FMO DATABASE

FMODB ID: P4LNN

Calculation Name: 1LC5-A-Xray27

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1LC5

Chain ID: A

ChEMBL ID:

UniProt ID: P97084

Base Structure: X-ray

Registration Date: 2018-07-26

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	574
LigandResidueName
LigandFragmentNumber	0
LigandCharge	PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7121995.156927
FMO2-HF: Nuclear repulsion	6964057.336858
FMO2-HF: Total energy	-157937.820069
FMO2-MP2: Total energy	-158391.602776

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.
-0.306	2.146	0.365	-1.479	-1.338	-0.006

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 : 0.013 / q_NPA : -0.001

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	4	PHE	0	-0.001	0.010	3.841	0.369	1.557	-0.013	-0.588	-0.588	-0.002
4	A	5	ASN	0	-0.031	-0.013	5.168	0.428	0.511	-0.001	-0.004	-0.077	0.000
5	A	6	THR	0	-0.085	-0.030	7.551	0.099	0.099	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.039	0.019	10.041	0.057	0.057	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.790	0.847	12.685	0.005	0.005	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.030	0.022	12.894	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.011	0.007	13.883	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.055	-0.007	9.789	0.065	0.065	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.050	0.002	13.539	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.977	0.986	15.965	0.188	0.188	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.775	-0.912	9.739	-0.510	-0.510	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.005	0.013	10.657	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.019	0.030	12.509	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.078	-0.055	13.605	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.010	0.008	9.353	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.057	-0.034	12.529	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.022	0.030	15.067	0.041	0.041	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.110	-0.047	17.750	0.041	0.041	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.001	-0.015	19.594	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.066	0.003	18.822	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.882	-0.898	19.849	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.030	0.014	21.046	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.007	0.006	15.113	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.031	0.003	18.246	0.030	0.030	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.738	-0.851	15.717	-0.227	-0.227	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.006	-0.014	15.823	0.032	0.032	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.039	-0.034	12.788	0.022	0.022	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.085	0.054	14.636	0.024	0.024	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.034	0.013	17.761	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.023	0.027	20.584	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.031	0.017	23.616	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.042	-0.007	25.001	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.030	-0.007	26.723	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.017	0.011	29.294	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	MET	0	0.000	-0.009	30.229	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.013	0.024	32.637	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.003	-0.021	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.044	-0.041	38.914	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.065	0.031	34.678	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.957	0.971	35.384	0.046	0.046	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.764	0.842	38.093	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.052	0.043	40.501	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.038	0.005	35.251	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.068	-0.027	39.022	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.795	-0.863	41.625	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.051	-0.031	43.336	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.031	0.022	38.836	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.815	-0.913	42.355	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.130	-0.055	42.371	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.010	-0.014	38.830	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.915	-0.919	41.772	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.885	0.957	44.322	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.022	0.013	41.102	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.015	0.008	39.342	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.786	-0.898	42.564	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.001	0.008	42.711	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.827	-0.886	42.715	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.050	-0.054	38.415	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.026	0.003	43.095	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.005	-0.013	45.487	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.063	0.043	37.543	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.025	0.008	39.866	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.026	-0.009	42.447	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.017	-0.010	42.280	