FMO DATABASE

FMODB ID: PL7V9

Calculation Name: 2IK9-A-Xray32

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 2IK9

Chain ID: A

ChEMBL ID:

UniProt ID: P00817

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	534
LigandCharge	MG2=2,PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5353213.870043
FMO2-HF: Nuclear repulsion	5222928.356619
FMO2-HF: Total energy	-130285.513424
FMO2-MP2: Total energy	-130663.627054

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:THR)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-30.07	-36.303	28.248	-12.206	-9.808	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.013

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	THR	0	-0.013	0.020	2.448	-2.563	-0.138	0.514	-1.115	-1.824	-0.002
4	A	4	THR	0	-0.009	0.004	4.739	0.453	0.481	-0.001	-0.006	-0.020	0.000
5	A	5	ARG	1	0.782	0.893	8.523	0.900	0.900	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.012	-0.010	11.347	0.092	0.092	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.003	0.004	14.611	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.014	0.003	17.979	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.023	-0.004	19.788	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.842	0.911	17.077	0.165	0.165	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.010	-0.005	21.506	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.022	-0.009	23.901	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.057	0.010	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.893	24.092	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.075	0.009	17.167	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.886	0.939	18.166	0.214	0.214	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.037	-0.012	12.440	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.011	0.000	12.677	0.063	0.063	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.021	0.009	7.730	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.818	-0.891	6.504	-1.630	-1.630	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.991	0.992	3.731	-2.520	-2.082	0.008	-0.169	-0.277	0.001
22	A	22	ASP	-1	-0.888	-0.945	1.992	-19.937	-18.375	6.566	-4.294	-3.834	-0.051
23	A	23	GLY	0	-0.020	-0.001	4.040	1.587	1.812	0.001	-0.062	-0.164	0.000
24	A	24	LYS	1	0.881	0.945	6.957	1.689	1.689	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.013	0.012	8.559	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.015	0.023	8.630	0.089	0.089	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.007	-0.017	11.378	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.018	-0.013	12.773	0.101	0.101	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.006	0.008	13.819	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.048	0.010	16.084	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.662	-0.806	11.196	0.101	0.101	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.046	0.007	9.041	0.213	0.213	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.027	0.021	9.345	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.051	0.040	12.258	0.075	0.075	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.042	-0.028	14.427	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.049	-0.026	10.415	0.145	0.145	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.874	-0.949	11.643	0.747	0.747	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.842	0.902	14.643	-0.466	-0.466	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.933	-0.960	17.666	0.354	0.354	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.126	-0.067	17.922	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.081	-0.033	19.151	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.001	0.017	13.355	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.045	0.022	14.661	0.064	0.064	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.027	0.029	9.273	0.201	0.201	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.031	-0.011	11.900	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.028	0.017	11.812	0.034	0.034	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.029	-0.018	13.103	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.673	-0.814	14.667	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.038	-0.011	17.459	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.038	0.004	17.117	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.871	0.939	19.323	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.057	-0.024	22.302	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.031	0.001	21.368	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.008	-0.020	24.464	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.004	0.015	23.259	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.916	0.974	23.660	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.045	-0.011	18.913	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.728	-0.811	20.631	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	-0.005	16.193	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.023	0.001	19.231	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.920	21.385	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.775	