FMO DATABASE

FMODB ID: XVKZ1

Calculation Name: 2YN0-A-Xray32

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 2YN0

Chain ID: A

ChEMBL ID:

UniProt ID: Q12415

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	499
LigandCharge	PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4590526.524585
FMO2-HF: Nuclear repulsion	4470350.859191
FMO2-HF: Total energy	-120175.665394
FMO2-MP2: Total energy	-120517.714726

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:2:ACE)

Summations of interaction energy for fragment #1(A:2:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.64	-2.258	7.407	-2.057	-3.728	-0.013

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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

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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	4	ASN	0	-0.047	-0.014	3.907	1.437	2.101	-0.007	-0.284	-0.372	0.000
4	A	5	THR	0	0.021	0.001	6.464	0.512	0.512	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.011	-0.001	9.056	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.047	0.018	11.337	0.163	0.163	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.042	-0.022	14.757	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.040	0.021	17.260	0.032	0.032	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.740	0.870	20.567	0.124	0.124	0.000	0.000	0.000	0.000
10	A	11	HIS	1	0.791	0.865	23.793	0.137	0.137	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.076	0.016	25.722	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.013	0.005	28.898	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.883	0.925	31.370	0.093	0.093	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.032	0.020	33.924	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.026	0.010	35.912	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.013	-0.012	31.544	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.004	0.016	38.706	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.019	0.009	41.383	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.925	-0.947	44.790	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.012	0.044	45.185	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.047	-0.046	46.315	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.011	-0.011	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.032	0.014	38.611	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.862	-0.921	39.475	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.012	0.004	35.171	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.048	0.055	34.528	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.039	-0.032	31.046	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.021	0.023	34.433	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.058	-0.003	31.209	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.748	-0.869	35.087	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.034	-0.017	34.226	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.722	-0.815	30.413	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.030	-0.006	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.040	0.029	32.487	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.048	-0.013	28.701	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.010	0.018	33.000	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.922	-0.971	34.571	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.019	-0.045	35.199	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.037	0.004	32.074	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.024	-0.009	30.536	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.018	-0.003	30.686	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.058	0.018	29.339	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.005	-0.005	26.525	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.895	0.956	26.105	0.094	0.094	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.764	-0.843	27.317	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.018	0.011	21.582	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.023	-0.007	22.613	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.012	-0.003	22.893	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.015	0.010	21.255	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.010	-0.007	17.599	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.001	0.003	19.355	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.109	-0.053	21.022	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.093	-0.034	17.865	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.900	-0.955	17.733	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.046	-0.017	11.486	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.049	0.013	14.525	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.016	-0.021	11.989	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.690	-0.829	8.217	-1.046	-1.046	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.024	