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.018	0.012	37.350	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.025	-0.019	40.962	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.888	0.936	43.688	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.007	0.041	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	HIS	0	0.006	0.028	37.389	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.019	0.030	42.482	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.049	-0.012	42.333	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.017	0.002	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.075	0.014	44.655	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.020	-0.001	43.864	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.035	-0.019	42.136	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.008	0.007	38.288	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.017	0.009	36.697	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.026	0.005	35.529	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.058	0.038	32.401	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.045	0.021	29.593	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.016	-0.013	27.495	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLH	0	-0.028	-0.072	26.757	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.048	-0.058	23.183	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.824	-0.874	25.719	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.033	0.026	28.851	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.010	0.011	24.269	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.029	-0.014	23.206	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.002	-0.018	28.765	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.039	0.020	30.449	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.006	0.005	28.986	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.016	-0.022	31.098	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.004	-0.011	33.168	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.023	-0.008	33.887	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.852	0.952	34.232	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.043	0.022	31.691	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.827	0.885	33.339	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.819	0.887	32.074	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.009	0.002	29.250	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.012	0.014	27.929	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.011	-0.002	21.628	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.025	0.009	23.190	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.063	0.011	18.622	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.034	0.007	16.155	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.030	0.006	17.815	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.057	0.013	17.647	0.027	0.027	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.017	0.013	15.824	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.727	-0.840	17.978	0.056	0.056	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.030	-0.021	21.052	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.050	0.022	21.587	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.834	0.911	17.984	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.014	0.013	22.200	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.021	-0.003	25.589	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.009	0.016	23.800	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.072	-0.055	24.205	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.080	-0.035	27.259	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.003	0.002	29.146	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.093	-0.020	28.914	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.842	-0.906	28.403	0.083	0.083	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.032	-0.031	24.020	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.766	0.854	26.333	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.957	0.965	18.301	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.035	0.019	24.673	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.067	-0.054	22.041	0.010	0.010	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.027	0.013	21.249	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.878	0.910	21.653	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.788	-0.896	19.103	0.165	0.165	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.039	-0.024	21.418	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.761	-0.831	24.721	0.079	0.079	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.024	-0.011	23.273	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	TRP	0	-0.026	-0.006	17.325	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.040	0.032	22.383	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.009	-0.006	25.706	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.008	-0.024	27.535	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.855	-0.948	30.620	0.055	0.055	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.023	0.026	30.774	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.000	0.012	28.722	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	-0.008	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.942	-0.953	35.438	0.050	0.050	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.037	-0.009	31.551	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.044	-0.020	32.618	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.026	-0.005	35.262	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.025	-0.007	37.591	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.743	-0.802	36.539	0.060	0.060	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.012	0.039	31.886	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.691	-0.811	34.781	0.042	0.042	0.000	0.000	0.000	0.000
