FMO DATABASE

FMODB ID: PKK73

Calculation Name: 3Q26-A-Xray41

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name: alpha-d-glucopyranose

ligand 3-letter code: GLC

PDB ID: 3Q26

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

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	695
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8422258.962451
FMO2-HF: Nuclear repulsion	8245260.5287
FMO2-HF: Total energy	-176998.433751
FMO2-MP2: Total energy	-177510.674238

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.906	-2.115	-0.012	-0.393	-0.386	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	3	ILE	0	-0.012	0.018	3.822	1.029	1.791	-0.013	-0.324	-0.425
4	A	4	GLU	-1	-0.848	-0.946	7.202	-0.135	-0.135	0.000	0.000	0.000
5	A	5	GLU	-1	-0.884	-0.929	8.451	-0.309	-0.309	0.000	0.000	0.000
6	A	6	GLY	0	0.041	0.019	11.462	0.071	0.071	0.000	0.000	0.000
7	A	7	LYS	1	0.848	0.948	12.056	0.079	0.079	0.000	0.000	0.000
8	A	8	LEU	0	-0.007	0.003	13.925	-0.053	-0.053	0.000	0.000	0.000
9	A	9	VAL	0	-0.011	0.001	11.049	0.050	0.050	0.000	0.000	0.000
10	A	10	ILE	0	-0.010	-0.010	14.145	-0.039	-0.039	0.000	0.000	0.000
11	A	11	TRP	0	-0.013	-0.008	11.651	0.001	0.001	0.000	0.000	0.000
12	A	12	ILE	0	-0.007	-0.017	17.480	-0.011	-0.011	0.000	0.000	0.000
13	A	13	ASN	0	0.041	0.009	21.164	0.009	0.009	0.000	0.000	0.000
14	A	14	GLY	0	0.024	-0.002	23.250	0.001	0.001	0.000	0.000	0.000
15	A	15	ASP	-1	-0.841	-0.912	24.727	-0.029	-0.029	0.000	0.000	0.000
16	A	16	LYS	1	0.863	0.930	26.108	0.046	0.046	0.000	0.000	0.000
17	A	17	GLY	0	0.012	0.022	27.471	0.005	0.005	0.000	0.000	0.000
18	A	18	TYR	0	0.009	-0.017	23.007	-0.004	-0.004	0.000	0.000	0.000
19	A	19	ASN	0	0.003	0.004	24.506	0.001	0.001	0.000	0.000	0.000
20	A	20	GLY	0	0.034	0.015	26.735	0.000	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.010	-0.005	22.263	-0.003	-0.003	0.000	0.000	0.000
22	A	22	ALA	0	0.019	-0.001	23.147	-0.006	-0.006	0.000	0.000	0.000
23	A	23	GLU	-1	-0.903	-0.929	24.076	-0.019	-0.019	0.000	0.000	0.000
24	A	24	VAL	0	0.051	0.022	26.050	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.004	-0.009	22.606	-0.005	-0.005	0.000	0.000	0.000
26	A	26	LYS	1	0.898	0.958	23.210	0.011	0.011	0.000	0.000	0.000
27	A	27	LYS	1	0.899	0.972	24.841	0.044	0.044	0.000	0.000	0.000
28	A	28	PHE	0	0.051	0.014	20.554	-0.002	-0.002	0.000	0.000	0.000
29	A	29	GLU	-1	-0.814	-0.866	20.879	-0.028	-0.028	0.000	0.000	0.000
30	A	30	LYS	1	0.843	0.936	23.229	0.023	0.023	0.000	0.000	0.000
31	A	31	ASP	-1	-0.802	-0.882	26.643	-0.046	-0.046	0.000	0.000	0.000
32	A	32	THR	0	-0.041	-0.033	23.104	-0.004	-0.004	0.000	0.000	0.000
33	A	33	GLY	0	-0.016	-0.005	22.572	-0.006	-0.006	0.000	0.000	0.000
34	A	34	ILE	0	-0.051	-0.014	17.523	0.001	0.001	0.000	0.000	0.000
35	A	35	LYS	1	0.942	0.978	15.291	-0.022	-0.022	0.000	0.000	0.000
36	A	36	VAL	0	0.007	0.007	17.088	-0.028	-0.028	0.000	0.000	0.000
37	A	37	THR	0	-0.053	-0.051	15.031	0.035	0.035	0.000	0.000	0.000
38	A	38	VAL	0	-0.010	0.004	16.634	-0.026	-0.026	0.000	0.000	0.000
39	A	39	GLU	-1	-0.804	-0.858	13.447	0.016	0.016	0.000	0.000	0.000
40	A	40	HIS	1	0.862	0.920	17.680	-0.021	-0.021	0.000	0.000	0.000
41	A	41	PRO	0	0.065	0.040	15.469	0.010	0.010	0.000	0.000	0.000
42	A	42	ASP	-1	-0.818	-0.903	18.082	0.008	0.008	0.000	0.000	0.000
43	A	43	LYS	1	0.926	0.946	18.820	-0.011	-0.011	0.000	0.000	0.000
44	A	44	LEU	0	0.023	0.022	17.408	-0.012	-0.012	0.000	0.000	0.000
45	A	45	GLU	-1	-0.700	-0.832	17.553	-0.080	-0.080	0.000	0.000	0.000
46	A	46	GLU	-1	-0.859	-0.910	19.169	-0.081	-0.081	0.000	0.000	0.000
47	A	47	LYS	1	0.845	0.928	14.134	-0.026	-0.026	0.000	0.000	0.000
48	A	48	PHE	0	0.006	0.009	13.840	-0.034	-0.034	0.000	0.000	0.000
49	A	49	PRO	0	-0.003	0.002	13.732	-0.054	-0.054	0.000	0.000	0.000
50	A	50	GLN	0	-0.034	-0.021	13.777	-0.037	-0.037	0.000	0.000	0.000
51	A	51	VAL	0	0.017	0.006	8.893	-0.016	-0.016	0.000	0.000	0.000
52	A	52	ALA	0	0.031	0.030	9.203	-0.166	-0.166	0.000	0.000	0.000
53	A	53	ALA	0	-0.048	-0.005	11.454	-0.080	-0.080	0.000	0.000	0.000
54	A	54	THR	0	-0.132	-0.095	6.733	0.149	0.149	0.000	0.000	0.000
55	A	55	GLY	0	-0.016	-0.002	7.419	-0.322	-0.322	0.000	0.000	0.000
56	A	56	ASP	-1	-0.824	-0.882	3.950	-2.937	-2.924	0.002	-0.068	0.053
57	A	57	GLY	0	0.012	-0.001	7.021	0.211	0.211	0.000	0.000	0.000
58	A	58	PRO	0	-0.040	0.000	9.453	-0.079	-0.079	0.000	0.000	0.000
59	A	59	ASP	-1	-0.683	-0.823	12.195	-0.510	-0.510	0.000	0.000	0.000
60	A	60	ILE	0	-0.023	-0.006	13.849	0.009	0.009	0.000	0.000	0.000
61	A	61	ILE	0	0.018	0.016	16.782	0.013	0.013	0.000	0.000	0.000
62	A	62	PHE	0	0.003	-0.007	18.322	0.004	0.004	0.000	0.000	0.000
63	A	63	TRP	0	0.025	0.020	21.897	0.005	0.005	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.031	23.918	-0.003	-0.003	0.000	0.000	0.000
65	A	65	HIS	0	-0.005	-0.009	25.987	-0.008	-0.008	0.000	0.000	0.000
66	A	66	ASP	-1	-0.729	-0.837	27.260	-0.078	-0.078	0.000	0.000	0.000
67	A	67	ARG	1	0.843	0.902	22.934	0.072	0.072	0.000	0.000	0.000
68	A	68	PHE	0	0.041	0.010	21.493	-0.013	-0.013	0.000	0.000	0.000
69	A	69	GLY	0	0.053	0.034	23.496	-0.013	-0.013	0.000	0.000	0.000
70	A	70	GLY	0	0.000	-0.007	23.914	-0.006	-0.006	0.000	0.000	0.000
71	A	71	TYR	0	0.017	-0.003	19.034	-0.011	-0.011	0.000	0.000	0.000
72	A	72	ALA	0	0.000	0.012	19.862	-0.024	-0.024	0.000	0.000	0.000
73	A	73	GLN	0	0.013	0.025	22.072	-0.004	-0.004	0.000	0.000	0.000
74	A	74	SER	0	-0.095	-0.050	18.768	0.005	0.005	0.000	0.000	0.000
75	A	75	GLY	0	-0.014	0.017	18.373	-0.021	-0.021	0.000	0.000	0.000
76	A	76	LEU	0	0.025	0.021	14.255	-0.039	-0.039	0.000	0.000	0.000
77	A	77	LEU	0	-0.010	0.016	16.172	-0.024	-0.024	0.000	0.000	0.000
78	A	78	ALA	0	0.013	0.017	18.366	0.008	0.008	0.000	0.000	0.000
79	A	79	GLU	-1	-0.782	-0.853	19.974	-0.129	-0.129	0.000	0.000	0.000
80	A	80	ILE	0	-0.055	-0.004	22.891	-0.012	-0.012	0.000	0.000	0.000
81	A	81	THR	0	0.022	0.001	24.779	0.014	0.014	0.000	0.000	0.000
82	A	82	PRO	0	0.026	0.045	27.358	0.005	0.005	0.000	0.000	0.000
83	A	83	ASP	-1	-0.792	-0.884	29.884	-0.081	-0.081	0.000	0.000	0.000