0.011	10.447	0.065	0.065	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.030	-0.006	12.327	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.023	0.009	10.279	0.052	0.052	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.015	0.007	15.541	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.029	-0.035	19.180	0.020	0.020	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.010	-0.018	21.582	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.010	-0.001	23.934	0.016	0.016	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.024	0.016	26.248	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.811	0.884	27.826	0.103	0.103	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.058	-0.020	22.937	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.037	0.029	22.728	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.766	-0.842	24.818	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.003	-0.008	23.710	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.038	0.014	19.187	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.011	0.000	22.076	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.017	-0.012	24.034	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.063	0.030	19.092	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.012	0.002	19.373	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.844	0.907	20.404	0.134	0.134	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.032	0.006	22.962	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.019	0.020	16.754	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.894	-0.916	18.278	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.011	0.019	14.713	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.014	0.015	13.632	0.043	0.043	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.011	-0.011	15.744	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.016	-0.009	12.415	0.028	0.028	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.044	-0.022	17.007	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.700	-0.829	15.221	-0.230	-0.230	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.934	0.942	18.139	0.106	0.106	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.025	0.021	18.214	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.054	-0.006	16.608	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.036	0.019	19.661	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.802	-0.865	23.249	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.061	-0.039	26.303	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.007	0.018	27.798	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.935	0.983	31.086	0.068	0.068	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.008	-0.013	33.177	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.877	-0.946	35.636	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.797	0.929	34.955	0.066	0.066	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.899	0.975	37.764	0.039	0.039	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.002	0.007	39.358	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.011	-0.004	36.385	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.011	0.001	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.008	0.014	31.533	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.015	0.020	28.471	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.012	0.031	25.665	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.063	0.009	28.246	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.018	0.007	25.559	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.031	-0.005	22.769	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.964	-0.979	25.626	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.050	-0.022	29.115	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.022	0.004	25.396	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.042	-0.018	26.384	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.905	0.948	27.726	0.067	0.067	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.024	-0.006	30.368	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.012	0.007	26.261	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.037	0.031	26.500	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.013	-0.006	25.401	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.000	0.025	22.111	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.018	0.016	20.766	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.002	-0.006	17.551	0.027	0.027	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.032	-0.010	19.193	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.766	-0.826	14.947	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.014	0.016	10.233	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.813	-0.904	16.284	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.038	-0.040	16.338	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.073	