148	A	149	CYS	0	-0.080	-0.030	31.963	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.039	0.035	29.239	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.020	-0.003	26.694	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.035	0.020	26.982	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.096	-0.017	23.956	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.043	-0.013	25.977	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.043	0.012	25.238	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.092	0.029	20.971	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.042	0.019	17.484	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.034	-0.004	15.043	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.011	-0.025	17.536	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.047	0.028	19.716	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.064	-0.018	22.499	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.005	0.010	25.117	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.008	0.019	27.715	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.851	-0.940	30.097	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.925	0.974	33.590	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.013	-0.003	36.270	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.033	0.049	31.692	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.025	0.005	31.183	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.019	0.042	35.098	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.012	0.009	37.796	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.035	0.012	32.160	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.005	0.007	36.464	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.828	-0.914	38.243	0.027	0.027	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.910	0.943	38.140	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.022	-0.016	36.066	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.921	0.993	38.832	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.038	-0.026	42.225	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.082	-0.038	38.869	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.028	0.004	41.130	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.001	0.016	35.002	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.028	0.007	35.537	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.022	0.008	32.533	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.031	-0.022	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.016	0.003	30.303	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.686	-0.817	25.029	0.027	0.027	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.706	-0.843	27.679	0.020	0.020	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.041	0.035	25.303	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.033	-0.031	21.459	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.001	-0.003	26.978	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.782	-0.857	30.331	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.035	-0.022	26.514	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.072	-0.023	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.029	0.014	32.174	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.023	-0.008	35.840	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.864	-0.911	32.850	0.019	0.019	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.020	0.033	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.067	0.041	35.042	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.020	-0.023	35.480	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.012	0.022	36.284	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.019	-0.011	39.276	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.023	-0.001	40.989	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.004	0.018	38.377	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.820	0.933	42.445	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.867	-0.917	45.962	0.015	0.015	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.044	-0.046	41.712	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.074	0.052	41.760	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	HIS	0	0.008	0.031	38.975	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.004	0.003	36.187	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	TRP	0	-0.001	-0.005	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.003	0.008	33.299	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.039	-0.012	28.023	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.893	0.951	30.805	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.055	-0.010	27.082	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.010	0.026	29.552	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.107	-0.071	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.997	0.998	21.326	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.038	0.000	26.096	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.005	0.002	29.343	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.021	