1	-0.713	-0.795	34.323	-8.518	-8.518	0.000	0.000	0.000	0.000
153	B	289	GLN	0	0.001	-0.009	37.127	0.003	0.003	0.000	0.000	0.000	0.000
154	B	290	GLU	-1	-0.760	-0.809	36.462	-8.779	-8.779	0.000	0.000	0.000	0.000
155	B	291	LEU	0	0.009	0.004	30.555	-0.103	-0.103	0.000	0.000	0.000	0.000
156	B	292	ILE	0	-0.044	-0.012	34.288	-0.162	-0.162	0.000	0.000	0.000	0.000
157	B	293	ARG	1	0.900	0.949	36.345	7.826	7.826	0.000	0.000	0.000	0.000
158	B	294	GLN	0	-0.024	-0.020	34.406	-0.159	-0.159	0.000	0.000	0.000	0.000
159	B	295	GLY	0	0.047	0.030	31.805	-0.150	-0.150	0.000	0.000	0.000	0.000
160	B	296	THR	0	-0.063	-0.054	26.629	-0.130	-0.130	0.000	0.000	0.000	0.000
161	B	297	ASP	-1	-0.831	-0.900	28.710	-10.031	-10.031	0.000	0.000	0.000	0.000
162	B	298	TYR	0	-0.082	-0.035	30.059	0.043	0.043	0.000	0.000	0.000	0.000
163	B	299	LYS	1	0.969	0.978	29.937	9.281	9.281	0.000	0.000	0.000	0.000
164	B	300	HIS	0	0.048	0.028	28.712	-0.510	-0.510	0.000	0.000	0.000	0.000
165	B	301	TRP	0	-0.007	0.017	24.568	-0.185	-0.185	0.000	0.000	0.000	0.000
166	B	302	PRO	0	0.009	-0.019	22.699	-0.426	-0.426	0.000	0.000	0.000	0.000
167	B	303	GLN	0	0.090	0.051	22.513	-0.490	-0.490	0.000	0.000	0.000	0.000
168	B	304	ILE	0	0.048	0.048	24.233	-0.120	-0.120	0.000	0.000	0.000	0.000
169	B	305	ALA	0	0.021	0.010	21.619	-0.382	-0.382	0.000	0.000	0.000	0.000
170	B	306	GLN	0	-0.028	0.011	18.822	-1.500	-1.500	0.000	0.000	0.000	0.000
171	B	307	PHE	0	0.014	0.013	18.230	-1.043	-1.043	0.000	0.000	0.000	0.000
172	B	308	ALA	0	-0.012	0.025	19.995	0.036	0.036	0.000	0.000	0.000	0.000
173	B	309	PRO	0	0.022	0.022	16.776	-1.016	-1.016	0.000	0.000	0.000	0.000
174	B	310	SER	0	-0.009	0.012	12.254	1.195	1.195	0.000	0.000	0.000	0.000
175	B	311	ALA	0	0.027	0.004	15.320	0.517	0.517	0.000	0.000	0.000	0.000
176	B	312	SER	0	-0.022	-0.037	11.704	-0.173	-0.173	0.000	0.000	0.000	0.000
177	B	313	ALA	0	0.052	0.019	13.197	0.397	0.397	0.000	0.000	0.000	0.000
178	B	314	PHE	0	-0.006	0.012	14.536	0.761	0.761	0.000	0.000	0.000	0.000
179	B	315	PHE	0	0.078	0.034	17.339	0.633	0.633	0.000	0.000	0.000	0.000
180	B	316	GLY	0	-0.003	0.041	15.035	0.309	0.309	0.000	0.000	0.000	0.000
181	B	317	MET	0	-0.071	-0.012	15.637	-0.173	-0.173	0.000	0.000	0.000	0.000
182	B	318	SER	0	0.026	0.031	17.813	0.619	0.619	0.000	0.000	0.000	0.000
183	B	319	ARG	1	0.821	0.939	21.275	11.605	11.605	0.000	0.000	0.000	0.000
184	B	320	ILE	0	-0.025	-0.008	22.129	0.216	0.216	0.000	0.000	0.000	0.000
185	B	321	GLY	0	0.089	0.053	25.189	0.082	0.082	0.000	0.000	0.000	0.000
186	B	322	MET	0	-0.089	-0.021	28.684	-0.061	-0.061	0.000	0.000	0.000	0.000
187	B	323	GLU	-1	-0.849	-0.887	31.119	-8.886	-8.886	0.000	0.000	0.000	0.000
188	B	324	VAL	0	0.023	0.004	34.699	-0.066	-0.066	0.000	0.000	0.000	0.000
189	B	325	THR	0	0.022	0.026	37.505	0.254	0.254	0.000	0.000	0.000	0.000
190	B	326	PRO	0	0.076	0.005	40.281	-0.039	-0.039	0.000	0.000	0.000	0.000
191	B	327	SER	0	-0.035	0.007	39.688	0.002	0.002	0.000	0.000	0.000	0.000
192	B	328	GLY	0	0.072	0.044	38.125	-0.052	-0.052	0.000	0.000	0.000	0.000
193	B	329	THR	0	-0.014	-0.006	32.839	0.012	0.012	0.000	0.000	0.000	0.000
