FMO DATABASE

FMODB ID: P5N4Z

Calculation Name: 3PQA-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PQA

Chain ID: A

ChEMBL ID:

UniProt ID: Q58806

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	724
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-10147279.153877
FMO2-HF: Nuclear repulsion	9950585.244472
FMO2-HF: Total energy	-196693.909405
FMO2-MP2: Total energy	-197262.10394

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:8:ACE)

Summations of interaction energy for fragment #1(A:8:ACE)

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.
6.521	-2.413	18.794	-5.936	-3.922	-0.023

Interaction energy analysis for fragmet #1(A:8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.022

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	10	ASN	0	0.013	-0.013	3.779	1.045	1.904	-0.017	-0.359	-0.483	0.000
4	A	11	ARG	1	0.751	0.864	5.862	0.868	0.868	0.000	0.000	0.000	0.000
5	A	12	GLU	-1	-0.935	-0.971	6.814	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	13	ASP	-1	-0.766	-0.871	7.587	-0.251	-0.251	0.000	0.000	0.000	0.000
7	A	14	MET	0	-0.056	-0.027	8.352	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	15	ASP	-1	-0.737	-0.833	10.855	0.117	0.117	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.025	0.009	10.903	0.054	0.054	0.000	0.000	0.000	0.000
10	A	17	ILE	0	0.044	0.021	13.773	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	18	ASN	0	0.106	0.098	17.536	0.026	0.026	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.007	0.020	19.832	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	20	TYR	0	0.004	0.014	22.468	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.022	-0.032	23.468	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.042	-0.023	22.532	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.959	-0.962	21.617	0.060	0.060	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.015	-0.016	15.670	0.023	0.023	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.056	-0.020	15.267	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.923	0.954	10.164	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.881	0.955	10.921	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	28	ILE	0	-0.001	0.002	6.216	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	29	PRO	0	-0.029	-0.002	2.679	-0.581	-0.234	0.475	-0.319	-0.504	-0.001
23	A	30	ALA	0	-0.005	-0.004	4.950	0.478	0.584	-0.001	-0.002	-0.101	0.000
24	A	31	LEU	0	-0.008	-0.009	2.591	-0.286	-0.178	0.613	-0.322	-0.398	-0.001
25	A	32	SER	0	0.005	0.032	6.557	0.042	0.042	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.897	0.910	9.744	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.961	-0.980	12.028	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.722	-0.824	6.905	-0.556	-0.556	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.012	-0.007	8.053	0.038	0.038	0.000	0.000	0.000	0.000
30	A	37	LYS	1	0.896	0.953	9.075	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.874	-0.920	9.440	-0.508	-0.508	0.000	0.000	0.000	0.000
32	A	39	ALA	0	-0.007	-0.015	6.546	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	40	ILE	0	-0.031	-0.017	8.524	0.023	0.023	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.780	-0.856	11.811	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.056	-0.027	9.894	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.017	-0.004	11.432	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.755	-0.784	12.733	0.007	0.007	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.939	0.974	14.630	0.133	0.133	0.000	0.000	0.000	0.000
39	A	46	TYR	0	-0.025	0.006	12.725	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.867	0.932	16.933	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.846	-0.876	19.140	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.001	-0.003	18.907	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	MET	0	0.002	0.006	17.188	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.866	0.935	20.082	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.028	-0.020	23.296	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.022	0.010	20.092	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	PRO	0	0.041	0.012	23.963	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.078	0.044	25.830	0.005	0.005	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.008	-0.012	27.052	0.006	0.006	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.862	0.938	22.285	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.876	0.929	21.934	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	59	TYR	0	0.011	0.037	23.042	0.008	0.008	0.000	0.000	0.000	0.000
53	A	60	ASN	0	-0.016	-0.020	24.462	0.007	0.007	0.000	0.000	0.000	0.000
54	A	61	ILE	0	0.022	0.020	18.114	0.000	0.000	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.012	0.014	19.786	0.011	0.011	0.000	0.000	0.000	0.000
56	A	63	MET	0	0.020	0.015	21.513	0.009	0.009	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.026	-0.005	19.639	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.060	0.029	16.428	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.016	0.013	18.899	0.006	0.006	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.849	0.926	21.849	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.041	0.022	16.515	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.029	0.025	17.525	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.919	0.969	19.686	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	71	GLU	-1	-0.873	-0.940	22.133	0.050	0.050	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.845	0.935	14.459	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.882	0.955	20.201	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.758	-0.865	22.000	0.099	0.099	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.897	-0.949	18.146	0.096	0.096	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.009	-0.005	15.515	0.017	0.017	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.003	0.000	18.470	0.017	0.017	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.913	0.937	20.761	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.000	0.013	14.273	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.007	0.006	17.514	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.008	0.013	19.260	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	ILE	0	-0.039	-0.027	18.704	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.734	-0.836	14.201	0.364	0.364	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.069	0.035	17.693	0.006	0.006	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.038	0.043	19.598	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.782	0.895	22.307	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	87	PRO	0	0.012	0.016	24.171	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	88	ILE	0	0.037	0.024	24.363	0.007	0.007	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.937	0.975	26.608	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.045	0.025	27.084	0.009	0.009	0.000	0.000	0.000	0.000