-0.005	27.478	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.007	0.010	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.015	0.007	23.872	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.001	-0.015	25.999	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.034	-0.013	27.014	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.708	0.845	25.070	0.028	0.028	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.048	0.016	29.150	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.039	0.022	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.081	-0.072	31.297	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.002	0.017	33.010	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.004	-0.009	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.020	-0.022	37.450	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.029	0.006	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.762	-0.840	42.664	0.020	0.020	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.735	-0.840	43.996	0.011	0.011	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.027	-0.006	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.018	0.017	40.730	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	MET	0	0.051	0.038	38.897	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.005	0.008	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.811	0.888	39.459	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.002	0.023	36.127	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.769	0.885	38.335	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.879	0.952	40.602	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.064	-0.020	34.548	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.045	-0.001	34.170	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	MET	0	0.024	0.015	32.552	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.025	0.012	36.515	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	TRP	0	-0.004	-0.008	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.043	-0.013	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.023	0.028	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.012	0.000	32.676	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.087	0.026	36.185	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.050	0.021	35.902	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.012	-0.004	33.439	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.016	0.004	35.174	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.001	0.015	38.398	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.000	-0.009	35.450	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.012	-0.009	36.844	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.849	-0.916	37.503	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.033	-0.004	39.627	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.027	0.023	35.903	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.013	0.014	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.039	-0.010	38.991	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.757	-0.849	38.287	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.023	-0.004	39.104	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.005	0.003	40.192	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	TRP	0	-0.021	-0.009	30.703	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	GLN	0	0.030	0.018	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.008	0.004	35.999	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.003	0.011	35.792	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.007	0.005	30.657	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	TRP	0	-0.015	-0.024	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	HIS	0	-0.021	0.013	33.984	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	TRP	0	-0.036	-0.027	25.915	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.031	-0.012	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.948	0.983	29.939	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.873	-0.938	32.294	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.728	-0.834	27.140	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.032	0.018	26.660	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.020	-0.004	26.789	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.939	0.974	28.504	0.027	0.027	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.056	0.034	19.778	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	TYR	0	0.008	-0.003	23.568	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	GLN	0	0.030	0.012	24.572	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.017	-0.008	24.842	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.012	-0.009	18.750	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.050	-0.010	21.641	0.006	0.006	0.000	0.000	0.000	0.000
285	A	286	GLN	0	0.009	0.029	23.774	0.007	0.007	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.051	-0.006	19.284	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.073	0.044	20.848	0.012	0.012	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.016	-0.027	16.965	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.024	0.029	15.294	0.016	0.016	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.027	-0.006	17.697	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.013	-0.018	18.148	0.004	0.004	0.000	0.000	0.000	0.000