194	B	330	TRP	0	-0.027	-0.029	32.535	-0.252	-0.252	0.000	0.000	0.000	0.000
195	B	331	LEU	0	-0.020	0.001	24.653	-0.072	-0.072	0.000	0.000	0.000	0.000
196	B	332	THR	0	0.013	-0.018	28.942	-0.229	-0.229	0.000	0.000	0.000	0.000
197	B	333	TYR	0	-0.058	-0.056	24.429	-0.422	-0.422	0.000	0.000	0.000	0.000
198	B	334	THR	0	0.049	0.025	25.563	0.256	0.256	0.000	0.000	0.000	0.000
199	B	335	GLY	0	0.096	0.030	22.910	-0.503	-0.503	0.000	0.000	0.000	0.000
200	B	336	ALA	0	0.002	0.020	22.328	0.561	0.561	0.000	0.000	0.000	0.000
201	B	337	ILE	0	-0.044	0.008	18.632	-0.843	-0.843	0.000	0.000	0.000	0.000
202	B	338	LYS	1	0.920	0.982	19.206	15.853	15.853	0.000	0.000	0.000	0.000
203	B	339	LEU	0	0.003	0.033	19.826	-0.885	-0.885	0.000	0.000	0.000	0.000
204	B	340	ASP	-1	-0.903	-0.953	18.761	-16.242	-16.242	0.000	0.000	0.000	0.000
205	B	341	ASP	-1	-0.860	-0.922	20.936	-13.092	-13.092	0.000	0.000	0.000	0.000
206	B	342	LYS	1	0.938	0.990	21.202	13.412	13.412	0.000	0.000	0.000	0.000
207	B	343	ASP	-1	-0.698	-0.786	21.110	-14.762	-14.762	0.000	0.000	0.000	0.000
208	B	344	PRO	0	0.045	0.014	22.614	0.593	0.593	0.000	0.000	0.000	0.000
209	B	345	ASN	0	-0.042	0.005	23.245	1.043	1.043	0.000	0.000	0.000	0.000
210	B	346	PHE	0	-0.016	0.018	24.495	0.185	0.185	0.000	0.000	0.000	0.000
211	B	347	LYS	1	0.984	0.990	26.154	9.792	9.792	0.000	0.000	0.000	0.000
212	B	348	ASP	-1	-0.759	-0.827	28.541	-10.227	-10.227	0.000	0.000	0.000	0.000
213	B	349	GLN	0	-0.024	-0.018	22.249	0.045	0.045	0.000	0.000	0.000	0.000
214	B	350	VAL	0	0.010	0.010	27.166	0.064	0.064	0.000	0.000	0.000	0.000
215	B	351	ILE	0	-0.016	0.008	29.360	0.226	0.226	0.000	0.000	0.000	0.000
216	B	352	LEU	0	-0.032	-0.001	27.463	0.229	0.229	0.000	0.000	0.000	0.000
217	B	353	LEU	0	-0.032	-0.025	25.182	0.139	0.139	0.000	0.000	0.000	0.000
218	B	354	ASN	0	0.051	0.012	29.713	0.040	0.040	0.000	0.000	0.000	0.000
219	B	355	LYS	1	0.822	0.953	33.035	9.450	9.450	0.000	0.000	0.000	0.000
220	B	356	HIS	0	0.014	0.004	31.122	0.417	0.417	0.000	0.000	0.000	0.000
221	B	357	ILE	0	0.014	0.012	29.820	0.091	0.091	0.000	0.000	0.000	0.000
222	B	358	ASP	-1	-0.702	-0.789	33.783	-8.331	-8.331	0.000	0.000	0.000	0.000
223	B	359	ALA	0	-0.012	0.021	36.869	0.260	0.260	0.000	0.000	0.000	0.000
224	B	360	TYR	0	0.017	-0.009	38.084	0.123	0.123	0.000	0.000	0.000	0.000
225	B	361	LYS	1	0.823	0.930	39.762	8.066	8.066	0.000	0.000	0.000	0.000
226	B	362	THR	0	-0.017	0.007	42.238	0.184	0.184	0.000	0.000	0.000	0.000
227	B	363	PHE	0	-0.047	0.016	39.537	0.063	0.063	0.000	0.000	0.000	0.000
228	B	364	PRO	-1	-0.728	-0.813	45.253	-7.228	-7.228	0.000	0.000	0.000	0.000
229	A	501	HOH	0	-0.009	-0.003	6.354	1.870	1.870	0.000	0.000	0.000	0.000
230	A	502	HOH	0	-0.041	-0.041	11.201	0.538	0.538	0.000	0.000	0.000	0.000
231	A	503	HOH	0	-0.043	-0.064	35.771	0.013	0.013	0.000	0.000	0.000	0.000
232	A	504	HOH	0	-0.011	-0.014	28.806	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	505	HOH	0	-0.033	-0.025	14.838	0.457	0.457	0.000	0.000	0.000	0.000
234	A	506	HOH	0	-0.016	-0.020	12.006	0.115	0.115	0.000	0.000	0.000	0.000
235	A	507	HOH	0	-0.033	-0.029	2.857	-6.213	-5.262	0.585	-0.737	-0.799	-0.007