84	A	84	LYS	1	0.902	0.933	33.138	0.061	0.061	0.000	0.000	0.000
85	A	85	ALA	0	0.025	0.013	36.538	0.003	0.003	0.000	0.000	0.000
86	A	86	PHE	0	0.046	0.026	30.292	0.002	0.002	0.000	0.000	0.000
87	A	87	GLN	0	-0.016	-0.015	32.892	0.005	0.005	0.000	0.000	0.000
88	A	88	ASP	-1	-0.854	-0.864	34.829	-0.057	-0.057	0.000	0.000	0.000
89	A	89	LYS	1	0.824	0.925	34.049	0.072	0.072	0.000	0.000	0.000
90	A	90	LEU	0	0.054	0.030	31.261	0.002	0.002	0.000	0.000	0.000
91	A	91	TYR	0	0.034	0.035	36.011	0.001	0.001	0.000	0.000	0.000
92	A	92	PRO	0	0.015	0.019	36.548	-0.004	-0.004	0.000	0.000	0.000
93	A	93	PHE	0	0.061	0.024	36.853	-0.004	-0.004	0.000	0.000	0.000
94	A	94	THR	0	-0.005	-0.010	33.340	-0.003	-0.003	0.000	0.000	0.000
95	A	95	TRP	0	0.007	-0.016	29.235	-0.008	-0.008	0.000	0.000	0.000
96	A	96	ASP	-1	-0.853	-0.926	32.410	-0.071	-0.071	0.000	0.000	0.000
97	A	97	ALA	0	-0.011	0.018	31.935	-0.002	-0.002	0.000	0.000	0.000
98	A	98	VAL	0	0.029	0.014	27.650	-0.004	-0.004	0.000	0.000	0.000
99	A	99	ARG	1	0.829	0.921	28.365	0.071	0.071	0.000	0.000	0.000
100	A	100	TYR	0	-0.033	-0.042	26.448	0.009	0.009	0.000	0.000	0.000
101	A	101	ASN	0	-0.020	-0.023	28.533	0.002	0.002	0.000	0.000	0.000
102	A	102	GLY	0	-0.060	-0.034	30.822	-0.003	-0.003	0.000	0.000	0.000
103	A	103	LYS	1	0.923	0.977	26.968	0.129	0.129	0.000	0.000	0.000
104	A	104	LEU	0	0.012	0.016	28.277	0.002	0.002	0.000	0.000	0.000
105	A	105	ILE	0	-0.007	-0.014	23.509	-0.012	-0.012	0.000	0.000	0.000
106	A	106	ALA	0	0.028	0.013	23.173	-0.014	-0.014	0.000	0.000	0.000
107	A	107	TYR	0	-0.018	-0.037	24.017	0.005	0.005	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.020	26.767	-0.001	-0.001	0.000	0.000	0.000
109	A	109	ILE	0	-0.022	-0.013	26.483	0.001	0.001	0.000	0.000	0.000
110	A	110	ALA	0	-0.007	-0.006	29.908	0.006	0.006	0.000	0.000	0.000
111	A	111	VAL	0	-0.023	-0.002	32.104	-0.004	-0.004	0.000	0.000	0.000
112	A	112	GLU	-1	-0.726	-0.832	30.231	-0.049	-0.049	0.000	0.000	0.000
113	A	113	ALA	0	0.017	0.000	34.695	-0.001	-0.001	0.000	0.000	0.000
114	A	114	LEU	0	-0.045	-0.004	35.833	0.002	0.002	0.000	0.000	0.000
115	A	115	SER	0	-0.023	-0.025	38.730	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.028	-0.016	41.819	0.001	0.001	0.000	0.000	0.000
117	A	117	ILE	0	-0.013	0.007	39.974	0.000	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.008	-0.002	44.404	0.001	0.001	0.000	0.000	0.000
119	A	119	ASN	0	0.041	-0.004	47.539	-0.001	-0.001	0.000	0.000	0.000
120	A	120	LYS	1	0.936	0.956	49.241	0.010	0.010	0.000	0.000	0.000
121	A	121	ASP	-1	-0.787	-0.859	52.172	-0.003	-0.003	0.000	0.000	0.000
122	A	122	LEU	0	-0.093	-0.033	50.210	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.019	-0.015	51.064	0.000	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.001	0.008	53.486	-0.001	-0.001	0.000	0.000	0.000
125	A	125	ASN	0	-0.034	-0.003	55.390	-0.001	-0.001	0.000	0.000	0.000
126	A	126	PRO	0	0.017	0.027	51.057	0.001	0.001	0.000	0.000	0.000
127	A	127	PRO	0	0.013	0.020	50.957	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.973	0.999	52.014	0.012	0.012	0.000	0.000	0.000
129	A	129	THR	0	-0.095	-0.051	52.628	-0.001	-0.001	0.000	0.000	0.000
130	A	130	TRP	0	0.111	0.025	44.152	0.002	0.002	0.000	0.000	0.000
131	A	131	GLU	-1	-0.769	-0.878	51.046	-0.012	-0.012	0.000	0.000	0.000
132	A	132	GLU	-1	-0.760	-0.807	54.298	-0.009	-0.009	0.000	0.000	0.000
133	A	133	ILE	0	0.034	0.017	48.919	0.001	0.001	0.000	0.000	0.000
134	A	134	PRO	0	0.008	0.013	52.500	0.001	0.001	0.000	0.000	0.000
135	A	135	ALA	0	0.005	0.008	54.167	0.001	0.001	0.000	0.000	0.000
136	A	136	LEU	0	0.074	0.044	52.753	0.001	0.001	0.000	0.000	0.000
137	A	137	ASP	-1	-0.706	-0.851	51.130	-0.001	-0.001	0.000	0.000	0.000
138	A	138	LYS	1	0.958	0.988	53.643	0.002	0.002	0.000	0.000	0.000
139	A	139	GLU	-1	-0.954	-0.974	56.834	-0.003	-0.003	0.000	0.000	0.000
140	A	140	LEU	0	-0.018	-0.014	52.097	0.001	0.001	0.000	0.000	0.000
141	A	141	LYS	1	0.849	0.930	50.266	0.001	0.001	0.000	0.000	0.000
142	A	142	ALA	0	-0.095	-0.032	55.103	0.001	0.001	0.000	0.000	0.000
143	A	143	LYS	1	0.865	0.926	56.333	0.002	0.002	0.000	0.000	0.000
144	A	144	GLY	0	-0.026	-0.005	54.255	0.000	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.814	0.919	50.690	-0.001	-0.001	0.000	0.000	0.000
146	A	146	SER	0	0.023	-0.006	47.629	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.013	-0.012	49.832	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.052	-0.024	44.195	-0.001	-0.001	0.000	0.000	0.000
149	A	149	MET	0	-0.030	0.006	41.542	0.001	0.001	0.000	0.000	0.000
150	A	150	PHE	0	-0.003	-0.020	38.750	-0.001	-0.001	0.000	0.000	0.000
151	A	151	ASN	0	0.068	0.021	31.922	0.004	0.004	0.000	0.000	0.000
152	A	152	LEU	0	-0.057	-0.013	36.454	-0.003	-0.003	0.000	0.000	0.000
153	A	153	GLN	0	0.046	0.035	32.278	0.000	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.740	-0.838	28.403	-0.029	-0.029	0.000	0.000	0.000
155	A	155	PRO	0	-0.034	0.003	31.496	0.001	0.001	0.000	0.000	0.000
156	A	156	TYR	0	0.025	0.000	32.316	0.002	0.002	0.000	0.000	0.000
157	A	157	PHE	0	0.003	-0.010	32.490	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.003	-0.010	37.084	0.002	0.002	0.000	0.000	0.000
159	A	159	TRP	0	-0.015	-0.001	37.009	0.001	0.001	0.000	0.000	0.000
160	A	160	PRO	0	-0.001	0.013	38.718	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.027	0.027	41.699	0.000	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.020	-0.005	39.652	0.001	0.001	0.000	0.000	0.000
163	A	163	ALA	0	0.030	0.007	41.609	0.000	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.027	0.012	43.610	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.851	-0.939	46.796	-0.018	-0.018	0.000	0.000	0.000
166	A	166	GLY	0	0.025	0.009	47.180	0.001	0.001	0.000	0.000	0.000
167	A	167	GLY	0	-0.014	0.025	43.604	-0.001	-0.001	0.000	0.000	0.000
168	A	168	TYR	0	-0.090	-0.061	41.156	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.023	0.031	36.021	0.001	0.001	0.000	0.000	0.000
