FMO DATABASE

FMODB ID: P9LY2

Calculation Name: 3FR7-A-Xray42

Preferred Name: Ketol-acid reductoisomerase, chloroplastic

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FR7

Chain ID: A

ChEMBL ID: CHEMBL2366499

UniProt ID: Q65XK0

Base Structure: X-ray

Registration Date: 2019-02-15

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	796
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-11672327.353696
FMO2-HF: Nuclear repulsion	11457813.72867
FMO2-HF: Total energy	-214513.625026
FMO2-MP2: Total energy	-215129.091734

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:85:ACE)

Summations of interaction energy for fragment #1(A:85: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.
0.174	1.314	1.252	-1.095	-1.294	-0.007

Interaction energy analysis for fragmet #1(A:85: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 : -0.008

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	87	ASP	-1	-0.824	-0.913	3.854	0.405	1.303	-0.010	-0.356	-0.531	0.000
4	A	88	PHE	0	-0.060	-0.045	6.551	-0.028	-0.028	0.000	0.000	0.000	0.000
5	A	89	ASP	-1	-0.917	-0.960	10.309	-0.275	-0.275	0.000	0.000	0.000	0.000
6	A	90	THR	0	-0.082	-0.056	13.520	0.011	0.011	0.000	0.000	0.000	0.000
7	A	91	SER	0	-0.034	-0.029	16.369	0.026	0.026	0.000	0.000	0.000	0.000
8	A	92	VAL	0	-0.030	0.010	19.703	0.018	0.018	0.000	0.000	0.000	0.000
9	A	93	PHE	0	0.017	0.004	17.768	0.018	0.018	0.000	0.000	0.000	0.000
10	A	94	ASN	0	0.018	0.008	17.446	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	95	LYS	1	0.849	0.942	9.832	0.318	0.318	0.000	0.000	0.000	0.000
12	A	96	GLU	-1	-0.813	-0.881	13.663	0.004	0.004	0.000	0.000	0.000	0.000
13	A	97	LYS	1	0.899	0.957	8.590	-0.397	-0.397	0.000	0.000	0.000	0.000
14	A	98	VAL	0	0.010	0.010	9.796	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	99	SER	0	0.021	0.013	9.169	0.086	0.086	0.000	0.000	0.000	0.000
16	A	100	LEU	0	-0.022	-0.007	9.406	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	101	ALA	0	0.016	0.007	9.776	0.100	0.100	0.000	0.000	0.000	0.000
18	A	102	GLY	0	-0.014	-0.011	10.883	0.045	0.045	0.000	0.000	0.000	0.000
19	A	103	HIS	0	-0.070	-0.026	5.719	0.248	0.248	0.000	0.000	0.000	0.000
20	A	104	GLU	-1	-0.909	-0.964	6.253	0.376	0.376	0.000	0.000	0.000	0.000
21	A	105	GLU	-1	-0.772	-0.841	4.567	0.021	0.177	-0.001	-0.012	-0.141	0.000
22	A	106	TYR	0	0.005	-0.004	6.262	0.230	0.230	0.000	0.000	0.000	0.000
23	A	107	ILE	0	-0.032	-0.011	8.958	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	108	VAL	0	0.010	0.005	12.106	0.021	0.021	0.000	0.000	0.000	0.000
25	A	109	ARG	1	0.865	0.907	15.527	0.022	0.022	0.000	0.000	0.000	0.000
26	A	110	GLY	0	0.026	0.005	18.436	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	111	GLY	0	0.004	0.008	21.473	0.014	0.014	0.000	0.000	0.000	0.000
28	A	112	ARG	1	0.900	0.953	25.196	0.053	0.053	0.000	0.000	0.000	0.000
29	A	113	ASN	0	0.004	0.020	25.960	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	114	LEU	0	0.025	0.019	21.868	0.001	0.001	0.000	0.000	0.000	0.000
31	A	115	PHE	0	0.002	0.000	26.046	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	116	PRO	0	-0.006	-0.005	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	117	LEU	0	0.025	0.024	23.319	0.002	0.002	0.000	0.000	0.000	0.000
34	A	118	LEU	0	-0.031	-0.005	25.021	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	119	PRO	0	0.000	-0.002	27.186	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	120	GLU	-1	-0.871	-0.918	25.373	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	121	ALA	0	0.035	0.028	23.114	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	122	PHE	0	-0.032	-0.007	24.264	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	123	LYS	1	0.972	1.002	26.642	0.092	0.092	0.000	0.000	0.000	0.000
40	A	124	GLY	0	0.010	0.000	27.572	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	125	ILE	0	-0.049	-0.016	26.138	0.000	0.000	0.000	0.000	0.000	0.000
42	A	126	LYS	1	0.926	0.971	30.596	0.081	0.081	0.000	0.000	0.000	0.000
43	A	127	GLN	0	0.030	0.004	33.399	0.002	0.002	0.000	0.000	0.000	0.000
44	A	128	ILE	0	0.017	0.016	28.405	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	129	GLY	0	0.049	0.029	31.403	0.007	0.007	0.000	0.000	0.000	0.000
46	A	130	VAL	0	-0.037	-0.016	30.354	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	131	ILE	0	-0.003	0.003	31.163	0.009	0.009	0.000	0.000	0.000	0.000
48	A	132	GLY	0	-0.007	-0.018	31.791	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	133	TRP	0	0.024	0.008	33.775	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	134	GLY	0	-0.048	-0.034	33.414	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	135	SER	0	0.025	0.008	30.608	0.001	0.001	0.000	0.000	0.000	0.000
52	A	136	GLN	0	0.080	0.010	25.703	0.001	0.001	0.000	0.000	0.000	0.000
53	A	137	GLY	0	0.061	0.054	29.412	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	138	PRO	0	0.020	0.016	31.685	0.000	0.000	0.000	0.000	0.000	0.000
55	A	139	ALA	0	-0.033	0.000	29.769	0.002	0.002	0.000	0.000	0.000	0.000
56	A	140	GLN	0	0.033	-0.006	24.643	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	141	ALA	0	0.033	0.019	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	142	GLN	0	-0.012	0.012	32.244	0.006	0.006	0.000	0.000	0.000	0.000
59	A	143	ASN	0	0.011	0.009	27.713	0.010	0.010	0.000	0.000	0.000	0.000
60	A	144	LEU	0	0.026	0.022	26.590	0.001	0.001	0.000	0.000	0.000	0.000
61	A	145	ARG	1	0.811	0.908	30.222	0.059	0.059	0.000	0.000	0.000	0.000
62	A	146	ASP	-1	-0.730	-0.853	33.002	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	147	SER	0	0.019	0.002	28.687	0.006	0.006	0.000	0.000	0.000	0.000
64	A	148	LEU	0	-0.005	0.004	29.819	0.001	0.001	0.000	0.000	0.000	0.000
65	A	149	ALA	0	-0.004	0.006	32.568	0.003	0.003	0.000	0.000	0.000	0.000
66	A	150	GLU	-1	-0.907	-0.948	32.817	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	151	ALA	0	-0.065	-0.031	30.998	0.003	0.003	0.000	0.000	0.000	0.000
68	A	152	LYS	1	0.875	0.937	33.025	0.045	0.045	0.000	0.000	0.000	0.000
69	A	153	SER	0	-0.018	-0.015	32.661	0.000	0.000	0.000	0.000	0.000	0.000
70	A	154	ASP	-1	-0.936	-0.970	34.809	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	155	ILE	0	-0.065	-0.023	30.473	0.000	0.000	0.000	0.000	0.000	0.000
72	A	156	VAL	0	-0.055	-0.010	34.639	0.002	0.002	0.000	0.000	0.000	0.000
73	A	157	VAL	0	-0.024	-0.005	32.250	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	158	LYS	1	0.814	0.898	34.696	0.069	0.069	0.000	0.000	0.000	0.000
75	A	159	ILE	0	-0.004	0.004	35.033	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	160	GLY	0	0.034	0.017	35.639	0.004	0.004	0.000	0.000	0.000	0.000
77	A	161	LEU	0	-0.048	-0.020	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	162	ARG	1	0.958	0.959	35.701	0.074	0.074	0.000	0.000	0.000	0.000
79	A	163	LYS	1	1.054	1.025	40.241	0.046	0.046	0.000	0.000	0.000	0.000
80	A	164	GLY	0	-0.030	-0.020	43.192	0.002	0.002	0.000	0.000	0.000	0.000
81	A	165	SER	0	-0.091	-0.030	40.353	0.001	0.001	0.000	0.000	0.000	0.000
82	A	166	LYS	1	1.018	0.992	42.257	0.047	0.047	0.000	0.000	0.000	0.000
83	A	167	SER	0	0.012	0.008	40.042	0.000	0.000	0.000	0.000	0.000	0.000
84	A	168	PHE	0	0.019	0.010	41.849	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	169	ASP	-1	-0.773	-0.857	43.843	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	170	GLU	-1	-0.955	-0.980	41.375	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	171	ALA	0	0.004	0.004	40.106	0.000	0.000	0.000	0.000	0.000	0.000
88	A	172	ARG	1	0.873	0.901	41.152	0.043	0.043	0.000	0.000	0.000	0.000
89	A	173	ALA	0	-0.033	0.003	44.180	0.001	0.001	0.000	0.000	0.000	0.000
90	A	174	ALA	0	-0.025	0.012	39.383	0.002	0.002	0.000	0.000	0.000	0.000
