FMO DATABASE

FMODB ID: XYN42

Calculation Name: 4DMV-A-Xray34

Preferred Name: Toxin A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4DMV

Chain ID: A

ChEMBL ID: CHEMBL3580504

UniProt ID: P16154

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	932
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-14067303.606967
FMO2-HF: Nuclear repulsion	13821253.870474
FMO2-HF: Total energy	-246049.736493
FMO2-MP2: Total energy	-246768.037233

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.36	0.491	-0.013	-0.325	-0.512	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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].
3	A	3	LEU	0	-0.043	0.007	3.808	1.117	1.908	-0.012	-0.314	-0.464
4	A	4	ILE	0	0.003	0.005	6.861	-0.038	-0.038	0.000	0.000	0.000
5	A	5	SER	0	0.062	0.033	9.163	-0.017	-0.017	0.000	0.000	0.000
6	A	6	LYS	1	0.992	0.985	11.369	0.319	0.319	0.000	0.000	0.000
7	A	7	GLU	-1	-0.869	-0.952	14.263	-0.311	-0.311	0.000	0.000	0.000
8	A	8	GLU	-1	-0.792	-0.879	11.554	-0.048	-0.048	0.000	0.000	0.000
9	A	9	LEU	0	0.027	0.019	14.248	0.054	0.054	0.000	0.000	0.000
10	A	10	ILE	0	-0.101	-0.046	15.664	0.039	0.039	0.000	0.000	0.000
11	A	11	LYS	1	0.909	0.974	16.399	0.140	0.140	0.000	0.000	0.000
12	A	12	LEU	0	0.034	0.034	13.983	0.022	0.022	0.000	0.000	0.000
13	A	13	ALA	0	-0.023	0.001	18.367	0.020	0.020	0.000	0.000	0.000
14	A	14	TYR	0	0.011	0.016	20.487	-0.005	-0.005	0.000	0.000	0.000
15	A	15	SER	0	0.038	0.013	23.653	0.007	0.007	0.000	0.000	0.000
16	A	16	ILE	0	0.014	0.015	27.195	-0.003	-0.003	0.000	0.000	0.000
17	A	17	ARG	1	0.939	0.980	29.848	0.044	0.044	0.000	0.000	0.000
18	A	18	PRO	0	0.067	0.030	28.874	-0.006	-0.006	0.000	0.000	0.000
19	A	19	ARG	1	0.880	0.933	22.735	0.130	0.130	0.000	0.000	0.000
20	A	20	GLU	-1	-0.719	-0.822	27.198	-0.076	-0.076	0.000	0.000	0.000
21	A	21	ASN	0	0.043	0.011	26.864	-0.013	-0.013	0.000	0.000	0.000
22	A	22	GLU	-1	-0.687	-0.834	25.922	-0.094	-0.094	0.000	0.000	0.000
23	A	23	TYR	0	0.042	0.036	19.623	-0.008	-0.008	0.000	0.000	0.000
24	A	24	LYS	1	0.915	0.949	22.043	0.085	0.085	0.000	0.000	0.000
25	A	25	THR	0	0.016	0.027	22.378	-0.015	-0.015	0.000	0.000	0.000
26	A	26	ILE	0	0.022	0.035	17.946	-0.018	-0.018	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.032	17.912	-0.033	-0.033	0.000	0.000	0.000
28	A	28	THR	0	-0.009	0.019	17.626	-0.030	-0.030	0.000	0.000	0.000
29	A	29	ASN	0	0.063	0.031	17.904	-0.028	-0.028	0.000	0.000	0.000
30	A	30	LEU	0	-0.031	0.004	11.364	-0.015	-0.015	0.000	0.000	0.000
31	A	31	ASP	-1	-0.835	-0.922	13.306	-0.484	-0.484	0.000	0.000	0.000
32	A	32	GLU	-1	-0.863	-0.902	14.426	-0.306	-0.306	0.000	0.000	0.000
33	A	33	TYR	0	-0.027	-0.039	8.171	0.124	0.124	0.000	0.000	0.000
34	A	34	ASN	0	0.013	-0.010	9.420	-0.240	-0.240	0.000	0.000	0.000
35	A	35	LYS	1	0.869	0.956	10.754	0.387	0.387	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	0.014	12.660	0.100	0.100	0.000	0.000	0.000
37	A	37	THR	0	0.021	0.019	12.821	-0.067	-0.067	0.000	0.000	0.000
38	A	38	THR	0	-0.018	0.018	15.025	0.041	0.041	0.000	0.000	0.000
39	A	39	ASN	0	0.068	0.021	14.088	-0.097	-0.097	0.000	0.000	0.000
40	A	40	ASN	0	-0.013	0.000	15.364	0.014	0.014	0.000	0.000	0.000
41	A	41	ASN	0	0.090	0.024	13.789	-0.088	-0.088	0.000	0.000	0.000
42	A	42	GLU	-1	-0.752	-0.864	15.594	-0.146	-0.146	0.000	0.000	0.000
43	A	43	ASN	0	-0.019	0.000	17.399	-0.037	-0.037	0.000	0.000	0.000
44	A	44	LYS	1	0.952	0.973	10.181	0.553	0.553	0.000	0.000	0.000
45	A	45	TYR	0	-0.007	-0.023	14.226	-0.028	-0.028	0.000	0.000	0.000
46	A	46	LEU	0	0.054	0.025	15.292	0.003	0.003	0.000	0.000	0.000
47	A	47	GLN	0	-0.049	-0.006	15.093	0.037	0.037	0.000	0.000	0.000
48	A	48	LEU	0	0.007	-0.007	10.648	0.003	0.003	0.000	0.000	0.000
49	A	49	LYS	1	0.800	0.907	14.546	0.148	0.148	0.000	0.000	0.000
50	A	50	LYS	1	0.919	0.972	17.952	0.228	0.228	0.000	0.000	0.000
51	A	51	LEU	0	-0.054	-0.029	13.309	0.021	0.021	0.000	0.000	0.000
52	A	52	ASN	0	0.037	0.005	16.426	0.019	0.019	0.000	0.000	0.000
53	A	53	GLU	-1	-0.758	-0.827	17.811	-0.109	-0.109	0.000	0.000	0.000
54	A	54	SER	0	-0.056	-0.030	19.633	0.011	0.011	0.000	0.000	0.000
55	A	55	ILE	0	0.027	-0.007	15.996	0.014	0.014	0.000	0.000	0.000
56	A	56	ASP	-1	-0.722	-0.812	20.567	-0.073	-0.073	0.000	0.000	0.000
57	A	57	VAL	0	-0.021	0.008	23.140	0.012	0.012	0.000	0.000	0.000
58	A	58	PHE	0	-0.033	-0.020	23.378	0.010	0.010	0.000	0.000	0.000
59	A	59	MET	0	-0.044	-0.021	21.617	0.007	0.007	0.000	0.000	0.000
60	A	60	ASN	0	-0.014	-0.005	25.266	0.015	0.015	0.000	0.000	0.000
61	A	61	LYS	1	0.882	0.964	28.240	0.073	0.073	0.000	0.000	0.000
62	A	62	TYR	0	-0.095	-0.078	27.526	0.009	0.009	0.000	0.000	0.000
63	A	63	LYS	1	1.009	1.005	28.163	0.039	0.039	0.000	0.000	0.000
64	A	64	THR	0	0.002	0.010	28.973	0.002	0.002	0.000	0.000	0.000
65	A	65	SER	0	0.017	0.032	26.058	0.003	0.003	0.000	0.000	0.000
66	A	66	SER	0	0.021	-0.020	26.271	0.002	0.002	0.000	0.000	0.000
67	A	67	ARG	1	0.764	0.884	22.326	0.087	0.087	0.000	0.000	0.000
68	A	68	ASN	0	0.046	0.005	21.306	-0.016	-0.016	0.000	0.000	0.000
69	A	69	ARG	1	0.969	1.005	19.382	-0.019	-0.019	0.000	0.000	0.000
70	A	70	ALA	0	0.031	0.009	17.462	0.005	0.005	0.000	0.000	0.000
71	A	71	LEU	0	0.007	0.010	16.429	-0.017	-0.017	0.000	0.000	0.000
72	A	72	SER	0	0.024	0.014	17.074	-0.009	-0.009	0.000	0.000	0.000
73	A	73	ASN	0	-0.011	-0.003	14.363	0.020	0.020	0.000	0.000	0.000
74	A	74	LEU	0	0.043	0.032	11.546	0.014	0.014	0.000	0.000	0.000
75	A	75	LYS	1	0.920	0.957	12.602	0.049	0.049	0.000	0.000	0.000
76	A	76	LYS	1	0.937	0.982	13.781	-0.034	-0.034	0.000	0.000	0.000
77	A	77	ASP	-1	-0.810	-0.903	8.583	0.027	0.027	0.000	0.000	0.000
78	A	78	ILE	0	0.013	0.007	9.109	-0.055	-0.055	0.000	0.000	0.000
79	A	79	LEU	0	-0.024	0.010	11.397	-0.005	-0.005	0.000	0.000	0.000
80	A	80	LYS	1	0.957	0.974	8.220	-0.293	-0.293	0.000	0.000	0.000
81	A	81	GLU	-1	-0.734	-0.846	5.871	-1.444	-1.444	0.000	0.000	0.000
82	A	82	VAL	0	0.008	0.016	8.394	-0.027	-0.027	0.000	0.000	0.000
83	A	83	ILE	0	-0.028	-0.007	10.711	0.008	0.008	0.000	0.000	0.000
84	A	84	LEU	0	-0.018	-0.001	4.210	0.027	0.087	-0.001	-0.011	-0.048
85	A	85	ILE	0	0.025	0.024	8.388	0.002	0.002	0.000	0.000	0.000
86	A	86	LYS	1	0.828	0.933	10.631	-0.009	-0.009	0.000	0.000	0.000
87	A	87	ASN	0	0.029	-0.014	11.131	-0.035	-0.035	0.000	0.000	0.000
88	A	88	SER	0	-0.089	-0.034	9.518	0.025	0.025	0.000	0.000	0.000
89	A	89	ASN	0	-0.037	-0.012	10.926	0.031	0.031	0.000	0.000	0.000
90	A	90	THR	0	0.009	0.013	14.450	0.001	0.001	0.000	0.000	0.000
91	A	91	SER	0	-0.013	0.001	17.856	-0.004	-0.004	0.000	0.000	0.000
92	A	92	PRO	0	0.003	0.009	21.183	0.001	0.001	0.000	0.000	0.000
93	A	93	VAL	0	-0.016	0.032	24.768	-0.009	-0.009	0.000	0.000	0.000
94	A	94	GLU	-1	-0.722	-0.853	26.580	-0.031	-0.031	0.000	0.000	0.000
95	A	95	LYS	1	0.840	0.911	29.290	0.000	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.058	-0.037	32.522	0.002	0.002	0.000	0.000	0.000
97	A	97	LEU	0	-0.014	-0.011	33.848	0.001	0.001	0.000	0.000	0.000
98	A	98	HIS	0	0.001	0.005	33.923	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.029	0.014	37.623	0.002	0.002	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.017	39.869	-0.002	-0.002	0.000	0.000	0.000
101	A	101	TRP	0	-0.031	0.005	42.499	0.002	0.002	0.000	0.000	0.000
102	A	102	ILE	0	0.016	0.000	44.094	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.032	0.011	47.804	0.001	0.001	0.000	0.000	0.000
104	A	104	GLY	0	-0.012	-0.004	51.120	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.835	-0.908	52.210	-0.003	-0.003	0.000	0.000	0.000
106	A	106	VAL	0	0.026	0.035	48.464	0.001	0.001	0.000	0.000	0.000
107	A	107	SER	0	0.039	0.011	50.542	0.000	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.803	-0.916	51.208	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.004	0.002	49.325	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.032	0.021	46.977	0.001	0.001	0.000	0.000	0.000
111	A	111	LEU	0	-0.001	0.002	46.704	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.778	-0.867	47.909	0.006	0.006	0.000	0.000	0.000
113	A	113	TYR	0	0.010	-0.018	43.714	0.001	0.001	0.000	0.000	0.000
