FMO DATABASE

FMODB ID: XMNKZ

Calculation Name: 2OG5-A-Xray26

Preferred Name:

Target Type:

Ligand Name: acetic acid

ligand 3-letter code: ACY

PDB ID: 2OG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z4Z5

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	558
LigandCharge	NA+=1,ACY=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5927197.233816
FMO2-HF: Nuclear repulsion	5786721.600936
FMO2-HF: Total energy	-140475.632881
FMO2-MP2: Total energy	-140880.60926

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:9:ACE)

Summations of interaction energy for fragment #1(A:9: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.
1.2	2.035	-0.012	-0.371	-0.452	-0.001

Interaction energy analysis for fragmet #1(A:9:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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

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	11	ARG	1	0.928	0.983	3.843	1.588	2.423	-0.012	-0.371	-0.452	-0.001
4	A	12	TYR	0	0.010	-0.006	6.870	0.370	0.370	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.828	-0.906	5.171	-0.180	-0.180	0.000	0.000	0.000	0.000
6	A	14	VAL	0	-0.025	-0.011	5.633	0.015	0.015	0.000	0.000	0.000	0.000
7	A	15	THR	0	0.021	0.001	7.598	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.023	-0.003	9.506	0.055	0.055	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.803	-0.878	12.406	0.229	0.229	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.021	-0.052	13.672	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	19	SER	0	0.031	0.021	17.154	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.735	-0.843	15.112	0.057	0.057	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.045	-0.020	16.487	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.840	-0.885	18.188	0.084	0.084	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.027	0.029	21.009	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	24	VAL	0	-0.003	-0.017	18.745	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.860	-0.915	21.819	0.040	0.040	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.938	-0.957	23.669	0.024	0.024	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.025	-0.007	23.481	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.017	-0.001	24.480	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	29	TRP	0	0.034	0.009	26.520	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.940	1.000	29.242	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.020	-0.009	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.019	-0.017	30.014	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	THR	0	-0.073	-0.055	31.884	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.046	-0.026	34.466	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	35	ALA	0	-0.028	0.021	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.009	0.000	36.248	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.052	0.036	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.821	0.911	36.759	0.019	0.019	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.016	0.006	32.312	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.756	-0.855	34.150	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.774	-0.849	36.265	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.031	-0.003	36.639	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.792	-0.875	36.632	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	44	TRP	0	0.017	0.025	30.157	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	VAL	0	-0.001	-0.003	31.279	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.884	-0.914	31.907	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.013	0.015	32.927	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.015	0.005	28.526	0.002	0.002	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.870	0.901	28.129	0.046	0.046	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.035	-0.031	28.506	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	51	ALA	0	0.001	0.006	27.905	0.002	0.002	0.000	0.000	0.000	0.000
44	A	52	TRP	0	0.027	0.022	19.031	0.002	0.002	0.000	0.000	0.000	0.000
45	A	53	HIS	0	-0.040	-0.022	23.821	0.001	0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	-0.024	0.007	25.524	0.003	0.003	0.000	0.000	0.000	0.000
47	A	55	TRP	0	0.030	-0.006	17.780	0.007	0.007	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.069	0.045	17.549	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.015	-0.028	18.528	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	58	THR	0	-0.028	-0.009	13.414	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.118	0.068	13.343	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.883	0.953	15.394	0.003	0.003	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.927	0.967	15.284	0.028	0.028	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.766	-0.872	11.304	-0.223	-0.223	0.000	0.000	0.000	0.000
