FMO DATABASE

FMODB ID: PZNLN

Calculation Name: 1QS1-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QS1

Chain ID: A

ChEMBL ID:

UniProt ID: Q844J9

Base Structure: X-ray

Registration Date: 2018-09-06

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	665
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8630998.002254
FMO2-HF: Nuclear repulsion	8451230.210415
FMO2-HF: Total energy	-179767.791839
FMO2-MP2: Total energy	-180286.857055

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:59:ACE)

Summations of interaction energy for fragment #1(A:59: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.
0.407	1.194	-0.009	-0.302	-0.475	0

Interaction energy analysis for fragmet #1(A:59: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 : -0.006

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	61	ASP	-1	-0.840	-0.889	3.867	0.172	0.959	-0.009	-0.302	-0.475
4	A	62	LYS	1	0.946	0.971	6.562	0.261	0.261	0.000	0.000	0.000
5	A	63	VAL	0	-0.022	-0.022	9.737	0.061	0.061	0.000	0.000	0.000
6	A	64	GLU	-1	-0.960	-0.948	12.204	-0.188	-0.188	0.000	0.000	0.000
7	A	65	ASP	-1	-0.719	-0.858	15.461	-0.344	-0.344	0.000	0.000	0.000
8	A	66	PHE	0	-0.008	-0.009	17.242	0.014	0.014	0.000	0.000	0.000
9	A	67	LYS	1	0.864	0.941	16.736	0.291	0.291	0.000	0.000	0.000
10	A	68	GLU	-1	-0.926	-0.962	21.444	-0.124	-0.124	0.000	0.000	0.000
11	A	69	ASP	-1	-0.862	-0.903	24.119	-0.093	-0.093	0.000	0.000	0.000
12	A	70	LYS	1	0.875	0.919	25.579	0.087	0.087	0.000	0.000	0.000
13	A	71	GLU	-1	-0.814	-0.899	28.096	-0.085	-0.085	0.000	0.000	0.000
14	A	72	LYS	1	0.996	1.009	19.938	0.137	0.137	0.000	0.000	0.000
15	A	73	ALA	0	0.025	0.023	24.118	-0.002	-0.002	0.000	0.000	0.000
16	A	74	LYS	1	0.966	0.983	25.089	0.068	0.068	0.000	0.000	0.000
17	A	75	GLU	-1	-0.913	-0.929	26.655	-0.069	-0.069	0.000	0.000	0.000
18	A	76	TRP	0	0.070	0.025	19.360	0.006	0.006	0.000	0.000	0.000
19	A	77	GLY	0	0.019	-0.010	24.776	0.001	0.001	0.000	0.000	0.000
20	A	78	LYS	1	0.895	0.957	26.609	0.059	0.059	0.000	0.000	0.000
21	A	79	GLU	-1	-0.835	-0.901	26.043	-0.052	-0.052	0.000	0.000	0.000
22	A	80	LYS	1	0.901	0.964	21.039	0.115	0.115	0.000	0.000	0.000
23	A	81	GLU	-1	-0.773	-0.861	25.726	-0.060	-0.060	0.000	0.000	0.000
24	A	82	LYS	1	0.828	0.913	28.953	0.057	0.057	0.000	0.000	0.000
25	A	83	GLU	-1	-0.819	-0.868	23.804	-0.079	-0.079	0.000	0.000	0.000
26	A	84	TRP	0	-0.022	0.013	27.889	-0.001	-0.001	0.000	0.000	0.000
27	A	85	LYS	1	0.913	0.983	28.947	0.045	0.045	0.000	0.000	0.000
28	A	86	LEU	0	0.039	0.037	31.923	0.005	0.005	0.000	0.000	0.000
29	A	87	THR	0	0.028	0.016	34.440	0.002	0.002	0.000	0.000	0.000
30	A	88	ALA	0	0.056	0.005	37.989	-0.003	-0.003	0.000	0.000	0.000
31	A	89	THR	0	0.052	0.036	40.325	-0.001	-0.001	0.000	0.000	0.000
32	A	90	GLU	-1	-0.813	-0.891	36.162	-0.048	-0.048	0.000	0.000	0.000
33	A	91	LYS	1	0.884	0.953	34.379	0.051	0.051	0.000	0.000	0.000
34	A	92	GLY	0	0.019	0.018	37.168	-0.002	-0.002	0.000	0.000	0.000
35	A	93	LYS	1	0.930	0.971	39.105	0.040	0.040	0.000	0.000	0.000
36	A	94	MET	0	0.048	0.028	32.157	-0.002	-0.002	0.000	0.000	0.000
37	A	95	ASN	0	-0.011	-0.013	36.100	-0.007	-0.007	0.000	0.000	0.000
38	A	96	ASN	0	0.012	0.010	37.612	-0.001	-0.001	0.000	0.000	0.000
39	A	97	PHE	0	0.016	0.025	34.090	0.000	0.000	0.000	0.000	0.000
40	A	98	LEU	0	-0.023	-0.014	32.476	-0.002	-0.002	0.000	0.000	0.000
41	A	99	ASP	-1	-0.827	-0.920	36.278	-0.064	-0.064	0.000	0.000	0.000
42	A	100	ASN	0	-0.080	-0.035	39.391	0.002	0.002	0.000	0.000	0.000
43	A	101	LYS	1	0.929	0.979	41.089	0.044	0.044	0.000	0.000	0.000
44	A	102	ASN	0	-0.020	-0.036	44.031	0.000	0.000	0.000	0.000	0.000
45	A	103	ASP	-1	-0.839	-0.915	43.843	-0.047	-0.047	0.000	0.000	0.000
46	A	104	ILE	0	0.006	0.016	40.047	-0.001	-0.001	0.000	0.000	0.000
47	A	105	LYS	1	0.851	0.930	34.274	0.079	0.079	0.000	0.000	0.000
48	A	106	THR	0	-0.009	-0.014	38.725	-0.004	-0.004	0.000	0.000	0.000
49	A	107	ASN	0	0.039	0.003	41.123	-0.002	-0.002	0.000	0.000	0.000
50	A	108	TYR	0	-0.047	-0.021	34.063	-0.001	-0.001	0.000	0.000	0.000
51	A	109	LYS	1	0.867	0.937	35.703	0.074	0.074	0.000	0.000	0.000
52	A	110	GLU	-1	-0.704	-0.845	38.386	-0.042	-0.042	0.000	0.000	0.000
53	A	111	ILE	0	-0.014	0.023	40.723	0.002	0.002	0.000	0.000	0.000
54	A	112	THR	0	-0.048	-0.017	36.065	0.001	0.001	0.000	0.000	0.000
55	A	113	PHE	0	-0.018	-0.004	36.072	0.000	0.000	0.000	0.000	0.000
56	A	114	SER	0	-0.012	-0.033	41.245	0.003	0.003	0.000	0.000	0.000
57	A	115	MET	0	-0.057	-0.030	44.433	0.001	0.001	0.000	0.000	0.000
58	A	116	ALA	0	0.051	0.011	46.704	-0.001	-0.001	0.000	0.000	0.000
59	A	117	GLY	0	0.012	0.012	47.598	0.001	0.001	0.000	0.000	0.000
60	A	118	SER	0	-0.069	-0.031	47.174	0.001	0.001	0.000	0.000	0.000
61	A	119	PHE	0	0.015	0.018	45.427	-0.001	-0.001	0.000	0.000	0.000
62	A	120	GLU	-1	-0.901	-0.950	46.054	-0.030	-0.030	0.000	0.000	0.000
63	A	121	ASP	-1	-0.792	-0.884	46.963	-0.032	-0.032	0.000	0.000	0.000
64	A	122	GLU	-1	-0.789	-0.896	43.074	-0.041	-0.041	0.000	0.000	0.000
65	A	123	ILE	0	0.013	0.006	41.917	-0.002	-0.002	0.000	0.000	0.000
66	A	124	LYS	1	0.849	0.935	42.002	0.030	0.030	0.000	0.000	0.000
67	A	125	ASP	-1	-0.794	-0.880	41.044	-0.044	-0.044	0.000	0.000	0.000
68	A	126	LEU	0	0.005	-0.003	37.301	-0.002	-0.002	0.000	0.000	0.000
69	A	127	LYS	1	0.938	0.986	37.279	0.033	0.033	0.000	0.000	0.000
70	A	128	GLU	-1	-0.945	-0.975	37.606	-0.040	-0.040	0.000	0.000	0.000
71	A	129	ILE	0	-0.013	-0.020	33.866	-0.002	-0.002	0.000	0.000	0.000
72	A	130	ASP	-1	-0.824	-0.878	32.790	-0.064	-0.064	0.000	0.000	0.000
73	A	131	LYS	1	0.956	0.989	32.384	0.038	0.038	0.000	0.000	0.000
74	A	132	MET	0	-0.046	0.010	32.658	-0.001	-0.001	0.000	0.000	0.000
75	A	133	PHE	0	0.018	-0.004	27.007	-0.004	-0.004	0.000	0.000	0.000
76	A	134	ASP	-1	-0.884	-0.932	27.707	-0.063	-0.063	0.000	0.000	0.000