114	A	114	ILE	0	-0.009	-0.001	43.016	0.001	0.001	0.000	0.000	0.000
115	A	115	LYS	1	0.867	0.924	43.485	-0.006	-0.006	0.000	0.000	0.000
116	A	116	GLN	0	-0.015	0.004	43.286	0.002	0.002	0.000	0.000	0.000
117	A	117	TRP	0	0.016	-0.013	35.456	0.001	0.001	0.000	0.000	0.000
118	A	118	ALA	0	0.050	0.021	40.182	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.812	-0.867	42.228	0.007	0.007	0.000	0.000	0.000
120	A	120	ILE	0	-0.055	0.003	38.125	0.001	0.001	0.000	0.000	0.000
121	A	121	ASN	0	-0.019	-0.011	35.908	0.003	0.003	0.000	0.000	0.000
122	A	122	ALA	0	0.055	0.040	38.385	-0.002	-0.002	0.000	0.000	0.000
123	A	123	GLU	-1	-0.772	-0.855	34.446	0.007	0.007	0.000	0.000	0.000
124	A	124	TYR	0	-0.042	-0.029	30.998	-0.003	-0.003	0.000	0.000	0.000
125	A	125	ASN	0	0.004	0.009	36.662	0.002	0.002	0.000	0.000	0.000
126	A	126	ILE	0	0.035	0.024	37.996	-0.001	-0.001	0.000	0.000	0.000
127	A	127	LYS	1	0.833	0.929	38.365	0.016	0.016	0.000	0.000	0.000
128	A	128	LEU	0	0.008	0.011	40.935	0.001	0.001	0.000	0.000	0.000
129	A	129	TRP	0	-0.005	-0.026	38.373	-0.001	-0.001	0.000	0.000	0.000
130	A	130	TYR	0	-0.009	-0.013	43.471	0.001	0.001	0.000	0.000	0.000
131	A	131	ASP	-1	-0.701	-0.808	46.490	-0.017	-0.017	0.000	0.000	0.000
132	A	132	SER	0	-0.032	-0.042	48.568	0.001	0.001	0.000	0.000	0.000
133	A	133	GLU	-1	-0.785	-0.869	51.410	-0.015	-0.015	0.000	0.000	0.000
134	A	134	ALA	0	0.009	0.010	50.873	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.006	-0.007	51.852	0.001	0.001	0.000	0.000	0.000
136	A	136	LEU	0	-0.030	-0.010	54.513	0.001	0.001	0.000	0.000	0.000
137	A	137	VAL	0	0.052	0.026	51.567	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.020	0.014	53.153	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.013	-0.004	54.684	0.001	0.001	0.000	0.000	0.000
140	A	140	LEU	0	0.055	0.039	56.862	0.001	0.001	0.000	0.000	0.000
141	A	141	LYS	1	0.878	0.955	50.694	0.005	0.005	0.000	0.000	0.000
142	A	142	LYS	1	0.871	0.917	56.768	0.003	0.003	0.000	0.000	0.000
143	A	143	ALA	0	0.012	0.021	58.807	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.032	0.014	58.266	0.000	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.015	0.007	56.759	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.900	-0.928	60.114	-0.002	-0.002	0.000	0.000	0.000
147	A	147	SER	0	0.000	-0.006	63.252	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.035	0.002	61.813	0.000	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.046	-0.027	62.120	0.000	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.015	0.024	64.194	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.735	-0.818	66.230	-0.004	-0.004	0.000	0.000	0.000
152	A	152	ALA	0	0.010	0.010	64.550	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.032	-0.022	66.425	0.000	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.054	0.055	68.737	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.019	0.005	67.508	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.059	-0.040	65.656	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.888	-0.926	70.215	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.929	-0.961	72.915	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.845	-0.879	69.478	-0.001	-0.001	0.000	0.000	0.000
160	A	160	ILE	0	-0.004	0.009	68.155	0.000	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.036	0.023	70.483	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.003	0.033	70.847	0.001	0.001	0.000	0.000	0.000
163	A	163	PRO	0	0.016	-0.001	70.350	0.000	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.063	-0.047	67.694	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.021	0.018	64.992	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.856	-0.928	60.701	0.002	0.002	0.000	0.000	0.000
167	A	167	ASN	0	-0.006	-0.013	59.310	-0.001	-0.001	0.000	0.000	0.000
168	A	168	MET	0	0.016	0.005	55.743	0.000	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.794	0.870	59.725	0.001	0.001	0.000	0.000	0.000
170	A	170	PHE	0	0.063	0.023	60.824	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.041	-0.044	57.287	-0.001	-0.001	0.000	0.000	0.000
172	A	172	LYS	1	0.944	0.964	57.922	0.003	0.003	0.000	0.000	0.000
173	A	173	LYS	1	0.944	0.982	59.627	0.003	0.003	0.000	0.000	0.000
174	A	174	ARG	1	0.839	0.912	57.081	0.001	0.001	0.000	0.000	0.000
175	A	175	MET	0	-0.025	-0.003	54.940	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.845	-0.875	58.769	-0.005	-0.005	0.000	0.000	0.000
177	A	177	PHE	0	0.039	0.030	61.174	-0.001	-0.001	0.000	0.000	0.000
178	A	178	ILE	0	0.007	0.002	56.617	0.000	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.031	0.007	54.827	-0.001	-0.001	0.000	0.000	0.000
180	A	180	ASP	-1	-0.778	-0.882	58.520	-0.008	-0.008	0.000	0.000	0.000
181	A	181	ARG	1	0.747	0.840	61.465	0.005	0.005	0.000	0.000	0.000
182	A	182	GLN	0	0.036	0.018	53.706	0.000	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.800	0.905	58.345	0.009	0.009	0.000	0.000	0.000
184	A	184	ARG	1	0.916	0.955	59.389	0.007	0.007	0.000	0.000	0.000
185	A	185	PHE	0	0.002	0.017	55.657	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.027	-0.007	54.721	-0.001	-0.001	0.000	0.000	0.000
187	A	187	ASN	0	0.008	-0.008	57.872	-0.001	-0.001	0.000	0.000	0.000
188	A	188	TYR	0	0.015	0.024	60.527	-0.001	-0.001	0.000	0.000	0.000
189	A	189	TYR	0	0.081	0.033	53.643	-0.001	-0.001	0.000	0.000	0.000
190	A	190	LYS	1	0.946	0.973	54.461	0.015	0.015	0.000	0.000	0.000
191	A	191	SER	0	-0.034	-0.006	58.636	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.026	0.033	61.199	0.000	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.023	0.009	55.140	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.034	0.025	56.965	-0.001	-0.001	0.000	0.000	0.000
195	A	195	LYS	1	0.849	0.943	59.422	0.012	0.012	0.000	0.000	0.000
196	A	196	PRO	0	0.045	0.026	61.481	0.000	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.001	0.003	63.247	0.000	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.022	0.008	57.445	0.000	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.040	0.025	59.312	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.062	0.031	56.019	0.000	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.018	-0.010	51.650	0.001	0.001	0.000	0.000	0.000
202	A	202	ASP	-1	-0.732	-0.853	56.005	-0.009	-0.009	0.000	0.000	0.000
203	A	203	ASP	-1	-0.784	-0.854	57.969	-0.011	-0.011	0.000	0.000	0.000
204	A	204	ILE	0	-0.014	0.005	58.158	0.001	0.001	0.000	0.000	0.000
205	A	205	ILE	0	-0.034	-0.021	55.728	0.001	0.001	0.000	0.000	0.000
206	A	206	LYS	1	0.844	0.931	60.307	0.009	0.009	0.000	0.000	0.000
207	A	207	SER	0	-0.001	-0.004	63.108	0.000	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.002	-0.001	62.187	0.000	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.028	-0.024	60.970	0.001	0.001	0.000	0.000	0.000
210	A	210	VAL	0	-0.027	0.002	65.057	0.000	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.007	0.027	68.024	0.000	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.832	-0.895	66.423	-0.006	-0.006	0.000	0.000	0.000
213	A	213	TYR	0	-0.054	-0.022	63.236	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.004	0.001	67.721	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.827	0.894	63.200	0.004	0.004	0.000	0.000	0.000
216	A	216	ASP	-1	-0.824	-0.918	68.575	-0.005	-0.005	0.000	0.000	0.000
217	A	217	GLU	-1	-0.749	-0.854	67.259	-0.007	-0.007	0.000	0.000	0.000
218	A	218	THR	0	-0.024	-0.007	66.897	0.000	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.013	0.002	65.704	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	-0.001	62.521	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.740	-0.816	62.362	-0.008	-0.008	0.000	0.000	0.000
222	A	222	SER	0	-0.004	0.002	62.665	0.000	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.029	0.000	56.578	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.856	0.908	57.757	0.009	0.009	0.000	0.000	0.000
225	A	225	THR	0	-0.016	-0.011	57.801	0.000	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.002	0.002	58.657	0.000	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.014	-0.010	54.725	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.012	0.009	53.195	0.000	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.933	0.959	54.004	0.005	0.005	0.000	0.000	0.000
