FMO DATABASE

FMODB ID: XM94Z

Calculation Name: 3TPD-A-Xray34

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3TPD

Chain ID: A

ChEMBL ID:

UniProt ID: P23874

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	637
LigandCharge	CL-=-1,PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8382222.56308
FMO2-HF: Nuclear repulsion	8207722.788891
FMO2-HF: Total energy	-174499.774188
FMO2-MP2: Total energy	-175004.267358

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.
9.906	1.773	7.43	2.356	-1.654	-0.017

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 : 0.041 / q_NPA : -0.012

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	LYS	1	0.912	0.922	3.791	2.719	3.479	-0.003	-0.299	-0.459	0.000
4	A	4	LEU	0	0.019	0.028	5.972	0.016	0.024	-0.001	-0.007	0.000	0.000
5	A	5	VAL	0	-0.011	-0.001	9.170	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.007	-0.006	11.307	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.020	0.003	13.556	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.028	0.049	17.752	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.046	-0.036	21.461	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.002	-0.005	20.967	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.027	0.023	21.338	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.901	0.951	11.235	0.274	0.274	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.008	-0.001	17.469	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.022	-0.012	15.378	0.031	0.031	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.856	-0.896	9.777	-0.544	-0.544	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.036	0.056	10.844	0.067	0.067	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.041	-0.025	6.714	-0.360	-0.360	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.960	0.987	7.388	0.900	0.900	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.013	7.419	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.042	0.015	8.448	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.004	0.005	9.446	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.009	0.006	11.466	0.024	0.024	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.033	-0.009	12.892	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.018	0.013	11.807	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.004	-0.005	11.610	0.055	0.055	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.049	0.025	12.440	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.888	0.967	13.526	0.232	0.232	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.010	-0.002	15.148	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.020	-0.011	16.440	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.010	-0.004	17.257	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.827	-0.931	17.921	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.064	-0.019	20.227	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.051	-0.038	20.651	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.023	0.030	23.863	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.023	0.035	25.805	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.977	0.996	27.758	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	-0.013	29.703	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.033	0.000	25.483	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.936	0.978	25.606	0.124	0.124	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.013	0.020	23.718	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.022	0.002	18.101	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.026	-0.027	22.262	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.015	0.003	24.542	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.003	0.021	24.260	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.036	-0.014	19.303	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.039	0.036	22.922	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	0.002	23.133	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.018	-0.010	20.920	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.994	0.994	19.397	0.061	0.061	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.013	0.007	18.783	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.013	-0.011	13.686	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.022	0.042	16.499	0.030	0.030	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.000	-0.032	15.643	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.048	0.028	17.627	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.804	-0.909	19.352	-0.186	-0.186	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.010	0.012	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.052	-0.017	15.124	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.009	-0.008	16.027	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.042	-0.040	17.860	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.018	0.017	18.909	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.025	-0.010	16.049	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.834	-0.911	18.314	-0.221	-0.221	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.004	0.002	19.903	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.041	-0.003	18.380	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.035	-0.006	17.560	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.030	0.013	22.035	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.695	-0.855	24.249	-0.140	-0.140	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.052	-0.034	26.581	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.029	0.007	24.826	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.061	0.034	25.189	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.004	-0.005	24.922	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.777	0.874	20.379	0.194	0.194	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.794	-0.886	21.458	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.832	0.911	23.074	0.094	0.094	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.022	0.004	18.958	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.004	-0.002	