-0.872	23.221	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.749	-0.824	21.720	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.011	0.000	19.189	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.044	-0.032	14.040	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.034	0.003	16.057	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.050	0.031	15.840	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.011	-0.004	14.194	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.047	-0.011	17.618	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.023	-0.022	20.809	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.633	-0.732	23.626	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.032	-0.030	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.787	0.883	29.798	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.861	0.905	33.405	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.036	0.019	33.123	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.874	0.946	32.943	0.036	0.036	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.024	0.022	26.566	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.790	0.893	28.415	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.006	0.002	26.926	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.026	0.018	28.059	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.828	0.884	30.300	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.021	0.019	31.259	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	CYS	0	0.007	0.022	33.499	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.028	0.045	35.338	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.020	-0.011	35.574	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.826	0.863	31.467	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.011	0.021	28.378	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.068	0.029	27.654	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.027	-0.010	24.410	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.008	-0.007	25.839	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.021	0.006	23.069	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.025	-0.007	17.778	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.038	-0.007	19.912	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.036	0.004	17.709	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.052	0.045	17.139	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.012	-0.002	15.921	0.046	0.046	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.001	0.025	12.735	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.029	-0.011	14.521	0.068	0.068	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.003	-0.001	18.018	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.058	-0.042	21.047	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.731	-0.864	24.230	0.118	0.118	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.804	-0.900	27.567	0.062	0.062	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.016	0.002	30.063	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.126	-0.081	32.935	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.086	0.037	34.739	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.108	-0.066	37.635	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.055	-0.016	34.036	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.029	-0.017	36.869	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.882	-0.927	36.649	0.100	0.100	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.041	-0.038	34.152	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.853	0.933	37.502	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.042	0.040	36.525	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.054	-0.017	35.040	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.039	0.033	31.204	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.628	-0.801	27.777	0.078	0.078	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.022	0.020	28.556	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.595	-0.744	24.261	0.039	0.039	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.047	-0.027	19.900	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.027	0.034	20.895	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.460	-0.815	20.983	0.118	0.118	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.060	-0.017	18.140	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.027	-0.017	20.837	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.732	-0.869	16.751	0.293	0.293	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.013	-0.009	20.066	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.001	0.013	19.510	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.780	-0.860	19.765	0.177	0.177	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.036	0.030	15.363	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.020	0.021	17.778	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.022	14.448	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.004	-0.007	7.540	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.009	-0.006	13.169	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.027	