FMO DATABASE

FMODB ID: P5NJZ

Calculation Name: 3Q27-A-Xray29

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name: alpha-d-glucopyranose

ligand 3-letter code: GLC

PDB ID: 3Q27

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

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	738
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8755870.154405
FMO2-HF: Nuclear repulsion	8576551.439681
FMO2-HF: Total energy	-179318.714724
FMO2-MP2: Total energy	-179835.631839

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:MET)

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

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.
-30.998	-52.555	55.727	-18.625	-15.546	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : 0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	-0.041	0.005	2.803	-0.512	2.297	0.083	-1.191	-1.702	0.002
4	A	4	GLU	-1	-0.841	-0.902	3.044	-3.897	-2.715	0.183	-0.558	-0.807	-0.005
5	A	5	GLU	-1	-0.895	-0.947	4.415	4.274	4.637	-0.001	-0.023	-0.340	0.000
6	A	6	GLY	0	0.009	0.002	5.797	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.849	0.955	9.077	1.269	1.269	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.023	-0.012	9.948	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.022	0.001	10.650	0.080	0.080	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.014	-0.016	12.133	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.015	-0.019	13.604	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.015	-0.020	16.629	0.043	0.043	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.050	0.017	20.168	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.060	0.033	23.163	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.793	-0.870	25.498	-0.296	-0.296	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.846	0.910	24.698	0.319	0.319	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.019	0.014	26.969	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.019	-0.006	22.753	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.060	0.033	23.759	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.049	0.020	26.097	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.000	0.002	19.707	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	-0.006	21.618	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.850	-0.900	22.687	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.016	0.016	22.209	0.024	0.024	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.027	0.004	19.962	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.814	0.900	20.380	0.369	0.369	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.965	1.001	22.597	0.144	0.144	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.058	0.022	15.890	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.806	-0.850	18.617	-0.305	-0.305	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.884	0.950	20.134	0.162	0.162	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.817	-0.872	23.072	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.035	-0.023	18.607	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.013	-0.002	18.562	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.042	-0.006	13.282	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.944	0.976	14.207	0.620	0.620	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	0.000	14.190	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.064	-0.040	14.566	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.013	0.009	15.815	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.780	-0.838	15.243	-1.178	-1.178	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.797	0.861	18.766	0.492	0.492	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.008	0.012	17.208	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.815	-0.894	20.433	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.804	0.885	21.461	0.363	0.363	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.050	0.038	17.260	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.750	-0.853	18.700	-0.484	-0.484	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.826	-0.918	19.940	-0.428	-0.428	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.949	0.983	15.795	0.910	0.910	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.027	0.005	11.288	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.020	-0.009	13.511	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.052	-0.021	14.346	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.029	0.015	11.357	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.048	0.040	9.381	-0.276	-0.276	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.024	0.002	9.576	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.160	-0.077	10.039	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.009	-0.022	6.007	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.792	-0.886	5.167	-5.226	-5.222	-0.001	-0.003	0.000	0.000
57	A	57	GLY	0	0.010	-0.006	7.466	0.499	0.499	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.012	0.030	8.536	-0.397	-0.397	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.706	-0.833	7.541	-1.652	-1.652	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.011	0.000	9.392	0.164	0.164	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.010	0.009	12.938	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.045	0.010	15.276	0.088	0.088	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.009	0.014	19.045	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.046	0.042	21.538	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.003	-0.014	22.843	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.741	-0.843	23.443	-0.278	-0.278	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.821	0.899	20.900	0.373	0.373	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.034	0.012	16.764	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.057	0.034	18.945	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.016	-0.019	20.171	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.013	-0.016	15.456	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.029	0.018	15.445	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.055	-0.021	16.292	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.048	-0.031	15.911	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.003	0.032	13.016	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.002	0.018	10.943	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.013	0.011	10.761	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.034	0.004	9.239	0.088	0.088	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.824	-0.861	10.833	0.118	0.118	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.008	0.026	13.266	0.038	0.038	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.027	-0.039	15.461	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.032	0.058	17.755	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.807	-0.906	20.676	0.083	0.083	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.876	0.935	23.519	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.045	