230	A	230	LYS	1	0.783	0.888	53.381	0.001	0.001	0.000	0.000	0.000
231	A	231	ILE	0	0.025	0.019	47.682	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.036	0.022	49.802	-0.001	-0.001	0.000	0.000	0.000
233	A	233	SER	0	-0.056	-0.013	50.996	0.000	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.032	-0.003	49.122	0.002	0.002	0.000	0.000	0.000
235	A	235	HIS	0	0.080	0.032	44.301	-0.001	-0.001	0.000	0.000	0.000
236	A	236	GLY	0	-0.002	0.020	45.042	-0.001	-0.001	0.000	0.000	0.000
237	A	237	ILE	0	-0.032	-0.017	41.679	-0.001	-0.001	0.000	0.000	0.000
238	A	238	ASP	-1	-0.694	-0.830	45.114	-0.016	-0.016	0.000	0.000	0.000
239	A	239	ILE	0	-0.003	-0.018	42.573	-0.002	-0.002	0.000	0.000	0.000
240	A	240	ARG	1	0.789	0.882	44.422	0.015	0.015	0.000	0.000	0.000
241	A	241	ALA	0	0.014	0.019	46.990	-0.001	-0.001	0.000	0.000	0.000
242	A	242	ASN	0	-0.010	-0.002	40.821	-0.002	-0.002	0.000	0.000	0.000
243	A	243	SER	0	-0.014	-0.014	42.551	-0.002	-0.002	0.000	0.000	0.000
244	A	244	LEU	0	-0.021	0.009	37.569	-0.002	-0.002	0.000	0.000	0.000
245	A	245	PHE	0	-0.016	-0.006	39.014	-0.002	-0.002	0.000	0.000	0.000
246	A	246	THR	0	-0.014	-0.007	37.909	-0.001	-0.001	0.000	0.000	0.000
247	A	247	GLU	-1	-0.861	-0.902	35.130	-0.048	-0.048	0.000	0.000	0.000
248	A	248	GLN	0	0.014	-0.017	39.760	0.002	0.002	0.000	0.000	0.000
249	A	249	GLU	-1	-0.759	-0.843	38.457	-0.037	-0.037	0.000	0.000	0.000
250	A	250	LEU	0	0.049	0.012	35.478	0.002	0.002	0.000	0.000	0.000
251	A	251	LEU	0	0.009	0.020	40.041	0.002	0.002	0.000	0.000	0.000
252	A	252	ASN	0	-0.018	-0.005	43.371	0.003	0.003	0.000	0.000	0.000
253	A	253	ILE	0	0.020	0.033	39.145	0.002	0.002	0.000	0.000	0.000
254	A	254	TYR	0	-0.026	-0.042	42.375	0.002	0.002	0.000	0.000	0.000
255	A	255	SER	0	0.015	-0.001	43.798	0.002	0.002	0.000	0.000	0.000
256	A	256	GLN	0	0.006	0.016	45.172	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.728	-0.820	43.585	-0.012	-0.012	0.000	0.000	0.000
258	A	258	LEU	0	-0.002	0.006	46.919	0.002	0.002	0.000	0.000	0.000
259	A	259	LEU	0	-0.007	-0.003	48.841	0.001	0.001	0.000	0.000	0.000
260	A	260	ASN	0	-0.004	-0.003	50.653	0.000	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.847	0.911	48.007	0.013	0.013	0.000	0.000	0.000
262	A	262	GLY	0	0.064	0.045	50.851	0.001	0.001	0.000	0.000	0.000
263	A	263	ASN	0	-0.078	-0.040	45.304	0.002	0.002	0.000	0.000	0.000
264	A	264	LEU	0	0.053	0.012	46.325	-0.001	-0.001	0.000	0.000	0.000
265	A	265	ALA	0	0.005	0.021	43.174	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.008	41.696	-0.001	-0.001	0.000	0.000	0.000
267	A	267	ALA	0	0.019	0.000	41.463	-0.002	-0.002	0.000	0.000	0.000
268	A	268	SER	0	0.011	-0.011	41.374	-0.002	-0.002	0.000	0.000	0.000
269	A	269	ASP	-1	-0.803	-0.871	37.816	-0.010	-0.010	0.000	0.000	0.000
270	A	270	ILE	0	-0.032	-0.008	36.835	-0.002	-0.002	0.000	0.000	0.000
271	A	271	VAL	0	0.000	-0.006	37.318	-0.002	-0.002	0.000	0.000	0.000
272	A	272	ARG	1	0.816	0.909	34.926	0.006	0.006	0.000	0.000	0.000
273	A	273	LEU	0	-0.002	0.003	31.272	-0.001	-0.001	0.000	0.000	0.000
274	A	274	LEU	0	0.018	0.013	32.897	-0.004	-0.004	0.000	0.000	0.000
275	A	275	ALA	0	-0.003	0.009	34.788	-0.002	-0.002	0.000	0.000	0.000
276	A	276	LEU	0	0.014	-0.001	30.082	-0.001	-0.001	0.000	0.000	0.000
277	A	277	LYS	1	0.918	0.972	29.934	0.054	0.054	0.000	0.000	0.000
278	A	278	ASN	0	-0.015	-0.028	30.714	-0.008	-0.008	0.000	0.000	0.000
279	A	279	PHE	0	-0.026	-0.008	33.073	-0.001	-0.001	0.000	0.000	0.000
280	A	280	GLY	0	0.068	0.053	29.668	0.000	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.037	-0.013	29.268	0.003	0.003	0.000	0.000	0.000
282	A	282	VAL	0	0.002	-0.015	29.814	0.000	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.026	-0.028	32.077	-0.002	-0.002	0.000	0.000	0.000
284	A	284	LEU	0	0.010	-0.004	34.150	0.003	0.003	0.000	0.000	0.000
285	A	285	ASP	-1	-0.673	-0.782	36.880	-0.002	-0.002	0.000	0.000	0.000
286	A	286	VAL	0	-0.018	-0.018	39.771	0.001	0.001	0.000	0.000	0.000
287	A	287	ASP	-1	-0.767	-0.862	41.881	0.006	0.006	0.000	0.000	0.000
288	A	288	MET	0	-0.023	0.032	37.239	0.003	0.003	0.000	0.000	0.000
289	A	289	LEU	0	-0.001	0.007	39.612	-0.001	-0.001	0.000	0.000	0.000
290	A	290	PRO	0	0.018	0.010	37.413	0.001	0.001	0.000	0.000	0.000
291	A	291	GLY	0	0.002	0.037	35.613	0.001	0.001	0.000	0.000	0.000
292	A	292	ILE	0	-0.013	-0.012	36.640	-0.001	-0.001	0.000	0.000	0.000
293	A	293	HIS	0	0.006	0.021	36.768	0.006	0.006	0.000	0.000	0.000
294	A	294	SER	0	-0.031	-0.008	33.855	0.001	0.001	0.000	0.000	0.000
295	A	295	ASP	-1	-0.906	-0.937	35.974	0.041	0.041	0.000	0.000	0.000
296	A	296	LEU	0	0.034	0.041	38.349	-0.001	-0.001	0.000	0.000	0.000
297	A	297	PHE	0	0.049	-0.005	41.185	-0.001	-0.001	0.000	0.000	0.000
298	A	298	LYS	1	0.950	0.985	38.668	-0.045	-0.045	0.000	0.000	0.000
299	A	299	THR	0	-0.057	-0.037	41.137	0.001	0.001	0.000	0.000	0.000
300	A	300	ILE	0	-0.004	0.019	44.253	-0.001	-0.001	0.000	0.000	0.000
301	A	301	SER	0	-0.024	0.000	44.050	0.002	0.002	0.000	0.000	0.000
302	A	302	ARG	1	0.845	0.895	40.702	-0.037	-0.037	0.000	0.000	0.000
303	A	303	PRO	0	0.011	0.007	45.161	0.001	0.001	0.000	0.000	0.000
304	A	304	SER	0	0.020	0.002	46.339	0.000	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.043	-0.014	47.281	0.000	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.014	0.018	46.023	-0.001	-0.001	0.000	0.000	0.000
307	A	307	GLY	0	0.024	0.017	43.867	0.002	0.002	0.000	0.000	0.000
308	A	308	LEU	0	0.043	-0.005	37.145	-0.001	-0.001	0.000	0.000	0.000
309	A	309	ASP	-1	-0.687	-0.843	39.097	0.026	0.026	0.000	0.000	0.000
310	A	310	ARG	1	0.919	0.943	41.408	-0.019	-0.019	0.000	0.000	0.000
311	A	311	TRP	0	-0.029	-0.023	41.465	-0.002	-0.002	0.000	0.000	0.000
312	A	312	GLU	-1	-0.710	-0.794	38.708	0.032	0.032	0.000	0.000	0.000
313	A	313	MET	0	-0.015	0.014	41.965	-0.001	-0.001	0.000	0.000	0.000
314	A	314	ILE	0	0.001	-0.001	44.984	-0.001	-0.001	0.000	0.000	0.000
315	A	315	LYS	1	0.801	0.896	39.477	-0.034	-0.034	0.000	0.000	0.000
316	A	316	LEU	0	0.021	0.020	42.123	-0.001	-0.001	0.000	0.000	0.000
317	A	317	GLU	-1	-0.761	-0.854	45.664	0.015	0.015	0.000	0.000	0.000
318	A	318	ALA	0	-0.003	0.001	48.105	-0.001	-0.001	0.000	0.000	0.000
319	A	319	ILE	0	0.003	-0.013	43.906	-0.001	-0.001	0.000	0.000	0.000
320	A	320	MET	0	-0.034	-0.005	46.329	-0.001	-0.001	0.000	0.000	0.000
321	A	321	LYS	1	0.943	0.994	50.508	-0.014	-0.014	0.000	0.000	0.000
322	A	322	TYR	0	-0.051	-0.032	52.021	-0.001	-0.001	0.000	0.000	0.000
323	A	323	LYS	1	0.818	0.888	49.111	-0.016	-0.016	0.000	0.000	0.000
324	A	324	LYS	1	0.874	0.953	52.130	-0.011	-0.011	0.000	0.000	0.000
325	A	325	TYR	0	-0.027	-0.043	46.865	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.010	0.018	46.455	-0.001	-0.001	0.000	0.000	0.000
327	A	327	ASN	0	0.002	-0.011	50.966	0.001	0.001	0.000	0.000	0.000
328	A	328	ASN	0	-0.013	0.002	54.152	0.000	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.032	0.028	46.431	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.039	0.026	50.792	0.000	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.004	-0.016	52.134	0.001	0.001	0.000	0.000	0.000
332	A	332	GLU	-1	-0.943	-0.953	53.404	0.013	0.013	0.000	0.000	0.000
333	A	333	ASN	0	-0.023	-0.018	50.251	0.001	0.001	0.000	0.000	0.000
334	A	334	PHE	0	0.043	0.021	50.593	0.001	0.001	0.000	0.000	0.000
335	A	335	ASP	-1	-0.714	-0.791	52.508	0.014	0.014	0.000	0.000	0.000
336	A	336	LYS	1	0.903	0.969	54.537	-0.015	-0.015	0.000	0.000	0.000
337	A	337	LEU	0	-0.046	0.002	50.234	0.001	0.001	0.000	0.000	0.000
338	A	338	ASP	-1	-0.823	-0.909	54.002	0.021	0.021	0.000	0.000	0.000
339	A	339	GLN	0	0.007	-0.030	55.495	0.000	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.045	0.040	55.107	0.001	0.001	0.000	0.000	0.000
341	A	341	LEU	0	0.000	0.005	49.877	0.001	0.001	0.000	0.000	0.000
342	A	342	LYS	1	0.788	0.904	52.011	-0.016	-0.016	0.000	0.000	0.000
343	A	343	ASP	-1	-0.842	-0.917	53.849	0.018	0.018	0.000	0.000	0.000