0.006	11.536	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.012	0.001	9.047	-0.154	-0.154	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.026	0.022	6.897	0.075	0.075	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.769	0.871	8.012	-0.201	-0.201	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.015	0.049	7.318	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.017	-0.010	11.708	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.828	0.916	15.487	-0.325	-0.325	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.034	0.004	18.736	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.057	-0.046	21.580	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.030	0.007	24.834	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.041	-0.002	25.800	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.062	-0.001	27.943	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.053	0.032	29.564	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.086	-0.035	31.218	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.022	-0.003	33.023	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.729	-0.846	33.428	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.891	-0.953	35.372	0.025	0.025	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	0.007	37.556	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.817	-0.886	32.725	0.043	0.043	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.026	-0.028	31.230	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.695	-0.809	28.615	0.063	0.063	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.017	-0.028	26.841	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.798	0.890	25.409	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.002	-0.007	21.688	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.023	-0.002	23.073	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.034	0.004	19.028	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.016	-0.007	19.460	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.740	-0.848	13.612	0.587	0.587	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.010	0.005	12.190	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.008	-0.003	10.778	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.796	-0.871	15.047	0.219	0.219	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.041	0.032	18.171	0.015	0.015	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.016	-0.001	20.881	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.005	0.022	19.303	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.016	-0.001	20.750	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.876	0.950	23.158	-0.202	-0.202	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.014	0.031	23.526	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.007	0.001	23.824	0.053	0.053	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.711	-0.838	25.804	0.200	0.200	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.062	0.029	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.776	-0.853	29.598	0.152	0.152	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.810	-0.901	28.165	0.188	0.188	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.004	-0.006	26.726	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.953	-0.975	29.272	0.108	0.108	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.892	0.961	31.969	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.056	-0.039	28.458	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.028	0.026	24.127	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.063	0.053	30.092	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.008	-0.002	33.782	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.023	0.020	26.405	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.069	0.041	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.927	0.963	32.136	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.003	-0.009	31.855	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.012	-0.001	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.010	0.015	31.282	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.848	-0.926	34.360	0.049	0.049	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.040	-0.020	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.039	0.007	26.654	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.807	0.933	32.715	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.023	0.007	36.112	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.038	-0.042	29.544	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.845	0.907	32.110	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.003	0.018	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.072	-0.039	36.459	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.783	-0.879	34.338	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.071	-0.021	37.900	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.859	0.933	36.893	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.045	0.033	39.818	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.878	-0.946	39.157	0.044	0.044	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.017	