0.019	27.015	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.069	0.031	22.862	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.029	-0.018	23.441	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.803	-0.872	26.393	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.910	0.971	26.712	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.055	0.038	24.402	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.009	0.009	29.004	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.005	-0.001	29.863	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.045	0.023	30.105	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	-0.013	27.527	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.019	-0.010	21.606	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.845	-0.902	25.733	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.004	0.012	26.826	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.023	0.015	21.548	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.815	0.890	22.040	0.057	0.057	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.003	-0.016	20.371	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.059	-0.037	22.202	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.016	-0.012	23.697	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.850	0.949	17.561	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.005	0.007	20.707	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.004	0.007	17.431	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.000	0.005	16.697	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.021	-0.040	16.171	0.044	0.044	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	0.018	20.403	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.000	-0.006	21.450	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.015	0.007	25.255	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.047	-0.011	28.321	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.733	-0.814	28.016	-0.252	-0.252	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.004	-0.015	32.100	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.016	0.016	35.022	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.043	-0.036	37.176	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.025	-0.014	40.635	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.004	0.013	39.236	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.047	-0.033	43.803	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.052	0.010	47.249	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.893	0.931	49.004	0.097	0.097	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.856	-0.916	51.976	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.116	-0.042	50.819	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.039	-0.021	50.953	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.029	0.023	53.098	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.057	-0.026	54.887	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.036	0.043	50.413	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.034	0.036	50.584	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.915	0.967	50.458	0.083	0.083	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.048	-0.015	51.491	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.076	-0.001	43.994	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.715	-0.848	50.651	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.773	-0.819	54.090	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.023	0.014	48.915	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.014	0.001	52.967	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.007	0.002	54.984	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.077	0.048	52.764	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.695	-0.836	52.511	-0.108	-0.108	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.890	0.958	54.676	0.086	0.086	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.876	-0.922	58.126	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.039	0.006	52.973	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.822	0.909	52.065	0.109	0.109	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.054	-0.017	56.825	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.800	0.898	58.019	0.082	0.082	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.009	0.003	56.697	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.823	0.925	52.019	0.105	0.105	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.021	0.001	49.295	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.010	-0.010	50.911	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.048	-0.022	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.034	0.002	43.263	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.003	-0.017	39.229	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.072	0.023	33.217	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.070	-0.024	37.573	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.049	0.040	34.241	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.716	-0.807	29.532	-0.307	-0.307	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.022	0.003	32.083	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.015	0.003	31.622	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.010	-0.010	32.720	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.015	-0.031	36.823	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.051	-0.025	36.239	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.012	0.009	37.767	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.022	0.020	40.471	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.018	-0.001	39.412	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.037	0.009	40.122	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.000	0.019	42.227	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.743	-0.840	45.363	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.010	0.003	45.588	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.014	0.036	42.465	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.058	-0.041	38.768	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.029	0.024	34.068	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.022	-0.014	30.983	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.856	0.923	35.610	0.077	0.077	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.017	-0.028	33.257	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.771	-0.842	37.213	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.006	-0.004	37.822	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.028	0.026	35.380	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.931	0.971	30.015	0.074	0.074	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.042	0.016	30.781	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.792	-0.864	33.308	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.078	-0.041	30.303	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.913	0.957	33.493	0.079	0.079	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.794	