292	A	293	TYR	0	-0.025	-0.032	17.261	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.012	0.017	21.715	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.030	0.024	23.073	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.865	0.921	23.898	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.058	0.037	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.030	-0.027	23.667	0.006	0.006	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.041	-0.043	18.782	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.033	0.000	18.898	0.010	0.010	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.012	-0.004	14.345	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.031	-0.027	14.174	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.888	0.934	13.792	-0.127	-0.127	0.000	0.000	0.000	0.000
303	A	304	CYS	0	-0.053	-0.029	11.830	-0.044	-0.044	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.813	-0.895	13.373	0.176	0.176	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.783	0.853	13.574	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.800	-0.895	9.115	0.608	0.608	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.825	-0.879	8.655	0.188	0.188	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.051	-0.025	9.312	-0.108	-0.108	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.746	-0.851	4.212	-1.702	-1.687	0.001	-0.036	0.021	0.000
310	A	311	LEU	0	0.032	-0.003	7.400	-0.188	-0.188	0.000	0.000	0.000	0.000
311	A	312	GLN	0	0.033	0.026	5.271	-0.518	-0.518	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.910	0.955	4.399	2.730	2.800	-0.001	-0.044	-0.025	0.000
313	A	314	ARG	1	0.903	0.948	8.023	0.410	0.410	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.032	0.012	11.200	0.057	0.057	0.000	0.000	0.000	0.000
315	A	316	LEU	0	0.023	0.023	9.772	0.051	0.051	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.030	-0.007	12.293	0.052	0.052	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.065	-0.033	14.502	0.062	0.062	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.867	0.924	15.946	0.256	0.256	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.006	0.011	14.863	0.035	0.035	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.003	0.028	10.675	-0.075	-0.075	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.003	0.010	9.940	0.073	0.073	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.752	0.830	10.046	-0.174	-0.174	0.000	0.000	0.000	0.000
323	A	324	SER	0	0.026	0.016	4.809	0.044	0.044	0.000	0.000	0.000	0.000
324	A	325	CYS	0	-0.061	-0.049	7.750	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.065	0.034	5.781	0.037	0.037	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.015	0.011	7.760	0.008	0.008	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.006	0.012	9.622	-0.088	-0.088	0.000	0.000	0.000	0.000
328	A	329	PRO	0	-0.012	-0.010	12.876	0.039	0.039	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.007	-0.008	14.962	-0.045	-0.045	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.008	0.010	12.381	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.717	-0.825	9.846	0.517	0.517	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.040	-0.045	5.537	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	334	ARG	1	0.897	0.972	7.251	-0.457	-0.457	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.037	-0.028	9.963	-0.136	-0.136	0.000	0.000	0.000	0.000
335	A	336	TYR	0	-0.001	-0.004	6.768	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	337	ARG	1	0.736	0.846	11.225	0.023	0.023	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.033	-0.009	13.627	-0.046	-0.046	0.000	0.000	0.000	0.000
338	A	339	ALA	0	0.044	0.023	16.205	0.021	0.021	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.029	-0.002	19.299	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	341	ARG	1	0.808	0.865	20.553	0.114	0.114	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.037	0.030	24.105	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.064	0.024	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.020	0.017	26.941	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.031	0.004	22.978	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	346	ASN	0	0.031	-0.006	22.252	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.918	-0.947	22.549	-0.076	-0.076	0.000	0.000	0.000	0.000
347	A	348	ARG	1	0.890	0.949	20.354	0.164	0.164	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.022	0.031	16.094	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	350	LEU	0	0.006	-0.002	18.858	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.026	-0.013	21.052	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ALA	0	-0.039	-0.014	17.081	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.034	0.002	14.550	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	354	ARG	1	0.962	0.988	17.592	0.072	0.072	0.000	0.000	0.000	0.000
354	A	355	ASN	0	0.004	0.009	19.625	0.020	0.020	0.000	0.000	0.000	0.000
355	A	356	VAL	0	-0.091	-0.021	13.632	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	357	LEU	0	0.005	0.009	15.289	0.011	0.011	0.000	0.000	0.000	0.000
357	A	358	NME	0	-0.049	-0.009	18.473	0.014	0.014	0.000	0.000	0.000	0.000
358	A	700	PO4	-3	-2.232	-2.503	15.045	0.031	0.031	0.000	0.000	0.000	0.000
359	A	800	PO4	-3	-2.261	-2.515	24.291	-0.032	-0.032	0.000	0.000	0.000	0.000
360	A	1001	HOH	0	-0.003	-0.007	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	1002	HOH	0	-0.043	-0.044	10.602	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	1003	HOH	0	-0.006	-0.012	32.080	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1004	HOH	0	-0.019	-0.013	25.729	0.003	0.003	0.000	0.000	0.000	0.000