77	A	135	LYS	1	0.784	0.882	29.365	0.051	0.051	0.000	0.000	0.000
78	A	136	THR	0	-0.052	0.008	24.760	-0.001	-0.001	0.000	0.000	0.000
79	A	137	ASN	0	0.006	-0.013	23.385	0.000	0.000	0.000	0.000	0.000
80	A	138	LEU	0	0.006	0.022	18.647	0.003	0.003	0.000	0.000	0.000
81	A	139	SER	0	-0.001	-0.008	19.530	-0.010	-0.010	0.000	0.000	0.000
82	A	140	ASN	0	-0.112	-0.068	16.073	0.022	0.022	0.000	0.000	0.000
83	A	141	SER	0	0.055	0.029	12.216	0.030	0.030	0.000	0.000	0.000
84	A	142	ILE	0	-0.033	-0.016	14.914	0.002	0.002	0.000	0.000	0.000
85	A	143	ILE	0	0.022	0.030	13.198	-0.006	-0.006	0.000	0.000	0.000
86	A	144	THR	0	-0.087	-0.029	16.839	0.044	0.044	0.000	0.000	0.000
87	A	145	TYR	0	-0.021	-0.045	19.121	-0.019	-0.019	0.000	0.000	0.000
88	A	146	LYS	1	0.910	0.961	23.005	0.135	0.135	0.000	0.000	0.000
89	A	147	ASN	0	-0.064	-0.015	25.868	-0.020	-0.020	0.000	0.000	0.000
90	A	148	VAL	0	0.033	0.010	28.002	0.007	0.007	0.000	0.000	0.000
91	A	149	GLU	-1	-0.808	-0.856	30.309	-0.083	-0.083	0.000	0.000	0.000
92	A	150	PRO	0	-0.011	0.003	31.225	-0.003	-0.003	0.000	0.000	0.000
93	A	151	THR	0	-0.050	-0.071	32.169	-0.002	-0.002	0.000	0.000	0.000
94	A	152	THR	0	-0.031	-0.030	31.570	-0.001	-0.001	0.000	0.000	0.000
95	A	153	ILE	0	-0.015	-0.014	26.970	-0.002	-0.002	0.000	0.000	0.000
96	A	154	GLY	0	0.015	0.002	29.795	-0.003	-0.003	0.000	0.000	0.000
97	A	155	PHE	0	-0.017	0.011	30.456	0.001	0.001	0.000	0.000	0.000
98	A	156	ASN	0	0.009	-0.010	32.394	0.001	0.001	0.000	0.000	0.000
99	A	157	LYS	1	0.837	0.932	34.229	0.080	0.080	0.000	0.000	0.000
100	A	158	SER	0	-0.029	-0.004	35.940	-0.004	-0.004	0.000	0.000	0.000
101	A	159	LEU	0	0.039	-0.005	30.619	-0.002	-0.002	0.000	0.000	0.000
102	A	160	THR	0	-0.081	-0.067	34.095	-0.002	-0.002	0.000	0.000	0.000
103	A	161	GLU	-1	-0.855	-0.914	36.182	-0.059	-0.059	0.000	0.000	0.000
104	A	162	GLY	0	0.018	0.021	38.954	0.001	0.001	0.000	0.000	0.000
105	A	163	ASN	0	-0.019	-0.034	36.308	-0.005	-0.005	0.000	0.000	0.000
106	A	164	THR	0	-0.002	-0.004	34.545	-0.004	-0.004	0.000	0.000	0.000
107	A	165	ILE	0	-0.030	-0.029	30.211	0.000	0.000	0.000	0.000	0.000
108	A	166	ASN	0	0.088	0.063	33.369	-0.001	-0.001	0.000	0.000	0.000
109	A	167	SER	0	0.004	-0.029	32.674	-0.007	-0.007	0.000	0.000	0.000
110	A	168	ASP	-1	-0.831	-0.898	32.150	-0.069	-0.069	0.000	0.000	0.000
111	A	169	ALA	0	-0.022	0.000	32.812	-0.003	-0.003	0.000	0.000	0.000
112	A	170	MET	0	-0.034	-0.013	25.737	-0.005	-0.005	0.000	0.000	0.000
113	A	171	ALA	0	0.008	0.024	27.949	-0.008	-0.008	0.000	0.000	0.000
114	A	172	GLN	0	0.080	0.040	28.833	-0.005	-0.005	0.000	0.000	0.000
115	A	173	PHE	0	0.017	0.006	24.619	-0.004	-0.004	0.000	0.000	0.000
116	A	174	LYS	1	0.929	0.954	23.202	0.139	0.139	0.000	0.000	0.000
117	A	175	GLU	-1	-0.910	-0.935	24.665	-0.091	-0.091	0.000	0.000	0.000
118	A	176	GLN	0	-0.016	0.013	26.878	0.003	0.003	0.000	0.000	0.000
119	A	177	PHE	0	0.004	-0.001	23.808	0.000	0.000	0.000	0.000	0.000
120	A	178	LEU	0	-0.055	-0.018	18.444	-0.015	-0.015	0.000	0.000	0.000
121	A	179	ASP	-1	-0.813	-0.884	17.095	-0.217	-0.217	0.000	0.000	0.000
122	A	180	ARG	1	0.871	0.944	19.177	0.125	0.125	0.000	0.000	0.000
123	A	181	ASP	-1	-0.765	-0.867	19.939	-0.211	-0.211	0.000	0.000	0.000
124	A	182	ILE	0	0.012	0.019	22.203	0.019	0.019	0.000	0.000	0.000
125	A	183	LYS	1	0.815	0.917	24.509	0.096	0.096	0.000	0.000	0.000
126	A	184	PHE	0	0.009	-0.009	24.039	0.006	0.006	0.000	0.000	0.000
127	A	185	ASP	-1	-0.789	-0.906	28.870	-0.079	-0.079	0.000	0.000	0.000
128	A	186	SER	0	0.029	0.020	31.053	0.006	0.006	0.000	0.000	0.000
129	A	187	TYR	0	0.001	0.014	29.031	-0.007	-0.007	0.000	0.000	0.000
130	A	188	LEU	0	0.005	0.022	23.316	0.002	0.002	0.000	0.000	0.000
131	A	189	ASP	-1	-0.791	-0.890	26.318	-0.112	-0.112	0.000	0.000	0.000
132	A	190	THR	0	-0.007	-0.011	22.597	0.006	0.006	0.000	0.000	0.000
133	A	191	HIS	0	0.014	-0.008	25.351	0.008	0.008	0.000	0.000	0.000
134	A	192	LEU	0	0.004	-0.016	22.582	-0.019	-0.019	0.000	0.000	0.000
135	A	193	THR	0	0.000	0.010	22.634	-0.009	-0.009	0.000	0.000	0.000
136	A	194	ALA	0	0.014	0.009	23.562	0.004	0.004	0.000	0.000	0.000
137	A	195	GLN	0	-0.054	-0.017	24.941	0.021	0.021	0.000	0.000	0.000
138	A	196	GLN	0	0.005	0.002	28.421	0.001	0.001	0.000	0.000	0.000
139	A	197	VAL	0	0.007	-0.010	29.632	-0.001	-0.001	0.000	0.000	0.000
140	A	198	SER	0	-0.029	-0.003	32.084	0.008	0.008	0.000	0.000	0.000
141	A	199	SER	0	0.010	-0.012	34.883	-0.003	-0.003	0.000	0.000	0.000
142	A	200	LYS	1	0.984	0.985	36.370	0.072	0.072	0.000	0.000	0.000
143	A	201	GLU	-1	-0.859	-0.890	31.846	-0.097	-0.097	0.000	0.000	0.000
144	A	202	ARG	1	0.864	0.911	31.104	0.086	0.086	0.000	0.000	0.000
145	A	203	VAL	0	0.031	0.034	26.210	-0.005	-0.005	0.000	0.000	0.000
146	A	204	ILE	0	-0.038	-0.021	23.115	0.001	0.001	0.000	0.000	0.000
147	A	205	LEU	0	0.001	0.005	22.396	-0.015	-0.015	0.000	0.000	0.000
148	A	206	LYS	1	0.890	0.942	16.323	0.344	0.344	0.000	0.000	0.000
149	A	207	VAL	0	0.041	0.011	17.772	-0.036	-0.036	0.000	0.000	0.000
150	A	208	THR	0	0.009	-0.002	11.798	-0.002	-0.002	0.000	0.000	0.000
151	A	209	VAL	0	-0.014	-0.013	15.204	0.015	0.015	0.000	0.000	0.000
152	A	210	PRO	0	0.027	0.011	12.610	-0.003	-0.003	0.000	0.000	0.000
153	A	211	SER	0	0.021	0.000	14.231	0.041	0.041	0.000	0.000	0.000
154	A	212	GLY	0	0.072	0.041	14.285	0.028	0.028	0.000	0.000	0.000
155	A	213	LYS	1	0.918	0.964	15.250	0.122	0.122	0.000	0.000	0.000
156	A	214	GLY	0	-0.029	-0.004	14.829	0.018	0.018	0.000	0.000	0.000
157	A	215	SER	0	-0.054	-0.038	14.821	0.017	0.017	0.000	0.000	0.000
158	A	216	THR	0	0.027	-0.010	16.609	0.006	0.006	0.000	0.000	0.000
159	A	217	THR	0	-0.063	-0.018	17.838	0.005	0.005	0.000	0.000	0.000
160	A	218	PRO	0	0.002	0.025	18.629	-0.022	-0.022	0.000	0.000	0.000
161	A	219	THR	0	-0.012	-0.040	17.119	0.010	0.010	0.000	0.000	0.000