-0.052	14.189	0.016	0.016	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.067	-0.025	16.383	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.003	0.002	19.783	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.044	-0.005	22.505	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.015	0.006	24.991	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.874	-0.937	28.349	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.909	0.952	30.745	0.038	0.038	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.039	0.026	31.039	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.756	-0.858	25.427	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.043	0.012	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.737	-0.833	29.414	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.070	0.054	27.920	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.785	-0.838	26.899	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	139	MET	0	0.006	0.032	24.786	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.013	-0.023	22.127	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.072	-0.030	21.993	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.755	0.868	21.048	0.128	0.128	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.006	-0.019	18.370	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.901	0.952	17.225	0.027	0.027	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.940	0.989	16.926	0.044	0.044	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.037	0.014	13.996	0.021	0.021	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.016	0.007	11.138	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.014	0.013	10.716	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.025	-0.004	10.332	0.036	0.036	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.043	0.020	10.676	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.037	0.018	5.334	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.886	-0.925	5.867	0.138	0.138	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.820	0.893	7.179	0.295	0.295	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.014	0.009	5.553	0.089	0.089	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.765	-0.836	2.184	2.270	-0.529	6.147	-1.673	-1.674	-0.005
155	A	156	LYS	1	0.804	0.912	4.140	0.138	0.296	-0.001	-0.014	-0.144	0.000
156	A	157	GLU	-1	-0.775	-0.848	7.371	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.046	-0.048	7.192	0.080	0.080	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.007	0.005	4.187	-0.572	-0.570	-0.001	-0.012	0.011	0.000
159	A	160	ASN	0	-0.029	-0.025	3.407	-0.525	0.180	0.021	-0.314	-0.411	-0.002
160	A	161	VAL	0	-0.014	0.021	5.001	0.038	0.038	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.876	-0.953	3.775	-3.104	-2.870	0.010	-0.179	-0.065	-0.001
162	A	163	CYS	0	-0.037	0.013	5.385	0.200	0.211	-0.001	-0.005	-0.004	0.000
163	A	164	ILE	0	-0.008	0.012	7.669	0.155	0.155	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.017	0.003	10.377	0.109	0.109	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.024	-0.011	12.389	0.012	0.012	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.002	0.002	15.895	0.032	0.032	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.009	-0.037	19.657	0.019	0.019	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.013	0.003	21.802	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.032	0.013	24.144	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.016	0.008	25.394	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.010	-0.010	21.725	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.851	0.941	20.605	0.179	0.179	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.023	0.006	20.747	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.010	0.000	22.109	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.001	0.012	16.029	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.088	0.053	17.367	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.056	-0.003	18.540	0.006	0.006	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.021	-0.022	18.267	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.007	0.037	11.726	0.031	0.031	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.014	-0.011	15.319	0.021	0.021	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.010	0.021	17.635	0.024	0.024	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.047	-0.037	19.391	0.016	0.016	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.912	-0.942	22.965	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.048	-0.037	25.521	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.029	0.016	24.582	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.838	0.917	25.920	0.053	0.053	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.051	0.000	27.093	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.030	0.013	28.074	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.025	0.021	22.752	