55	A	63	LEU	0	0.009	-0.002	13.430	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.012	0.017	16.302	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.013	0.007	14.616	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	PHE	0	0.027	0.020	13.829	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.874	0.934	15.499	0.138	0.138	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.864	0.939	18.184	0.205	0.205	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.824	-0.886	16.061	-0.364	-0.364	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.022	0.012	15.227	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.029	0.025	13.191	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	72	PRO	0	0.013	0.001	12.157	0.067	0.067	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.736	-0.832	12.175	-0.538	-0.538	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.059	0.034	14.877	0.047	0.047	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.034	-0.027	14.243	0.060	0.060	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.010	0.003	10.573	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.029	-0.008	10.599	0.085	0.085	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.001	0.006	10.249	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.829	0.905	8.734	0.113	0.113	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.065	0.040	12.618	0.029	0.029	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.003	-0.008	15.243	0.004	0.004	0.000	0.000	0.000	0.000
74	A	82	PRO	0	0.045	0.058	17.976	0.007	0.007	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.031	0.034	21.286	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.841	-0.924	23.587	0.025	0.025	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.001	-0.014	23.486	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.027	-0.008	26.478	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.016	0.017	29.627	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.065	-0.018	26.160	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	89	PRO	0	-0.006	0.019	30.560	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	PRO	0	0.043	0.008	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.041	-0.013	29.717	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.039	0.051	31.730	0.001	0.001	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.935	0.959	33.955	0.007	0.007	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.045	0.036	36.608	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	ASN	0	0.106	0.038	36.492	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.003	-0.002	36.211	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.031	-0.027	33.710	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.001	0.012	33.129	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.017	0.024	30.704	0.003	0.003	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.778	0.877	33.295	0.028	0.028	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.797	-0.885	35.972	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.025	0.021	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.016	0.009	30.156	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	LEU	0	0.059	0.028	25.401	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.015	0.009	25.026	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.004	-0.005	25.650	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.003	0.014	27.173	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.028	0.002	20.747	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.008	-0.002	22.367	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.022	0.004	24.204	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	111	MET	0	-0.040	0.019	23.968	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.016	-0.004	19.339	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.037	-0.018	22.325	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	114	CYS	0	-0.041	-0.008	24.801	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.040	0.030	22.789	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.010	-0.003	18.963	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	117	GLY	0	-0.033	-0.010	22.957	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.818	-0.883	26.680	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	119	PRO	0	0.015	0.014	28.359	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.017	0.008	29.247	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	ALA	0	-0.032	-0.001	30.903	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	122	PHE	0	0.015	0.009	31.509	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.032	0.005	36.269	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	PRO	0	-0.019	-0.005	38.898	0.002	0.002	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.763	-0.821	32.635	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.773	0.885	32.085	0.041	0.041	0.000	0.000	0.000	0.000
119	A	127	ASN	0	-0.016	-0.011	36.284	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.005	0.010	36.417	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.019	0.005	34.269	0.000	0.000	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.009	0.000	30.990	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.016	0.029	27.951	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.016	-0.013	29.106	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.696	-0.781	28.602	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.032	-0.018	26.188	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.014	-0.003	27.895	0.002	0.002	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.064	0.056	29.765	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.059	-0.027	32.531	0.004	0.004	0.000	0.000	0.000	0.000