84	A	91	ALA	0	0.008	0.021	22.541	0.008	0.008	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.714	0.805	23.491	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	93	VAL	0	0.004	0.008	25.617	0.001	0.001	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.726	-0.857	19.770	0.234	0.234	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.006	0.003	20.301	0.008	0.008	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.844	-0.918	22.270	0.096	0.096	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.868	0.942	24.357	-0.125	-0.125	0.000	0.000	0.000	0.000
91	A	98	SER	0	0.000	0.006	19.728	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.022	-0.008	21.828	0.000	0.000	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.011	0.009	23.361	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	101	THR	0	0.015	0.008	22.148	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	102	PHE	0	0.048	0.013	16.385	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.942	0.965	22.415	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.026	-0.007	25.885	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.038	0.022	23.339	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.004	-0.003	25.094	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	107	PHE	0	-0.027	-0.030	26.248	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	108	TYR	0	0.074	0.038	28.184	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.053	0.003	25.106	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.841	0.915	28.138	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.785	-0.873	31.495	0.044	0.044	0.000	0.000	0.000	0.000
105	A	112	HIS	0	0.003	0.042	30.745	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.788	0.887	32.717	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.718	-0.847	34.058	0.055	0.055	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.825	-0.891	36.678	0.043	0.043	0.000	0.000	0.000	0.000
109	A	116	VAL	0	-0.012	-0.024	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.003	0.009	42.225	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.041	0.037	45.531	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	119	SER	0	-0.012	-0.015	48.832	0.000	0.000	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.848	-0.907	50.800	0.018	0.018	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.888	-0.947	53.215	0.016	0.016	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.931	0.961	48.093	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.030	-0.002	44.224	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.006	0.002	42.787	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	PHE	0	-0.010	-0.004	37.757	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.027	0.021	36.133	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.862	0.922	30.229	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.828	0.918	29.308	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.727	-0.841	27.546	0.040	0.040	0.000	0.000	0.000	0.000
123	A	130	PRO	0	0.014	0.025	22.274	0.003	0.003	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.016	0.030	21.017	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.009	0.001	20.701	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.016	-0.017	14.504	0.008	0.008	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.005	-0.001	16.430	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.030	0.003	14.005	0.040	0.040	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.049	-0.018	13.521	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	137	ILE	0	0.009	0.003	12.985	0.100	0.100	0.000	0.000	0.000	0.000
131	A	138	THR	0	0.023	0.005	13.925	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	139	PRO	0	0.031	0.027	15.290	0.039	0.039	0.000	0.000	0.000	0.000
133	A	140	PHE	0	0.050	0.006	16.652	0.034	0.034	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.012	-0.003	17.639	0.015	0.015	0.000	0.000	0.000	0.000
135	A	142	PHE	0	-0.017	-0.019	20.204	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	143	PRO	0	0.002	0.023	14.873	0.007	0.007	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.054	0.032	15.571	0.044	0.044	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.027	-0.048	17.029	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.013	0.003	19.044	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.045	0.010	14.313	0.026	0.026	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.031	-0.011	16.246	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	149	HIS	0	-0.039	-0.017	18.458	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.805	0.932	16.790	-0.271	-0.271	0.000	0.000	0.000	0.000
144	A	151	ILE	0	0.011	-0.012	12.926	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.017	0.000	16.653	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	153	PRO	0	0.013	0.003	19.862	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.073	0.050	17.418	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.008	-0.001	15.704	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.025	-0.018	19.280	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.040	-0.022	22.297	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.039	0.020	21.535	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	159	ASN	0	-0.016	-0.012	18.361	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	160	VAL	0	-0.015	0.015	13.322	0.007	0.007	0.000	0.000	0.000	0.000
154	A	161	ILE	0	-0.033	-0.014	11.750	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.003	0.009	9.736	0.028	0.028	0.000	0.000	0.000	0.000
156	A	163	HIS	0	0.038	0.021	8.968	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	164	HIS	1	0.810	0.915	8.364	-0.545	-0.545	0.000	0.000	0.000	0.000
158	A	165	PRO	0	-0.016	0.000	8.382	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.012	-0.022	10.942	0.034	0.034	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.088	0.014	11.207	0.103	0.103	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.965	0.985	12.193	-0.270	-0.270	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.033	0.028	14.237	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	170	PRO	0	-0.010	0.024	9.208	0.020	0.020	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.043	0.017	10.066	0.108	0.108	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.024	-0.002	11.125	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	CYS	0	-0.028	0.002	10.111	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	174	ILE	0	0.057	0.034	5.668	0.055	0.055	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.798	-0.883	7.981	0.136	0.136	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.020	0.008	11.101	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.038	0.023	7.168	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.926	0.972	8.097	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.041	-0.004	10.105	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	180	ILE	0	0.002	-0.008	11.487	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	181	GLU	-1	-0.859	-0.903	8.611	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.026	-0.015	11.897	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	183	ALA	0	-0.001	0.019	14.955	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.014	-0.012	12.571	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.934	0.967	12.763	0.126	0.126	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.917	0.985	16.977	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	187	TYR	0	-0.034	-0.022	19.707	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	188	ASN	0	-0.030	-0.013	19.868	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.018	0.006	16.557	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	190	PRO	0	0.024	0.019	15.240	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.030	0.003	10.129	0.028	0.028	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.051	0.035	10.017	0.058	0.058	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.041	-0.015	11.094	0.038	0.038	0.000	0.000	0.000	0.000