344	A	344	ASN	0	0.008	0.050	50.222	0.000	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.017	-0.001	46.004	0.000	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.858	0.927	50.325	-0.016	-0.016	0.000	0.000	0.000
347	A	347	LEU	0	0.003	0.017	52.096	0.000	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.006	0.006	45.888	0.000	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.003	0.008	47.724	0.000	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.859	-0.902	49.368	0.015	0.015	0.000	0.000	0.000
351	A	351	SER	0	-0.102	-0.034	48.864	0.000	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.890	0.971	44.224	-0.027	-0.027	0.000	0.000	0.000
353	A	353	SER	0	-0.024	-0.018	48.293	-0.002	-0.002	0.000	0.000	0.000
354	A	354	GLU	-1	-0.856	-0.891	45.467	0.015	0.015	0.000	0.000	0.000
355	A	355	LYS	1	0.827	0.904	44.168	-0.009	-0.009	0.000	0.000	0.000
356	A	356	SER	0	0.046	0.041	40.965	0.001	0.001	0.000	0.000	0.000
357	A	357	GLU	-1	-0.750	-0.834	40.760	0.023	0.023	0.000	0.000	0.000
358	A	358	ILE	0	-0.039	-0.019	42.665	0.002	0.002	0.000	0.000	0.000
359	A	359	PHE	0	-0.016	-0.015	39.893	0.001	0.001	0.000	0.000	0.000
360	A	360	SER	0	0.011	0.010	34.869	-0.001	-0.001	0.000	0.000	0.000
361	A	361	LYS	1	0.853	0.930	34.650	-0.016	-0.016	0.000	0.000	0.000
362	A	362	LEU	0	-0.006	0.007	31.614	0.004	0.004	0.000	0.000	0.000
363	A	363	GLU	-1	-0.868	-0.932	29.921	0.026	0.026	0.000	0.000	0.000
364	A	364	ASN	0	-0.008	0.012	25.707	-0.010	-0.010	0.000	0.000	0.000
365	A	365	LEU	0	0.035	0.035	26.102	0.007	0.007	0.000	0.000	0.000
366	A	366	ASN	0	0.003	-0.007	20.815	-0.016	-0.016	0.000	0.000	0.000
367	A	367	VAL	0	0.050	0.036	20.668	0.010	0.010	0.000	0.000	0.000
368	A	368	SER	0	0.043	0.028	16.539	-0.016	-0.016	0.000	0.000	0.000
369	A	369	ASP	-1	-0.818	-0.917	18.314	-0.122	-0.122	0.000	0.000	0.000
370	A	370	LEU	0	0.014	0.010	15.336	-0.002	-0.002	0.000	0.000	0.000
371	A	371	GLU	-1	-0.780	-0.857	19.246	0.011	0.011	0.000	0.000	0.000
372	A	372	ILE	0	0.021	0.025	21.058	-0.002	-0.002	0.000	0.000	0.000
373	A	373	LYS	1	0.789	0.912	21.131	-0.034	-0.034	0.000	0.000	0.000
374	A	374	ILE	0	-0.022	-0.004	25.336	-0.004	-0.004	0.000	0.000	0.000
375	A	375	ALA	0	0.039	0.036	28.215	0.006	0.006	0.000	0.000	0.000
376	A	376	PHE	0	-0.030	-0.044	25.315	-0.001	-0.001	0.000	0.000	0.000
377	A	377	ALA	0	0.088	0.037	31.359	0.001	0.001	0.000	0.000	0.000
378	A	378	LEU	0	0.011	0.003	34.561	-0.001	-0.001	0.000	0.000	0.000
379	A	379	GLY	0	-0.012	0.000	30.687	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.032	-0.009	29.990	0.000	0.000	0.000	0.000	0.000
381	A	381	VAL	0	0.010	0.015	27.594	0.001	0.001	0.000	0.000	0.000
382	A	382	ILE	0	0.045	0.012	30.728	-0.002	-0.002	0.000	0.000	0.000
383	A	383	ASN	0	-0.017	-0.010	32.896	0.003	0.003	0.000	0.000	0.000
384	A	384	GLN	0	0.038	0.047	33.893	0.000	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.009	-0.007	32.955	0.000	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.048	-0.019	29.821	0.001	0.001	0.000	0.000	0.000
387	A	387	ILE	0	0.000	0.010	26.310	0.000	0.000	0.000	0.000	0.000
388	A	388	SER	0	0.021	0.000	25.461	-0.002	-0.002	0.000	0.000	0.000
389	A	389	LYS	1	0.897	0.958	20.285	0.047	0.047	0.000	0.000	0.000
390	A	390	GLN	0	0.012	0.060	25.959	-0.006	-0.006	0.000	0.000	0.000
391	A	391	GLY	0	0.012	0.010	26.313	-0.006	-0.006	0.000	0.000	0.000
392	A	392	SER	0	-0.061	-0.009	22.892	-0.011	-0.011	0.000	0.000	0.000
393	A	393	TYR	0	0.016	-0.007	20.510	0.001	0.001	0.000	0.000	0.000
394	A	394	LEU	0	-0.020	-0.019	20.599	0.005	0.005	0.000	0.000	0.000
395	A	395	THR	0	0.009	0.006	23.630	0.008	0.008	0.000	0.000	0.000
396	A	396	ASN	0	0.010	-0.006	26.133	0.010	0.010	0.000	0.000	0.000
397	A	397	LEU	0	0.011	0.013	22.340	0.002	0.002	0.000	0.000	0.000
398	A	398	VAL	0	-0.033	-0.010	26.731	0.004	0.004	0.000	0.000	0.000
399	A	399	ILE	0	-0.012	-0.002	29.301	0.003	0.003	0.000	0.000	0.000
400	A	400	GLU	-1	-0.823	-0.895	28.968	-0.054	-0.054	0.000	0.000	0.000
401	A	401	GLN	0	-0.024	0.003	28.073	0.006	0.006	0.000	0.000	0.000
402	A	402	VAL	0	-0.018	0.000	31.700	0.003	0.003	0.000	0.000	0.000
403	A	403	LYS	1	0.808	0.914	33.478	0.052	0.052	0.000	0.000	0.000
404	A	404	ASN	0	0.010	0.010	33.391	0.001	0.001	0.000	0.000	0.000
405	A	405	ARG	1	0.795	0.875	31.646	0.024	0.024	0.000	0.000	0.000
406	A	406	TYR	0	-0.018	-0.042	37.203	0.003	0.003	0.000	0.000	0.000
407	A	407	GLN	0	-0.017	0.014	37.312	0.002	0.002	0.000	0.000	0.000
408	A	408	PHE	0	0.031	0.013	38.924	0.002	0.002	0.000	0.000	0.000
409	A	409	LEU	0	-0.012	-0.011	40.850	0.002	0.002	0.000	0.000	0.000
410	A	410	ASN	0	0.013	-0.013	43.235	0.003	0.003	0.000	0.000	0.000
411	A	411	GLN	0	0.033	0.040	42.802	0.000	0.000	0.000	0.000	0.000
412	A	412	HIS	0	0.024	0.050	43.639	0.002	0.002	0.000	0.000	0.000
413	A	413	LEU	0	-0.008	0.005	47.200	0.001	0.001	0.000	0.000	0.000
414	A	414	ASN	0	0.021	0.011	47.633	0.002	0.002	0.000	0.000	0.000
415	A	415	PRO	0	0.043	0.037	49.700	0.001	0.001	0.000	0.000	0.000
416	A	416	ALA	0	0.038	0.034	52.328	0.001	0.001	0.000	0.000	0.000
417	A	417	ILE	0	-0.053	-0.006	51.363	0.001	0.001	0.000	0.000	0.000
418	A	418	GLU	-1	-0.920	-0.929	52.900	-0.018	-0.018	0.000	0.000	0.000
419	A	419	SER	0	-0.063	-0.020	56.337	0.000	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.886	-0.949	58.608	-0.010	-0.010	0.000	0.000	0.000
421	A	421	ASN	0	-0.033	-0.012	59.637	0.001	0.001	0.000	0.000	0.000
422	A	422	ASN	0	0.033	0.013	60.421	0.000	0.000	0.000	0.000	0.000
423	A	423	PHE	0	0.046	0.008	54.419	0.000	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.006	0.005	57.537	0.000	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.751	-0.877	58.371	-0.008	-0.008	0.000	0.000	0.000
426	A	426	THR	0	-0.038	-0.018	54.547	-0.001	-0.001	0.000	0.000	0.000
427	A	427	THR	0	-0.017	-0.018	53.140	-0.001	-0.001	0.000	0.000	0.000
428	A	428	LYS	1	0.871	0.942	53.527	0.008	0.008	0.000	0.000	0.000
429	A	429	ILE	0	-0.002	0.020	54.030	0.000	0.000	0.000	0.000	0.000
430	A	430	PHE	0	0.026	0.010	46.390	-0.001	-0.001	0.000	0.000	0.000
431	A	431	HIS	0	-0.012	-0.023	49.756	0.000	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.794	-0.861	49.959	-0.010	-0.010	0.000	0.000	0.000
433	A	433	SER	0	-0.050	-0.044	48.244	-0.001	-0.001	0.000	0.000	0.000
434	A	434	LEU	0	0.009	0.023	43.864	-0.001	-0.001	0.000	0.000	0.000
435	A	435	PHE	0	-0.005	0.000	45.402	-0.001	-0.001	0.000	0.000	0.000
436	A	436	ASN	0	-0.003	0.007	46.721	0.001	0.001	0.000	0.000	0.000
437	A	437	SER	0	-0.051	-0.025	42.966	-0.001	-0.001	0.000	0.000	0.000
438	A	438	ALA	0	0.013	0.004	41.954	-0.001	-0.001	0.000	0.000	0.000
439	A	439	THR	0	0.027	0.016	37.885	0.000	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.002	-0.021	36.583	0.001	0.001	0.000	0.000	0.000
441	A	441	GLU	-1	-0.915	-0.955	31.830	-0.024	-0.024	0.000	0.000	0.000
442	A	442	ASN	0	0.025	0.007	34.869	0.003	0.003	0.000	0.000	0.000
443	A	443	SER	0	0.051	0.034	37.280	0.002	0.002	0.000	0.000	0.000
444	A	444	MET	0	0.013	0.011	37.493	0.001	0.001	0.000	0.000	0.000
445	A	445	PHE	0	0.036	0.015	36.751	0.001	0.001	0.000	0.000	0.000
446	A	446	LEU	0	-0.008	0.005	38.761	0.000	0.000	0.000	0.000	0.000
447	A	447	THR	0	0.019	-0.008	42.195	0.000	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.897	0.965	37.982	0.003	0.003	0.000	0.000	0.000
449	A	449	ILE	0	0.017	0.013	40.830	0.001	0.001	0.000	0.000	0.000
450	A	450	ALA	0	0.059	0.048	43.616	0.000	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.053	-0.006	45.834	0.000	0.000	0.000	0.000	0.000
452	A	452	TYR	0	0.011	-0.028	44.827	0.000	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.007	-0.004	47.400	0.000	0.000	0.000	0.000	0.000
454	A	454	GLN	0	0.096	0.044	50.758	0.000	0.000	0.000	0.000	0.000
455	A	455	VAL	0	-0.036	-0.013	45.883	0.001	0.001	0.000	0.000	0.000
456	A	456	GLY	0	-0.048	-0.021	48.964	-0.001	-0.001	0.000	0.000	0.000
457	A	457	PHE	0	-0.035	-0.020	50.608	0.001	0.001	0.000	0.000	0.000
458	A	458	MET	0	-0.019	0.002	52.554	0.000	0.000	0.000	0.000	0.000
459	A	459	PRO	0	0.046	0.049	51.568	0.000	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.918	-0.977	48.053	0.003	0.003	0.000	0.000	0.000