0.045	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.018	-0.021	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.005	0.023	31.611	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.061	0.040	35.859	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.013	-0.025	33.804	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.017	-0.007	38.524	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.069	-0.034	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.847	-0.911	35.121	0.111	0.111	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.027	-0.007	30.487	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.890	0.965	31.290	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.070	0.035	30.145	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.943	0.972	23.929	-0.281	-0.281	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.864	0.940	26.781	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.014	-0.016	28.775	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.020	0.003	25.128	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.051	-0.025	22.513	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.747	-0.804	25.126	0.191	0.191	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.068	0.050	26.386	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.028	-0.012	20.493	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.905	0.953	23.220	-0.248	-0.248	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.898	-0.938	24.459	0.141	0.141	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.021	0.008	23.694	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.713	0.830	17.933	-0.369	-0.369	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.860	-0.925	22.466	0.199	0.199	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.013	0.019	25.274	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.022	0.010	17.574	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.846	0.906	20.899	-0.289	-0.289	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.036	-0.023	23.259	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.008	0.006	23.246	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.017	0.007	19.593	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.009	-0.011	23.012	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.063	-0.029	25.206	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.866	0.936	27.770	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.004	0.020	28.713	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.021	-0.008	30.698	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.874	-0.933	32.772	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.013	-0.033	27.755	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.905	0.955	28.793	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.004	0.011	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.002	0.006	23.757	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.775	-0.838	22.391	-0.091	-0.091	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.054	0.012	21.497	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.068	-0.029	18.510	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.031	-0.012	15.971	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.025	-0.029	11.607	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.117	-0.074	10.136	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.025	0.025	13.222	0.049	0.049	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.015	0.016	16.133	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.865	-0.898	19.137	0.067	0.067	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.044	-0.005	19.974	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.036	0.023	22.473	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.020	0.019	21.695	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.009	0.063	15.465	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.035	0.011	18.290	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	LYS	1	1.011	1.016	14.823	0.294	0.294	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.023	0.024	16.058	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.053	0.043	16.852	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.024	-0.007	12.353	0.012	0.012	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.821	-0.910	14.592	-0.711	-0.711	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.055	-0.009	16.651	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.047	0.014	15.109	0.036	0.036	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.043	0.019	17.317	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.022	0.021	15.700	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.068	0.021	13.244	0.061	0.061	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.027	-0.007	15.347	0.023	0.023	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.008	0.017	14.266	0.045	0.045	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.946	0.989	17.796	0.227	0.227	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.044	0.016	20.292	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.779	-0.883	20.596	-0.149	-0.149	