-0.835	36.915	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.025	0.004	35.877	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.017	0.021	38.526	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.019	-0.004	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.790	-0.871	40.523	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.007	0.016	43.816	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.031	-0.005	46.177	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.067	0.047	47.086	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.048	0.015	42.927	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.807	0.910	44.661	0.090	0.090	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.007	0.026	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.058	0.029	45.810	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.003	-0.006	42.171	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.010	-0.004	45.286	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.030	0.029	48.542	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.044	0.018	42.297	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.006	0.003	45.782	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.776	-0.854	47.777	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.056	-0.022	47.465	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	0.019	44.394	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.921	0.973	48.818	0.107	0.107	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.058	-0.019	51.838	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.889	0.944	51.374	0.112	0.112	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.022	-0.008	50.914	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.000	0.041	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.001	-0.003	44.916	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.037	0.017	42.819	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.820	-0.911	40.567	-0.184	-0.184	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.045	-0.027	39.735	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.732	-0.843	35.145	-0.233	-0.233	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.041	-0.034	33.403	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.020	0.021	34.610	0.014	0.014	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	0.006	36.239	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.013	-0.002	39.016	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.755	-0.826	35.657	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.049	-0.015	39.269	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.019	0.008	41.161	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.005	-0.003	42.396	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.082	0.038	39.285	0.016	0.016	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.922	0.976	43.368	0.169	0.169	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.002	0.016	46.181	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.887	-0.941	47.183	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.033	0.021	45.251	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.003	-0.002	47.961	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.018	-0.010	46.484	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.010	41.038	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.006	0.002	38.709	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.043	-0.006	34.985	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.033	0.023	34.077	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.004	-0.010	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.063	0.050	30.389	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.047	-0.011	32.409	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.017	-0.006	35.318	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.028	0.037	34.499	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.035	-0.035	34.300	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.087	-0.035	37.788	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.740	-0.815	39.787	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.017	0.004	39.292	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.107	-0.045	41.534	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.872	0.894	43.794	0.128	0.128	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.053	-0.011	45.559	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.032	0.029	46.575	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.012	-0.036	41.388	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.027	-0.007	46.642	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.032	0.022	40.919	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.057	-0.031	44.141	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.005	0.012	44.217	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.011	-0.006	40.574	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.007	0.019	45.127	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.010	-0.006	47.258	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.011	-0.011	48.247	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.840	0.916	50.134	0.081	0.081	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.011	-0.001	53.135	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.081	-0.029	48.727	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.017	0.004	45.728	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.034	0.019	43.028	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.752	0.884	40.677	0.099	0.099	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.012	0.014	36.992	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.025	-0.024	32.950	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.017	0.008	32.267	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.034	0.008	29.148	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.041	-0.024	25.719	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.023	0.036	23.076	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.008	-0.036	21.031	0.037	0.037	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.019	0.016	17.573	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.013	-0.004	15.272	0.062	0.062	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.021	0.004	9.364	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.025	0.015	7.826	0.113	0.113	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.002	-0.011	7.410	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.029	-0.006	4.071	0.061	0.254	0.001	-0.038	-0.156	0.000
271	A	271	SER	0	-0.024	-0.028	2.664	-3.129	-2.387	1.336	-0.766	-1.312	-0.011
272	A	272	PRO	0	0.010	0.017	2.691	-0.797	-0.694	4.061	-1.249	-2.914	0.003
273	A	273	ASN	0	-0.003	-0.015	4.313	0.683	0.864	0.006	-0.040	-0.147	0.000