461	A	461	ALA	0	-0.022	0.027	47.509	0.000	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.982	0.974	42.079	-0.003	-0.003	0.000	0.000	0.000
463	A	463	SER	0	0.036	0.002	42.107	0.000	0.000	0.000	0.000	0.000
464	A	464	THR	0	0.040	0.002	40.457	-0.001	-0.001	0.000	0.000	0.000
465	A	465	ILE	0	-0.028	0.003	36.786	-0.001	-0.001	0.000	0.000	0.000
466	A	466	SER	0	-0.012	-0.017	36.447	0.000	0.000	0.000	0.000	0.000
467	A	467	LEU	0	-0.050	0.003	37.020	-0.002	-0.002	0.000	0.000	0.000
468	A	468	SER	0	0.017	-0.025	36.549	-0.002	-0.002	0.000	0.000	0.000
469	A	469	GLY	0	0.064	0.044	36.152	0.000	0.000	0.000	0.000	0.000
470	A	470	PRO	0	-0.011	-0.013	33.035	-0.002	-0.002	0.000	0.000	0.000
471	A	471	GLY	0	0.021	0.018	31.871	0.000	0.000	0.000	0.000	0.000
472	A	472	ALA	0	-0.011	0.000	31.608	-0.002	-0.002	0.000	0.000	0.000
473	A	473	TYR	0	0.054	0.010	28.779	-0.004	-0.004	0.000	0.000	0.000
474	A	474	ALA	0	-0.019	-0.003	27.330	-0.001	-0.001	0.000	0.000	0.000
475	A	475	SER	0	0.021	0.010	26.660	0.000	0.000	0.000	0.000	0.000
476	A	476	ALA	0	0.037	0.041	26.055	-0.005	-0.005	0.000	0.000	0.000
477	A	477	TYR	0	-0.019	-0.034	22.255	-0.006	-0.006	0.000	0.000	0.000
478	A	478	TYR	0	0.010	0.018	21.696	-0.005	-0.005	0.000	0.000	0.000
479	A	479	ASP	-1	-0.729	-0.857	21.864	-0.055	-0.055	0.000	0.000	0.000
480	A	480	PHE	0	0.023	0.012	16.253	-0.013	-0.013	0.000	0.000	0.000
481	A	481	ILE	0	0.004	0.022	16.824	-0.019	-0.019	0.000	0.000	0.000
482	A	482	ASN	0	0.003	0.007	16.851	-0.007	-0.007	0.000	0.000	0.000
483	A	483	LEU	0	-0.012	0.019	14.891	-0.011	-0.011	0.000	0.000	0.000
484	A	484	GLN	0	-0.067	-0.008	19.221	-0.001	-0.001	0.000	0.000	0.000
485	A	485	GLU	-1	-0.807	-0.904	22.993	-0.095	-0.095	0.000	0.000	0.000
486	A	486	ASN	0	-0.017	-0.006	26.106	0.005	0.005	0.000	0.000	0.000
487	A	487	THR	0	-0.049	-0.017	25.877	0.006	0.006	0.000	0.000	0.000
488	A	488	ILE	0	0.074	0.032	28.893	0.002	0.002	0.000	0.000	0.000
489	A	489	GLU	-1	-0.858	-0.877	31.789	-0.003	-0.003	0.000	0.000	0.000
490	A	490	LYS	1	0.908	0.977	26.492	0.022	0.022	0.000	0.000	0.000
491	A	491	THR	0	0.048	0.029	26.931	-0.001	-0.001	0.000	0.000	0.000
492	A	492	LEU	0	-0.021	-0.008	20.754	0.002	0.002	0.000	0.000	0.000
493	A	493	LYS	1	0.922	1.004	18.854	-0.081	-0.081	0.000	0.000	0.000
494	A	494	ALA	0	0.065	0.021	23.211	0.001	0.001	0.000	0.000	0.000
495	A	495	SER	0	0.016	-0.013	19.616	-0.003	-0.003	0.000	0.000	0.000
496	A	496	ASP	-1	-0.762	-0.813	17.933	0.076	0.076	0.000	0.000	0.000
497	A	497	LEU	0	0.023	0.022	19.809	-0.007	-0.007	0.000	0.000	0.000
498	A	498	ILE	0	0.011	0.008	20.952	-0.005	-0.005	0.000	0.000	0.000
499	A	499	GLU	-1	-0.884	-0.944	16.929	0.117	0.117	0.000	0.000	0.000
500	A	500	PHE	0	-0.040	-0.009	18.348	-0.006	-0.006	0.000	0.000	0.000
501	A	501	LYS	1	0.854	0.944	22.370	-0.052	-0.052	0.000	0.000	0.000
502	A	502	PHE	0	0.009	0.007	25.123	0.003	0.003	0.000	0.000	0.000
503	A	503	PRO	0	0.027	0.017	25.241	0.003	0.003	0.000	0.000	0.000
504	A	504	GLU	-1	-0.806	-0.901	27.592	0.043	0.043	0.000	0.000	0.000
505	A	505	ASN	0	-0.025	-0.002	30.062	-0.005	-0.005	0.000	0.000	0.000
506	A	506	ASN	0	-0.024	-0.005	29.026	-0.001	-0.001	0.000	0.000	0.000
507	A	507	LEU	0	0.022	0.014	32.307	-0.004	-0.004	0.000	0.000	0.000
508	A	508	SER	0	0.009	-0.009	34.673	0.004	0.004	0.000	0.000	0.000
509	A	509	GLN	0	0.011	-0.026	34.386	0.001	0.001	0.000	0.000	0.000
510	A	510	LEU	0	-0.007	0.018	38.313	-0.001	-0.001	0.000	0.000	0.000
511	A	511	THR	0	0.004	-0.025	41.335	0.000	0.000	0.000	0.000	0.000
512	A	512	GLU	-1	-0.735	-0.836	44.098	0.009	0.009	0.000	0.000	0.000
513	A	513	GLN	0	-0.012	-0.015	46.506	-0.001	-0.001	0.000	0.000	0.000
514	A	514	GLU	-1	-0.827	-0.890	40.374	0.011	0.011	0.000	0.000	0.000
515	A	515	ILE	0	-0.012	-0.017	44.154	0.000	0.000	0.000	0.000	0.000
516	A	516	ASN	0	-0.079	-0.032	45.979	0.000	0.000	0.000	0.000	0.000
517	A	517	SER	0	-0.033	-0.008	45.250	-0.001	-0.001	0.000	0.000	0.000
518	A	518	LEU	0	-0.015	0.018	40.902	-0.001	-0.001	0.000	0.000	0.000
519	A	519	TRP	0	-0.080	-0.044	44.113	0.000	0.000	0.000	0.000	0.000
520	A	520	SER	0	0.077	0.022	45.868	0.001	0.001	0.000	0.000	0.000
521	A	521	PHE	0	-0.057	0.008	48.782	0.000	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.767	-0.909	49.052	0.006	0.006	0.000	0.000	0.000
523	A	523	GLN	0	0.051	-0.020	50.704	0.000	0.000	0.000	0.000	0.000
524	A	524	ALA	0	-0.041	-0.007	53.360	0.000	0.000	0.000	0.000	0.000
525	A	525	SER	0	0.026	0.016	53.030	0.000	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.018	0.015	54.898	0.000	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.966	1.001	56.636	-0.005	-0.005	0.000	0.000	0.000
528	A	528	TYR	0	-0.007	0.001	57.904	0.000	0.000	0.000	0.000	0.000
529	A	529	GLN	0	0.055	0.042	54.649	-0.001	-0.001	0.000	0.000	0.000
530	A	530	PHE	0	0.033	0.018	59.842	0.000	0.000	0.000	0.000	0.000
531	A	531	GLU	-1	-0.833	-0.903	62.369	0.003	0.003	0.000	0.000	0.000
532	A	532	LYS	1	0.819	0.901	62.892	-0.002	-0.002	0.000	0.000	0.000
533	A	533	TYR	0	0.006	0.028	58.867	0.000	0.000	0.000	0.000	0.000
534	A	534	VAL	0	0.057	0.030	65.380	0.000	0.000	0.000	0.000	0.000
535	A	535	ARG	1	0.845	0.923	65.442	-0.004	-0.004	0.000	0.000	0.000
536	A	536	ASP	-1	-0.852	-0.921	66.705	0.002	0.002	0.000	0.000	0.000
537	A	537	TYR	0	-0.046	-0.015	69.596	0.000	0.000	0.000	0.000	0.000
538	A	538	THR	0	-0.032	-0.012	71.124	0.000	0.000	0.000	0.000	0.000
539	A	539	NME	0	-0.003	0.015	73.014	0.000	0.000	0.000	0.000	0.000
540	A	601	HOH	0	-0.009	-0.014	40.387	0.000	0.000	0.000	0.000	0.000
541	A	602	HOH	0	-0.016	-0.021	35.386	0.001	0.001	0.000	0.000	0.000
542	A	603	HOH	0	-0.024	-0.019	49.798	0.000	0.000	0.000	0.000	0.000
543	A	604	HOH	0	0.011	-0.012	40.896	0.001	0.001	0.000	0.000	0.000
544	A	605	HOH	0	-0.004	0.006	46.221	0.000	0.000	0.000	0.000	0.000
545	A	606	HOH	0	0.003	0.000	34.610	-0.001	-0.001	0.000	0.000	0.000
546	A	607	HOH	0	-0.001	0.013	43.156	0.001	0.001	0.000	0.000	0.000
547	A	608	HOH	0	-0.027	-0.035	55.436	0.000	0.000	0.000	0.000	0.000
548	A	609	HOH	0	0.008	-0.013	56.059	0.000	0.000	0.000	0.000	0.000
549	A	610	HOH	0	-0.003	-0.018	49.425	0.000	0.000	0.000	0.000	0.000
550	A	611	HOH	0	0.014	0.001	50.015	0.000	0.000	0.000	0.000	0.000
551	A	612	HOH	0	-0.047	-0.030	13.827	0.012	0.012	0.000	0.000	0.000
552	A	613	HOH	0	-0.063	-0.064	38.829	0.001	0.001	0.000	0.000	0.000
553	A	614	HOH	0	-0.009	-0.014	27.382	0.002	0.002	0.000	0.000	0.000
554	A	615	HOH	0	0.004	0.010	20.736	-0.004	-0.004	0.000	0.000	0.000
555	A	616	HOH	0	-0.025	-0.015	56.983	0.000	0.000	0.000	0.000	0.000
556	A	617	HOH	0	-0.004	-0.005	44.189	0.000	0.000	0.000	0.000	0.000
557	A	618	HOH	0	-0.022	-0.026	34.539	0.001	0.001	0.000	0.000	0.000
558	A	619	HOH	0	-0.051	-0.038	52.943	0.000	0.000	0.000	0.000	0.000
559	A	620	HOH	0	-0.031	-0.021	7.998	0.001	0.001	0.000	0.000	0.000
560	A	621	HOH	0	-0.012	-0.014	36.147	-0.001	-0.001	0.000	0.000	0.000
561	A	622	HOH	0	0.023	0.002	28.401	0.002	0.002	0.000	0.000	0.000
562	A	623	HOH	0	-0.010	-0.018	45.777	0.000	0.000	0.000	0.000	0.000
563	A	624	HOH	0	-0.050	-0.040	15.217	0.008	0.008	0.000	0.000	0.000
564	A	625	HOH	0	0.000	0.003	51.947	0.000	0.000	0.000	0.000	0.000
565	A	626	HOH	0	0.025	0.014	42.726	-0.001	-0.001	0.000	0.000	0.000
566	A	628	HOH	0	-0.048	-0.050	40.325	0.001	0.001	0.000	0.000	0.000
567	A	629	HOH	0	0.025	0.022	49.829	0.000	0.000	0.000	0.000	0.000
568	A	630	HOH	0	0.010	0.001	21.054	0.005	0.005	0.000	0.000	0.000
569	A	631	HOH	0	-0.056	-0.045	23.708	0.002	0.002	0.000	0.000	0.000
570	A	632	HOH	0	-0.014	-0.014	22.216	0.001	0.001	0.000	0.000	0.000
571	A	635	HOH	0	0.013	-0.007	36.833	0.001	0.001	0.000	0.000	0.000
572	A	636	HOH	0	-0.051	-0.034	18.149	0.003	0.003	0.000	0.000	0.000
573	A	637	HOH	0	0.025	0.033	39.306	-0.001	-0.001	0.000	0.000	0.000
574	A	638	HOH	0	-0.032	-0.022	54.815	0.000	0.000	0.000	0.000	0.000
575	A	639	HOH	0	-0.044	-0.033	19.286	0.004	0.004	0.000	0.000	0.000
576	A	640	HOH	0	-0.017	-0.035	48.775	0.000	0.000	0.000	0.000	0.000
577	A	641	HOH	0	-0.021	-0.014	52.731	0.000	0.000	0.000	0.000	0.000
578	A	643	HOH	0	0.034	0.033	62.143	0.000	0.000	0.000	0.000	0.000