170	A	170	PHE	0	-0.032	-0.029	33.349	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.992	1.013	38.610	0.032	0.032	0.000	0.000	0.000
172	A	172	TYR	0	-0.004	-0.004	38.538	-0.002	-0.002	0.000	0.000	0.000
173	A	173	GLU	-1	-0.912	-0.971	41.722	-0.033	-0.033	0.000	0.000	0.000
174	A	174	ASN	0	-0.050	-0.024	42.994	-0.001	-0.001	0.000	0.000	0.000
175	A	175	GLY	0	0.029	0.020	41.973	-0.001	-0.001	0.000	0.000	0.000
176	A	176	LYS	1	0.893	0.962	37.841	0.047	0.047	0.000	0.000	0.000
177	A	177	TYR	0	0.013	0.000	35.562	0.002	0.002	0.000	0.000	0.000
178	A	178	ASP	-1	-0.867	-0.922	37.473	-0.047	-0.047	0.000	0.000	0.000
179	A	179	ILE	0	-0.031	-0.031	33.616	0.002	0.002	0.000	0.000	0.000
180	A	180	LYS	1	0.837	0.906	36.451	0.048	0.048	0.000	0.000	0.000
181	A	181	ASP	-1	-0.833	-0.883	39.872	-0.031	-0.031	0.000	0.000	0.000
182	A	182	VAL	0	0.014	-0.004	37.706	-0.002	-0.002	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.015	40.554	0.003	0.003	0.000	0.000	0.000
184	A	184	VAL	0	-0.002	-0.012	37.680	0.001	0.001	0.000	0.000	0.000
185	A	185	ASP	-1	-0.813	-0.919	41.149	-0.018	-0.018	0.000	0.000	0.000
186	A	186	ASN	0	-0.063	-0.010	44.088	0.002	0.002	0.000	0.000	0.000
187	A	187	ALA	0	0.035	-0.009	47.042	0.001	0.001	0.000	0.000	0.000
188	A	188	GLY	0	0.090	0.054	48.452	0.001	0.001	0.000	0.000	0.000
189	A	189	ALA	0	0.034	0.015	43.305	0.001	0.001	0.000	0.000	0.000
190	A	190	LYS	1	0.848	0.941	45.191	0.018	0.018	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	0.000	46.898	0.001	0.001	0.000	0.000	0.000
192	A	192	GLY	0	0.060	0.033	45.941	0.001	0.001	0.000	0.000	0.000
193	A	193	LEU	0	0.014	-0.001	41.298	0.001	0.001	0.000	0.000	0.000
194	A	194	THR	0	-0.021	-0.015	44.684	0.002	0.002	0.000	0.000	0.000
195	A	195	PHE	0	0.012	0.021	47.975	0.001	0.001	0.000	0.000	0.000
196	A	196	LEU	0	0.013	0.012	41.283	0.001	0.001	0.000	0.000	0.000
197	A	197	VAL	0	0.027	0.004	44.326	0.002	0.002	0.000	0.000	0.000
198	A	198	ASP	-1	-0.766	-0.860	46.437	-0.006	-0.006	0.000	0.000	0.000
199	A	199	LEU	0	-0.031	-0.011	46.910	0.001	0.001	0.000	0.000	0.000
200	A	200	ILE	0	0.001	0.018	42.973	0.001	0.001	0.000	0.000	0.000
201	A	201	LYS	1	0.900	0.953	47.227	0.006	0.006	0.000	0.000	0.000
202	A	202	ASN	0	-0.119	-0.056	49.954	0.002	0.002	0.000	0.000	0.000
203	A	203	LYS	1	0.914	0.957	49.540	-0.003	-0.003	0.000	0.000	0.000
204	A	204	HIS	0	-0.003	-0.013	49.783	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.011	0.040	43.728	-0.001	-0.001	0.000	0.000	0.000
206	A	206	ASN	0	-0.005	0.013	42.855	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.029	0.005	40.677	-0.001	-0.001	0.000	0.000	0.000
208	A	208	ASP	-1	-0.855	-0.928	37.844	0.005	0.005	0.000	0.000	0.000
209	A	209	THR	0	0.023	0.035	37.078	0.001	0.001	0.000	0.000	0.000
210	A	210	ASP	-1	-0.761	-0.859	33.050	0.004	0.004	0.000	0.000	0.000
211	A	211	TYR	0	-0.050	-0.045	31.834	-0.002	-0.002	0.000	0.000	0.000
212	A	212	SER	0	0.011	0.013	32.349	0.001	0.001	0.000	0.000	0.000
213	A	213	ILE	0	0.016	0.010	34.261	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.004	0.008	37.440	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.729	-0.824	34.353	-0.004	-0.004	0.000	0.000	0.000
216	A	216	ALA	0	-0.064	-0.035	37.886	0.000	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.071	0.030	39.342	0.000	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.010	-0.002	41.591	0.000	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.040	0.011	38.631	-0.001	-0.001	0.000	0.000	0.000
220	A	220	LYS	1	0.888	0.979	39.631	-0.006	-0.006	0.000	0.000	0.000
221	A	221	GLY	0	0.023	0.032	44.631	0.001	0.001	0.000	0.000	0.000
222	A	222	GLU	-1	-0.842	-0.922	44.987	0.006	0.006	0.000	0.000	0.000
223	A	223	THR	0	0.003	0.000	44.022	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.003	-0.002	47.103	0.000	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.010	-0.003	46.378	-0.001	-0.001	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.010	40.527	0.001	0.001	0.000	0.000	0.000
227	A	227	ILE	0	0.003	0.005	39.205	-0.001	-0.001	0.000	0.000	0.000
228	A	228	ASN	0	0.031	-0.012	35.233	-0.002	-0.002	0.000	0.000	0.000
229	A	229	GLY	0	0.038	0.024	35.322	-0.001	-0.001	0.000	0.000	0.000
230	A	230	PRO	0	0.021	0.007	35.103	0.002	0.002	0.000	0.000	0.000
231	A	231	TRP	0	0.057	0.043	31.659	-0.001	-0.001	0.000	0.000	0.000
232	A	232	ALA	0	-0.042	-0.011	33.611	0.003	0.003	0.000	0.000	0.000
233	A	233	TRP	0	0.029	0.001	35.812	0.003	0.003	0.000	0.000	0.000
234	A	234	SER	0	0.022	0.037	34.945	0.003	0.003	0.000	0.000	0.000
235	A	235	ASN	0	-0.024	-0.042	33.392	0.002	0.002	0.000	0.000	0.000
236	A	236	ILE	0	-0.019	0.003	37.496	0.002	0.002	0.000	0.000	0.000
237	A	237	ASP	-1	-0.721	-0.798	40.310	-0.011	-0.011	0.000	0.000	0.000
238	A	238	THR	0	-0.051	-0.015	38.849	0.002	0.002	0.000	0.000	0.000
239	A	239	SER	0	-0.070	-0.039	41.141	0.001	0.001	0.000	0.000	0.000
240	A	240	LYS	1	0.822	0.921	43.000	0.003	0.003	0.000	0.000	0.000
241	A	241	VAL	0	-0.014	0.019	45.284	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.016	-0.012	46.875	-0.002	-0.002	0.000	0.000	0.000
243	A	243	TYR	0	-0.024	-0.030	42.529	-0.001	-0.001	0.000	0.000	0.000
244	A	244	GLY	0	-0.014	-0.002	47.440	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.025	0.011	42.668	0.000	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.009	-0.020	45.566	-0.001	-0.001	0.000	0.000	0.000
247	A	247	VAL	0	0.026	0.020	45.777	-0.001	-0.001	0.000	0.000	0.000
248	A	248	LEU	0	-0.002	-0.004	41.993	0.002	0.002	0.000	0.000	0.000
249	A	249	PRO	0	0.010	0.025	46.515	0.000	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.017	0.032	48.445	-0.001	-0.001	0.000	0.000	0.000
251	A	251	PHE	0	-0.005	-0.010	49.075	0.001	0.001	0.000	0.000	0.000
252	A	252	LYS	1	0.930	0.976	51.090	0.014	0.014	0.000	0.000	0.000
253	A	253	GLY	0	0.002	0.007	54.171	0.000	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.039	0.060	50.627	-0.001	-0.001	0.000	0.000	0.000
255	A	255	PRO	0	0.022	0.013	48.140	0.001	0.001	0.000	0.000	0.000