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.026	-0.017	25.679	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.835	-0.857	28.104	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.045	-0.015	30.867	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.008	0.004	31.287	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.834	-0.893	27.758	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.871	0.931	27.173	0.071	0.071	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.014	0.018	21.195	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.807	0.912	25.077	0.103	0.103	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.003	-0.015	25.308	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.052	0.038	26.711	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.052	-0.024	27.257	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.035	0.003	25.286	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.026	0.002	25.072	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.002	-0.011	18.315	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.756	-0.858	18.654	-0.190	-0.190	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.831	0.898	14.533	0.293	0.293	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.046	-0.034	13.102	0.079	0.079	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.765	-0.871	11.173	-0.415	-0.415	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.028	-0.004	6.840	0.102	0.102	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.002	0.008	10.660	0.022	0.022	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.936	0.974	11.267	0.037	0.037	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.893	0.939	10.667	-0.238	-0.238	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.014	-0.005	11.078	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.042	-0.020	13.756	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.847	-0.901	13.097	0.046	0.046	0.000	0.000	0.000	0.000
215	A	216	NME	0	-0.022	-0.006	14.791	0.018	0.018	0.000	0.000	0.000	0.000
216	A	225	ACE	0	-0.009	-0.018	12.701	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	226	PHE	0	0.038	0.011	4.345	-0.063	-0.007	-0.001	-0.020	-0.035	0.000
218	A	227	THR	0	0.019	0.023	8.555	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	228	TYR	0	-0.019	-0.009	4.642	-0.155	-0.140	-0.001	-0.012	-0.002	0.000
220	A	229	ILE	0	0.003	-0.002	6.244	-0.424	-0.424	0.000	0.000	0.000	0.000
221	A	230	PRO	0	0.062	0.028	6.812	0.227	0.227	0.000	0.000	0.000	0.000
222	A	231	PHE	0	0.080	0.029	7.687	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.003	-0.006	8.702	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.867	-0.888	11.362	0.245	0.245	0.000	0.000	0.000	0.000
225	A	234	ARG	1	0.692	0.836	3.917	-0.616	-0.489	0.000	-0.049	-0.077	0.000
226	A	235	LYS	1	0.928	0.980	10.797	0.004	0.004	0.000	0.000	0.000	0.000
227	A	236	TRP	0	0.013	0.002	7.331	0.012	0.012	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.037	-0.022	13.505	0.049	0.049	0.000	0.000	0.000	0.000
229	A	238	LEU	0	0.022	0.012	15.658	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.082	-0.065	16.274	0.026	0.026	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.010	0.024	18.810	0.009	0.009	0.000	0.000	0.000	0.000
232	A	241	ASN	0	-0.024	-0.021	20.363	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	242	GLY	0	0.083	0.031	22.704	0.014	0.014	0.000	0.000	0.000	0.000
234	A	243	ASN	0	0.006	-0.004	23.255	0.031	0.031	0.000	0.000	0.000	0.000
235	A	244	THR	0	0.021	-0.012	25.235	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	245	GLU	-1	-0.883	-0.907	27.772	-0.098	-0.098	0.000	0.000	0.000	0.000
237	A	246	PHE	0	-0.039	0.001	24.117	0.006	0.006	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.041	-0.018	27.890	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.005	-0.020	30.644	0.007	0.007	0.000	0.000	0.000	0.000
240	A	249	SER	0	-0.027	-0.010	32.994	0.004	0.004	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.051	0.043	32.604	0.005	0.005	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.774	-0.852	30.341	-0.108	-0.108	0.000	0.000	0.000	0.000
243	A	252	GLU	-1	-0.763	-0.861	31.928	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	253	MET	0	-0.002	-0.006	31.979	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	254	ASN	0	0.027	0.016	29.936	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.009	0.009	28.653	0.005	0.005	0.000	0.000	0.000	0.000
247	A	256	ASN	0	0.052	0.006	29.584	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	257	PHE	0	0.062	0.007	26.482	0.004	0.004	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.927	-0.949	31.754	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	259	CYS	0	-0.122	-0.047	33.997	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	VAL	0	-0.064	-0.037	33.153	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	NME	0	0.026	0.021	35.925	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1261	PO4	-2	-1.545	-1.719	28.276	-0.239	-0.239	0.000	0.000	0.000	0.000