187	A	194	TYR	0	-0.028	-0.034	8.483	0.058	0.058	0.000	0.000	0.000	0.000
188	A	195	ASN	0	-0.029	-0.014	6.643	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.006	0.016	5.083	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.012	-0.011	3.692	1.147	1.669	0.009	-0.154	-0.377	-0.001
191	A	198	THR	0	0.022	0.012	4.073	-0.373	-0.192	0.000	-0.092	-0.089	0.000
192	A	199	GLY	0	0.046	0.016	5.704	-0.139	-0.139	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.041	0.022	8.198	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.040	0.019	11.905	0.025	0.025	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.949	-0.984	13.758	0.156	0.156	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.034	-0.018	11.638	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.004	-0.006	7.897	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.013	0.003	10.968	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	206	ASP	-1	-0.745	-0.858	13.378	0.128	0.128	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.703	-0.833	12.541	0.094	0.094	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.045	-0.013	10.122	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.002	-0.015	14.214	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.000	-0.009	17.628	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	211	ASN	0	-0.043	-0.010	15.148	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.919	-0.968	17.786	0.064	0.064	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.761	0.868	16.712	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.008	0.025	15.012	0.003	0.003	0.000	0.000	0.000	0.000
208	A	215	ASN	0	-0.026	-0.007	17.762	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	216	MET	0	-0.012	-0.001	19.393	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	217	ILE	0	-0.002	0.027	17.425	0.026	0.026	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.022	-0.016	18.209	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	219	PHE	0	-0.015	-0.014	17.900	0.041	0.041	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.028	0.023	19.011	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	221	GLY	0	0.012	0.000	19.515	0.034	0.034	0.000	0.000	0.000	0.000
215	A	222	SER	0	0.033	0.035	21.626	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	223	SER	0	0.154	0.046	24.099	0.009	0.009	0.000	0.000	0.000	0.000
217	A	224	LYS	1	0.981	1.016	24.502	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.011	0.001	19.696	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.070	0.024	23.150	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.856	-0.932	24.406	0.086	0.086	0.000	0.000	0.000	0.000
221	A	228	LEU	0	0.014	0.006	23.238	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.008	0.011	19.751	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.070	-0.039	23.287	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.899	0.959	26.550	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	232	LYS	1	0.876	0.955	20.886	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	233	ALA	0	0.003	0.016	21.977	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.023	0.016	23.015	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	235	PHE	0	-0.049	-0.023	25.791	0.001	0.001	0.000	0.000	0.000	0.000
229	A	236	LYS	1	0.823	0.916	19.021	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.844	0.928	24.047	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	238	ILE	0	0.003	-0.012	23.034	0.016	0.016	0.000	0.000	0.000	0.000
232	A	239	ALA	0	0.018	0.024	22.902	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.048	-0.029	22.611	0.020	0.020	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.787	-0.894	23.461	0.128	0.128	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.057	-0.022	24.039	0.018	0.018	0.000	0.000	0.000	0.000
236	A	243	GLY	0	0.077	0.040	26.295	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.000	-0.004	28.508	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	245	VAL	0	-0.008	0.023	32.160	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	ASN	0	-0.017	-0.010	31.947	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	247	PRO	0	0.012	0.034	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	ASN	0	-0.001	-0.015	37.613	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	ILE	0	0.034	0.018	41.576	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	VAL	0	0.002	-0.007	45.327	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	LEU	0	0.025	0.011	47.857	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.928	0.949	51.241	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.775	-0.848	53.463	0.037	0.037	0.000	0.000	0.000	0.000
247	A	254	ALA	0	-0.005	0.020	49.257	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.885	-0.936	49.471	0.039	0.039	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.086	0.014	48.924	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.016	0.008	48.166	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	LYS	1	0.904	0.961	45.876	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	259	ALA	0	0.086	0.056	44.310	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.016	0.017	43.495	0.003	0.003	0.000	0.000	0.000	0.000
254	A	261	ASN	0	0.019	0.009	42.347	0.002	0.002	0.000	0.000	0.000	0.000
255	A	262	ALA	0	0.009	0.015	39.934	0.003	0.003	0.000	0.000	0.000	0.000
256	A	263	LEU	0	0.043	0.010	38.688	0.005	0.005	0.000	0.000	0.000	0.000
257	A	264	ILE	0	-0.056	0.000	38.348	0.003	0.003	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.932	0.980	35.500	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.019	-0.003	34.297	0.006	0.006	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.029	-0.014	34.194	0.004	0.004	0.000	0.000	0.000	0.000
261	A	268	PHE	0	0.042	0.010	33.547	0.003	0.003	0.000	0.000	0.000	0.000
262	A	269	ILE	0	0.054	0.055	29.310	0.006	0.006	0.000	0.000	0.000	0.000
263	A	270	TYR	0	-0.123	-0.080	21.884	0.011	0.011	0.000	0.000	0.000	0.000
264	A	271	ALA	0	0.006	0.008	27.636	0.007	0.007	0.000	0.000	0.000	0.000