130	A	138	PRO	0	0.008	-0.001	36.299	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	139	GLY	0	-0.001	0.011	39.078	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.060	-0.029	36.805	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.723	-0.823	35.255	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.859	-0.958	34.736	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	143	PHE	0	-0.042	0.008	34.471	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	144	GLN	0	0.053	0.020	31.886	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	145	GLY	0	0.059	0.009	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.059	-0.036	29.715	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.038	0.002	30.576	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.028	0.040	32.348	0.004	0.004	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.060	-0.030	30.332	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.062	0.056	30.871	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.047	-0.008	27.803	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.043	0.006	26.273	0.003	0.003	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.046	-0.010	27.230	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.051	0.003	21.912	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	HIS	0	0.695	0.648	26.297	0.006	0.006	0.000	0.000	0.000	0.000
148	A	156	ASN	0	0.108	0.074	25.469	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.411	-0.746	26.566	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.031	-0.015	28.347	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.025	0.021	31.012	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.001	-0.020	32.168	0.001	0.001	0.000	0.000	0.000	0.000
153	A	161	HIS	0	-0.053	-0.012	34.223	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.965	-0.997	34.101	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	163	HIS	0	-0.086	-0.060	33.444	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.864	0.934	29.567	0.099	0.099	0.000	0.000	0.000	0.000
157	A	165	PRO	0	-0.006	0.007	26.901	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.726	-0.816	25.449	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.005	0.001	19.611	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	168	VAL	0	0.002	0.000	21.937	0.019	0.019	0.000	0.000	0.000	0.000
161	A	169	MET	0	-0.044	-0.005	20.326	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.001	-0.013	19.865	0.017	0.017	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.026	0.022	19.271	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.066	-0.017	19.176	0.009	0.009	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.019	0.015	21.044	0.009	0.009	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.861	0.926	23.834	0.008	0.008	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.030	0.012	20.767	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.727	-0.844	22.599	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	177	PRO	0	-0.065	0.007	23.963	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	THR	0	-0.030	-0.022	26.121	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.024	0.016	22.982	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.854	0.937	23.087	0.026	0.026	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.010	0.017	23.946	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.017	0.001	20.222	0.005	0.005	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.036	-0.013	17.298	0.005	0.005	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.812	0.893	18.436	0.114	0.114	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.001	-0.018	16.322	0.012	0.012	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.024	0.017	18.044	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	187	CYS	0	-0.044	0.020	17.525	0.024	0.024	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.063	0.011	19.824	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.810	0.892	17.552	0.294	0.294	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.823	0.913	11.877	0.507	0.507	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.029	0.021	19.334	0.013	0.013	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.005	0.020	22.989	0.015	0.015	0.000	0.000	0.000	0.000
185	A	193	PRO	0	-0.019	-0.008	21.672	0.015	0.015	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.073	-0.033	21.533	0.007	0.007	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.043	-0.002	25.724	0.011	0.011	0.000	0.000	0.000	0.000
188	A	196	SER	0	0.003	-0.014	28.869	0.002	0.002	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.888	-0.964	32.343	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.070	-0.028	34.436	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	THR	0	0.035	-0.025	31.707	0.004	0.004	0.000	0.000	0.000	0.000
192	A	200	VAL	0	0.005	0.004	30.157	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.883	-0.937	32.816	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.024	-0.011	36.279	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.011	0.004	30.351	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	TRP	0	-0.047	-0.013	30.246	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.003	0.019	35.425	0.003	0.003	0.000	0.000	0.000	0.000
198	A	206	PRO	0	-0.030	-0.018	38.343	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.779	-0.854	39.445	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	208	PHE	0	0.032	0.021	36.270	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.883	0.943	39.004	0.047	0.047	0.000	0.000	0.000	0.000