91	A	175	GLY	0	0.052	0.023	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	176	PHE	0	-0.048	-0.025	35.832	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	177	THR	0	0.049	0.026	41.104	0.001	0.001	0.000	0.000	0.000	0.000
94	A	178	GLU	-1	-0.711	-0.821	43.810	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	179	GLU	-1	-0.898	-0.954	45.641	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	180	SER	0	-0.035	-0.011	43.703	0.000	0.000	0.000	0.000	0.000	0.000
97	A	181	GLY	0	0.009	0.011	42.966	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	182	THR	0	-0.016	-0.019	39.196	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	183	LEU	0	-0.036	-0.002	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	184	GLY	0	0.065	0.035	40.272	0.003	0.003	0.000	0.000	0.000	0.000
101	A	185	ASP	-1	-0.797	-0.829	40.560	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	186	ILE	0	-0.040	-0.019	34.986	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	187	TRP	0	0.013	0.003	35.332	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	188	GLU	-1	-0.753	-0.861	38.359	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	189	THR	0	-0.033	-0.028	35.379	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	190	VAL	0	-0.031	0.000	32.819	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	191	SER	0	-0.002	0.005	34.450	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	192	GLY	0	-0.023	0.005	36.596	0.000	0.000	0.000	0.000	0.000	0.000
109	A	193	SER	0	-0.023	-0.035	32.006	0.000	0.000	0.000	0.000	0.000	0.000
110	A	194	ASP	-1	-0.747	-0.854	30.395	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	195	LEU	0	0.034	0.033	24.562	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	196	VAL	0	0.011	0.003	27.732	0.011	0.011	0.000	0.000	0.000	0.000
113	A	197	LEU	0	0.027	0.018	25.065	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	198	LEU	0	0.008	0.008	26.732	0.014	0.014	0.000	0.000	0.000	0.000
115	A	199	LEU	0	-0.010	0.010	26.085	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	200	ILE	0	-0.052	-0.010	28.940	0.009	0.009	0.000	0.000	0.000	0.000
117	A	201	SER	0	-0.025	-0.004	29.581	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	202	ASP	-1	-0.657	-0.808	26.740	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	203	ALA	0	0.004	0.008	29.118	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	204	ALA	0	-0.014	-0.009	32.467	0.001	0.001	0.000	0.000	0.000	0.000
121	A	205	GLN	0	0.010	0.004	26.394	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	206	ALA	0	0.008	0.002	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	207	ASP	-1	-0.907	-0.946	31.131	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	208	ASN	0	-0.126	-0.072	33.442	0.007	0.007	0.000	0.000	0.000	0.000
125	A	209	TYR	0	0.017	0.009	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	210	GLU	-1	-0.844	-0.896	31.369	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	211	LYS	1	0.950	0.982	33.484	0.065	0.065	0.000	0.000	0.000	0.000
128	A	212	ILE	0	0.008	0.004	30.263	0.002	0.002	0.000	0.000	0.000	0.000
129	A	213	PHE	0	0.045	0.006	26.852	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	214	SER	0	-0.055	-0.012	31.607	0.003	0.003	0.000	0.000	0.000	0.000
131	A	215	HIS	0	-0.055	-0.042	34.843	0.008	0.008	0.000	0.000	0.000	0.000
132	A	216	MET	0	-0.023	0.007	27.502	0.001	0.001	0.000	0.000	0.000	0.000
133	A	217	LYS	1	0.852	0.944	32.345	0.088	0.088	0.000	0.000	0.000	0.000
134	A	218	PRO	0	0.050	0.046	31.063	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	219	ASN	0	0.042	0.033	27.790	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	220	SER	0	-0.068	-0.035	27.777	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	221	ILE	0	0.017	0.005	22.771	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	222	LEU	0	-0.012	0.006	24.416	0.014	0.014	0.000	0.000	0.000	0.000
139	A	223	GLY	0	0.031	0.007	22.367	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	224	LEU	0	-0.049	-0.030	21.219	0.022	0.022	0.000	0.000	0.000	0.000
141	A	225	SER	0	0.043	0.009	21.097	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	226	HIS	0	-0.007	-0.007	20.091	0.017	0.017	0.000	0.000	0.000	0.000
143	A	227	GLY	0	0.044	0.000	19.005	0.006	0.006	0.000	0.000	0.000	0.000
144	A	228	PHE	0	-0.025	-0.005	19.996	0.002	0.002	0.000	0.000	0.000	0.000
145	A	229	LEU	0	-0.005	-0.006	23.179	0.005	0.005	0.000	0.000	0.000	0.000
146	A	230	LEU	0	0.020	0.022	17.304	0.008	0.008	0.000	0.000	0.000	0.000
147	A	231	GLY	0	0.064	0.025	21.361	0.005	0.005	0.000	0.000	0.000	0.000
148	A	232	HIS	0	0.019	0.019	22.080	0.013	0.013	0.000	0.000	0.000	0.000
149	A	233	LEU	0	-0.002	0.014	23.976	0.009	0.009	0.000	0.000	0.000	0.000
150	A	234	GLN	0	0.040	0.014	17.358	0.012	0.012	0.000	0.000	0.000	0.000
151	A	235	SER	0	-0.030	-0.013	23.050	0.015	0.015	0.000	0.000	0.000	0.000
152	A	236	ALA	0	-0.091	-0.055	25.526	0.012	0.012	0.000	0.000	0.000	0.000
153	A	237	GLY	0	0.013	0.025	25.372	0.007	0.007	0.000	0.000	0.000	0.000
154	A	238	LEU	0	-0.046	-0.020	25.871	0.003	0.003	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.769	-0.878	20.906	-0.248	-0.248	0.000	0.000	0.000	0.000
156	A	240	PHE	0	0.021	-0.013	21.339	0.017	0.017	0.000	0.000	0.000	0.000
157	A	241	PRO	0	0.041	0.046	24.826	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	242	LYS	1	0.934	0.953	22.517	0.168	0.168	0.000	0.000	0.000	0.000
159	A	243	ASN	0	0.003	0.017	25.711	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	244	ILE	0	0.026	0.031	25.102	0.007	0.007	0.000	0.000	0.000	0.000
161	A	245	SER	0	0.007	-0.009	21.370	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	246	VAL	0	-0.065	-0.023	19.952	0.015	0.015	0.000	0.000	0.000	0.000
163	A	247	ILE	0	0.029	0.020	18.007	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	248	ALA	0	-0.020	-0.025	17.103	0.032	0.032	0.000	0.000	0.000	0.000
165	A	249	VAL	0	0.057	0.046	17.203	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	250	CYS	0	-0.090	-0.024	17.166	0.029	0.029	0.000	0.000	0.000	0.000
167	A	251	PRO	0	0.032	0.014	18.469	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	252	LYS	1	0.833	0.938	14.484	0.218	0.218	0.000	0.000	0.000	0.000
169	A	253	GLY	0	0.080	0.028	20.721	0.016	0.016	0.000	0.000	0.000	0.000
170	A	254	MET	0	-0.035	-0.004	24.532	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	255	GLY	0	0.042	0.052	27.730	0.001	0.001	0.000	0.000	0.000	0.000
172	A	256	PRO	0	0.031	-0.001	29.390	0.000	0.000	0.000	0.000	0.000	0.000
173	A	257	SER	0	-0.050	-0.046	27.786	0.003	0.003	0.000	0.000	0.000	0.000
174	A	258	VAL	0	0.054	0.029	25.225	0.002	0.002	0.000	0.000	0.000	0.000
175	A	259	ARG	1	0.819	0.905	27.782	0.061	0.061	0.000	0.000	0.000	0.000
176	A	260	ARG	1	0.879	0.930	30.607	0.046	0.046	0.000	0.000	0.000	0.000
177	A	261	LEU	0	-0.018	-0.010	26.488	0.004	0.004	0.000	0.000	0.000	0.000
178	A	262	TYR	0	0.029	-0.003	27.955	0.006	0.006	0.000	0.000	0.000	0.000
179	A	263	VAL	0	-0.041	-0.043	29.792	0.003	0.003	0.000	0.000	0.000	0.000
180	A	264	GLN	0	0.022	0.009	31.621	0.001	0.001	0.000	0.000	0.000	0.000
181	A	265	GLY	0	0.041	0.049	29.666	0.004	0.004	0.000	0.000	0.000	0.000
182	A	266	LYS	1	0.798	0.913	30.558	0.050	0.050	0.000	0.000	0.000	0.000
183	A	267	GLU	-1	-0.923	-0.947	33.451	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	268	ILE	0	-0.061	-0.023	30.033	0.004	0.004	0.000	0.000	0.000	0.000
185	A	269	ASN	0	0.059	0.014	28.061	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	270	GLY	0	0.066	0.036	24.838	0.005	0.005	0.000	0.000	0.000	0.000
187	A	271	ALA	0	0.002	0.038	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	272	GLY	0	0.086	0.021	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	273	ILE	0	-0.049	-0.012	22.333	0.005	0.005	0.000	0.000	0.000	0.000