265	A	272	GLY	0	0.069	0.048	29.980	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLN	0	-0.037	0.035	24.571	0.007	0.007	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.012	-0.021	25.361	0.019	0.019	0.000	0.000	0.000	0.000
268	A	275	CYS	0	0.018	0.110	26.184	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	276	ILE	0	0.019	0.019	27.866	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	277	SER	0	-0.003	0.016	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	278	VAL	0	-0.032	-0.004	32.268	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	GLY	0	0.053	0.033	35.378	0.002	0.002	0.000	0.000	0.000	0.000
273	A	280	MET	0	-0.002	0.007	36.198	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	ILE	0	-0.015	-0.003	39.989	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.014	0.006	42.892	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.007	-0.003	46.095	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	ASP	-1	-0.719	-0.851	49.047	0.034	0.034	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.769	-0.868	52.670	0.033	0.033	0.000	0.000	0.000	0.000
279	A	286	SER	0	-0.051	-0.001	55.020	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	ILE	0	-0.087	-0.048	51.442	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	288	ALA	0	0.021	0.020	51.574	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.854	-0.920	51.577	0.034	0.034	0.000	0.000	0.000	0.000
283	A	290	LYS	1	0.898	0.938	52.883	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	291	PHE	0	0.042	0.016	44.463	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	ILE	0	0.031	0.016	47.913	0.002	0.002	0.000	0.000	0.000	0.000
286	A	293	GLU	-1	-0.978	-0.973	48.183	0.034	0.034	0.000	0.000	0.000	0.000
287	A	294	MET	0	-0.075	-0.029	48.820	0.000	0.000	0.000	0.000	0.000	0.000
288	A	295	PHE	0	0.060	0.017	40.172	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	VAL	0	0.049	0.020	44.213	0.002	0.002	0.000	0.000	0.000	0.000
290	A	297	ASN	0	-0.034	-0.028	45.027	0.001	0.001	0.000	0.000	0.000	0.000
291	A	298	LYS	1	0.885	0.951	43.178	-0.045	-0.045	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.071	0.033	40.629	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	LYS	1	0.917	0.959	40.751	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	301	VAL	0	-0.071	-0.030	42.307	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	302	LEU	0	0.003	0.032	36.766	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	ASN	0	-0.049	-0.029	36.280	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	304	VAL	0	0.026	0.012	33.431	0.005	0.005	0.000	0.000	0.000	0.000
298	A	305	GLY	0	0.015	0.007	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	306	ASN	0	0.042	0.018	27.551	0.015	0.015	0.000	0.000	0.000	0.000
300	A	307	PRO	0	0.021	0.038	24.867	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	308	LEU	0	-0.014	-0.015	23.446	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	ASP	-1	-0.806	-0.871	27.147	0.051	0.051	0.000	0.000	0.000	0.000
303	A	310	GLU	-1	-0.775	-0.906	30.359	0.076	0.076	0.000	0.000	0.000	0.000
304	A	311	LYS	1	0.874	0.939	32.362	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.091	-0.055	30.434	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	313	ASP	-1	-0.750	-0.856	32.137	0.069	0.069	0.000	0.000	0.000	0.000
307	A	314	VAL	0	-0.012	0.007	31.242	0.007	0.007	0.000	0.000	0.000	0.000
308	A	315	GLY	0	0.012	0.004	27.877	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	316	PRO	0	-0.026	-0.017	25.042	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	317	LEU	0	0.005	0.015	26.105	0.010	0.010	0.000	0.000	0.000	0.000
311	A	318	ILE	0	-0.042	-0.022	18.857	0.000	0.000	0.000	0.000	0.000	0.000
312	A	319	SER	0	0.041	0.025	21.159	0.013	0.013	0.000	0.000	0.000	0.000
313	A	320	VAL	0	0.039	0.011	23.079	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.850	-0.925	22.952	0.115	0.115	0.000	0.000	0.000	0.000
315	A	322	HIS	0	-0.042	0.006	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	323	ALA	0	0.023	0.011	26.445	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.957	-0.989	28.986	0.070	0.070	0.000	0.000	0.000	0.000
318	A	325	TRP	0	-0.044	-0.014	29.114	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	326	VAL	0	0.008	-0.005	29.886	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	327	GLU	-1	-0.880	-0.943	32.449	0.057	0.057	0.000	0.000	0.000	0.000
321	A	328	LYS	1	1.002	1.010	32.353	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.001	0.014	33.420	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	330	VAL	0	-0.024	-0.014	36.388	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	331	GLU	-1	-0.945	-0.974	38.630	0.048	0.048	0.000	0.000	0.000	0.000
325	A	332	LYS	1	0.916	0.966	39.459	-0.051	-0.051	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.003	-0.005	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	334	ILE	0	-0.032	-0.023	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	335	ASP	-1	-0.928	-0.954	44.247	0.040	0.040	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.910	-0.949	43.016	0.049	0.049	0.000	0.000	0.000	0.000
330	A	337	GLY	0	0.006	0.015	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	338	GLY	0	-0.020	0.011	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.935	0.966	46.523	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	340	LEU	0	0.000	-0.007	42.193	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	LEU	0	-0.064	-0.036	45.015	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	LEU	0	-0.048	-0.032	41.546	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.033	0.022	40.116	0.002	0.002	0.000	0.000	0.000	0.000
337	A	344	GLY	0	-0.001	-0.013	38.908	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.888	0.969	37.651	-0.051	-0.051	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.896	0.932	30.950	-0.066	-0.066	0.000	0.000	0.000	0.000
340	A	347	ASP	-1	-0.989	-0.992	33.213	0.054	0.054	0.000	0.000	0.000	0.000
341	A	348	LYS	1	0.946	0.972	28.517	-0.062	-0.062	0.000	0.000	0.000	0.000
342	A	349	ALA	0	0.060	0.041	25.995	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	LEU	0	-0.073	-0.015	27.997	0.006	0.006	0.000	0.000	0.000	0.000
344	A	351	PHE	0	0.019	0.008	30.486	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	352	TYR	0	0.005	-0.011	32.593	0.000	0.000	0.000	0.000	0.000	0.000
346	A	353	PRO	0	0.017	0.021	35.503	0.001	0.001	0.000	0.000	0.000	0.000
347	A	354	THR	0	0.010	0.001	37.190	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	355	ILE	0	-0.025	0.004	39.020	0.002	0.002	0.000	0.000	0.000	0.000
349	A	356	LEU	0	0.029	0.010	40.520	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	357	GLU	-1	-0.841	-0.875	43.958	0.040	0.040	0.000	0.000	0.000	0.000
351	A	358	VAL	0	-0.018	-0.011	43.303	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	359	ASP	-1	-0.783	-0.841	46.570	0.042	0.042	0.000	0.000	0.000	0.000
353	A	360	ARG	1	0.929	0.915	45.709	-0.042	-0.042	0.000	0.000	0.000	0.000
354	A	361	ASP	-1	-0.936	-0.962	44.958	0.045	0.045	0.000	0.000	0.000	0.000
355	A	362	ASN	0	-0.009	0.009	42.142	0.004	0.004	0.000	0.000	0.000	0.000