202	A	210	THR	0	0.026	0.020	34.897	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.051	0.039	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	PRO	0	0.012	0.007	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.005	0.007	37.204	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	PRO	0	0.029	-0.003	40.084	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	SER	0	-0.029	-0.033	40.360	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.042	-0.019	36.442	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	GLN	0	-0.024	0.011	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.000	0.011	43.960	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.070	-0.050	46.619	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.046	-0.037	49.003	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	PRO	0	-0.078	-0.015	45.250	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.755	-0.883	44.872	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.845	-0.919	41.281	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.023	-0.022	42.691	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	PRO	0	-0.053	-0.028	41.679	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.017	-0.006	38.077	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.002	0.009	35.199	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	VAL	0	0.009	0.037	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.007	0.009	28.287	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.021	-0.011	30.026	0.011	0.011	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.040	0.023	29.642	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.817	-0.894	27.518	-0.126	-0.126	0.000	0.000	0.000	0.000
225	A	233	ARG	1	0.950	0.960	28.918	0.086	0.086	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.057	-0.020	25.745	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.811	-0.897	22.365	-0.233	-0.233	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.042	0.012	24.712	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.859	-0.932	25.071	-0.164	-0.164	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.064	-0.046	24.887	0.007	0.007	0.000	0.000	0.000	0.000
231	A	239	ARG	1	0.799	0.915	28.246	0.076	0.076	0.000	0.000	0.000	0.000
232	A	240	VAL	0	0.005	0.003	28.507	0.007	0.007	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.692	-0.861	29.770	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	242	LEU	0	-0.002	0.000	28.677	0.005	0.005	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.060	-0.017	32.113	0.005	0.005	0.000	0.000	0.000	0.000
236	A	244	ALA	0	-0.052	-0.015	34.441	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.055	-0.038	34.472	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.888	-0.944	36.452	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	247	PRO	0	-0.037	0.001	38.577	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.028	-0.027	40.220	0.003	0.003	0.000	0.000	0.000	0.000
241	A	249	THR	0	-0.063	-0.053	42.302	0.002	0.002	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.856	-0.949	42.207	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.890	0.939	40.187	0.059	0.059	0.000	0.000	0.000	0.000
244	A	252	ALA	0	0.015	0.023	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.030	0.000	37.169	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.939	-0.958	36.804	-0.064	-0.064	0.000	0.000	0.000	0.000
247	A	255	ALA	0	0.022	0.009	34.350	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.001	-0.001	32.736	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.919	0.975	32.077	0.054	0.054	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.726	-0.803	30.185	-0.096	-0.096	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.011	0.009	27.199	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.057	0.006	27.235	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.036	-0.014	27.064	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	262	HIS	0	-0.001	-0.008	24.650	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	263	PHE	0	0.016	0.003	22.898	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	264	ASP	-1	-0.877	-0.916	22.117	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	265	ALA	0	0.028	0.017	22.259	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	266	THR	0	-0.051	-0.020	18.763	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.026	0.044	17.527	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.017	0.032	12.444	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.028	-0.040	15.579	0.026	0.026	0.000	0.000	0.000	0.000
262	A	270	HIS	0	0.013	-0.002	13.015	0.006	0.006	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.834	0.917	15.693	0.014	0.014	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.002	0.014	15.583	0.011	0.011	0.000	0.000	0.000	0.000
265	A	273	LEU	0	0.013	-0.001	14.761	0.016	0.016	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.022	0.000	17.867	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.080	0.051	18.055	0.016	0.016	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.844	-0.895	13.284	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.008	-0.007	15.153	0.004	0.004	0.000	0.000	0.000	0.000
270	A	278	ALA	0	0.001	0.012	14.953	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.017	-0.016	15.572	0.032	0.032	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.031	0.009	16.403	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.703	-0.833	18.630	-0.192	-0.192	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.010	-0.011	20.344	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.845	0.924	22.067	0.178	0.178	0.000	0.000	0.000	0.000