579	A	644	HOH	0	0.019	0.009	39.867	-0.001	-0.001	0.000	0.000	0.000
580	A	645	HOH	0	-0.058	-0.056	39.392	0.001	0.001	0.000	0.000	0.000
581	A	646	HOH	0	0.011	0.005	20.234	0.000	0.000	0.000	0.000	0.000
582	A	647	HOH	0	0.019	0.015	33.429	0.000	0.000	0.000	0.000	0.000
583	A	648	HOH	0	-0.002	0.000	50.247	0.000	0.000	0.000	0.000	0.000
584	A	649	HOH	0	0.008	0.009	45.295	0.000	0.000	0.000	0.000	0.000
585	A	650	HOH	0	-0.018	-0.019	57.256	0.000	0.000	0.000	0.000	0.000
586	A	652	HOH	0	0.026	0.013	46.356	0.000	0.000	0.000	0.000	0.000
587	A	653	HOH	0	-0.040	-0.032	8.243	0.021	0.021	0.000	0.000	0.000
588	A	654	HOH	0	-0.032	-0.028	68.860	0.000	0.000	0.000	0.000	0.000
589	A	656	HOH	0	0.028	0.025	34.495	-0.001	-0.001	0.000	0.000	0.000
590	A	657	HOH	0	0.009	0.009	21.395	0.000	0.000	0.000	0.000	0.000
591	A	658	HOH	0	-0.010	-0.010	16.554	-0.003	-0.003	0.000	0.000	0.000
592	A	659	HOH	0	-0.006	-0.002	31.808	0.000	0.000	0.000	0.000	0.000
593	A	660	HOH	0	-0.050	-0.034	5.913	0.129	0.129	0.000	0.000	0.000
594	A	661	HOH	0	-0.066	-0.053	59.615	0.000	0.000	0.000	0.000	0.000
595	A	662	HOH	0	-0.006	-0.014	13.661	0.005	0.005	0.000	0.000	0.000
596	A	663	HOH	0	-0.022	-0.020	57.994	0.000	0.000	0.000	0.000	0.000
597	A	664	HOH	0	0.002	0.012	61.064	0.000	0.000	0.000	0.000	0.000
598	A	665	HOH	0	0.017	0.004	33.420	0.000	0.000	0.000	0.000	0.000
599	A	666	HOH	0	-0.044	-0.026	22.988	-0.001	-0.001	0.000	0.000	0.000
600	A	668	HOH	0	-0.031	-0.022	17.575	0.002	0.002	0.000	0.000	0.000
601	A	669	HOH	0	-0.020	-0.019	34.190	0.001	0.001	0.000	0.000	0.000
602	A	671	HOH	0	-0.032	-0.024	64.166	0.000	0.000	0.000	0.000	0.000
603	A	673	HOH	0	-0.003	0.016	46.681	-0.001	-0.001	0.000	0.000	0.000
604	A	674	HOH	0	-0.003	0.000	47.896	0.000	0.000	0.000	0.000	0.000
605	A	675	HOH	0	-0.029	-0.026	40.236	0.000	0.000	0.000	0.000	0.000
606	A	676	HOH	0	-0.003	-0.009	66.945	0.000	0.000	0.000	0.000	0.000
607	A	677	HOH	0	-0.006	-0.013	43.956	0.001	0.001	0.000	0.000	0.000
608	A	678	HOH	0	-0.023	-0.022	61.900	0.000	0.000	0.000	0.000	0.000
609	A	679	HOH	0	-0.015	-0.018	65.484	0.000	0.000	0.000	0.000	0.000
610	A	681	HOH	0	-0.035	-0.040	21.438	0.003	0.003	0.000	0.000	0.000
611	A	682	HOH	0	-0.050	-0.036	49.731	0.000	0.000	0.000	0.000	0.000
612	A	683	HOH	0	-0.006	-0.016	49.115	0.001	0.001	0.000	0.000	0.000
613	A	684	HOH	0	-0.024	-0.017	52.424	0.000	0.000	0.000	0.000	0.000
614	A	685	HOH	0	-0.006	-0.014	31.447	0.000	0.000	0.000	0.000	0.000
615	A	686	HOH	0	0.000	0.006	25.958	0.001	0.001	0.000	0.000	0.000
616	A	687	HOH	0	-0.042	-0.038	51.816	0.000	0.000	0.000	0.000	0.000
617	A	688	HOH	0	0.002	-0.003	29.054	0.000	0.000	0.000	0.000	0.000
618	A	689	HOH	0	-0.009	-0.007	47.304	0.000	0.000	0.000	0.000	0.000
619	A	690	HOH	0	-0.028	-0.019	13.035	0.016	0.016	0.000	0.000	0.000
620	A	692	HOH	0	-0.026	-0.028	23.831	0.003	0.003	0.000	0.000	0.000
621	A	693	HOH	0	0.061	0.062	44.924	-0.001	-0.001	0.000	0.000	0.000
622	A	694	HOH	0	-0.011	-0.008	20.716	0.000	0.000	0.000	0.000	0.000
623	A	695	HOH	0	0.024	0.020	28.002	0.002	0.002	0.000	0.000	0.000
624	A	696	HOH	0	-0.024	-0.006	64.543	0.000	0.000	0.000	0.000	0.000
625	A	697	HOH	0	0.026	0.014	22.738	-0.004	-0.004	0.000	0.000	0.000
626	A	699	HOH	0	-0.014	-0.015	27.317	-0.002	-0.002	0.000	0.000	0.000
627	A	700	HOH	0	-0.041	-0.048	48.339	0.000	0.000	0.000	0.000	0.000
628	A	701	HOH	0	0.014	0.015	23.355	0.000	0.000	0.000	0.000	0.000
629	A	702	HOH	0	0.034	0.019	23.302	-0.007	-0.007	0.000	0.000	0.000
630	A	703	HOH	0	0.025	0.018	30.015	0.001	0.001	0.000	0.000	0.000
631	A	704	HOH	0	-0.049	-0.039	52.011	0.000	0.000	0.000	0.000	0.000
632	A	705	HOH	0	-0.024	-0.030	21.536	0.003	0.003	0.000	0.000	0.000
633	A	706	HOH	0	-0.020	-0.014	50.904	0.000	0.000	0.000	0.000	0.000
634	A	707	HOH	0	-0.007	-0.035	28.315	-0.001	-0.001	0.000	0.000	0.000
635	A	708	HOH	0	0.005	-0.024	57.288	0.000	0.000	0.000	0.000	0.000
636	A	710	HOH	0	-0.009	-0.002	42.338	0.000	0.000	0.000	0.000	0.000
637	A	713	HOH	0	-0.010	-0.012	45.100	-0.001	-0.001	0.000	0.000	0.000
638	A	715	HOH	0	-0.027	-0.029	63.160	0.000	0.000	0.000	0.000	0.000
639	A	717	HOH	0	0.028	0.031	42.111	0.000	0.000	0.000	0.000	0.000
640	A	718	HOH	0	0.003	0.006	50.605	0.000	0.000	0.000	0.000	0.000
641	A	720	HOH	0	0.028	0.031	47.811	0.000	0.000	0.000	0.000	0.000
642	A	721	HOH	0	0.038	0.023	29.601	0.000	0.000	0.000	0.000	0.000
643	A	723	HOH	0	-0.027	-0.022	46.013	0.000	0.000	0.000	0.000	0.000
644	A	724	HOH	0	-0.073	-0.054	27.132	0.002	0.002	0.000	0.000	0.000
645	A	725	HOH	0	-0.048	-0.057	25.029	0.000	0.000	0.000	0.000	0.000
646	A	726	HOH	0	-0.035	-0.026	64.657	0.000	0.000	0.000	0.000	0.000
647	A	727	HOH	0	-0.036	-0.024	20.523	0.002	0.002	0.000	0.000	0.000
648	A	728	HOH	0	-0.004	-0.007	15.120	-0.010	-0.010	0.000	0.000	0.000
649	A	730	HOH	0	-0.002	-0.006	44.055	0.000	0.000	0.000	0.000	0.000
650	A	731	HOH	0	-0.028	-0.017	24.325	0.003	0.003	0.000	0.000	0.000
651	A	732	HOH	0	-0.020	-0.014	68.150	0.000	0.000	0.000	0.000	0.000
652	A	733	HOH	0	0.011	0.006	68.691	0.000	0.000	0.000	0.000	0.000
653	A	735	HOH	0	-0.001	-0.006	48.186	0.000	0.000	0.000	0.000	0.000
654	A	737	HOH	0	0.046	0.025	34.928	-0.001	-0.001	0.000	0.000	0.000
655	A	738	HOH	0	-0.040	-0.048	22.363	0.006	0.006	0.000	0.000	0.000
656	A	739	HOH	0	-0.027	-0.033	18.688	0.004	0.004	0.000	0.000	0.000
657	A	740	HOH	0	0.032	0.021	43.668	0.000	0.000	0.000	0.000	0.000
658	A	741	HOH	0	0.028	0.017	40.326	0.000	0.000	0.000	0.000	0.000
659	A	742	HOH	0	-0.045	-0.032	39.649	0.000	0.000	0.000	0.000	0.000
660	A	743	HOH	0	-0.029	-0.024	17.865	-0.010	-0.010	0.000	0.000	0.000
661	A	744	HOH	0	-0.019	-0.048	20.021	-0.001	-0.001	0.000	0.000	0.000
662	A	745	HOH	0	0.011	0.008	39.544	0.000	0.000	0.000	0.000	0.000
663	A	746	HOH	0	0.012	-0.003	38.594	-0.001	-0.001	0.000	0.000	0.000
664	A	747	HOH	0	0.001	0.006	31.788	-0.001	-0.001	0.000	0.000	0.000
665	A	748	HOH	0	-0.010	-0.012	35.319	0.000	0.000	0.000	0.000	0.000
666	A	750	HOH	0	0.016	0.005	25.000	0.003	0.003	0.000	0.000	0.000
667	A	752	HOH	0	-0.007	-0.006	48.810	0.000	0.000	0.000	0.000	0.000
668	A	753	HOH	0	0.000	-0.003	19.463	0.000	0.000	0.000	0.000	0.000
669	A	756	HOH	0	-0.003	-0.001	30.159	-0.001	-0.001	0.000	0.000	0.000
670	A	758	HOH	0	-0.026	-0.034	14.827	-0.015	-0.015	0.000	0.000	0.000
671	A	759	HOH	0	-0.020	-0.024	67.425	0.000	0.000	0.000	0.000	0.000
672	A	760	HOH	0	-0.070	-0.053	70.235	0.000	0.000	0.000	0.000	0.000
673	A	761	HOH	0	-0.021	-0.023	47.418	0.000	0.000	0.000	0.000	0.000
674	A	762	HOH	0	0.013	-0.002	56.166	0.000	0.000	0.000	0.000	0.000
675	A	763	HOH	0	0.021	0.018	30.731	0.001	0.001	0.000	0.000	0.000
676	A	764	HOH	0	-0.011	-0.024	50.964	0.000	0.000	0.000	0.000	0.000
677	A	765	HOH	0	-0.014	-0.015	27.743	0.000	0.000	0.000	0.000	0.000
678	A	766	HOH	0	0.011	0.013	26.310	-0.004	-0.004	0.000	0.000	0.000
679	A	767	HOH	0	-0.028	-0.022	53.411	0.000	0.000	0.000	0.000	0.000
680	A	768	HOH	0	-0.011	-0.017	22.476	-0.001	-0.001	0.000	0.000	0.000
681	A	769	HOH	0	0.050	0.025	37.531	0.001	0.001	0.000	0.000	0.000
682	A	770	HOH	0	-0.024	-0.022	28.908	0.002	0.002	0.000	0.000	0.000
683	A	771	HOH	0	0.007	0.005	66.643	0.000	0.000	0.000	0.000	0.000
684	A	772	HOH	0	-0.037	-0.019	58.668	0.000	0.000	0.000	0.000	0.000
685	A	773	HOH	0	-0.046	-0.039	71.188	0.000	0.000	0.000	0.000	0.000
686	A	774	HOH	0	0.026	0.017	55.851	0.000	0.000	0.000	0.000	0.000
687	A	775	HOH	0	-0.039	-0.025	48.167	-0.001	-0.001	0.000	0.000	0.000
688	A	776	HOH	0	-0.018	-0.017	23.436	-0.004	-0.004	0.000	0.000	0.000
689	A	777	HOH	0	0.032	0.013	41.572	0.000	0.000	0.000	0.000	0.000
690	A	778	HOH	0	-0.041	-0.037	32.375	0.000	0.000	0.000	0.000	0.000
691	A	779	HOH	0	-0.025	-0.042	28.007	0.001	0.001	0.000	0.000	0.000
692	A	780	HOH	0	0.017	0.016	32.120	0.000	0.000	0.000	0.000	0.000
693	A	781	HOH	0	-0.039	-0.037	52.529	0.000	0.000	0.000	0.000	0.000
694	A	782	HOH	0	-0.003	0.006	65.113	0.000	0.000	0.000	0.000	0.000
695	A	783	HOH	0	-0.027	-0.019	64.724	0.000	0.000	0.000	0.000	0.000
696	A	784	HOH	0	-0.006	-0.001	63.582	0.000	0.000	0.000	0.000	0.000
697	A	785	HOH	0	0.069	0.035	53.427	0.000	0.000	0.000	0.000	0.000