356	A	363	ILE	0	0.008	-0.007	37.703	0.003	0.003	0.000	0.000	0.000	0.000
357	A	364	LEU	0	-0.007	-0.004	37.258	0.005	0.005	0.000	0.000	0.000	0.000
358	A	365	CYS	0	-0.055	-0.007	38.137	0.003	0.003	0.000	0.000	0.000	0.000
359	A	366	LYS	1	0.921	0.967	38.177	-0.056	-0.056	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.068	-0.037	33.206	0.004	0.004	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.835	-0.910	28.632	0.128	0.128	0.000	0.000	0.000	0.000
362	A	369	THR	0	0.022	-0.016	30.512	0.008	0.008	0.000	0.000	0.000	0.000
363	A	370	PHE	0	-0.057	-0.019	23.704	0.010	0.010	0.000	0.000	0.000	0.000
364	A	371	ALA	0	0.066	0.022	28.239	0.006	0.006	0.000	0.000	0.000	0.000
365	A	372	PRO	0	-0.010	0.030	30.872	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	373	VAL	0	0.039	0.003	33.684	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	374	ILE	0	-0.032	-0.012	36.108	0.002	0.002	0.000	0.000	0.000	0.000
368	A	375	PRO	0	0.016	0.031	38.428	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	376	ILE	0	-0.036	-0.031	41.610	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	ILE	0	0.000	0.008	44.561	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	378	ARG	1	0.762	0.855	47.285	-0.036	-0.036	0.000	0.000	0.000	0.000
372	A	379	THR	0	0.004	-0.007	49.310	0.000	0.000	0.000	0.000	0.000	0.000
373	A	380	ASN	0	0.006	0.016	52.175	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	381	GLU	-1	-0.720	-0.861	52.532	0.038	0.038	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.936	-0.973	52.210	0.037	0.037	0.000	0.000	0.000	0.000
376	A	383	GLU	-1	-0.853	-0.913	51.304	0.036	0.036	0.000	0.000	0.000	0.000
377	A	384	MET	0	-0.086	-0.025	48.161	0.002	0.002	0.000	0.000	0.000	0.000
378	A	385	ILE	0	0.000	0.003	46.666	0.003	0.003	0.000	0.000	0.000	0.000
379	A	386	ASP	-1	-0.863	-0.936	46.064	0.045	0.045	0.000	0.000	0.000	0.000
380	A	387	ILE	0	-0.034	-0.011	44.363	0.002	0.002	0.000	0.000	0.000	0.000
381	A	388	ALA	0	-0.005	0.011	42.548	0.003	0.003	0.000	0.000	0.000	0.000
382	A	389	ASN	0	0.019	0.011	41.278	0.007	0.007	0.000	0.000	0.000	0.000
383	A	390	SER	0	-0.051	-0.025	42.343	0.001	0.001	0.000	0.000	0.000	0.000
384	A	391	THR	0	-0.028	-0.025	37.452	0.002	0.002	0.000	0.000	0.000	0.000
385	A	392	GLU	-1	-0.986	-1.003	35.536	0.073	0.073	0.000	0.000	0.000	0.000
386	A	393	TYR	0	-0.018	-0.020	30.895	0.007	0.007	0.000	0.000	0.000	0.000
387	A	394	GLY	0	0.117	0.041	33.963	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	395	LEU	0	-0.018	-0.001	29.182	0.000	0.000	0.000	0.000	0.000	0.000
389	A	396	HIS	0	-0.063	-0.027	33.147	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	397	SER	0	0.050	0.038	35.453	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	398	ALA	0	-0.020	-0.012	39.049	0.001	0.001	0.000	0.000	0.000	0.000
392	A	399	ILE	0	0.006	0.011	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	400	PHE	0	-0.023	-0.003	41.523	0.000	0.000	0.000	0.000	0.000	0.000
394	A	401	THR	0	0.003	-0.026	46.827	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	402	ASN	0	0.034	0.057	49.874	0.003	0.003	0.000	0.000	0.000	0.000
396	A	403	ASP	-1	-0.843	-0.910	52.653	0.033	0.033	0.000	0.000	0.000	0.000
397	A	404	ILE	0	0.063	0.021	52.625	0.001	0.001	0.000	0.000	0.000	0.000
398	A	405	ASN	0	0.037	0.037	52.596	0.001	0.001	0.000	0.000	0.000	0.000
399	A	406	LYS	1	0.847	0.919	52.505	-0.034	-0.034	0.000	0.000	0.000	0.000
400	A	407	SER	0	-0.028	-0.018	48.386	0.002	0.002	0.000	0.000	0.000	0.000
401	A	408	LEU	0	0.005	-0.005	48.154	0.002	0.002	0.000	0.000	0.000	0.000
402	A	409	LYS	1	0.953	0.996	49.098	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	410	PHE	0	-0.003	-0.023	46.596	0.001	0.001	0.000	0.000	0.000	0.000
404	A	411	ALA	0	-0.039	-0.022	44.506	0.002	0.002	0.000	0.000	0.000	0.000
405	A	412	GLU	-1	-0.958	-0.964	44.234	0.044	0.044	0.000	0.000	0.000	0.000
406	A	413	ASN	0	0.007	0.008	45.685	0.001	0.001	0.000	0.000	0.000	0.000
407	A	414	LEU	0	-0.001	0.014	42.060	0.000	0.000	0.000	0.000	0.000	0.000
408	A	415	GLU	-1	-0.886	-0.945	40.737	0.057	0.057	0.000	0.000	0.000	0.000
409	A	416	PHE	0	-0.058	-0.040	36.497	0.004	0.004	0.000	0.000	0.000	0.000
410	A	417	GLY	0	0.000	0.027	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	418	GLY	0	-0.019	-0.015	35.457	0.000	0.000	0.000	0.000	0.000	0.000
412	A	419	VAL	0	0.020	0.010	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	420	VAL	0	-0.054	-0.018	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	421	ILE	0	0.020	0.002	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	422	ASN	0	-0.047	-0.043	43.518	0.000	0.000	0.000	0.000	0.000	0.000
416	A	423	ASP	-1	-0.817	-0.896	38.258	0.070	0.070	0.000	0.000	0.000	0.000
417	A	424	SER	0	-0.026	-0.037	36.781	0.001	0.001	0.000	0.000	0.000	0.000
418	A	425	SER	0	0.034	-0.005	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	426	LEU	0	-0.014	0.011	30.132	0.005	0.005	0.000	0.000	0.000	0.000
420	A	427	PHE	0	-0.040	-0.010	32.096	0.007	0.007	0.000	0.000	0.000	0.000
421	A	428	ARG	1	0.911	0.931	24.793	-0.144	-0.144	0.000	0.000	0.000	0.000
422	A	429	GLN	0	-0.010	0.001	31.036	0.001	0.001	0.000	0.000	0.000	0.000
423	A	430	ASP	-1	-0.713	-0.867	26.175	0.142	0.142	0.000	0.000	0.000	0.000
424	A	431	ASN	0	-0.043	0.011	28.728	0.007	0.007	0.000	0.000	0.000	0.000
425	A	432	MET	0	0.018	0.044	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	433	PRO	0	0.007	0.009	30.929	0.008	0.008	0.000	0.000	0.000	0.000
427	A	434	PHE	0	-0.024	-0.022	26.576	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	435	GLY	0	0.069	0.034	28.844	0.008	0.008	0.000	0.000	0.000	0.000
429	A	436	GLY	0	0.004	-0.004	30.073	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	437	VAL	0	-0.015	0.021	31.981	0.001	0.001	0.000	0.000	0.000	0.000
431	A	438	LYS	1	0.872	0.934	33.830	-0.061	-0.061	0.000	0.000	0.000	0.000
432	A	439	LYS	1	0.864	0.934	31.628	-0.080	-0.080	0.000	0.000	0.000	0.000
433	A	440	SER	0	-0.006	-0.021	30.080	0.005	0.005	0.000	0.000	0.000	0.000
434	A	441	GLY	0	-0.050	-0.020	27.965	0.010	0.010	0.000	0.000	0.000	0.000
435	A	442	LEU	0	-0.034	0.006	27.336	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	443	GLY	0	0.090	0.056	27.173	0.011	0.011	0.000	0.000	0.000	0.000
437	A	444	ARG	1	0.783	0.897	28.661	-0.097	-0.097	0.000	0.000	0.000	0.000
438	A	445	GLU	-1	-0.696	-0.753	22.001	0.215	0.215	0.000	0.000	0.000	0.000
439	A	446	GLY	0	0.009	0.008	25.663	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	447	VAL	0	-0.002	-0.023	23.995	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	448	LYS	1	0.893	0.924	26.182	-0.068	-0.068	0.000	0.000	0.000	0.000
442	A	449	TYR	0	0.022	0.022	28.807	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	450	ALA	0	0.102	0.054	23.290	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	451	MET	0	-0.077	-0.041	24.820	0.002	0.002	0.000	0.000	0.000	0.000
445	A	452	GLU	-1	-0.746	-0.775	25.849	0.071	0.071	0.000	0.000	0.000	0.000
446	A	453	GLU	-1	-0.785	-0.886	25.088	0.105	0.105	0.000	0.000	0.000	0.000
447	A	454	MET	0	-0.080	-0.026	19.566	0.003	0.003	0.000	0.000	0.000	0.000