276	A	284	VAL	0	0.007	0.010	19.867	0.006	0.006	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.020	-0.004	18.284	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	286	VAL	0	-0.013	0.030	21.388	0.015	0.015	0.000	0.000	0.000	0.000
279	A	287	HIS	0	0.264	0.057	21.548	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.083	0.039	22.551	0.012	0.012	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.736	0.860	22.905	0.054	0.054	0.000	0.000	0.000	0.000
282	A	290	THR	0	0.013	0.009	22.767	0.003	0.003	0.000	0.000	0.000	0.000
283	A	291	GLU	-1	-0.816	-0.853	25.412	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	292	PHE	0	-0.036	-0.013	27.142	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	THR	0	0.041	0.030	29.220	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	PRO	0	-0.011	0.015	31.650	0.003	0.003	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.924	0.957	29.698	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.063	-0.061	34.154	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.776	-0.866	33.978	0.001	0.001	0.000	0.000	0.000	0.000
290	A	298	GLY	0	-0.021	-0.010	34.382	0.002	0.002	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.071	-0.042	30.395	0.001	0.001	0.000	0.000	0.000	0.000
292	A	300	ASP	-1	-0.713	-0.827	28.963	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	301	ARG	1	0.965	0.984	21.855	0.066	0.066	0.000	0.000	0.000	0.000
294	A	302	TRP	0	-0.027	-0.020	25.442	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	LEU	0	-0.026	-0.011	21.550	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	GLN	0	-0.018	0.006	24.196	0.004	0.004	0.000	0.000	0.000	0.000
297	A	305	ARG	1	0.886	0.924	24.043	0.067	0.067	0.000	0.000	0.000	0.000
298	A	306	THR	0	-0.012	-0.008	24.769	0.009	0.009	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.022	-0.014	24.815	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	308	VAL	0	0.006	-0.003	23.314	0.007	0.007	0.000	0.000	0.000	0.000
301	A	309	LEU	0	-0.006	0.009	26.298	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	310	THR	0	-0.067	-0.053	24.797	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	ASP	-1	-0.737	-0.826	27.462	-0.071	-0.071	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.057	0.039	31.128	0.003	0.003	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.932	0.976	33.273	0.050	0.050	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.949	0.973	32.605	0.083	0.083	0.000	0.000	0.000	0.000
307	A	315	SER	0	0.086	0.048	34.941	0.004	0.004	0.000	0.000	0.000	0.000
308	A	316	ARG	1	0.860	0.937	37.531	0.041	0.041	0.000	0.000	0.000	0.000
309	A	317	ALA	0	-0.034	-0.018	40.187	0.003	0.003	0.000	0.000	0.000	0.000
310	A	318	MET	0	-0.006	0.018	39.367	0.002	0.002	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.797	0.909	36.140	0.052	0.052	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.004	0.001	40.751	0.001	0.001	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.004	-0.023	42.699	0.000	0.000	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.825	-0.843	39.356	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.040	0.041	39.085	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	TYR	0	0.030	-0.020	33.102	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	325	VAL	0	-0.028	-0.004	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.018	0.005	34.697	0.002	0.002	0.000	0.000	0.000	0.000
319	A	327	GLY	0	0.026	0.015	38.255	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.030	0.035	41.166	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.016	0.041	43.100	0.001	0.001	0.000	0.000	0.000	0.000
322	A	330	PRO	0	-0.006	-0.012	44.773	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	NME	0	0.013	0.001	47.052	0.002	0.002	0.000	0.000	0.000	0.000
324	A	401	NA+	1	-1.105	-0.088	27.027	0.096	0.096	0.000	0.000	0.000	0.000
325	A	402	ACY	-1	-0.752	-0.855	38.900	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	403	HOH	0	-0.016	-0.010	40.148	0.000	0.000	0.000	0.000	0.000	0.000
327	A	404	HOH	0	0.008	-0.002	33.608	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	405	HOH	0	0.038	0.011	28.686	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	406	HOH	0	-0.005	-0.013	22.693	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	408	HOH	0	0.017	0.014	33.121	0.002	0.002	0.000	0.000	0.000	0.000
331	A	409	HOH	0	-0.010	-0.009	36.098	0.001	0.001	0.000	0.000	0.000	0.000
332	A	410	HOH	0	-0.005	-0.012	33.327	0.001	0.001	0.000	0.000	0.000	0.000
333	A	411	HOH	0	-0.012	-0.007	16.203	0.009	0.009	0.000	0.000	0.000	0.000
334	A	412	HOH	0	-0.022	-0.016	36.777	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	413	HOH	0	-0.024	-0.017	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	414	HOH	0	-0.002	-0.007	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	415	HOH	0	-0.038	-0.047	28.384	0.002	0.002	0.000	0.000	0.000	0.000
338	A	416	HOH	0	0.006	0.003	34.270	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	417	HOH	0	-0.030	-0.033	36.937	0.000	0.000	0.000	0.000	0.000	0.000
340	A	418	HOH	0	0.010	0.005	28.724	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	419	HOH	0	-0.022	-0.021	33.508	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	420	HOH	0	0.041	0.018	18.566	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	421	HOH	0	-0.024	-0.021	25.072	0.003	0.003	0.000	0.000	0.000	0.000
344	A	423	HOH	0	-0.028	-0.030	21.661	0.001	0.001	0.000	0.000	0.000	0.000