364	A	1005	HOH	0	0.002	0.000	23.091	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1006	HOH	0	-0.010	-0.009	22.599	0.001	0.001	0.000	0.000	0.000	0.000
366	A	1007	HOH	0	-0.011	-0.012	25.560	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	1008	HOH	0	-0.008	-0.008	22.174	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	1009	HOH	0	0.010	-0.002	25.733	0.003	0.003	0.000	0.000	0.000	0.000
369	A	1010	HOH	0	-0.015	-0.008	20.726	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	1011	HOH	0	-0.017	-0.028	34.144	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	1012	HOH	0	0.008	-0.002	24.390	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	1013	HOH	0	-0.014	-0.016	30.248	0.000	0.000	0.000	0.000	0.000	0.000
373	A	1014	HOH	0	0.035	0.024	47.075	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1015	HOH	0	0.007	-0.002	23.980	0.003	0.003	0.000	0.000	0.000	0.000
375	A	1016	HOH	0	-0.041	-0.036	33.207	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1017	HOH	0	-0.009	-0.013	40.096	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	1018	HOH	0	-0.020	-0.025	15.791	0.007	0.007	0.000	0.000	0.000	0.000
378	A	1019	HOH	0	0.021	0.003	8.661	0.002	0.002	0.000	0.000	0.000	0.000
379	A	1020	HOH	0	0.049	0.028	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	1021	HOH	0	-0.062	-0.036	23.631	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1022	HOH	0	-0.047	-0.039	35.637	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1023	HOH	0	-0.019	-0.007	30.509	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	1024	HOH	0	-0.001	-0.002	43.178	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1025	HOH	0	-0.032	-0.028	40.164	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1026	HOH	0	-0.030	-0.017	15.809	0.022	0.022	0.000	0.000	0.000	0.000
386	A	1027	HOH	0	0.013	0.019	7.313	-0.118	-0.118	0.000	0.000	0.000	0.000
387	A	1028	HOH	0	-0.040	-0.025	36.385	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1029	HOH	0	-0.022	-0.018	45.321	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1030	HOH	0	-0.047	-0.038	32.002	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1031	HOH	0	-0.011	-0.007	23.189	0.003	0.003	0.000	0.000	0.000	0.000
391	A	1032	HOH	0	-0.015	-0.006	14.989	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1033	HOH	0	-0.033	-0.039	10.133	0.015	0.015	0.000	0.000	0.000	0.000
393	A	1034	HOH	0	-0.037	-0.031	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1035	HOH	0	0.053	0.040	20.876	0.003	0.003	0.000	0.000	0.000	0.000
395	A	1036	HOH	0	-0.012	-0.006	18.392	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1037	HOH	0	-0.036	-0.025	17.479	0.002	0.002	0.000	0.000	0.000	0.000
397	A	1038	HOH	0	-0.003	-0.001	6.244	0.050	0.050	0.000	0.000	0.000	0.000
398	A	1039	HOH	0	0.007	-0.012	46.311	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1040	HOH	0	-0.006	0.000	10.340	0.009	0.009	0.000	0.000	0.000	0.000
400	A	1041	HOH	0	0.029	0.020	26.217	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	1042	HOH	0	-0.031	-0.026	43.415	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1043	HOH	0	-0.011	-0.005	46.070	0.000	0.000	0.000	0.000	0.000	0.000
403	A	1044	HOH	0	-0.059	-0.038	43.438	0.000	0.000	0.000	0.000	0.000	0.000
404	A	1045	HOH	0	-0.069	-0.063	18.625	0.003	0.003	0.000	0.000	0.000	0.000
405	A	1046	HOH	0	0.009	0.009	42.260	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1047	HOH	0	0.021	0.000	22.965	0.001	0.001	0.000	0.000	0.000	0.000
407	A	1048	HOH	0	0.010	0.006	39.855	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1049	HOH	0	0.005	0.000	26.955	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1050	HOH	0	-0.020	-0.017	31.259	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	1051	HOH	0	-0.035	-0.016	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	1052	HOH	0	0.013	0.006	15.541	0.007	0.007	0.000	0.000	0.000	0.000
412	A	1053	HOH	0	-0.026	-0.027	46.078	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1054	HOH	0	-0.020	-0.019	3.811	-0.237	-0.144	0.003	-0.059	-0.038	0.000
414	A	1055	HOH	0	-0.011	-0.013	18.244	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	1056	HOH	0	-0.042	-0.043	20.298	0.007	0.007	0.000	0.000	0.000	0.000
416	A	1057	HOH	0	-0.023	-0.022	23.810	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	1058	HOH	0	0.004	-0.017	21.420	0.003	0.003	0.000	0.000	0.000	0.000
418	A	1059	HOH	0	-0.018	-0.013	46.081	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1060	HOH	0	-0.032	-0.023	35.439	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	1061	HOH	0	-0.012	-0.019	26.108	0.001	0.001	0.000	0.000	0.000	0.000
421	A	1062	HOH	0	-0.021	-0.021	20.366	0.002	0.002	0.000	0.000	0.000	0.000
422	A	1063	HOH	0	-0.047	-0.030	41.236	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1064	HOH	0	0.006	-0.007	25.719	0.004	0.004	0.000	0.000	0.000	0.000
424	A	1065	HOH	0	0.009	0.003	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	1066	HOH	0	-0.053	-0.038	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	1067	HOH	0	0.025	0.017	12.594	-0.023	-0.023	0.000	0.000	0.000	0.000
427	A	1068	HOH	0	-0.014	-0.015	19.596	0.010	0.010	0.000	0.000	0.000	0.000
428	A	1069	HOH	0	0.022	0.014	22.564	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	1070	HOH	0	0.000	0.006	26.074	0.003	0.003	0.000	0.000	0.000	0.000
430	A	1071	HOH	0	-0.043	-0.032	27.436	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	1072	HOH	0	0.000	0.008	28.783	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	1073	HOH	0	-0.039	-0.030	47.703	0.001	0.001	0.000	0.000	0.000	0.000