698	A	786	HOH	0	0.003	0.006	28.807	-0.001	-0.001	0.000	0.000	0.000
699	A	787	HOH	0	-0.066	-0.041	47.997	0.000	0.000	0.000	0.000	0.000
700	A	788	HOH	0	0.012	-0.003	55.831	0.000	0.000	0.000	0.000	0.000
701	A	789	HOH	0	-0.038	-0.025	43.157	0.000	0.000	0.000	0.000	0.000
702	A	791	HOH	0	-0.030	-0.024	34.657	-0.001	-0.001	0.000	0.000	0.000
703	A	792	HOH	0	0.039	0.020	9.442	-0.045	-0.045	0.000	0.000	0.000
704	A	793	HOH	0	-0.021	-0.017	28.759	0.002	0.002	0.000	0.000	0.000
705	A	794	HOH	0	-0.013	-0.003	19.384	-0.009	-0.009	0.000	0.000	0.000
706	A	796	HOH	0	-0.003	-0.006	38.520	0.000	0.000	0.000	0.000	0.000
707	A	800	HOH	0	-0.027	-0.027	64.353	0.000	0.000	0.000	0.000	0.000
708	A	802	HOH	0	0.001	0.003	67.962	0.000	0.000	0.000	0.000	0.000
709	A	803	HOH	0	-0.009	-0.005	40.096	-0.001	-0.001	0.000	0.000	0.000
710	A	806	HOH	0	-0.003	0.004	15.693	0.008	0.008	0.000	0.000	0.000
711	A	807	HOH	0	-0.057	-0.046	16.825	0.001	0.001	0.000	0.000	0.000
712	A	809	HOH	0	0.008	-0.002	12.984	-0.028	-0.028	0.000	0.000	0.000
713	A	810	HOH	0	0.002	0.006	55.920	0.000	0.000	0.000	0.000	0.000
714	A	813	HOH	0	0.009	-0.001	38.809	-0.001	-0.001	0.000	0.000	0.000
715	A	815	HOH	0	-0.005	-0.003	16.962	0.008	0.008	0.000	0.000	0.000
716	A	817	HOH	0	0.025	0.017	71.753	0.000	0.000	0.000	0.000	0.000
717	A	818	HOH	0	-0.023	-0.026	43.421	0.000	0.000	0.000	0.000	0.000
718	A	821	HOH	0	-0.044	-0.025	40.299	-0.001	-0.001	0.000	0.000	0.000
719	A	823	HOH	0	-0.013	-0.012	32.160	0.002	0.002	0.000	0.000	0.000
720	A	825	HOH	0	0.014	0.040	31.439	0.001	0.001	0.000	0.000	0.000
721	A	826	HOH	0	-0.028	-0.024	51.823	0.000	0.000	0.000	0.000	0.000
722	A	827	HOH	0	-0.024	-0.031	64.960	0.000	0.000	0.000	0.000	0.000
723	A	828	HOH	0	-0.023	-0.003	47.266	0.000	0.000	0.000	0.000	0.000
724	A	829	HOH	0	-0.040	-0.028	75.303	0.000	0.000	0.000	0.000	0.000
725	A	830	HOH	0	-0.048	-0.022	42.443	-0.001	-0.001	0.000	0.000	0.000
726	A	831	HOH	0	0.023	0.020	48.016	0.000	0.000	0.000	0.000	0.000
727	A	832	HOH	0	-0.077	-0.063	53.053	0.000	0.000	0.000	0.000	0.000
728	A	833	HOH	0	-0.022	-0.043	33.834	0.002	0.002	0.000	0.000	0.000
729	A	835	HOH	0	-0.071	-0.060	37.597	0.001	0.001	0.000	0.000	0.000
730	A	836	HOH	0	0.045	0.031	48.938	0.000	0.000	0.000	0.000	0.000
731	A	838	HOH	0	-0.023	-0.014	43.437	0.000	0.000	0.000	0.000	0.000
732	A	839	HOH	0	-0.033	-0.031	55.488	0.000	0.000	0.000	0.000	0.000
733	A	840	HOH	0	-0.073	-0.060	41.186	0.000	0.000	0.000	0.000	0.000
734	A	841	HOH	0	-0.031	-0.018	18.377	0.013	0.013	0.000	0.000	0.000
735	A	845	HOH	0	-0.036	-0.023	40.784	-0.001	-0.001	0.000	0.000	0.000
736	A	846	HOH	0	-0.006	-0.009	54.267	0.000	0.000	0.000	0.000	0.000
737	A	847	HOH	0	0.019	0.010	48.480	0.000	0.000	0.000	0.000	0.000
738	A	849	HOH	0	0.044	0.034	41.588	0.000	0.000	0.000	0.000	0.000
739	A	850	HOH	0	-0.023	-0.029	30.883	0.002	0.002	0.000	0.000	0.000
740	A	851	HOH	0	-0.030	-0.020	68.593	0.000	0.000	0.000	0.000	0.000
741	A	852	HOH	0	-0.059	-0.049	45.685	0.000	0.000	0.000	0.000	0.000
742	A	855	HOH	0	0.014	0.024	53.754	0.000	0.000	0.000	0.000	0.000
743	A	856	HOH	0	-0.026	-0.036	58.995	0.000	0.000	0.000	0.000	0.000
744	A	858	HOH	0	-0.012	-0.021	24.638	-0.001	-0.001	0.000	0.000	0.000
745	A	859	HOH	0	-0.029	-0.028	47.529	0.000	0.000	0.000	0.000	0.000
746	A	860	HOH	0	-0.077	-0.068	44.907	0.001	0.001	0.000	0.000	0.000
747	A	862	HOH	0	-0.028	-0.023	22.113	0.008	0.008	0.000	0.000	0.000
748	A	865	HOH	0	0.005	0.006	48.667	0.001	0.001	0.000	0.000	0.000
749	A	866	HOH	0	-0.028	-0.017	43.492	-0.001	-0.001	0.000	0.000	0.000
750	A	868	HOH	0	-0.004	-0.011	50.732	0.000	0.000	0.000	0.000	0.000
751	A	869	HOH	0	-0.012	-0.008	65.836	0.000	0.000	0.000	0.000	0.000
752	A	870	HOH	0	0.045	0.046	5.726	-0.114	-0.114	0.000	0.000	0.000
753	A	871	HOH	0	-0.041	-0.025	56.849	0.000	0.000	0.000	0.000	0.000
754	A	873	HOH	0	-0.036	-0.026	53.346	0.000	0.000	0.000	0.000	0.000
755	A	875	HOH	0	-0.025	-0.027	46.284	0.000	0.000	0.000	0.000	0.000
756	A	876	HOH	0	-0.002	-0.012	52.948	0.000	0.000	0.000	0.000	0.000
757	A	877	HOH	0	-0.016	-0.013	61.055	0.000	0.000	0.000	0.000	0.000
758	A	878	HOH	0	-0.078	-0.059	37.399	0.000	0.000	0.000	0.000	0.000
759	A	881	HOH	0	0.001	-0.005	71.197	0.000	0.000	0.000	0.000	0.000
760	A	882	HOH	0	0.033	0.020	39.974	0.000	0.000	0.000	0.000	0.000
761	A	884	HOH	0	0.066	0.038	67.896	0.000	0.000	0.000	0.000	0.000
762	A	888	HOH	0	-0.028	-0.023	19.387	0.005	0.005	0.000	0.000	0.000
763	A	890	HOH	0	-0.027	-0.027	27.407	-0.001	-0.001	0.000	0.000	0.000
764	A	891	HOH	0	-0.026	-0.012	50.811	0.000	0.000	0.000	0.000	0.000
765	A	892	HOH	0	-0.031	-0.022	67.359	0.000	0.000	0.000	0.000	0.000
766	A	894	HOH	0	-0.032	-0.020	43.242	-0.001	-0.001	0.000	0.000	0.000
767	A	895	HOH	0	-0.056	-0.042	29.866	0.000	0.000	0.000	0.000	0.000
768	A	896	HOH	0	-0.033	-0.020	36.560	0.001	0.001	0.000	0.000	0.000
769	A	897	HOH	0	-0.036	-0.046	33.411	0.000	0.000	0.000	0.000	0.000
770	A	898	HOH	0	0.019	0.034	27.705	0.002	0.002	0.000	0.000	0.000
771	A	901	HOH	0	-0.039	-0.022	42.015	0.000	0.000	0.000	0.000	0.000
772	A	902	HOH	0	-0.027	-0.024	36.760	0.000	0.000	0.000	0.000	0.000
773	A	903	HOH	0	0.001	-0.008	63.976	0.000	0.000	0.000	0.000	0.000
774	A	905	HOH	0	-0.034	-0.018	8.861	0.032	0.032	0.000	0.000	0.000
775	A	907	HOH	0	0.009	0.007	66.855	0.000	0.000	0.000	0.000	0.000
776	A	909	HOH	0	-0.019	-0.011	57.436	0.000	0.000	0.000	0.000	0.000
777	A	911	HOH	0	-0.031	-0.032	18.401	0.004	0.004	0.000	0.000	0.000
778	A	912	HOH	0	0.007	0.000	64.295	0.000	0.000	0.000	0.000	0.000
779	A	918	HOH	0	-0.064	-0.042	45.416	0.000	0.000	0.000	0.000	0.000
780	A	921	HOH	0	-0.036	-0.025	70.450	0.000	0.000	0.000	0.000	0.000
781	A	926	HOH	0	-0.003	0.001	11.454	-0.005	-0.005	0.000	0.000	0.000
782	A	928	HOH	0	0.011	0.008	61.932	0.000	0.000	0.000	0.000	0.000
783	A	931	HOH	0	0.028	0.017	26.079	-0.003	-0.003	0.000	0.000	0.000
784	A	932	HOH	0	-0.023	-0.018	56.320	0.000	0.000	0.000	0.000	0.000
785	A	934	HOH	0	-0.024	-0.038	38.569	0.000	0.000	0.000	0.000	0.000
786	A	937	HOH	0	-0.056	-0.042	56.597	0.000	0.000	0.000	0.000	0.000
787	A	938	HOH	0	0.031	0.019	31.633	-0.003	-0.003	0.000	0.000	0.000
788	A	940	HOH	0	-0.024	-0.021	19.025	0.007	0.007	0.000	0.000	0.000
789	A	942	HOH	0	-0.054	-0.051	19.955	0.005	0.005	0.000	0.000	0.000
790	A	944	HOH	0	0.007	0.002	42.072	0.001	0.001	0.000	0.000	0.000
791	A	945	HOH	0	0.024	0.015	22.080	-0.002	-0.002	0.000	0.000	0.000
792	A	946	HOH	0	0.001	0.033	35.535	-0.001	-0.001	0.000	0.000	0.000
793	A	947	HOH	0	-0.039	-0.019	41.676	0.000	0.000	0.000	0.000	0.000
794	A	948	HOH	0	-0.038	-0.069	30.264	-0.002	-0.002	0.000	0.000	0.000
795	A	950	HOH	0	0.013	-0.001	37.532	-0.001	-0.001	0.000	0.000	0.000
796	A	951	HOH	0	0.033	0.019	56.139	0.000	0.000	0.000	0.000	0.000
797	A	954	HOH	0	-0.010	-0.021	64.874	0.000	0.000	0.000	0.000	0.000
798	A	956	HOH	0	0.004	-0.004	44.180	0.000	0.000	0.000	0.000	0.000
799	A	957	HOH	0	-0.017	-0.011	51.177	0.000	0.000	0.000	0.000	0.000
800	A	958	HOH	0	-0.019	-0.018	22.554	-0.002	-0.002	0.000	0.000	0.000
801	A	959	HOH	0	0.005	0.026	49.409	0.000	0.000	0.000	0.000	0.000
802	A	962	HOH	0	-0.022	-0.021	18.400	0.006	0.006	0.000	0.000	0.000
803	A	966	HOH	0	0.020	0.015	29.701	0.002	0.002	0.000	0.000	0.000
804	A	967	HOH	0	-0.015	-0.001	66.076	0.000	0.000	0.000	0.000	0.000
805	A	969	HOH	0	-0.044	-0.040	55.256	0.000	0.000	0.000	0.000	0.000
806	A	970	HOH	0	-0.034	-0.029	16.134	0.024	0.024	0.000	0.000	0.000
807	A	972	HOH	0	0.027	0.034	10.355	-0.041	-0.041	0.000	0.000	0.000
808	A	973	HOH	0	0.007	-0.012	68.714	0.000	0.000	0.000	0.000	0.000
809	A	974	HOH	0	-0.018	-0.010	60.239	0.000	0.000	0.000	0.000	0.000
810	A	976	HOH	0	-0.020	-0.017	42.125	0.000	0.000	0.000	0.000	0.000
811	A	977	HOH	0	-0.012	-0.011	7.117	-0.085	-0.085	0.000	0.000	0.000
812	A	978	HOH	0	-0.042	-0.037	23.676	0.004	0.004	0.000	0.000	0.000
813	A	979	HOH	0	-0.038	-0.021	52.274	0.000	0.000	0.000	0.000	0.000
814	A	980	HOH	0	-0.029	-0.018	31.335	0.001	0.001	0.000	0.000	0.000
815	A	983	HOH	0	-0.042	-0.021	30.672	0.002	0.002	0.000	0.000	0.000
816	A	984	HOH	0	-0.035	-0.031	42.276	0.001	0.001	0.000	0.000	0.000