254	A	2001	HOH	0	-0.010	-0.005	10.555	0.021	0.021	0.000	0.000	0.000	0.000
255	A	2002	HOH	0	-0.023	-0.024	8.996	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	2003	HOH	0	0.024	0.016	3.504	0.099	0.186	0.005	-0.040	-0.052	0.000
257	A	2004	HOH	0	0.022	-0.006	17.754	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	2006	HOH	0	-0.003	-0.006	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	2007	HOH	0	-0.031	-0.029	38.766	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2008	HOH	0	-0.011	-0.011	39.524	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2010	HOH	0	-0.012	-0.008	43.600	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2013	HOH	0	0.034	0.022	44.027	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2014	HOH	0	-0.023	-0.020	38.565	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2018	HOH	0	-0.015	-0.024	32.116	0.003	0.003	0.000	0.000	0.000	0.000
265	A	2019	HOH	0	0.012	0.010	34.539	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2020	HOH	0	-0.003	-0.006	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	2022	HOH	0	0.017	0.022	35.761	0.002	0.002	0.000	0.000	0.000	0.000
268	A	2024	HOH	0	-0.019	-0.027	37.679	0.000	0.000	0.000	0.000	0.000	0.000
269	A	2025	HOH	0	-0.011	-0.021	40.233	0.002	0.002	0.000	0.000	0.000	0.000
270	A	2026	HOH	0	0.001	-0.015	38.228	0.001	0.001	0.000	0.000	0.000	0.000
271	A	2028	HOH	0	-0.004	0.004	39.751	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2029	HOH	0	-0.005	-0.001	41.419	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2030	HOH	0	-0.046	-0.027	41.529	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2031	HOH	0	0.001	-0.012	41.419	0.002	0.002	0.000	0.000	0.000	0.000
275	A	2032	HOH	0	0.044	0.039	29.528	0.002	0.002	0.000	0.000	0.000	0.000
276	A	2035	HOH	0	-0.017	-0.010	45.754	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2036	HOH	0	-0.004	-0.011	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2037	HOH	0	-0.048	-0.032	42.617	0.000	0.000	0.000	0.000	0.000	0.000
279	A	2040	HOH	0	0.031	0.024	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2041	HOH	0	0.015	0.024	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2042	HOH	0	-0.032	-0.037	44.435	0.001	0.001	0.000	0.000	0.000	0.000
282	A	2043	HOH	0	0.002	-0.016	40.034	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	2044	HOH	0	-0.013	-0.009	39.338	0.000	0.000	0.000	0.000	0.000	0.000
284	A	2046	HOH	0	-0.098	-0.085	38.788	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2047	HOH	0	-0.006	-0.001	33.237	0.003	0.003	0.000	0.000	0.000	0.000
286	A	2048	HOH	0	-0.031	-0.022	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	2049	HOH	0	-0.037	-0.060	27.448	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2050	HOH	0	-0.032	-0.029	33.763	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	2052	HOH	0	-0.038	-0.024	39.054	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2054	HOH	0	0.008	0.007	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	2055	HOH	0	-0.028	-0.016	40.152	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2056	HOH	0	-0.050	-0.051	39.766	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2059	HOH	0	0.051	0.024	38.864	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	2060	HOH	0	-0.013	-0.025	31.600	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	2062	HOH	0	-0.007	-0.009	30.524	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	2063	HOH	0	-0.020	-0.018	28.081	0.002	0.002	0.000	0.000	0.000	0.000
297	A	2064	HOH	0	0.042	0.029	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2065	HOH	0	-0.040	-0.048	33.722	0.002	0.002	0.000	0.000	0.000	0.000
299	A	2066	HOH	0	0.008	0.001	36.790	0.002	0.002	0.000	0.000	0.000	0.000
300	A	2067	HOH	0	0.010	0.004	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	2068	HOH	0	0.051	0.035	39.478	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	2069	HOH	0	0.016	0.045	35.599	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2071	HOH	0	0.037	0.030	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2072	HOH	0	-0.006	0.001	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	2074	HOH	0	0.010	0.003	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2075	HOH	0	-0.032	-0.063	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	2077	HOH	0	0.011	0.014	13.762	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	2079	HOH	0	-0.022	-0.025	31.339	0.002	0.002	0.000	0.000	0.000	0.000
309	A	2081	HOH	0	-0.007	-0.003	27.569	0.002	0.002	0.000	0.000	0.000	0.000
310	A	2082	HOH	0	-0.026	-0.025	32.511	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2083	HOH	0	-0.019	-0.013	31.253	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2085	HOH	0	-0.025	-0.030	23.478	0.002	0.002	0.000	0.000	0.000	0.000
313	A	2087	HOH	0	-0.030	-0.028	25.315	0.002	0.002	0.000	0.000	0.000	0.000