236	A	508	HOH	0	0.004	-0.008	31.003	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	509	HOH	0	-0.016	-0.025	38.843	0.011	0.011	0.000	0.000	0.000	0.000
238	A	510	HOH	0	-0.033	-0.047	28.629	-0.096	-0.096	0.000	0.000	0.000	0.000
239	A	511	HOH	0	0.005	0.007	8.032	-1.636	-1.636	0.000	0.000	0.000	0.000
240	A	512	HOH	0	-0.017	-0.018	8.945	0.963	0.963	0.000	0.000	0.000	0.000
241	A	513	HOH	0	-0.044	-0.035	28.697	0.040	0.040	0.000	0.000	0.000	0.000
242	A	514	HOH	0	-0.020	-0.029	31.448	-0.169	-0.169	0.000	0.000	0.000	0.000
243	A	515	HOH	0	-0.036	-0.048	23.394	0.052	0.052	0.000	0.000	0.000	0.000
244	A	516	HOH	0	-0.021	-0.015	21.241	0.168	0.168	0.000	0.000	0.000	0.000
245	A	517	HOH	0	0.036	0.014	12.212	0.528	0.528	0.000	0.000	0.000	0.000
246	A	518	HOH	0	-0.033	-0.029	25.060	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	519	HOH	0	0.026	0.006	12.980	0.275	0.275	0.000	0.000	0.000	0.000
248	A	520	HOH	0	-0.012	-0.036	26.528	0.020	0.020	0.000	0.000	0.000	0.000
249	A	521	HOH	0	0.007	-0.012	8.907	-1.377	-1.377	0.000	0.000	0.000	0.000
250	A	522	HOH	0	0.001	-0.010	29.173	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	523	HOH	0	-0.004	-0.021	32.138	0.072	0.072	0.000	0.000	0.000	0.000
252	A	524	HOH	0	-0.022	-0.019	11.833	0.642	0.642	0.000	0.000	0.000	0.000
253	A	525	HOH	0	-0.027	-0.022	26.919	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	526	HOH	0	-0.006	-0.010	12.635	0.211	0.211	0.000	0.000	0.000	0.000
255	A	527	HOH	0	0.021	0.016	16.880	-0.210	-0.210	0.000	0.000	0.000	0.000
256	A	528	HOH	0	-0.023	-0.021	3.001	-10.010	-8.482	0.164	-0.958	-0.734	-0.010
257	A	529	HOH	0	-0.027	-0.035	31.015	0.152	0.152	0.000	0.000	0.000	0.000
258	A	530	HOH	0	-0.027	-0.024	33.027	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	531	HOH	0	-0.019	-0.016	10.854	0.516	0.516	0.000	0.000	0.000	0.000
260	A	532	HOH	0	-0.002	-0.002	25.910	0.165	0.165	0.000	0.000	0.000	0.000
261	A	533	HOH	0	-0.045	-0.040	18.662	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	534	HOH	0	-0.043	-0.032	20.575	0.138	0.138	0.000	0.000	0.000	0.000
263	A	535	HOH	0	-0.040	-0.041	15.330	0.178	0.178	0.000	0.000	0.000	0.000
264	A	536	HOH	0	-0.019	-0.017	19.427	-0.427	-0.427	0.000	0.000	0.000	0.000
265	A	537	HOH	0	-0.012	-0.013	26.255	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	538	HOH	0	-0.028	-0.029	29.793	0.100	0.100	0.000	0.000	0.000	0.000
267	A	539	HOH	0	0.011	0.005	30.603	0.135	0.135	0.000	0.000	0.000	0.000
268	A	540	HOH	0	-0.010	-0.017	28.490	-0.147	-0.147	0.000	0.000	0.000	0.000
269	A	541	HOH	0	-0.019	-0.026	21.108	0.088	0.088	0.000	0.000	0.000	0.000
270	A	542	HOH	0	-0.014	-0.007	32.583	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	543	HOH	0	0.005	0.003	28.627	0.015	0.015	0.000	0.000	0.000	0.000
272	A	544	HOH	0	-0.025	-0.021	8.916	0.832	0.832	0.000	0.000	0.000	0.000
273	A	545	HOH	0	-0.006	-0.005	13.967	-0.413	-0.413	0.000	0.000	0.000	0.000
274	A	546	HOH	0	0.011	0.000	30.525	0.040	0.040	0.000	0.000	0.000	0.000
275	A	547	HOH	0	0.012	-0.002	5.066	-4.146	-4.127	-0.001	-0.001	-0.017	0.000