190	A	274	ASN	0	0.066	0.026	17.813	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	275	SER	0	-0.005	-0.008	17.910	0.008	0.008	0.000	0.000	0.000	0.000
192	A	276	SER	0	-0.071	-0.026	12.875	0.004	0.004	0.000	0.000	0.000	0.000
193	A	277	PHE	0	0.020	0.005	11.902	0.041	0.041	0.000	0.000	0.000	0.000
194	A	278	ALA	0	-0.021	-0.010	12.519	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	279	VAL	0	0.036	0.018	13.199	0.089	0.089	0.000	0.000	0.000	0.000
196	A	280	HIS	0	0.331	0.254	14.000	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	281	GLN	0	0.161	0.198	16.265	0.002	0.002	0.000	0.000	0.000	0.000
198	A	282	ASP	-1	-0.779	-0.898	17.773	-0.260	-0.260	0.000	0.000	0.000	0.000
199	A	283	VAL	0	-0.030	-0.023	19.612	0.004	0.004	0.000	0.000	0.000	0.000
200	A	284	ASP	-1	-0.816	-0.881	22.839	-0.146	-0.146	0.000	0.000	0.000	0.000
201	A	285	GLY	0	0.033	0.033	20.135	0.014	0.014	0.000	0.000	0.000	0.000
202	A	286	ARG	1	0.816	0.894	20.479	0.133	0.133	0.000	0.000	0.000	0.000
203	A	287	ALA	0	0.001	0.003	18.448	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	288	THR	0	0.029	0.013	14.350	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	289	ASP	-1	-0.721	-0.854	17.142	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	290	VAL	0	-0.001	0.012	19.802	0.016	0.016	0.000	0.000	0.000	0.000
207	A	291	ALA	0	-0.012	-0.010	17.364	0.013	0.013	0.000	0.000	0.000	0.000
208	A	292	LEU	0	0.003	0.001	14.796	0.014	0.014	0.000	0.000	0.000	0.000
209	A	293	GLY	0	0.072	0.032	18.734	0.022	0.022	0.000	0.000	0.000	0.000
210	A	294	TRP	0	-0.040	-0.034	21.482	0.009	0.009	0.000	0.000	0.000	0.000
211	A	295	SER	0	-0.009	-0.039	18.419	0.020	0.020	0.000	0.000	0.000	0.000
212	A	296	VAL	0	0.026	0.018	20.286	0.017	0.017	0.000	0.000	0.000	0.000
213	A	297	ALA	0	0.027	0.017	22.495	0.016	0.016	0.000	0.000	0.000	0.000
214	A	298	LEU	0	-0.085	-0.020	22.662	0.014	0.014	0.000	0.000	0.000	0.000
215	A	299	GLY	0	0.015	0.006	24.810	0.008	0.008	0.000	0.000	0.000	0.000
216	A	300	SER	0	-0.008	0.004	19.700	0.013	0.013	0.000	0.000	0.000	0.000
217	A	301	PRO	0	0.002	0.018	21.314	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	302	PHE	0	0.022	0.025	15.907	0.007	0.007	0.000	0.000	0.000	0.000
219	A	303	THR	0	-0.009	0.005	14.561	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	304	PHE	0	0.010	-0.005	11.077	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	305	ALA	0	0.020	0.024	7.986	0.028	0.028	0.000	0.000	0.000	0.000
222	A	306	THR	0	0.022	0.006	8.325	-0.186	-0.186	0.000	0.000	0.000	0.000
223	A	307	THR	0	0.014	0.003	8.616	0.017	0.017	0.000	0.000	0.000	0.000
224	A	308	LEU	0	0.053	0.011	11.276	0.082	0.082	0.000	0.000	0.000	0.000
225	A	309	GLU	-1	-0.565	-0.711	13.326	-0.427	-0.427	0.000	0.000	0.000	0.000
226	A	310	GLN	0	0.000	0.038	7.431	-0.152	-0.152	0.000	0.000	0.000	0.000
227	A	311	GLU	-1	-0.540	-0.740	12.740	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	312	TYR	0	-0.028	-0.015	14.905	0.059	0.059	0.000	0.000	0.000	0.000
229	A	313	LYS	1	0.944	0.982	14.524	0.303	0.303	0.000	0.000	0.000	0.000
230	A	314	SER	0	0.033	0.009	14.379	0.048	0.048	0.000	0.000	0.000	0.000
231	A	315	ASP	-1	-0.293	-0.813	16.462	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	316	ILE	0	0.094	0.104	19.510	0.024	0.024	0.000	0.000	0.000	0.000
233	A	317	PHE	0	0.035	0.020	18.267	0.017	0.017	0.000	0.000	0.000	0.000
234	A	318	GLY	0	0.080	0.042	20.120	0.016	0.016	0.000	0.000	0.000	0.000
235	A	319	GLU	-1	-0.531	-0.834	21.072	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	320	ARG	1	0.688	0.841	24.254	0.092	0.092	0.000	0.000	0.000	0.000
237	A	321	GLY	0	0.029	0.034	23.425	0.009	0.009	0.000	0.000	0.000	0.000
238	A	322	ILE	0	0.009	-0.001	22.107	0.001	0.001	0.000	0.000	0.000	0.000
239	A	323	LEU	0	-0.045	0.000	21.265	0.002	0.002	0.000	0.000	0.000	0.000
240	A	324	LEU	0	-0.040	-0.021	25.128	0.003	0.003	0.000	0.000	0.000	0.000
241	A	325	GLY	0	0.016	0.010	27.936	0.006	0.006	0.000	0.000	0.000	0.000
242	A	326	ALA	0	0.007	0.005	26.923	0.005	0.005	0.000	0.000	0.000	0.000
243	A	327	VAL	0	0.007	0.015	28.801	0.005	0.005	0.000	0.000	0.000	0.000
244	A	328	HIS	0	-0.005	0.000	30.346	0.001	0.001	0.000	0.000	0.000	0.000
245	A	329	GLY	0	0.030	0.012	32.308	0.003	0.003	0.000	0.000	0.000	0.000
246	A	330	ILE	0	0.006	-0.006	30.208	0.003	0.003	0.000	0.000	0.000	0.000
247	A	331	VAL	0	-0.014	0.001	33.526	0.003	0.003	0.000	0.000	0.000	0.000
248	A	332	GLU	-1	-0.735	-0.837	35.964	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	333	ALA	0	0.014	0.026	36.254	0.002	0.002	0.000	0.000	0.000	0.000
250	A	334	LEU	0	0.010	-0.010	34.531	0.002	0.002	0.000	0.000	0.000	0.000
251	A	335	PHE	0	0.006	0.006	38.654	0.001	0.001	0.000	0.000	0.000	0.000
252	A	336	ARG	1	0.786	0.866	39.922	0.011	0.011	0.000	0.000	0.000	0.000
253	A	337	ARG	1	0.841	0.903	40.162	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	338	TYR	0	0.000	-0.038	38.035	0.001	0.001	0.000	0.000	0.000	0.000
255	A	339	THR	0	-0.032	-0.025	44.115	0.000	0.000	0.000	0.000	0.000	0.000
256	A	340	GLU	-1	-0.973	-0.977	45.460	0.000	0.000	0.000	0.000	0.000	0.000
257	A	341	GLN	0	-0.067	-0.057	43.517	0.000	0.000	0.000	0.000	0.000	0.000
258	A	342	GLY	0	-0.006	0.006	48.169	0.001	0.001	0.000	0.000	0.000	0.000
259	A	343	MET	0	-0.067	0.009	43.568	0.000	0.000	0.000	0.000	0.000	0.000
260	A	344	ASP	-1	-0.806	-0.904	48.446	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	345	GLU	-1	-0.852	-0.943	47.249	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	346	GLU	-1	-0.855	-0.905	45.928	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	347	MET	0	-0.034	-0.010	45.210	0.000	0.000	0.000	0.000	0.000	0.000
264	A	348	ALA	0	0.038	0.017	43.408	0.000	0.000	0.000	0.000	0.000	0.000
265	A	349	TYR	0	0.007	0.003	39.882	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	350	LYS	1	0.900	0.939	40.265	0.004	0.004	0.000	0.000	0.000	0.000
267	A	351	ASN	0	0.033	-0.014	39.625	0.001	0.001	0.000	0.000	0.000	0.000
268	A	352	THR	0	-0.036	-0.003	37.045	0.001	0.001	0.000	0.000	0.000	0.000
269	A	353	VAL	0	-0.025	-0.002	35.793	0.000	0.000	0.000	0.000	0.000	0.000
270	A	354	GLU	-1	-0.803	-0.879	35.540	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	355	GLY	0	0.033	0.028	36.092	0.000	0.000	0.000	0.000	0.000	0.000
272	A	356	ILE	0	-0.004	-0.004	30.307	0.001	0.001	0.000	0.000	0.000	0.000
273	A	357	THR	0	-0.032	-0.017	31.340	0.000	0.000	0.000	0.000	0.000	0.000
274	A	358	GLY	0	0.070	0.053	32.656	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	359	ILE	0	-0.023	-0.012	32.650	0.000	0.000	0.000	0.000	0.000	0.000
276	A	360	ILE	0	-0.001	0.010	29.196	0.003	0.003	0.000	0.000	0.000	0.000
277	A	361	SER	0	0.034	0.011	28.218	0.001	0.001	0.000	0.000	0.000	0.000
278	A	362	LYS	1	0.958	0.990	28.070	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	363	THR	0	-0.055	-0.021	29.241	0.002	0.002	0.000	0.000	0.000	0.000
280	A	364	ILE	0	0.010	0.005	23.827	0.004	0.004	0.000	0.000	0.000	0.000
281	A	365	SER	0	-0.019	-0.017	24.669	0.006	0.006	0.000	0.000	0.000	0.000
282	A	366	LYS	1	0.897	0.945	25.109	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	367	LYS	1	0.951	0.967	26.002	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	368	GLY	0	0.065	0.059	23.630	0.007	0.007	0.000	0.000	0.000	0.000
285	A	369	MET	0	-0.022	-0.030	20.273	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	370	LEU	0	0.011	0.015	23.396	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	371	GLU	-1	-0.874	-0.922	26.512	0.033	0.033	0.000	0.000	0.000	0.000
288	A	372	VAL	0	-0.044	-0.021	28.297	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	373	TYR	0	-0.028	-0.038	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	374	ASN	0	0.019	-0.021	29.241	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	375	SER	0	-0.030	0.006	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	376	LEU	0	-0.046	-0.005	33.788	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	377	THR	0	0.057	0.026	36.757	0.002	0.002	0.000	0.000	0.000	0.000