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.024	0.001	23.037	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.008	0.011	26.391	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.044	0.036	25.753	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.828	-0.894	29.914	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	274	LYS	1	1.029	1.002	33.312	0.028	0.028	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.100	-0.055	35.270	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.003	0.008	29.990	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.743	-0.840	33.006	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.818	0.929	34.261	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	TRP	0	-0.022	-0.005	34.860	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.014	-0.010	37.024	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.050	-0.037	39.153	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.002	-0.010	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	0	NME	0	0.011	0.030	40.824	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	MG2	2	0.338	1.514	23.546	-0.168	-0.168	0.000	0.000	0.000	0.000
285	A	288	PO4	-3	-2.326	-2.605	34.817	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	PO4	-3	-2.378	-2.604	17.927	1.237	1.237	0.000	0.000	0.000	0.000
287	A	290	HOH	0	0.059	0.044	25.131	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	HOH	0	0.073	-0.029	21.751	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	292	HOH	0	0.047	-0.042	21.307	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	293	HOH	0	0.086	0.009	24.890	0.007	0.007	0.000	0.000	0.000	0.000
291	A	294	HOH	0	0.070	-0.054	25.353	0.003	0.003	0.000	0.000	0.000	0.000
292	A	295	HOH	0	-0.014	-0.014	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	297	HOH	0	-0.003	-0.008	22.632	0.003	0.003	0.000	0.000	0.000	0.000
294	A	298	HOH	0	-0.025	-0.006	30.890	0.000	0.000	0.000	0.000	0.000	0.000
295	A	299	HOH	0	0.052	0.010	20.168	0.012	0.012	0.000	0.000	0.000	0.000
296	A	300	HOH	0	0.003	-0.002	18.937	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	302	HOH	0	-0.045	-0.039	17.249	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	303	HOH	0	-0.013	-0.016	27.275	0.005	0.005	0.000	0.000	0.000	0.000
299	A	304	HOH	0	-0.009	-0.021	15.743	0.011	0.011	0.000	0.000	0.000	0.000
300	A	305	HOH	0	0.016	-0.002	21.477	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	HOH	0	-0.004	0.005	25.768	0.003	0.003	0.000	0.000	0.000	0.000
302	A	307	HOH	0	-0.002	-0.002	16.893	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	308	HOH	0	-0.009	-0.014	6.924	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	310	HOH	0	0.018	0.025	19.729	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	312	HOH	0	-0.004	-0.003	22.400	0.008	0.008	0.000	0.000	0.000	0.000
306	A	313	HOH	0	-0.008	-0.011	13.233	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	314	HOH	0	-0.007	-0.007	25.006	0.003	0.003	0.000	0.000	0.000	0.000
308	A	315	HOH	0	-0.064	-0.055	22.153	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	316	HOH	0	-0.005	-0.009	34.076	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	HOH	0	-0.017	-0.009	33.778	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	HOH	0	-0.046	-0.029	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	HOH	0	-0.035	-0.023	24.725	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	HOH	0	-0.019	-0.012	28.195	0.005	0.005	0.000	0.000	0.000	0.000
314	A	321	HOH	0	-0.052	-0.045	18.911	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	322	HOH	0	-0.032	-0.022	21.917	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	323	HOH	0	0.002	-0.002	43.080	0.001	0.001	0.000	0.000	0.000	0.000
317	A	324	HOH	0	0.054	-0.020	22.744	0.009	0.009	0.000	0.000	0.000	0.000
318	A	325	HOH	0	-0.041	-0.033	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	326	HOH	0	0.038	0.017	17.698	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	327	HOH	0	-0.036	-0.023	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	HOH	0	-0.033	-0.034	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	329	HOH	0	0.008	-0.002	6.388	0.191	0.191	0.000	0.000	0.000	0.000
323	A	330	HOH	0	-0.007	-0.005	22.354	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	331	HOH	0	0.022	0.013	7.976	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	332	HOH	0	0.003	-0.008	19.895	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	333	HOH	0	0.005	-0.002	27.332	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	334	HOH	0	-0.004	-0.001	39.680	0.000	0.000	0.000	0.000	0.000	0.000
328	A	335	HOH	0	0.019	0.011	29.136	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	HOH	0	-0.004	-0.007	30.361	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	337	HOH	0	0.004	-0.007	22.836	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	338	HOH	0	0.005	-0.004	19.892	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	339	HOH	0	-0.009	-0.005	10.917	0.010	0.010	0.000	0.000	0.000	0.000
333	A	341	HOH	0	-0.009	-0.031	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	342	HOH	0	0.017	-0.006	15.556	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	HOH	0	-0.006	-0.015	19.553	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	344	HOH	0	-0.022	-0.015	30.019	0.004	0.004	0.000	0.000	0.000	0.000