817	A	985	HOH	0	-0.044	-0.037	56.015	0.000	0.000	0.000	0.000	0.000
818	A	987	HOH	0	-0.025	-0.021	51.920	0.000	0.000	0.000	0.000	0.000
819	A	989	HOH	0	-0.046	-0.044	51.384	0.000	0.000	0.000	0.000	0.000
820	A	990	HOH	0	-0.031	-0.026	57.255	0.000	0.000	0.000	0.000	0.000
821	A	991	HOH	0	0.025	0.011	49.742	0.000	0.000	0.000	0.000	0.000
822	A	994	HOH	0	0.007	0.007	66.776	0.000	0.000	0.000	0.000	0.000
823	A	996	HOH	0	0.001	-0.034	50.113	-0.001	-0.001	0.000	0.000	0.000
824	A	998	HOH	0	-0.028	-0.020	71.072	0.000	0.000	0.000	0.000	0.000
825	A	999	HOH	0	0.001	0.003	57.331	0.000	0.000	0.000	0.000	0.000
826	A	1002	HOH	0	-0.034	-0.030	35.181	-0.001	-0.001	0.000	0.000	0.000
827	A	1004	HOH	0	0.028	0.018	54.856	0.000	0.000	0.000	0.000	0.000
828	A	1007	HOH	0	-0.026	-0.030	53.441	0.000	0.000	0.000	0.000	0.000
829	A	1008	HOH	0	0.024	0.021	41.571	-0.001	-0.001	0.000	0.000	0.000
830	A	1010	HOH	0	-0.032	-0.018	42.488	0.000	0.000	0.000	0.000	0.000
831	A	1013	HOH	0	-0.027	-0.034	23.118	-0.001	-0.001	0.000	0.000	0.000
832	A	1017	HOH	0	-0.020	-0.021	67.885	0.000	0.000	0.000	0.000	0.000
833	A	1018	HOH	0	-0.035	-0.027	54.130	0.000	0.000	0.000	0.000	0.000
834	A	1019	HOH	0	-0.016	-0.013	28.234	-0.002	-0.002	0.000	0.000	0.000
835	A	1020	HOH	0	-0.040	-0.025	15.211	0.011	0.011	0.000	0.000	0.000
836	A	1022	HOH	0	-0.023	-0.026	26.501	0.002	0.002	0.000	0.000	0.000
837	A	1026	HOH	0	-0.049	-0.064	62.086	0.000	0.000	0.000	0.000	0.000
838	A	1031	HOH	0	0.027	0.021	23.372	0.002	0.002	0.000	0.000	0.000
839	A	1032	HOH	0	-0.089	-0.081	37.562	0.001	0.001	0.000	0.000	0.000
840	A	1034	HOH	0	-0.047	-0.049	15.983	0.001	0.001	0.000	0.000	0.000
841	A	1038	HOH	0	-0.025	-0.025	68.517	0.000	0.000	0.000	0.000	0.000
842	A	1039	HOH	0	-0.030	-0.027	43.327	0.001	0.001	0.000	0.000	0.000
843	A	1040	HOH	0	-0.051	-0.030	18.390	0.006	0.006	0.000	0.000	0.000
844	A	1046	HOH	0	0.008	0.009	34.905	0.001	0.001	0.000	0.000	0.000
845	A	1059	HOH	0	-0.001	-0.010	9.157	-0.037	-0.037	0.000	0.000	0.000
846	A	1060	HOH	0	-0.075	-0.047	55.272	0.000	0.000	0.000	0.000	0.000
847	A	1062	HOH	0	-0.012	-0.010	53.645	0.000	0.000	0.000	0.000	0.000
848	A	1064	HOH	0	-0.053	-0.080	70.487	0.000	0.000	0.000	0.000	0.000
849	A	1065	HOH	0	-0.004	-0.003	48.026	0.000	0.000	0.000	0.000	0.000
850	A	1066	HOH	0	-0.022	-0.026	39.822	-0.001	-0.001	0.000	0.000	0.000
851	A	1067	HOH	0	0.033	0.018	60.999	0.000	0.000	0.000	0.000	0.000
852	A	1068	HOH	0	-0.007	-0.016	52.575	0.000	0.000	0.000	0.000	0.000
853	A	1071	HOH	0	-0.033	-0.019	30.344	0.002	0.002	0.000	0.000	0.000
854	A	1080	HOH	0	-0.002	-0.005	22.156	-0.005	-0.005	0.000	0.000	0.000
855	A	1083	HOH	0	-0.078	-0.058	53.993	0.000	0.000	0.000	0.000	0.000
856	A	1088	HOH	0	-0.005	-0.014	72.816	0.000	0.000	0.000	0.000	0.000
857	A	1092	HOH	0	-0.025	-0.011	62.097	0.000	0.000	0.000	0.000	0.000
858	A	1094	HOH	0	-0.050	-0.058	64.111	0.000	0.000	0.000	0.000	0.000
859	A	1096	HOH	0	-0.002	-0.004	35.818	-0.001	-0.001	0.000	0.000	0.000
860	A	1102	HOH	0	-0.025	-0.012	16.910	0.006	0.006	0.000	0.000	0.000
861	A	1104	HOH	0	0.023	0.015	41.490	0.001	0.001	0.000	0.000	0.000
862	A	1106	HOH	0	-0.060	-0.067	22.587	0.003	0.003	0.000	0.000	0.000
863	A	1108	HOH	0	0.002	-0.006	44.111	0.000	0.000	0.000	0.000	0.000
864	A	1109	HOH	0	-0.052	-0.031	35.937	0.000	0.000	0.000	0.000	0.000
865	A	1111	HOH	0	-0.038	-0.043	58.665	0.000	0.000	0.000	0.000	0.000
866	A	1112	HOH	0	-0.040	-0.032	25.318	0.003	0.003	0.000	0.000	0.000
867	A	1115	HOH	0	-0.039	-0.027	72.484	0.000	0.000	0.000	0.000	0.000
868	A	1120	HOH	0	-0.033	-0.019	40.448	0.000	0.000	0.000	0.000	0.000
869	A	1123	HOH	0	-0.069	-0.048	31.436	-0.001	-0.001	0.000	0.000	0.000
870	A	1126	HOH	0	-0.031	-0.021	51.475	0.000	0.000	0.000	0.000	0.000
871	A	1127	HOH	0	-0.049	-0.037	12.022	-0.033	-0.033	0.000	0.000	0.000
872	A	1129	HOH	0	-0.018	-0.016	26.906	0.000	0.000	0.000	0.000	0.000
873	A	1132	HOH	0	-0.033	-0.038	43.021	0.001	0.001	0.000	0.000	0.000
874	A	1134	HOH	0	0.020	0.005	35.964	0.000	0.000	0.000	0.000	0.000
875	A	1136	HOH	0	0.017	0.014	60.000	0.000	0.000	0.000	0.000	0.000
876	A	1138	HOH	0	-0.054	-0.032	44.035	0.000	0.000	0.000	0.000	0.000
877	A	1141	HOH	0	-0.077	-0.050	15.774	0.012	0.012	0.000	0.000	0.000
878	A	1142	HOH	0	0.015	0.007	35.707	0.000	0.000	0.000	0.000	0.000
879	A	1146	HOH	0	-0.056	-0.058	6.883	0.055	0.055	0.000	0.000	0.000
880	A	1147	HOH	0	0.056	0.047	38.514	-0.001	-0.001	0.000	0.000	0.000
881	A	1149	HOH	0	-0.038	-0.022	36.369	0.000	0.000	0.000	0.000	0.000
882	A	1151	HOH	0	-0.031	-0.017	60.599	0.000	0.000	0.000	0.000	0.000
883	A	1153	HOH	0	-0.054	-0.066	33.090	0.001	0.001	0.000	0.000	0.000
884	A	1154	HOH	0	-0.060	-0.055	69.272	0.000	0.000	0.000	0.000	0.000
885	A	1155	HOH	0	-0.027	-0.015	38.006	0.000	0.000	0.000	0.000	0.000
886	A	1160	HOH	0	-0.032	-0.024	52.272	0.000	0.000	0.000	0.000	0.000
887	A	1162	HOH	0	-0.051	-0.054	26.960	0.002	0.002	0.000	0.000	0.000
888	A	1165	HOH	0	-0.066	-0.063	34.619	-0.001	-0.001	0.000	0.000	0.000
889	A	1166	HOH	0	0.006	0.003	24.874	0.002	0.002	0.000	0.000	0.000
890	A	1167	HOH	0	0.003	0.010	63.051	0.000	0.000	0.000	0.000	0.000
891	A	1168	HOH	0	-0.063	-0.049	56.586	0.000	0.000	0.000	0.000	0.000
892	A	1169	HOH	0	-0.035	-0.023	29.291	0.001	0.001	0.000	0.000	0.000
893	A	1174	HOH	0	-0.063	-0.099	58.203	0.000	0.000	0.000	0.000	0.000
894	A	1177	HOH	0	-0.004	-0.007	57.303	0.000	0.000	0.000	0.000	0.000
895	A	1178	HOH	0	-0.034	-0.027	58.123	0.000	0.000	0.000	0.000	0.000
896	A	1180	HOH	0	-0.002	-0.012	35.995	-0.001	-0.001	0.000	0.000	0.000
897	A	1181	HOH	0	-0.036	-0.023	22.117	0.001	0.001	0.000	0.000	0.000
898	A	1186	HOH	0	-0.027	-0.020	23.150	-0.005	-0.005	0.000	0.000	0.000
899	A	1188	HOH	0	-0.058	-0.067	16.262	0.004	0.004	0.000	0.000	0.000
900	A	1190	HOH	0	-0.032	-0.024	40.945	0.000	0.000	0.000	0.000	0.000
901	A	1198	HOH	0	-0.075	-0.078	46.077	0.000	0.000	0.000	0.000	0.000
902	A	1199	HOH	0	-0.017	-0.009	35.542	0.001	0.001	0.000	0.000	0.000
903	A	1200	HOH	0	0.043	0.027	53.809	0.000	0.000	0.000	0.000	0.000
904	A	1204	HOH	0	-0.017	-0.012	13.053	-0.025	-0.025	0.000	0.000	0.000
905	A	1206	HOH	0	-0.065	-0.071	51.610	0.000	0.000	0.000	0.000	0.000
906	A	1207	HOH	0	-0.032	-0.032	18.091	0.006	0.006	0.000	0.000	0.000
907	A	1208	HOH	0	-0.034	-0.020	72.221	0.000	0.000	0.000	0.000	0.000
908	A	1212	HOH	0	0.054	0.048	51.494	0.000	0.000	0.000	0.000	0.000
909	A	1213	HOH	0	-0.005	-0.021	71.555	0.000	0.000	0.000	0.000	0.000
910	A	1216	HOH	0	-0.018	-0.021	42.973	-0.001	-0.001	0.000	0.000	0.000
911	A	1218	HOH	0	-0.028	-0.018	27.266	0.004	0.004	0.000	0.000	0.000
912	A	1219	HOH	0	-0.040	-0.047	52.984	0.000	0.000	0.000	0.000	0.000
913	A	1220	HOH	0	-0.012	-0.016	53.900	0.000	0.000	0.000	0.000	0.000
914	A	1222	HOH	0	0.045	0.031	22.038	-0.001	-0.001	0.000	0.000	0.000
915	A	1226	HOH	0	-0.040	-0.021	34.331	0.000	0.000	0.000	0.000	0.000
916	A	1227	HOH	0	-0.028	-0.011	7.734	0.157	0.157	0.000	0.000	0.000
917	A	1232	HOH	0	0.003	-0.007	57.555	0.000	0.000	0.000	0.000	0.000
918	A	1233	HOH	0	-0.066	-0.070	32.325	0.000	0.000	0.000	0.000	0.000
919	A	1234	HOH	0	-0.036	-0.018	45.437	0.000	0.000	0.000	0.000	0.000
920	A	1236	HOH	0	-0.041	-0.023	62.949	0.000	0.000	0.000	0.000	0.000
921	A	1237	HOH	0	-0.042	-0.033	58.206	0.000	0.000	0.000	0.000	0.000
922	A	1239	HOH	0	0.000	-0.009	52.151	0.000	0.000	0.000	0.000	0.000
923	A	1240	HOH	0	-0.084	-0.065	55.874	0.000	0.000	0.000	0.000	0.000
924	A	1245	HOH	0	-0.014	-0.014	25.980	0.003	0.003	0.000	0.000	0.000
925	A	1248	HOH	0	-0.034	-0.019	31.622	0.001	0.001	0.000	0.000	0.000
926	A	1251	HOH	0	-0.035	-0.022	70.330	0.000	0.000	0.000	0.000	0.000
927	A	1262	HOH	0	-0.058	-0.037	11.961	0.003	0.003	0.000	0.000	0.000
928	A	1267	HOH	0	0.042	0.030	52.283	0.000	0.000	0.000	0.000	0.000
929	A	1275	HOH	0	-0.034	-0.021	15.349	0.008	0.008	0.000	0.000	0.000
930	A	1277	HOH	0	-0.072	-0.067	63.334	0.000	0.000	0.000	0.000	0.000
931	A	1284	HOH	0	-0.017	-0.012	58.154	0.000	0.000	0.000	0.000	0.000
932	A	1285	HOH	0	-0.043	-0.041	56.376	0.000	0.000	0.000	0.000	0.000

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