256	A	256	SER	0	0.017	-0.003	44.407	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.852	0.946	43.123	0.030	0.030	0.000	0.000	0.000
258	A	258	PRO	0	0.021	0.020	38.880	-0.001	-0.001	0.000	0.000	0.000
259	A	259	PHE	0	-0.002	-0.013	35.017	-0.002	-0.002	0.000	0.000	0.000
260	A	260	VAL	0	-0.008	0.001	35.767	0.001	0.001	0.000	0.000	0.000
261	A	261	GLY	0	0.027	0.008	31.751	-0.004	-0.004	0.000	0.000	0.000
262	A	262	VAL	0	-0.019	-0.016	30.379	0.004	0.004	0.000	0.000	0.000
263	A	263	LEU	0	-0.024	0.017	25.594	-0.008	-0.008	0.000	0.000	0.000
264	A	264	SER	0	0.012	-0.023	25.829	0.002	0.002	0.000	0.000	0.000
265	A	265	ALA	0	0.002	0.007	22.381	-0.002	-0.002	0.000	0.000	0.000
266	A	266	GLY	0	0.001	0.002	20.718	0.001	0.001	0.000	0.000	0.000
267	A	267	ILE	0	-0.001	-0.013	17.232	-0.006	-0.006	0.000	0.000	0.000
268	A	268	ASN	0	0.027	0.016	10.980	-0.008	-0.008	0.000	0.000	0.000
269	A	269	ALA	0	-0.021	-0.020	14.998	-0.019	-0.019	0.000	0.000	0.000
270	A	270	ALA	0	0.008	0.007	10.297	0.004	0.004	0.000	0.000	0.000
271	A	271	SER	0	-0.042	-0.037	10.982	-0.140	-0.140	0.000	0.000	0.000
272	A	272	PRO	0	-0.013	0.003	10.206	0.076	0.076	0.000	0.000	0.000
273	A	273	ASN	0	0.017	-0.005	12.107	0.103	0.103	0.000	0.000	0.000
274	A	274	LYS	1	0.863	0.931	15.551	0.433	0.433	0.000	0.000	0.000
275	A	275	GLU	-1	-0.860	-0.932	18.206	-0.183	-0.183	0.000	0.000	0.000
276	A	276	LEU	0	0.036	0.023	16.497	0.025	0.025	0.000	0.000	0.000
277	A	277	ALA	0	0.013	-0.001	18.131	0.022	0.022	0.000	0.000	0.000
278	A	278	LYS	1	0.816	0.916	20.079	0.153	0.153	0.000	0.000	0.000
279	A	279	GLU	-1	-0.752	-0.840	23.249	-0.083	-0.083	0.000	0.000	0.000
280	A	280	PHE	0	-0.004	0.003	22.055	0.013	0.013	0.000	0.000	0.000
281	A	281	LEU	0	-0.002	-0.013	21.517	0.013	0.013	0.000	0.000	0.000
282	A	282	GLU	-1	-0.750	-0.834	25.198	-0.102	-0.102	0.000	0.000	0.000
283	A	283	ASN	0	-0.016	-0.031	27.746	0.013	0.013	0.000	0.000	0.000
284	A	284	TYR	0	-0.039	-0.001	26.415	0.005	0.005	0.000	0.000	0.000
285	A	285	LEU	0	-0.027	-0.011	25.084	0.007	0.007	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.011	28.050	0.007	0.007	0.000	0.000	0.000
287	A	287	THR	0	-0.043	-0.013	30.579	0.003	0.003	0.000	0.000	0.000
288	A	288	ASP	-1	-0.816	-0.895	33.431	-0.043	-0.043	0.000	0.000	0.000
289	A	289	GLU	-1	-0.871	-0.942	34.192	-0.040	-0.040	0.000	0.000	0.000
290	A	290	GLY	0	-0.003	0.007	30.614	0.003	0.003	0.000	0.000	0.000
291	A	291	LEU	0	0.004	-0.013	30.256	0.001	0.001	0.000	0.000	0.000
292	A	292	GLU	-1	-0.874	-0.923	32.296	-0.025	-0.025	0.000	0.000	0.000
293	A	293	ALA	0	-0.020	-0.004	30.644	0.004	0.004	0.000	0.000	0.000
294	A	294	VAL	0	-0.006	-0.007	27.891	0.003	0.003	0.000	0.000	0.000
295	A	295	ASN	0	0.048	0.020	30.453	0.002	0.002	0.000	0.000	0.000
296	A	296	LYS	1	0.899	0.961	33.755	0.027	0.027	0.000	0.000	0.000
297	A	297	ASP	-1	-0.823	-0.874	29.091	-0.015	-0.015	0.000	0.000	0.000
298	A	298	LYS	1	0.804	0.873	30.190	0.016	0.016	0.000	0.000	0.000
299	A	299	PRO	0	0.015	0.025	32.472	-0.004	-0.004	0.000	0.000	0.000
300	A	300	LEU	0	0.027	0.006	29.618	-0.001	-0.001	0.000	0.000	0.000
301	A	301	GLY	0	-0.032	-0.011	33.213	-0.002	-0.002	0.000	0.000	0.000
302	A	302	ALA	0	0.018	0.017	36.244	0.001	0.001	0.000	0.000	0.000
303	A	303	VAL	0	-0.002	0.011	33.879	-0.004	-0.004	0.000	0.000	0.000
304	A	304	ALA	0	0.010	-0.020	32.854	0.002	0.002	0.000	0.000	0.000
305	A	305	LEU	0	-0.045	-0.007	33.980	-0.001	-0.001	0.000	0.000	0.000
306	A	306	LYS	1	0.834	0.891	35.828	0.055	0.055	0.000	0.000	0.000
307	A	307	SER	0	0.009	-0.018	38.592	0.001	0.001	0.000	0.000	0.000
308	A	308	TYR	0	0.039	0.005	35.615	0.002	0.002	0.000	0.000	0.000
309	A	309	GLU	-1	-0.776	-0.891	38.807	-0.035	-0.035	0.000	0.000	0.000
310	A	310	GLU	-1	-0.945	-0.961	40.181	-0.034	-0.034	0.000	0.000	0.000
311	A	311	GLU	-1	-0.909	-0.955	41.697	-0.023	-0.023	0.000	0.000	0.000
312	A	312	LEU	0	-0.030	-0.015	37.163	0.002	0.002	0.000	0.000	0.000
313	A	313	ALA	0	0.003	0.004	41.812	0.002	0.002	0.000	0.000	0.000
314	A	314	LYS	1	0.862	0.949	44.294	0.026	0.026	0.000	0.000	0.000
315	A	315	ASP	-1	-0.741	-0.805	42.772	-0.019	-0.019	0.000	0.000	0.000
316	A	316	PRO	0	0.020	0.004	45.310	-0.001	-0.001	0.000	0.000	0.000
317	A	317	ARG	1	0.814	0.880	40.913	0.019	0.019	0.000	0.000	0.000
318	A	318	ILE	0	0.007	0.022	39.081	-0.001	-0.001	0.000	0.000	0.000
319	A	319	ALA	0	0.019	0.008	42.524	-0.001	-0.001	0.000	0.000	0.000
320	A	320	ALA	0	-0.005	-0.001	44.730	-0.001	-0.001	0.000	0.000	0.000
321	A	321	THR	0	-0.008	-0.010	38.599	-0.001	-0.001	0.000	0.000	0.000
322	A	322	MET	0	0.010	-0.003	40.862	-0.002	-0.002	0.000	0.000	0.000
323	A	323	GLU	-1	-0.911	-0.938	42.962	-0.023	-0.023	0.000	0.000	0.000
324	A	324	ASN	0	-0.003	-0.016	42.441	0.001	0.001	0.000	0.000	0.000
325	A	325	ALA	0	-0.001	-0.009	40.084	-0.001	-0.001	0.000	0.000	0.000
326	A	326	GLN	0	-0.027	0.014	41.441	-0.001	-0.001	0.000	0.000	0.000
327	A	327	LYS	1	0.853	0.929	44.427	0.022	0.022	0.000	0.000	0.000
328	A	328	GLY	0	0.013	0.019	41.509	0.001	0.001	0.000	0.000	0.000
329	A	329	GLU	-1	-0.895	-0.920	39.518	-0.040	-0.040	0.000	0.000	0.000
330	A	330	ILE	0	0.001	0.015	34.886	-0.001	-0.001	0.000	0.000	0.000
331	A	331	MET	0	-0.056	0.003	30.733	0.001	0.001	0.000	0.000	0.000
332	A	332	PRO	0	0.038	0.024	33.009	-0.004	-0.004	0.000	0.000	0.000
333	A	333	ASN	0	0.008	0.010	28.391	0.002	0.002	0.000	0.000	0.000
334	A	334	ILE	0	-0.015	0.006	28.255	-0.008	-0.008	0.000	0.000	0.000
335	A	335	PRO	0	0.043	0.018	26.148	0.003	0.003	0.000	0.000	0.000
336	A	336	GLN	0	-0.036	-0.017	27.254	-0.005	-0.005	0.000	0.000	0.000
337	A	337	MET	0	0.028	0.019	28.629	0.008	0.008	0.000	0.000	0.000
338	A	338	SER	0	0.005	0.024	24.224	0.009	0.009	0.000	0.000	0.000
339	A	339	ALA	0	0.030	0.008	27.100	0.007	0.007	0.000	0.000	0.000
340	A	340	PHE	0	-0.002	0.000	29.446	0.006	0.006	0.000	0.000	0.000
341	A	341	TRP	0	0.036	0.005	28.963	0.008	0.008	0.000	0.000	0.000
342	A	342	TYR	0	0.021	0.033	27.134	0.006	0.006	0.000	0.000	0.000
343	A	343	ALA	0	-0.021	0.005	29.849	0.006	0.006	0.000	0.000	0.000