162	A	220	LYS	1	0.884	0.953	19.954	0.081	0.081	0.000	0.000	0.000
163	A	221	ALA	0	0.032	0.004	21.562	-0.003	-0.003	0.000	0.000	0.000
164	A	222	GLY	0	0.038	0.016	23.648	0.005	0.005	0.000	0.000	0.000
165	A	223	VAL	0	-0.021	0.007	24.249	-0.003	-0.003	0.000	0.000	0.000
166	A	224	ILE	0	0.020	0.008	26.760	0.010	0.010	0.000	0.000	0.000
167	A	225	LEU	0	-0.066	-0.013	30.442	-0.005	-0.005	0.000	0.000	0.000
168	A	226	ASN	0	0.004	-0.017	32.961	0.002	0.002	0.000	0.000	0.000
169	A	227	ASN	0	0.049	0.030	34.273	0.000	0.000	0.000	0.000	0.000
170	A	228	SER	0	-0.016	-0.007	36.315	0.000	0.000	0.000	0.000	0.000
171	A	229	GLU	-1	-0.794	-0.878	29.686	-0.108	-0.108	0.000	0.000	0.000
172	A	230	TYR	0	-0.021	0.017	28.139	0.004	0.004	0.000	0.000	0.000
173	A	231	LYS	1	0.873	0.926	27.163	0.085	0.085	0.000	0.000	0.000
174	A	232	MET	0	-0.005	0.008	20.651	0.009	0.009	0.000	0.000	0.000
175	A	233	LEU	0	0.001	0.002	25.202	0.000	0.000	0.000	0.000	0.000
176	A	234	ILE	0	-0.008	-0.011	21.664	-0.003	-0.003	0.000	0.000	0.000
177	A	235	ASP	-1	-0.714	-0.853	24.966	-0.085	-0.085	0.000	0.000	0.000
178	A	236	ASN	0	0.047	0.012	25.771	-0.015	-0.015	0.000	0.000	0.000
179	A	237	GLY	0	-0.046	0.000	25.886	-0.001	-0.001	0.000	0.000	0.000
180	A	238	TYR	0	-0.029	-0.038	19.693	-0.004	-0.004	0.000	0.000	0.000
181	A	239	MET	0	-0.002	0.034	21.705	0.012	0.012	0.000	0.000	0.000
182	A	240	VAL	0	-0.006	0.001	19.164	-0.021	-0.021	0.000	0.000	0.000
183	A	241	HIS	0	-0.014	0.007	15.081	0.005	0.005	0.000	0.000	0.000
184	A	242	VAL	0	-0.043	-0.029	17.191	-0.042	-0.042	0.000	0.000	0.000
185	A	243	ASP	-1	-0.704	-0.825	13.359	-0.513	-0.513	0.000	0.000	0.000
186	A	244	LYS	1	0.846	0.915	15.394	0.334	0.334	0.000	0.000	0.000
187	A	245	VAL	0	0.006	0.003	17.308	0.010	0.010	0.000	0.000	0.000
188	A	246	SER	0	-0.088	-0.051	20.461	0.011	0.011	0.000	0.000	0.000
189	A	247	LYS	1	0.916	0.962	22.403	0.102	0.102	0.000	0.000	0.000
190	A	248	VAL	0	-0.052	-0.015	22.756	-0.004	-0.004	0.000	0.000	0.000
191	A	249	VAL	0	0.015	0.001	25.824	0.009	0.009	0.000	0.000	0.000
192	A	250	LYS	1	0.953	0.977	23.691	0.158	0.158	0.000	0.000	0.000
193	A	251	LYS	1	0.957	0.976	29.920	0.093	0.093	0.000	0.000	0.000
194	A	252	GLY	0	0.041	0.020	32.619	0.005	0.005	0.000	0.000	0.000
195	A	253	VAL	0	-0.025	-0.003	33.044	0.003	0.003	0.000	0.000	0.000
196	A	254	GLU	-1	-0.876	-0.933	30.460	-0.099	-0.099	0.000	0.000	0.000
197	A	255	CYS	0	-0.030	-0.002	27.797	0.007	0.007	0.000	0.000	0.000
198	A	256	LEU	0	0.015	0.018	26.038	-0.005	-0.005	0.000	0.000	0.000
199	A	257	GLN	0	-0.029	-0.009	19.137	0.017	0.017	0.000	0.000	0.000
200	A	258	ILE	0	0.044	0.019	20.206	-0.007	-0.007	0.000	0.000	0.000
201	A	259	GLU	-1	-0.891	-0.907	15.274	-0.399	-0.399	0.000	0.000	0.000
202	A	260	GLY	0	0.080	0.031	16.218	0.003	0.003	0.000	0.000	0.000
203	A	261	THR	0	-0.024	0.000	12.383	-0.060	-0.060	0.000	0.000	0.000
204	A	262	LEU	0	-0.043	-0.005	15.342	0.039	0.039	0.000	0.000	0.000
205	A	263	LYS	1	0.874	0.933	16.119	0.144	0.144	0.000	0.000	0.000
206	A	264	LYS	1	0.841	0.893	18.333	0.121	0.121	0.000	0.000	0.000
207	A	265	SER	0	-0.031	-0.042	20.701	0.007	0.007	0.000	0.000	0.000
208	A	266	LEU	0	-0.052	0.001	24.141	-0.001	-0.001	0.000	0.000	0.000
209	A	267	ASP	-1	-0.724	-0.857	27.183	-0.075	-0.075	0.000	0.000	0.000
210	A	268	PHE	0	0.014	-0.002	30.110	-0.001	-0.001	0.000	0.000	0.000
211	A	269	LYS	1	0.830	0.955	31.542	0.085	0.085	0.000	0.000	0.000
212	A	270	ASN	0	0.003	0.016	35.239	0.000	0.000	0.000	0.000	0.000
213	A	271	ASP	-1	-0.697	-0.866	37.146	-0.037	-0.037	0.000	0.000	0.000
214	A	272	ILE	0	-0.010	0.006	37.720	0.004	0.004	0.000	0.000	0.000
215	A	273	ASN	0	-0.095	-0.083	36.230	0.005	0.005	0.000	0.000	0.000
216	A	274	ALA	0	-0.037	0.005	39.033	0.002	0.002	0.000	0.000	0.000
217	A	275	GLU	-1	-0.893	-0.946	34.382	-0.036	-0.036	0.000	0.000	0.000
218	A	276	ALA	0	-0.010	-0.008	34.931	0.001	0.001	0.000	0.000	0.000
219	A	277	HIS	0	0.069	0.065	35.830	-0.001	-0.001	0.000	0.000	0.000
220	A	278	SER	0	0.001	-0.010	36.292	0.003	0.003	0.000	0.000	0.000
221	A	279	TRP	0	-0.028	0.000	28.393	0.003	0.003	0.000	0.000	0.000
222	A	280	GLY	0	0.036	-0.001	33.420	0.002	0.002	0.000	0.000	0.000
223	A	281	MET	0	-0.014	0.000	35.398	0.002	0.002	0.000	0.000	0.000
224	A	282	LYS	1	0.962	0.987	30.004	0.023	0.023	0.000	0.000	0.000
225	A	283	ASN	0	-0.062	-0.048	29.430	0.003	0.003	0.000	0.000	0.000
226	A	284	TYR	0	0.010	0.002	31.943	0.000	0.000	0.000	0.000	0.000
227	A	285	GLU	-1	-0.891	-0.936	35.760	-0.012	-0.012	0.000	0.000	0.000
228	A	286	GLU	-1	-0.985	-0.995	34.582	0.000	0.000	0.000	0.000	0.000
229	A	287	TRP	0	0.000	-0.002	35.834	0.001	0.001	0.000	0.000	0.000
230	A	288	ALA	0	0.033	0.007	37.717	0.001	0.001	0.000	0.000	0.000
231	A	289	LYS	1	0.961	0.991	40.923	0.002	0.002	0.000	0.000	0.000
232	A	290	ASP	-1	-0.914	-0.952	38.846	0.001	0.001	0.000	0.000	0.000
233	A	291	LEU	0	-0.125	-0.034	40.648	0.001	0.001	0.000	0.000	0.000
234	A	292	THR	0	-0.011	-0.020	43.034	0.000	0.000	0.000	0.000	0.000
235	A	293	ASP	-1	-0.860	-0.941	45.685	-0.005	-0.005	0.000	0.000	0.000
236	A	294	SER	0	0.027	0.019	48.187	-0.001	-0.001	0.000	0.000	0.000
237	A	295	GLN	0	0.027	0.012	41.425	-0.001	-0.001	0.000	0.000	0.000
238	A	296	ARG	1	0.867	0.968	45.701	0.009	0.009	0.000	0.000	0.000
239	A	297	GLU	-1	-0.863	-0.930	47.008	-0.006	-0.006	0.000	0.000	0.000
240	A	298	ALA	0	-0.043	-0.018	46.819	-0.001	-0.001	0.000	0.000	0.000
241	A	299	LEU	0	-0.009	-0.018	42.125	-0.001	-0.001	0.000	0.000	0.000
242	A	300	ASP	-1	-0.884	-0.935	46.333	-0.012	-0.012	0.000	0.000	0.000
243	A	301	GLY	0	0.036	0.018	49.276	-0.001	-0.001	0.000	0.000	0.000
244	A	302	TYR	0	0.007	-0.030	44.326	-0.001	-0.001	0.000	0.000	0.000
245	A	303	ALA	0	0.013	0.002	46.727	-0.001	-0.001	0.000	0.000	0.000
246	A	304	ARG	1	0.909	0.977	48.416	0.011	0.011	0.000	0.000	0.000