276	A	548	HOH	0	-0.016	-0.024	30.788	-0.047	-0.047	0.000	0.000	0.000	0.000
277	A	549	HOH	0	0.022	0.018	20.665	-0.259	-0.259	0.000	0.000	0.000	0.000
278	A	550	HOH	0	-0.034	-0.056	33.829	0.052	0.052	0.000	0.000	0.000	0.000
279	A	551	HOH	0	-0.017	-0.012	29.669	0.103	0.103	0.000	0.000	0.000	0.000
280	A	552	HOH	0	-0.009	-0.009	17.121	-0.508	-0.508	0.000	0.000	0.000	0.000
281	A	553	HOH	0	-0.010	-0.029	30.927	0.014	0.014	0.000	0.000	0.000	0.000
282	A	554	HOH	0	0.004	-0.002	16.924	0.322	0.322	0.000	0.000	0.000	0.000
283	A	555	HOH	0	0.003	-0.001	34.201	0.114	0.114	0.000	0.000	0.000	0.000
284	A	556	HOH	0	0.047	0.004	15.112	0.340	0.340	0.000	0.000	0.000	0.000
285	A	557	HOH	0	-0.023	-0.021	28.033	-0.094	-0.094	0.000	0.000	0.000	0.000
286	A	558	HOH	0	-0.002	-0.018	17.252	-0.508	-0.508	0.000	0.000	0.000	0.000
287	A	559	HOH	0	-0.016	-0.021	29.592	0.154	0.154	0.000	0.000	0.000	0.000
288	A	560	HOH	0	-0.015	-0.006	29.253	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	561	HOH	0	-0.014	-0.011	30.230	-0.123	-0.123	0.000	0.000	0.000	0.000
290	A	562	HOH	0	0.014	0.005	29.616	0.079	0.079	0.000	0.000	0.000	0.000
291	A	563	HOH	0	-0.021	-0.037	17.193	-0.252	-0.252	0.000	0.000	0.000	0.000
292	A	564	HOH	0	-0.056	-0.049	11.573	-0.211	-0.211	0.000	0.000	0.000	0.000
293	A	565	HOH	0	0.045	0.029	28.265	-0.135	-0.135	0.000	0.000	0.000	0.000
294	A	566	HOH	0	-0.023	-0.030	32.145	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	567	HOH	0	0.044	0.022	33.517	-0.102	-0.102	0.000	0.000	0.000	0.000
296	A	568	HOH	0	-0.043	-0.039	5.855	1.996	1.996	0.000	0.000	0.000	0.000
297	A	569	HOH	0	0.036	0.018	14.965	-0.342	-0.342	0.000	0.000	0.000	0.000
298	A	570	HOH	0	-0.025	-0.025	25.591	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	571	HOH	0	-0.041	-0.038	31.323	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	572	HOH	0	0.002	-0.010	15.335	-0.422	-0.422	0.000	0.000	0.000	0.000
301	A	573	HOH	0	-0.012	-0.012	36.318	0.028	0.028	0.000	0.000	0.000	0.000
302	A	574	HOH	0	0.025	0.015	34.110	0.021	0.021	0.000	0.000	0.000	0.000
303	A	575	HOH	0	0.000	0.004	28.234	-0.070	-0.070	0.000	0.000	0.000	0.000
304	A	576	HOH	0	0.007	-0.004	22.514	-0.289	-0.289	0.000	0.000	0.000	0.000
305	A	577	HOH	0	0.003	-0.002	32.789	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	578	HOH	0	0.008	0.007	14.125	0.419	0.419	0.000	0.000	0.000	0.000
307	A	579	HOH	0	0.002	-0.013	24.034	0.025	0.025	0.000	0.000	0.000	0.000
308	A	580	HOH	0	-0.003	-0.025	33.433	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	581	HOH	0	0.005	-0.003	17.543	0.083	0.083	0.000	0.000	0.000	0.000
310	A	582	HOH	0	-0.003	-0.005	31.863	0.028	0.028	0.000	0.000	0.000	0.000
311	A	583	HOH	0	-0.021	-0.014	17.707	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	584	HOH	0	0.001	-0.007	5.492	-0.773	-0.773	0.000	0.000	0.000	0.000
313	A	585	HOH	0	-0.029	-0.024	16.941	0.396	0.396	0.000	0.000	0.000	0.000
314	A	586	HOH	0	-0.003	-0.011	18.618	-0.096	-0.096	0.000	0.000	0.000	0.000
315	A	587	HOH	0	-0.014	-0.006	13.575	-0.758	-0.758	0.000	0.000	0.000	0.000
316	A	588	HOH	0	0.018	0.013	12.270	0.407	0.407	0.000	0.000	0.000	0.000