314	A	2088	HOH	0	-0.018	-0.015	27.382	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	2089	HOH	0	-0.016	-0.015	29.609	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2091	HOH	0	-0.046	-0.039	17.688	0.007	0.007	0.000	0.000	0.000	0.000
317	A	2092	HOH	0	0.031	0.046	20.366	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	2093	HOH	0	0.002	0.006	24.387	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	2095	HOH	0	-0.011	-0.017	17.909	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	2096	HOH	0	-0.016	-0.015	17.512	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	2097	HOH	0	0.038	0.026	20.241	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	2098	HOH	0	-0.018	-0.048	10.028	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	2099	HOH	0	-0.042	-0.035	11.088	0.054	0.054	0.000	0.000	0.000	0.000
324	A	2100	HOH	0	0.031	0.029	14.412	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	2101	HOH	0	-0.035	-0.028	14.302	0.003	0.003	0.000	0.000	0.000	0.000
326	A	2102	HOH	0	-0.043	-0.022	17.418	0.009	0.009	0.000	0.000	0.000	0.000
327	A	2103	HOH	0	-0.030	-0.024	12.401	0.009	0.009	0.000	0.000	0.000	0.000
328	A	2104	HOH	0	-0.078	-0.061	7.325	0.088	0.088	0.000	0.000	0.000	0.000
329	A	2105	HOH	0	0.020	0.017	8.823	0.077	0.077	0.000	0.000	0.000	0.000
330	A	2108	HOH	0	-0.012	-0.015	33.321	0.002	0.002	0.000	0.000	0.000	0.000
331	A	2111	HOH	0	-0.026	-0.015	28.633	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2112	HOH	0	-0.012	-0.021	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2113	HOH	0	0.057	0.083	30.509	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2114	HOH	0	-0.007	0.003	28.013	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2115	HOH	0	-0.009	-0.011	28.776	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2116	HOH	0	-0.072	-0.085	31.356	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	2119	HOH	0	0.001	-0.007	28.193	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	2120	HOH	0	0.021	0.053	25.609	0.006	0.006	0.000	0.000	0.000	0.000
339	A	2121	HOH	0	-0.016	-0.016	21.662	0.005	0.005	0.000	0.000	0.000	0.000
340	A	2122	HOH	0	-0.035	-0.029	23.772	0.003	0.003	0.000	0.000	0.000	0.000
341	A	2123	HOH	0	-0.046	-0.039	23.314	0.006	0.006	0.000	0.000	0.000	0.000
342	A	2124	HOH	0	-0.048	-0.027	16.673	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	2125	HOH	0	-0.074	-0.042	23.087	0.006	0.006	0.000	0.000	0.000	0.000
344	A	2126	HOH	0	-0.034	-0.023	19.382	0.011	0.011	0.000	0.000	0.000	0.000
345	A	2127	HOH	0	0.020	0.026	18.912	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	2128	HOH	0	-0.014	-0.015	10.448	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	2129	HOH	0	0.007	0.017	14.923	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	2130	HOH	0	0.007	0.005	18.594	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2131	HOH	0	0.011	0.014	19.166	0.010	0.010	0.000	0.000	0.000	0.000
350	A	2133	HOH	0	-0.009	-0.014	23.456	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2134	HOH	0	0.019	0.037	21.009	0.005	0.005	0.000	0.000	0.000	0.000
352	A	2135	HOH	0	0.013	-0.001	23.064	0.002	0.002	0.000	0.000	0.000	0.000
353	A	2136	HOH	0	0.007	-0.010	25.109	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2137	HOH	0	0.021	0.012	29.349	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	2138	HOH	0	-0.003	-0.005	26.176	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	2139	HOH	0	-0.012	-0.009	27.300	0.003	0.003	0.000	0.000	0.000	0.000
357	A	2140	HOH	0	-0.017	-0.021	31.572	0.003	0.003	0.000	0.000	0.000	0.000
358	A	2141	HOH	0	0.003	-0.009	33.911	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2142	HOH	0	-0.009	0.002	35.912	0.001	0.001	0.000	0.000	0.000	0.000
360	A	2143	HOH	0	-0.048	-0.027	43.721	0.001	0.001	0.000	0.000	0.000	0.000
361	A	2144	HOH	0	-0.026	-0.023	38.696	0.001	0.001	0.000	0.000	0.000	0.000
362	A	2145	HOH	0	0.034	0.018	40.384	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2146	HOH	0	-0.040	-0.032	39.757	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2147	HOH	0	0.006	0.010	35.902	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2148	HOH	0	-0.027	-0.030	33.243	0.001	0.001	0.000	0.000	0.000	0.000
366	A	2149	HOH	0	0.079	0.095	34.506	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2150	HOH	0	-0.003	-0.010	28.382	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	2151	HOH	0	-0.064	-0.097	33.732	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2152	HOH	0	-0.039	-0.039	31.463	0.001	0.001	0.000	0.000	0.000	0.000
370	A	2153	HOH	0	0.010	0.001	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	2154	HOH	0	0.021	0.009	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	2155	HOH	0	0.047	0.027	27.077	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	2156	HOH	0	0.013	0.014	22.370	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	2157	HOH	0	-0.020	-0.019	23.238	0.005	0.005	0.000	0.000	0.000	0.000
375	A	2158	HOH	0	-0.022	-0.014	29.467	0.001	0.001	0.000	0.000	0.000	0.000