247	A	305	GLN	0	-0.061	-0.073	52.148	0.000	0.000	0.000	0.000	0.000
248	A	306	ASP	-1	-0.715	-0.779	50.870	-0.013	-0.013	0.000	0.000	0.000
249	A	307	TYR	0	-0.005	-0.003	47.426	0.000	0.000	0.000	0.000	0.000
250	A	308	LYS	1	0.851	0.938	49.093	0.017	0.017	0.000	0.000	0.000
251	A	309	GLU	-1	-0.934	-0.972	51.536	-0.013	-0.013	0.000	0.000	0.000
252	A	310	ILE	0	0.044	0.024	46.975	0.000	0.000	0.000	0.000	0.000
253	A	311	ASN	0	0.013	-0.003	45.247	0.000	0.000	0.000	0.000	0.000
254	A	312	ASN	0	-0.051	-0.014	47.678	-0.002	-0.002	0.000	0.000	0.000
255	A	313	TYR	0	-0.058	-0.069	49.477	0.000	0.000	0.000	0.000	0.000
256	A	314	LEU	0	-0.005	0.012	43.993	0.000	0.000	0.000	0.000	0.000
257	A	315	ARG	1	0.731	0.847	43.005	0.027	0.027	0.000	0.000	0.000
258	A	316	ASN	0	-0.110	-0.051	46.964	-0.001	-0.001	0.000	0.000	0.000
259	A	317	GLN	0	-0.054	-0.017	49.824	0.002	0.002	0.000	0.000	0.000
260	A	318	GLY	0	0.076	0.039	48.008	0.001	0.001	0.000	0.000	0.000
261	A	319	GLY	0	-0.068	-0.025	48.055	0.000	0.000	0.000	0.000	0.000
262	A	320	SER	0	-0.009	-0.002	48.898	0.001	0.001	0.000	0.000	0.000
263	A	321	GLY	0	0.057	0.027	52.598	0.001	0.001	0.000	0.000	0.000
264	A	322	ASN	0	0.054	0.008	53.904	0.000	0.000	0.000	0.000	0.000
265	A	323	GLU	-1	-0.820	-0.894	53.247	-0.006	-0.006	0.000	0.000	0.000
266	A	324	LYS	1	0.882	0.952	53.167	0.006	0.006	0.000	0.000	0.000
267	A	325	LEU	0	0.037	0.020	51.172	0.000	0.000	0.000	0.000	0.000
268	A	326	ASP	-1	-0.822	-0.875	48.987	-0.010	-0.010	0.000	0.000	0.000
269	A	327	ALA	0	-0.006	0.000	48.216	0.000	0.000	0.000	0.000	0.000
270	A	328	GLN	0	-0.026	-0.026	48.379	0.000	0.000	0.000	0.000	0.000
271	A	329	ILE	0	0.026	-0.008	44.509	-0.001	-0.001	0.000	0.000	0.000
272	A	330	LYS	1	0.880	0.965	44.173	0.002	0.002	0.000	0.000	0.000
273	A	331	ASN	0	-0.002	-0.005	43.307	0.001	0.001	0.000	0.000	0.000
274	A	332	ILE	0	-0.009	0.004	41.975	0.000	0.000	0.000	0.000	0.000
275	A	333	SER	0	0.005	-0.014	39.717	-0.001	-0.001	0.000	0.000	0.000
276	A	334	ASP	-1	-0.902	-0.946	38.566	-0.006	-0.006	0.000	0.000	0.000
277	A	335	ALA	0	-0.005	-0.009	38.481	0.001	0.001	0.000	0.000	0.000
278	A	336	LEU	0	-0.035	-0.014	36.826	-0.001	-0.001	0.000	0.000	0.000
279	A	337	GLY	0	0.049	0.051	34.194	-0.003	-0.003	0.000	0.000	0.000
280	A	338	LYS	1	0.787	0.916	33.595	0.005	0.005	0.000	0.000	0.000
281	A	339	LYS	1	0.888	0.964	29.767	0.022	0.022	0.000	0.000	0.000
282	A	340	PRO	0	0.035	0.032	27.681	-0.004	-0.004	0.000	0.000	0.000
283	A	341	ILE	0	0.007	0.018	27.288	0.001	0.001	0.000	0.000	0.000
284	A	342	PRO	0	-0.027	-0.008	26.234	-0.002	-0.002	0.000	0.000	0.000
285	A	343	GLU	-1	-0.820	-0.919	23.428	-0.064	-0.064	0.000	0.000	0.000
286	A	344	ASN	0	-0.004	0.015	19.911	0.013	0.013	0.000	0.000	0.000
287	A	345	ILE	0	0.043	0.024	24.190	-0.001	-0.001	0.000	0.000	0.000
288	A	346	THR	0	0.038	0.031	27.584	-0.006	-0.006	0.000	0.000	0.000
289	A	347	VAL	0	-0.032	0.001	29.899	0.005	0.005	0.000	0.000	0.000
290	A	348	TYR	0	-0.054	-0.065	32.793	-0.004	-0.004	0.000	0.000	0.000
291	A	349	ARG	1	0.929	0.951	36.639	0.041	0.041	0.000	0.000	0.000
292	A	350	TRP	0	-0.003	0.013	39.644	-0.001	-0.001	0.000	0.000	0.000
293	A	351	CYS	0	-0.015	0.017	40.985	0.003	0.003	0.000	0.000	0.000
294	A	352	GLY	0	0.026	0.024	43.932	0.000	0.000	0.000	0.000	0.000
295	A	353	MET	0	0.010	-0.002	46.100	-0.002	-0.002	0.000	0.000	0.000
296	A	354	PRO	0	0.035	0.025	47.067	-0.001	-0.001	0.000	0.000	0.000
297	A	355	GLU	-1	-0.803	-0.850	41.828	-0.037	-0.037	0.000	0.000	0.000
298	A	356	PHE	0	-0.019	-0.048	38.763	-0.001	-0.001	0.000	0.000	0.000
299	A	357	GLY	0	0.035	0.028	43.936	-0.001	-0.001	0.000	0.000	0.000
300	A	358	TYR	0	-0.007	0.025	43.630	0.000	0.000	0.000	0.000	0.000
301	A	359	GLN	0	0.001	-0.022	49.116	0.002	0.002	0.000	0.000	0.000
302	A	360	ILE	0	-0.002	0.000	51.852	-0.001	-0.001	0.000	0.000	0.000
303	A	361	SER	0	-0.015	-0.009	53.870	0.000	0.000	0.000	0.000	0.000
304	A	362	ASP	-1	-0.856	-0.891	51.320	-0.029	-0.029	0.000	0.000	0.000
305	A	363	PRO	0	0.006	0.015	51.659	-0.001	-0.001	0.000	0.000	0.000
306	A	364	LEU	0	0.001	0.001	44.359	0.000	0.000	0.000	0.000	0.000
307	A	365	PRO	0	0.047	0.041	44.743	0.000	0.000	0.000	0.000	0.000
308	A	366	SER	0	0.034	0.027	45.476	-0.003	-0.003	0.000	0.000	0.000
309	A	367	LEU	0	0.035	0.002	38.424	0.000	0.000	0.000	0.000	0.000
310	A	368	LYS	1	0.918	0.973	40.575	0.046	0.046	0.000	0.000	0.000
311	A	369	ASP	-1	-0.721	-0.857	41.274	-0.043	-0.043	0.000	0.000	0.000
312	A	370	PHE	0	-0.014	-0.002	38.542	0.001	0.001	0.000	0.000	0.000
313	A	371	GLU	-1	-0.746	-0.861	35.599	-0.074	-0.074	0.000	0.000	0.000
314	A	372	GLU	-1	-0.926	-0.969	37.726	-0.050	-0.050	0.000	0.000	0.000
315	A	373	GLN	0	0.001	0.032	39.845	0.001	0.001	0.000	0.000	0.000
316	A	374	PHE	0	-0.031	-0.032	37.323	0.001	0.001	0.000	0.000	0.000
317	A	375	LEU	0	-0.081	-0.019	31.843	-0.002	-0.002	0.000	0.000	0.000
318	A	376	ASN	0	0.040	0.024	29.339	-0.003	-0.003	0.000	0.000	0.000
319	A	377	THR	0	0.005	0.017	31.950	0.003	0.003	0.000	0.000	0.000
320	A	378	ILE	0	0.001	-0.022	30.590	-0.004	-0.004	0.000	0.000	0.000
321	A	379	LYS	1	0.839	0.946	33.976	0.045	0.045	0.000	0.000	0.000
322	A	380	GLU	-1	-0.895	-0.973	35.689	-0.037	-0.037	0.000	0.000	0.000
323	A	381	ASP	-1	-0.822	-0.903	37.781	-0.028	-0.028	0.000	0.000	0.000
324	A	382	LYS	1	0.979	1.002	39.693	0.024	0.024	0.000	0.000	0.000
325	A	383	GLY	0	0.009	0.022	42.050	0.002	0.002	0.000	0.000	0.000
326	A	384	TYR	0	0.042	0.010	40.447	-0.001	-0.001	0.000	0.000	0.000
327	A	385	MET	0	-0.038	0.000	37.622	-0.001	-0.001	0.000	0.000	0.000
328	A	386	SER	0	-0.077	-0.054	38.767	-0.001	-0.001	0.000	0.000	0.000
329	A	387	THR	0	-0.055	-0.029	35.937	-0.003	-0.003	0.000	0.000	0.000
330	A	388	SER	0	0.058	0.033	38.054	0.002	0.002	0.000	0.000	0.000