345	A	424	HOH	0	-0.011	-0.010	34.444	0.000	0.000	0.000	0.000	0.000	0.000
346	A	425	HOH	0	0.057	0.034	19.606	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	426	HOH	0	-0.047	-0.040	20.608	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	427	HOH	0	0.023	0.006	35.323	0.001	0.001	0.000	0.000	0.000	0.000
349	A	428	HOH	0	0.010	-0.002	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	429	HOH	0	-0.012	-0.012	18.946	0.013	0.013	0.000	0.000	0.000	0.000
351	A	430	HOH	0	-0.047	-0.035	34.953	0.001	0.001	0.000	0.000	0.000	0.000
352	A	431	HOH	0	-0.010	-0.009	20.035	0.003	0.003	0.000	0.000	0.000	0.000
353	A	432	HOH	0	-0.023	-0.017	27.299	0.005	0.005	0.000	0.000	0.000	0.000
354	A	434	HOH	0	-0.033	-0.022	23.091	0.002	0.002	0.000	0.000	0.000	0.000
355	A	435	HOH	0	-0.051	-0.066	33.203	0.001	0.001	0.000	0.000	0.000	0.000
356	A	436	HOH	0	-0.001	0.002	28.286	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	437	HOH	0	-0.046	-0.034	29.928	0.003	0.003	0.000	0.000	0.000	0.000
358	A	439	HOH	0	-0.009	-0.009	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	441	HOH	0	-0.045	-0.024	39.724	0.001	0.001	0.000	0.000	0.000	0.000
360	A	442	HOH	0	0.031	0.024	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	443	HOH	0	-0.019	-0.025	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	444	HOH	0	-0.039	-0.034	32.661	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	445	HOH	0	-0.003	0.002	20.636	0.000	0.000	0.000	0.000	0.000	0.000
364	A	446	HOH	0	-0.001	-0.006	12.268	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	448	HOH	0	0.007	-0.003	21.874	0.007	0.007	0.000	0.000	0.000	0.000
366	A	449	HOH	0	0.000	-0.007	29.922	0.003	0.003	0.000	0.000	0.000	0.000
367	A	450	HOH	0	0.000	-0.009	23.558	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	451	HOH	0	-0.011	-0.010	35.575	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	453	HOH	0	0.032	0.015	30.943	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	454	HOH	0	-0.018	-0.029	22.761	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	456	HOH	0	-0.019	-0.006	27.030	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	457	HOH	0	0.013	0.014	18.203	0.006	0.006	0.000	0.000	0.000	0.000
373	A	458	HOH	0	0.024	-0.001	32.132	0.000	0.000	0.000	0.000	0.000	0.000
374	A	459	HOH	0	-0.064	-0.049	13.568	0.016	0.016	0.000	0.000	0.000	0.000
375	A	460	HOH	0	-0.043	-0.025	16.101	0.013	0.013	0.000	0.000	0.000	0.000
376	A	462	HOH	0	-0.018	-0.009	38.011	0.001	0.001	0.000	0.000	0.000	0.000
377	A	463	HOH	0	-0.027	-0.012	21.522	0.007	0.007	0.000	0.000	0.000	0.000
378	A	464	HOH	0	-0.038	-0.039	22.210	0.004	0.004	0.000	0.000	0.000	0.000
379	A	465	HOH	0	-0.034	-0.028	30.908	0.002	0.002	0.000	0.000	0.000	0.000
380	A	466	HOH	0	-0.021	-0.019	12.229	0.013	0.013	0.000	0.000	0.000	0.000
381	A	467	HOH	0	0.025	0.011	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	468	HOH	0	-0.056	-0.030	24.096	0.001	0.001	0.000	0.000	0.000	0.000
383	A	469	HOH	0	-0.030	-0.008	20.174	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	470	HOH	0	-0.042	-0.044	32.935	0.001	0.001	0.000	0.000	0.000	0.000
385	A	471	HOH	0	0.023	0.009	27.872	0.002	0.002	0.000	0.000	0.000	0.000
386	A	473	HOH	0	-0.036	-0.023	32.367	0.001	0.001	0.000	0.000	0.000	0.000
387	A	474	HOH	0	0.011	0.004	35.855	0.000	0.000	0.000	0.000	0.000	0.000
388	A	475	HOH	0	-0.047	-0.032	25.458	0.000	0.000	0.000	0.000	0.000	0.000
389	A	476	HOH	0	-0.054	-0.036	37.911	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	477	HOH	0	0.014	0.008	28.155	0.004	0.004	0.000	0.000	0.000	0.000
391	A	478	HOH	0	0.002	0.005	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	479	HOH	0	-0.017	-0.011	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	480	HOH	0	-0.038	-0.036	18.657	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	481	HOH	0	0.023	0.005	29.677	0.004	0.004	0.000	0.000	0.000	0.000
395	A	483	HOH	0	0.075	0.050	27.116	0.000	0.000	0.000	0.000	0.000	0.000
396	A	484	HOH	0	0.020	0.013	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	485	HOH	0	0.030	0.022	27.697	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	486	HOH	0	-0.051	-0.043	29.852	0.000	0.000	0.000	0.000	0.000	0.000
399	A	487	HOH	0	0.001	0.001	25.640	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	488	HOH	0	-0.036	-0.025	25.301	0.001	0.001	0.000	0.000	0.000	0.000
401	A	489	HOH	0	0.001	0.008	25.715	0.000	0.000	0.000	0.000	0.000	0.000
402	A	490	HOH	0	0.002	-0.003	19.374	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	491	HOH	0	-0.024	-0.035	27.217	0.001	0.001	0.000	0.000	0.000	0.000
404	A	492	HOH	0	-0.014	-0.024	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	493	HOH	0	-0.022	-0.001	28.559	0.003	0.003	0.000	0.000	0.000	0.000
406	A	494	HOH	0	-0.035	-0.024	31.802	0.001	0.001	0.000	0.000	0.000	0.000
407	A	495	HOH	0	-0.040	-0.027	25.311	0.001	0.001	0.000	0.000	0.000	0.000
408	A	496	HOH	0	-0.012	-0.011	32.371	0.001	0.001	0.000	0.000	0.000	0.000
409	A	497	HOH	0	-0.012	-0.018	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	498	HOH	0	0.021	0.027	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	499	HOH	0	-0.045	-0.030	24.599	0.002	0.002	0.000	0.000	0.000	0.000
412	A	500	HOH	0	-0.056	-0.049	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	501	HOH	0	-0.029	-0.033	37.180	0.001	0.001	0.000	0.000	0.000	0.000
414	A	503	HOH	0	0.001	0.006	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	505	HOH	0	-0.021	-0.019	32.343	0.001	0.001	0.000	0.000	0.000	0.000