433	A	1074	HOH	0	-0.025	-0.021	44.380	0.000	0.000	0.000	0.000	0.000	0.000
434	A	1076	HOH	0	-0.022	-0.024	6.762	0.044	0.044	0.000	0.000	0.000	0.000
435	A	1077	HOH	0	-0.012	-0.004	23.461	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1078	HOH	0	-0.031	-0.027	23.844	0.003	0.003	0.000	0.000	0.000	0.000
437	A	1079	HOH	0	0.046	0.034	2.711	-0.637	-0.359	0.068	-0.182	-0.164	0.000
438	A	1080	HOH	0	-0.014	-0.014	40.139	0.000	0.000	0.000	0.000	0.000	0.000
439	A	1081	HOH	0	-0.003	-0.008	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	1082	HOH	0	-0.029	-0.013	25.307	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1083	HOH	0	-0.031	-0.024	40.182	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	1084	HOH	0	-0.046	-0.035	37.225	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1085	HOH	0	0.037	0.023	38.187	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1086	HOH	0	-0.023	-0.009	22.062	0.002	0.002	0.000	0.000	0.000	0.000
445	A	1087	HOH	0	-0.032	-0.026	33.164	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1088	HOH	0	-0.038	-0.027	28.473	0.000	0.000	0.000	0.000	0.000	0.000
447	A	1089	HOH	0	-0.012	-0.031	36.307	0.000	0.000	0.000	0.000	0.000	0.000
448	A	1090	HOH	0	0.029	0.018	35.978	0.001	0.001	0.000	0.000	0.000	0.000
449	A	1091	HOH	0	-0.023	-0.018	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	1092	HOH	0	-0.043	-0.029	17.761	0.003	0.003	0.000	0.000	0.000	0.000
451	A	1093	HOH	0	0.027	0.018	49.528	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1094	HOH	0	0.003	0.002	28.724	0.001	0.001	0.000	0.000	0.000	0.000
453	A	1095	HOH	0	-0.032	-0.032	32.561	0.000	0.000	0.000	0.000	0.000	0.000
454	A	1096	HOH	0	0.002	0.002	33.294	0.001	0.001	0.000	0.000	0.000	0.000
455	A	1097	HOH	0	0.035	0.038	31.009	0.000	0.000	0.000	0.000	0.000	0.000
456	A	1098	HOH	0	-0.028	-0.011	41.761	0.001	0.001	0.000	0.000	0.000	0.000
457	A	1099	HOH	0	-0.071	-0.051	13.375	0.006	0.006	0.000	0.000	0.000	0.000
458	A	1100	HOH	0	-0.004	-0.009	35.660	0.001	0.001	0.000	0.000	0.000	0.000
459	A	1101	HOH	0	0.033	0.016	14.258	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	1102	HOH	0	0.000	-0.002	28.056	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	1103	HOH	0	-0.039	-0.031	32.951	0.002	0.002	0.000	0.000	0.000	0.000
462	A	1104	HOH	0	0.023	0.019	21.428	0.004	0.004	0.000	0.000	0.000	0.000
463	A	1106	HOH	0	0.022	0.015	43.470	0.001	0.001	0.000	0.000	0.000	0.000
464	A	1108	HOH	0	0.035	0.018	39.111	0.000	0.000	0.000	0.000	0.000	0.000
465	A	1109	HOH	0	-0.034	-0.026	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	1111	HOH	0	-0.036	-0.014	14.266	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1112	HOH	0	-0.025	-0.024	26.565	0.002	0.002	0.000	0.000	0.000	0.000
468	A	1113	HOH	0	-0.012	-0.008	44.114	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1114	HOH	0	0.044	0.027	20.001	-0.010	-0.010	0.000	0.000	0.000	0.000
470	A	1115	HOH	0	-0.008	-0.010	45.311	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1116	HOH	0	-0.023	-0.021	25.504	0.002	0.002	0.000	0.000	0.000	0.000
472	A	1117	HOH	0	0.008	-0.008	34.759	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	1118	HOH	0	-0.017	-0.022	28.251	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	1119	HOH	0	0.035	0.034	26.260	0.001	0.001	0.000	0.000	0.000	0.000
475	A	1120	HOH	0	0.047	0.041	43.338	0.000	0.000	0.000	0.000	0.000	0.000
476	A	1121	HOH	0	-0.016	-0.009	45.864	0.000	0.000	0.000	0.000	0.000	0.000
477	A	1122	HOH	0	-0.042	-0.031	30.028	0.001	0.001	0.000	0.000	0.000	0.000
478	A	1123	HOH	0	-0.041	-0.043	32.016	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	1125	HOH	0	-0.020	-0.016	41.101	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1128	HOH	0	0.005	0.003	29.821	0.001	0.001	0.000	0.000	0.000	0.000
481	A	1129	HOH	0	0.030	0.020	43.199	0.000	0.000	0.000	0.000	0.000	0.000
482	A	1130	HOH	0	-0.030	-0.021	41.886	0.001	0.001	0.000	0.000	0.000	0.000
483	A	1131	HOH	0	-0.045	-0.047	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	1132	HOH	0	-0.028	-0.028	22.320	0.003	0.003	0.000	0.000	0.000	0.000
485	A	1133	HOH	0	0.015	0.018	47.978	0.000	0.000	0.000	0.000	0.000	0.000
486	A	1134	HOH	0	0.008	0.007	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	1135	HOH	0	0.036	0.045	44.641	0.000	0.000	0.000	0.000	0.000	0.000
488	A	1136	HOH	0	-0.034	-0.024	40.480	0.000	0.000	0.000	0.000	0.000	0.000
489	A	1137	HOH	0	-0.024	-0.019	45.862	0.000	0.000	0.000	0.000	0.000	0.000
490	A	1138	HOH	0	0.032	0.026	22.232	0.002	0.002	0.000	0.000	0.000	0.000
491	A	1140	HOH	0	-0.022	-0.016	19.234	-0.007	-0.007	0.000	0.000	0.000	0.000
492	A	1142	HOH	0	-0.021	-0.039	9.237	-0.011	-0.011	0.000	0.000	0.000	0.000
493	A	1143	HOH	0	-0.032	-0.024	34.128	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	1144	HOH	0	-0.015	-0.014	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	1145	HOH	0	0.037	0.022	30.552	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	1146	HOH	0	0.022	0.015	52.551	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1147	HOH	0	0.027	0.018	13.096	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	1148	HOH	0	-0.045	-0.026	25.903	0.002	0.002	0.000	0.000	0.000	0.000
499	A	1149	HOH	0	-0.005	-0.005	34.453	0.001	0.001	0.000	0.000	0.000	0.000
500	A	1150	HOH	0	0.036	0.030	9.621	-0.105	-0.105	0.000	0.000	0.000	0.000
501	A	1151	HOH	0	-0.010	0.001	24.162	0.006	0.006	0.000	0.000	0.000	0.000
502	A	1152	HOH	0	-0.044	-0.027	2.809	0.088	0.292	0.062	-0.127	-0.139	0.000
503	A	1153	HOH	0	-0.012	-0.012	14.819	0.008	0.008	0.000	0.000	0.000	0.000