331	A	389	LEU	0	0.020	0.008	32.913	-0.004	-0.004	0.000	0.000	0.000
332	A	390	SER	0	-0.008	-0.024	35.323	-0.004	-0.004	0.000	0.000	0.000
333	A	391	SER	0	0.018	-0.002	36.934	0.000	0.000	0.000	0.000	0.000
334	A	392	GLU	-1	-0.809	-0.850	38.825	-0.034	-0.034	0.000	0.000	0.000
335	A	393	ARG	1	0.792	0.945	42.182	0.037	0.037	0.000	0.000	0.000
336	A	394	LEU	0	0.071	0.032	45.050	0.001	0.001	0.000	0.000	0.000
337	A	395	ALA	0	0.028	-0.008	47.858	0.000	0.000	0.000	0.000	0.000
338	A	396	ALA	0	0.005	0.012	49.786	0.000	0.000	0.000	0.000	0.000
339	A	397	PHE	0	0.060	0.024	44.338	0.001	0.001	0.000	0.000	0.000
340	A	398	GLY	0	-0.024	-0.012	47.588	-0.002	-0.002	0.000	0.000	0.000
341	A	399	SER	0	0.015	0.011	48.667	-0.001	-0.001	0.000	0.000	0.000
342	A	400	ARG	1	0.826	0.906	45.618	0.032	0.032	0.000	0.000	0.000
343	A	401	LYS	1	0.909	0.935	46.108	0.032	0.032	0.000	0.000	0.000
344	A	402	ILE	0	0.009	0.022	40.602	-0.002	-0.002	0.000	0.000	0.000
345	A	403	ILE	0	-0.008	0.011	38.121	0.002	0.002	0.000	0.000	0.000
346	A	404	LEU	0	-0.014	0.005	34.803	-0.003	-0.003	0.000	0.000	0.000
347	A	405	ARG	1	0.753	0.837	31.508	0.085	0.085	0.000	0.000	0.000
348	A	406	LEU	0	-0.007	-0.009	31.102	-0.005	-0.005	0.000	0.000	0.000
349	A	407	GLN	0	0.052	0.037	26.095	-0.002	-0.002	0.000	0.000	0.000
350	A	408	VAL	0	0.014	0.008	28.164	0.002	0.002	0.000	0.000	0.000
351	A	409	PRO	0	0.011	0.007	23.203	-0.003	-0.003	0.000	0.000	0.000
352	A	410	LYS	1	0.968	1.002	18.638	0.065	0.065	0.000	0.000	0.000
353	A	411	GLY	0	-0.020	-0.022	23.738	-0.002	-0.002	0.000	0.000	0.000
354	A	412	SER	0	-0.030	-0.026	25.718	0.004	0.004	0.000	0.000	0.000
355	A	413	THR	0	0.006	-0.004	28.631	0.004	0.004	0.000	0.000	0.000
356	A	414	GLY	0	0.020	0.001	32.099	-0.002	-0.002	0.000	0.000	0.000
357	A	415	ALA	0	-0.015	0.002	33.843	0.002	0.002	0.000	0.000	0.000
358	A	416	TYR	0	-0.009	-0.015	35.343	-0.003	-0.003	0.000	0.000	0.000
359	A	417	LEU	0	0.036	0.012	36.893	0.002	0.002	0.000	0.000	0.000
360	A	418	SER	0	0.005	-0.014	40.356	0.001	0.001	0.000	0.000	0.000
361	A	419	ALA	0	-0.014	-0.010	39.167	0.001	0.001	0.000	0.000	0.000
362	A	420	ILE	0	-0.076	-0.028	41.277	0.002	0.002	0.000	0.000	0.000
363	A	421	GLY	0	0.020	0.008	44.348	0.001	0.001	0.000	0.000	0.000
364	A	422	GLY	0	0.014	-0.004	46.740	0.000	0.000	0.000	0.000	0.000
365	A	423	PHE	0	-0.039	-0.033	49.942	0.000	0.000	0.000	0.000	0.000
366	A	424	ALA	0	-0.015	0.010	44.357	-0.001	-0.001	0.000	0.000	0.000
367	A	425	SER	0	0.011	0.024	43.851	0.000	0.000	0.000	0.000	0.000
368	A	426	GLU	-1	-0.917	-0.964	43.726	-0.026	-0.026	0.000	0.000	0.000
369	A	427	LYS	1	0.804	0.890	38.704	0.033	0.033	0.000	0.000	0.000
370	A	428	GLU	-1	-0.753	-0.859	38.688	-0.030	-0.030	0.000	0.000	0.000
371	A	429	ILE	0	-0.034	-0.014	33.564	0.002	0.002	0.000	0.000	0.000
372	A	430	LEU	0	-0.035	-0.008	36.880	-0.001	-0.001	0.000	0.000	0.000
373	A	431	LEU	0	-0.014	-0.016	32.994	0.000	0.000	0.000	0.000	0.000
374	A	432	ASP	-1	-0.711	-0.861	35.700	-0.018	-0.018	0.000	0.000	0.000
375	A	433	LYS	1	0.879	0.971	37.215	0.013	0.013	0.000	0.000	0.000
376	A	434	ASP	-1	-0.861	-0.927	37.375	-0.021	-0.021	0.000	0.000	0.000
377	A	435	SER	0	-0.049	-0.020	34.680	-0.002	-0.002	0.000	0.000	0.000
378	A	436	LYS	1	0.868	0.893	32.338	0.034	0.034	0.000	0.000	0.000
379	A	437	TYR	0	0.009	0.000	31.002	-0.002	-0.002	0.000	0.000	0.000
380	A	438	HIS	0	-0.012	0.003	28.095	0.006	0.006	0.000	0.000	0.000
381	A	439	ILE	0	-0.028	-0.017	30.169	-0.004	-0.004	0.000	0.000	0.000
382	A	440	ASP	-1	-0.719	-0.823	27.481	-0.105	-0.105	0.000	0.000	0.000
383	A	441	LYS	1	0.844	0.904	28.902	0.102	0.102	0.000	0.000	0.000
384	A	442	VAL	0	-0.033	-0.006	31.887	0.004	0.004	0.000	0.000	0.000
385	A	443	THR	0	-0.001	-0.002	33.681	-0.001	-0.001	0.000	0.000	0.000
386	A	444	GLU	-1	-0.844	-0.935	36.641	-0.051	-0.051	0.000	0.000	0.000
387	A	445	VAL	0	-0.003	0.002	39.270	-0.003	-0.003	0.000	0.000	0.000
388	A	446	ILE	0	-0.005	-0.004	41.439	0.003	0.003	0.000	0.000	0.000
389	A	447	ILE	0	-0.022	-0.004	42.970	0.000	0.000	0.000	0.000	0.000
390	A	448	LYS	1	0.877	0.924	46.474	0.035	0.035	0.000	0.000	0.000
391	A	449	GLY	0	0.017	0.006	49.149	0.002	0.002	0.000	0.000	0.000
392	A	450	VAL	0	-0.051	-0.015	48.895	0.001	0.001	0.000	0.000	0.000
393	A	451	LYS	1	0.797	0.895	43.819	0.047	0.047	0.000	0.000	0.000
394	A	452	ARG	1	0.868	0.952	42.929	0.042	0.042	0.000	0.000	0.000
395	A	453	TYR	0	-0.016	-0.034	39.954	-0.002	-0.002	0.000	0.000	0.000
396	A	454	VAL	0	0.004	0.003	35.098	0.002	0.002	0.000	0.000	0.000
397	A	455	VAL	0	0.015	0.000	34.920	-0.003	-0.003	0.000	0.000	0.000
398	A	456	ASP	-1	-0.761	-0.821	30.037	-0.088	-0.088	0.000	0.000	0.000
399	A	457	ALA	0	0.027	0.009	30.329	0.000	0.000	0.000	0.000	0.000
400	A	458	THR	0	-0.015	-0.010	24.762	-0.005	-0.005	0.000	0.000	0.000
401	A	459	LEU	0	-0.033	-0.012	28.153	0.003	0.003	0.000	0.000	0.000
402	A	460	LEU	0	0.004	0.008	26.842	-0.006	-0.006	0.000	0.000	0.000
403	A	461	THR	0	-0.036	-0.020	25.285	0.006	0.006	0.000	0.000	0.000
404	A	462	NME	0	0.003	0.010	27.183	-0.001	-0.001	0.000	0.000	0.000
405	A	4002	HOH	0	-0.007	-0.020	33.451	0.000	0.000	0.000	0.000	0.000
406	A	4003	HOH	0	-0.015	-0.014	28.885	-0.001	-0.001	0.000	0.000	0.000
407	A	4004	HOH	0	-0.040	-0.038	14.288	0.009	0.009	0.000	0.000	0.000
408	A	4005	HOH	0	-0.046	-0.044	28.135	0.003	0.003	0.000	0.000	0.000
409	A	4006	HOH	0	-0.020	-0.017	19.575	-0.001	-0.001	0.000	0.000	0.000
410	A	4007	HOH	0	-0.026	-0.020	32.258	-0.001	-0.001	0.000	0.000	0.000
411	A	4008	HOH	0	-0.011	0.000	27.442	-0.005	-0.005	0.000	0.000	0.000
412	A	4009	HOH	0	-0.027	-0.023	32.929	0.000	0.000	0.000	0.000	0.000
413	A	4011	HOH	0	0.028	0.021	43.988	0.000	0.000	0.000	0.000	0.000
414	A	4012	HOH	0	-0.018	-0.008	33.165	0.000	0.000	0.000	0.000	0.000
415	A	4013	HOH	0	0.021	0.010	26.158	-0.002	-0.002	0.000	0.000	0.000