344	A	344	VAL	0	0.026	-0.001	33.315	0.004	0.004	0.000	0.000	0.000
345	A	345	ARG	1	0.871	0.919	29.543	0.016	0.016	0.000	0.000	0.000
346	A	346	THR	0	-0.012	0.003	32.131	0.005	0.005	0.000	0.000	0.000
347	A	347	ALA	0	0.002	0.008	34.228	0.003	0.003	0.000	0.000	0.000
348	A	348	VAL	0	-0.012	-0.011	36.631	0.002	0.002	0.000	0.000	0.000
349	A	349	ILE	0	-0.011	0.018	32.777	0.002	0.002	0.000	0.000	0.000
350	A	350	ASN	0	0.000	-0.009	36.757	0.004	0.004	0.000	0.000	0.000
351	A	351	ALA	0	0.000	0.009	38.951	0.002	0.002	0.000	0.000	0.000
352	A	352	ALA	0	-0.013	0.002	40.038	0.001	0.001	0.000	0.000	0.000
353	A	353	SER	0	-0.030	-0.035	39.493	0.002	0.002	0.000	0.000	0.000
354	A	354	GLY	0	-0.030	-0.005	41.616	0.002	0.002	0.000	0.000	0.000
355	A	355	ARG	1	0.865	0.939	35.748	0.000	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.031	-0.009	39.368	-0.001	-0.001	0.000	0.000	0.000
357	A	357	THR	0	0.037	0.015	43.254	0.000	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.024	-0.006	44.301	-0.001	-0.001	0.000	0.000	0.000
359	A	359	ASP	-1	-0.816	-0.899	44.390	-0.014	-0.014	0.000	0.000	0.000
360	A	360	GLU	-1	-0.787	-0.854	43.734	-0.008	-0.008	0.000	0.000	0.000
361	A	361	ALA	0	0.008	0.024	40.201	-0.001	-0.001	0.000	0.000	0.000
362	A	362	LEU	0	0.054	0.007	39.886	-0.002	-0.002	0.000	0.000	0.000
363	A	363	LYS	1	0.950	1.010	41.310	0.019	0.019	0.000	0.000	0.000
364	A	364	ASP	-1	-0.786	-0.883	37.876	-0.017	-0.017	0.000	0.000	0.000
365	A	365	ALA	0	0.029	0.014	36.646	-0.003	-0.003	0.000	0.000	0.000
366	A	366	GLN	0	-0.029	-0.023	36.991	-0.003	-0.003	0.000	0.000	0.000
367	A	367	THR	0	-0.008	0.030	37.259	-0.003	-0.003	0.000	0.000	0.000
368	A	368	ASN	0	0.015	0.008	32.219	-0.001	-0.001	0.000	0.000	0.000
369	A	369	SER	0	0.031	0.013	33.418	-0.005	-0.005	0.000	0.000	0.000
370	A	370	SER	0	-0.005	0.009	34.553	-0.004	-0.004	0.000	0.000	0.000
371	A	371	SER	0	-0.047	0.006	33.539	-0.002	-0.002	0.000	0.000	0.000
372	A	372	LYS	1	0.891	0.941	29.768	0.077	0.077	0.000	0.000	0.000
373	A	373	ALA	0	0.014	0.003	26.639	0.001	0.001	0.000	0.000	0.000
374	A	374	NME	0	-0.012	0.005	25.332	-0.006	-0.006	0.000	0.000	0.000
375	A	381	ACE	0	0.068	0.025	10.881	-0.017	-0.017	0.000	0.000	0.000
376	A	382	GLU	-1	-0.835	-0.910	11.553	0.067	0.067	0.000	0.000	0.000
377	A	383	LYS	1	1.007	0.995	14.667	0.111	0.111	0.000	0.000	0.000
378	A	384	THR	0	0.038	0.014	17.100	0.001	0.001	0.000	0.000	0.000
379	A	385	LYS	1	0.853	0.925	16.642	-0.014	-0.014	0.000	0.000	0.000
380	A	386	GLN	0	0.017	-0.002	18.485	0.015	0.015	0.000	0.000	0.000
381	A	387	GLY	0	0.025	0.013	20.277	0.001	0.001	0.000	0.000	0.000
382	A	388	VAL	0	0.002	-0.002	22.229	0.002	0.002	0.000	0.000	0.000
383	A	389	ALA	0	-0.001	0.005	22.436	0.003	0.003	0.000	0.000	0.000
384	A	390	GLU	-1	-0.865	-0.921	24.330	-0.033	-0.033	0.000	0.000	0.000
385	A	391	ALA	0	-0.023	-0.013	26.612	0.001	0.001	0.000	0.000	0.000
386	A	392	ALA	0	0.028	0.014	27.273	0.002	0.002	0.000	0.000	0.000
387	A	393	GLY	0	-0.010	0.007	28.374	0.001	0.001	0.000	0.000	0.000
388	A	394	LYS	1	0.910	0.943	29.206	0.018	0.018	0.000	0.000	0.000
389	A	395	THR	0	-0.072	-0.033	32.220	0.001	0.001	0.000	0.000	0.000
390	A	396	LYS	1	0.907	0.950	31.074	-0.014	-0.014	0.000	0.000	0.000
391	A	397	GLU	-1	-0.896	-0.928	34.213	-0.011	-0.011	0.000	0.000	0.000
392	A	398	GLY	0	0.012	-0.002	36.482	0.001	0.001	0.000	0.000	0.000
393	A	399	VAL	0	-0.013	-0.014	39.694	0.001	0.001	0.000	0.000	0.000
394	A	400	LEU	0	-0.057	0.001	37.811	0.002	0.002	0.000	0.000	0.000
395	A	401	TYR	0	-0.036	-0.006	37.849	0.000	0.000	0.000	0.000	0.000
396	A	402	VAL	0	-0.004	-0.013	32.963	0.000	0.000	0.000	0.000	0.000
397	A	403	GLY	0	-0.019	0.007	36.163	0.002	0.002	0.000	0.000	0.000
398	A	404	SER	-1	-0.888	-0.946	37.957	0.021	0.021	0.000	0.000	0.000
399	A	5044	MAL	0	-0.092	-0.095	27.160	0.003	0.003	0.000	0.000	0.000
400	A	1	GOL	0	0.020	0.023	42.498	-0.001	-0.001	0.000	0.000	0.000
401	A	405	GOL	0	-0.003	0.000	51.603	0.000	0.000	0.000	0.000	0.000
402	A	406	GOL	0	-0.032	-0.011	49.361	0.001	0.001	0.000	0.000	0.000
403	A	407	SO4	-2	-1.729	-1.829	16.539	0.107	0.107	0.000	0.000	0.000
404	A	408	SO4	-2	-1.859	-1.942	32.539	-0.049	-0.049	0.000	0.000	0.000
405	A	409	SO4	-2	-1.705	-1.836	28.998	-0.012	-0.012	0.000	0.000	0.000
406	A	410	GOL	0	0.014	0.011	34.853	0.004	0.004	0.000	0.000	0.000
407	A	411	GOL	0	-0.005	0.020	22.893	-0.002	-0.002	0.000	0.000	0.000
408	A	412	GOL	0	-0.008	0.007	29.258	0.001	0.001	0.000	0.000	0.000
409	A	413	HOH	0	-0.034	-0.034	36.572	0.001	0.001	0.000	0.000	0.000
410	A	414	HOH	0	0.011	0.009	39.176	0.001	0.001	0.000	0.000	0.000
411	A	415	HOH	0	-0.028	-0.029	30.619	0.000	0.000	0.000	0.000	0.000
412	A	416	HOH	0	-0.016	-0.011	46.668	0.000	0.000	0.000	0.000	0.000
413	A	417	HOH	0	-0.005	-0.009	31.146	0.001	0.001	0.000	0.000	0.000
414	A	419	HOH	0	-0.010	-0.006	46.032	0.000	0.000	0.000	0.000	0.000
415	A	420	HOH	0	-0.025	-0.019	53.672	0.000	0.000	0.000	0.000	0.000
416	A	421	HOH	0	-0.006	-0.012	37.806	0.000	0.000	0.000	0.000	0.000
417	A	422	HOH	0	-0.002	0.000	45.380	0.001	0.001	0.000	0.000	0.000
418	A	423	HOH	0	-0.025	-0.024	23.196	0.003	0.003	0.000	0.000	0.000
419	A	424	HOH	0	-0.029	-0.018	41.313	0.000	0.000	0.000	0.000	0.000
420	A	425	HOH	0	0.018	-0.006	47.490	0.000	0.000	0.000	0.000	0.000
421	A	426	HOH	0	-0.021	-0.014	37.767	0.001	0.001	0.000	0.000	0.000
422	A	427	HOH	0	-0.019	-0.022	30.950	0.000	0.000	0.000	0.000	0.000
423	A	428	HOH	0	-0.010	-0.003	36.942	0.000	0.000	0.000	0.000	0.000
424	A	429	HOH	0	-0.010	-0.009	43.292	0.000	0.000	0.000	0.000	0.000
425	A	430	HOH	0	-0.008	-0.009	52.097	0.000	0.000	0.000	0.000	0.000
426	A	431	HOH	0	0.002	0.011	35.411	0.000	0.000	0.000	0.000	0.000
427	A	432	HOH	0	0.044	0.019	30.081	0.000	0.000	0.000	0.000	0.000
428	A	433	HOH	0	0.002	0.005	21.340	0.010	0.010	0.000	0.000	0.000
429	A	434	HOH	0	-0.005	-0.009	56.528	0.000	0.000	0.000	0.000	0.000
430	A	435	HOH	0	-0.006	-0.018	39.526	0.001	0.001	0.000	0.000	0.000
431	A	436	HOH	0	-0.012	-0.007	36.323	0.000	0.000	0.000	0.000	0.000