376	A	2160	HOH	0	0.034	0.017	35.291	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2161	HOH	0	0.001	-0.005	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	2162	HOH	0	-0.020	-0.020	18.651	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	2163	HOH	0	-0.030	-0.022	20.639	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	2164	HOH	0	0.007	-0.017	24.668	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	2165	HOH	0	-0.007	-0.019	13.267	0.015	0.015	0.000	0.000	0.000	0.000
382	A	2166	HOH	0	-0.023	-0.012	18.173	0.006	0.006	0.000	0.000	0.000	0.000
383	A	2167	HOH	0	-0.015	-0.001	16.558	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	2168	HOH	0	-0.046	-0.026	13.954	0.007	0.007	0.000	0.000	0.000	0.000
385	A	2169	HOH	0	-0.056	-0.045	20.540	0.004	0.004	0.000	0.000	0.000	0.000
386	A	2170	HOH	0	-0.027	-0.043	21.664	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2172	HOH	0	-0.021	-0.025	15.648	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	2173	HOH	0	0.036	0.020	22.751	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	2174	HOH	0	0.020	0.011	20.601	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2175	HOH	0	-0.021	-0.016	23.527	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2176	HOH	0	-0.063	-0.039	25.931	0.003	0.003	0.000	0.000	0.000	0.000
392	A	2177	HOH	0	-0.020	-0.018	24.674	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2178	HOH	0	-0.004	-0.006	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	2179	HOH	0	0.014	0.000	25.392	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2180	HOH	0	-0.003	-0.007	28.705	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2181	HOH	0	-0.012	-0.031	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	2182	HOH	0	0.053	0.036	29.278	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	2183	HOH	0	0.101	0.097	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2184	HOH	0	-0.112	-0.112	32.853	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2185	HOH	0	-0.030	-0.046	33.794	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2186	HOH	0	0.023	0.015	33.173	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2187	HOH	0	0.004	-0.013	29.360	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2188	HOH	0	-0.018	-0.016	26.510	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2189	HOH	0	0.015	0.016	33.815	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	2191	HOH	0	-0.013	0.003	25.346	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2192	HOH	0	-0.062	-0.062	33.040	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2193	HOH	0	-0.038	-0.032	15.696	0.014	0.014	0.000	0.000	0.000	0.000
408	A	2194	HOH	0	0.003	-0.004	24.810	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2195	HOH	0	0.016	0.002	15.811	0.004	0.004	0.000	0.000	0.000	0.000
410	A	2196	HOH	0	-0.023	-0.026	9.148	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	2197	HOH	0	-0.040	-0.018	11.552	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	2198	HOH	0	0.014	0.005	5.806	0.037	0.037	0.000	0.000	0.000	0.000
413	A	2199	HOH	0	-0.013	-0.019	11.676	0.026	0.026	0.000	0.000	0.000	0.000
414	A	2200	HOH	0	-0.016	-0.005	12.394	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	2201	HOH	0	-0.089	-0.057	12.325	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	2202	HOH	0	0.002	-0.006	14.030	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	2204	HOH	0	0.003	0.006	4.595	-0.081	-0.074	-0.001	-0.001	-0.006	0.000
418	A	2205	HOH	0	-0.029	-0.021	7.848	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	2206	HOH	0	0.034	0.027	13.536	0.015	0.015	0.000	0.000	0.000	0.000
420	A	2207	HOH	0	-0.052	-0.051	11.502	0.011	0.011	0.000	0.000	0.000	0.000
421	A	2208	HOH	0	0.028	0.043	10.540	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	2209	HOH	0	-0.017	0.006	13.147	0.010	0.010	0.000	0.000	0.000	0.000
423	A	2210	HOH	0	-0.031	-0.015	14.839	0.007	0.007	0.000	0.000	0.000	0.000
424	A	2211	HOH	0	-0.116	-0.087	2.581	1.952	1.004	1.237	0.573	-0.862	-0.005
425	A	2212	HOH	0	0.020	0.008	7.873	-0.040	-0.040	0.000	0.000	0.000	0.000
426	A	2213	HOH	0	-0.033	-0.015	3.969	0.210	0.232	0.000	-0.007	-0.015	0.000
427	A	2214	HOH	0	-0.015	-0.011	19.210	-0.011	-0.011	0.000	0.000	0.000	0.000
428	A	2215	HOH	0	-0.005	-0.024	25.141	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	2216	HOH	0	-0.005	0.001	14.739	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2217	HOH	0	-0.038	-0.033	18.528	0.004	0.004	0.000	0.000	0.000	0.000
431	A	2218	HOH	0	0.013	0.003	15.155	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	2219	HOH	0	-0.031	-0.018	13.430	0.005	0.005	0.000	0.000	0.000	0.000
433	A	2220	HOH	0	-0.025	-0.013	16.871	0.011	0.011	0.000	0.000	0.000	0.000
434	A	2222	HOH	0	-0.040	-0.023	21.137	0.002	0.002	0.000	0.000	0.000	0.000