504	A	1154	HOH	0	-0.053	-0.038	28.611	0.001	0.001	0.000	0.000	0.000	0.000
505	A	1156	HOH	0	-0.021	-0.015	39.444	0.000	0.000	0.000	0.000	0.000	0.000
506	A	1157	HOH	0	-0.029	-0.018	43.781	0.000	0.000	0.000	0.000	0.000	0.000
507	A	1158	HOH	0	-0.010	-0.012	17.970	0.011	0.011	0.000	0.000	0.000	0.000
508	A	1159	HOH	0	-0.065	-0.047	47.176	0.000	0.000	0.000	0.000	0.000	0.000
509	A	1160	HOH	0	-0.061	-0.052	38.994	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	1161	HOH	0	-0.024	-0.019	17.359	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	1162	HOH	0	-0.027	-0.024	32.797	0.001	0.001	0.000	0.000	0.000	0.000
512	A	1164	HOH	0	-0.037	-0.032	31.822	0.001	0.001	0.000	0.000	0.000	0.000
513	A	1165	HOH	0	-0.007	-0.007	31.738	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1166	HOH	0	-0.037	-0.028	39.497	0.001	0.001	0.000	0.000	0.000	0.000
515	A	1167	HOH	0	-0.054	-0.062	40.455	0.000	0.000	0.000	0.000	0.000	0.000
516	A	1168	HOH	0	0.001	0.012	30.433	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	1171	HOH	0	-0.025	-0.021	26.471	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	1175	HOH	0	-0.008	-0.018	39.703	0.000	0.000	0.000	0.000	0.000	0.000
519	A	1176	HOH	0	-0.020	-0.019	42.863	0.000	0.000	0.000	0.000	0.000	0.000
520	A	1177	HOH	0	-0.023	0.000	38.290	0.000	0.000	0.000	0.000	0.000	0.000
521	A	1178	HOH	0	0.006	0.014	15.963	0.001	0.001	0.000	0.000	0.000	0.000
522	A	1179	HOH	0	-0.036	-0.025	35.787	0.000	0.000	0.000	0.000	0.000	0.000
523	A	1181	HOH	0	-0.057	-0.035	45.344	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	1182	HOH	0	-0.032	-0.026	19.971	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	1183	HOH	0	0.006	0.008	38.463	0.000	0.000	0.000	0.000	0.000	0.000
526	A	1184	HOH	0	-0.005	0.005	28.690	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	1185	HOH	0	0.028	0.021	25.782	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	1186	HOH	0	-0.020	-0.019	23.894	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	1188	HOH	0	-0.049	-0.026	23.023	0.006	0.006	0.000	0.000	0.000	0.000
530	A	1190	HOH	0	-0.026	-0.022	13.994	-0.026	-0.026	0.000	0.000	0.000	0.000
531	A	1192	HOH	0	-0.038	-0.033	20.876	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	1193	HOH	0	-0.025	-0.020	44.397	0.001	0.001	0.000	0.000	0.000	0.000
533	A	1195	HOH	0	0.021	0.018	43.998	0.000	0.000	0.000	0.000	0.000	0.000
534	A	1197	HOH	0	-0.045	-0.036	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	1198	HOH	0	-0.045	-0.031	29.166	0.002	0.002	0.000	0.000	0.000	0.000
536	A	1199	HOH	0	-0.070	-0.055	48.005	0.000	0.000	0.000	0.000	0.000	0.000
537	A	1201	HOH	0	-0.035	-0.031	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	1203	HOH	0	-0.058	-0.049	48.000	0.000	0.000	0.000	0.000	0.000	0.000
539	A	1204	HOH	0	-0.012	-0.023	10.435	0.012	0.012	0.000	0.000	0.000	0.000
540	A	1206	HOH	0	-0.039	-0.038	38.568	0.001	0.001	0.000	0.000	0.000	0.000
541	A	1207	HOH	0	0.026	0.024	29.872	0.000	0.000	0.000	0.000	0.000	0.000
542	A	1209	HOH	0	-0.046	-0.043	41.469	0.000	0.000	0.000	0.000	0.000	0.000
543	A	1210	HOH	0	-0.009	-0.003	33.123	0.002	0.002	0.000	0.000	0.000	0.000
544	A	1211	HOH	0	-0.047	-0.045	43.768	0.000	0.000	0.000	0.000	0.000	0.000
545	A	1212	HOH	0	-0.020	-0.016	39.920	0.000	0.000	0.000	0.000	0.000	0.000
546	A	1213	HOH	0	-0.039	-0.040	3.002	-1.470	-0.949	0.246	-0.439	-0.328	-0.004
547	A	1214	HOH	0	0.029	0.021	24.151	0.001	0.001	0.000	0.000	0.000	0.000
548	A	1215	HOH	0	-0.008	-0.003	38.513	0.000	0.000	0.000	0.000	0.000	0.000
549	A	1217	HOH	0	-0.063	-0.056	50.816	0.000	0.000	0.000	0.000	0.000	0.000
550	A	1222	HOH	0	-0.029	-0.023	22.081	0.000	0.000	0.000	0.000	0.000	0.000
551	A	1224	HOH	0	0.033	0.023	8.472	0.007	0.007	0.000	0.000	0.000	0.000
552	A	1226	HOH	0	-0.027	-0.024	41.113	0.001	0.001	0.000	0.000	0.000	0.000
553	A	1227	HOH	0	-0.033	-0.025	34.563	0.000	0.000	0.000	0.000	0.000	0.000
554	A	1228	HOH	0	0.008	0.007	26.569	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	1233	HOH	0	0.001	-0.008	42.868	0.000	0.000	0.000	0.000	0.000	0.000
556	A	1236	HOH	0	-0.071	-0.041	36.773	0.000	0.000	0.000	0.000	0.000	0.000
557	A	1301	HOH	0	0.025	0.043	22.593	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	1302	HOH	0	-0.014	-0.020	20.678	0.003	0.003	0.000	0.000	0.000	0.000
559	A	1312	HOH	0	-0.007	-0.005	31.397	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	1340	HOH	0	0.006	-0.013	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	1360	HOH	0	-0.033	-0.043	45.169	0.000	0.000	0.000	0.000	0.000	0.000
562	A	1361	HOH	0	-0.014	-0.018	46.306	0.001	0.001	0.000	0.000	0.000	0.000
563	A	1363	HOH	0	-0.008	-0.007	44.735	0.000	0.000	0.000	0.000	0.000	0.000
564	A	1369	HOH	0	0.009	0.005	48.270	0.000	0.000	0.000	0.000	0.000	0.000
565	A	1372	HOH	0	-0.035	-0.030	42.164	0.000	0.000	0.000	0.000	0.000	0.000
566	A	1374	HOH	0	-0.027	-0.019	44.326	0.000	0.000	0.000	0.000	0.000	0.000
567	A	1376	HOH	0	0.050	0.025	40.902	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	1377	HOH	0	-0.004	-0.007	42.682	0.000	0.000	0.000	0.000	0.000	0.000
569	A	1379	HOH	0	-0.028	-0.033	30.922	0.001	0.001	0.000	0.000	0.000	0.000
570	A	1380	HOH	0	-0.013	-0.016	29.296	0.001	0.001	0.000	0.000	0.000	0.000
571	A	1385	HOH	0	-0.015	0.005	17.294	0.002	0.002	0.000	0.000	0.000	0.000
572	A	1389	HOH	0	-0.005	-0.004	12.992	-0.035	-0.035	0.000	0.000	0.000	0.000
573	A	1392	HOH	0	-0.015	-0.013	20.298	0.005	0.005	0.000	0.000	0.000	0.000
574	A	1407	HOH	0	-0.014	-0.013	16.256	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)