317	A	589	HOH	0	0.027	0.016	32.977	-0.114	-0.114	0.000	0.000	0.000	0.000
318	A	590	HOH	0	-0.064	-0.046	34.430	0.112	0.112	0.000	0.000	0.000	0.000
319	A	591	HOH	0	-0.045	-0.030	18.104	-0.228	-0.228	0.000	0.000	0.000	0.000
320	A	592	HOH	0	-0.018	-0.013	34.603	0.074	0.074	0.000	0.000	0.000	0.000
321	A	593	HOH	0	-0.018	-0.018	26.842	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	594	HOH	0	-0.045	-0.037	29.277	0.124	0.124	0.000	0.000	0.000	0.000
323	A	595	HOH	0	0.044	0.029	28.479	-0.206	-0.206	0.000	0.000	0.000	0.000
324	A	596	HOH	0	0.014	0.006	15.185	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	597	HOH	0	-0.007	-0.006	27.144	-0.099	-0.099	0.000	0.000	0.000	0.000
326	A	598	HOH	0	0.036	0.028	11.923	0.006	0.006	0.000	0.000	0.000	0.000
327	A	599	HOH	0	0.009	0.009	17.944	-0.354	-0.354	0.000	0.000	0.000	0.000
328	A	600	HOH	0	-0.047	-0.040	32.017	0.088	0.088	0.000	0.000	0.000	0.000
329	A	601	HOH	0	0.022	0.006	2.618	-10.076	-8.811	0.713	-1.008	-0.970	-0.012
330	A	602	HOH	0	-0.020	-0.018	35.409	0.090	0.090	0.000	0.000	0.000	0.000
331	A	603	HOH	0	0.027	0.000	18.079	0.436	0.436	0.000	0.000	0.000	0.000
332	A	604	HOH	0	-0.001	-0.008	25.639	-0.211	-0.211	0.000	0.000	0.000	0.000
333	A	605	HOH	0	0.002	-0.012	17.211	-0.427	-0.427	0.000	0.000	0.000	0.000
334	A	606	HOH	0	0.018	0.010	12.774	-0.562	-0.562	0.000	0.000	0.000	0.000
335	A	607	HOH	0	0.016	-0.006	15.597	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	608	HOH	0	0.000	-0.003	15.960	0.347	0.347	0.000	0.000	0.000	0.000
337	A	609	HOH	0	-0.023	-0.024	26.506	-0.185	-0.185	0.000	0.000	0.000	0.000
338	A	610	HOH	0	-0.018	-0.018	13.433	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	611	HOH	0	0.028	0.023	29.764	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	612	HOH	0	0.028	0.023	35.381	-0.088	-0.088	0.000	0.000	0.000	0.000
341	A	613	HOH	0	0.043	0.028	7.304	-1.596	-1.596	0.000	0.000	0.000	0.000
342	B	501	HOH	0	0.001	-0.022	32.373	-0.056	-0.056	0.000	0.000	0.000	0.000
343	B	502	HOH	0	0.000	-0.013	37.557	0.058	0.058	0.000	0.000	0.000	0.000
344	B	503	HOH	0	-0.028	-0.041	41.273	-0.092	-0.092	0.000	0.000	0.000	0.000
345	B	504	HOH	0	-0.007	-0.009	35.617	-0.032	-0.032	0.000	0.000	0.000	0.000
346	B	505	HOH	0	0.000	-0.005	32.956	-0.016	-0.016	0.000	0.000	0.000	0.000
347	B	506	HOH	0	-0.004	-0.009	36.080	-0.080	-0.080	0.000	0.000	0.000	0.000
348	B	507	HOH	0	-0.015	-0.019	18.475	-0.420	-0.420	0.000	0.000	0.000	0.000
349	B	508	HOH	0	-0.068	-0.054	27.397	-0.018	-0.018	0.000	0.000	0.000	0.000
350	B	509	HOH	0	-0.035	-0.048	34.680	-0.114	-0.114	0.000	0.000	0.000	0.000
351	B	510	HOH	0	-0.039	-0.050	32.898	0.026	0.026	0.000	0.000	0.000	0.000
352	B	511	HOH	0	-0.035	-0.036	41.304	-0.021	-0.021	0.000	0.000	0.000	0.000
353	B	512	HOH	0	-0.013	-0.016	38.098	0.052	0.052	0.000	0.000	0.000	0.000
354	B	513	HOH	0	0.012	-0.005	18.875	-0.080	-0.080	0.000	0.000	0.000	0.000
355	B	514	HOH	0	-0.002	-0.006	20.771	0.258	0.258	0.000	0.000	0.000	0.000
356	B	515	HOH	0	-0.024	-0.029	20.786	-0.038	-0.038	0.000	0.000	0.000	0.000
357	B	516	HOH	0	-0.017	-0.019	27.082	-0.007	-0.007	0.000	0.000	0.000	0.000