416	A	4014	HOH	0	-0.012	-0.014	41.173	-0.001	-0.001	0.000	0.000	0.000
417	A	4015	HOH	0	0.032	0.018	40.280	-0.001	-0.001	0.000	0.000	0.000
418	A	4017	HOH	0	-0.043	-0.030	27.740	-0.003	-0.003	0.000	0.000	0.000
419	A	4018	HOH	0	-0.060	-0.043	35.436	0.001	0.001	0.000	0.000	0.000
420	A	4019	HOH	0	-0.011	-0.019	29.514	-0.003	-0.003	0.000	0.000	0.000
421	A	4021	HOH	0	-0.051	-0.050	27.439	0.001	0.001	0.000	0.000	0.000
422	A	4022	HOH	0	-0.017	-0.013	41.441	0.000	0.000	0.000	0.000	0.000
423	A	4023	HOH	0	0.000	-0.015	34.587	0.001	0.001	0.000	0.000	0.000
424	A	4024	HOH	0	-0.005	-0.006	33.909	0.001	0.001	0.000	0.000	0.000
425	A	4025	HOH	0	-0.012	-0.027	17.391	-0.009	-0.009	0.000	0.000	0.000
426	A	4026	HOH	0	-0.010	-0.005	37.319	-0.001	-0.001	0.000	0.000	0.000
427	A	4027	HOH	0	0.024	0.012	35.160	0.000	0.000	0.000	0.000	0.000
428	A	4028	HOH	0	-0.013	-0.004	34.539	-0.001	-0.001	0.000	0.000	0.000
429	A	4030	HOH	0	0.012	0.010	35.752	0.000	0.000	0.000	0.000	0.000
430	A	4031	HOH	0	0.039	0.024	18.407	0.000	0.000	0.000	0.000	0.000
431	A	4032	HOH	0	-0.020	-0.014	35.472	0.001	0.001	0.000	0.000	0.000
432	A	4033	HOH	0	0.024	0.007	48.995	-0.001	-0.001	0.000	0.000	0.000
433	A	4035	HOH	0	-0.011	-0.003	43.656	-0.001	-0.001	0.000	0.000	0.000
434	A	4039	HOH	0	0.005	-0.004	33.308	-0.002	-0.002	0.000	0.000	0.000
435	A	4040	HOH	0	-0.041	-0.034	32.133	0.001	0.001	0.000	0.000	0.000
436	A	4041	HOH	0	0.002	-0.009	21.773	-0.002	-0.002	0.000	0.000	0.000
437	A	4042	HOH	0	-0.003	-0.011	24.310	0.005	0.005	0.000	0.000	0.000
438	A	4043	HOH	0	-0.018	-0.013	45.368	-0.001	-0.001	0.000	0.000	0.000
439	A	4044	HOH	0	-0.059	-0.060	33.359	0.002	0.002	0.000	0.000	0.000
440	A	4045	HOH	0	0.034	0.021	28.214	0.002	0.002	0.000	0.000	0.000
441	A	4046	HOH	0	-0.032	-0.033	27.294	0.001	0.001	0.000	0.000	0.000
442	A	4047	HOH	0	-0.036	-0.021	40.173	-0.001	-0.001	0.000	0.000	0.000
443	A	4049	HOH	0	-0.040	-0.021	33.106	0.002	0.002	0.000	0.000	0.000
444	A	4050	HOH	0	-0.008	-0.011	23.424	0.002	0.002	0.000	0.000	0.000
445	A	4051	HOH	0	0.014	0.010	31.934	0.003	0.003	0.000	0.000	0.000
446	A	4052	HOH	0	-0.006	-0.011	30.564	0.001	0.001	0.000	0.000	0.000
447	A	4054	HOH	0	-0.036	-0.027	23.243	0.003	0.003	0.000	0.000	0.000
448	A	4055	HOH	0	0.002	-0.006	33.418	-0.002	-0.002	0.000	0.000	0.000
449	A	4062	HOH	0	-0.061	-0.037	26.625	0.001	0.001	0.000	0.000	0.000
450	A	4064	HOH	0	0.006	-0.006	39.008	0.000	0.000	0.000	0.000	0.000
451	A	4068	HOH	0	-0.033	-0.021	46.296	0.000	0.000	0.000	0.000	0.000
452	A	4069	HOH	0	0.001	0.003	24.234	0.002	0.002	0.000	0.000	0.000
453	A	4301	HOH	0	-0.025	-0.014	30.532	0.000	0.000	0.000	0.000	0.000
454	A	4304	HOH	0	0.017	0.013	53.714	0.000	0.000	0.000	0.000	0.000
455	A	4305	HOH	0	0.000	-0.010	33.244	-0.002	-0.002	0.000	0.000	0.000
456	A	4307	HOH	0	-0.024	-0.012	14.401	-0.006	-0.006	0.000	0.000	0.000
457	A	4308	HOH	0	-0.007	-0.025	27.866	0.004	0.004	0.000	0.000	0.000
458	A	4309	HOH	0	-0.002	-0.012	21.866	-0.001	-0.001	0.000	0.000	0.000
459	A	4310	HOH	0	0.016	0.013	30.775	-0.001	-0.001	0.000	0.000	0.000
460	A	4313	HOH	0	-0.047	-0.030	52.378	0.001	0.001	0.000	0.000	0.000
461	A	4314	HOH	0	0.026	0.021	33.161	-0.002	-0.002	0.000	0.000	0.000
462	A	4315	HOH	0	-0.034	-0.030	38.147	-0.001	-0.001	0.000	0.000	0.000
463	A	4318	HOH	0	-0.015	-0.019	50.044	0.000	0.000	0.000	0.000	0.000
464	A	4320	HOH	0	-0.008	-0.005	30.579	0.002	0.002	0.000	0.000	0.000
465	A	4322	HOH	0	0.027	0.008	35.516	0.001	0.001	0.000	0.000	0.000
466	A	4323	HOH	0	-0.014	-0.015	44.827	0.001	0.001	0.000	0.000	0.000
467	A	4325	HOH	0	0.043	0.021	49.449	0.000	0.000	0.000	0.000	0.000
468	A	4328	HOH	0	-0.037	-0.031	42.815	0.001	0.001	0.000	0.000	0.000
469	A	4330	HOH	0	0.004	0.005	47.417	0.001	0.001	0.000	0.000	0.000
470	A	4331	HOH	0	-0.007	-0.002	29.583	0.003	0.003	0.000	0.000	0.000
471	A	4332	HOH	0	-0.005	0.003	36.739	0.001	0.001	0.000	0.000	0.000
472	A	4333	HOH	0	-0.056	-0.033	39.250	0.001	0.001	0.000	0.000	0.000
473	A	4334	HOH	0	0.005	0.000	28.290	0.002	0.002	0.000	0.000	0.000
474	A	4335	HOH	0	0.032	0.005	41.970	-0.001	-0.001	0.000	0.000	0.000
475	A	4336	HOH	0	0.030	0.014	50.405	0.000	0.000	0.000	0.000	0.000
476	A	4339	HOH	0	-0.065	-0.042	28.273	0.003	0.003	0.000	0.000	0.000
477	A	4342	HOH	0	0.012	0.002	36.123	-0.002	-0.002	0.000	0.000	0.000
478	A	4344	HOH	0	-0.039	-0.034	40.524	0.000	0.000	0.000	0.000	0.000
479	A	4348	HOH	0	-0.017	-0.003	24.775	0.000	0.000	0.000	0.000	0.000
480	A	4349	HOH	0	0.002	-0.009	37.170	0.000	0.000	0.000	0.000	0.000
481	A	4357	HOH	0	-0.036	-0.021	49.912	0.000	0.000	0.000	0.000	0.000
482	A	4358	HOH	0	-0.026	-0.015	33.433	0.001	0.001	0.000	0.000	0.000
483	A	4360	HOH	0	-0.018	-0.033	47.060	0.000	0.000	0.000	0.000	0.000
484	A	4361	HOH	0	-0.016	-0.006	51.062	0.000	0.000	0.000	0.000	0.000
485	A	4362	HOH	0	-0.007	-0.006	45.041	0.000	0.000	0.000	0.000	0.000
486	A	4363	HOH	0	-0.024	-0.007	35.413	-0.002	-0.002	0.000	0.000	0.000
487	A	4365	HOH	0	0.025	0.011	31.283	-0.002	-0.002	0.000	0.000	0.000
488	A	4367	HOH	0	-0.008	-0.007	13.152	0.010	0.010	0.000	0.000	0.000
489	A	4368	HOH	0	-0.024	-0.022	46.292	0.001	0.001	0.000	0.000	0.000
490	A	4370	HOH	0	-0.035	-0.028	14.182	0.011	0.011	0.000	0.000	0.000
491	A	4601	HOH	0	-0.002	0.005	38.260	-0.001	-0.001	0.000	0.000	0.000
492	A	4603	HOH	0	-0.017	-0.013	24.926	-0.002	-0.002	0.000	0.000	0.000
493	A	4604	HOH	0	-0.016	-0.020	26.846	0.002	0.002	0.000	0.000	0.000
494	A	4606	HOH	0	0.046	0.025	23.714	-0.002	-0.002	0.000	0.000	0.000
495	A	4607	HOH	0	-0.062	-0.052	41.986	0.001	0.001	0.000	0.000	0.000
496	A	4608	HOH	0	0.031	0.023	47.089	0.000	0.000	0.000	0.000	0.000
497	A	4609	HOH	0	-0.002	0.002	27.863	0.000	0.000	0.000	0.000	0.000
498	A	4610	HOH	0	-0.035	-0.039	25.901	0.001	0.001	0.000	0.000	0.000