337	A	345	HOH	0	-0.016	-0.021	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	346	HOH	0	-0.025	-0.008	31.930	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	347	HOH	0	0.003	0.006	24.922	0.006	0.006	0.000	0.000	0.000	0.000
340	A	348	HOH	0	-0.018	-0.022	22.337	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	349	HOH	0	-0.050	-0.039	22.967	0.010	0.010	0.000	0.000	0.000	0.000
342	A	350	HOH	0	0.063	0.041	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	352	HOH	0	-0.030	-0.023	16.706	0.008	0.008	0.000	0.000	0.000	0.000
344	A	353	HOH	0	0.005	-0.008	11.672	0.035	0.035	0.000	0.000	0.000	0.000
345	A	354	HOH	0	-0.030	-0.019	38.379	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	HOH	0	0.009	0.003	8.093	0.187	0.187	0.000	0.000	0.000	0.000
347	A	356	HOH	0	0.010	0.005	24.454	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	357	HOH	0	-0.010	-0.013	18.502	0.017	0.017	0.000	0.000	0.000	0.000
349	A	359	HOH	0	0.014	0.023	14.585	0.020	0.020	0.000	0.000	0.000	0.000
350	A	360	HOH	0	0.002	-0.004	30.294	0.003	0.003	0.000	0.000	0.000	0.000
351	A	361	HOH	0	-0.043	-0.033	11.450	0.033	0.033	0.000	0.000	0.000	0.000
352	A	362	HOH	0	0.025	0.002	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	364	HOH	0	0.025	0.005	22.256	0.010	0.010	0.000	0.000	0.000	0.000
354	A	366	HOH	0	-0.009	-0.024	17.438	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	367	HOH	0	-0.044	-0.033	30.286	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	368	HOH	0	-0.043	-0.035	16.443	0.000	0.000	0.000	0.000	0.000	0.000
357	A	369	HOH	0	0.015	0.005	24.541	0.007	0.007	0.000	0.000	0.000	0.000
358	A	370	HOH	0	-0.017	-0.016	27.725	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	372	HOH	0	0.032	0.019	31.825	0.001	0.001	0.000	0.000	0.000	0.000
360	A	374	HOH	0	0.010	0.007	22.963	0.001	0.001	0.000	0.000	0.000	0.000
361	A	375	HOH	0	0.003	0.001	41.581	0.000	0.000	0.000	0.000	0.000	0.000
362	A	377	HOH	0	-0.046	-0.030	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	378	HOH	0	-0.029	-0.016	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	379	HOH	0	-0.006	-0.003	32.586	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	381	HOH	0	0.017	0.004	31.449	0.001	0.001	0.000	0.000	0.000	0.000
366	A	382	HOH	0	-0.020	-0.028	3.292	-0.253	0.271	0.015	-0.287	-0.252	0.000
367	A	383	HOH	0	-0.076	-0.058	24.599	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	384	HOH	0	-0.019	-0.028	28.215	0.004	0.004	0.000	0.000	0.000	0.000
369	A	385	HOH	0	0.047	0.040	39.427	0.000	0.000	0.000	0.000	0.000	0.000
370	A	387	HOH	0	-0.038	-0.025	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	389	HOH	0	-0.025	-0.017	32.122	0.000	0.000	0.000	0.000	0.000	0.000
372	A	391	HOH	0	-0.031	-0.010	36.378	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	392	HOH	0	-0.050	-0.036	22.080	0.001	0.001	0.000	0.000	0.000	0.000
374	A	393	HOH	0	0.007	0.000	39.006	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	HOH	0	0.010	0.002	37.802	0.001	0.001	0.000	0.000	0.000	0.000
376	A	395	HOH	0	-0.035	-0.028	12.964	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	396	HOH	0	-0.017	-0.021	6.226	-0.350	-0.350	0.000	0.000	0.000	0.000
378	A	397	HOH	0	-0.025	-0.022	15.176	-0.045	-0.045	0.000	0.000	0.000	0.000
379	A	398	HOH	0	0.000	0.005	28.312	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	399	HOH	0	-0.046	-0.041	17.593	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	400	HOH	0	0.018	0.017	34.116	0.002	0.002	0.000	0.000	0.000	0.000
382	A	402	HOH	0	-0.047	-0.039	28.292	0.000	0.000	0.000	0.000	0.000	0.000
383	A	403	HOH	0	-0.036	-0.023	15.225	0.026	0.026	0.000	0.000	0.000	0.000
384	A	404	HOH	0	-0.009	-0.003	17.743	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	405	HOH	0	-0.036	-0.037	21.493	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	406	HOH	0	-0.011	-0.012	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	408	HOH	0	-0.037	-0.037	23.653	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	409	HOH	0	0.001	0.001	15.745	-0.038	-0.038	0.000	0.000	0.000	0.000
389	A	411	HOH	0	-0.036	-0.027	24.765	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	412	HOH	0	-0.083	-0.069	27.979	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	413	HOH	0	-0.006	-0.010	29.888	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	415	HOH	0	-0.014	-0.016	30.325	0.005	0.005	0.000	0.000	0.000	0.000
393	A	416	HOH	0	-0.043	-0.031	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	417	HOH	0	-0.052	-0.044	32.974	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	418	HOH	0	-0.032	-0.024	21.136	0.003	0.003	0.000	0.000	0.000	0.000
396	A	420	HOH	0	-0.038	-0.025	36.253	0.002	0.002	0.000	0.000	0.000	0.000
397	A	421	HOH	0	-0.039	-0.034	38.372	0.000	0.000	0.000	0.000	0.000	0.000
398	A	422	HOH	0	-0.033	-0.029	16.274	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	423	HOH	0	-0.044	-0.040	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	424	HOH	0	-0.024	-0.017	10.551	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	425	HOH	0	0.012	0.010	25.219	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	426	HOH	0	0.045	0.032	24.602	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	428	HOH	0	-0.036	-0.031	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	429	HOH	0	-0.035	-0.030	12.912	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	430	HOH	0	-0.100	-0.064	28.510	0.004	0.004	0.000	0.000	0.000	0.000