358	B	517	HOH	0	-0.003	-0.005	40.436	0.081	0.081	0.000	0.000	0.000	0.000
359	B	518	HOH	0	0.012	-0.022	37.877	0.001	0.001	0.000	0.000	0.000	0.000
360	B	519	HOH	0	-0.041	-0.032	38.737	0.080	0.080	0.000	0.000	0.000	0.000
361	B	520	HOH	0	-0.028	-0.024	39.615	0.027	0.027	0.000	0.000	0.000	0.000
362	B	521	HOH	0	0.029	0.022	36.111	-0.090	-0.090	0.000	0.000	0.000	0.000
363	B	522	HOH	0	0.017	0.009	33.889	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	523	HOH	0	-0.053	-0.044	32.697	0.145	0.145	0.000	0.000	0.000	0.000
365	B	524	HOH	0	-0.047	-0.033	39.711	0.086	0.086	0.000	0.000	0.000	0.000
366	B	525	HOH	0	-0.012	-0.011	27.093	0.000	0.000	0.000	0.000	0.000	0.000
367	B	526	HOH	0	-0.014	-0.011	33.342	0.106	0.106	0.000	0.000	0.000	0.000
368	B	527	HOH	0	-0.013	-0.014	35.941	-0.104	-0.104	0.000	0.000	0.000	0.000
369	B	528	HOH	0	-0.041	-0.033	36.719	-0.043	-0.043	0.000	0.000	0.000	0.000
370	B	529	HOH	0	-0.009	-0.010	37.816	0.058	0.058	0.000	0.000	0.000	0.000
371	B	530	HOH	0	-0.017	-0.016	38.169	-0.099	-0.099	0.000	0.000	0.000	0.000
372	B	531	HOH	0	-0.050	-0.051	26.004	0.219	0.219	0.000	0.000	0.000	0.000
373	B	532	HOH	0	-0.041	-0.028	40.809	0.084	0.084	0.000	0.000	0.000	0.000
374	B	533	HOH	0	-0.024	-0.022	31.972	-0.159	-0.159	0.000	0.000	0.000	0.000
375	B	534	HOH	0	-0.041	-0.033	47.033	-0.019	-0.019	0.000	0.000	0.000	0.000
376	B	535	HOH	0	-0.003	0.004	38.220	-0.118	-0.118	0.000	0.000	0.000	0.000
377	B	536	HOH	0	-0.021	-0.037	19.249	-0.119	-0.119	0.000	0.000	0.000	0.000
378	B	537	HOH	0	-0.033	-0.026	31.388	-0.100	-0.100	0.000	0.000	0.000	0.000
379	B	538	HOH	0	-0.005	-0.007	24.185	-0.143	-0.143	0.000	0.000	0.000	0.000
380	B	539	HOH	0	-0.021	-0.019	40.079	-0.060	-0.060	0.000	0.000	0.000	0.000
381	B	540	HOH	0	-0.018	-0.027	23.462	0.273	0.273	0.000	0.000	0.000	0.000
382	B	541	HOH	0	-0.051	-0.046	30.155	0.051	0.051	0.000	0.000	0.000	0.000
383	B	542	HOH	0	-0.031	-0.024	39.527	-0.033	-0.033	0.000	0.000	0.000	0.000
384	B	543	HOH	0	-0.023	-0.021	28.111	0.109	0.109	0.000	0.000	0.000	0.000
385	B	544	HOH	0	-0.020	-0.026	37.741	0.082	0.082	0.000	0.000	0.000	0.000
386	B	545	HOH	0	0.012	-0.019	20.403	-0.060	-0.060	0.000	0.000	0.000	0.000
387	B	546	HOH	0	0.000	0.009	20.142	-0.223	-0.223	0.000	0.000	0.000	0.000
388	B	547	HOH	0	-0.017	-0.028	36.006	0.107	0.107	0.000	0.000	0.000	0.000
389	B	548	HOH	0	0.023	0.008	39.738	0.085	0.085	0.000	0.000	0.000	0.000
390	B	549	HOH	0	-0.019	-0.014	19.594	0.091	0.091	0.000	0.000	0.000	0.000
391	B	550	HOH	0	-0.040	-0.039	27.276	-0.113	-0.113	0.000	0.000	0.000	0.000
392	B	551	HOH	0	0.006	0.004	13.252	-0.836	-0.836	0.000	0.000	0.000	0.000
393	B	552	HOH	0	0.005	0.006	40.132	0.030	0.030	0.000	0.000	0.000	0.000
394	B	553	HOH	0	-0.016	-0.018	18.383	-0.403	-0.403	0.000	0.000	0.000	0.000
395	B	554	HOH	0	-0.035	-0.027	44.753	-0.042	-0.042	0.000	0.000	0.000	0.000
396	B	555	HOH	0	-0.017	-0.021	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	556	HOH	0	0.027	0.011	39.667	-0.085	-0.085	0.000	0.000	0.000	0.000
398	B	557	HOH	0	-0.012	-0.015	26.706	0.164	0.164	0.000	0.000	0.000	0.000