294	A	378	GLU	-1	-0.805	-0.913	38.768	0.035	0.035	0.000	0.000	0.000	0.000
295	A	379	GLU	-1	-0.909	-0.956	39.802	0.023	0.023	0.000	0.000	0.000	0.000
296	A	380	GLY	0	0.054	0.018	38.877	0.000	0.000	0.000	0.000	0.000	0.000
297	A	381	LYS	1	0.868	0.940	34.424	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	382	LYS	1	0.969	0.994	35.478	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	383	GLU	-1	-0.769	-0.840	37.205	0.017	0.017	0.000	0.000	0.000	0.000
300	A	384	PHE	0	0.025	0.020	28.439	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	385	ASN	0	0.044	0.005	32.047	0.001	0.001	0.000	0.000	0.000	0.000
302	A	386	LYS	1	0.883	0.943	33.247	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	387	ALA	0	0.037	0.033	33.682	0.000	0.000	0.000	0.000	0.000	0.000
304	A	388	TYR	0	0.010	-0.006	24.172	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	389	SER	0	-0.027	-0.025	29.811	0.002	0.002	0.000	0.000	0.000	0.000
306	A	390	ALA	0	-0.021	0.014	31.486	0.000	0.000	0.000	0.000	0.000	0.000
307	A	391	SER	0	0.038	-0.004	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	392	PHE	0	0.002	0.011	21.707	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	393	TYR	0	0.023	-0.012	24.666	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	394	PRO	0	0.019	0.023	27.612	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	395	CYS	0	-0.028	-0.018	26.224	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	396	MET	0	0.018	0.002	20.616	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	397	ASP	-1	-0.745	-0.826	24.242	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	398	ILE	0	0.022	0.012	26.278	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	399	LEU	0	-0.044	-0.018	21.844	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	400	TYR	0	-0.012	0.013	20.293	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	401	GLU	-1	-0.710	-0.791	22.377	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	402	CYS	0	-0.070	-0.023	23.935	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	403	TYR	0	-0.018	-0.061	14.101	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	404	GLU	-1	-0.783	-0.864	20.084	-0.060	-0.060	0.000	0.000	0.000	0.000
321	A	405	ASP	-1	-0.713	-0.837	21.521	-0.066	-0.066	0.000	0.000	0.000	0.000
322	A	406	VAL	0	-0.061	-0.033	20.106	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	407	ALA	0	-0.040	-0.019	17.970	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	408	SER	0	-0.004	0.001	19.617	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	409	GLY	0	0.019	0.022	22.422	0.001	0.001	0.000	0.000	0.000	0.000
326	A	410	SER	0	-0.025	-0.026	24.585	0.005	0.005	0.000	0.000	0.000	0.000
327	A	411	GLU	-1	-0.681	-0.819	25.085	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	412	ILE	0	-0.019	-0.001	22.339	0.005	0.005	0.000	0.000	0.000	0.000
329	A	413	ARG	1	0.892	0.955	26.691	0.093	0.093	0.000	0.000	0.000	0.000
330	A	414	SER	0	-0.085	-0.043	29.648	0.008	0.008	0.000	0.000	0.000	0.000
331	A	415	VAL	0	0.065	0.029	27.979	0.006	0.006	0.000	0.000	0.000	0.000
332	A	416	VAL	0	-0.030	0.000	29.572	0.005	0.005	0.000	0.000	0.000	0.000
333	A	417	LEU	0	-0.044	-0.027	32.192	0.005	0.005	0.000	0.000	0.000	0.000
334	A	418	ALA	0	0.056	0.020	34.092	0.004	0.004	0.000	0.000	0.000	0.000
335	A	419	GLY	0	0.047	0.035	34.686	0.003	0.003	0.000	0.000	0.000	0.000
336	A	420	ARG	1	0.938	0.971	34.885	0.071	0.071	0.000	0.000	0.000	0.000
337	A	421	ARG	1	0.882	0.947	36.155	0.052	0.052	0.000	0.000	0.000	0.000
338	A	422	PHE	0	-0.015	0.002	36.101	0.002	0.002	0.000	0.000	0.000	0.000
339	A	423	TYR	0	-0.031	-0.012	39.762	0.002	0.002	0.000	0.000	0.000	0.000
340	A	424	GLU	-1	-0.883	-0.916	44.156	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	425	LYS	1	0.882	0.942	40.696	0.044	0.044	0.000	0.000	0.000	0.000
342	A	426	GLU	-1	-0.867	-0.924	43.294	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	427	GLY	0	0.035	0.031	47.883	0.001	0.001	0.000	0.000	0.000	0.000
344	A	428	LEU	0	-0.016	0.007	45.849	0.002	0.002	0.000	0.000	0.000	0.000
345	A	429	PRO	0	0.058	0.021	48.288	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	430	ALA	0	-0.010	0.018	45.218	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	431	PHE	0	-0.019	-0.021	42.572	0.002	0.002	0.000	0.000	0.000	0.000
348	A	432	PRO	0	0.034	0.033	41.176	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	433	MET	0	-0.042	-0.003	35.089	0.002	0.002	0.000	0.000	0.000	0.000
350	A	434	GLY	0	0.051	0.037	40.200	0.001	0.001	0.000	0.000	0.000	0.000
351	A	435	ASN	0	-0.051	-0.042	40.532	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	436	ILE	0	-0.017	-0.008	37.086	0.001	0.001	0.000	0.000	0.000	0.000
353	A	437	ASP	-1	-0.872	-0.925	41.098	-0.023	-0.023	0.000	0.000	0.000	0.000
354	A	438	GLN	0	0.001	0.011	42.870	0.003	0.003	0.000	0.000	0.000	0.000
355	A	439	THR	0	-0.015	0.020	42.986	0.002	0.002	0.000	0.000	0.000	0.000
356	A	440	ARG	1	0.887	0.924	45.676	0.007	0.007	0.000	0.000	0.000	0.000
357	A	441	MET	0	0.039	0.038	39.030	0.000	0.000	0.000	0.000	0.000	0.000
358	A	442	TRP	0	-0.043	-0.030	36.962	0.000	0.000	0.000	0.000	0.000	0.000
359	A	443	LYS	1	0.921	0.973	43.362	0.016	0.016	0.000	0.000	0.000	0.000
360	A	444	VAL	0	0.002	0.019	45.627	0.000	0.000	0.000	0.000	0.000	0.000
361	A	445	GLY	0	0.039	-0.004	43.024	0.001	0.001	0.000	0.000	0.000	0.000
362	A	446	GLU	-1	-0.947	-0.958	43.948	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	447	LYS	1	0.962	0.985	46.047	0.011	0.011	0.000	0.000	0.000	0.000
364	A	448	VAL	0	0.007	0.015	43.627	0.000	0.000	0.000	0.000	0.000	0.000
365	A	449	ARG	1	0.887	0.925	40.367	0.020	0.020	0.000	0.000	0.000	0.000
366	A	450	SER	0	-0.092	-0.034	44.701	0.000	0.000	0.000	0.000	0.000	0.000
367	A	451	THR	0	-0.010	-0.010	48.147	0.001	0.001	0.000	0.000	0.000	0.000
368	A	452	ARG	1	0.774	0.903	39.399	0.015	0.015	0.000	0.000	0.000	0.000
369	A	453	PRO	0	0.001	0.004	45.758	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	454	GLU	-1	-0.878	-0.945	44.365	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	455	ASN	0	-0.091	-0.054	39.313	0.002	0.002	0.000	0.000	0.000	0.000
372	A	456	ASP	-1	-0.818	-0.882	40.493	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	457	LEU	0	-0.019	-0.014	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	458	GLY	0	0.069	0.047	37.304	0.000	0.000	0.000	0.000	0.000	0.000
375	A	459	PRO	0	-0.027	0.001	39.346	0.002	0.002	0.000	0.000	0.000	0.000
376	A	460	LEU	0	0.050	0.025	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	461	HIS	0	0.046	0.029	37.349	0.003	0.003	0.000	0.000	0.000	0.000
378	A	462	PRO	0	0.040	0.017	35.716	0.000	0.000	0.000	0.000	0.000	0.000
379	A	463	PHE	0	0.019	0.014	34.845	0.002	0.002	0.000	0.000	0.000	0.000
380	A	464	THR	0	0.001	-0.005	33.993	0.000	0.000	0.000	0.000	0.000	0.000
381	A	465	ALA	0	0.000	0.002	31.848	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	466	GLY	0	0.017	0.015	30.288	0.001	0.001	0.000	0.000	0.000	0.000
383	A	467	VAL	0	-0.014	-0.007	29.818	0.002	0.002	0.000	0.000	0.000	0.000
384	A	468	TYR	0	0.005	-0.002	26.125	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	469	VAL	0	0.009	-0.007	25.138	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	470	ALA	0	0.019	0.017	24.821	0.004	0.004	0.000	0.000	0.000	0.000
387	A	471	LEU	0	-0.009	-0.004	24.650	0.001	0.001	0.000	0.000	0.000	0.000
388	A	472	MET	0	-0.012	-0.013	21.250	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	473	MET	0	0.000	-0.003	19.715	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	474	ALA	0	-0.009	0.008	19.924	0.008	0.008	0.000	0.000	0.000	0.000