435	A	2223	HOH	0	0.014	0.008	21.458	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	2225	HOH	0	0.048	0.025	25.086	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	2226	HOH	0	0.033	0.016	28.999	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	2227	HOH	0	-0.010	-0.017	27.491	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	2228	HOH	0	0.014	0.039	31.656	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	2230	HOH	0	0.025	0.014	30.938	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	2231	HOH	0	-0.026	-0.024	27.736	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2232	HOH	0	-0.027	-0.014	24.109	0.003	0.003	0.000	0.000	0.000	0.000
443	A	2233	HOH	0	0.016	0.005	23.457	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2234	HOH	0	-0.072	-0.099	31.501	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	2235	HOH	0	-0.002	-0.004	29.922	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2236	HOH	0	-0.011	0.005	34.330	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	2237	HOH	0	-0.059	-0.046	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2238	HOH	0	0.040	0.055	25.003	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	2239	HOH	0	0.018	0.003	29.791	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	2240	HOH	0	-0.003	0.002	27.970	0.004	0.004	0.000	0.000	0.000	0.000
451	A	2241	HOH	0	0.008	0.000	30.931	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	2242	HOH	0	0.034	0.021	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	2243	HOH	0	-0.034	-0.028	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	2244	HOH	0	-0.002	-0.011	29.956	0.002	0.002	0.000	0.000	0.000	0.000
455	A	2245	HOH	0	-0.022	-0.011	16.886	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	2247	HOH	0	-0.053	-0.038	11.011	0.030	0.030	0.000	0.000	0.000	0.000
457	A	2248	HOH	0	0.014	0.006	10.778	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	2249	HOH	0	0.027	0.013	16.855	0.004	0.004	0.000	0.000	0.000	0.000
459	A	2250	HOH	0	-0.041	-0.032	11.703	0.024	0.024	0.000	0.000	0.000	0.000
460	A	2251	HOH	0	0.043	0.034	8.553	0.054	0.054	0.000	0.000	0.000	0.000
461	A	2252	HOH	0	0.032	0.006	8.981	0.016	0.016	0.000	0.000	0.000	0.000
462	A	2254	HOH	0	-0.026	-0.031	13.937	0.002	0.002	0.000	0.000	0.000	0.000
463	A	2255	HOH	0	-0.006	-0.012	9.031	-0.034	-0.034	0.000	0.000	0.000	0.000
464	A	2256	HOH	0	-0.049	-0.034	11.496	0.025	0.025	0.000	0.000	0.000	0.000
465	A	2257	HOH	0	-0.048	-0.032	12.373	-0.037	-0.037	0.000	0.000	0.000	0.000
466	A	2258	HOH	0	-0.056	-0.076	8.088	0.057	0.057	0.000	0.000	0.000	0.000
467	A	2259	HOH	0	0.062	0.084	6.581	-0.133	-0.133	0.000	0.000	0.000	0.000
468	A	2260	HOH	0	-0.047	-0.032	10.620	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	2261	HOH	0	0.046	0.027	7.009	-0.077	-0.077	0.000	0.000	0.000	0.000
470	A	2262	HOH	0	0.015	0.022	3.709	-0.531	-0.490	0.000	-0.020	-0.020	0.000
471	A	2263	HOH	0	-0.002	-0.008	11.514	-0.034	-0.034	0.000	0.000	0.000	0.000
472	A	2264	HOH	0	0.004	0.001	10.918	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2265	HOH	0	-0.042	-0.024	14.230	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	2266	HOH	0	-0.067	-0.067	12.729	0.020	0.020	0.000	0.000	0.000	0.000
475	A	2267	HOH	0	-0.002	-0.001	17.954	0.003	0.003	0.000	0.000	0.000	0.000
476	A	2268	HOH	0	0.009	0.002	19.529	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	2269	HOH	0	-0.023	-0.016	19.996	0.002	0.002	0.000	0.000	0.000	0.000
478	A	2271	HOH	0	-0.003	-0.007	24.227	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	2272	HOH	0	-0.042	-0.026	26.665	0.004	0.004	0.000	0.000	0.000	0.000
480	A	2273	HOH	0	-0.026	-0.053	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	2274	HOH	0	-0.019	-0.038	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	2275	HOH	0	0.003	0.007	28.167	0.001	0.001	0.000	0.000	0.000	0.000
483	A	2276	HOH	0	0.020	0.047	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	2277	HOH	0	0.004	-0.012	28.624	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	2278	HOH	0	0.054	0.030	26.108	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	2279	HOH	0	0.011	-0.003	31.044	0.003	0.003	0.000	0.000	0.000	0.000
487	A	2280	HOH	0	-0.110	-0.032	32.234	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2281	HOH	0	-0.033	-0.074	33.173	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	2282	HOH	0	0.047	0.066	32.395	0.003	0.003	0.000	0.000	0.000	0.000
490	A	2283	HOH	0	-0.051	-0.030	37.192	0.002	0.002	0.000	0.000	0.000	0.000
491	A	2284	HOH	0	-0.044	-0.024	35.694	0.002	0.002	0.000	0.000	0.000	0.000
492	A	2286	HOH	0	-0.017	-0.011	33.190	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2287	HOH	0	0.003	0.021	35.697	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2288	HOH	0	-0.088	-0.077	34.188	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2289	HOH	0	-0.040	-0.024	38.142	0.002	0.002	0.000	0.000	0.000	0.000
496	A	2290	HOH	0	-0.036	-0.022	34.923	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2291	HOH	0	0.013	-0.013	29.917	0.004	0.004	0.000	0.000	0.000	0.000
498	A	2292	HOH	0	0.019	0.015	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	2293	HOH	0	-0.010	-0.046	29.154	-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:2:ACE)