274	A	274	LYS	1	0.842	0.906	5.153	0.289	0.289	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.804	-0.908	9.304	0.195	0.195	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.034	0.024	10.825	-0.074	-0.074	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.015	0.001	11.528	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.770	0.890	13.233	-0.179	-0.179	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.761	-0.859	15.464	0.044	0.044	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.005	-0.002	16.383	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.012	-0.017	15.735	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.745	-0.846	19.038	0.024	0.024	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.015	-0.019	20.862	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.079	-0.046	21.222	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.014	-0.002	20.928	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.010	21.947	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.029	-0.016	24.890	0.024	0.024	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.780	-0.897	27.790	-0.086	-0.086	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.872	-0.950	29.507	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.034	-0.003	26.209	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.000	-0.021	26.119	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.880	-0.924	28.452	-0.125	-0.125	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.027	-0.009	27.707	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.024	-0.014	24.887	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.047	0.021	27.989	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.931	0.963	31.261	0.170	0.170	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.774	-0.837	28.428	-0.272	-0.272	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.831	0.897	29.636	0.266	0.266	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.012	0.017	30.556	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.038	0.012	26.716	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.027	-0.002	30.509	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.033	-0.017	33.313	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.056	0.026	29.915	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.006	-0.019	27.249	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.041	-0.001	27.685	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.815	0.888	30.036	0.036	0.036	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.062	-0.039	32.499	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	TYR	0	-0.020	0.014	32.146	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.894	-0.948	34.172	-0.078	-0.078	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.808	-0.879	34.932	-0.084	-0.084	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.937	-0.948	38.086	-0.106	-0.106	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.023	-0.018	41.375	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.027	-0.010	44.531	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.874	0.927	40.239	0.074	0.074	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.645	-0.766	39.648	-0.116	-0.116	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.022	-0.013	42.283	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.883	0.908	38.781	0.132	0.132	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.029	0.037	36.074	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.016	0.000	39.575	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.016	0.011	42.610	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.005	0.002	35.900	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.030	-0.011	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.879	-0.931	39.767	-0.084	-0.084	0.000	0.000	0.000	0.000
324	A	324	ASN	0	0.032	0.003	40.246	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.005	-0.003	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.057	-0.025	38.356	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.847	0.935	40.810	0.089	0.089	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.038	0.037	38.751	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.843	-0.908	36.603	-0.091	-0.091	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.025	0.005	30.864	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	331	MET	0	-0.036	0.014	28.513	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.004	0.018	29.460	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	ASN	0	0.032	0.029	23.943	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.018	0.007	24.104	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	335	PRO	0	0.021	0.010	22.470	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.065	0.024	24.245	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	337	MET	0	0.032	0.035	26.170	0.010	0.010	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.037	0.068	23.893	0.011	0.011	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.031	0.017	26.142	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.011	0.000	28.987	0.009	0.009	0.000	0.000	0.000	0.000
341	A	341	TRP	0	0.021	-0.003	27.642	0.011	0.011	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.021	0.022	28.107	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.001	0.004	30.402	0.007	0.007	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.015	-0.009	33.717	0.009	0.009	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.808	0.893	28.481	0.298	0.298	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.025	0.001	33.711	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.003	0.004	35.908	0.008	0.008	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.016	-0.012	37.683	0.009	0.009	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.000	0.017	34.825	0.008	0.008	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.016	-0.006	38.905	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.013	0.009	41.199	0.008	0.008	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.012	0.009	41.900	0.008	0.008	0.000	0.000	0.000	0.000
353	A	353	SER	0	0.026	-0.004	41.969	0.009	0.009	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.018	-0.001	44.243	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.900	0.971	38.221	0.188	0.188	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.029	-0.002	41.529	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	357	THR	0	0.028	0.009	45.572	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.052	0.015	45.563	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.832	-0.922	45.362	-0.097	-0.097	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.830	-0.871	45.421	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	361	ALA	0	0.017	0.033	41.632	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.038	0.005	40.868	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.865	0.955	41.571	0.100	0.100	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.762	-0.856	39.223	-0.135	-0.135	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.014	0.008	37.092	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	366	GLN	0	0.018	0.012	36.914	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	367	THR	0	0.002	-0.006	37.754	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.030	-0.013	33.882	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.024	0.024	33.044	-0.014	-0.014	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.056	-0.007	33.020	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.014	-0.042	32.022	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.901	0.938	33.623	0.090	0.090	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.023	0.004	28.516	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.946	0.965	29.271	0.132	0.132	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.860	-0.923	26.239	-0.138	-0.138	0.000	0.000	0.000	0.000