416	A	506	HOH	0	0.022	0.013	26.728	0.001	0.001	0.000	0.000	0.000	0.000
417	A	507	HOH	0	-0.028	-0.019	29.178	0.001	0.001	0.000	0.000	0.000	0.000
418	A	509	HOH	0	0.005	-0.028	32.372	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	510	HOH	0	-0.015	-0.002	36.136	0.000	0.000	0.000	0.000	0.000	0.000
420	A	511	HOH	0	0.033	0.022	30.354	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	512	HOH	0	-0.057	-0.046	17.162	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	514	HOH	0	-0.006	0.004	34.162	0.001	0.001	0.000	0.000	0.000	0.000
423	A	515	HOH	0	-0.043	-0.026	31.793	0.002	0.002	0.000	0.000	0.000	0.000
424	A	516	HOH	0	-0.040	-0.051	38.925	0.000	0.000	0.000	0.000	0.000	0.000
425	A	517	HOH	0	-0.020	-0.012	12.676	0.021	0.021	0.000	0.000	0.000	0.000
426	A	518	HOH	0	-0.036	-0.030	32.262	0.000	0.000	0.000	0.000	0.000	0.000
427	A	521	HOH	0	0.006	0.003	25.363	0.003	0.003	0.000	0.000	0.000	0.000
428	A	523	HOH	0	0.038	0.022	32.715	0.000	0.000	0.000	0.000	0.000	0.000
429	A	524	HOH	0	0.029	0.023	37.177	0.000	0.000	0.000	0.000	0.000	0.000
430	A	525	HOH	0	-0.013	-0.011	34.697	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	526	HOH	0	-0.028	-0.026	33.848	0.002	0.002	0.000	0.000	0.000	0.000
432	A	528	HOH	0	-0.055	-0.040	20.935	0.001	0.001	0.000	0.000	0.000	0.000
433	A	529	HOH	0	-0.038	-0.026	28.290	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	532	HOH	0	-0.053	-0.044	13.752	0.003	0.003	0.000	0.000	0.000	0.000
435	A	533	HOH	0	-0.014	-0.009	13.133	-0.026	-0.026	0.000	0.000	0.000	0.000
436	A	534	HOH	0	-0.077	-0.048	16.701	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	535	HOH	0	-0.012	0.000	41.247	0.000	0.000	0.000	0.000	0.000	0.000
438	A	536	HOH	0	-0.024	-0.019	17.153	0.000	0.000	0.000	0.000	0.000	0.000
439	A	537	HOH	0	-0.056	-0.044	10.740	-0.080	-0.080	0.000	0.000	0.000	0.000
440	A	538	HOH	0	0.031	0.017	46.643	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	539	HOH	0	0.034	0.024	38.080	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	541	HOH	0	0.038	0.024	20.816	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	542	HOH	0	-0.086	-0.041	30.577	0.002	0.002	0.000	0.000	0.000	0.000
444	A	544	HOH	0	-0.086	-0.061	31.866	0.001	0.001	0.000	0.000	0.000	0.000
445	A	545	HOH	0	0.037	0.020	35.205	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	547	HOH	0	-0.001	0.005	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	553	HOH	0	-0.034	-0.024	33.025	0.002	0.002	0.000	0.000	0.000	0.000
448	A	554	HOH	0	-0.026	-0.025	15.785	0.010	0.010	0.000	0.000	0.000	0.000
449	A	555	HOH	0	-0.015	-0.030	36.316	0.000	0.000	0.000	0.000	0.000	0.000
450	A	556	HOH	0	-0.030	-0.026	38.494	0.000	0.000	0.000	0.000	0.000	0.000
451	A	557	HOH	0	-0.033	-0.029	35.111	0.000	0.000	0.000	0.000	0.000	0.000
452	A	558	HOH	0	-0.012	-0.012	37.188	0.001	0.001	0.000	0.000	0.000	0.000
453	A	559	HOH	0	0.011	0.006	40.063	0.001	0.001	0.000	0.000	0.000	0.000
454	A	560	HOH	0	-0.058	-0.056	37.631	0.001	0.001	0.000	0.000	0.000	0.000
455	A	561	HOH	0	-0.024	-0.022	45.488	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	HOH	0	-0.065	-0.043	44.454	0.001	0.001	0.000	0.000	0.000	0.000
457	A	563	HOH	0	-0.049	-0.060	32.551	0.002	0.002	0.000	0.000	0.000	0.000
458	A	564	HOH	0	-0.052	-0.045	38.554	0.001	0.001	0.000	0.000	0.000	0.000
459	A	565	HOH	0	-0.040	-0.026	38.202	0.001	0.001	0.000	0.000	0.000	0.000
460	A	566	HOH	0	0.037	0.035	28.707	0.000	0.000	0.000	0.000	0.000	0.000
461	A	567	HOH	0	-0.033	-0.021	35.916	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HOH	0	-0.049	-0.037	39.331	0.001	0.001	0.000	0.000	0.000	0.000
463	A	569	HOH	0	-0.042	-0.031	30.232	0.001	0.001	0.000	0.000	0.000	0.000
464	A	570	HOH	0	-0.012	-0.010	36.961	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	571	HOH	0	-0.024	-0.027	24.602	0.001	0.001	0.000	0.000	0.000	0.000
466	A	572	HOH	0	-0.019	-0.025	39.036	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	573	HOH	0	0.036	0.024	37.154	0.000	0.000	0.000	0.000	0.000	0.000
468	A	575	HOH	0	-0.052	-0.051	33.724	0.000	0.000	0.000	0.000	0.000	0.000
469	A	577	HOH	0	-0.018	0.011	5.680	0.151	0.151	0.000	0.000	0.000	0.000
470	A	578	HOH	0	-0.046	-0.032	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	579	HOH	0	-0.009	-0.065	23.440	0.000	0.000	0.000	0.000	0.000	0.000
472	A	580	HOH	0	0.040	0.016	40.364	0.000	0.000	0.000	0.000	0.000	0.000
473	A	583	HOH	0	0.022	0.016	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	586	HOH	0	-0.037	-0.031	25.043	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	587	HOH	0	-0.034	-0.037	43.428	0.000	0.000	0.000	0.000	0.000	0.000
476	A	588	HOH	0	-0.008	-0.006	28.088	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	590	HOH	0	-0.041	-0.025	15.484	0.015	0.015	0.000	0.000	0.000	0.000
478	A	592	HOH	0	-0.028	-0.026	41.041	0.000	0.000	0.000	0.000	0.000	0.000
479	A	593	HOH	0	-0.007	-0.010	38.923	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	594	HOH	0	-0.056	-0.031	10.862	-0.009	-0.009	0.000	0.000	0.000	0.000
481	A	596	HOH	0	-0.048	-0.048	28.977	0.001	0.001	0.000	0.000	0.000	0.000
482	A	599	HOH	0	-0.046	-0.049	40.631	0.001	0.001	0.000	0.000	0.000	0.000
483	A	600	HOH	0	-0.049	-0.022	29.444	0.003	0.003	0.000	0.000	0.000	0.000
484	A	601	HOH	0	-0.031	-0.018	39.389	0.000	0.000	0.000	0.000	0.000	0.000
485	A	602	HOH	0	0.002	0.003	31.940	0.002	0.002	0.000	0.000	0.000	0.000
486	A	603	HOH	0	-0.047	-0.030	12.007	0.016	0.016	0.000	0.000	0.000	0.000