391	A	475	GLN	0	0.001	-0.007	18.711	0.003	0.003	0.000	0.000	0.000	0.000
392	A	476	ILE	0	-0.002	-0.007	15.156	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	477	GLU	-1	-0.718	-0.817	15.292	0.136	0.136	0.000	0.000	0.000	0.000
394	A	478	VAL	0	-0.019	-0.007	15.950	0.007	0.007	0.000	0.000	0.000	0.000
395	A	479	LEU	0	-0.005	-0.007	13.419	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	480	ARG	1	0.765	0.850	11.173	-0.189	-0.189	0.000	0.000	0.000	0.000
397	A	481	LYS	1	0.899	0.951	11.202	-0.141	-0.141	0.000	0.000	0.000	0.000
398	A	482	LYS	1	0.807	0.909	13.250	0.057	0.057	0.000	0.000	0.000	0.000
399	A	483	GLY	0	0.014	0.024	8.948	-0.072	-0.072	0.000	0.000	0.000	0.000
400	A	484	HIS	0	-0.035	0.017	7.779	-0.157	-0.157	0.000	0.000	0.000	0.000
401	A	485	SER	0	0.018	-0.011	6.102	0.233	0.233	0.000	0.000	0.000	0.000
402	A	486	TYR	0	0.053	-0.004	7.195	-0.033	-0.033	0.000	0.000	0.000	0.000
403	A	487	SER	0	0.012	-0.008	8.656	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	488	GLU	-1	-0.749	-0.824	9.869	-0.438	-0.438	0.000	0.000	0.000	0.000
405	A	489	ILE	0	-0.032	-0.006	11.151	0.030	0.030	0.000	0.000	0.000	0.000
406	A	490	ILE	0	0.023	0.008	13.041	0.008	0.008	0.000	0.000	0.000	0.000
407	A	491	ASN	0	0.025	0.009	13.522	0.033	0.033	0.000	0.000	0.000	0.000
408	A	492	GLU	-1	-0.415	-0.577	15.460	-0.216	-0.216	0.000	0.000	0.000	0.000
409	A	493	SER	0	0.018	0.003	16.879	0.011	0.011	0.000	0.000	0.000	0.000
410	A	494	VAL	0	-0.001	0.008	18.032	0.014	0.014	0.000	0.000	0.000	0.000
411	A	495	ILE	0	0.023	0.014	18.633	0.001	0.001	0.000	0.000	0.000	0.000
412	A	496	GLU	-1	-0.628	-0.767	20.047	-0.117	-0.117	0.000	0.000	0.000	0.000
413	A	497	SER	0	-0.002	0.012	21.937	0.001	0.001	0.000	0.000	0.000	0.000
414	A	498	VAL	0	-0.012	-0.004	23.540	0.002	0.002	0.000	0.000	0.000	0.000
415	A	499	ASP	-1	-0.673	-0.796	24.146	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	500	SER	0	-0.008	-0.014	24.997	0.001	0.001	0.000	0.000	0.000	0.000
417	A	501	LEU	0	0.009	-0.004	24.594	0.002	0.002	0.000	0.000	0.000	0.000
418	A	502	ASN	0	0.013	-0.004	27.696	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	503	PRO	0	0.052	0.042	28.823	0.002	0.002	0.000	0.000	0.000	0.000
420	A	504	PHE	0	-0.006	-0.001	31.123	0.001	0.001	0.000	0.000	0.000	0.000
421	A	505	MET	0	-0.041	-0.026	29.595	0.001	0.001	0.000	0.000	0.000	0.000
422	A	506	HIS	0	0.004	0.019	33.797	0.001	0.001	0.000	0.000	0.000	0.000
423	A	507	ALA	0	-0.018	0.003	35.693	0.002	0.002	0.000	0.000	0.000	0.000
424	A	508	ARG	1	0.877	0.946	37.040	0.030	0.030	0.000	0.000	0.000	0.000
425	A	509	GLY	0	0.037	0.024	37.382	0.001	0.001	0.000	0.000	0.000	0.000
426	A	510	VAL	0	0.044	-0.015	33.342	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	511	ALA	0	0.010	0.009	35.390	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	512	PHE	0	0.030	0.018	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	513	MET	0	0.036	0.023	30.504	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	514	VAL	0	0.012	0.007	33.488	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	515	ASP	-1	-0.759	-0.883	34.768	-0.036	-0.036	0.000	0.000	0.000	0.000
432	A	516	ASN	0	-0.108	-0.055	36.132	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	517	CYS	0	-0.039	0.003	30.507	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	518	SER	0	0.008	0.000	28.680	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	519	THR	0	0.054	0.003	30.982	0.003	0.003	0.000	0.000	0.000	0.000
436	A	520	THR	0	0.004	-0.020	26.360	0.007	0.007	0.000	0.000	0.000	0.000
437	A	521	ALA	0	0.055	0.033	27.359	0.002	0.002	0.000	0.000	0.000	0.000
438	A	522	ARG	1	0.839	0.925	28.581	0.052	0.052	0.000	0.000	0.000	0.000
439	A	523	LEU	0	-0.003	-0.007	31.269	0.005	0.005	0.000	0.000	0.000	0.000
440	A	524	GLY	0	0.054	0.015	28.468	0.004	0.004	0.000	0.000	0.000	0.000
441	A	525	SER	0	0.058	0.008	29.442	0.006	0.006	0.000	0.000	0.000	0.000
442	A	526	ARG	1	0.773	0.889	31.040	0.046	0.046	0.000	0.000	0.000	0.000
443	A	527	LYS	1	0.824	0.919	30.258	0.061	0.061	0.000	0.000	0.000	0.000
444	A	528	TRP	0	0.022	-0.021	27.985	0.005	0.005	0.000	0.000	0.000	0.000
445	A	529	ALA	0	0.020	0.029	30.828	0.004	0.004	0.000	0.000	0.000	0.000
446	A	530	PRO	0	-0.035	-0.024	32.631	0.004	0.004	0.000	0.000	0.000	0.000
447	A	531	ARG	1	0.798	0.878	31.013	0.029	0.029	0.000	0.000	0.000	0.000
448	A	532	PHE	0	0.052	0.020	25.831	0.004	0.004	0.000	0.000	0.000	0.000
449	A	533	ASP	-1	-0.771	-0.848	31.866	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	534	TYR	0	0.022	-0.003	35.495	0.003	0.003	0.000	0.000	0.000	0.000
451	A	535	ILE	0	-0.009	0.021	30.767	0.003	0.003	0.000	0.000	0.000	0.000
452	A	536	LEU	0	0.017	-0.005	31.950	0.004	0.004	0.000	0.000	0.000	0.000
453	A	537	THR	0	0.007	0.014	34.717	0.003	0.003	0.000	0.000	0.000	0.000
454	A	538	GLN	0	-0.001	-0.001	37.265	0.002	0.002	0.000	0.000	0.000	0.000
455	A	539	GLN	0	0.021	0.030	33.151	0.004	0.004	0.000	0.000	0.000	0.000
456	A	540	ALA	0	0.013	0.024	33.428	0.002	0.002	0.000	0.000	0.000	0.000
457	A	541	PHE	0	-0.003	-0.022	35.310	0.002	0.002	0.000	0.000	0.000	0.000
458	A	542	VAL	0	0.032	0.041	38.744	0.001	0.001	0.000	0.000	0.000	0.000
459	A	543	THR	0	-0.032	-0.021	35.546	0.002	0.002	0.000	0.000	0.000	0.000
460	A	544	VAL	0	-0.018	-0.003	37.172	0.002	0.002	0.000	0.000	0.000	0.000
461	A	545	ASP	-1	-0.736	-0.829	39.617	0.009	0.009	0.000	0.000	0.000	0.000
462	A	546	LYS	1	0.814	0.944	38.959	-0.015	-0.015	0.000	0.000	0.000	0.000
463	A	547	ASP	-1	-0.942	-0.952	42.337	0.017	0.017	0.000	0.000	0.000	0.000
464	A	548	ALA	0	-0.036	-0.007	38.103	0.002	0.002	0.000	0.000	0.000	0.000
465	A	549	PRO	0	0.028	0.016	37.806	0.001	0.001	0.000	0.000	0.000	0.000
466	A	550	ILE	0	-0.009	0.014	33.445	0.000	0.000	0.000	0.000	0.000	0.000
467	A	551	ASN	0	0.022	0.007	29.472	0.006	0.006	0.000	0.000	0.000	0.000
468	A	552	GLN	0	0.030	-0.012	30.662	0.005	0.005	0.000	0.000	0.000	0.000
469	A	553	ASP	-1	-0.739	-0.807	26.222	0.088	0.088	0.000	0.000	0.000	0.000
470	A	554	LEU	0	-0.028	-0.003	25.635	0.007	0.007	0.000	0.000	0.000	0.000
471	A	555	ILE	0	-0.011	0.003	26.031	0.004	0.004	0.000	0.000	0.000	0.000
472	A	556	SER	0	0.044	0.029	27.063	0.005	0.005	0.000	0.000	0.000	0.000
473	A	557	ASN	0	0.000	0.015	22.379	0.013	0.013	0.000	0.000	0.000	0.000
474	A	558	PHE	0	0.003	-0.002	22.234	0.008	0.008	0.000	0.000	0.000	0.000
475	A	559	MET	0	-0.022	-0.014	23.170	0.003	0.003	0.000	0.000	0.000	0.000
476	A	560	SER	0	-0.009	0.004	22.577	0.007	0.007	0.000	0.000	0.000	0.000
477	A	561	ASP	-1	-0.761	-0.833	17.285	0.163	0.163	0.000	0.000	0.000	0.000
478	A	562	PRO	0	0.036	0.015	14.459	-0.008	-0.008	0.000	0.000	0.000	0.000
479	A	563	VAL	0	0.008	0.004	14.724	0.006	0.006	0.000	0.000	0.000	0.000
480	A	564	HIS	0	0.007	0.019	16.110	-0.021	-0.021	0.000	0.000	0.000	0.000
481	A	565	GLY	0	0.093	0.048	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
482	A	566	ALA	0	-0.011	-0.004	13.162	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	567	ILE	0	-0.040	-0.031	14.989	-0.026	-0.026	0.000	0.000	0.000	0.000
484	A	568	GLU	-1	-0.937	-0.959	17.469	0.072	0.072	0.000	0.000	0.000	0.000
485	A	569	VAL	0	0.008	0.013	14.447	-0.012	-0.012	0.000	0.000	0.000	0.000
486	A	570	CYS	0	0.001	-0.007	14.346	-0.026	-0.026	0.000	0.000	0.000	0.000
487	A	571	ALA	0	-0.015	-0.007	16.023	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	572	GLU	-1	-0.931	-0.952	19.350	0.046	0.046	0.000	0.000	0.000	0.000
489	A	573	LEU	0	-0.065	-0.017	14.350	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	574	ARG	1	0.779	0.890	18.730	-0.013	-0.013	0.000	0.000	0.000	0.000
491	A	575	PRO	0	-0.026	-0.002	21.161	0.005	0.005	0.000	0.000	0.000	0.000