448	A	455	SER	0	-0.019	-0.025	23.602	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	456	ASN	0	0.030	0.018	26.317	0.003	0.003	0.000	0.000	0.000	0.000
450	A	457	ILE	0	0.039	0.016	29.041	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	458	LYS	1	0.817	0.916	31.954	-0.038	-0.038	0.000	0.000	0.000	0.000
452	A	459	THR	0	0.032	0.004	34.277	0.001	0.001	0.000	0.000	0.000	0.000
453	A	460	ILE	0	-0.043	-0.012	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	461	ILE	0	0.025	0.008	39.797	0.000	0.000	0.000	0.000	0.000	0.000
455	A	462	ILE	0	-0.025	-0.006	42.996	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	463	SER	0	0.007	-0.013	45.722	0.001	0.001	0.000	0.000	0.000	0.000
457	A	464	LYS	1	0.887	0.971	49.133	-0.020	-0.020	0.000	0.000	0.000	0.000
458	A	465	NME	0	0.054	0.040	52.031	0.000	0.000	0.000	0.000	0.000	0.000
459	A	487	SO4	-2	-1.646	-1.797	13.174	0.847	0.847	0.000	0.000	0.000	0.000
460	A	488	SO4	-2	-1.898	-1.963	33.985	0.156	0.156	0.000	0.000	0.000	0.000
461	A	489	HOH	0	-0.009	-0.023	23.259	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	490	HOH	0	-0.004	-0.009	32.978	0.001	0.001	0.000	0.000	0.000	0.000
463	A	491	HOH	0	0.020	-0.003	27.068	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	492	HOH	0	0.022	0.012	32.558	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	493	HOH	0	-0.024	-0.023	14.564	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	494	HOH	0	-0.025	-0.014	26.349	0.001	0.001	0.000	0.000	0.000	0.000
467	A	495	HOH	0	-0.016	0.001	34.100	0.000	0.000	0.000	0.000	0.000	0.000
468	A	496	HOH	0	-0.049	-0.032	20.444	0.002	0.002	0.000	0.000	0.000	0.000
469	A	497	HOH	0	-0.032	-0.026	38.094	0.001	0.001	0.000	0.000	0.000	0.000
470	A	498	HOH	0	0.036	0.022	53.567	0.000	0.000	0.000	0.000	0.000	0.000
471	A	499	HOH	0	0.008	0.002	19.633	-0.013	-0.013	0.000	0.000	0.000	0.000
472	A	500	HOH	0	0.012	0.005	9.403	0.033	0.033	0.000	0.000	0.000	0.000
473	A	501	HOH	0	0.001	0.012	32.689	0.001	0.001	0.000	0.000	0.000	0.000
474	A	502	HOH	0	0.007	0.000	28.726	0.004	0.004	0.000	0.000	0.000	0.000
475	A	504	HOH	0	0.023	0.018	15.845	0.006	0.006	0.000	0.000	0.000	0.000
476	A	505	HOH	0	0.025	0.012	22.960	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	506	HOH	0	-0.022	-0.006	29.032	0.001	0.001	0.000	0.000	0.000	0.000
478	A	507	HOH	0	-0.019	-0.029	47.249	0.000	0.000	0.000	0.000	0.000	0.000
479	A	508	HOH	0	-0.021	-0.018	29.996	0.001	0.001	0.000	0.000	0.000	0.000
480	A	509	HOH	0	-0.036	-0.030	10.141	-0.048	-0.048	0.000	0.000	0.000	0.000
481	A	510	HOH	0	0.044	0.020	56.283	0.000	0.000	0.000	0.000	0.000	0.000
482	A	511	HOH	0	-0.033	-0.034	39.471	0.001	0.001	0.000	0.000	0.000	0.000
483	A	512	HOH	0	0.052	0.028	26.400	0.005	0.005	0.000	0.000	0.000	0.000
484	A	513	HOH	0	-0.007	-0.013	25.447	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	514	HOH	0	-0.021	-0.023	26.067	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	517	HOH	0	-0.002	-0.006	34.321	0.001	0.001	0.000	0.000	0.000	0.000
487	A	518	HOH	0	0.029	0.018	29.974	0.001	0.001	0.000	0.000	0.000	0.000
488	A	519	HOH	0	0.009	0.010	28.093	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	520	HOH	0	-0.022	-0.016	41.556	0.000	0.000	0.000	0.000	0.000	0.000
490	A	521	HOH	0	-0.010	-0.003	30.564	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	522	HOH	0	0.003	-0.005	26.417	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	523	HOH	0	-0.036	-0.031	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	524	HOH	0	-0.022	-0.014	24.216	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	525	HOH	0	0.038	0.033	30.517	0.001	0.001	0.000	0.000	0.000	0.000
495	A	526	HOH	0	-0.023	-0.010	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	527	HOH	0	-0.006	-0.007	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	528	HOH	0	-0.046	-0.047	50.260	0.000	0.000	0.000	0.000	0.000	0.000
498	A	529	HOH	0	-0.007	-0.021	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	530	HOH	0	-0.013	0.001	16.003	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	531	HOH	0	-0.033	-0.017	39.530	0.000	0.000	0.000	0.000	0.000	0.000
501	A	532	HOH	0	-0.031	-0.026	33.666	0.002	0.002	0.000	0.000	0.000	0.000
502	A	533	HOH	0	-0.042	-0.029	50.032	0.000	0.000	0.000	0.000	0.000	0.000
503	A	534	HOH	0	-0.013	-0.019	13.901	0.013	0.013	0.000	0.000	0.000	0.000
504	A	535	HOH	0	-0.038	-0.026	27.996	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	538	HOH	0	-0.049	-0.040	24.140	0.000	0.000	0.000	0.000	0.000	0.000
506	A	539	HOH	0	-0.027	-0.025	29.339	0.002	0.002	0.000	0.000	0.000	0.000
507	A	541	HOH	0	0.035	0.019	31.262	0.002	0.002	0.000	0.000	0.000	0.000
508	A	542	HOH	0	-0.034	-0.105	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	543	HOH	0	-0.006	-0.014	24.945	0.002	0.002	0.000	0.000	0.000	0.000
510	A	544	HOH	0	-0.040	-0.024	35.202	0.000	0.000	0.000	0.000	0.000	0.000
511	A	545	HOH	0	-0.002	-0.002	35.758	0.000	0.000	0.000	0.000	0.000	0.000
512	A	546	HOH	0	-0.011	-0.008	27.722	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	547	HOH	0	-0.016	-0.008	39.518	0.001	0.001	0.000	0.000	0.000	0.000
514	A	548	HOH	0	-0.036	-0.022	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	549	HOH	0	-0.044	-0.028	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	550	HOH	0	-0.011	-0.016	22.339	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	552	HOH	0	-0.028	-0.028	36.442	0.002	0.002	0.000	0.000	0.000	0.000
518	A	553	HOH	0	-0.010	-0.018	22.809	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	554	HOH	0	-0.062	-0.055	56.329	0.000	0.000	0.000	0.000	0.000	0.000
520	A	556	HOH	0	-0.044	-0.051	20.138	0.003	0.003	0.000	0.000	0.000	0.000
521	A	557	HOH	0	0.003	-0.013	36.370	0.002	0.002	0.000	0.000	0.000	0.000
522	A	559	HOH	0	0.000	0.014	22.293	0.006	0.006	0.000	0.000	0.000	0.000
523	A	561	HOH	0	-0.021	-0.032	30.976	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	562	HOH	0	-0.020	-0.015	25.551	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	563	HOH	0	-0.048	-0.036	18.783	-0.005	-0.005	0.000	0.000	0.000	0.000
526	A	564	HOH	0	-0.034	-0.035	32.805	0.000	0.000	0.000	0.000	0.000	0.000
527	A	565	HOH	0	-0.045	-0.032	29.609	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	566	HOH	0	-0.006	-0.008	12.974	0.001	0.001	0.000	0.000	0.000	0.000
529	A	567	HOH	0	0.008	0.008	38.465	0.001	0.001	0.000	0.000	0.000	0.000
530	A	568	HOH	0	-0.024	-0.026	35.452	0.002	0.002	0.000	0.000	0.000	0.000
531	A	569	HOH	0	-0.017	-0.017	24.835	0.000	0.000	0.000	0.000	0.000	0.000
532	A	571	HOH	0	0.042	0.028	31.061	0.003	0.003	0.000	0.000	0.000	0.000
533	A	572	HOH	0	-0.031	-0.027	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	573	HOH	0	-0.020	-0.019	51.301	0.000	0.000	0.000	0.000	0.000	0.000
535	A	574	HOH	0	-0.016	-0.016	19.652	0.006	0.006	0.000	0.000	0.000	0.000
536	A	575	HOH	0	-0.011	-0.006	22.994	0.002	0.002	0.000	0.000	0.000	0.000
537	A	576	HOH	0	-0.036	-0.033	17.274	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	577	HOH	0	-0.002	-0.009	8.947	0.120	0.120	0.000	0.000	0.000	0.000
539	A	578	HOH	0	-0.003	-0.007	17.472	-0.012	-0.012	0.000	0.000	0.000	0.000