399	B	558	HOH	0	-0.018	-0.027	16.703	-0.514	-0.514	0.000	0.000	0.000	0.000
400	B	559	HOH	0	0.011	0.002	28.759	-0.065	-0.065	0.000	0.000	0.000	0.000
401	B	560	HOH	0	-0.005	0.002	16.663	-0.492	-0.492	0.000	0.000	0.000	0.000
402	B	561	HOH	0	-0.027	-0.031	44.174	-0.039	-0.039	0.000	0.000	0.000	0.000
403	B	562	HOH	0	0.003	-0.003	39.095	0.022	0.022	0.000	0.000	0.000	0.000
404	B	563	HOH	0	-0.019	-0.020	27.950	0.126	0.126	0.000	0.000	0.000	0.000
405	B	564	HOH	0	-0.004	-0.009	22.314	-0.216	-0.216	0.000	0.000	0.000	0.000
406	B	565	HOH	0	-0.013	0.000	27.284	0.108	0.108	0.000	0.000	0.000	0.000
407	B	566	HOH	0	-0.006	-0.015	43.427	-0.076	-0.076	0.000	0.000	0.000	0.000
408	B	567	HOH	0	-0.028	-0.026	38.409	-0.089	-0.089	0.000	0.000	0.000	0.000
409	B	568	HOH	0	-0.012	-0.007	26.961	0.194	0.194	0.000	0.000	0.000	0.000
410	B	569	HOH	0	-0.002	-0.011	19.208	-0.333	-0.333	0.000	0.000	0.000	0.000
411	B	570	HOH	0	0.008	0.004	40.411	-0.075	-0.075	0.000	0.000	0.000	0.000
412	B	571	HOH	0	0.021	0.005	30.725	0.060	0.060	0.000	0.000	0.000	0.000
413	B	572	HOH	0	-0.016	-0.006	14.595	-0.382	-0.382	0.000	0.000	0.000	0.000
414	B	573	HOH	0	-0.031	-0.020	36.172	-0.064	-0.064	0.000	0.000	0.000	0.000
415	B	574	HOH	0	-0.020	-0.015	36.557	0.120	0.120	0.000	0.000	0.000	0.000
416	B	575	HOH	0	-0.011	-0.012	32.665	0.010	0.010	0.000	0.000	0.000	0.000
417	B	576	HOH	0	0.011	-0.011	40.542	0.054	0.054	0.000	0.000	0.000	0.000
418	B	577	HOH	0	-0.003	-0.018	38.688	0.071	0.071	0.000	0.000	0.000	0.000
419	B	578	HOH	0	-0.003	-0.006	14.579	0.441	0.441	0.000	0.000	0.000	0.000
420	B	579	HOH	0	0.020	0.006	38.020	-0.108	-0.108	0.000	0.000	0.000	0.000
421	B	580	HOH	0	0.047	0.030	43.337	-0.087	-0.087	0.000	0.000	0.000	0.000
422	B	581	HOH	0	0.027	0.009	37.047	-0.047	-0.047	0.000	0.000	0.000	0.000
423	B	582	HOH	0	-0.020	-0.019	43.915	-0.003	-0.003	0.000	0.000	0.000	0.000
424	B	583	HOH	0	0.001	0.001	32.033	0.126	0.126	0.000	0.000	0.000	0.000
425	B	584	HOH	0	0.026	0.010	41.383	-0.070	-0.070	0.000	0.000	0.000	0.000
426	B	585	HOH	0	-0.028	-0.042	28.933	0.016	0.016	0.000	0.000	0.000	0.000
427	B	586	HOH	0	0.007	-0.009	32.673	0.051	0.051	0.000	0.000	0.000	0.000
428	B	587	HOH	0	-0.010	-0.024	13.142	-0.080	-0.080	0.000	0.000	0.000	0.000
429	B	588	HOH	0	0.013	-0.003	17.264	0.361	0.361	0.000	0.000	0.000	0.000
430	B	589	HOH	0	-0.013	-0.016	21.430	-0.015	-0.015	0.000	0.000	0.000	0.000
431	B	590	HOH	0	-0.002	-0.016	30.893	-0.103	-0.103	0.000	0.000	0.000	0.000
432	B	591	HOH	0	0.059	0.038	22.618	0.191	0.191	0.000	0.000	0.000	0.000
433	B	592	HOH	0	0.005	0.002	22.922	0.042	0.042	0.000	0.000	0.000	0.000
434	B	593	HOH	0	-0.023	-0.026	35.355	0.118	0.118	0.000	0.000	0.000	0.000
435	B	594	HOH	0	-0.007	-0.012	30.910	-0.136	-0.136	0.000	0.000	0.000	0.000
436	B	595	HOH	0	-0.001	0.006	33.060	0.088	0.088	0.000	0.000	0.000	0.000
437	B	596	HOH	0	-0.002	-0.002	21.456	0.137	0.137	0.000	0.000	0.000	0.000
438	B	597	HOH	0	0.057	0.032	39.629	-0.071	-0.071	0.000	0.000	0.000	0.000
439	B	598	HOH	0	-0.035	-0.038	42.076	0.009	0.009	0.000	0.000	0.000	0.000
440	B	599	HOH	0	-0.027	-0.023	34.716	0.079	0.079	0.000	0.000	0.000	0.000