487	A	604	HOH	0	-0.025	-0.016	39.042	0.001	0.001	0.000	0.000	0.000	0.000
488	A	605	HOH	0	-0.004	0.006	9.424	-0.035	-0.035	0.000	0.000	0.000	0.000
489	A	606	HOH	0	-0.044	-0.035	10.137	0.024	0.024	0.000	0.000	0.000	0.000
490	A	607	HOH	0	0.052	0.046	40.081	0.000	0.000	0.000	0.000	0.000	0.000
491	A	619	HOH	0	0.051	0.028	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	620	HOH	0	-0.008	-0.011	23.789	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	621	HOH	0	0.031	0.020	44.300	0.000	0.000	0.000	0.000	0.000	0.000
494	A	622	HOH	0	-0.047	-0.034	19.234	-0.013	-0.013	0.000	0.000	0.000	0.000
495	A	623	HOH	0	-0.066	-0.064	15.112	0.009	0.009	0.000	0.000	0.000	0.000
496	A	624	HOH	0	0.011	0.014	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	626	HOH	0	-0.030	-0.024	18.828	0.002	0.002	0.000	0.000	0.000	0.000
498	A	627	HOH	0	-0.040	-0.034	26.391	0.002	0.002	0.000	0.000	0.000	0.000
499	A	629	HOH	0	0.008	0.018	21.956	0.005	0.005	0.000	0.000	0.000	0.000
500	A	634	HOH	0	-0.010	-0.015	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	635	HOH	0	-0.047	-0.033	44.089	0.000	0.000	0.000	0.000	0.000	0.000
502	A	636	HOH	0	0.034	0.023	21.144	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	637	HOH	0	-0.015	-0.011	44.974	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	638	HOH	0	0.020	0.018	5.452	-0.128	-0.128	0.000	0.000	0.000	0.000
505	A	639	HOH	0	-0.037	-0.022	24.048	0.006	0.006	0.000	0.000	0.000	0.000
506	A	641	HOH	0	0.046	0.029	33.855	0.000	0.000	0.000	0.000	0.000	0.000
507	A	643	HOH	0	0.164	0.010	28.855	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	644	HOH	0	-0.072	-0.051	24.586	0.000	0.000	0.000	0.000	0.000	0.000
509	A	645	HOH	0	-0.016	-0.017	39.880	0.000	0.000	0.000	0.000	0.000	0.000
510	A	646	HOH	0	-0.027	-0.017	28.485	0.000	0.000	0.000	0.000	0.000	0.000
511	A	651	HOH	0	-0.029	-0.029	27.932	0.000	0.000	0.000	0.000	0.000	0.000
512	A	652	HOH	0	-0.036	-0.023	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	653	HOH	0	0.000	0.014	35.797	0.000	0.000	0.000	0.000	0.000	0.000
514	A	659	HOH	0	-0.024	-0.018	40.103	0.000	0.000	0.000	0.000	0.000	0.000
515	A	660	HOH	0	-0.066	-0.065	39.651	0.000	0.000	0.000	0.000	0.000	0.000
516	A	662	HOH	0	-0.037	-0.030	21.490	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	663	HOH	0	-0.024	-0.026	34.766	0.001	0.001	0.000	0.000	0.000	0.000
518	A	665	HOH	0	-0.045	-0.036	37.871	0.001	0.001	0.000	0.000	0.000	0.000
519	A	667	HOH	0	-0.004	0.003	16.687	0.010	0.010	0.000	0.000	0.000	0.000
520	A	670	HOH	0	0.032	0.019	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	672	HOH	0	-0.038	-0.023	24.988	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	674	HOH	0	-0.034	-0.035	36.304	0.000	0.000	0.000	0.000	0.000	0.000
523	A	676	HOH	0	-0.040	-0.034	14.766	0.001	0.001	0.000	0.000	0.000	0.000
524	A	678	HOH	0	-0.067	-0.051	14.572	-0.006	-0.006	0.000	0.000	0.000	0.000
525	A	680	HOH	0	-0.022	-0.027	34.443	0.000	0.000	0.000	0.000	0.000	0.000
526	A	682	HOH	0	-0.014	0.002	39.049	0.000	0.000	0.000	0.000	0.000	0.000
527	A	684	HOH	0	-0.014	-0.012	46.407	0.000	0.000	0.000	0.000	0.000	0.000
528	A	685	HOH	0	-0.017	-0.009	14.910	-0.034	-0.034	0.000	0.000	0.000	0.000
529	A	686	HOH	0	-0.030	-0.029	9.020	0.017	0.017	0.000	0.000	0.000	0.000
530	A	687	HOH	0	0.073	0.060	30.879	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	688	HOH	0	0.053	0.019	28.347	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	690	HOH	0	-0.038	-0.018	9.577	0.064	0.064	0.000	0.000	0.000	0.000
533	A	692	HOH	0	-0.049	-0.055	12.310	-0.043	-0.043	0.000	0.000	0.000	0.000
534	A	693	HOH	0	-0.055	-0.041	19.527	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	694	HOH	0	-0.043	-0.032	29.553	0.000	0.000	0.000	0.000	0.000	0.000
536	A	695	HOH	0	-0.051	-0.064	30.717	0.000	0.000	0.000	0.000	0.000	0.000
537	A	696	HOH	0	-0.033	-0.026	38.956	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	697	HOH	0	0.012	0.012	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	698	HOH	0	-0.001	-0.013	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	700	HOH	0	-0.007	-0.008	42.404	0.001	0.001	0.000	0.000	0.000	0.000
541	A	708	HOH	0	-0.040	-0.022	39.557	0.001	0.001	0.000	0.000	0.000	0.000
542	A	710	HOH	0	0.047	-0.020	25.342	0.004	0.004	0.000	0.000	0.000	0.000
543	A	711	HOH	0	0.023	0.013	24.281	0.001	0.001	0.000	0.000	0.000	0.000
544	A	712	HOH	0	0.113	0.010	26.966	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	714	HOH	0	0.022	0.012	37.061	0.000	0.000	0.000	0.000	0.000	0.000
546	A	718	HOH	0	0.003	0.015	34.073	0.000	0.000	0.000	0.000	0.000	0.000
547	A	720	HOH	0	0.027	0.018	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	723	HOH	0	-0.003	-0.020	44.123	0.000	0.000	0.000	0.000	0.000	0.000
549	A	725	HOH	0	0.024	0.019	40.059	0.000	0.000	0.000	0.000	0.000	0.000
550	A	731	HOH	0	-0.040	-0.024	43.161	0.001	0.001	0.000	0.000	0.000	0.000
551	A	732	HOH	0	-0.020	-0.023	38.748	0.000	0.000	0.000	0.000	0.000	0.000
552	A	735	HOH	0	-0.017	-0.018	35.809	0.001	0.001	0.000	0.000	0.000	0.000
553	A	738	HOH	0	-0.093	-0.064	41.489	0.000	0.000	0.000	0.000	0.000	0.000
554	A	739	HOH	0	-0.082	-0.061	35.592	0.001	0.001	0.000	0.000	0.000	0.000
555	A	740	HOH	0	-0.003	-0.011	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	742	HOH	0	-0.047	-0.020	34.189	0.001	0.001	0.000	0.000	0.000	0.000
557	A	743	HOH	0	0.016	0.003	15.572	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	744	HOH	0	-0.048	-0.032	33.665	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:9:ACE)