540	A	581	HOH	0	0.006	0.011	38.491	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	582	HOH	0	-0.025	-0.017	12.826	0.006	0.006	0.000	0.000	0.000	0.000
542	A	583	HOH	0	-0.052	-0.035	28.593	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	584	HOH	0	0.015	-0.030	30.702	0.004	0.004	0.000	0.000	0.000	0.000
544	A	585	HOH	0	-0.092	-0.094	16.154	-0.007	-0.007	0.000	0.000	0.000	0.000
545	A	586	HOH	0	-0.025	-0.029	28.697	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	587	HOH	0	-0.051	-0.039	10.621	0.002	0.002	0.000	0.000	0.000	0.000
547	A	588	HOH	0	-0.057	-0.052	47.581	0.001	0.001	0.000	0.000	0.000	0.000
548	A	590	HOH	0	0.001	0.013	29.619	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	591	HOH	0	-0.020	-0.025	25.223	0.004	0.004	0.000	0.000	0.000	0.000
550	A	592	HOH	0	-0.049	-0.047	25.805	0.002	0.002	0.000	0.000	0.000	0.000
551	A	593	HOH	0	-0.026	-0.016	25.781	0.004	0.004	0.000	0.000	0.000	0.000
552	A	594	HOH	0	-0.020	-0.020	34.520	0.002	0.002	0.000	0.000	0.000	0.000
553	A	595	HOH	0	-0.022	-0.020	14.356	0.010	0.010	0.000	0.000	0.000	0.000
554	A	596	HOH	0	-0.020	-0.035	19.147	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	597	HOH	0	0.014	0.001	34.933	0.000	0.000	0.000	0.000	0.000	0.000
556	A	598	HOH	0	-0.019	-0.027	26.364	0.002	0.002	0.000	0.000	0.000	0.000
557	A	599	HOH	0	0.000	0.004	54.429	0.000	0.000	0.000	0.000	0.000	0.000
558	A	600	HOH	0	-0.066	-0.051	53.415	0.000	0.000	0.000	0.000	0.000	0.000
559	A	601	HOH	0	0.006	0.000	33.674	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	602	HOH	0	-0.036	-0.025	38.756	0.000	0.000	0.000	0.000	0.000	0.000
561	A	603	HOH	0	0.015	0.012	5.636	0.276	0.276	0.000	0.000	0.000	0.000
562	A	604	HOH	0	-0.020	-0.019	31.034	0.001	0.001	0.000	0.000	0.000	0.000
563	A	605	HOH	0	-0.078	-0.060	26.109	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	606	HOH	0	-0.031	-0.035	55.833	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	607	HOH	0	-0.001	-0.003	14.208	-0.029	-0.029	0.000	0.000	0.000	0.000
566	A	608	HOH	0	-0.043	-0.034	17.779	-0.008	-0.008	0.000	0.000	0.000	0.000
567	A	609	HOH	0	-0.040	-0.028	38.751	0.000	0.000	0.000	0.000	0.000	0.000
568	A	611	HOH	0	-0.021	-0.017	5.860	0.162	0.162	0.000	0.000	0.000	0.000
569	A	612	HOH	0	-0.026	-0.015	21.828	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	613	HOH	0	-0.023	-0.022	49.125	0.000	0.000	0.000	0.000	0.000	0.000
571	A	615	HOH	0	-0.027	-0.043	21.589	-0.004	-0.004	0.000	0.000	0.000	0.000
572	A	616	HOH	0	-0.017	0.005	36.964	0.002	0.002	0.000	0.000	0.000	0.000
573	A	618	HOH	0	-0.006	-0.008	35.035	0.000	0.000	0.000	0.000	0.000	0.000
574	A	620	HOH	0	-0.021	0.001	23.723	-0.004	-0.004	0.000	0.000	0.000	0.000
575	A	621	HOH	0	-0.030	-0.015	7.518	-0.056	-0.056	0.000	0.000	0.000	0.000
576	A	622	HOH	0	-0.039	-0.027	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	623	HOH	0	-0.057	-0.083	16.330	0.000	0.000	0.000	0.000	0.000	0.000
578	A	624	HOH	0	-0.034	-0.020	10.490	-0.016	-0.016	0.000	0.000	0.000	0.000
579	A	625	HOH	0	-0.017	-0.016	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	626	HOH	0	-0.027	-0.026	21.812	0.000	0.000	0.000	0.000	0.000	0.000
581	A	627	HOH	0	-0.041	-0.039	16.198	-0.006	-0.006	0.000	0.000	0.000	0.000
582	A	629	HOH	0	0.012	0.010	56.372	0.000	0.000	0.000	0.000	0.000	0.000
583	A	630	HOH	0	-0.011	-0.008	19.707	0.004	0.004	0.000	0.000	0.000	0.000
584	A	632	HOH	0	0.005	0.007	16.209	-0.013	-0.013	0.000	0.000	0.000	0.000
585	A	633	HOH	0	0.047	0.033	31.656	0.000	0.000	0.000	0.000	0.000	0.000
586	A	634	HOH	0	-0.050	-0.043	32.162	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	635	HOH	0	-0.009	-0.010	19.507	-0.005	-0.005	0.000	0.000	0.000	0.000
588	A	636	HOH	0	-0.052	-0.035	29.788	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	637	HOH	0	-0.021	-0.002	14.769	-0.012	-0.012	0.000	0.000	0.000	0.000
590	A	638	HOH	0	0.023	0.018	28.252	0.002	0.002	0.000	0.000	0.000	0.000
591	A	639	HOH	0	0.040	0.020	13.694	0.018	0.018	0.000	0.000	0.000	0.000
592	A	640	HOH	0	0.005	-0.001	29.065	0.001	0.001	0.000	0.000	0.000	0.000
593	A	641	HOH	0	0.005	0.009	48.583	0.000	0.000	0.000	0.000	0.000	0.000
594	A	643	HOH	0	-0.021	-0.015	41.020	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	644	HOH	0	-0.009	-0.006	27.455	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	645	HOH	0	0.036	0.037	35.261	0.000	0.000	0.000	0.000	0.000	0.000
597	A	646	HOH	0	-0.031	-0.021	30.391	0.002	0.002	0.000	0.000	0.000	0.000
598	A	649	HOH	0	-0.068	-0.036	17.680	-0.008	-0.008	0.000	0.000	0.000	0.000
599	A	650	HOH	0	0.042	0.023	36.768	0.001	0.001	0.000	0.000	0.000	0.000
600	A	652	HOH	0	-0.037	-0.037	17.554	0.006	0.006	0.000	0.000	0.000	0.000
601	A	664	HOH	0	0.001	-0.008	50.885	0.001	0.001	0.000	0.000	0.000	0.000
602	A	665	HOH	0	-0.057	-0.034	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	673	HOH	0	0.048	0.028	30.384	0.001	0.001	0.000	0.000	0.000	0.000
604	A	685	HOH	0	-0.045	-0.027	17.931	-0.004	-0.004	0.000	0.000	0.000	0.000
605	A	686	HOH	0	0.009	0.012	51.070	0.001	0.001	0.000	0.000	0.000	0.000
606	A	708	HOH	0	-0.023	-0.022	27.524	0.001	0.001	0.000	0.000	0.000	0.000
607	A	731	HOH	0	-0.050	-0.033	40.375	0.000	0.000	0.000	0.000	0.000	0.000
608	A	749	HOH	0	0.043	0.025	50.034	0.001	0.001	0.000	0.000	0.000	0.000
609	A	756	HOH	0	0.019	0.023	1.892	7.542	-3.730	16.602	-3.805	-1.525	-0.012
610	A	758	HOH	0	-0.051	-0.034	57.673	0.000	0.000	0.000	0.000	0.000	0.000
611	A	760	HOH	0	-0.026	-0.039	37.236	0.001	0.001	0.000	0.000	0.000	0.000
612	A	762	HOH	0	0.037	0.029	22.283	0.005	0.005	0.000	0.000	0.000	0.000
613	A	763	HOH	0	-0.009	-0.010	55.828	0.000	0.000	0.000	0.000	0.000	0.000
614	A	767	HOH	0	-0.028	-0.025	27.996	0.000	0.000	0.000	0.000	0.000	0.000
615	A	773	HOH	0	0.016	0.018	22.893	0.005	0.005	0.000	0.000	0.000	0.000
616	A	781	HOH	0	-0.010	-0.021	29.574	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	785	HOH	0	-0.035	-0.018	57.973	0.000	0.000	0.000	0.000	0.000	0.000
618	A	799	HOH	0	0.031	0.023	19.207	0.003	0.003	0.000	0.000	0.000	0.000
619	A	800	HOH	0	-0.017	-0.024	53.788	0.001	0.001	0.000	0.000	0.000	0.000
620	A	802	HOH	0	-0.047	-0.033	27.115	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	811	HOH	0	-0.015	-0.007	27.672	0.003	0.003	0.000	0.000	0.000	0.000
622	A	817	HOH	0	0.027	0.023	13.686	0.013	0.013	0.000	0.000	0.000	0.000
623	A	818	HOH	0	-0.015	-0.030	11.473	0.007	0.007	0.000	0.000	0.000	0.000
624	A	820	HOH	0	-0.033	-0.019	31.669	0.001	0.001	0.000	0.000	0.000	0.000
625	A	829	HOH	0	-0.059	-0.090	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	836	HOH	0	-0.024	-0.017	29.232	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	841	HOH	0	-0.051	-0.037	24.480	0.000	0.000	0.000	0.000	0.000	0.000
628	A	844	HOH	0	-0.018	-0.017	17.045	-0.008	-0.008	0.000	0.000	0.000	0.000
629	A	855	HOH	0	-0.018	-0.025	27.059	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	856	HOH	0	-0.036	-0.031	14.151	0.002	0.002	0.000	0.000	0.000	0.000
631	A	861	HOH	0	-0.024	-0.044	20.050	0.006	0.006	0.000	0.000	0.000	0.000
632	A	862	HOH	0	0.007	-0.010	11.972	0.020	0.020	0.000	0.000	0.000	0.000