376	A	376	GLY	0	-0.008	-0.003	22.746	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.009	0.007	17.785	0.014	0.014	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.043	-0.020	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.045	0.057	16.235	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	381	VAL	0	0.098	0.060	15.127	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.124	0.063	14.183	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	383	SER	0	-0.093	-0.050	14.892	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	384	LYS	1	0.814	0.910	18.102	0.310	0.310	0.000	0.000	0.000	0.000
384	A	385	THR	0	0.003	0.026	16.102	-0.027	-0.027	0.000	0.000	0.000	0.000
385	A	386	LYS	1	0.913	0.994	15.891	0.464	0.464	0.000	0.000	0.000	0.000
386	A	387	GLU	-1	-0.705	-0.828	17.777	-0.593	-0.593	0.000	0.000	0.000	0.000
387	A	388	GLY	0	-0.004	0.012	19.560	0.050	0.050	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.004	0.004	21.271	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	VAL	0	-0.001	-0.016	18.404	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	391	HIS	0	0.019	0.024	20.978	0.042	0.042	0.000	0.000	0.000	0.000
391	A	392	GLY	0	0.022	0.016	24.121	-0.017	-0.017	0.000	0.000	0.000	0.000
392	A	393	VAL	0	0.055	0.025	26.027	0.011	0.011	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.008	-0.012	29.298	0.009	0.009	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.040	-0.022	27.662	0.009	0.009	0.000	0.000	0.000	0.000
395	A	396	VAL	0	0.007	0.018	30.828	0.007	0.007	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.041	-0.008	33.714	0.004	0.004	0.000	0.000	0.000	0.000
397	A	0	NME	0	-0.001	0.004	36.035	0.003	0.003	0.000	0.000	0.000	0.000
398	A	5044	MAL	0	-0.145	-0.133	25.873	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	SO4	-2	-1.799	-1.886	20.008	-1.388	-1.388	0.000	0.000	0.000	0.000
400	A	400	SO4	-2	-1.662	-1.813	30.894	-0.568	-0.568	0.000	0.000	0.000	0.000
401	A	401	SO4	-2	-1.805	-1.888	25.484	-0.830	-0.830	0.000	0.000	0.000	0.000
402	A	402	GOL	0	0.001	0.001	37.246	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	HOH	0	-0.020	-0.022	35.293	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	408	HOH	0	0.011	0.017	50.797	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	409	HOH	0	0.049	0.034	25.911	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	410	HOH	0	-0.025	-0.015	48.203	0.000	0.000	0.000	0.000	0.000	0.000
407	A	412	HOH	0	-0.029	-0.019	41.503	0.001	0.001	0.000	0.000	0.000	0.000
408	A	418	HOH	0	0.004	-0.007	51.085	0.001	0.001	0.000	0.000	0.000	0.000
409	A	422	HOH	0	-0.042	-0.027	32.013	0.000	0.000	0.000	0.000	0.000	0.000
410	A	426	HOH	0	-0.052	-0.027	44.109	0.001	0.001	0.000	0.000	0.000	0.000
411	A	427	HOH	0	0.052	0.035	23.466	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	429	HOH	0	-0.029	-0.030	35.687	0.001	0.001	0.000	0.000	0.000	0.000
413	A	430	HOH	0	-0.021	-0.025	47.416	0.001	0.001	0.000	0.000	0.000	0.000
414	A	437	HOH	0	-0.005	-0.005	15.077	0.011	0.011	0.000	0.000	0.000	0.000
415	A	438	HOH	0	0.008	0.013	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	439	HOH	0	-0.038	-0.043	11.542	0.108	0.108	0.000	0.000	0.000	0.000
417	A	440	HOH	0	-0.003	-0.022	24.847	0.002	0.002	0.000	0.000	0.000	0.000
418	A	447	HOH	0	-0.041	-0.030	27.206	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	448	HOH	0	-0.005	0.000	53.231	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	449	HOH	0	-0.027	-0.018	34.295	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	452	HOH	0	-0.003	0.009	32.926	0.000	0.000	0.000	0.000	0.000	0.000
422	A	453	HOH	0	-0.029	-0.001	12.774	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	455	HOH	0	-0.013	-0.007	11.478	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	456	HOH	0	-0.016	-0.010	6.155	0.075	0.075	0.000	0.000	0.000	0.000
425	A	458	HOH	0	0.018	0.020	4.095	0.156	0.217	0.000	-0.009	-0.051	0.000
426	A	459	HOH	0	-0.040	-0.027	35.871	0.003	0.003	0.000	0.000	0.000	0.000
427	A	462	HOH	0	-0.042	-0.026	20.565	0.014	0.014	0.000	0.000	0.000	0.000
428	A	463	HOH	0	-0.041	-0.029	41.279	0.000	0.000	0.000	0.000	0.000	0.000
429	A	464	HOH	0	-0.053	-0.043	8.550	-0.184	-0.184	0.000	0.000	0.000	0.000
430	A	467	HOH	0	-0.004	-0.014	21.489	0.012	0.012	0.000	0.000	0.000	0.000
431	A	468	HOH	0	-0.002	0.005	51.444	0.000	0.000	0.000	0.000	0.000	0.000
432	A	469	HOH	0	-0.063	-0.071	25.061	0.012	0.012	0.000	0.000	0.000	0.000
433	A	470	HOH	0	0.030	0.025	34.673	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	471	HOH	0	0.034	0.024	40.013	0.003	0.003	0.000	0.000	0.000	0.000
435	A	472	HOH	0	-0.014	-0.011	45.731	0.002	0.002	0.000	0.000	0.000	0.000
436	A	473	HOH	0	-0.003	-0.002	37.457	0.001	0.001	0.000	0.000	0.000	0.000
437	A	474	HOH	0	-0.001	-0.012	38.390	0.001	0.001	0.000	0.000	0.000	0.000
438	A	475	HOH	0	-0.034	-0.024	52.738	0.001	0.001	0.000	0.000	0.000	0.000
439	A	476	HOH	0	0.005	-0.006	21.581	0.002	0.002	0.000	0.000	0.000	0.000
440	A	477	HOH	0	-0.010	-0.002	35.022	0.004	0.004	0.000	0.000	0.000	0.000
441	A	478	HOH	0	0.008	0.003	37.160	0.001	0.001	0.000	0.000	0.000	0.000
442	A	479	HOH	0	0.039	0.006	42.271	0.001	0.001	0.000	0.000	0.000	0.000
443	A	480	HOH	0	0.016	-0.005	45.572	0.002	0.002	0.000	0.000	0.000	0.000
444	A	481	HOH	0	-0.007	-0.009	28.051	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	482	HOH	0	-0.003	-0.010	38.934	0.000	0.000	0.000	0.000	0.000	0.000
446	A	483	HOH	0	-0.017	-0.012	36.910	0.000	0.000	0.000	0.000	0.000	0.000
447	A	484	HOH	0	0.014	0.007	38.918	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	485	HOH	0	-0.009	-0.015	23.303	-0.011	-0.011	0.000	0.000	0.000	0.000
449	A	486	HOH	0	-0.005	-0.002	43.312	0.002	0.002	0.000	0.000	0.000	0.000
450	A	487	HOH	0	0.005	-0.015	34.008	0.004	0.004	0.000	0.000	0.000	0.000
451	A	488	HOH	0	-0.017	-0.011	51.194	0.001	0.001	0.000	0.000	0.000	0.000
452	A	489	HOH	0	0.003	-0.009	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	490	HOH	0	-0.005	-0.003	13.683	-0.030	-0.030	0.000	0.000	0.000	0.000
454	A	491	HOH	0	0.035	0.027	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	492	HOH	0	-0.005	-0.009	33.994	0.005	0.005	0.000	0.000	0.000	0.000
456	A	493	HOH	0	-0.007	-0.008	46.774	0.003	0.003	0.000	0.000	0.000	0.000
457	A	494	HOH	0	-0.018	-0.014	56.115	0.001	0.001	0.000	0.000	0.000	0.000
458	A	495	HOH	0	-0.002	-0.001	46.753	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	496	HOH	0	-0.008	-0.016	29.216	0.008	0.008	0.000	0.000	0.000	0.000