406	A	431	HOH	0	-0.026	-0.022	19.817	0.016	0.016	0.000	0.000	0.000	0.000
407	A	432	HOH	0	-0.027	-0.027	38.482	0.001	0.001	0.000	0.000	0.000	0.000
408	A	434	HOH	0	-0.041	-0.030	31.551	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	436	HOH	0	0.019	0.018	35.274	0.002	0.002	0.000	0.000	0.000	0.000
410	A	437	HOH	0	0.004	-0.007	12.511	0.066	0.066	0.000	0.000	0.000	0.000
411	A	438	HOH	0	-0.030	-0.025	13.890	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	439	HOH	0	0.049	0.039	7.121	-0.093	-0.093	0.000	0.000	0.000	0.000
413	A	441	HOH	0	0.006	-0.012	9.445	-0.040	-0.040	0.000	0.000	0.000	0.000
414	A	442	HOH	0	0.027	0.017	24.113	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	444	HOH	0	-0.071	-0.052	22.893	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	445	HOH	0	-0.031	-0.026	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	446	HOH	0	-0.022	-0.014	17.988	0.008	0.008	0.000	0.000	0.000	0.000
418	A	447	HOH	0	-0.031	-0.027	24.258	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	448	HOH	0	0.029	0.017	18.196	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	449	HOH	0	-0.021	-0.010	10.263	0.099	0.099	0.000	0.000	0.000	0.000
421	A	452	HOH	0	-0.040	-0.026	30.084	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	454	HOH	0	-0.015	-0.015	26.417	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	455	HOH	0	0.015	0.026	6.808	-0.134	-0.134	0.000	0.000	0.000	0.000
424	A	457	HOH	0	-0.026	-0.016	28.573	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	463	HOH	0	-0.029	-0.026	29.168	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	464	HOH	0	0.014	0.003	22.380	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	466	HOH	0	-0.042	-0.032	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	469	HOH	0	-0.009	-0.014	37.275	0.000	0.000	0.000	0.000	0.000	0.000
429	A	470	HOH	0	-0.025	-0.023	19.167	0.015	0.015	0.000	0.000	0.000	0.000
430	A	471	HOH	0	-0.040	-0.034	15.769	0.014	0.014	0.000	0.000	0.000	0.000
431	A	472	HOH	0	-0.052	-0.034	27.608	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	474	HOH	0	-0.054	-0.044	32.154	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	479	HOH	0	0.025	0.034	29.933	0.001	0.001	0.000	0.000	0.000	0.000
434	A	480	HOH	0	0.016	0.020	21.345	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	481	HOH	0	-0.017	-0.012	19.915	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	485	HOH	0	-0.045	-0.033	22.038	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	486	HOH	0	0.014	0.010	26.166	0.002	0.002	0.000	0.000	0.000	0.000
438	A	487	HOH	0	-0.034	-0.034	29.383	0.003	0.003	0.000	0.000	0.000	0.000
439	A	488	HOH	0	0.032	0.020	37.760	0.000	0.000	0.000	0.000	0.000	0.000
440	A	489	HOH	0	-0.022	-0.023	30.174	0.005	0.005	0.000	0.000	0.000	0.000
441	A	490	HOH	0	0.013	0.005	19.521	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	491	HOH	0	0.027	0.025	2.690	-1.141	-0.131	0.895	-0.956	-0.949	-0.010
443	A	492	HOH	0	-0.020	-0.015	40.147	0.001	0.001	0.000	0.000	0.000	0.000
444	A	494	HOH	0	-0.031	-0.038	6.046	-0.106	-0.106	0.000	0.000	0.000	0.000
445	A	495	HOH	0	-0.051	-0.046	21.931	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	496	HOH	0	0.030	0.017	34.860	0.000	0.000	0.000	0.000	0.000	0.000
447	A	497	HOH	0	0.015	0.010	43.756	0.000	0.000	0.000	0.000	0.000	0.000
448	A	498	HOH	0	-0.017	-0.015	39.504	0.001	0.001	0.000	0.000	0.000	0.000
449	A	499	HOH	0	0.028	0.020	21.019	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	500	HOH	0	-0.027	-0.018	34.728	0.001	0.001	0.000	0.000	0.000	0.000
451	A	502	HOH	0	-0.018	-0.010	26.732	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	504	HOH	0	0.033	0.036	14.609	0.025	0.025	0.000	0.000	0.000	0.000
453	A	506	HOH	0	-0.088	-0.063	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	507	HOH	0	-0.039	-0.034	14.383	-0.030	-0.030	0.000	0.000	0.000	0.000
455	A	508	HOH	0	-0.021	-0.035	1.779	-8.573	-21.018	20.250	-5.317	-2.488	0.031
456	A	509	HOH	0	-0.032	-0.024	25.348	0.003	0.003	0.000	0.000	0.000	0.000
457	A	510	HOH	0	-0.048	-0.033	9.642	0.079	0.079	0.000	0.000	0.000	0.000
458	A	513	HOH	0	-0.033	-0.033	11.979	0.023	0.023	0.000	0.000	0.000	0.000
459	A	514	HOH	0	0.032	0.024	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	515	HOH	0	-0.057	-0.040	28.126	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	517	HOH	0	-0.065	-0.047	25.220	0.000	0.000	0.000	0.000	0.000	0.000
462	A	520	HOH	0	-0.064	-0.042	26.600	0.002	0.002	0.000	0.000	0.000	0.000
463	A	523	HOH	0	-0.005	-0.005	40.277	0.002	0.002	0.000	0.000	0.000	0.000
464	A	524	HOH	0	-0.005	0.001	23.205	0.008	0.008	0.000	0.000	0.000	0.000
465	A	525	HOH	0	0.005	-0.011	23.542	0.009	0.009	0.000	0.000	0.000	0.000
466	A	530	HOH	0	-0.044	-0.029	32.916	0.001	0.001	0.000	0.000	0.000	0.000
467	A	532	HOH	0	0.032	0.030	39.543	0.001	0.001	0.000	0.000	0.000	0.000