17.942	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.924	0.966	19.381	0.075	0.075	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.777	0.860	21.820	0.118	0.118	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.022	-0.013	17.538	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.001	0.013	16.969	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.001	0.013	14.644	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.930	0.948	6.701	0.592	0.592	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.022	-0.023	13.007	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.982	0.993	15.132	0.131	0.131	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.038	-0.002	13.544	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.077	0.033	14.846	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.018	0.004	6.643	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.842	-0.905	9.990	-0.663	-0.663	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	0.008	12.001	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.002	-0.009	13.812	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.060	-0.034	9.976	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.916	-0.940	12.063	-0.284	-0.284	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.026	-0.024	15.087	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.042	0.028	15.997	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.879	0.952	16.947	0.215	0.215	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.780	-0.838	18.169	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.013	0.018	19.605	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.032	0.023	22.345	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.010	0.032	23.775	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.063	-0.057	23.677	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.016	-0.001	17.766	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.038	-0.001	16.824	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.029	-0.025	13.085	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.022	-0.010	11.800	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.027	-0.001	8.296	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	106	NME	0	0.013	0.023	6.195	0.131	0.131	0.000	0.000	0.000	0.000
107	A	113	ACE	0	0.018	0.000	26.946	0.002	0.002	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.012	-0.028	24.571	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	115	MET	0	-0.035	0.008	26.331	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	ALA	0	0.003	0.008	27.730	0.008	0.008	0.000	0.000	0.000	0.000
111	A	117	TRP	0	-0.024	-0.021	28.270	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.945	-0.966	30.166	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.947	0.971	31.814	0.038	0.038	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.004	0.003	31.997	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.007	-0.002	35.842	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.784	-0.893	38.408	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.052	0.025	39.810	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.944	0.964	30.811	0.052	0.052	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.009	-0.010	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.864	-0.944	35.578	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.912	-0.949	32.756	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.068	-0.033	29.963	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.001	-0.014	31.317	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.005	0.009	33.632	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.013	0.015	28.976	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	TYR	0	-0.087	-0.038	26.121	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	133	NME	0	0.007	0.029	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	ACE	0	0.073	0.026	33.587	0.001	0.001	0.000	0.000	0.000	0.000
129	A	154	ALA	0	-0.018	-0.006	30.715	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	155	GLN	0	0.060	0.065	31.741	0.002	0.002	0.000	0.000	0.000	0.000
131	A	156	GLU	-1	-0.817	-0.895	25.721	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.981	1.009	28.752	0.109	0.109	0.000	0.000	0.000	0.000
133	A	158	THR	0	0.024	0.015	27.515	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.019	0.007	27.448	0.003	0.003	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.022	0.002	28.817	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.009	-0.003	29.888	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.812	0.901	31.721	0.059	0.059	0.000	0.000	0.000	0.000
138	A	163	ILE	0	0.016	0.001	33.521	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.018	0.022	37.011	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	ASN	0	0.009	-0.015	40.582	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.794	-0.874	38.294	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	167	TRP	0	0.030	0.004	34.855	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	168	CYS	0	-0.060	-0.037	32.558	0.005	0.005	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.050	0.043	26.939	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	170	PRO	0	-0.007	-0.001	25.632	0.007	0.007	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.972	0.982	24.801	0.060	0.060	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.023	0.008	20.891	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	173	ILE	0	0.044	0.029	17.487	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	174	THR	0	-0.019	0.001	21.447	0.002	0.002	0.000	0.000	0.000	0.000
150	A	175	PRO	0	-0.010	-0.003	24.975	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	176	THR	0	-0.007	-0.017	26.250	0.012	0.012	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.001	-0.041	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	178	HIS	0	0.085	0.054	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.005	0.013	29.296	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	180	ILE	0	-0.043	-0.018	31.720	0.006	0.006	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.771	0.867	32.611	0.075	0.075	0.000	0.000	0.000	0.000
157	A	182	LEU	0	0.032	0.010	33.775	0.005	0.005	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.005	-0.002	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.023	0.010	36.948	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	185	NME	0	-0.013	0.013	37.531	0.004	0.004	0.000	0.000	0.000	0.000
161	A	195	ACE	0	0.049	0.020	43.642	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	LEU	0	-0.006	-0.002	41.266	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	SER	0	0.000	0.013	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	198	GLN	0	-0.027	-0.019	43.882	0.000	0.000	0.000	0.000	0.000	0.000
165	A	199	SER	0	0.010	-0.007	39.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	VAL	0	0.015	0.034	39.473	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.736	-0.845	41.735	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	202	ASN	0	-0.022	-0.010	43.838	0.000	0.000	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.714	-0.848	38.343	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	204	TYR	0	-0.056	-0.027	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	205	TYR	0	0.064	0.052	44.189	0.001	0.001	0.000	0.000	0.000	0.000
172	A	206	CYS	0	-0.051	-0.028	44.240	0.001	0.001	0.000	0.000	0.000	0.000
173	A	207	LEU	0	-0.026	-0.014	39.729	0.000	0.000	0.000	0.000	0.000	0.000
174	A	208	LEU	0	0.062	0.046	44.206	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.017	0.004	47.401	0.001	0.001	0.000	0.000	0.000	0.000
176	A	210	ALA	0	-0.044	-0.020	45.095	0.001	0.001	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.876	0.952	45.539	0.048	0.048	0.000	0.000	0.000	0.000
178	A	212	GLU	-1	-0.912	-0.963	47.343	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	213	LEU	0	-0.051	-0.014	50.200	0.002	0.002	0.000	0.000	0.000	0.000
180	A	214	GLY	0	-0.003	-0.004	49.560	0.000	0.000	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.065	-0.032	44.668	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	216	ASN	0	-0.017	0.003	39.947	0.001	0.001	0.000	0.000	0.000	0.000
183	A	217	VAL	0	0.003	0.000	40.431	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	218	PRO	0	-0.027	0.001	37.287	0.001	0.001	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.703	-0.813	39.609	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	220	ALA	0	-0.034	-0.036	39.697	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	221	GLU	-1	-0.879	-0.911	40.519	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	222	ILE	0	0.018	0.011	41.079	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	223	ILE	0	-0.063	-0.031	37.189	0.002	0.002	0.000	0.000	0.000	0.000
190	A	224	LYS	1	0.896	0.943	41.822	0.035	0.035	0.000	0.000	0.000	0.000
191	A	225	ALA	0	-0.032	-0.011	39.591	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	GLY	0	0.051	0.031	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	227	ASN	0	-0.058	-0.029	42.820	0.002	0.002	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.047	-0.009	37.628	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.827	0.895	41.064	0.042	0.042	0.000	0.000	0.000	0.000
196	A	230	ALA	0	-0.001	-0.010	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	231	LEU	0	-0.012	0.000	38.116	0.003	0.003	0.000	0.000	0.000	0.000
198	A	232	ALA	0	-0.019	0.005	36.405	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.022	-0.007	35.322	0.004	0.004	0.000	0.000	0.000	0.000
200	A	234	GLU	-1	-0.889	-0.944	34.956	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	235	ARG	1	0.742	0.865	26.181	0.129	0.129	0.000	0.000	0.000	0.000
202	A	236	PHE	0	0.103	0.056	32.567	0.003	0.003	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.741	-0.827	28.084	-0.125	-0.125	0.000	0.000	0.000	0.000
204	A	238	ARG	1	0.771	0.871	25.039	0.128	0.128	0.000	0.000	0.000	0.000
205	A	239	ARG	1	0.997	1.003	30.921	0.084	0.084	0.000	0.000	0.000	0.000
206	A	240	TRP	0	0.016	0.008	32.462	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	241	ASN	0	0.007	0.010	33.720	0.003	0.003	0.000	0.000	0.000	0.000
208	A	242	ALA	0	0.026	-0.008	35.456	0.002	0.002	0.000	0.000	0.000	0.000
209	A	243	ARG	1	0.880	0.909	36.955	0.043	0.043	0.000	0.000	0.000	0.000
210	A	244	ARG	1	0.896	0.953	36.345	0.054	0.054	0.000	0.000	0.000	0.000
211	A	245	THR	0	-0.002	-0.007	34.244	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	246	VAL	0	-0.020	-0.019	29.023	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	247	LEU	0	0.006	0.022	29.495	0.003	0.003	0.000	0.000	0.000	0.000
214	A	248	LEU	0	-0.044	-0.023	27.984	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	249	ARG	1	0.868	0.948	22.664	0.168	0.168	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.078	-0.039	27.104	0.002	0.002	0.000	0.000	0.000	0.000
217	A	251	PRO	0	-0.067	-0.035	25.315	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	252	GLN	0	0.058	0.010	26.239	0.018	0.018	0.000	0.000	0.000	0.000
219	A	253	GLU	-1	-0.704	-0.783	25.890	-0.165	-0.165	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.708	-0.842	27.411	-0.129	-0.129	0.000	0.000	0.000	0.000
221	A	255	MET	0	0.016	-0.013	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	256	CYS	0	-0.020	0.013	27.734	0.005	0.005	0.000	0.000	0.000	0.000
223	A	257	GLN	0	0.003	0.031	22.643	0.012	0.012	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.014	0.009	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	259	PHE	0	0.003	0.003	28.719	0.004	0.004	0.000	0.000	0.000	0.000
226	A	260	GLY	0	0.033	0.019	25.328	0.004	0.004	0.000	0.000	0.000	0.000
227	A	261	LEU	0	-0.037	0.008	25.789	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	262	PRO	0	0.054	0.034	24.991	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	263	SER	0	0.095	0.033	25.571	0.014	0.014	0.000	0.000	0.000	0.000
230	A	264	SER	0	-0.030	-0.012	27.398	0.006	0.006	0.000	0.000	0.000	0.000
231	A	265	VAL	0	-0.018	0.004	29.352	0.008	0.008	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.897	0.968	30.998	0.103	0.103	0.000	0.000	0.000	0.000
233	A	267	TYR	0	-0.029	-0.082	32.624	0.002	0.002	0.000	0.000	0.000	0.000
234	A	268	GLU	-1	-0.744	-0.837	36.242	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	269	SER	0	-0.045	-0.029	38.659	0.001	0.001	0.000	0.000	0.000	0.000
236	A	270	ASP	-1	-0.798	-0.847	34.589	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.017	0.010	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	272	GLY	0	0.031	0.041	34.106	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	273	PRO	0	-0.093	-0.055	33.706	0.006	0.006	0.000	0.000	0.000	0.000
240	A	274	GLY	0	0.081	0.045	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	275	ILE	0	0.021	-0.003	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	276	ALA	0	-0.015	-0.007	42.276	0.000	0.000	0.000	0.000	0.000	0.000
243	A	277	ARG	1	0.868	0.913	32.723	0.084	0.084	0.000	0.000	0.000	0.000
244	A	278	ILE	0	0.042	0.020	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	279	MET	0	0.003	0.013	38.754	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	ALA	0	0.012	0.010	40.355	0.001	0.001	0.000	0.000	0.000	0.000
247	A	281	PHE	0	0.055	0.037	32.781	0.001	0.001	0.000	0.000	0.000	0.000
248	A	282	LEU	0	-0.001	0.002	37.614	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	MET	0	-0.080	-0.031	39.656	0.003	0.003	0.000	0.000	0.000	0.000
250	A	284	GLY	0	0.007	0.019	38.142	0.002	0.002	0.000	0.000	0.000	0.000
251	A	285	SER	0	-0.040	-0.020	37.479	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	286	SER	0	-0.034	-0.017	37.442	0.004	0.004	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.908	-0.966	39.519	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	288	ALA	0	0.001	0.016	41.875	0.001	0.001	0.000	0.000	0.000	0.000
255	A	289	LEU	0	0.011	-0.006	43.073	0.000	0.000	0.000	0.000	0.000	0.000
256	A	290	LYS	1	1.006	1.007	44.000	0.046	0.046	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-0.657	-0.793	39.377	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	292	ARG	1	0.822	0.889	42.556	0.049	0.049	0.000	0.000	0.000	0.000
259	A	293	TYR	0	-0.059	-0.027	44.535	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	ASP	-1	-0.836	-0.922	43.446	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	295	PHE	0	-0.006	-0.005	39.359	0.000	0.000	0.000	0.000	0.000	0.000
262	A	296	MET	0	0.011	-0.015	43.389	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	LYS	1	0.833	0.936	46.774	0.043	0.043	0.000	0.000	0.000	0.000
264	A	298	PHE	0	0.019	0.000	40.966	0.001	0.001	0.000	0.000	0.000	0.000
265	A	299	GLN	0	-0.026	-0.004	41.955	0.000	0.000	0.000	0.000	0.000	0.000
266	A	300	VAL	0	-0.002	0.002	46.215	0.001	0.001	0.000	0.000	0.000	0.000
267	A	301	PHE	0	0.016	0.007	45.189	0.001	0.001	0.000	0.000	0.000	0.000
268	A	302	GLN	0	0.015	-0.017	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	303	TRP	0	-0.022	-0.006	46.460	0.001	0.001	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.019	-0.006	49.485	0.001	0.001	0.000	0.000	0.000	0.000
271	A	305	ILE	0	0.003	0.000	45.284	0.001	0.001	0.000	0.000	0.000	0.000
272	A	306	GLY	0	0.047	0.031	48.431	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	307	ALA	0	-0.021	0.006	43.128	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	308	THR	0	-0.004	-0.008	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	309	ASP	-1	-0.736	-0.803	37.427	-0.074	-0.074	0.000	0.000	0.000	0.000
276	A	310	GLY	0	0.010	0.026	38.067	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	311	HIS	0	0.052	0.023	32.957	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	312	ALA	0	0.033	-0.001	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	313	LYS	1	0.712	0.852	26.394	0.143	0.143	0.000	0.000	0.000	0.000
280	A	314	ASN	0	-0.017	0.018	31.813	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	315	PHE	0	0.006	0.022	33.936	0.005	0.005	0.000	0.000	0.000	0.000
282	A	316	SER	0	0.036	0.002	31.011	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	317	VAL	0	-0.024	-0.003	30.705	0.008	0.008	0.000	0.000	0.000	0.000
284	A	318	PHE	0	-0.009	-0.001	30.552	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	319	ILE	0	-0.004	0.010	26.089	0.004	0.004	0.000	0.000	0.000	0.000
286	A	320	GLN	0	-0.006	-0.026	29.612	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	321	ALA	0	0.001	-0.005	29.908	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.004	0.007	30.036	0.005	0.005	0.000	0.000	0.000	0.000
289	A	323	GLY	0	-0.024	-0.020	29.649	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	324	SER	0	-0.012	0.016	30.491	0.000	0.000	0.000	0.000	0.000	0.000
291	A	325	TYR	0	-0.036	-0.044	32.198	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	326	ARG	1	0.875	0.954	33.931	0.071	0.071	0.000	0.000	0.000	0.000
293	A	327	LEU	0	-0.022	-0.003	34.964	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	328	THR	0	-0.039	0.005	32.337	0.001	0.001	0.000	0.000	0.000	0.000
295	A	329	PRO	0	-0.020	-0.011	35.778	0.002	0.002	0.000	0.000	0.000	0.000
296	A	330	PHE	0	0.035	0.025	36.758	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	331	TYR	0	-0.037	-0.028	32.070	0.000	0.000	0.000	0.000	0.000	0.000
298	A	332	ASP	-1	-0.802	-0.891	33.480	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	333	ILE	0	-0.003	0.022	37.033	0.001	0.001	0.000	0.000	0.000	0.000
300	A	334	ILE	0	0.001	-0.002	38.748	0.001	0.001	0.000	0.000	0.000	0.000
301	A	335	SER	0	0.011	-0.006	42.545	0.000	0.000	0.000	0.000	0.000	0.000
302	A	336	ALA	0	0.014	-0.002	45.704	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	PHE	0	0.032	0.002	46.788	0.002	0.002	0.000	0.000	0.000	0.000
304	A	338	PRO	0	-0.023	-0.013	47.823	0.002	0.002	0.000	0.000	0.000	0.000
305	A	339	VAL	0	-0.016	0.003	45.360	0.000	0.000	0.000	0.000	0.000	0.000
306	A	340	LEU	0	-0.050	-0.007	48.730	0.001	0.001	0.000	0.000	0.000	0.000
307	A	341	GLY	0	-0.023	-0.006	51.951	0.001	0.001	0.000	0.000	0.000	0.000
308	A	342	GLY	0	-0.021	0.000	50.685	0.001	0.001	0.000	0.000	0.000	0.000
309	A	343	THR	0	-0.037	-0.045	48.527	0.000	0.000	0.000	0.000	0.000	0.000
310	A	344	GLY	0	0.034	0.006	51.397	0.002	0.002	0.000	0.000	0.000	0.000
311	A	345	ILE	0	-0.081	-0.022	47.208	0.000	0.000	0.000	0.000	0.000	0.000
312	A	346	HIS	0	0.100	0.046	51.219	0.000	0.000	0.000	0.000	0.000	0.000
313	A	347	ILE	0	0.039	0.028	52.308	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	348	SER	0	-0.043	-0.011	53.112	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	349	ASP	-1	-0.858	-0.921	49.692	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.027	-0.005	47.769	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	351	LYS	1	0.922	0.957	46.101	0.041	0.041	0.000	0.000	0.000	0.000
318	A	352	LEU	0	0.027	0.028	45.212	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	353	ALA	0	0.033	0.030	39.784	0.000	0.000	0.000	0.000	0.000	0.000
320	A	354	MET	0	-0.112	-0.012	37.697	0.000	0.000	0.000	0.000	0.000	0.000
321	A	355	GLY	0	0.015	0.014	42.708	0.002	0.002	0.000	0.000	0.000	0.000
322	A	356	LEU	0	0.020	0.012	46.086	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	357	ASN	0	-0.005	-0.006	48.854	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	358	ALA	0	0.006	0.012	51.215	0.000	0.000	0.000	0.000	0.000	0.000
325	A	359	SER	0	-0.062	-0.054	54.215	0.000	0.000	0.000	0.000	0.000	0.000
326	A	360	LYS	1	0.929	0.978	55.973	0.027	0.027	0.000	0.000	0.000	0.000
327	A	361	GLY	0	0.026	0.037	51.813	0.000	0.000	0.000	0.000	0.000	0.000
328	A	362	LYS	1	0.867	0.948	44.317	0.049	0.049	0.000	0.000	0.000	0.000
329	A	363	LYS	1	0.813	0.891	50.220	0.034	0.034	0.000	0.000	0.000	0.000
330	A	364	THR	0	-0.009	-0.018	46.880	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	365	ALA	0	0.036	0.006	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	366	ILE	0	0.066	0.041	48.003	0.001	0.001	0.000	0.000	0.000	0.000
333	A	367	ASP	-1	-0.774	-0.874	51.864	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	368	LYS	1	0.913	0.956	54.604	0.031	0.031	0.000	0.000	0.000	0.000
335	A	369	ILE	0	0.019	0.032	50.528	0.001	0.001	0.000	0.000	0.000	0.000
336	A	370	TYR	0	-0.066	-0.044	54.942	0.001	0.001	0.000	0.000	0.000	0.000
337	A	371	PRO	0	0.077	0.035	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	372	ARG	1	0.840	0.908	56.529	0.028	0.028	0.000	0.000	0.000	0.000
339	A	373	HIS	0	0.016	0.011	53.217	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	374	PHE	0	0.039	0.028	49.290	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	375	LEU	0	0.011	0.020	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	376	ALA	0	0.027	0.017	54.791	0.000	0.000	0.000	0.000	0.000	0.000
343	A	377	THR	0	0.002	-0.023	48.287	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	378	ALA	0	0.039	0.017	50.401	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	379	LYS	1	0.976	1.003	51.500	0.030	0.030	0.000	0.000	0.000	0.000
346	A	380	VAL	0	-0.043	-0.012	49.752	0.000	0.000	0.000	0.000	0.000	0.000
347	A	381	LEU	0	0.001	0.025	45.502	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	382	ARG	1	0.934	0.970	47.437	0.039	0.039	0.000	0.000	0.000	0.000
349	A	383	PHE	0	-0.016	0.003	48.661	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	384	PRO	0	-0.009	-0.021	50.619	0.001	0.001	0.000	0.000	0.000	0.000
351	A	385	GLU	-1	-0.766	-0.875	53.963	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	386	VAL	0	0.007	-0.003	56.530	0.000	0.000	0.000	0.000	0.000	0.000
353	A	387	GLN	0	0.051	0.048	51.017	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	388	MET	0	0.004	0.018	51.812	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	389	HIS	0	0.055	0.057	54.240	0.000	0.000	0.000	0.000	0.000	0.000
356	A	390	GLU	-1	-0.846	-0.882	54.696	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	391	ILE	0	0.001	0.013	50.129	0.000	0.000	0.000	0.000	0.000	0.000
358	A	392	LEU	0	-0.042	-0.019	54.068	0.000	0.000	0.000	0.000	0.000	0.000
359	A	393	SER	0	0.010	-0.013	56.323	0.001	0.001	0.000	0.000	0.000	0.000
360	A	394	ASP	-1	-0.790	-0.862	55.238	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	395	PHE	0	0.005	-0.004	49.751	0.000	0.000	0.000	0.000	0.000	0.000
362	A	396	ALA	0	-0.012	0.000	55.993	0.001	0.001	0.000	0.000	0.000	0.000
363	A	397	ARG	1	0.856	0.911	58.715	0.031	0.031	0.000	0.000	0.000	0.000
364	A	398	MET	0	-0.005	0.008	54.845	0.000	0.000	0.000	0.000	0.000	0.000
365	A	399	ILE	0	0.016	0.016	53.510	0.000	0.000	0.000	0.000	0.000	0.000
366	A	400	PRO	0	-0.020	-0.008	57.066	0.000	0.000	0.000	0.000	0.000	0.000
367	A	401	ALA	0	0.072	0.029	59.470	0.000	0.000	0.000	0.000	0.000	0.000
368	A	402	ALA	0	-0.013	0.005	53.820	0.000	0.000	0.000	0.000	0.000	0.000
369	A	403	LEU	0	-0.060	-0.034	54.071	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	404	ASP	-1	-0.912	-0.951	56.064	-0.028	-0.028	0.000	0.000	0.000	0.000
371	A	405	ASN	0	-0.048	-0.025	55.704	0.001	0.001	0.000	0.000	0.000	0.000
372	A	406	VAL	0	0.003	0.001	50.926	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	407	LYS	1	0.906	0.952	52.984	0.029	0.029	0.000	0.000	0.000	0.000
374	A	408	THR	0	-0.031	0.002	55.214	0.000	0.000	0.000	0.000	0.000	0.000
375	A	409	SER	0	-0.001	0.010	50.061	0.000	0.000	0.000	0.000	0.000	0.000
376	A	410	LEU	0	-0.051	-0.009	50.214	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	411	PRO	0	-0.001	0.011	48.584	0.001	0.001	0.000	0.000	0.000	0.000
378	A	412	THR	0	0.095	0.058	51.699	0.000	0.000	0.000	0.000	0.000	0.000
379	A	413	ASP	-1	-0.770	-0.858	49.620	-0.036	-0.036	0.000	0.000	0.000	0.000
380	A	414	PHE	0	0.015	0.010	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	415	PRO	0	0.008	0.017	48.922	0.002	0.002	0.000	0.000	0.000	0.000
382	A	416	GLU	-1	-0.778	-0.879	52.153	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	417	ASN	0	0.002	0.005	50.928	0.000	0.000	0.000	0.000	0.000	0.000
384	A	418	VAL	0	-0.017	-0.007	48.580	0.000	0.000	0.000	0.000	0.000	0.000
385	A	419	VAL	0	0.054	0.029	51.549	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	420	THR	0	0.029	0.020	53.830	0.000	0.000	0.000	0.000	0.000	0.000
387	A	421	ALA	0	-0.002	0.024	52.554	0.000	0.000	0.000	0.000	0.000	0.000
388	A	422	VAL	0	0.012	0.000	49.819	0.000	0.000	0.000	0.000	0.000	0.000
389	A	423	GLU	-1	-0.829	-0.917	52.759	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	424	SER	0	-0.017	-0.010	55.804	0.001	0.001	0.000	0.000	0.000	0.000
391	A	425	ASN	0	0.015	0.010	54.110	0.001	0.001	0.000	0.000	0.000	0.000
392	A	426	VAL	0	0.052	0.036	52.420	0.000	0.000	0.000	0.000	0.000	0.000
393	A	427	LEU	0	0.025	0.013	55.151	0.000	0.000	0.000	0.000	0.000	0.000
394	A	428	ARG	1	0.849	0.935	57.497	0.031	0.031	0.000	0.000	0.000	0.000
395	A	429	LEU	0	-0.034	-0.013	53.529	0.001	0.001	0.000	0.000	0.000	0.000
396	A	430	HIS	0	0.004	0.009	57.460	0.000	0.000	0.000	0.000	0.000	0.000
397	A	431	GLY	0	0.055	0.031	58.485	0.001	0.001	0.000	0.000	0.000	0.000
398	A	432	ARG	1	0.766	0.858	56.686	0.032	0.032	0.000	0.000	0.000	0.000
399	A	433	LEU	0	0.024	0.018	55.601	0.000	0.000	0.000	0.000	0.000	0.000
400	A	434	SER	0	-0.033	-0.007	60.164	0.001	0.001	0.000	0.000	0.000	0.000
401	A	435	ARG	1	0.868	0.910	63.176	0.027	0.027	0.000	0.000	0.000	0.000
402	A	436	GLU	-1	-0.946	-0.967	61.483	-0.028	-0.028	0.000	0.000	0.000	0.000
403	A	437	TYR	0	-0.015	-0.052	59.523	0.000	0.000	0.000	0.000	0.000	0.000
404	A	438	NME	0	-0.026	0.015	62.789	0.001	0.001	0.000	0.000	0.000	0.000
405	A	441	CL-	-1	-0.859	-0.872	52.990	-0.036	-0.036	0.000	0.000	0.000	0.000
406	A	833	PO4	-3	-2.275	-2.550	57.248	-0.091	-0.091	0.000	0.000	0.000	0.000
407	A	442	HOH	0	0.010	0.006	42.501	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	HOH	0	-0.009	-0.017	40.443	0.001	0.001	0.000	0.000	0.000	0.000
409	A	445	HOH	0	-0.030	-0.040	33.154	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	446	HOH	0	0.030	0.017	40.742	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	447	HOH	0	-0.020	-0.033	42.952	0.000	0.000	0.000	0.000	0.000	0.000
412	A	449	HOH	0	0.037	0.026	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	450	HOH	0	-0.027	-0.022	44.533	0.001	0.001	0.000	0.000	0.000	0.000
414	A	451	HOH	0	-0.021	-0.019	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	452	HOH	0	-0.004	-0.018	24.021	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	453	HOH	0	-0.022	-0.013	51.744	0.000	0.000	0.000	0.000	0.000	0.000
417	A	454	HOH	0	-0.038	-0.026	30.038	0.003	0.003	0.000	0.000	0.000	0.000
418	A	455	HOH	0	0.002	-0.003	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	456	HOH	0	0.012	-0.013	23.735	0.006	0.006	0.000	0.000	0.000	0.000
420	A	457	HOH	0	0.000	-0.004	38.839	0.000	0.000	0.000	0.000	0.000	0.000
421	A	458	HOH	0	-0.058	-0.048	43.127	0.000	0.000	0.000	0.000	0.000	0.000
422	A	459	HOH	0	-0.007	-0.006	36.294	0.001	0.001	0.000	0.000	0.000	0.000
423	A	460	HOH	0	-0.033	-0.021	38.791	0.000	0.000	0.000	0.000	0.000	0.000
424	A	461	HOH	0	0.007	0.026	43.542	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	463	HOH	0	-0.007	-0.020	16.571	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	464	HOH	0	0.030	0.020	51.334	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	465	HOH	0	-0.003	0.000	22.518	0.005	0.005	0.000	0.000	0.000	0.000
428	A	466	HOH	0	-0.004	0.008	38.363	0.001	0.001	0.000	0.000	0.000	0.000
429	A	467	HOH	0	-0.019	-0.035	37.429	0.001	0.001	0.000	0.000	0.000	0.000
430	A	468	HOH	0	0.050	0.057	35.243	0.001	0.001	0.000	0.000	0.000	0.000
431	A	469	HOH	0	0.028	0.023	45.151	0.000	0.000	0.000	0.000	0.000	0.000
432	A	470	HOH	0	-0.078	-0.067	39.529	0.000	0.000	0.000	0.000	0.000	0.000
433	A	471	HOH	0	-0.001	0.004	38.452	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	472	HOH	0	-0.012	-0.010	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	474	HOH	0	-0.028	-0.042	40.963	0.000	0.000	0.000	0.000	0.000	0.000
436	A	475	HOH	0	-0.022	-0.007	53.581	0.000	0.000	0.000	0.000	0.000	0.000
437	A	476	HOH	0	-0.029	-0.028	34.260	0.001	0.001	0.000	0.000	0.000	0.000
438	A	477	HOH	0	0.039	0.038	62.912	0.000	0.000	0.000	0.000	0.000	0.000
439	A	478	HOH	0	0.013	0.004	56.228	0.000	0.000	0.000	0.000	0.000	0.000
440	A	479	HOH	0	-0.028	-0.018	44.999	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	480	HOH	0	0.006	0.002	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	481	HOH	0	-0.013	-0.007	55.813	0.000	0.000	0.000	0.000	0.000	0.000
443	A	482	HOH	0	-0.015	-0.022	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	484	HOH	0	-0.031	-0.015	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	485	HOH	0	0.024	0.021	48.587	0.000	0.000	0.000	0.000	0.000	0.000
446	A	486	HOH	0	-0.026	-0.020	29.996	0.003	0.003	0.000	0.000	0.000	0.000
447	A	488	HOH	0	-0.022	-0.019	27.729	0.001	0.001	0.000	0.000	0.000	0.000
448	A	489	HOH	0	0.013	0.001	24.748	0.005	0.005	0.000	0.000	0.000	0.000
449	A	490	HOH	0	-0.063	-0.044	35.151	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	491	HOH	0	-0.010	0.001	37.441	0.001	0.001	0.000	0.000	0.000	0.000
451	A	492	HOH	0	-0.044	-0.033	60.216	0.000	0.000	0.000	0.000	0.000	0.000
452	A	493	HOH	0	0.012	0.011	55.779	0.000	0.000	0.000	0.000	0.000	0.000
453	A	494	HOH	0	-0.027	-0.034	54.634	0.000	0.000	0.000	0.000	0.000	0.000
454	A	495	HOH	0	0.022	0.014	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	496	HOH	0	0.011	0.002	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	497	HOH	0	0.001	-0.015	49.342	0.000	0.000	0.000	0.000	0.000	0.000
457	A	498	HOH	0	0.022	0.011	24.183	0.003	0.003	0.000	0.000	0.000	0.000
458	A	499	HOH	0	0.012	0.003	25.819	0.002	0.002	0.000	0.000	0.000	0.000
459	A	500	HOH	0	-0.021	-0.011	18.574	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	501	HOH	0	0.027	0.039	39.683	0.001	0.001	0.000	0.000	0.000	0.000
461	A	502	HOH	0	-0.028	-0.015	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	503	HOH	0	-0.004	-0.004	36.708	0.000	0.000	0.000	0.000	0.000	0.000
463	A	505	HOH	0	-0.025	-0.030	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	506	HOH	0	-0.019	-0.023	56.581	0.000	0.000	0.000	0.000	0.000	0.000
465	A	507	HOH	0	-0.022	-0.023	23.892	0.000	0.000	0.000	0.000	0.000	0.000
466	A	508	HOH	0	-0.008	-0.002	46.295	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	509	HOH	0	-0.052	-0.035	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	510	HOH	0	-0.047	-0.046	61.528	0.000	0.000	0.000	0.000	0.000	0.000
469	A	511	HOH	0	-0.049	-0.040	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	512	HOH	0	0.041	0.025	24.711	0.001	0.001	0.000	0.000	0.000	0.000
471	A	513	HOH	0	0.036	0.023	43.216	0.000	0.000	0.000	0.000	0.000	0.000
472	A	514	HOH	0	-0.035	-0.053	52.750	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	515	HOH	0	-0.028	-0.046	48.146	0.000	0.000	0.000	0.000	0.000	0.000
474	A	516	HOH	0	-0.050	-0.047	42.511	0.000	0.000	0.000	0.000	0.000	0.000
475	A	517	HOH	0	-0.016	-0.031	57.353	0.000	0.000	0.000	0.000	0.000	0.000
476	A	518	HOH	0	-0.005	0.000	59.085	0.000	0.000	0.000	0.000	0.000	0.000
477	A	519	HOH	0	-0.033	-0.029	33.915	0.000	0.000	0.000	0.000	0.000	0.000
478	A	522	HOH	0	-0.010	-0.020	39.464	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	523	HOH	0	0.056	0.030	36.369	0.000	0.000	0.000	0.000	0.000	0.000
480	A	526	HOH	0	0.041	0.038	5.940	0.122	0.122	0.000	0.000	0.000	0.000
481	A	527	HOH	0	-0.004	0.003	61.717	0.000	0.000	0.000	0.000	0.000	0.000
482	A	529	HOH	0	-0.050	-0.029	42.825	0.001	0.001	0.000	0.000	0.000	0.000
483	A	530	HOH	0	0.013	0.012	43.044	0.000	0.000	0.000	0.000	0.000	0.000
484	A	531	HOH	0	-0.036	-0.035	54.408	0.000	0.000	0.000	0.000	0.000	0.000
485	A	532	HOH	0	0.008	-0.006	44.434	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	533	HOH	0	0.008	0.003	25.138	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	534	HOH	0	-0.038	-0.041	11.029	-0.010	-0.010	0.000	0.000	0.000	0.000
488	A	536	HOH	0	-0.013	-0.004	25.329	0.004	0.004	0.000	0.000	0.000	0.000
489	A	537	HOH	0	-0.047	-0.045	30.622	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	538	HOH	0	-0.047	-0.040	20.958	0.008	0.008	0.000	0.000	0.000	0.000
491	A	539	HOH	0	-0.028	-0.027	57.840	0.000	0.000	0.000	0.000	0.000	0.000
492	A	541	HOH	0	0.040	0.024	37.348	0.000	0.000	0.000	0.000	0.000	0.000
493	A	542	HOH	0	0.001	0.002	39.414	0.000	0.000	0.000	0.000	0.000	0.000
494	A	543	HOH	0	0.001	-0.006	43.411	0.001	0.001	0.000	0.000	0.000	0.000
495	A	545	HOH	0	-0.049	-0.034	29.349	0.002	0.002	0.000	0.000	0.000	0.000
496	A	547	HOH	0	0.008	-0.006	24.811	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	549	HOH	0	0.002	-0.028	54.398	0.001	0.001	0.000	0.000	0.000	0.000
498	A	551	HOH	0	-0.009	0.011	24.227	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	553	HOH	0	0.029	0.019	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	554	HOH	0	0.039	0.019	20.915	-0.009	-0.009	0.000	0.000	0.000	0.000
501	A	556	HOH	0	-0.050	-0.031	34.734	0.002	0.002	0.000	0.000	0.000	0.000
502	A	557	HOH	0	-0.018	-0.012	52.925	0.000	0.000	0.000	0.000	0.000	0.000
503	A	558	HOH	0	0.071	0.075	44.506	0.000	0.000	0.000	0.000	0.000	0.000
504	A	561	HOH	0	-0.054	-0.046	54.009	0.000	0.000	0.000	0.000	0.000	0.000
505	A	562	HOH	0	-0.053	-0.046	36.251	0.000	0.000	0.000	0.000	0.000	0.000
506	A	564	HOH	0	-0.007	-0.008	30.292	0.003	0.003	0.000	0.000	0.000	0.000
507	A	565	HOH	0	-0.033	-0.023	34.853	0.000	0.000	0.000	0.000	0.000	0.000
508	A	566	HOH	0	-0.009	-0.009	60.108	0.000	0.000	0.000	0.000	0.000	0.000
509	A	568	HOH	0	-0.039	-0.030	38.422	0.001	0.001	0.000	0.000	0.000	0.000
510	A	569	HOH	0	-0.014	-0.023	51.820	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	570	HOH	0	-0.015	-0.039	13.650	-0.014	-0.014	0.000	0.000	0.000	0.000
512	A	571	HOH	0	0.020	0.016	37.208	0.000	0.000	0.000	0.000	0.000	0.000
513	A	572	HOH	0	0.025	0.023	58.072	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	575	HOH	0	-0.029	-0.017	40.552	0.001	0.001	0.000	0.000	0.000	0.000
515	A	576	HOH	0	-0.070	-0.050	57.131	0.000	0.000	0.000	0.000	0.000	0.000
516	A	577	HOH	0	-0.033	-0.023	25.110	0.001	0.001	0.000	0.000	0.000	0.000
517	A	579	HOH	0	-0.038	-0.030	43.386	0.001	0.001	0.000	0.000	0.000	0.000
518	A	580	HOH	0	-0.039	-0.031	52.697	0.000	0.000	0.000	0.000	0.000	0.000
519	A	581	HOH	0	-0.026	-0.013	23.432	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	583	HOH	0	-0.026	-0.019	54.376	0.000	0.000	0.000	0.000	0.000	0.000
521	A	584	HOH	0	-0.031	-0.020	54.194	0.000	0.000	0.000	0.000	0.000	0.000
522	A	587	HOH	0	-0.022	-0.030	38.016	0.000	0.000	0.000	0.000	0.000	0.000
523	A	588	HOH	0	-0.001	-0.012	7.650	-0.049	-0.049	0.000	0.000	0.000	0.000
524	A	589	HOH	0	-0.024	-0.020	13.976	-0.010	-0.010	0.000	0.000	0.000	0.000
525	A	592	HOH	0	-0.006	0.001	46.448	0.000	0.000	0.000	0.000	0.000	0.000
526	A	593	HOH	0	-0.018	-0.015	22.399	-0.007	-0.007	0.000	0.000	0.000	0.000
527	A	594	HOH	0	0.000	-0.002	54.751	0.000	0.000	0.000	0.000	0.000	0.000
528	A	596	HOH	0	-0.043	-0.028	36.693	0.001	0.001	0.000	0.000	0.000	0.000
529	A	597	HOH	0	-0.032	-0.034	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	600	HOH	0	-0.043	-0.038	28.581	0.001	0.001	0.000	0.000	0.000	0.000
531	A	601	HOH	0	0.023	0.017	33.830	0.001	0.001	0.000	0.000	0.000	0.000
532	A	603	HOH	0	0.014	0.016	22.938	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	604	HOH	0	-0.006	-0.006	56.424	0.000	0.000	0.000	0.000	0.000	0.000
534	A	605	HOH	0	-0.044	-0.034	56.666	0.000	0.000	0.000	0.000	0.000	0.000
535	A	606	HOH	0	0.009	-0.005	26.339	0.000	0.000	0.000	0.000	0.000	0.000
536	A	609	HOH	0	-0.011	-0.007	41.199	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	610	HOH	0	-0.007	-0.010	39.533	0.001	0.001	0.000	0.000	0.000	0.000
538	A	612	HOH	0	-0.029	-0.031	51.908	0.001	0.001	0.000	0.000	0.000	0.000
539	A	613	HOH	0	-0.017	-0.025	60.458	0.000	0.000	0.000	0.000	0.000	0.000
540	A	615	HOH	0	-0.025	-0.021	15.624	0.003	0.003	0.000	0.000	0.000	0.000
541	A	616	HOH	0	-0.028	-0.023	62.107	0.000	0.000	0.000	0.000	0.000	0.000
542	A	617	HOH	0	-0.058	-0.054	54.033	0.000	0.000	0.000	0.000	0.000	0.000
543	A	620	HOH	0	-0.023	-0.015	54.615	0.000	0.000	0.000	0.000	0.000	0.000
544	A	621	HOH	0	0.023	0.012	15.768	0.002	0.002	0.000	0.000	0.000	0.000
545	A	622	HOH	0	0.009	0.007	63.993	0.000	0.000	0.000	0.000	0.000	0.000
546	A	623	HOH	0	0.011	0.005	48.659	0.000	0.000	0.000	0.000	0.000	0.000
547	A	624	HOH	0	-0.037	-0.046	20.632	-0.006	-0.006	0.000	0.000	0.000	0.000
548	A	625	HOH	0	-0.008	-0.016	28.735	0.001	0.001	0.000	0.000	0.000	0.000
549	A	628	HOH	0	-0.045	-0.086	22.984	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	629	HOH	0	-0.052	-0.048	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	630	HOH	0	-0.035	-0.057	45.023	0.001	0.001	0.000	0.000	0.000	0.000
552	A	631	HOH	0	0.006	0.021	2.399	6.946	-1.955	7.434	2.662	-1.195	-0.017
553	A	634	HOH	0	-0.007	-0.034	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	636	HOH	0	-0.042	-0.039	28.907	0.000	0.000	0.000	0.000	0.000	0.000
555	A	637	HOH	0	-0.021	-0.014	34.456	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	640	HOH	0	-0.028	-0.027	44.021	0.000	0.000	0.000	0.000	0.000	0.000
557	A	641	HOH	0	-0.026	-0.014	49.440	0.000	0.000	0.000	0.000	0.000	0.000
558	A	647	HOH	0	-0.011	-0.035	45.658	0.000	0.000	0.000	0.000	0.000	0.000
559	A	651	HOH	0	-0.035	-0.027	56.691	0.000	0.000	0.000	0.000	0.000	0.000
560	A	654	HOH	0	-0.052	-0.058	23.622	0.004	0.004	0.000	0.000	0.000	0.000
561	A	655	HOH	0	-0.028	-0.017	39.786	0.000	0.000	0.000	0.000	0.000	0.000
562	A	659	HOH	0	-0.008	-0.017	11.977	0.006	0.006	0.000	0.000	0.000	0.000
563	A	664	HOH	0	-0.072	-0.062	55.735	0.000	0.000	0.000	0.000	0.000	0.000
564	A	667	HOH	0	-0.023	-0.024	29.993	0.000	0.000	0.000	0.000	0.000	0.000
565	A	668	HOH	0	0.007	0.007	47.148	0.000	0.000	0.000	0.000	0.000	0.000
566	A	669	HOH	0	-0.039	-0.032	25.140	0.001	0.001	0.000	0.000	0.000	0.000
567	A	670	HOH	0	-0.014	-0.009	31.995	0.001	0.001	0.000	0.000	0.000	0.000
568	A	672	HOH	0	-0.030	-0.022	30.198	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	673	HOH	0	-0.026	-0.017	41.973	0.000	0.000	0.000	0.000	0.000	0.000
570	A	675	HOH	0	-0.017	-0.011	32.357	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	676	HOH	0	-0.053	-0.034	46.705	0.000	0.000	0.000	0.000	0.000	0.000
572	A	677	HOH	0	-0.028	-0.019	27.827	0.002	0.002	0.000	0.000	0.000	0.000
573	A	679	HOH	0	-0.026	-0.021	58.213	0.000	0.000	0.000	0.000	0.000	0.000
574	A	680	HOH	0	-0.016	-0.028	58.062	0.000	0.000	0.000	0.000	0.000	0.000
575	A	685	HOH	0	0.032	0.024	17.657	-0.010	-0.010	0.000	0.000	0.000	0.000
576	A	686	HOH	0	-0.022	-0.020	25.525	0.001	0.001	0.000	0.000	0.000	0.000
577	A	687	HOH	0	-0.033	-0.034	21.398	-0.006	-0.006	0.000	0.000	0.000	0.000
578	A	688	HOH	0	-0.054	-0.038	37.652	0.000	0.000	0.000	0.000	0.000	0.000
579	A	690	HOH	0	-0.041	-0.035	55.696	0.000	0.000	0.000	0.000	0.000	0.000
580	A	691	HOH	0	-0.020	-0.025	19.529	0.005	0.005	0.000	0.000	0.000	0.000
581	A	692	HOH	0	0.031	0.032	47.499	0.000	0.000	0.000	0.000	0.000	0.000
582	A	693	HOH	0	-0.040	-0.034	14.120	0.008	0.008	0.000	0.000	0.000	0.000
583	A	694	HOH	0	0.003	-0.001	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	695	HOH	0	-0.026	-0.015	58.437	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	696	HOH	0	0.017	0.016	21.573	0.004	0.004	0.000	0.000	0.000	0.000
586	A	697	HOH	0	-0.041	-0.037	63.395	0.000	0.000	0.000	0.000	0.000	0.000
587	A	698	HOH	0	0.041	0.021	41.783	0.000	0.000	0.000	0.000	0.000	0.000
588	A	699	HOH	0	-0.043	-0.036	50.083	0.001	0.001	0.000	0.000	0.000	0.000
589	A	701	HOH	0	-0.001	-0.003	35.381	0.000	0.000	0.000	0.000	0.000	0.000
590	A	702	HOH	0	-0.038	-0.024	29.273	0.002	0.002	0.000	0.000	0.000	0.000
591	A	703	HOH	0	-0.008	-0.008	58.712	0.000	0.000	0.000	0.000	0.000	0.000
592	A	707	HOH	0	-0.018	-0.027	41.354	0.000	0.000	0.000	0.000	0.000	0.000
593	A	709	HOH	0	-0.011	-0.009	48.216	0.000	0.000	0.000	0.000	0.000	0.000
594	A	712	HOH	0	0.012	-0.005	16.442	-0.019	-0.019	0.000	0.000	0.000	0.000
595	A	713	HOH	0	-0.020	-0.018	40.396	0.001	0.001	0.000	0.000	0.000	0.000
596	A	714	HOH	0	-0.045	-0.032	49.857	0.000	0.000	0.000	0.000	0.000	0.000
597	A	715	HOH	0	-0.012	-0.019	10.368	-0.011	-0.011	0.000	0.000	0.000	0.000
598	A	716	HOH	0	0.043	0.027	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
599	A	719	HOH	0	0.022	0.027	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	721	HOH	0	0.035	0.026	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	723	HOH	0	-0.009	-0.012	62.572	0.000	0.000	0.000	0.000	0.000	0.000
602	A	726	HOH	0	0.043	0.027	19.384	-0.009	-0.009	0.000	0.000	0.000	0.000
603	A	728	HOH	0	-0.019	-0.015	33.057	0.000	0.000	0.000	0.000	0.000	0.000
604	A	729	HOH	0	-0.035	-0.018	59.190	0.000	0.000	0.000	0.000	0.000	0.000
605	A	730	HOH	0	-0.043	-0.035	37.059	0.001	0.001	0.000	0.000	0.000	0.000
606	A	732	HOH	0	0.013	0.012	48.634	0.001	0.001	0.000	0.000	0.000	0.000
607	A	736	HOH	0	0.041	0.026	41.298	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	737	HOH	0	0.034	0.029	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	740	HOH	0	-0.016	0.002	11.299	-0.015	-0.015	0.000	0.000	0.000	0.000
610	A	743	HOH	0	-0.003	0.005	23.446	-0.005	-0.005	0.000	0.000	0.000	0.000
611	A	747	HOH	0	-0.010	-0.020	33.582	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	749	HOH	0	0.022	0.009	61.604	0.000	0.000	0.000	0.000	0.000	0.000
613	A	750	HOH	0	0.015	0.019	35.410	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	751	HOH	0	-0.031	-0.020	25.535	0.002	0.002	0.000	0.000	0.000	0.000
615	A	752	HOH	0	-0.057	-0.053	57.582	0.000	0.000	0.000	0.000	0.000	0.000
616	A	753	HOH	0	0.023	0.016	48.607	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	757	HOH	0	-0.005	-0.007	61.236	0.000	0.000	0.000	0.000	0.000	0.000
618	A	760	HOH	0	-0.003	-0.002	19.326	0.007	0.007	0.000	0.000	0.000	0.000
619	A	761	HOH	0	-0.006	-0.009	28.681	-0.004	-0.004	0.000	0.000	0.000	0.000
620	A	762	HOH	0	-0.057	-0.036	44.336	0.001	0.001	0.000	0.000	0.000	0.000
621	A	763	HOH	0	0.024	0.023	62.087	0.000	0.000	0.000	0.000	0.000	0.000
622	A	764	HOH	0	0.006	0.014	18.916	-0.013	-0.013	0.000	0.000	0.000	0.000
623	A	770	HOH	0	0.027	0.012	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	777	HOH	0	-0.012	-0.020	24.622	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	778	HOH	0	-0.051	-0.043	31.248	0.000	0.000	0.000	0.000	0.000	0.000
626	A	781	HOH	0	-0.041	-0.027	66.297	0.000	0.000	0.000	0.000	0.000	0.000
627	A	783	HOH	0	-0.035	-0.018	37.320	0.001	0.001	0.000	0.000	0.000	0.000
628	A	785	HOH	0	0.036	0.024	22.077	0.002	0.002	0.000	0.000	0.000	0.000
629	A	787	HOH	0	-0.003	-0.027	40.861	0.001	0.001	0.000	0.000	0.000	0.000
630	A	788	HOH	0	-0.011	-0.008	43.928	0.000	0.000	0.000	0.000	0.000	0.000
631	A	789	HOH	0	-0.053	-0.045	18.166	0.009	0.009	0.000	0.000	0.000	0.000
632	A	792	HOH	0	0.011	0.004	43.997	0.000	0.000	0.000	0.000	0.000	0.000
633	A	793	HOH	0	-0.033	-0.021	54.121	0.000	0.000	0.000	0.000	0.000	0.000
634	A	798	HOH	0	0.014	0.009	45.896	0.000	0.000	0.000	0.000	0.000	0.000
635	A	800	HOH	0	0.035	0.025	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
636	A	802	HOH	0	0.025	0.024	26.088	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	803	HOH	0	-0.029	-0.023	25.876	0.000	0.000	0.000	0.000	0.000	0.000

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