441	B	600	HOH	0	-0.015	-0.013	34.940	-0.104	-0.104	0.000	0.000	0.000	0.000
442	B	601	HOH	0	0.003	-0.002	39.974	-0.008	-0.008	0.000	0.000	0.000	0.000
443	B	602	HOH	0	-0.012	-0.009	40.685	-0.024	-0.024	0.000	0.000	0.000	0.000
444	B	603	HOH	0	0.003	0.001	41.994	-0.033	-0.033	0.000	0.000	0.000	0.000
445	B	604	HOH	0	0.019	0.009	25.042	0.033	0.033	0.000	0.000	0.000	0.000
446	B	605	HOH	0	-0.018	-0.019	35.397	-0.128	-0.128	0.000	0.000	0.000	0.000
447	B	606	HOH	0	-0.023	-0.013	36.378	0.063	0.063	0.000	0.000	0.000	0.000
448	B	607	HOH	0	-0.009	-0.006	18.687	-0.130	-0.130	0.000	0.000	0.000	0.000
449	B	608	HOH	0	-0.020	-0.017	36.625	0.014	0.014	0.000	0.000	0.000	0.000
450	B	609	HOH	0	0.007	0.004	37.104	-0.100	-0.100	0.000	0.000	0.000	0.000
451	B	610	HOH	0	-0.005	-0.004	37.544	-0.076	-0.076	0.000	0.000	0.000	0.000
452	B	611	HOH	0	-0.003	-0.013	32.520	0.111	0.111	0.000	0.000	0.000	0.000
453	B	612	HOH	0	-0.005	-0.006	17.480	0.281	0.281	0.000	0.000	0.000	0.000
454	B	613	HOH	0	-0.023	-0.025	39.417	0.052	0.052	0.000	0.000	0.000	0.000
455	B	614	HOH	0	-0.001	-0.004	41.626	-0.059	-0.059	0.000	0.000	0.000	0.000
456	B	615	HOH	0	0.001	-0.008	40.896	-0.016	-0.016	0.000	0.000	0.000	0.000
457	B	616	HOH	0	-0.006	-0.003	41.072	-0.017	-0.017	0.000	0.000	0.000	0.000
458	B	617	HOH	0	-0.034	-0.030	28.654	-0.004	-0.004	0.000	0.000	0.000	0.000
459	B	618	HOH	0	-0.029	-0.024	29.390	-0.015	-0.015	0.000	0.000	0.000	0.000
460	B	619	HOH	0	-0.022	-0.024	41.578	-0.015	-0.015	0.000	0.000	0.000	0.000
461	B	620	HOH	0	-0.032	-0.012	39.624	0.102	0.102	0.000	0.000	0.000	0.000
462	B	621	HOH	0	-0.024	-0.013	29.458	-0.172	-0.172	0.000	0.000	0.000	0.000
463	B	622	HOH	0	0.012	0.007	39.091	-0.058	-0.058	0.000	0.000	0.000	0.000
464	B	623	HOH	0	-0.034	-0.038	14.055	0.062	0.062	0.000	0.000	0.000	0.000
465	B	624	HOH	0	0.003	-0.003	16.285	-0.262	-0.262	0.000	0.000	0.000	0.000
466	B	625	HOH	0	0.012	0.004	35.961	0.048	0.048	0.000	0.000	0.000	0.000
467	B	626	HOH	0	0.010	-0.002	23.399	-0.025	-0.025	0.000	0.000	0.000	0.000
468	B	627	HOH	0	-0.023	-0.023	24.720	0.202	0.202	0.000	0.000	0.000	0.000
469	B	628	HOH	0	0.025	0.021	42.081	-0.082	-0.082	0.000	0.000	0.000	0.000
470	B	629	HOH	0	-0.024	-0.026	41.956	0.032	0.032	0.000	0.000	0.000	0.000
471	B	630	HOH	0	-0.022	-0.021	30.837	0.146	0.146	0.000	0.000	0.000	0.000
472	B	631	HOH	0	0.012	0.003	29.125	0.199	0.199	0.000	0.000	0.000	0.000
473	B	632	HOH	0	-0.024	-0.027	38.843	0.035	0.035	0.000	0.000	0.000	0.000
474	B	633	HOH	0	0.024	0.017	38.666	-0.046	-0.046	0.000	0.000	0.000	0.000
475	B	634	HOH	0	-0.022	-0.019	29.330	-0.162	-0.162	0.000	0.000	0.000	0.000
476	B	635	HOH	0	0.004	0.000	15.731	-0.282	-0.282	0.000	0.000	0.000	0.000
477	B	636	HOH	0	-0.028	-0.021	20.886	0.103	0.103	0.000	0.000	0.000	0.000
478	B	637	HOH	0	-0.005	-0.017	33.927	0.034	0.034	0.000	0.000	0.000	0.000
479	B	638	HOH	0	-0.031	-0.026	41.970	0.021	0.021	0.000	0.000	0.000	0.000
480	B	639	HOH	0	0.005	-0.004	31.667	0.052	0.052	0.000	0.000	0.000	0.000
481	B	640	HOH	0	0.032	0.013	19.955	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:251:ALA )