460	A	497	HOH	0	-0.057	-0.047	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	498	HOH	0	-0.017	-0.020	37.034	0.004	0.004	0.000	0.000	0.000	0.000
462	A	499	HOH	0	-0.035	-0.027	50.586	0.002	0.002	0.000	0.000	0.000	0.000
463	A	500	HOH	0	-0.023	-0.026	33.850	0.000	0.000	0.000	0.000	0.000	0.000
464	A	501	HOH	0	0.014	0.013	47.764	0.001	0.001	0.000	0.000	0.000	0.000
465	A	502	HOH	0	-0.003	-0.003	42.583	0.003	0.003	0.000	0.000	0.000	0.000
466	A	503	HOH	0	0.003	-0.009	40.360	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	504	HOH	0	-0.020	-0.011	39.339	0.003	0.003	0.000	0.000	0.000	0.000
468	A	505	HOH	0	0.035	0.015	52.967	0.000	0.000	0.000	0.000	0.000	0.000
469	A	506	HOH	0	0.010	0.003	14.469	0.005	0.005	0.000	0.000	0.000	0.000
470	A	507	HOH	0	-0.008	-0.009	56.792	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	508	HOH	0	-0.054	-0.045	56.856	0.001	0.001	0.000	0.000	0.000	0.000
472	A	509	HOH	0	-0.016	-0.017	12.777	-0.034	-0.034	0.000	0.000	0.000	0.000
473	A	510	HOH	0	-0.007	-0.013	7.942	-0.190	-0.190	0.000	0.000	0.000	0.000
474	A	511	HOH	0	-0.001	-0.007	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	512	HOH	0	-0.007	-0.004	13.166	-0.030	-0.030	0.000	0.000	0.000	0.000
476	A	513	HOH	0	-0.053	-0.037	50.838	0.002	0.002	0.000	0.000	0.000	0.000
477	A	514	HOH	0	-0.014	-0.016	40.755	0.002	0.002	0.000	0.000	0.000	0.000
478	A	515	HOH	0	-0.020	-0.026	28.857	-0.008	-0.008	0.000	0.000	0.000	0.000
479	A	516	HOH	0	-0.016	-0.016	8.534	-0.111	-0.111	0.000	0.000	0.000	0.000
480	A	518	HOH	0	-0.033	-0.025	20.824	0.009	0.009	0.000	0.000	0.000	0.000
481	A	519	HOH	0	-0.026	-0.024	49.632	0.000	0.000	0.000	0.000	0.000	0.000
482	A	520	HOH	0	0.000	0.000	7.671	-0.114	-0.114	0.000	0.000	0.000	0.000
483	A	521	HOH	0	-0.003	0.000	44.895	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	522	HOH	0	-0.033	-0.031	16.527	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	523	HOH	0	0.025	0.012	12.481	-0.030	-0.030	0.000	0.000	0.000	0.000
486	A	524	HOH	0	0.030	0.020	48.858	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	525	HOH	0	-0.022	-0.025	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	526	HOH	0	0.027	0.010	31.121	0.005	0.005	0.000	0.000	0.000	0.000
489	A	527	HOH	0	-0.046	-0.045	39.634	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	528	HOH	0	-0.002	0.000	36.259	0.002	0.002	0.000	0.000	0.000	0.000
491	A	529	HOH	0	-0.014	-0.019	44.018	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	530	HOH	0	-0.045	-0.041	46.938	0.003	0.003	0.000	0.000	0.000	0.000
493	A	531	HOH	0	-0.034	-0.031	56.005	0.000	0.000	0.000	0.000	0.000	0.000
494	A	532	HOH	0	-0.045	-0.038	23.200	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	533	HOH	0	-0.040	-0.022	55.657	0.001	0.001	0.000	0.000	0.000	0.000
496	A	534	HOH	0	-0.026	-0.025	12.660	-0.035	-0.035	0.000	0.000	0.000	0.000
497	A	535	HOH	0	-0.010	-0.014	47.830	0.000	0.000	0.000	0.000	0.000	0.000
498	A	536	HOH	0	0.000	-0.010	44.575	0.000	0.000	0.000	0.000	0.000	0.000
499	A	537	HOH	0	-0.028	-0.019	54.060	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	539	HOH	0	-0.005	-0.002	43.328	0.000	0.000	0.000	0.000	0.000	0.000
501	A	540	HOH	0	0.013	0.016	21.261	0.010	0.010	0.000	0.000	0.000	0.000
502	A	541	HOH	0	-0.034	-0.019	42.845	0.000	0.000	0.000	0.000	0.000	0.000
503	A	542	HOH	0	0.039	0.035	54.976	0.000	0.000	0.000	0.000	0.000	0.000
504	A	543	HOH	0	0.007	-0.013	19.125	-0.025	-0.025	0.000	0.000	0.000	0.000
505	A	544	HOH	0	0.002	0.012	25.974	0.001	0.001	0.000	0.000	0.000	0.000
506	A	545	HOH	0	0.020	0.009	20.278	0.003	0.003	0.000	0.000	0.000	0.000
507	A	546	HOH	0	-0.030	-0.027	8.329	0.123	0.123	0.000	0.000	0.000	0.000
508	A	547	HOH	0	-0.020	-0.009	45.025	0.001	0.001	0.000	0.000	0.000	0.000
509	A	548	HOH	0	-0.043	-0.035	10.332	0.040	0.040	0.000	0.000	0.000	0.000
510	A	549	HOH	0	-0.020	-0.014	30.714	0.001	0.001	0.000	0.000	0.000	0.000
511	A	551	HOH	0	-0.049	-0.045	11.420	0.002	0.002	0.000	0.000	0.000	0.000
512	A	552	HOH	0	-0.029	-0.025	43.872	0.002	0.002	0.000	0.000	0.000	0.000
513	A	553	HOH	0	-0.025	-0.025	30.380	0.007	0.007	0.000	0.000	0.000	0.000
514	A	554	HOH	0	0.029	0.025	33.872	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	555	HOH	0	-0.037	-0.028	49.051	0.001	0.001	0.000	0.000	0.000	0.000
516	A	557	HOH	0	0.027	0.018	37.619	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	558	HOH	0	-0.017	-0.008	36.731	0.005	0.005	0.000	0.000	0.000	0.000
518	A	559	HOH	0	0.005	-0.009	20.645	0.011	0.011	0.000	0.000	0.000	0.000
519	A	560	HOH	0	0.018	-0.001	36.995	0.002	0.002	0.000	0.000	0.000	0.000
520	A	561	HOH	0	-0.019	-0.008	31.741	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	562	HOH	0	-0.044	-0.044	28.131	-0.010	-0.010	0.000	0.000	0.000	0.000
522	A	563	HOH	0	-0.038	-0.042	46.050	0.001	0.001	0.000	0.000	0.000	0.000
523	A	564	HOH	0	-0.023	-0.032	50.690	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	565	HOH	0	-0.037	-0.031	8.353	0.059	0.059	0.000	0.000	0.000	0.000
525	A	566	HOH	0	-0.006	-0.006	46.982	0.001	0.001	0.000	0.000	0.000	0.000
526	A	567	HOH	0	-0.042	-0.029	60.199	0.000	0.000	0.000	0.000	0.000	0.000
527	A	568	HOH	0	-0.030	-0.021	36.257	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	569	HOH	0	-0.018	-0.014	27.459	0.006	0.006	0.000	0.000	0.000	0.000
529	A	570	HOH	0	-0.020	-0.018	28.852	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	571	HOH	0	0.006	0.008	26.349	0.005	0.005	0.000	0.000	0.000	0.000
531	A	573	HOH	0	0.022	0.024	26.268	0.008	0.008	0.000	0.000	0.000	0.000
532	A	574	HOH	0	-0.021	-0.011	48.790	0.000	0.000	0.000	0.000	0.000	0.000
533	A	576	HOH	0	0.024	0.021	20.003	-0.029	-0.029	0.000	0.000	0.000	0.000
534	A	577	HOH	0	0.040	0.023	30.663	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	578	HOH	0	0.014	0.012	50.210	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	579	HOH	0	-0.023	-0.019	56.180	0.001	0.001	0.000	0.000	0.000	0.000
537	A	580	HOH	0	-0.040	-0.038	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	581	HOH	0	0.008	0.000	43.542	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	582	HOH	0	-0.040	-0.022	44.886	0.002	0.002	0.000	0.000	0.000	0.000
540	A	583	HOH	0	-0.046	-0.029	59.841	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	584	HOH	0	-0.013	-0.021	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	585	HOH	0	0.029	0.019	45.677	0.003	0.003	0.000	0.000	0.000	0.000
543	A	586	HOH	0	-0.009	-0.008	23.286	0.010	0.010	0.000	0.000	0.000	0.000
544	A	587	HOH	0	0.009	-0.009	39.690	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	589	HOH	0	-0.005	-0.011	44.155	0.002	0.002	0.000	0.000	0.000	0.000
546	A	591	HOH	0	-0.016	-0.021	43.510	0.002	0.002	0.000	0.000	0.000	0.000
547	A	592	HOH	0	-0.027	-0.048	25.719	0.007	0.007	0.000	0.000	0.000	0.000
548	A	593	HOH	0	-0.038	-0.022	22.372	0.000	0.000	0.000	0.000	0.000	0.000
549	A	594	HOH	0	-0.020	-0.005	30.195	0.007	0.007	0.000	0.000	0.000	0.000
550	A	595	HOH	0	0.007	0.000	29.671	0.001	0.001	0.000	0.000	0.000	0.000
551	A	596	HOH	0	0.010	0.010	37.110	0.004	0.004	0.000	0.000	0.000	0.000
552	A	597	HOH	0	-0.078	-0.057	17.540	-0.010	-0.010	0.000	0.000	0.000	0.000