432	A	437	HOH	0	-0.010	-0.015	29.927	-0.001	-0.001	0.000	0.000	0.000
433	A	438	HOH	0	-0.059	-0.045	40.591	0.001	0.001	0.000	0.000	0.000
434	A	439	HOH	0	0.009	-0.003	33.746	0.001	0.001	0.000	0.000	0.000
435	A	440	HOH	0	0.010	0.006	30.223	-0.002	-0.002	0.000	0.000	0.000
436	A	441	HOH	0	-0.004	-0.018	35.727	0.001	0.001	0.000	0.000	0.000
437	A	442	HOH	0	-0.006	-0.015	36.739	0.001	0.001	0.000	0.000	0.000
438	A	443	HOH	0	-0.043	-0.031	50.502	0.000	0.000	0.000	0.000	0.000
439	A	444	HOH	0	-0.028	-0.027	48.371	0.000	0.000	0.000	0.000	0.000
440	A	445	HOH	0	0.029	0.016	48.956	0.000	0.000	0.000	0.000	0.000
441	A	446	HOH	0	-0.033	-0.031	21.226	-0.004	-0.004	0.000	0.000	0.000
442	A	447	HOH	0	0.005	0.020	33.509	-0.001	-0.001	0.000	0.000	0.000
443	A	448	HOH	0	-0.030	-0.033	45.024	0.000	0.000	0.000	0.000	0.000
444	A	449	HOH	0	-0.025	-0.032	36.092	0.000	0.000	0.000	0.000	0.000
445	A	450	HOH	0	0.034	0.001	41.027	0.001	0.001	0.000	0.000	0.000
446	A	451	HOH	0	-0.038	-0.029	50.774	0.000	0.000	0.000	0.000	0.000
447	A	452	HOH	0	-0.036	-0.023	38.523	0.001	0.001	0.000	0.000	0.000
448	A	453	HOH	0	0.003	-0.011	42.411	0.000	0.000	0.000	0.000	0.000
449	A	454	HOH	0	0.040	0.028	21.307	0.000	0.000	0.000	0.000	0.000
450	A	456	HOH	0	0.026	0.015	21.251	-0.007	-0.007	0.000	0.000	0.000
451	A	457	HOH	0	0.036	0.022	37.753	0.001	0.001	0.000	0.000	0.000
452	A	459	HOH	0	-0.055	-0.039	44.778	0.000	0.000	0.000	0.000	0.000
453	A	460	HOH	0	0.024	0.006	20.774	-0.003	-0.003	0.000	0.000	0.000
454	A	461	HOH	0	-0.024	-0.023	44.651	0.000	0.000	0.000	0.000	0.000
455	A	462	HOH	0	-0.049	-0.027	51.484	0.000	0.000	0.000	0.000	0.000
456	A	463	HOH	0	-0.038	-0.028	44.405	0.000	0.000	0.000	0.000	0.000
457	A	464	HOH	0	-0.030	-0.018	34.447	0.001	0.001	0.000	0.000	0.000
458	A	466	HOH	0	-0.018	-0.019	29.064	0.002	0.002	0.000	0.000	0.000
459	A	467	HOH	0	-0.006	-0.004	16.368	0.007	0.007	0.000	0.000	0.000
460	A	468	HOH	0	0.022	0.023	39.493	-0.001	-0.001	0.000	0.000	0.000
461	A	469	HOH	0	-0.035	-0.040	26.401	-0.004	-0.004	0.000	0.000	0.000
462	A	470	HOH	0	-0.069	-0.049	18.352	-0.001	-0.001	0.000	0.000	0.000
463	A	472	HOH	0	0.010	0.005	50.401	0.000	0.000	0.000	0.000	0.000
464	A	473	HOH	0	-0.001	-0.012	30.858	-0.001	-0.001	0.000	0.000	0.000
465	A	474	HOH	0	0.029	0.017	50.217	0.000	0.000	0.000	0.000	0.000
466	A	475	HOH	0	-0.028	-0.021	31.252	0.001	0.001	0.000	0.000	0.000
467	A	476	HOH	0	-0.037	-0.030	27.353	0.001	0.001	0.000	0.000	0.000
468	A	477	HOH	0	-0.045	-0.025	50.920	0.000	0.000	0.000	0.000	0.000
469	A	478	HOH	0	0.011	0.015	37.163	0.001	0.001	0.000	0.000	0.000
470	A	479	HOH	0	-0.033	-0.030	38.202	0.000	0.000	0.000	0.000	0.000
471	A	480	HOH	0	0.011	0.012	49.806	0.000	0.000	0.000	0.000	0.000
472	A	481	HOH	0	-0.066	-0.048	29.270	0.001	0.001	0.000	0.000	0.000
473	A	482	HOH	0	-0.022	-0.022	31.358	-0.001	-0.001	0.000	0.000	0.000
474	A	483	HOH	0	-0.009	-0.014	41.247	0.000	0.000	0.000	0.000	0.000
475	A	484	HOH	0	-0.023	-0.021	56.797	0.000	0.000	0.000	0.000	0.000
476	A	485	HOH	0	0.002	-0.007	36.634	0.000	0.000	0.000	0.000	0.000
477	A	487	HOH	0	0.013	0.008	43.237	0.000	0.000	0.000	0.000	0.000
478	A	488	HOH	0	0.017	0.011	20.320	-0.001	-0.001	0.000	0.000	0.000
479	A	489	HOH	0	-0.011	-0.015	39.083	-0.001	-0.001	0.000	0.000	0.000
480	A	490	HOH	0	-0.053	-0.030	31.889	0.001	0.001	0.000	0.000	0.000
481	A	492	HOH	0	-0.004	0.008	37.552	0.000	0.000	0.000	0.000	0.000
482	A	493	HOH	0	0.001	0.002	18.847	-0.008	-0.008	0.000	0.000	0.000
483	A	494	HOH	0	-0.042	-0.030	42.361	0.000	0.000	0.000	0.000	0.000
484	A	495	HOH	0	-0.040	-0.028	46.817	0.001	0.001	0.000	0.000	0.000
485	A	496	HOH	0	0.027	0.028	43.608	0.000	0.000	0.000	0.000	0.000
486	A	497	HOH	0	-0.038	-0.021	50.597	0.000	0.000	0.000	0.000	0.000
487	A	498	HOH	0	-0.047	-0.031	58.273	0.000	0.000	0.000	0.000	0.000
488	A	499	HOH	0	-0.048	-0.030	25.968	-0.002	-0.002	0.000	0.000	0.000
489	A	500	HOH	0	-0.007	-0.005	23.016	0.005	0.005	0.000	0.000	0.000
490	A	501	HOH	0	-0.030	-0.020	28.633	0.002	0.002	0.000	0.000	0.000
491	A	502	HOH	0	0.008	-0.004	23.597	0.002	0.002	0.000	0.000	0.000
492	A	503	HOH	0	-0.013	-0.002	21.119	-0.002	-0.002	0.000	0.000	0.000
493	A	504	HOH	0	0.005	-0.001	45.703	0.001	0.001	0.000	0.000	0.000
494	A	505	HOH	0	0.002	0.020	37.886	-0.001	-0.001	0.000	0.000	0.000
495	A	506	HOH	0	0.002	-0.006	29.709	0.001	0.001	0.000	0.000	0.000
496	A	507	HOH	0	-0.075	-0.085	25.886	-0.002	-0.002	0.000	0.000	0.000
497	A	508	HOH	0	-0.016	-0.014	36.868	0.000	0.000	0.000	0.000	0.000
498	A	509	HOH	0	-0.021	-0.022	56.934	0.000	0.000	0.000	0.000	0.000
499	A	510	HOH	0	-0.009	-0.013	19.213	0.002	0.002	0.000	0.000	0.000
500	A	511	HOH	0	0.026	0.038	13.801	0.017	0.017	0.000	0.000	0.000
501	A	512	HOH	0	-0.003	-0.006	20.997	0.001	0.001	0.000	0.000	0.000
502	A	513	HOH	0	-0.030	-0.039	39.158	-0.001	-0.001	0.000	0.000	0.000
503	A	514	HOH	0	-0.069	-0.060	45.875	0.000	0.000	0.000	0.000	0.000
504	A	515	HOH	0	-0.003	0.005	41.924	-0.001	-0.001	0.000	0.000	0.000
505	A	517	HOH	0	-0.011	-0.010	11.192	0.004	0.004	0.000	0.000	0.000
506	A	518	HOH	0	-0.007	-0.017	40.936	0.000	0.000	0.000	0.000	0.000
507	A	519	HOH	0	-0.001	-0.005	38.804	0.000	0.000	0.000	0.000	0.000
508	A	520	HOH	0	-0.079	-0.045	19.896	0.003	0.003	0.000	0.000	0.000
509	A	521	HOH	0	-0.050	-0.039	28.086	0.003	0.003	0.000	0.000	0.000
510	A	522	HOH	0	0.002	0.002	32.153	-0.001	-0.001	0.000	0.000	0.000
511	A	523	HOH	0	-0.037	-0.041	28.440	0.002	0.002	0.000	0.000	0.000
512	A	524	HOH	0	0.009	-0.001	38.082	-0.001	-0.001	0.000	0.000	0.000
513	A	526	HOH	0	0.019	0.012	18.020	-0.007	-0.007	0.000	0.000	0.000
514	A	527	HOH	0	0.005	0.013	46.662	0.000	0.000	0.000	0.000	0.000
515	A	528	HOH	0	0.007	0.005	47.019	0.000	0.000	0.000	0.000	0.000
516	A	529	HOH	0	-0.045	-0.032	16.973	0.011	0.011	0.000	0.000	0.000
517	A	530	HOH	0	-0.023	-0.024	39.891	0.000	0.000	0.000	0.000	0.000
518	A	531	HOH	0	-0.035	-0.026	30.821	0.003	0.003	0.000	0.000	0.000
519	A	532	HOH	0	-0.016	-0.015	30.892	0.001	0.001	0.000	0.000	0.000
520	A	533	HOH	0	0.009	0.006	56.262	0.000	0.000	0.000	0.000	0.000
521	A	534	HOH	0	-0.059	-0.048	32.482	0.001	0.001	0.000	0.000	0.000
522	A	535	HOH	0	-0.024	-0.009	17.595	-0.001	-0.001	0.000	0.000	0.000
523	A	536	HOH	0	-0.037	-0.035	12.197	0.020	0.020	0.000	0.000	0.000
524	A	537	HOH	0	0.024	0.013	35.569	0.000	0.000	0.000	0.000	0.000
525	A	538	HOH	0	0.001	-0.003	36.261	0.000	0.000	0.000	0.000	0.000
526	A	539	HOH	0	-0.013	-0.014	15.368	0.016	0.016	0.000	0.000	0.000
527	A	540	HOH	0	0.016	0.002	39.301	0.000	0.000	0.000	0.000	0.000
528	A	541	HOH	0	-0.051	-0.056	36.000	-0.001	-0.001	0.000	0.000	0.000
529	A	542	HOH	0	-0.070	-0.052	36.422	0.000	0.000	0.000	0.000	0.000
530	A	543	HOH	0	-0.046	-0.027	22.374	0.003	0.003	0.000	0.000	0.000
531	A	544	HOH	0	0.015	-0.001	31.158	0.000	0.000	0.000	0.000	0.000
532	A	546	HOH	0	-0.022	-0.015	42.948	0.000	0.000	0.000	0.000	0.000
533	A	548	HOH	0	0.021	0.012	44.412	0.000	0.000	0.000	0.000	0.000
534	A	549	HOH	0	-0.009	0.010	27.985	0.001	0.001	0.000	0.000	0.000
535	A	551	HOH	0	-0.030	-0.024	42.350	-0.001	-0.001	0.000	0.000	0.000
536	A	552	HOH	0	-0.068	-0.044	34.596	0.001	0.001	0.000	0.000	0.000
537	A	553	HOH	0	0.001	-0.022	21.299	0.000	0.000	0.000	0.000	0.000
538	A	555	HOH	0	-0.017	-0.017	25.612	-0.001	-0.001	0.000	0.000	0.000
539	A	556	HOH	0	0.000	0.004	42.387	0.000	0.000	0.000	0.000	0.000
540	A	557	HOH	0	-0.019	-0.007	39.340	0.000	0.000	0.000	0.000	0.000
541	A	558	HOH	0	0.014	-0.008	49.401	0.000	0.000	0.000	0.000	0.000
542	A	560	HOH	0	0.005	0.010	25.811	0.000	0.000	0.000	0.000	0.000
543	A	562	HOH	0	-0.025	-0.021	21.608	-0.003	-0.003	0.000	0.000	0.000
544	A	563	HOH	0	-0.042	-0.039	56.885	0.000	0.000	0.000	0.000	0.000
545	A	564	HOH	0	-0.046	-0.023	49.772	0.000	0.000	0.000	0.000	0.000
546	A	565	HOH	0	0.024	0.010	37.285	-0.002	-0.002	0.000	0.000	0.000
547	A	566	HOH	0	-0.044	-0.025	17.201	0.003	0.003	0.000	0.000	0.000
548	A	567	HOH	0	-0.004	-0.012	31.681	0.000	0.000	0.000	0.000	0.000
549	A	568	HOH	0	-0.045	-0.030	45.741	0.000	0.000	0.000	0.000	0.000
550	A	569	HOH	0	-0.045	-0.035	55.169	0.000	0.000	0.000	0.000	0.000
551	A	571	HOH	0	-0.038	-0.030	59.345	0.000	0.000	0.000	0.000	0.000
552	A	572	HOH	0	-0.034	-0.028	57.462	0.000	0.000	0.000	0.000	0.000
553	A	574	HOH	0	-0.048	-0.044	22.596	0.004	0.004	0.000	0.000	0.000
554	A	575	HOH	0	-0.052	-0.028	48.813	0.000	0.000	0.000	0.000	0.000
555	A	576	HOH	0	-0.067	-0.048	12.862	-0.037	-0.037	0.000	0.000	0.000
556	A	577	HOH	0	0.002	-0.007	40.522	-0.001	-0.001	0.000	0.000	0.000
557	A	578	HOH	0	0.006	-0.001	46.303	0.000	0.000	0.000	0.000	0.000
558	A	579	HOH	0	-0.047	-0.034	44.382	0.001	0.001	0.000	0.000	0.000
559	A	580	HOH	0	0.041	0.026	29.649	0.000	0.000	0.000	0.000	0.000
560	A	582	HOH	0	-0.031	-0.024	27.763	0.002	0.002	0.000	0.000	0.000
561	A	583	HOH	0	-0.027	-0.025	48.576	0.000	0.000	0.000	0.000	0.000
562	A	586	HOH	0	0.041	0.029	26.975	-0.004	-0.004	0.000	0.000	0.000
563	A	587	HOH	0	0.018	0.020	27.062	-0.003	-0.003	0.000	0.000	0.000
564	A	588	HOH	0	-0.077	-0.059	55.547	0.000	0.000	0.000	0.000	0.000
565	A	589	HOH	0	-0.023	-0.015	23.020	0.003	0.003	0.000	0.000	0.000
566	A	590	HOH	0	0.010	-0.005	30.422	0.002	0.002	0.000	0.000	0.000
567	A	592	HOH	0	-0.004	-0.005	39.985	0.001	0.001	0.000	0.000	0.000
568	A	593	HOH	0	-0.032	-0.025	35.159	0.001	0.001	0.000	0.000	0.000
569	A	595	HOH	0	0.005	0.008	53.552	0.000	0.000	0.000	0.000	0.000
570	A	596	HOH	0	-0.041	-0.035	34.387	0.000	0.000	0.000	0.000	0.000
571	A	597	HOH	0	0.016	0.012	49.965	0.000	0.000	0.000	0.000	0.000
572	A	599	HOH	0	-0.046	-0.044	20.199	-0.003	-0.003	0.000	0.000	0.000
573	A	600	HOH	0	-0.026	-0.028	51.235	0.000	0.000	0.000	0.000	0.000
574	A	601	HOH	0	-0.009	-0.006	56.338	0.000	0.000	0.000	0.000	0.000
575	A	602	HOH	0	-0.025	-0.017	35.650	0.002	0.002	0.000	0.000	0.000
576	A	603	HOH	0	0.024	0.072	25.395	-0.001	-0.001	0.000	0.000	0.000
577	A	604	HOH	0	-0.036	-0.024	47.267	0.001	0.001	0.000	0.000	0.000
578	A	605	HOH	0	-0.042	-0.039	41.577	0.000	0.000	0.000	0.000	0.000
579	A	606	HOH	0	-0.080	-0.056	49.792	0.000	0.000	0.000	0.000	0.000
580	A	608	HOH	0	-0.013	-0.014	37.034	0.000	0.000	0.000	0.000	0.000
581	A	609	HOH	0	-0.024	-0.025	20.248	0.001	0.001	0.000	0.000	0.000
582	A	611	HOH	0	0.004	-0.002	30.224	-0.004	-0.004	0.000	0.000	0.000
583	A	612	HOH	0	-0.039	-0.021	46.061	0.000	0.000	0.000	0.000	0.000
584	A	614	HOH	0	-0.015	-0.010	46.802	0.000	0.000	0.000	0.000	0.000
585	A	615	HOH	0	-0.026	-0.030	48.152	0.000	0.000	0.000	0.000	0.000
586	A	616	HOH	0	0.012	0.011	19.732	-0.016	-0.016	0.000	0.000	0.000
587	A	617	HOH	0	-0.007	-0.025	54.800	0.000	0.000	0.000	0.000	0.000
588	A	619	HOH	0	-0.057	-0.063	40.621	0.000	0.000	0.000	0.000	0.000
589	A	620	HOH	0	-0.034	-0.023	56.229	0.000	0.000	0.000	0.000	0.000
590	A	621	HOH	0	0.006	-0.008	26.601	0.004	0.004	0.000	0.000	0.000
591	A	622	HOH	0	-0.020	-0.012	43.441	0.000	0.000	0.000	0.000	0.000
592	A	623	HOH	0	-0.064	-0.057	35.573	0.001	0.001	0.000	0.000	0.000
593	A	624	HOH	0	-0.049	-0.043	34.011	-0.001	-0.001	0.000	0.000	0.000
594	A	628	HOH	0	-0.020	-0.024	38.259	0.001	0.001	0.000	0.000	0.000
595	A	629	HOH	0	-0.027	-0.008	28.827	0.001	0.001	0.000	0.000	0.000
596	A	631	HOH	0	-0.006	-0.004	44.548	0.000	0.000	0.000	0.000	0.000
597	A	632	HOH	0	0.021	0.013	31.278	-0.001	-0.001	0.000	0.000	0.000
598	A	633	HOH	0	0.001	0.003	38.006	0.000	0.000	0.000	0.000	0.000
599	A	634	HOH	0	0.016	0.018	33.096	0.001	0.001	0.000	0.000	0.000
600	A	635	HOH	0	0.017	0.014	26.654	-0.001	-0.001	0.000	0.000	0.000
601	A	636	HOH	0	-0.051	-0.040	33.280	0.001	0.001	0.000	0.000	0.000
602	A	637	HOH	0	-0.058	-0.039	16.362	-0.004	-0.004	0.000	0.000	0.000
603	A	638	HOH	0	-0.027	-0.012	30.550	0.001	0.001	0.000	0.000	0.000
604	A	639	HOH	0	-0.008	-0.011	43.755	0.000	0.000	0.000	0.000	0.000
605	A	640	HOH	0	0.054	0.026	36.786	-0.002	-0.002	0.000	0.000	0.000
606	A	642	HOH	0	-0.015	0.011	7.880	-0.114	-0.114	0.000	0.000	0.000
607	A	643	HOH	0	-0.041	-0.021	44.095	0.001	0.001	0.000	0.000	0.000
608	A	644	HOH	0	-0.029	-0.032	56.974	0.000	0.000	0.000	0.000	0.000