499	A	4611	HOH	0	0.024	0.019	50.590	-0.001	-0.001	0.000	0.000	0.000
500	A	4612	HOH	0	0.002	-0.002	45.353	0.000	0.000	0.000	0.000	0.000
501	A	4613	HOH	0	-0.009	0.005	14.491	0.005	0.005	0.000	0.000	0.000
502	A	4614	HOH	0	-0.038	-0.037	46.835	0.000	0.000	0.000	0.000	0.000
503	A	4616	HOH	0	0.027	0.020	25.348	-0.004	-0.004	0.000	0.000	0.000
504	A	4618	HOH	0	-0.007	-0.022	39.128	0.000	0.000	0.000	0.000	0.000
505	A	4620	HOH	0	0.015	-0.014	31.463	0.002	0.002	0.000	0.000	0.000
506	A	4621	HOH	0	0.000	-0.007	18.438	0.013	0.013	0.000	0.000	0.000
507	A	4622	HOH	0	-0.026	-0.014	39.578	0.001	0.001	0.000	0.000	0.000
508	A	4623	HOH	0	-0.015	-0.010	35.826	-0.002	-0.002	0.000	0.000	0.000
509	A	4625	HOH	0	0.021	0.026	47.764	0.000	0.000	0.000	0.000	0.000
510	A	4626	HOH	0	-0.038	-0.021	23.457	0.005	0.005	0.000	0.000	0.000
511	A	4627	HOH	0	-0.022	-0.015	41.859	0.000	0.000	0.000	0.000	0.000
512	A	4631	HOH	0	0.030	0.021	11.846	0.025	0.025	0.000	0.000	0.000
513	A	4632	HOH	0	-0.025	-0.015	31.853	0.003	0.003	0.000	0.000	0.000
514	A	4637	HOH	0	-0.006	-0.013	36.600	0.001	0.001	0.000	0.000	0.000
515	A	4638	HOH	0	-0.006	-0.015	26.514	-0.001	-0.001	0.000	0.000	0.000
516	A	4639	HOH	0	0.039	0.019	20.630	0.004	0.004	0.000	0.000	0.000
517	A	4640	HOH	0	-0.058	-0.059	28.728	0.001	0.001	0.000	0.000	0.000
518	A	4641	HOH	0	0.004	-0.002	29.809	-0.002	-0.002	0.000	0.000	0.000
519	A	4643	HOH	0	-0.005	-0.022	25.695	0.002	0.002	0.000	0.000	0.000
520	A	4644	HOH	0	-0.033	-0.019	35.809	0.001	0.001	0.000	0.000	0.000
521	A	4645	HOH	0	-0.026	-0.023	39.456	0.000	0.000	0.000	0.000	0.000
522	A	4646	HOH	0	-0.009	0.005	46.350	-0.001	-0.001	0.000	0.000	0.000
523	A	4647	HOH	0	0.032	0.022	31.201	0.000	0.000	0.000	0.000	0.000
524	A	4648	HOH	0	-0.038	-0.029	48.407	0.001	0.001	0.000	0.000	0.000
525	A	4649	HOH	0	-0.017	-0.015	50.078	0.000	0.000	0.000	0.000	0.000
526	A	4650	HOH	0	-0.005	-0.011	37.826	-0.001	-0.001	0.000	0.000	0.000
527	A	4652	HOH	0	0.009	-0.007	29.327	-0.004	-0.004	0.000	0.000	0.000
528	A	4653	HOH	0	-0.004	-0.010	44.182	-0.001	-0.001	0.000	0.000	0.000
529	A	4655	HOH	0	-0.052	-0.037	23.344	-0.005	-0.005	0.000	0.000	0.000
530	A	4657	HOH	0	-0.020	-0.012	47.997	0.000	0.000	0.000	0.000	0.000
531	A	4658	HOH	0	0.034	0.020	39.859	-0.001	-0.001	0.000	0.000	0.000
532	A	4659	HOH	0	0.000	0.015	21.283	-0.006	-0.006	0.000	0.000	0.000
533	A	4662	HOH	0	0.010	0.006	36.960	-0.002	-0.002	0.000	0.000	0.000
534	A	4666	HOH	0	-0.043	-0.030	45.574	0.000	0.000	0.000	0.000	0.000
535	A	4668	HOH	0	-0.010	-0.009	36.784	-0.001	-0.001	0.000	0.000	0.000
536	A	4669	HOH	0	-0.013	-0.026	23.085	-0.006	-0.006	0.000	0.000	0.000
537	A	4674	HOH	0	-0.060	-0.033	36.570	0.000	0.000	0.000	0.000	0.000
538	A	4677	HOH	0	0.003	0.006	21.259	-0.006	-0.006	0.000	0.000	0.000
539	A	4678	HOH	0	-0.022	-0.028	44.356	-0.001	-0.001	0.000	0.000	0.000
540	A	4681	HOH	0	-0.038	-0.038	15.290	-0.012	-0.012	0.000	0.000	0.000
541	A	4683	HOH	0	-0.011	-0.006	23.143	-0.005	-0.005	0.000	0.000	0.000
542	A	4684	HOH	0	-0.017	0.002	23.778	0.001	0.001	0.000	0.000	0.000
543	A	4685	HOH	0	-0.038	-0.020	33.282	0.000	0.000	0.000	0.000	0.000
544	A	4688	HOH	0	0.007	0.005	27.337	-0.002	-0.002	0.000	0.000	0.000
545	A	4690	HOH	0	0.042	0.027	30.687	-0.002	-0.002	0.000	0.000	0.000
546	A	4691	HOH	0	-0.021	-0.017	41.405	0.001	0.001	0.000	0.000	0.000
547	A	4692	HOH	0	0.025	0.020	48.533	-0.001	-0.001	0.000	0.000	0.000
548	A	4694	HOH	0	0.004	0.005	16.885	-0.002	-0.002	0.000	0.000	0.000
549	A	4696	HOH	0	-0.022	-0.015	22.758	0.004	0.004	0.000	0.000	0.000
550	A	4698	HOH	0	-0.014	-0.010	20.446	0.003	0.003	0.000	0.000	0.000
551	A	4699	HOH	0	-0.003	-0.005	34.972	0.002	0.002	0.000	0.000	0.000
552	A	4703	HOH	0	0.006	0.011	38.306	-0.001	-0.001	0.000	0.000	0.000
553	A	4705	HOH	0	-0.029	-0.024	27.331	0.003	0.003	0.000	0.000	0.000
554	A	4706	HOH	0	-0.035	-0.034	24.926	-0.003	-0.003	0.000	0.000	0.000
555	A	4707	HOH	0	-0.001	0.001	26.783	0.000	0.000	0.000	0.000	0.000
556	A	4714	HOH	0	0.044	0.030	9.182	0.061	0.061	0.000	0.000	0.000
557	A	4717	HOH	0	-0.014	-0.006	24.648	0.000	0.000	0.000	0.000	0.000
558	A	4721	HOH	0	-0.022	-0.020	22.013	0.002	0.002	0.000	0.000	0.000
559	A	4722	HOH	0	-0.020	-0.012	7.743	-0.105	-0.105	0.000	0.000	0.000
560	A	4884	HOH	0	-0.005	-0.012	51.582	0.000	0.000	0.000	0.000	0.000
561	A	5101	HOH	0	0.050	0.041	12.792	0.016	0.016	0.000	0.000	0.000
562	A	5104	HOH	0	-0.002	0.005	37.520	0.001	0.001	0.000	0.000	0.000
563	A	5105	HOH	0	-0.027	-0.023	31.450	0.002	0.002	0.000	0.000	0.000
564	A	5106	HOH	0	-0.049	-0.046	31.591	0.002	0.002	0.000	0.000	0.000
565	A	5107	HOH	0	-0.029	-0.016	40.826	-0.001	-0.001	0.000	0.000	0.000
566	A	5108	HOH	0	0.004	0.011	46.111	0.000	0.000	0.000	0.000	0.000
567	A	5112	HOH	0	-0.025	-0.033	32.382	0.000	0.000	0.000	0.000	0.000
568	A	5113	HOH	0	0.026	0.026	16.215	0.008	0.008	0.000	0.000	0.000
569	A	5114	HOH	0	-0.018	-0.014	31.612	0.000	0.000	0.000	0.000	0.000
570	A	5118	HOH	0	-0.027	-0.020	27.597	-0.002	-0.002	0.000	0.000	0.000
571	A	5119	HOH	0	0.001	0.018	36.924	0.000	0.000	0.000	0.000	0.000
572	A	5123	HOH	0	0.035	0.018	33.143	-0.001	-0.001	0.000	0.000	0.000
573	A	5125	HOH	0	-0.009	-0.010	28.603	0.001	0.001	0.000	0.000	0.000
574	A	5129	HOH	0	-0.042	-0.031	11.920	0.026	0.026	0.000	0.000	0.000
575	A	5132	HOH	0	-0.022	-0.013	32.415	-0.003	-0.003	0.000	0.000	0.000
576	A	5134	HOH	0	-0.025	-0.013	17.154	0.007	0.007	0.000	0.000	0.000
577	A	5135	HOH	0	-0.028	-0.016	22.465	-0.003	-0.003	0.000	0.000	0.000
578	A	5139	HOH	0	-0.034	-0.034	23.956	-0.003	-0.003	0.000	0.000	0.000
579	A	5141	HOH	0	0.044	0.035	29.863	0.001	0.001	0.000	0.000	0.000
580	A	5142	HOH	0	-0.029	-0.036	5.703	0.081	0.081	0.000	0.000	0.000
581	A	5143	HOH	0	0.024	0.013	25.284	-0.003	-0.003	0.000	0.000	0.000
582	A	5144	HOH	0	-0.010	-0.003	42.181	0.000	0.000	0.000	0.000	0.000