468	A	537	HOH	0	-0.050	-0.043	6.696	0.125	0.125	0.000	0.000	0.000	0.000
469	A	538	HOH	0	-0.061	-0.042	29.581	0.001	0.001	0.000	0.000	0.000	0.000
470	A	539	HOH	0	0.024	-0.001	23.729	0.006	0.006	0.000	0.000	0.000	0.000
471	A	540	HOH	0	-0.059	-0.049	21.429	0.002	0.002	0.000	0.000	0.000	0.000
472	A	541	HOH	0	0.067	0.051	41.127	0.000	0.000	0.000	0.000	0.000	0.000
473	A	542	HOH	0	0.004	0.003	39.551	0.000	0.000	0.000	0.000	0.000	0.000
474	A	543	HOH	0	0.013	0.022	34.813	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	544	HOH	0	-0.035	-0.032	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	545	HOH	0	0.019	0.016	13.413	-0.032	-0.032	0.000	0.000	0.000	0.000
477	A	547	HOH	0	0.002	-0.001	27.775	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	548	HOH	0	0.048	0.046	15.933	0.018	0.018	0.000	0.000	0.000	0.000
479	A	550	HOH	0	0.005	-0.006	5.667	0.218	0.218	0.000	0.000	0.000	0.000
480	A	552	HOH	0	-0.079	-0.069	17.695	0.001	0.001	0.000	0.000	0.000	0.000
481	A	554	HOH	0	-0.020	-0.023	21.953	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	556	HOH	0	0.025	0.020	13.747	-0.039	-0.039	0.000	0.000	0.000	0.000
483	A	557	HOH	0	-0.027	-0.015	21.776	0.000	0.000	0.000	0.000	0.000	0.000
484	A	558	HOH	0	-0.016	-0.007	36.966	0.000	0.000	0.000	0.000	0.000	0.000
485	A	559	HOH	0	-0.047	-0.033	26.316	0.004	0.004	0.000	0.000	0.000	0.000
486	A	563	HOH	0	-0.044	-0.049	31.966	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	564	HOH	0	0.039	0.027	22.418	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	565	HOH	0	-0.024	-0.022	18.971	0.017	0.017	0.000	0.000	0.000	0.000
489	A	567	HOH	0	0.039	0.016	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	568	HOH	0	0.021	0.007	32.137	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	569	HOH	0	-0.028	-0.020	23.218	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	572	HOH	0	-0.044	-0.035	33.944	0.002	0.002	0.000	0.000	0.000	0.000
493	A	577	HOH	0	-0.008	-0.008	32.036	0.002	0.002	0.000	0.000	0.000	0.000
494	A	578	HOH	0	0.008	-0.009	29.852	0.000	0.000	0.000	0.000	0.000	0.000
495	A	579	HOH	0	-0.003	-0.019	33.700	0.000	0.000	0.000	0.000	0.000	0.000
496	A	580	HOH	0	-0.007	-0.006	30.874	0.001	0.001	0.000	0.000	0.000	0.000
497	A	581	HOH	0	-0.030	-0.018	35.299	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	582	HOH	0	0.000	-0.009	29.599	0.003	0.003	0.000	0.000	0.000	0.000
499	A	583	HOH	0	-0.024	-0.027	21.888	-0.008	-0.008	0.000	0.000	0.000	0.000
500	A	584	HOH	0	-0.047	-0.036	24.590	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	585	HOH	0	-0.018	-0.020	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
502	A	586	HOH	0	-0.006	-0.002	26.539	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	587	HOH	0	0.000	-0.010	24.468	0.004	0.004	0.000	0.000	0.000	0.000
504	A	588	HOH	0	-0.021	-0.015	23.657	0.004	0.004	0.000	0.000	0.000	0.000
505	A	589	HOH	0	0.001	-0.003	30.399	0.002	0.002	0.000	0.000	0.000	0.000
506	A	590	HOH	0	-0.016	-0.009	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	591	HOH	0	-0.004	-0.017	30.241	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	592	HOH	0	-0.095	-0.093	25.829	0.004	0.004	0.000	0.000	0.000	0.000
509	A	593	HOH	0	-0.017	-0.034	23.973	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	595	HOH	0	-0.026	-0.022	6.406	0.327	0.327	0.000	0.000	0.000	0.000
511	A	597	HOH	0	-0.021	-0.020	32.616	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	598	HOH	0	-0.043	-0.025	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	599	HOH	0	0.025	0.023	27.723	0.001	0.001	0.000	0.000	0.000	0.000
514	A	600	HOH	0	0.003	0.015	27.081	0.004	0.004	0.000	0.000	0.000	0.000
515	A	601	HOH	0	-0.040	-0.021	31.965	0.000	0.000	0.000	0.000	0.000	0.000
516	A	602	HOH	0	-0.082	-0.110	26.958	0.001	0.001	0.000	0.000	0.000	0.000
517	A	603	HOH	0	-0.028	-0.039	6.677	0.058	0.058	0.000	0.000	0.000	0.000
518	A	605	HOH	0	-0.052	-0.041	23.713	0.013	0.013	0.000	0.000	0.000	0.000
519	A	606	HOH	0	0.002	0.004	26.239	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	607	HOH	0	0.036	0.020	29.172	0.002	0.002	0.000	0.000	0.000	0.000
521	A	610	HOH	0	-0.015	-0.011	32.980	0.000	0.000	0.000	0.000	0.000	0.000
522	A	612	HOH	0	-0.023	-0.014	16.795	-0.015	-0.015	0.000	0.000	0.000	0.000
523	A	614	HOH	0	-0.109	-0.082	29.306	0.000	0.000	0.000	0.000	0.000	0.000
524	A	617	HOH	0	0.097	0.053	26.858	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	619	HOH	0	-0.016	-0.022	12.917	-0.049	-0.049	0.000	0.000	0.000	0.000
526	A	620	HOH	0	-0.016	-0.042	29.279	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	621	HOH	0	-0.083	-0.082	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	622	HOH	0	0.033	0.022	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	623	HOH	0	-0.026	-0.036	15.837	0.033	0.033	0.000	0.000	0.000	0.000
530	A	627	HOH	0	-0.019	-0.053	27.260	0.006	0.006	0.000	0.000	0.000	0.000
531	A	628	HOH	0	-0.045	-0.035	24.541	0.010	0.010	0.000	0.000	0.000	0.000
532	A	630	HOH	0	0.065	0.026	25.971	0.004	0.004	0.000	0.000	0.000	0.000
533	B	341	HOH	0	-0.028	-0.018	37.590	0.000	0.000	0.000	0.000	0.000	0.000
534	B	647	HOH	0	0.070	0.053	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000

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