609	A	646	HOH	0	-0.039	-0.024	30.282	0.001	0.001	0.000	0.000	0.000
610	A	647	HOH	0	-0.013	-0.004	52.843	0.000	0.000	0.000	0.000	0.000
611	A	649	HOH	0	0.001	0.013	30.730	-0.003	-0.003	0.000	0.000	0.000
612	A	650	HOH	0	-0.028	-0.019	45.512	0.000	0.000	0.000	0.000	0.000
613	A	652	HOH	0	-0.033	-0.021	50.521	0.000	0.000	0.000	0.000	0.000
614	A	654	HOH	0	0.056	0.034	34.854	0.002	0.002	0.000	0.000	0.000
615	A	656	HOH	0	-0.054	-0.041	49.219	0.000	0.000	0.000	0.000	0.000
616	A	658	HOH	0	-0.061	-0.033	42.679	0.000	0.000	0.000	0.000	0.000
617	A	659	HOH	0	-0.011	-0.005	33.113	0.001	0.001	0.000	0.000	0.000
618	A	661	HOH	0	-0.071	-0.048	29.357	0.003	0.003	0.000	0.000	0.000
619	A	662	HOH	0	-0.064	-0.056	10.607	-0.023	-0.023	0.000	0.000	0.000
620	A	663	HOH	0	-0.030	-0.036	20.481	-0.009	-0.009	0.000	0.000	0.000
621	A	664	HOH	0	-0.036	-0.055	56.533	0.000	0.000	0.000	0.000	0.000
622	A	667	HOH	0	-0.017	-0.025	31.329	0.001	0.001	0.000	0.000	0.000
623	A	668	HOH	0	-0.031	-0.042	7.592	-0.048	-0.048	0.000	0.000	0.000
624	A	672	HOH	0	0.023	0.014	23.663	0.001	0.001	0.000	0.000	0.000
625	A	673	HOH	0	0.036	0.031	48.441	0.000	0.000	0.000	0.000	0.000
626	A	674	HOH	0	-0.012	-0.007	42.446	0.000	0.000	0.000	0.000	0.000
627	A	677	HOH	0	0.049	0.030	34.776	-0.001	-0.001	0.000	0.000	0.000
628	A	678	HOH	0	-0.009	-0.019	41.304	0.001	0.001	0.000	0.000	0.000
629	A	679	HOH	0	-0.013	-0.005	36.995	-0.001	-0.001	0.000	0.000	0.000
630	A	681	HOH	0	-0.056	-0.038	53.414	0.000	0.000	0.000	0.000	0.000
631	A	682	HOH	0	-0.040	-0.022	37.395	0.000	0.000	0.000	0.000	0.000
632	A	683	HOH	0	0.003	-0.009	31.441	0.001	0.001	0.000	0.000	0.000
633	A	684	HOH	0	-0.038	-0.031	27.506	-0.003	-0.003	0.000	0.000	0.000
634	A	685	HOH	0	-0.044	-0.035	23.913	-0.002	-0.002	0.000	0.000	0.000
635	A	686	HOH	0	-0.006	-0.016	28.007	-0.001	-0.001	0.000	0.000	0.000
636	A	688	HOH	0	-0.006	0.000	30.072	0.001	0.001	0.000	0.000	0.000
637	A	689	HOH	0	-0.023	-0.020	14.094	-0.011	-0.011	0.000	0.000	0.000
638	A	691	HOH	0	-0.028	-0.018	14.937	-0.017	-0.017	0.000	0.000	0.000
639	A	692	HOH	0	0.024	0.022	53.067	0.000	0.000	0.000	0.000	0.000
640	A	693	HOH	0	0.050	0.050	39.722	-0.001	-0.001	0.000	0.000	0.000
641	A	694	HOH	0	0.002	0.020	19.929	0.002	0.002	0.000	0.000	0.000
642	A	695	HOH	0	0.012	0.005	32.153	0.002	0.002	0.000	0.000	0.000
643	A	697	HOH	0	-0.003	-0.004	8.941	-0.037	-0.037	0.000	0.000	0.000
644	A	698	HOH	0	-0.038	-0.020	31.140	0.000	0.000	0.000	0.000	0.000
645	A	699	HOH	0	-0.011	-0.020	47.749	0.000	0.000	0.000	0.000	0.000
646	A	701	HOH	0	-0.034	-0.032	23.848	0.002	0.002	0.000	0.000	0.000
647	A	702	HOH	0	-0.046	-0.027	43.037	0.000	0.000	0.000	0.000	0.000
648	A	703	HOH	0	-0.001	0.006	32.404	0.003	0.003	0.000	0.000	0.000
649	A	705	HOH	0	-0.031	-0.018	44.166	0.001	0.001	0.000	0.000	0.000
650	A	707	HOH	0	0.001	-0.004	42.283	-0.001	-0.001	0.000	0.000	0.000
651	A	708	HOH	0	-0.034	-0.030	37.772	0.001	0.001	0.000	0.000	0.000
652	A	710	HOH	0	-0.027	-0.024	43.157	0.000	0.000	0.000	0.000	0.000
653	A	716	HOH	0	-0.061	-0.042	27.546	-0.001	-0.001	0.000	0.000	0.000
654	A	717	HOH	0	-0.052	-0.033	35.112	-0.002	-0.002	0.000	0.000	0.000
655	A	722	HOH	0	-0.003	0.000	46.491	0.000	0.000	0.000	0.000	0.000
656	A	723	HOH	0	-0.009	-0.009	4.721	0.319	0.335	-0.001	-0.001	-0.014
657	A	724	HOH	0	-0.036	-0.034	14.647	-0.005	-0.005	0.000	0.000	0.000
658	A	725	HOH	0	0.021	0.008	37.432	-0.001	-0.001	0.000	0.000	0.000
659	A	728	HOH	0	-0.004	-0.006	34.184	-0.002	-0.002	0.000	0.000	0.000
660	A	731	HOH	0	-0.047	-0.035	47.579	0.000	0.000	0.000	0.000	0.000
661	A	732	HOH	0	-0.014	-0.029	48.183	0.000	0.000	0.000	0.000	0.000
662	A	735	HOH	0	-0.056	-0.036	36.398	0.000	0.000	0.000	0.000	0.000
663	A	736	HOH	0	-0.010	-0.009	51.032	0.000	0.000	0.000	0.000	0.000
664	A	737	HOH	0	0.017	0.011	18.671	-0.003	-0.003	0.000	0.000	0.000
665	A	739	HOH	0	-0.048	-0.036	53.287	0.000	0.000	0.000	0.000	0.000
666	A	740	HOH	0	-0.024	-0.021	20.647	0.003	0.003	0.000	0.000	0.000
667	A	741	HOH	0	-0.090	-0.106	37.856	0.000	0.000	0.000	0.000	0.000
668	A	742	HOH	0	0.049	0.032	35.751	0.001	0.001	0.000	0.000	0.000
669	A	743	HOH	0	-0.005	-0.017	29.254	0.000	0.000	0.000	0.000	0.000
670	A	748	HOH	0	0.029	0.036	59.851	0.000	0.000	0.000	0.000	0.000
671	A	749	HOH	0	-0.048	-0.032	46.549	0.001	0.001	0.000	0.000	0.000
672	A	752	HOH	0	-0.015	-0.021	36.182	0.000	0.000	0.000	0.000	0.000
673	A	756	HOH	0	-0.054	-0.045	42.624	0.000	0.000	0.000	0.000	0.000
674	A	759	HOH	0	-0.032	-0.028	26.092	-0.001	-0.001	0.000	0.000	0.000
675	A	764	HOH	0	-0.040	-0.020	32.416	0.000	0.000	0.000	0.000	0.000
676	A	767	HOH	0	-0.036	-0.025	15.576	-0.002	-0.002	0.000	0.000	0.000
677	A	768	HOH	0	0.026	0.030	30.479	-0.001	-0.001	0.000	0.000	0.000
678	A	773	HOH	0	-0.009	-0.021	41.953	0.000	0.000	0.000	0.000	0.000
679	A	774	HOH	0	0.007	0.008	29.418	-0.002	-0.002	0.000	0.000	0.000
680	A	776	HOH	0	0.009	0.014	55.988	0.000	0.000	0.000	0.000	0.000
681	A	778	HOH	0	0.009	-0.016	34.042	0.000	0.000	0.000	0.000	0.000
682	A	780	HOH	0	-0.015	-0.021	54.948	0.000	0.000	0.000	0.000	0.000
683	A	782	HOH	0	-0.001	-0.012	15.441	-0.006	-0.006	0.000	0.000	0.000
684	A	783	HOH	0	-0.014	0.001	50.439	0.000	0.000	0.000	0.000	0.000
685	A	784	HOH	0	-0.038	-0.022	28.495	0.000	0.000	0.000	0.000	0.000
686	A	785	HOH	0	-0.047	-0.025	12.420	0.017	0.017	0.000	0.000	0.000
687	A	786	HOH	0	-0.036	-0.022	54.258	0.000	0.000	0.000	0.000	0.000
688	A	788	HOH	0	-0.070	-0.110	55.591	0.000	0.000	0.000	0.000	0.000
689	A	789	HOH	0	-0.030	-0.042	46.725	0.000	0.000	0.000	0.000	0.000
690	A	792	HOH	0	-0.088	-0.068	23.990	0.002	0.002	0.000	0.000	0.000
691	A	794	HOH	0	-0.045	-0.034	17.603	0.009	0.009	0.000	0.000	0.000
692	A	796	HOH	0	0.027	0.023	34.260	0.002	0.002	0.000	0.000	0.000
693	A	797	HOH	0	-0.003	-0.013	6.466	0.046	0.046	0.000	0.000	0.000
694	A	799	HOH	0	-0.034	-0.018	21.027	0.002	0.002	0.000	0.000	0.000
695	A	800	HOH	0	-0.039	-0.022	22.742	0.003	0.003	0.000	0.000	0.000

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