583	A	5147	HOH	0	-0.011	-0.010	34.171	0.001	0.001	0.000	0.000	0.000
584	A	5148	HOH	0	-0.021	-0.015	30.387	0.001	0.001	0.000	0.000	0.000
585	A	5149	HOH	0	-0.001	-0.010	42.079	0.000	0.000	0.000	0.000	0.000
586	A	5150	HOH	0	0.046	0.053	18.819	0.002	0.002	0.000	0.000	0.000
587	A	5155	HOH	0	-0.023	-0.013	22.162	-0.003	-0.003	0.000	0.000	0.000
588	A	5160	HOH	0	-0.023	-0.021	43.506	0.001	0.001	0.000	0.000	0.000
589	A	5162	HOH	0	-0.028	-0.015	34.942	0.001	0.001	0.000	0.000	0.000
590	A	5167	HOH	0	0.000	-0.003	31.186	0.000	0.000	0.000	0.000	0.000
591	A	5170	HOH	0	-0.005	-0.020	53.799	0.000	0.000	0.000	0.000	0.000
592	A	5173	HOH	0	-0.052	-0.041	53.675	0.000	0.000	0.000	0.000	0.000
593	A	5176	HOH	0	-0.013	-0.008	52.210	0.000	0.000	0.000	0.000	0.000
594	A	5179	HOH	0	-0.027	-0.012	34.356	0.002	0.002	0.000	0.000	0.000
595	A	5184	HOH	0	-0.009	-0.018	20.434	-0.004	-0.004	0.000	0.000	0.000
596	A	5501	HOH	0	0.016	0.015	7.868	-0.037	-0.037	0.000	0.000	0.000
597	A	5505	HOH	0	0.008	0.005	35.735	-0.002	-0.002	0.000	0.000	0.000
598	A	5507	HOH	0	-0.043	-0.029	45.379	0.000	0.000	0.000	0.000	0.000
599	A	5522	HOH	0	-0.057	-0.035	39.521	0.001	0.001	0.000	0.000	0.000
600	A	5528	HOH	0	0.013	0.011	42.177	0.000	0.000	0.000	0.000	0.000
601	A	5535	HOH	0	-0.045	-0.038	45.245	0.000	0.000	0.000	0.000	0.000
602	A	5540	HOH	0	-0.037	-0.020	46.123	0.000	0.000	0.000	0.000	0.000
603	A	5550	HOH	0	-0.008	-0.008	44.366	0.001	0.001	0.000	0.000	0.000
604	A	5557	HOH	0	0.002	-0.001	10.005	0.031	0.031	0.000	0.000	0.000
605	A	5612	HOH	0	-0.056	-0.036	41.164	0.001	0.001	0.000	0.000	0.000
606	A	5615	HOH	0	0.044	0.033	36.526	-0.002	-0.002	0.000	0.000	0.000
607	A	5631	HOH	0	-0.018	-0.026	20.520	-0.007	-0.007	0.000	0.000	0.000
608	A	5665	HOH	0	-0.015	-0.016	42.977	-0.001	-0.001	0.000	0.000	0.000
609	A	5683	HOH	0	0.008	-0.001	37.458	-0.001	-0.001	0.000	0.000	0.000
610	A	5693	HOH	0	0.018	0.001	28.852	0.001	0.001	0.000	0.000	0.000
611	A	5705	HOH	0	0.041	0.036	46.091	0.000	0.000	0.000	0.000	0.000
612	A	5784	HOH	0	0.050	0.039	36.954	-0.001	-0.001	0.000	0.000	0.000
613	A	5873	HOH	0	0.010	0.022	30.640	0.003	0.003	0.000	0.000	0.000
614	A	5919	HOH	0	-0.030	-0.012	32.336	0.000	0.000	0.000	0.000	0.000
615	A	5932	HOH	0	-0.028	-0.016	39.626	0.001	0.001	0.000	0.000	0.000
616	A	6003	HOH	0	0.006	-0.012	34.148	0.000	0.000	0.000	0.000	0.000
617	A	6005	HOH	0	0.033	0.027	42.855	-0.001	-0.001	0.000	0.000	0.000
618	A	6006	HOH	0	-0.021	-0.011	26.675	-0.003	-0.003	0.000	0.000	0.000
619	A	6011	HOH	0	0.035	0.025	25.089	0.000	0.000	0.000	0.000	0.000
620	A	6048	HOH	0	-0.034	-0.025	40.923	-0.001	-0.001	0.000	0.000	0.000
621	A	6501	HOH	0	-0.057	-0.038	7.292	0.061	0.061	0.000	0.000	0.000
622	A	6502	HOH	0	-0.024	-0.021	43.136	0.000	0.000	0.000	0.000	0.000
623	A	6503	HOH	0	0.005	-0.018	49.596	0.000	0.000	0.000	0.000	0.000
624	A	6601	HOH	0	-0.013	-0.032	46.434	0.001	0.001	0.000	0.000	0.000
625	A	6702	HOH	0	-0.071	-0.055	47.894	0.000	0.000	0.000	0.000	0.000
626	A	6712	HOH	0	0.031	0.030	44.475	0.000	0.000	0.000	0.000	0.000
627	A	6713	HOH	0	-0.048	-0.040	19.351	0.002	0.002	0.000	0.000	0.000
628	A	6715	HOH	0	-0.036	-0.036	38.217	0.000	0.000	0.000	0.000	0.000
629	A	6716	HOH	0	-0.002	0.000	34.836	0.000	0.000	0.000	0.000	0.000
630	A	6726	HOH	0	-0.001	-0.001	35.025	0.001	0.001	0.000	0.000	0.000
631	A	6735	HOH	0	0.004	-0.008	38.196	0.000	0.000	0.000	0.000	0.000
632	A	6737	HOH	0	-0.008	-0.016	40.529	0.001	0.001	0.000	0.000	0.000
633	A	6740	HOH	0	-0.055	-0.035	36.115	0.001	0.001	0.000	0.000	0.000
634	A	6756	HOH	0	-0.073	-0.053	46.324	0.000	0.000	0.000	0.000	0.000
635	A	6757	HOH	0	-0.032	-0.018	35.740	0.002	0.002	0.000	0.000	0.000
636	A	6758	HOH	0	0.031	0.023	34.847	-0.001	-0.001	0.000	0.000	0.000
637	A	6779	HOH	0	-0.058	-0.051	56.569	0.000	0.000	0.000	0.000	0.000
638	A	6782	HOH	0	0.006	0.017	37.358	0.001	0.001	0.000	0.000	0.000
639	A	6788	HOH	0	-0.023	-0.012	31.974	0.002	0.002	0.000	0.000	0.000
640	A	6793	HOH	0	0.024	0.015	23.226	-0.005	-0.005	0.000	0.000	0.000
641	A	6797	HOH	0	-0.059	-0.045	29.938	0.002	0.002	0.000	0.000	0.000
642	A	6798	HOH	0	-0.064	-0.067	29.270	0.002	0.002	0.000	0.000	0.000
643	A	6819	HOH	0	0.004	-0.002	24.297	0.004	0.004	0.000	0.000	0.000
644	A	6820	HOH	0	-0.028	-0.019	57.357	0.000	0.000	0.000	0.000	0.000
645	A	6821	HOH	0	0.038	0.025	39.342	-0.001	-0.001	0.000	0.000	0.000
646	A	6845	HOH	0	-0.057	-0.043	37.774	-0.001	-0.001	0.000	0.000	0.000
647	A	6849	HOH	0	-0.039	-0.023	20.422	0.007	0.007	0.000	0.000	0.000
648	A	6851	HOH	0	-0.008	-0.006	50.006	0.000	0.000	0.000	0.000	0.000
649	A	6860	HOH	0	-0.027	-0.018	32.417	-0.003	-0.003	0.000	0.000	0.000
650	A	6863	HOH	0	-0.062	-0.072	50.979	-0.001	-0.001	0.000	0.000	0.000
651	A	6878	HOH	0	0.050	0.037	26.920	0.001	0.001	0.000	0.000	0.000
652	A	6902	HOH	0	0.009	-0.004	38.780	0.000	0.000	0.000	0.000	0.000
653	A	6906	HOH	0	0.025	0.015	52.719	0.000	0.000	0.000	0.000	0.000
654	A	6915	HOH	0	0.001	-0.021	50.657	0.000	0.000	0.000	0.000	0.000
655	A	6918	HOH	0	-0.065	-0.052	13.052	-0.024	-0.024	0.000	0.000	0.000
656	A	6923	HOH	0	-0.028	-0.017	48.377	0.000	0.000	0.000	0.000	0.000
657	A	6924	HOH	0	-0.023	-0.026	16.656	0.012	0.012	0.000	0.000	0.000
658	A	6925	HOH	0	-0.026	-0.028	43.996	0.000	0.000	0.000	0.000	0.000
659	A	6940	HOH	0	-0.022	-0.025	37.970	0.000	0.000	0.000	0.000	0.000
660	A	6944	HOH	0	-0.006	-0.004	27.062	-0.004	-0.004	0.000	0.000	0.000
661	A	6946	HOH	0	0.034	0.030	46.168	0.000	0.000	0.000	0.000	0.000
662	A	6971	HOH	0	0.000	-0.007	34.030	0.001	0.001	0.000	0.000	0.000
663	A	6982	HOH	0	-0.039	-0.028	30.072	0.002	0.002	0.000	0.000	0.000
664	A	6984	HOH	0	-0.022	-0.014	10.171	-0.054	-0.054	0.000	0.000	0.000
665	A	7001	HOH	0	-0.033	-0.018	49.646	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:ACE)