492	A	576	THR	0	-0.026	-0.019	24.032	0.005	0.005	0.000	0.000	0.000	0.000
493	A	577	VAL	0	-0.014	-0.002	27.050	0.004	0.004	0.000	0.000	0.000	0.000
494	A	578	ASP	-1	-0.876	-0.930	27.821	-0.023	-0.023	0.000	0.000	0.000	0.000
495	A	579	ILE	0	0.004	-0.016	23.908	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	580	SER	0	-0.182	-0.088	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	581	NME	0	0.014	0.020	29.437	0.003	0.003	0.000	0.000	0.000	0.000
498	A	1576	MG2	2	0.535	1.633	24.203	0.237	0.237	0.000	0.000	0.000	0.000
499	A	1577	MG2	2	-0.176	1.108	20.152	0.316	0.316	0.000	0.000	0.000	0.000
500	A	1580	MG2	2	0.639	1.269	13.344	1.192	1.192	0.000	0.000	0.000	0.000
501	A	2	HOH	0	-0.003	-0.019	22.360	0.004	0.004	0.000	0.000	0.000	0.000
502	A	5	HOH	0	0.008	0.005	30.035	0.000	0.000	0.000	0.000	0.000	0.000
503	A	6	HOH	0	0.023	0.018	26.299	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	12	HOH	0	-0.034	-0.034	34.221	0.000	0.000	0.000	0.000	0.000	0.000
505	A	13	HOH	0	-0.019	0.005	18.704	-0.010	-0.010	0.000	0.000	0.000	0.000
506	A	14	HOH	0	0.012	0.009	14.718	0.014	0.014	0.000	0.000	0.000	0.000
507	A	16	HOH	0	0.002	-0.016	37.246	0.001	0.001	0.000	0.000	0.000	0.000
508	A	17	HOH	0	-0.002	-0.003	29.453	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	18	HOH	0	0.025	0.012	17.462	0.005	0.005	0.000	0.000	0.000	0.000
510	A	22	HOH	0	0.002	-0.015	7.207	0.040	0.040	0.000	0.000	0.000	0.000
511	A	24	HOH	0	-0.018	-0.011	39.125	0.001	0.001	0.000	0.000	0.000	0.000
512	A	25	HOH	0	-0.019	-0.011	36.974	0.001	0.001	0.000	0.000	0.000	0.000
513	A	26	HOH	0	0.008	0.003	8.429	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	27	HOH	0	-0.019	-0.020	40.050	0.000	0.000	0.000	0.000	0.000	0.000
515	A	29	HOH	0	0.020	0.013	20.067	-0.007	-0.007	0.000	0.000	0.000	0.000
516	A	30	HOH	0	-0.025	-0.024	8.376	0.024	0.024	0.000	0.000	0.000	0.000
517	A	31	HOH	0	0.058	0.024	12.757	0.002	0.002	0.000	0.000	0.000	0.000
518	A	32	HOH	0	-0.016	-0.026	31.614	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	33	HOH	0	-0.014	-0.016	30.226	0.002	0.002	0.000	0.000	0.000	0.000
520	A	37	HOH	0	-0.020	-0.012	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	39	HOH	0	-0.003	0.003	23.773	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	43	HOH	0	0.032	0.009	28.035	0.004	0.004	0.000	0.000	0.000	0.000
523	A	45	HOH	0	-0.043	-0.055	33.406	0.000	0.000	0.000	0.000	0.000	0.000
524	A	48	HOH	0	-0.004	-0.005	44.177	0.000	0.000	0.000	0.000	0.000	0.000
525	A	53	HOH	0	-0.001	-0.002	9.828	0.026	0.026	0.000	0.000	0.000	0.000
526	A	57	HOH	0	-0.035	-0.029	41.270	0.000	0.000	0.000	0.000	0.000	0.000
527	A	66	HOH	0	-0.031	-0.023	36.487	0.000	0.000	0.000	0.000	0.000	0.000
528	A	68	HOH	0	-0.018	-0.022	21.434	-0.006	-0.006	0.000	0.000	0.000	0.000
529	A	71	HOH	0	-0.017	-0.016	23.589	0.000	0.000	0.000	0.000	0.000	0.000
530	A	597	HOH	0	-0.028	-0.016	10.457	-0.060	-0.060	0.000	0.000	0.000	0.000
531	A	600	HOH	0	-0.009	0.000	42.378	0.000	0.000	0.000	0.000	0.000	0.000
532	A	602	HOH	0	-0.037	-0.034	33.056	0.000	0.000	0.000	0.000	0.000	0.000
533	A	604	HOH	0	-0.014	-0.008	17.027	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	605	HOH	0	-0.025	-0.020	28.922	0.002	0.002	0.000	0.000	0.000	0.000
535	A	606	HOH	0	-0.002	-0.004	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	607	HOH	0	-0.031	-0.020	35.533	0.001	0.001	0.000	0.000	0.000	0.000
537	A	609	HOH	0	-0.016	-0.009	25.631	0.002	0.002	0.000	0.000	0.000	0.000
538	A	610	HOH	0	-0.036	-0.042	46.209	0.000	0.000	0.000	0.000	0.000	0.000
539	A	611	HOH	0	-0.051	-0.040	26.672	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	612	HOH	0	-0.043	-0.046	48.650	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	613	HOH	0	0.039	0.026	49.994	0.000	0.000	0.000	0.000	0.000	0.000
542	A	614	HOH	0	0.001	0.000	38.861	0.001	0.001	0.000	0.000	0.000	0.000
543	A	615	HOH	0	-0.043	-0.035	23.058	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	617	HOH	0	0.025	0.012	18.048	-0.010	-0.010	0.000	0.000	0.000	0.000
545	A	618	HOH	0	0.035	-0.007	23.993	0.003	0.003	0.000	0.000	0.000	0.000
546	A	619	HOH	0	-0.069	-0.051	30.921	0.001	0.001	0.000	0.000	0.000	0.000
547	A	621	HOH	0	-0.023	-0.012	4.914	-0.263	-0.263	0.000	0.000	0.000	0.000
548	A	622	HOH	0	0.020	-0.002	19.627	0.007	0.007	0.000	0.000	0.000	0.000
549	A	623	HOH	0	-0.037	-0.027	33.067	0.002	0.002	0.000	0.000	0.000	0.000
550	A	624	HOH	0	0.002	-0.005	5.455	0.312	0.312	0.000	0.000	0.000	0.000
551	A	625	HOH	0	0.018	-0.005	22.346	0.000	0.000	0.000	0.000	0.000	0.000
552	A	629	HOH	0	0.061	0.043	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	637	HOH	0	-0.046	-0.035	49.988	0.000	0.000	0.000	0.000	0.000	0.000
554	A	640	HOH	0	-0.030	-0.021	26.791	0.002	0.002	0.000	0.000	0.000	0.000
555	A	642	HOH	0	-0.045	-0.025	16.475	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	645	HOH	0	0.039	0.036	27.499	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	646	HOH	0	0.031	0.025	38.829	0.001	0.001	0.000	0.000	0.000	0.000
558	A	647	HOH	0	-0.026	-0.020	22.972	0.004	0.004	0.000	0.000	0.000	0.000
559	A	648	HOH	0	0.004	0.002	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	649	HOH	0	-0.028	-0.019	33.792	0.000	0.000	0.000	0.000	0.000	0.000
561	A	650	HOH	0	-0.068	-0.055	30.760	0.000	0.000	0.000	0.000	0.000	0.000
562	A	651	HOH	0	-0.021	-0.022	36.019	0.001	0.001	0.000	0.000	0.000	0.000
563	A	652	HOH	0	-0.041	-0.030	18.913	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	654	HOH	0	-0.036	-0.030	31.669	0.000	0.000	0.000	0.000	0.000	0.000
565	A	655	HOH	0	-0.022	-0.014	23.162	0.006	0.006	0.000	0.000	0.000	0.000
566	A	656	HOH	0	-0.007	-0.017	28.346	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	657	HOH	0	0.004	0.000	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	658	HOH	0	-0.061	-0.046	33.559	0.000	0.000	0.000	0.000	0.000	0.000
569	A	659	HOH	0	0.034	0.010	11.008	0.061	0.061	0.000	0.000	0.000	0.000
570	A	661	HOH	0	0.012	0.004	30.323	0.001	0.001	0.000	0.000	0.000	0.000
571	A	662	HOH	0	0.000	-0.001	20.514	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	663	HOH	0	-0.032	-0.027	35.189	0.001	0.001	0.000	0.000	0.000	0.000
573	A	664	HOH	0	0.012	0.004	21.565	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	665	HOH	0	0.009	-0.004	28.266	0.000	0.000	0.000	0.000	0.000	0.000
575	A	666	HOH	0	-0.049	-0.041	24.723	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	667	HOH	0	-0.012	-0.019	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	669	HOH	0	-0.021	-0.025	6.046	-0.210	-0.210	0.000	0.000	0.000	0.000
578	A	670	HOH	0	0.094	0.028	21.970	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	672	HOH	0	-0.050	-0.031	28.592	0.001	0.001	0.000	0.000	0.000	0.000
580	A	673	HOH	0	-0.051	-0.038	23.232	0.002	0.002	0.000	0.000	0.000	0.000
581	A	674	HOH	0	0.016	0.012	49.826	0.000	0.000	0.000	0.000	0.000	0.000
582	A	675	HOH	0	-0.007	-0.027	25.844	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	678	HOH	0	-0.010	-0.016	23.167	0.005	0.005	0.000	0.000	0.000	0.000
584	A	679	HOH	0	-0.081	-0.067	28.804	0.001	0.001	0.000	0.000	0.000	0.000
585	A	680	HOH	0	-0.025	-0.020	24.690	0.001	0.001	0.000	0.000	0.000	0.000
586	A	681	HOH	0	-0.007	-0.007	38.796	0.002	0.002	0.000	0.000	0.000	0.000
587	A	683	HOH	0	-0.008	-0.005	38.167	0.002	0.002	0.000	0.000	0.000	0.000
588	A	684	HOH	0	0.000	0.000	34.258	0.002	0.002	0.000	0.000	0.000	0.000
589	A	686	HOH	0	0.033	0.017	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	687	HOH	0	-0.040	-0.027	50.600	0.000	0.000	0.000	0.000	0.000	0.000
591	A	688	HOH	0	-0.022	-0.013	32.791	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	689	HOH	0	0.001	0.006	35.151	0.001	0.001	0.000	0.000	0.000	0.000
593	A	690	HOH	0	-0.030	-0.025	52.199	0.000	0.000	0.000	0.000	0.000	0.000
594	A	691	HOH	0	0.017	-0.005	36.728	0.001	0.001	0.000	0.000	0.000	0.000
595	A	692	HOH	0	-0.018	-0.024	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	693	HOH	0	-0.001	-0.084	24.898	0.000	0.000	0.000	0.000	0.000	0.000
597	A	694	HOH	0	0.123	0.002	22.973	0.002	0.002	0.000	0.000	0.000	0.000
598	A	695	HOH	0	0.065	-0.008	26.058	-0.003	-0.003	0.000	0.000	0.000	0.000
599	A	696	HOH	0	0.015	-0.016	20.283	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	697	HOH	0	0.113	-0.002	21.731	-0.003	-0.003	0.000	0.000	0.000	0.000
601	A	698	HOH	0	0.103	-0.013	17.660	0.017	0.017	0.000	0.000	0.000	0.000
602	A	699	HOH	0	0.047	-0.020	18.417	0.001	0.001	0.000	0.000	0.000	0.000
603	A	700	HOH	0	0.164	0.034	21.788	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	701	HOH	0	0.055	0.035	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	702	HOH	0	-0.057	-0.044	26.193	0.000	0.000	0.000	0.000	0.000	0.000
606	A	703	HOH	0	-0.027	-0.023	30.691	0.000	0.000	0.000	0.000	0.000	0.000
607	A	704	HOH	0	-0.021	-0.006	28.837	0.001	0.001	0.000	0.000	0.000	0.000
608	A	706	HOH	0	0.017	-0.003	12.153	0.031	0.031	0.000	0.000	0.000	0.000
609	A	707	HOH	0	-0.044	-0.030	23.326	0.002	0.002	0.000	0.000	0.000	0.000
610	A	708	HOH	0	0.014	-0.007	25.077	-0.006	-0.006	0.000	0.000	0.000	0.000
611	A	710	HOH	0	0.034	0.033	30.479	0.002	0.002	0.000	0.000	0.000	0.000
612	A	711	HOH	0	-0.028	-0.029	28.605	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	714	HOH	0	0.030	0.023	6.231	-0.393	-0.393	0.000	0.000	0.000	0.000
614	A	715	HOH	0	-0.063	-0.050	19.923	-0.009	-0.009	0.000	0.000	0.000	0.000
615	A	716	HOH	0	0.035	0.047	33.917	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	717	HOH	0	0.000	-0.003	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	720	HOH	0	0.018	0.034	46.642	0.000	0.000	0.000	0.000	0.000	0.000
618	A	721	HOH	0	-0.035	-0.033	34.869	0.001	0.001	0.000	0.000	0.000	0.000
619	A	724	HOH	0	-0.028	-0.011	38.809	0.000	0.000	0.000	0.000	0.000	0.000
620	A	726	HOH	0	-0.027	-0.020	40.271	0.000	0.000	0.000	0.000	0.000	0.000
621	A	728	HOH	0	-0.010	-0.016	36.469	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	729	HOH	0	-0.020	-0.021	24.099	0.003	0.003	0.000	0.000	0.000	0.000
623	A	730	HOH	0	0.039	0.029	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	732	HOH	0	0.009	-0.005	22.361	0.005	0.005	0.000	0.000	0.000	0.000
625	A	734	HOH	0	-0.035	-0.032	23.563	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	735	HOH	0	0.001	0.001	14.812	0.015	0.015	0.000	0.000	0.000	0.000
627	A	736	HOH	0	-0.014	-0.011	27.095	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	737	HOH	0	-0.016	-0.015	35.439	0.000	0.000	0.000	0.000	0.000	0.000
629	A	740	HOH	0	-0.009	-0.013	13.297	-0.005	-0.005	0.000	0.000	0.000	0.000
630	A	741	HOH	0	-0.050	-0.045	39.972	0.000	0.000	0.000	0.000	0.000	0.000
631	A	744	HOH	0	-0.010	-0.010	19.091	0.004	0.004	0.000	0.000	0.000	0.000
632	A	745	HOH	0	-0.020	-0.017	20.583	0.005	0.005	0.000	0.000	0.000	0.000
633	A	746	HOH	0	-0.006	-0.014	30.239	0.003	0.003	0.000	0.000	0.000	0.000
634	A	747	HOH	0	0.002	0.001	38.300	0.000	0.000	0.000	0.000	0.000	0.000
635	A	748	HOH	0	-0.006	-0.006	32.157	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	749	HOH	0	0.062	-0.038	19.283	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	750	HOH	0	-0.047	-0.053	42.309	0.001	0.001	0.000	0.000	0.000	0.000
638	A	752	HOH	0	0.091	0.002	23.038	0.005	0.005	0.000	0.000	0.000	0.000
639	A	754	HOH	0	0.011	0.004	49.685	0.000	0.000	0.000	0.000	0.000	0.000
640	A	758	HOH	0	-0.017	-0.022	15.720	0.012	0.012	0.000	0.000	0.000	0.000
641	A	759	HOH	0	-0.025	-0.028	34.921	0.001	0.001	0.000	0.000	0.000	0.000
642	A	760	HOH	0	-0.045	-0.028	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	761	HOH	0	-0.040	-0.022	22.805	0.002	0.002	0.000	0.000	0.000	0.000
644	A	762	HOH	0	0.038	0.022	36.149	0.000	0.000	0.000	0.000	0.000	0.000
645	A	763	HOH	0	-0.011	-0.019	40.546	0.000	0.000	0.000	0.000	0.000	0.000
646	A	764	HOH	0	0.085	-0.064	13.992	-0.031	-0.031	0.000	0.000	0.000	0.000
647	A	765	HOH	0	-0.029	-0.030	23.817	0.001	0.001	0.000	0.000	0.000	0.000
648	A	766	HOH	0	-0.008	-0.013	30.633	0.002	0.002	0.000	0.000	0.000	0.000
649	A	767	HOH	0	-0.019	-0.006	33.907	0.000	0.000	0.000	0.000	0.000	0.000
650	A	768	HOH	0	-0.002	-0.004	5.104	-0.084	-0.084	0.000	0.000	0.000	0.000
651	A	769	HOH	0	-0.031	-0.025	25.899	0.000	0.000	0.000	0.000	0.000	0.000
652	A	770	HOH	0	-0.022	-0.010	19.243	-0.012	-0.012	0.000	0.000	0.000	0.000
653	A	771	HOH	0	0.010	0.017	19.216	-0.003	-0.003	0.000	0.000	0.000	0.000
654	A	772	HOH	0	-0.046	-0.060	22.778	0.002	0.002	0.000	0.000	0.000	0.000
655	A	773	HOH	0	-0.016	-0.019	27.475	0.002	0.002	0.000	0.000	0.000	0.000
656	A	774	HOH	0	-0.028	-0.021	41.851	0.000	0.000	0.000	0.000	0.000	0.000
657	A	775	HOH	0	-0.055	-0.041	48.813	0.000	0.000	0.000	0.000	0.000	0.000
658	A	776	HOH	0	0.018	0.005	13.145	-0.036	-0.036	0.000	0.000	0.000	0.000
659	A	778	HOH	0	0.007	0.002	12.302	0.009	0.009	0.000	0.000	0.000	0.000
660	A	779	HOH	0	-0.053	-0.033	50.142	0.000	0.000	0.000	0.000	0.000	0.000
661	A	780	HOH	0	-0.015	-0.014	17.640	-0.015	-0.015	0.000	0.000	0.000	0.000
662	A	781	HOH	0	-0.012	-0.011	46.742	0.000	0.000	0.000	0.000	0.000	0.000
663	A	782	HOH	0	-0.025	-0.024	31.626	0.001	0.001	0.000	0.000	0.000	0.000
664	A	783	HOH	0	-0.036	-0.029	18.705	-0.004	-0.004	0.000	0.000	0.000	0.000
665	A	784	HOH	0	-0.027	-0.023	48.310	0.000	0.000	0.000	0.000	0.000	0.000
666	A	785	HOH	0	-0.022	-0.015	27.842	0.001	0.001	0.000	0.000	0.000	0.000
667	A	786	HOH	0	-0.062	-0.043	8.512	0.050	0.050	0.000	0.000	0.000	0.000
668	A	787	HOH	0	-0.042	-0.032	12.796	0.003	0.003	0.000	0.000	0.000	0.000
669	A	788	HOH	0	0.014	0.013	41.084	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	789	HOH	0	-0.020	-0.019	42.350	0.001	0.001	0.000	0.000	0.000	0.000
671	A	790	HOH	0	0.034	0.027	37.132	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	791	HOH	0	0.006	-0.007	26.206	0.000	0.000	0.000	0.000	0.000	0.000
673	A	792	HOH	0	0.060	0.007	19.564	-0.003	-0.003	0.000	0.000	0.000	0.000
674	A	793	HOH	0	0.006	-0.003	42.949	0.000	0.000	0.000	0.000	0.000	0.000
675	A	794	HOH	0	-0.008	-0.008	35.256	0.001	0.001	0.000	0.000	0.000	0.000
676	A	795	HOH	0	0.035	0.024	36.509	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	797	HOH	0	-0.002	0.011	44.637	0.000	0.000	0.000	0.000	0.000	0.000
678	A	799	HOH	0	0.037	0.001	6.283	0.164	0.164	0.000	0.000	0.000	0.000
679	A	800	HOH	0	0.006	0.007	32.229	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	802	HOH	0	-0.028	-0.030	27.930	0.002	0.002	0.000	0.000	0.000	0.000
681	A	803	HOH	0	0.041	0.029	21.677	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	804	HOH	0	0.043	0.032	38.439	0.000	0.000	0.000	0.000	0.000	0.000
683	A	805	HOH	0	-0.031	-0.027	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	806	HOH	0	-0.025	-0.015	30.837	0.000	0.000	0.000	0.000	0.000	0.000
685	A	808	HOH	0	0.124	-0.027	15.366	-0.041	-0.041	0.000	0.000	0.000	0.000
686	A	809	HOH	0	-0.036	-0.027	29.502	0.001	0.001	0.000	0.000	0.000	0.000
687	A	810	HOH	0	-0.012	-0.017	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	811	HOH	0	-0.012	-0.011	9.632	0.059	0.059	0.000	0.000	0.000	0.000
689	A	812	HOH	0	-0.003	-0.007	28.645	0.001	0.001	0.000	0.000	0.000	0.000
690	A	813	HOH	0	-0.009	-0.011	42.927	0.000	0.000	0.000	0.000	0.000	0.000
691	A	814	HOH	0	0.007	0.002	36.194	0.000	0.000	0.000	0.000	0.000	0.000
692	A	815	HOH	0	-0.048	-0.038	45.787	0.000	0.000	0.000	0.000	0.000	0.000
693	A	816	HOH	0	0.021	0.021	32.540	-0.003	-0.003	0.000	0.000	0.000	0.000
694	A	817	HOH	0	-0.033	-0.032	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	819	HOH	0	-0.050	-0.034	27.399	0.000	0.000	0.000	0.000	0.000	0.000
696	A	820	HOH	0	-0.015	-0.019	23.533	0.000	0.000	0.000	0.000	0.000	0.000
697	A	821	HOH	0	-0.050	-0.037	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	822	HOH	0	-0.049	-0.034	38.733	0.000	0.000	0.000	0.000	0.000	0.000
699	A	824	HOH	0	-0.015	-0.017	44.160	0.000	0.000	0.000	0.000	0.000	0.000
700	A	826	HOH	0	-0.035	-0.057	42.574	0.000	0.000	0.000	0.000	0.000	0.000
701	A	827	HOH	0	-0.007	-0.006	43.460	0.001	0.001	0.000	0.000	0.000	0.000
702	A	828	HOH	0	-0.069	-0.060	30.812	0.002	0.002	0.000	0.000	0.000	0.000
703	A	829	HOH	0	-0.011	-0.013	41.223	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	830	HOH	0	-0.051	-0.039	5.876	0.068	0.068	0.000	0.000	0.000	0.000
705	A	831	HOH	0	0.031	0.021	30.957	-0.003	-0.003	0.000	0.000	0.000	0.000
706	A	834	HOH	0	-0.045	-0.037	27.845	0.004	0.004	0.000	0.000	0.000	0.000
707	A	835	HOH	0	0.030	0.021	41.301	0.000	0.000	0.000	0.000	0.000	0.000
708	A	838	HOH	0	-0.010	-0.020	30.983	0.002	0.002	0.000	0.000	0.000	0.000
709	A	839	HOH	0	-0.007	-0.010	39.813	0.000	0.000	0.000	0.000	0.000	0.000
710	A	840	HOH	0	-0.032	-0.022	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	841	HOH	0	0.046	0.035	11.579	-0.019	-0.019	0.000	0.000	0.000	0.000
712	A	842	HOH	0	-0.033	-0.019	18.947	0.008	0.008	0.000	0.000	0.000	0.000
713	A	845	HOH	0	-0.042	-0.025	21.665	0.004	0.004	0.000	0.000	0.000	0.000
714	A	846	HOH	0	-0.063	-0.038	51.385	0.000	0.000	0.000	0.000	0.000	0.000
715	A	847	HOH	0	0.027	0.021	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	848	HOH	0	-0.005	-0.013	41.110	0.001	0.001	0.000	0.000	0.000	0.000
717	A	849	HOH	0	0.038	0.021	46.937	0.000	0.000	0.000	0.000	0.000	0.000
718	A	851	HOH	0	0.019	0.008	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	853	HOH	0	-0.010	0.006	8.104	0.107	0.107	0.000	0.000	0.000	0.000
720	A	854	HOH	0	-0.003	0.001	39.299	0.000	0.000	0.000	0.000	0.000	0.000
721	A	855	HOH	0	0.018	0.005	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	856	HOH	0	0.003	0.013	24.211	0.005	0.005	0.000	0.000	0.000	0.000
723	A	859	HOH	0	0.054	0.030	48.195	0.000	0.000	0.000	0.000	0.000	0.000
724	A	861	HOH	0	-0.034	-0.027	13.630	-0.016	-0.016	0.000	0.000	0.000	0.000
725	A	862	HOH	0	-0.028	-0.025	37.664	0.000	0.000	0.000	0.000	0.000	0.000
726	A	863	HOH	0	-0.029	-0.035	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	864	HOH	0	-0.043	-0.020	39.606	0.001	0.001	0.000	0.000	0.000	0.000
728	A	865	HOH	0	-0.003	0.003	32.023	0.000	0.000	0.000	0.000	0.000	0.000
729	A	867	HOH	0	-0.033	-0.025	41.242	0.000	0.000	0.000	0.000	0.000	0.000
730	A	868	HOH	0	-0.035	-0.021	35.522	0.001	0.001	0.000	0.000	0.000	0.000
731	A	869	HOH	0	0.031	0.023	32.266	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	870	HOH	0	-0.046	-0.038	21.670	-0.002	-0.002	0.000	0.000	0.000	0.000
733	A	871	HOH	0	-0.035	-0.016	37.699	0.001	0.001	0.000	0.000	0.000	0.000
734	A	872	HOH	0	0.003	-0.005	28.961	0.001	0.001	0.000	0.000	0.000	0.000
735	A	873	HOH	0	-0.048	-0.038	18.919	0.002	0.002	0.000	0.000	0.000	0.000
736	A	874	HOH	0	-0.002	-0.006	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	875	HOH	0	-0.022	-0.030	40.589	0.000	0.000	0.000	0.000	0.000	0.000
738	A	878	HOH	0	0.014	0.016	41.450	0.000	0.000	0.000	0.000	0.000	0.000
739	A	880	HOH	0	-0.039	-0.029	37.286	0.001	0.001	0.000	0.000	0.000	0.000
740	A	882	HOH	0	-0.053	-0.037	31.338	0.003	0.003	0.000	0.000	0.000	0.000
741	A	883	HOH	0	-0.053	-0.037	30.039	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	884	HOH	0	-0.048	-0.040	16.318	0.012	0.012	0.000	0.000	0.000	0.000
743	A	885	HOH	0	-0.043	-0.030	26.024	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	886	HOH	0	-0.005	0.001	45.436	0.000	0.000	0.000	0.000	0.000	0.000
745	A	888	HOH	0	-0.033	-0.024	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
746	A	889	HOH	0	0.005	-0.006	37.973	-0.002	-0.002	0.000	0.000	0.000	0.000
747	A	890	HOH	0	-0.065	-0.047	43.590	0.001	0.001	0.000	0.000	0.000	0.000
748	A	891	HOH	0	-0.044	-0.044	37.149	0.001	0.001	0.000	0.000	0.000	0.000
749	A	893	HOH	0	0.000	0.006	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	895	HOH	0	-0.028	-0.020	36.846	0.000	0.000	0.000	0.000	0.000	0.000
751	A	897	HOH	0	0.054	0.041	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	898	HOH	0	-0.034	-0.029	46.321	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	904	HOH	0	-0.013	-0.024	48.559	0.000	0.000	0.000	0.000	0.000	0.000
754	A	905	HOH	0	-0.020	-0.014	37.063	0.000	0.000	0.000	0.000	0.000	0.000
755	A	906	HOH	0	0.000	-0.007	28.233	-0.002	-0.002	0.000	0.000	0.000	0.000
756	A	907	HOH	0	-0.041	-0.028	17.321	0.002	0.002	0.000	0.000	0.000	0.000
757	A	908	HOH	0	0.037	0.025	42.700	0.000	0.000	0.000	0.000	0.000	0.000
758	A	909	HOH	0	0.026	0.016	42.454	0.001	0.001	0.000	0.000	0.000	0.000
759	A	911	HOH	0	0.026	0.015	40.573	0.001	0.001	0.000	0.000	0.000	0.000
760	A	912	HOH	0	-0.050	-0.062	48.531	0.000	0.000	0.000	0.000	0.000	0.000
761	A	913	HOH	0	-0.012	-0.013	35.581	0.000	0.000	0.000	0.000	0.000	0.000
762	A	914	HOH	0	-0.057	-0.031	48.233	0.000	0.000	0.000	0.000	0.000	0.000
763	A	916	HOH	0	-0.013	-0.012	32.572	0.001	0.001	0.000	0.000	0.000	0.000
764	A	918	HOH	0	-0.022	-0.019	20.097	0.006	0.006	0.000	0.000	0.000	0.000
765	A	920	HOH	0	-0.025	-0.035	38.529	0.000	0.000	0.000	0.000	0.000	0.000
766	A	921	HOH	0	0.000	-0.001	10.141	-0.038	-0.038	0.000	0.000	0.000	0.000
767	A	922	HOH	0	0.033	0.007	38.080	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	923	HOH	0	0.022	0.015	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	924	HOH	0	0.013	0.004	37.003	0.001	0.001	0.000	0.000	0.000	0.000
770	A	926	HOH	0	-0.027	-0.025	33.015	0.000	0.000	0.000	0.000	0.000	0.000
771	A	929	HOH	0	-0.027	-0.012	2.662	-1.158	-1.072	1.263	-0.727	-0.622	-0.007
772	A	932	HOH	0	-0.053	-0.039	41.537	0.000	0.000	0.000	0.000	0.000	0.000
773	A	933	HOH	0	-0.038	-0.036	28.293	0.001	0.001	0.000	0.000	0.000	0.000
774	A	937	HOH	0	-0.009	-0.005	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
775	A	938	HOH	0	-0.022	-0.023	27.295	0.001	0.001	0.000	0.000	0.000	0.000
776	A	943	HOH	0	-0.017	-0.014	38.995	0.000	0.000	0.000	0.000	0.000	0.000
777	A	944	HOH	0	-0.036	-0.018	47.573	0.001	0.001	0.000	0.000	0.000	0.000
778	A	945	HOH	0	-0.037	-0.021	21.312	0.004	0.004	0.000	0.000	0.000	0.000
779	A	946	HOH	0	0.022	0.014	43.847	0.000	0.000	0.000	0.000	0.000	0.000
780	A	948	HOH	0	-0.042	-0.031	23.186	0.005	0.005	0.000	0.000	0.000	0.000
781	A	949	HOH	0	0.032	0.020	15.593	-0.013	-0.013	0.000	0.000	0.000	0.000
782	A	950	HOH	0	-0.050	-0.031	36.622	0.000	0.000	0.000	0.000	0.000	0.000
783	A	952	HOH	0	0.009	0.023	24.460	-0.006	-0.006	0.000	0.000	0.000	0.000
784	B	8	HOH	0	-0.012	-0.018	38.160	0.001	0.001	0.000	0.000	0.000	0.000
785	B	15	HOH	0	-0.048	-0.039	44.710	0.000	0.000	0.000	0.000	0.000	0.000
786	B	21	HOH	0	-0.056	-0.043	23.103	0.001	0.001	0.000	0.000	0.000	0.000
787	B	47	HOH	0	0.044	0.029	33.427	-0.001	-0.001	0.000	0.000	0.000	0.000
788	B	56	HOH	0	-0.030	-0.015	26.687	0.001	0.001	0.000	0.000	0.000	0.000
789	B	102	HOH	0	0.002	-0.001	36.974	0.001	0.001	0.000	0.000	0.000	0.000
790	B	108	HOH	0	-0.035	-0.019	40.485	0.000	0.000	0.000	0.000	0.000	0.000
791	B	130	HOH	0	-0.042	-0.023	26.200	0.000	0.000	0.000	0.000	0.000	0.000
792	B	137	HOH	0	0.011	0.014	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
793	B	359	HOH	0	0.039	0.028	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
794	B	655	HOH	0	-0.036	-0.028	33.032	0.001	0.001	0.000	0.000	0.000	0.000
795	B	789	HOH	0	-0.067	-0.055	40.615	0.000	0.000	0.000	0.000	0.000	0.000
796	B	823	HOH	0	-0.030	-0.032	41.842	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ACE)