633	A	872	HOH	0	-0.034	-0.027	47.891	0.000	0.000	0.000	0.000	0.000	0.000
634	A	873	HOH	0	-0.046	-0.044	15.010	0.008	0.008	0.000	0.000	0.000	0.000
635	A	889	HOH	0	-0.029	-0.020	39.729	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	895	HOH	0	-0.050	-0.043	30.228	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	898	HOH	0	-0.036	-0.028	45.863	0.000	0.000	0.000	0.000	0.000	0.000
638	A	907	HOH	0	-0.038	-0.027	24.475	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	923	HOH	0	-0.022	-0.027	21.898	0.008	0.008	0.000	0.000	0.000	0.000
640	A	924	HOH	0	0.010	0.010	29.031	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	933	HOH	0	0.000	0.011	22.122	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	939	HOH	0	-0.035	-0.023	27.109	-0.003	-0.003	0.000	0.000	0.000	0.000
643	A	940	HOH	0	-0.008	-0.007	7.914	0.094	0.094	0.000	0.000	0.000	0.000
644	A	949	HOH	0	0.013	0.012	21.778	-0.002	-0.002	0.000	0.000	0.000	0.000
645	A	950	HOH	0	-0.007	-0.010	32.775	0.002	0.002	0.000	0.000	0.000	0.000
646	A	951	HOH	0	-0.041	-0.029	22.910	-0.003	-0.003	0.000	0.000	0.000	0.000
647	A	952	HOH	0	-0.001	0.000	31.644	0.000	0.000	0.000	0.000	0.000	0.000
648	A	956	HOH	0	0.004	0.008	32.991	0.002	0.002	0.000	0.000	0.000	0.000
649	A	961	HOH	0	0.043	0.027	10.960	-0.043	-0.043	0.000	0.000	0.000	0.000
650	A	962	HOH	0	-0.067	-0.046	45.941	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	965	HOH	0	0.019	0.017	47.046	0.001	0.001	0.000	0.000	0.000	0.000
652	A	968	HOH	0	-0.039	-0.029	25.470	0.000	0.000	0.000	0.000	0.000	0.000
653	A	970	HOH	0	0.024	0.011	49.253	0.000	0.000	0.000	0.000	0.000	0.000
654	A	973	HOH	0	0.032	0.026	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	977	HOH	0	0.051	0.012	47.005	0.001	0.001	0.000	0.000	0.000	0.000
656	A	980	HOH	0	-0.032	-0.029	17.778	-0.008	-0.008	0.000	0.000	0.000	0.000
657	A	983	HOH	0	-0.027	-0.021	53.827	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	991	HOH	0	-0.047	-0.037	28.202	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	993	HOH	0	0.008	0.012	24.213	0.003	0.003	0.000	0.000	0.000	0.000
660	A	1029	HOH	0	0.023	0.015	26.559	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	1035	HOH	0	-0.040	-0.026	57.173	0.000	0.000	0.000	0.000	0.000	0.000
662	A	1055	HOH	0	-0.002	-0.004	26.595	0.004	0.004	0.000	0.000	0.000	0.000
663	A	1059	HOH	0	-0.028	-0.016	52.897	0.000	0.000	0.000	0.000	0.000	0.000
664	A	1074	HOH	0	0.038	0.030	13.946	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	1079	HOH	0	-0.043	-0.043	17.430	-0.007	-0.007	0.000	0.000	0.000	0.000
666	A	1105	HOH	0	-0.011	-0.006	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
667	A	1107	HOH	0	-0.028	-0.021	18.469	-0.007	-0.007	0.000	0.000	0.000	0.000
668	A	1123	HOH	0	0.039	0.025	11.793	0.027	0.027	0.000	0.000	0.000	0.000
669	A	1136	HOH	0	-0.036	-0.029	25.861	0.003	0.003	0.000	0.000	0.000	0.000
670	A	1138	HOH	0	-0.032	-0.023	16.573	-0.009	-0.009	0.000	0.000	0.000	0.000
671	A	1141	HOH	0	0.018	0.017	22.255	0.002	0.002	0.000	0.000	0.000	0.000
672	A	1143	HOH	0	-0.017	-0.010	14.920	0.012	0.012	0.000	0.000	0.000	0.000
673	A	1145	HOH	0	-0.025	-0.002	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	1150	HOH	0	-0.003	0.004	39.498	0.001	0.001	0.000	0.000	0.000	0.000
675	A	1163	HOH	0	-0.054	-0.040	35.266	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	1178	HOH	0	-0.001	-0.020	32.553	0.000	0.000	0.000	0.000	0.000	0.000
677	A	1185	HOH	0	-0.007	-0.005	10.755	0.018	0.018	0.000	0.000	0.000	0.000
678	A	1194	HOH	0	0.034	0.022	21.396	0.005	0.005	0.000	0.000	0.000	0.000
679	A	1195	HOH	0	0.049	0.042	45.236	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	1199	HOH	0	0.037	0.021	33.599	0.002	0.002	0.000	0.000	0.000	0.000
681	A	1208	HOH	0	-0.035	-0.063	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	1211	HOH	0	-0.021	-0.011	23.418	0.003	0.003	0.000	0.000	0.000	0.000
683	A	1240	HOH	0	-0.033	-0.038	31.895	0.000	0.000	0.000	0.000	0.000	0.000
684	A	1262	HOH	0	-0.038	-0.025	42.864	0.001	0.001	0.000	0.000	0.000	0.000
685	A	1264	HOH	0	-0.006	0.007	56.845	0.000	0.000	0.000	0.000	0.000	0.000
686	A	1283	HOH	0	-0.008	-0.017	11.409	0.042	0.042	0.000	0.000	0.000	0.000
687	A	1298	HOH	0	0.050	0.030	36.610	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	1314	HOH	0	-0.042	-0.030	50.635	0.000	0.000	0.000	0.000	0.000	0.000
689	A	1317	HOH	0	-0.066	-0.036	38.723	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	1321	HOH	0	-0.008	0.006	28.100	0.001	0.001	0.000	0.000	0.000	0.000
691	A	1348	HOH	0	-0.012	-0.005	20.964	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	1358	HOH	0	-0.056	-0.041	12.526	-0.027	-0.027	0.000	0.000	0.000	0.000
693	A	1361	HOH	0	-0.032	-0.042	29.592	-0.002	-0.002	0.000	0.000	0.000	0.000
694	A	1365	HOH	0	0.027	0.012	49.803	0.000	0.000	0.000	0.000	0.000	0.000
695	A	1368	HOH	0	-0.075	-0.081	47.425	0.000	0.000	0.000	0.000	0.000	0.000
696	A	1369	HOH	0	-0.020	-0.018	49.331	0.001	0.001	0.000	0.000	0.000	0.000
697	A	1373	HOH	0	-0.021	-0.014	18.249	-0.005	-0.005	0.000	0.000	0.000	0.000
698	A	1379	HOH	0	-0.031	-0.054	24.940	0.004	0.004	0.000	0.000	0.000	0.000
699	A	1395	HOH	0	-0.023	-0.028	2.463	-2.076	-1.876	1.114	-0.879	-0.435	-0.008
700	A	1396	HOH	0	0.010	0.040	5.029	-0.087	-0.072	-0.001	-0.004	-0.010	0.000
701	A	1398	HOH	0	-0.022	-0.040	7.478	0.088	0.088	0.000	0.000	0.000	0.000
702	A	1399	HOH	0	-0.036	-0.022	7.842	0.060	0.060	0.000	0.000	0.000	0.000
703	A	1403	HOH	0	-0.012	-0.008	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
704	A	1408	HOH	0	-0.072	-0.077	57.807	0.000	0.000	0.000	0.000	0.000	0.000
705	A	1411	HOH	0	0.022	0.011	34.379	0.000	0.000	0.000	0.000	0.000	0.000
706	A	1428	HOH	0	-0.042	-0.060	49.630	0.000	0.000	0.000	0.000	0.000	0.000
707	A	1433	HOH	0	-0.005	-0.014	21.808	0.001	0.001	0.000	0.000	0.000	0.000
708	A	1438	HOH	0	0.019	0.012	57.439	0.000	0.000	0.000	0.000	0.000	0.000
709	A	1444	HOH	0	-0.016	-0.015	16.051	-0.007	-0.007	0.000	0.000	0.000	0.000
710	A	1447	HOH	0	-0.002	-0.020	54.983	0.000	0.000	0.000	0.000	0.000	0.000
711	A	1449	HOH	0	-0.007	-0.013	15.557	-0.010	-0.010	0.000	0.000	0.000	0.000
712	A	1464	HOH	0	0.030	0.020	43.625	0.001	0.001	0.000	0.000	0.000	0.000
713	A	1469	HOH	0	-0.040	-0.059	22.196	0.001	0.001	0.000	0.000	0.000	0.000
714	B	501	HOH	0	0.007	0.006	31.698	0.000	0.000	0.000	0.000	0.000	0.000
715	B	567	HOH	0	0.004	0.005	28.638	0.002	0.002	0.000	0.000	0.000	0.000
716	B	585	HOH	0	-0.003	-0.001	29.440	0.002	0.002	0.000	0.000	0.000	0.000
717	B	614	HOH	0	-0.029	-0.015	45.992	0.000	0.000	0.000	0.000	0.000	0.000
718	B	631	HOH	0	-0.045	-0.028	43.220	0.000	0.000	0.000	0.000	0.000	0.000
719	B	1073	HOH	0	0.021	0.017	47.007	0.000	0.000	0.000	0.000	0.000	0.000
720	B	1137	HOH	0	-0.014	-0.008	27.147	0.001	0.001	0.000	0.000	0.000	0.000
721	C	498	HOH	0	-0.028	-0.011	38.444	-0.001	-0.001	0.000	0.000	0.000	0.000
722	C	501	HOH	0	-0.013	-0.012	32.199	0.001	0.001	0.000	0.000	0.000	0.000
723	C	1002	HOH	0	-0.034	-0.024	57.226	0.000	0.000	0.000	0.000	0.000	0.000
724	D	530	HOH	0	-0.047	-0.026	34.514	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE)