FMO DATABASE

FMODB ID: XVK41

Calculation Name: 2HHC-A-Xray41

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 2HHC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AQ17

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	513
LigandCharge	PO4=-2,TRS=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5354298.417055
FMO2-HF: Nuclear repulsion	5216762.515144
FMO2-HF: Total energy	-137535.901911
FMO2-MP2: Total energy	-137924.422103

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.
-3.272	-2.452	2.838	-2.116	-1.542	-0.007

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 : -0.016 / q_NPA : -0.014

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	0.942	0.976	3.858	1.156	1.843	-0.009	-0.256	-0.423	0.000
4	A	4	GLU	-1	-0.838	-0.872	6.719	-0.415	-0.415	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.815	0.885	10.120	0.689	0.689	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.032	0.009	12.952	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.005	-0.002	16.638	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.010	0.010	20.283	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.006	0.009	22.847	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.799	0.886	26.315	0.093	0.093	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.766	0.859	28.920	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.847	0.934	31.725	0.071	0.071	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.014	0.018	35.589	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.044	0.025	38.466	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.047	-0.003	36.553	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	0.004	37.052	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.713	-0.848	36.114	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.051	-0.005	33.668	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.056	0.023	32.484	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.038	-0.008	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.027	-0.023	31.373	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.026	0.028	26.954	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.008	27.787	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.050	-0.034	28.176	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.064	0.035	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.031	-0.020	23.624	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.005	-0.002	23.470	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.018	-0.016	19.887	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.027	0.011	19.346	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.002	0.005	18.766	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.826	0.933	19.693	0.196	0.196	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.032	-0.022	16.830	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.005	0.020	14.654	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.726	0.871	13.789	0.302	0.302	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.020	-0.020	14.814	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.019	0.000	16.968	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.021	0.020	19.639	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.035	-0.017	22.182	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.697	-0.821	25.584	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.039	-0.033	27.406	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.797	0.887	25.689	0.081	0.081	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.056	0.024	31.835	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.019	-0.007	35.113	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.024	-0.015	36.633	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.045	-0.022	39.322	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	0.005	36.418	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.935	39.209	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.034	0.030	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.048	0.031	35.884	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.017	-0.024	31.505	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.016	0.049	31.276	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.006	-0.014	27.141	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.065	0.021	31.021	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.022	0.017	29.683	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	-0.015	29.828	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.021	0.032	32.608	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.030	-0.012	35.375	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.029	-0.020	32.787	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.758	-0.832	32.920	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.020	0.015	28.273	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.020	0.015	25.898	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.875	-0.947	21.897	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.767	-0.834	21.400	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.004	0.014	23.110	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.017	-0.011	24.025	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.036	-0.017	21.507	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.047	0.002	19.380	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.048	0.031	15.858	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.041	-0.030	19.068	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.004	0.011	17.570	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.009	0.006	21.925	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.728	-0.831	24.749	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.756	-0.865	26.256	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.874	0.932	20.038	0.097	0.097	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.024	0.002	22.562	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.033	-0.018	23.966	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.077	-0.038	22.251	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.025	0.002	17.119	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.044	-0.022	17.579	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.003	0.004	16.493	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.008	0.049	12.680	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.076	0.068	15.254	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.009	-0.027	14.221	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.022	-0.009	17.100	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.002	0.019	19.936	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.060	0.023	22.229	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.914	0.949	22.680	0.139	0.139	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.045	0.032	25.090	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.028	-0.020	23.825	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.071	-0.014	20.900	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.803	0.916	23.620	0.082	0.082	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.036	0.015	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.086	0.028	27.630	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.037	-0.016	29.361	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.904	-0.952	30.859	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.048	-0.009	29.165	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.026	-0.010	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.010	0.008	35.071	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.818	0.899	30.525	0.078	0.078	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.025	0.028	35.717	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.736	-0.870	37.236	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.921	-0.959	37.998	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.011	0.016	30.940	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.057	-0.013	33.493	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.086	-0.059	33.777	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.884	0.958	32.333	0.064	0.064	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.689	-0.805	29.284	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.782	0.882	30.118	0.066	0.066	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.835	-0.888	31.641	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.743	-0.852	28.101	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.001	-0.018	25.331	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.062	-0.018	27.527	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.873	-0.911	28.384	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.010	0.002	21.715	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.018	-0.031	24.139	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.007	0.002	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.011	0.022	24.559	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.910	0.945	23.078	0.144	0.144	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.904	-0.961	19.913	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.731	-0.836	15.472	-0.418	-0.418	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.004	0.027	18.372	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.912	-0.986	13.974	-0.478	-0.478	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.105	-0.026	14.637	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.041	0.005	11.514	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.017	-0.018	14.381	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.036	-0.016	17.578	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.017	0.006	20.722	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	-0.008	23.750	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.720	-0.848	26.660	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.041	0.025	29.803	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.057	-0.006	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.058	0.036	28.335	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.032	-0.012	32.695	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.045	0.003	35.708	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.815	0.907	31.030	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	CYS	0	0.038	0.020	30.175	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.019	0.017	31.240	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.781	-0.885	33.211	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.830	-0.894	32.619	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.018	0.009	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.706	-0.820	31.009	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.780	0.856	33.733	0.070	0.070	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.031	-0.007	28.031	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.042	0.035	28.100	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.036	-0.022	31.396	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.894	0.962	33.596	0.074	0.074	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.051	-0.020	29.155	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.066	0.060	29.614	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.887	0.955	31.977	0.053	0.053	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.006	-0.003	34.978	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.896	0.928	32.973	0.047	0.047	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.041	-0.043	38.325	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-1.159	-1.145	40.558	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.015	0.014	39.980	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.811	0.907	38.028	0.044	0.044	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.051	0.031	43.456	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.829	0.891	46.510	0.031	0.031	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.003	0.002	43.488	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.879	-0.927	45.947	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.018	-0.006	48.683	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.000	0.004	50.045	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.013	-0.007	49.945	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.853	-0.908	52.055	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.891	-0.934	54.472	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.062	-0.023	55.330	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.048	-0.002	51.560	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.032	0.007	54.746	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.003	-0.001	55.936	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.003	-0.017	57.632	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.041	-0.003	56.777	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.004	0.014	54.232	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.032	0.010	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.046	0.018	52.506	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.007	-0.015	53.567	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.013	0.004	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.008	-0.012	51.835	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.902	0.953	46.136	0.040	0.040	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.054	-0.033	51.678	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	NME	0	0.048	0.046	52.600	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	190	ACE	0	-0.014	-0.017	63.487	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	TRP	0	0.019	-0.019	64.135	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	ALA	0	0.064	0.048	65.972	0.000	0.000	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.889	-0.940	60.698	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	194	SER	0	-0.062	-0.044	61.471	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	GLU	-1	-0.832	-0.885	62.513	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	196	LEU	0	0.018	0.018	62.203	0.000	0.000	0.000	0.000	0.000	0.000
187	A	197	ALA	0	0.020	0.002	58.914	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.004	0.008	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	199	HIS	0	0.012	-0.026	62.505	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	GLN	0	0.013	0.010	59.430	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	VAL	0	0.041	0.022	57.545	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	CYS	0	-0.030	-0.009	60.034	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	MET	0	-0.049	-0.003	62.463	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.046	0.025	57.932	0.000	0.000	0.000	0.000	0.000	0.000
195	A	205	ILE	0	0.013	0.011	59.379	0.000	0.000	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.856	0.901	61.041	0.022	0.022	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.938	0.972	58.841	0.031	0.031	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.069	0.028	58.397	0.000	0.000	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.917	0.958	60.033	0.023	0.023	0.000	0.000	0.000	0.000
200	A	210	ALA	0	-0.058	-0.012	62.920	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	LEU	0	-0.081	-0.009	58.254	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.011	-0.009	61.950	0.001	0.001	0.000	0.000	0.000	0.000
203	A	213	TYR	0	-0.043	-0.053	56.986	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	214	PRO	0	-0.027	-0.010	57.752	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	LYS	1	0.924	0.977	56.092	0.029	0.029	0.000	0.000	0.000	0.000
206	A	216	PRO	0	0.040	0.029	61.429	0.000	0.000	0.000	0.000	0.000	0.000
207	A	217	VAL	0	0.042	0.021	60.540	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.891	0.989	59.260	0.025	0.025	0.000	0.000	0.000	0.000
209	A	219	VAL	0	-0.017	-0.003	58.333	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	220	PHE	0	0.002	0.012	50.134	0.001	0.001	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.006	0.005	54.787	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	222	CYS	0	-0.043	-0.004	50.424	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	THR	0	-0.016	-0.031	52.497	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.866	-0.941	51.076	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	225	SER	0	-0.036	-0.006	53.056	0.001	0.001	0.000	0.000	0.000	0.000
216	A	226	ALA	0	0.069	0.014	56.814	0.000	0.000	0.000	0.000	0.000	0.000
217	A	227	GLN	0	0.048	0.022	59.484	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	VAL	0	0.024	0.013	57.953	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	LEU	0	0.038	0.017	58.009	0.000	0.000	0.000	0.000	0.000	0.000
220	A	230	ASP	-1	-0.848	-0.903	60.152	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.031	0.012	63.590	0.000	0.000	0.000	0.000	0.000	0.000
222	A	232	VAL	0	0.009	-0.004	60.156	0.000	0.000	0.000	0.000	0.000	0.000
223	A	233	SER	0	-0.023	-0.024	62.084	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	GLY	0	0.004	0.010	64.120	0.001	0.001	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.045	-0.003	65.834	0.001	0.001	0.000	0.000	0.000	0.000
226	A	236	PHE	0	-0.048	-0.029	64.142	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.010	0.029	66.105	0.000	0.000	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.825	-0.895	63.215	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	239	VAL	0	0.009	0.022	59.837	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	240	PHE	0	0.001	0.012	54.827	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.017	0.007	55.387	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	242	VAL	0	-0.017	-0.010	50.774	0.001	0.001	0.000	0.000	0.000	0.000
233	A	243	PRO	0	0.007	0.005	53.845	0.000	0.000	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.890	0.920	50.964	0.030	0.030	0.000	0.000	0.000	0.000
235	A	245	NME	0	0.011	0.026	54.061	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ACE	0	0.034	0.007	49.788	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	SER	0	-0.040	-0.025	47.660	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	ALA	0	0.055	0.037	43.030	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	258	GLU	-1	-0.856	-0.920	44.155	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.003	0.004	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	GLY	0	0.010	0.020	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	ILE	0	0.029	0.013	39.653	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.822	-0.882	42.968	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	263	GLY	0	-0.010	0.002	46.077	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	GLY	0	0.013	0.012	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	ALA	0	0.062	0.015	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	266	SER	0	-0.039	-0.009	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	267	ALA	0	0.005	-0.002	43.292	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	LEU	0	0.023	0.010	38.733	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ILE	0	0.030	0.018	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	270	ASP	-1	-0.765	-0.882	45.737	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	271	MET	0	-0.108	-0.041	39.974	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	TYR	0	0.065	0.026	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	273	LEU	0	0.009	0.013	44.024	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	LEU	0	0.021	-0.001	46.965	0.001	0.001	0.000	0.000	0.000	0.000
256	A	275	ALA	0	-0.028	-0.014	44.057	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	ARG	1	0.864	0.953	45.807	0.038	0.038	0.000	0.000	0.000	0.000
258	A	277	CYS	0	-0.053	0.010	48.451	0.002	0.002	0.000	0.000	0.000	0.000
259	A	278	ALA	0	0.002	0.012	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	279	THR	0	0.009	-0.007	53.106	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	280	VAL	0	-0.013	0.005	49.126	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	ILE	0	-0.011	0.009	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	ARG	1	0.813	0.885	44.121	0.050	0.050	0.000	0.000	0.000	0.000
264	A	283	PHE	0	-0.022	0.016	51.043	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	PRO	0	0.040	0.013	48.953	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	PRO	0	0.097	0.035	48.370	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	THR	0	0.001	0.005	45.443	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	287	SER	0	-0.035	0.020	44.295	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.059	0.015	39.818	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	PHE	0	-0.008	0.003	41.625	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	290	THR	0	0.030	0.005	43.733	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ARG	1	0.757	0.869	38.247	0.070	0.070	0.000	0.000	0.000	0.000
273	A	292	TYR	0	0.049	0.029	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	ALA	0	0.066	0.014	41.348	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	ARG	1	0.849	0.945	43.681	0.053	0.053	0.000	0.000	0.000	0.000
276	A	295	LEU	0	-0.012	0.005	38.104	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	LEU	0	-0.040	-0.017	41.000	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	VAL	0	-0.047	0.005	44.251	0.002	0.002	0.000	0.000	0.000	0.000
279	A	298	PRO	0	-0.012	0.007	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	299	ARG	1	0.882	0.948	50.434	0.032	0.032	0.000	0.000	0.000	0.000
281	A	300	ILE	0	0.004	0.011	47.898	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	ILE	0	-0.018	-0.016	51.579	0.001	0.001	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.797	-0.881	49.968	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	303	PHE	0	-0.053	-0.034	53.883	0.001	0.001	0.000	0.000	0.000	0.000
285	A	304	ASP	-1	-0.825	-0.912	51.460	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	305	LEU	0	-0.026	0.004	54.261	0.001	0.001	0.000	0.000	0.000	0.000
287	A	306	SER	0	-0.090	-0.051	55.686	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	ASN	0	-0.014	-0.011	54.477	0.001	0.001	0.000	0.000	0.000	0.000
289	A	308	PRO	0	0.048	0.010	56.411	0.000	0.000	0.000	0.000	0.000	0.000
290	A	309	GLY	0	-0.004	0.003	58.363	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	HIS	0	-0.030	-0.002	59.609	0.000	0.000	0.000	0.000	0.000	0.000
292	A	311	LEU	0	0.063	0.014	57.635	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	THR	0	-0.058	-0.026	53.582	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	MET	0	-0.063	-0.051	54.518	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	ILE	0	-0.029	0.013	48.737	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	ASP	-1	-0.925	-0.965	51.688	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	316	ASN	0	-0.042	-0.018	44.958	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	317	PRO	0	-0.019	0.003	44.725	0.001	0.001	0.000	0.000	0.000	0.000
299	A	318	NME	0	0.023	-0.002	46.323	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1001	PO4	-2	-1.708	-1.868	28.940	-0.173	-0.173	0.000	0.000	0.000	0.000
301	A	1002	PO4	-2	-1.822	-1.904	12.505	-0.391	-0.391	0.000	0.000	0.000	0.000
302	A	1003	PO4	-2	-1.668	-1.796	36.601	-0.075	-0.075	0.000	0.000	0.000	0.000
303	A	2001	TRS	1	0.996	1.006	8.972	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	2002	HOH	0	-0.018	-0.018	11.955	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	2003	HOH	0	-0.006	-0.009	13.541	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	2005	HOH	0	-0.072	-0.057	11.124	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	2006	HOH	0	0.030	0.018	8.507	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	2007	HOH	0	-0.001	-0.017	28.248	0.001	0.001	0.000	0.000	0.000	0.000
309	A	2008	HOH	0	-0.029	-0.026	29.492	0.002	0.002	0.000	0.000	0.000	0.000
310	A	2009	HOH	0	-0.013	-0.020	27.282	0.001	0.001	0.000	0.000	0.000	0.000
311	A	2010	HOH	0	-0.003	-0.012	33.369	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2011	HOH	0	-0.009	-0.015	31.886	0.002	0.002	0.000	0.000	0.000	0.000
313	A	2012	HOH	0	0.016	0.019	30.424	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2013	HOH	0	-0.037	-0.025	30.351	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2014	HOH	0	-0.019	-0.015	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	2015	HOH	0	-0.012	-0.021	31.479	0.002	0.002	0.000	0.000	0.000	0.000
317	A	2016	HOH	0	0.005	0.004	33.653	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	2018	HOH	0	-0.016	-0.024	36.146	0.001	0.001	0.000	0.000	0.000	0.000
319	A	2019	HOH	0	0.014	0.004	41.554	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2020	HOH	0	-0.016	-0.020	37.555	0.002	0.002	0.000	0.000	0.000	0.000
321	A	2021	HOH	0	0.015	0.001	33.456	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2022	HOH	0	-0.009	-0.013	35.707	0.002	0.002	0.000	0.000	0.000	0.000
323	A	2023	HOH	0	-0.022	-0.024	35.056	0.001	0.001	0.000	0.000	0.000	0.000
324	A	2024	HOH	0	-0.026	-0.022	17.371	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	2025	HOH	0	-0.002	-0.025	23.936	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	2027	HOH	0	-0.029	-0.020	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	2028	HOH	0	-0.018	-0.014	22.117	0.003	0.003	0.000	0.000	0.000	0.000
328	A	2029	HOH	0	-0.012	-0.002	33.531	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	2030	HOH	0	0.025	0.019	25.956	0.001	0.001	0.000	0.000	0.000	0.000
330	A	2031	HOH	0	-0.007	-0.018	34.449	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2032	HOH	0	0.042	0.027	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2033	HOH	0	-0.027	-0.029	46.272	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2034	HOH	0	0.017	0.003	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2035	HOH	0	-0.018	-0.016	31.084	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2036	HOH	0	-0.014	-0.026	35.998	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2037	HOH	0	0.012	0.012	37.366	0.001	0.001	0.000	0.000	0.000	0.000
337	A	2038	HOH	0	-0.010	-0.008	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	2039	HOH	0	0.022	0.018	44.875	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2040	HOH	0	-0.003	-0.016	27.151	0.002	0.002	0.000	0.000	0.000	0.000
340	A	2041	HOH	0	-0.001	-0.004	20.652	0.004	0.004	0.000	0.000	0.000	0.000
341	A	2042	HOH	0	-0.059	-0.043	66.127	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2043	HOH	0	0.015	-0.002	21.166	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	2045	HOH	0	0.001	0.003	26.715	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	2046	HOH	0	-0.027	-0.036	20.619	0.011	0.011	0.000	0.000	0.000	0.000
345	A	2047	HOH	0	0.055	0.037	19.050	0.004	0.004	0.000	0.000	0.000	0.000
346	A	2048	HOH	0	-0.019	-0.020	25.834	0.003	0.003	0.000	0.000	0.000	0.000
347	A	2049	HOH	0	-0.028	-0.017	37.071	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2050	HOH	0	0.012	0.003	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	2051	HOH	0	-0.044	-0.030	38.385	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2052	HOH	0	-0.070	-0.050	27.541	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	2053	HOH	0	0.024	0.027	17.338	0.006	0.006	0.000	0.000	0.000	0.000
352	A	2055	HOH	0	-0.023	-0.030	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	2056	HOH	0	0.050	0.035	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	2058	HOH	0	-0.021	-0.013	68.859	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2060	HOH	0	0.037	0.022	33.409	0.001	0.001	0.000	0.000	0.000	0.000
356	A	2061	HOH	0	-0.051	-0.035	57.914	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2062	HOH	0	-0.022	-0.030	55.959	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2063	HOH	0	0.008	-0.008	54.576	0.001	0.001	0.000	0.000	0.000	0.000
359	A	2064	HOH	0	0.019	0.018	48.688	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2065	HOH	0	-0.022	-0.016	43.933	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2066	HOH	0	-0.001	-0.006	51.841	0.001	0.001	0.000	0.000	0.000	0.000
362	A	2067	HOH	0	-0.008	-0.008	53.576	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2068	HOH	0	0.005	0.013	68.966	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2069	HOH	0	0.003	-0.004	62.596	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2070	HOH	0	0.020	0.016	68.446	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2071	HOH	0	0.056	0.039	61.300	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2072	HOH	0	0.026	0.020	67.327	0.000	0.000	0.000	0.000	0.000	0.000
368	A	2073	HOH	0	-0.014	-0.010	65.217	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2074	HOH	0	0.007	0.014	51.221	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2076	HOH	0	-0.027	-0.018	9.877	0.060	0.060	0.000	0.000	0.000	0.000
371	A	2077	HOH	0	-0.014	-0.011	8.695	-0.031	-0.031	0.000	0.000	0.000	0.000
372	A	2078	HOH	0	-0.032	-0.023	23.765	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	2079	HOH	0	0.025	0.019	33.958	0.002	0.002	0.000	0.000	0.000	0.000
374	A	2080	HOH	0	0.007	0.002	34.334	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2082	HOH	0	-0.003	-0.005	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2083	HOH	0	-0.063	-0.047	35.054	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2084	HOH	0	0.052	0.036	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2085	HOH	0	0.022	0.010	36.050	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	2087	HOH	0	0.016	0.010	42.245	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2088	HOH	0	0.020	-0.009	40.878	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2090	HOH	0	-0.014	0.002	27.165	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	2093	HOH	0	-0.013	-0.006	21.862	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	2094	HOH	0	-0.005	-0.003	18.097	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	2095	HOH	0	-0.013	-0.015	22.808	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2096	HOH	0	-0.036	-0.022	31.055	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2097	HOH	0	-0.020	-0.027	40.587	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2098	HOH	0	-0.044	-0.041	38.056	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2099	HOH	0	-0.043	-0.043	40.043	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2100	HOH	0	-0.022	-0.022	41.865	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2101	HOH	0	-0.064	-0.052	26.684	0.003	0.003	0.000	0.000	0.000	0.000
391	A	2102	HOH	0	-0.025	-0.027	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	2103	HOH	0	0.026	0.017	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	2104	HOH	0	0.031	0.020	20.081	0.004	0.004	0.000	0.000	0.000	0.000
394	A	2105	HOH	0	0.041	0.020	16.150	0.006	0.006	0.000	0.000	0.000	0.000
395	A	2107	HOH	0	-0.032	-0.021	12.256	0.019	0.019	0.000	0.000	0.000	0.000
396	A	2108	HOH	0	0.047	0.035	42.799	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2110	HOH	0	0.001	-0.007	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	2111	HOH	0	-0.020	-0.021	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2112	HOH	0	-0.041	-0.028	34.882	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2114	HOH	0	-0.041	-0.034	46.545	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2115	HOH	0	-0.024	-0.016	54.319	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2116	HOH	0	-0.002	-0.001	51.056	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2117	HOH	0	-0.038	-0.022	53.981	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2118	HOH	0	0.018	-0.001	55.142	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2120	HOH	0	-0.039	-0.035	47.878	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2121	HOH	0	0.009	0.008	50.339	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2123	HOH	0	-0.037	-0.022	65.879	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2125	HOH	0	-0.047	-0.053	63.893	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2126	HOH	0	-0.033	-0.023	64.270	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2127	HOH	0	-0.009	-0.016	64.151	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2128	HOH	0	0.024	0.020	65.150	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2130	HOH	0	0.007	0.005	2.124	-1.790	-2.354	2.527	-1.266	-0.696	-0.001
413	A	2131	HOH	0	-0.021	-0.016	2.931	-0.991	-0.294	0.320	-0.594	-0.423	-0.006
414	A	2134	HOH	0	0.001	0.023	11.974	0.001	0.001	0.000	0.000	0.000	0.000
415	A	2137	HOH	0	0.040	0.029	41.587	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2138	HOH	0	-0.026	-0.021	38.964	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2139	HOH	0	-0.040	-0.044	27.015	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2140	HOH	0	-0.028	-0.041	18.696	0.003	0.003	0.000	0.000	0.000	0.000
419	A	2141	HOH	0	-0.044	-0.039	25.208	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2144	HOH	0	0.028	0.018	17.820	0.002	0.002	0.000	0.000	0.000	0.000
421	A	2145	HOH	0	-0.036	-0.033	20.194	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2151	HOH	0	0.033	0.021	41.687	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2152	HOH	0	-0.042	-0.030	43.121	0.000	0.000	0.000	0.000	0.000	0.000
424	A	2153	HOH	0	0.004	0.008	40.961	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2154	HOH	0	-0.003	-0.008	34.641	0.000	0.000	0.000	0.000	0.000	0.000
426	A	2155	HOH	0	-0.033	-0.023	28.692	0.001	0.001	0.000	0.000	0.000	0.000
427	A	2156	HOH	0	0.010	0.011	29.425	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2157	HOH	0	-0.045	-0.043	43.543	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	2159	HOH	0	-0.042	-0.050	52.932	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2160	HOH	0	-0.034	-0.038	58.036	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2162	HOH	0	0.000	-0.006	63.129	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2168	HOH	0	-0.045	-0.034	45.803	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2169	HOH	0	-0.003	-0.025	45.036	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2170	HOH	0	-0.025	-0.015	23.479	0.001	0.001	0.000	0.000	0.000	0.000
435	A	2171	HOH	0	-0.040	-0.055	18.630	0.006	0.006	0.000	0.000	0.000	0.000
436	A	2173	HOH	0	0.028	0.015	16.050	-0.013	-0.013	0.000	0.000	0.000	0.000
437	A	2174	HOH	0	-0.017	-0.009	15.221	0.006	0.006	0.000	0.000	0.000	0.000
438	A	2175	HOH	0	0.017	0.016	40.464	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2176	HOH	0	-0.048	-0.039	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	2177	HOH	0	-0.009	-0.007	35.809	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2179	HOH	0	0.024	0.020	36.828	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	2181	HOH	0	-0.038	-0.027	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	2182	HOH	0	-0.003	-0.015	45.076	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2183	HOH	0	-0.005	0.007	18.910	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2187	HOH	0	-0.033	-0.028	30.853	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2190	HOH	0	-0.031	-0.032	61.936	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2191	HOH	0	0.006	-0.011	53.339	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2192	HOH	0	-0.056	-0.029	71.703	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2193	HOH	0	-0.040	-0.017	34.876	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2194	HOH	0	0.028	0.031	67.581	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2195	HOH	0	0.013	0.019	45.611	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	2197	HOH	0	0.053	0.030	39.927	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2199	HOH	0	0.027	0.019	56.778	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2200	HOH	0	-0.024	-0.033	62.856	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2202	HOH	0	-0.035	-0.044	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2203	HOH	0	-0.021	-0.014	39.494	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2204	HOH	0	-0.037	-0.025	24.458	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2207	HOH	0	-0.007	-0.014	45.283	0.000	0.000	0.000	0.000	0.000	0.000
459	A	2209	HOH	0	0.000	0.003	48.150	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2212	HOH	0	-0.038	-0.030	37.565	0.002	0.002	0.000	0.000	0.000	0.000
461	A	2213	HOH	0	-0.052	-0.038	19.360	0.002	0.002	0.000	0.000	0.000	0.000
462	A	2214	HOH	0	0.029	0.018	47.473	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2215	HOH	0	-0.002	-0.006	32.542	0.001	0.001	0.000	0.000	0.000	0.000
464	A	2219	HOH	0	-0.056	-0.037	15.006	0.006	0.006	0.000	0.000	0.000	0.000
465	A	2222	HOH	0	-0.040	-0.039	35.547	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2223	HOH	0	-0.021	-0.003	35.112	0.002	0.002	0.000	0.000	0.000	0.000
467	A	2225	HOH	0	-0.008	-0.005	54.353	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2226	HOH	0	0.031	0.025	53.104	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2229	HOH	0	-0.011	-0.013	63.713	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2230	HOH	0	-0.043	-0.032	61.725	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2231	HOH	0	-0.027	-0.024	48.553	0.001	0.001	0.000	0.000	0.000	0.000
472	A	2232	HOH	0	0.014	0.021	42.001	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2235	HOH	0	-0.042	-0.038	43.418	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2238	HOH	0	-0.034	-0.028	34.559	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	2240	HOH	0	-0.074	-0.067	32.413	0.002	0.002	0.000	0.000	0.000	0.000
476	A	2243	HOH	0	-0.009	0.001	25.105	0.003	0.003	0.000	0.000	0.000	0.000
477	A	2244	HOH	0	-0.037	-0.030	30.918	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2245	HOH	0	0.044	0.021	52.233	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	2248	HOH	0	-0.021	-0.016	46.956	0.001	0.001	0.000	0.000	0.000	0.000
480	A	2249	HOH	0	0.029	0.014	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	2250	HOH	0	-0.029	-0.025	59.650	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2251	HOH	0	-0.027	-0.020	39.997	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2253	HOH	0	-0.044	-0.035	37.180	0.001	0.001	0.000	0.000	0.000	0.000
484	A	2254	HOH	0	-0.088	-0.068	39.097	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2257	HOH	0	-0.026	-0.018	38.874	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2258	HOH	0	0.031	0.038	67.924	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2259	HOH	0	-0.047	-0.037	47.602	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	2262	HOH	0	0.018	0.005	8.405	-0.031	-0.031	0.000	0.000	0.000	0.000
489	A	2264	HOH	0	-0.043	-0.021	33.628	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	2265	HOH	0	0.049	0.028	28.899	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	2266	HOH	0	0.024	0.026	25.238	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	2268	HOH	0	-0.036	-0.020	41.032	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2270	HOH	0	0.012	0.009	60.684	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2273	HOH	0	-0.032	-0.026	45.812	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2274	HOH	0	0.001	-0.008	67.654	0.000	0.000	0.000	0.000	0.000	0.000
496	A	2275	HOH	0	0.042	0.027	36.201	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2276	HOH	0	-0.058	-0.059	68.871	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2278	HOH	0	-0.041	-0.030	62.688	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2285	HOH	0	0.025	0.026	40.719	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2286	HOH	0	0.064	0.049	62.521	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2287	HOH	0	0.228	0.173	40.196	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2291	HOH	0	-0.004	-0.006	39.610	0.001	0.001	0.000	0.000	0.000	0.000
503	A	2292	HOH	0	-0.046	-0.043	26.017	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	2293	HOH	0	-0.026	-0.014	65.055	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2295	HOH	0	-0.035	-0.020	29.682	0.003	0.003	0.000	0.000	0.000	0.000
506	A	2296	HOH	0	-0.050	-0.037	31.887	0.002	0.002	0.000	0.000	0.000	0.000
507	A	2297	HOH	0	0.004	0.008	54.453	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2304	HOH	0	-0.028	-0.017	32.788	0.003	0.003	0.000	0.000	0.000	0.000
509	A	2305	HOH	0	-0.008	-0.003	51.160	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2307	HOH	0	-0.042	-0.034	63.966	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2308	HOH	0	-0.014	-0.006	64.107	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2309	HOH	0	-0.023	-0.017	64.367	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2310	HOH	0	-0.027	-0.013	64.504	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)