553	A	598	HOH	0	0.008	-0.020	20.872	0.015	0.015	0.000	0.000	0.000	0.000
554	A	600	HOH	0	-0.021	-0.029	16.816	-0.010	-0.010	0.000	0.000	0.000	0.000
555	A	601	HOH	0	0.022	0.017	12.097	-0.042	-0.042	0.000	0.000	0.000	0.000
556	A	602	HOH	0	-0.024	-0.031	55.695	0.002	0.002	0.000	0.000	0.000	0.000
557	A	603	HOH	0	-0.053	-0.031	31.301	-0.007	-0.007	0.000	0.000	0.000	0.000
558	A	604	HOH	0	-0.009	0.005	40.899	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	605	HOH	0	-0.038	-0.027	56.349	0.001	0.001	0.000	0.000	0.000	0.000
560	A	606	HOH	0	-0.046	-0.029	38.218	0.001	0.001	0.000	0.000	0.000	0.000
561	A	607	HOH	0	-0.007	-0.014	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	608	HOH	0	-0.013	-0.012	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	609	HOH	0	-0.020	-0.013	19.695	-0.015	-0.015	0.000	0.000	0.000	0.000
564	A	610	HOH	0	0.000	0.007	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	612	HOH	0	-0.006	0.007	28.025	0.011	0.011	0.000	0.000	0.000	0.000
566	A	613	HOH	0	-0.077	-0.053	38.396	0.000	0.000	0.000	0.000	0.000	0.000
567	A	614	HOH	0	0.007	0.009	49.728	0.002	0.002	0.000	0.000	0.000	0.000
568	A	615	HOH	0	-0.013	-0.008	46.255	0.001	0.001	0.000	0.000	0.000	0.000
569	A	616	HOH	0	-0.007	-0.010	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	617	HOH	0	0.016	0.010	34.769	0.005	0.005	0.000	0.000	0.000	0.000
571	A	619	HOH	0	-0.039	-0.032	23.871	0.012	0.012	0.000	0.000	0.000	0.000
572	A	622	HOH	0	0.007	0.008	48.941	0.001	0.001	0.000	0.000	0.000	0.000
573	A	623	HOH	0	-0.042	-0.042	46.565	0.002	0.002	0.000	0.000	0.000	0.000
574	A	624	HOH	0	-0.007	0.003	49.136	0.000	0.000	0.000	0.000	0.000	0.000
575	A	625	HOH	0	0.000	-0.001	48.551	0.001	0.001	0.000	0.000	0.000	0.000
576	A	626	HOH	0	-0.069	-0.041	30.756	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	627	HOH	0	-0.052	-0.038	20.959	0.010	0.010	0.000	0.000	0.000	0.000
578	A	628	HOH	0	-0.030	-0.019	43.496	0.002	0.002	0.000	0.000	0.000	0.000
579	A	631	HOH	0	0.001	0.001	19.960	-0.009	-0.009	0.000	0.000	0.000	0.000
580	A	632	HOH	0	-0.037	-0.022	42.328	0.002	0.002	0.000	0.000	0.000	0.000
581	A	633	HOH	0	0.034	0.026	50.827	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	634	HOH	0	0.011	-0.009	50.388	0.000	0.000	0.000	0.000	0.000	0.000
583	A	635	HOH	0	0.004	0.004	36.580	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	636	HOH	0	-0.043	-0.033	43.758	0.001	0.001	0.000	0.000	0.000	0.000
585	A	637	HOH	0	-0.003	-0.002	24.008	0.009	0.009	0.000	0.000	0.000	0.000
586	A	638	HOH	0	-0.016	-0.007	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	639	HOH	0	-0.028	-0.020	22.575	-0.004	-0.004	0.000	0.000	0.000	0.000
588	A	640	HOH	0	0.046	0.029	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	641	HOH	0	-0.029	-0.012	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
590	A	642	HOH	0	-0.020	-0.013	48.483	0.002	0.002	0.000	0.000	0.000	0.000
591	A	643	HOH	0	-0.012	-0.013	36.230	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	644	HOH	0	0.002	-0.001	54.824	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	645	HOH	0	-0.055	-0.032	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	646	HOH	0	-0.046	-0.027	21.834	-0.005	-0.005	0.000	0.000	0.000	0.000
595	A	649	HOH	0	0.022	0.011	32.420	0.004	0.004	0.000	0.000	0.000	0.000
596	A	650	HOH	0	-0.004	-0.018	39.994	0.004	0.004	0.000	0.000	0.000	0.000
597	A	652	HOH	0	-0.014	-0.011	31.003	0.000	0.000	0.000	0.000	0.000	0.000
598	A	655	HOH	0	-0.046	-0.026	45.033	0.002	0.002	0.000	0.000	0.000	0.000
599	A	656	HOH	0	-0.049	-0.038	46.969	0.002	0.002	0.000	0.000	0.000	0.000
600	A	657	HOH	0	-0.033	-0.026	21.490	-0.005	-0.005	0.000	0.000	0.000	0.000
601	A	659	HOH	0	0.031	0.021	41.801	0.000	0.000	0.000	0.000	0.000	0.000
602	A	660	HOH	0	-0.006	-0.013	26.504	0.003	0.003	0.000	0.000	0.000	0.000
603	A	661	HOH	0	-0.030	-0.027	30.248	0.002	0.002	0.000	0.000	0.000	0.000
604	A	662	HOH	0	0.009	0.003	4.036	-1.309	-1.227	0.000	-0.023	-0.058	0.000
605	A	663	HOH	0	-0.026	-0.030	36.453	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	665	HOH	0	-0.065	-0.056	34.012	0.000	0.000	0.000	0.000	0.000	0.000
607	A	666	HOH	0	-0.044	-0.028	46.667	0.001	0.001	0.000	0.000	0.000	0.000
608	A	669	HOH	0	-0.049	-0.027	25.899	0.007	0.007	0.000	0.000	0.000	0.000
609	A	670	HOH	0	-0.017	-0.012	9.033	0.149	0.149	0.000	0.000	0.000	0.000
610	A	671	HOH	0	-0.061	-0.058	39.823	0.002	0.002	0.000	0.000	0.000	0.000
611	A	672	HOH	0	-0.045	-0.055	14.661	0.006	0.006	0.000	0.000	0.000	0.000
612	A	673	HOH	0	-0.008	0.002	29.673	0.004	0.004	0.000	0.000	0.000	0.000
613	A	676	HOH	0	-0.044	-0.039	29.540	0.002	0.002	0.000	0.000	0.000	0.000
614	A	677	HOH	0	0.038	0.012	33.758	0.000	0.000	0.000	0.000	0.000	0.000
615	A	678	HOH	0	-0.004	-0.007	20.539	-0.008	-0.008	0.000	0.000	0.000	0.000
616	A	679	HOH	0	-0.025	-0.019	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	681	HOH	0	0.005	0.002	17.353	-0.003	-0.003	0.000	0.000	0.000	0.000
618	A	682	HOH	0	-0.003	-0.011	36.819	0.001	0.001	0.000	0.000	0.000	0.000
619	A	683	HOH	0	-0.041	-0.035	52.475	0.001	0.001	0.000	0.000	0.000	0.000
620	A	684	HOH	0	-0.015	-0.009	47.430	0.002	0.002	0.000	0.000	0.000	0.000
621	A	685	HOH	0	-0.005	-0.010	46.293	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	686	HOH	0	-0.031	-0.017	23.722	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	687	HOH	0	-0.002	-0.010	19.324	0.008	0.008	0.000	0.000	0.000	0.000
624	A	688	HOH	0	-0.033	-0.019	56.490	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	691	HOH	0	-0.010	-0.009	44.595	0.001	0.001	0.000	0.000	0.000	0.000
626	A	692	HOH	0	-0.048	-0.041	46.259	0.002	0.002	0.000	0.000	0.000	0.000
627	A	694	HOH	0	-0.038	-0.026	56.567	0.001	0.001	0.000	0.000	0.000	0.000
628	A	696	HOH	0	-0.010	-0.013	29.974	0.003	0.003	0.000	0.000	0.000	0.000
629	A	697	HOH	0	0.046	0.033	19.312	-0.014	-0.014	0.000	0.000	0.000	0.000
630	A	698	HOH	0	0.001	0.014	13.472	-0.013	-0.013	0.000	0.000	0.000	0.000
631	A	699	HOH	0	-0.069	-0.052	40.076	0.001	0.001	0.000	0.000	0.000	0.000
632	A	701	HOH	0	-0.034	-0.025	21.910	0.015	0.015	0.000	0.000	0.000	0.000
633	A	704	HOH	0	-0.021	-0.014	45.632	0.000	0.000	0.000	0.000	0.000	0.000
634	A	705	HOH	0	-0.052	-0.048	16.319	-0.019	-0.019	0.000	0.000	0.000	0.000
635	A	707	HOH	0	0.011	0.000	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	708	HOH	0	0.018	-0.005	33.205	0.001	0.001	0.000	0.000	0.000	0.000
637	A	709	HOH	0	-0.073	-0.057	43.666	0.000	0.000	0.000	0.000	0.000	0.000
638	A	711	HOH	0	-0.008	-0.009	46.792	0.002	0.002	0.000	0.000	0.000	0.000
639	A	712	HOH	0	-0.036	-0.028	36.603	0.001	0.001	0.000	0.000	0.000	0.000
640	A	713	HOH	0	-0.070	-0.052	41.457	0.002	0.002	0.000	0.000	0.000	0.000
641	A	717	HOH	0	0.005	0.003	27.304	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	718	HOH	0	-0.010	-0.006	53.306	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	720	HOH	0	-0.032	-0.018	27.716	0.000	0.000	0.000	0.000	0.000	0.000
644	A	722	HOH	0	-0.062	-0.045	22.649	0.001	0.001	0.000	0.000	0.000	0.000
645	A	723	HOH	0	0.001	0.000	5.995	0.030	0.030	0.000	0.000	0.000	0.000
646	A	724	HOH	0	-0.020	-0.021	25.166	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	725	HOH	0	-0.023	-0.016	38.082	0.005	0.005	0.000	0.000	0.000	0.000
648	A	726	HOH	0	0.006	-0.014	27.189	0.006	0.006	0.000	0.000	0.000	0.000
649	A	728	HOH	0	0.000	-0.007	27.436	0.010	0.010	0.000	0.000	0.000	0.000
650	A	729	HOH	0	-0.003	-0.010	37.837	0.003	0.003	0.000	0.000	0.000	0.000
651	A	730	HOH	0	-0.060	-0.036	31.561	0.007	0.007	0.000	0.000	0.000	0.000
652	A	731	HOH	0	-0.042	-0.054	13.253	-0.077	-0.077	0.000	0.000	0.000	0.000
653	A	732	HOH	0	-0.036	-0.018	32.486	0.000	0.000	0.000	0.000	0.000	0.000
654	A	735	HOH	0	-0.004	-0.001	25.012	0.002	0.002	0.000	0.000	0.000	0.000
655	A	738	HOH	0	-0.056	-0.039	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	739	HOH	0	-0.033	-0.025	51.076	0.000	0.000	0.000	0.000	0.000	0.000
657	A	740	HOH	0	-0.079	-0.074	42.632	0.002	0.002	0.000	0.000	0.000	0.000
658	A	741	HOH	0	-0.015	-0.018	33.632	-0.006	-0.006	0.000	0.000	0.000	0.000
659	A	742	HOH	0	0.020	0.018	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	743	HOH	0	0.004	0.001	2.148	-2.200	-1.669	1.661	-0.861	-1.332	-0.009
661	A	744	HOH	0	-0.048	-0.048	50.481	0.000	0.000	0.000	0.000	0.000	0.000
662	A	745	HOH	0	0.000	0.002	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
663	A	746	HOH	0	-0.041	-0.031	22.959	0.000	0.000	0.000	0.000	0.000	0.000
664	A	748	HOH	0	-0.022	-0.020	50.277	0.002	0.002	0.000	0.000	0.000	0.000
665	A	750	HOH	0	-0.028	-0.017	6.978	0.394	0.394	0.000	0.000	0.000	0.000
666	A	752	HOH	0	0.002	0.005	20.951	-0.008	-0.008	0.000	0.000	0.000	0.000
667	A	753	HOH	0	0.036	0.023	34.614	-0.002	-0.002	0.000	0.000	0.000	0.000
668	A	755	HOH	0	-0.053	-0.031	50.492	0.001	0.001	0.000	0.000	0.000	0.000
669	A	758	HOH	0	0.002	-0.003	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
670	A	759	HOH	0	-0.006	-0.004	18.592	0.005	0.005	0.000	0.000	0.000	0.000
671	A	761	HOH	0	-0.008	-0.015	42.367	0.000	0.000	0.000	0.000	0.000	0.000
672	A	765	HOH	0	-0.039	-0.026	26.480	0.001	0.001	0.000	0.000	0.000	0.000
673	A	766	HOH	0	-0.031	-0.033	14.505	-0.009	-0.009	0.000	0.000	0.000	0.000
674	A	767	HOH	0	0.004	0.006	19.160	-0.014	-0.014	0.000	0.000	0.000	0.000
675	A	768	HOH	0	-0.006	-0.014	53.793	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	769	HOH	0	0.034	0.020	53.874	0.001	0.001	0.000	0.000	0.000	0.000
677	A	770	HOH	0	0.023	0.015	45.215	0.001	0.001	0.000	0.000	0.000	0.000
678	A	771	HOH	0	-0.011	-0.009	37.875	-0.006	-0.006	0.000	0.000	0.000	0.000
679	A	773	HOH	0	0.012	0.001	23.749	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	774	HOH	0	-0.031	-0.020	55.461	0.001	0.001	0.000	0.000	0.000	0.000
681	A	775	HOH	0	0.028	0.030	54.023	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	777	HOH	0	-0.013	0.005	42.311	0.002	0.002	0.000	0.000	0.000	0.000
683	A	778	HOH	0	-0.042	-0.026	26.192	0.005	0.005	0.000	0.000	0.000	0.000
684	A	780	HOH	0	0.002	-0.049	1.679	-9.701	-30.235	31.793	-7.579	-3.680	0.002
685	A	781	HOH	0	-0.003	-0.008	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
686	A	782	HOH	0	-0.040	-0.042	17.448	-0.017	-0.017	0.000	0.000	0.000	0.000
687	A	783	HOH	0	-0.041	-0.043	19.440	0.001	0.001	0.000	0.000	0.000	0.000
688	A	785	HOH	0	-0.052	-0.043	24.731	0.014	0.014	0.000	0.000	0.000	0.000
689	A	787	HOH	0	-0.020	-0.009	16.024	-0.020	-0.020	0.000	0.000	0.000	0.000
690	A	789	HOH	0	-0.025	-0.020	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	790	HOH	0	-0.077	-0.070	38.487	-0.002	-0.002	0.000	0.000	0.000	0.000
692	A	791	HOH	0	-0.007	-0.004	46.999	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	793	HOH	0	-0.004	-0.017	1.809	-1.454	-9.358	14.829	-5.066	-1.859	-0.001
694	A	794	HOH	0	-0.044	-0.038	21.328	0.016	0.016	0.000	0.000	0.000	0.000
695	A	797	HOH	0	-0.004	-0.004	34.130	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	798	HOH	0	-0.038	-0.023	20.188	0.007	0.007	0.000	0.000	0.000	0.000
697	A	801	HOH	0	-0.006	-0.010	32.357	0.000	0.000	0.000	0.000	0.000	0.000
698	A	803	HOH	0	-0.009	0.000	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	804	HOH	0	-0.037	-0.030	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000
700	A	806	HOH	0	-0.008	-0.006	19.551	-0.010	-0.010	0.000	0.000	0.000	0.000
701	A	809	HOH	0	-0.024	-0.011	30.785	-0.007	-0.007	0.000	0.000	0.000	0.000
702	A	810	HOH	0	0.001	0.016	17.536	-0.011	-0.011	0.000	0.000	0.000	0.000
703	A	811	HOH	0	0.005	-0.005	46.495	0.001	0.001	0.000	0.000	0.000	0.000
704	A	815	HOH	0	-0.049	-0.029	54.125	0.001	0.001	0.000	0.000	0.000	0.000
705	A	816	HOH	0	-0.057	-0.038	30.420	-0.002	-0.002	0.000	0.000	0.000	0.000
706	A	818	HOH	0	-0.032	-0.012	40.845	0.002	0.002	0.000	0.000	0.000	0.000
707	A	820	HOH	0	-0.044	-0.032	51.668	0.001	0.001	0.000	0.000	0.000	0.000
708	A	821	HOH	0	-0.020	-0.018	61.201	0.001	0.001	0.000	0.000	0.000	0.000
709	A	822	HOH	0	-0.010	-0.011	2.481	-2.439	-1.899	1.776	-1.197	-1.119	-0.010
710	A	824	HOH	0	-0.008	-0.018	25.885	-0.009	-0.009	0.000	0.000	0.000	0.000
711	A	826	HOH	0	0.040	0.025	20.606	-0.006	-0.006	0.000	0.000	0.000	0.000
712	A	827	HOH	0	-0.016	-0.009	56.272	0.001	0.001	0.000	0.000	0.000	0.000
713	A	828	HOH	0	-0.035	-0.016	46.592	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	829	HOH	0	-0.034	-0.021	21.817	0.015	0.015	0.000	0.000	0.000	0.000
715	A	831	HOH	0	0.033	0.034	34.803	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	832	HOH	0	-0.057	-0.037	17.059	0.008	0.008	0.000	0.000	0.000	0.000
717	A	834	HOH	0	0.025	0.016	9.239	-0.146	-0.146	0.000	0.000	0.000	0.000
718	A	837	HOH	0	0.021	0.018	8.760	-0.130	-0.130	0.000	0.000	0.000	0.000
719	A	840	HOH	0	-0.058	-0.073	14.288	0.015	0.015	0.000	0.000	0.000	0.000
720	A	842	HOH	0	0.027	0.015	27.831	-0.003	-0.003	0.000	0.000	0.000	0.000
721	A	843	HOH	0	-0.013	-0.012	47.849	0.001	0.001	0.000	0.000	0.000	0.000
722	A	847	HOH	0	0.055	0.031	32.728	0.000	0.000	0.000	0.000	0.000	0.000
723	A	849	HOH	0	0.017	0.008	48.847	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	850	HOH	0	-0.054	-0.037	54.488	0.002	0.002	0.000	0.000	0.000	0.000
725	A	851	HOH	0	-0.053	-0.025	41.398	0.000	0.000	0.000	0.000	0.000	0.000
726	A	852	HOH	0	-0.028	-0.019	26.835	-0.011	-0.011	0.000	0.000	0.000	0.000
727	A	853	HOH	0	-0.030	-0.018	39.819	0.002	0.002	0.000	0.000	0.000	0.000
728	A	856	HOH	0	-0.031	-0.023	45.314	0.001	0.001	0.000	0.000	0.000	0.000
729	A	858	HOH	0	-0.019	-0.016	42.711	0.001	0.001	0.000	0.000	0.000	0.000
730	A	859	HOH	0	-0.025	-0.017	4.097	-1.302	-1.212	0.000	-0.022	-0.069	0.000
731	A	860	HOH	0	-0.001	0.002	55.394	0.001	0.001	0.000	0.000	0.000	0.000
732	A	861	HOH	0	0.041	0.031	28.831	0.003	0.003	0.000	0.000	0.000	0.000
733	A	862	HOH	0	-0.065	-0.035	9.157	0.108	0.108	0.000	0.000	0.000	0.000
734	A	865	HOH	0	-0.031	-0.036	54.012	0.000	0.000	0.000	0.000	0.000	0.000
735	A	866	HOH	0	-0.030	-0.030	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	867	HOH	0	-0.031	-0.019	26.229	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	869	HOH	0	-0.043	-0.030	28.914	-0.009	-0.009	0.000	0.000	0.000	0.000
738	A	870	HOH	0	0.027	0.023	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000

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