FMO DATABASE

FMODB ID: PK233

Calculation Name: 1O4Y-A-Xray28

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1O4Y

Chain ID: A

ChEMBL ID:

UniProt ID: G0L322

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CA+=2,NA+=1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4782708.643156
FMO2-HF: Nuclear repulsion	4658275.72376
FMO2-HF: Total energy	-124432.919396
FMO2-MP2: Total energy	-124785.493818

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:19:ACE)

Summations of interaction energy for fragment #1(A:19: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.
1.872	1.868	1.156	0.212	-1.364	-0.008

Interaction energy analysis for fragmet #1(A:19:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.005

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	21	GLN	0	0.057	0.046	3.833	1.193	2.004	-0.011	-0.309	-0.491	-0.001
4	A	22	ASP	-1	-0.456	-0.772	7.222	-0.648	-0.648	0.000	0.000	0.000	0.000
5	A	23	TRP	0	0.014	0.038	10.066	0.017	0.017	0.000	0.000	0.000	0.000
6	A	24	ASN	0	-0.049	-0.035	6.509	-0.563	-0.563	0.000	0.000	0.000	0.000
7	A	25	GLY	0	0.071	0.031	10.259	0.017	0.017	0.000	0.000	0.000	0.000
8	A	26	ILE	0	-0.009	0.011	13.366	0.086	0.086	0.000	0.000	0.000	0.000
9	A	27	PRO	0	0.046	0.022	15.653	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	28	VAL	0	0.029	0.031	16.804	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	29	PRO	0	-0.025	-0.003	19.263	0.009	0.009	0.000	0.000	0.000	0.000
12	A	30	ALA	0	0.047	0.050	22.810	0.011	0.011	0.000	0.000	0.000	0.000
13	A	31	ASN	0	0.049	0.006	23.239	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	32	PRO	0	0.013	0.026	21.738	0.007	0.007	0.000	0.000	0.000	0.000
15	A	33	GLY	0	0.035	0.010	23.932	0.010	0.010	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.025	-0.041	26.155	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	35	GLY	0	0.016	0.007	26.369	0.004	0.004	0.000	0.000	0.000	0.000
18	A	36	MET	0	-0.068	-0.002	23.456	0.006	0.006	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.008	-0.006	17.753	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	38	TRP	0	0.008	0.002	17.334	0.013	0.013	0.000	0.000	0.000	0.000
21	A	39	GLN	0	0.009	0.001	14.177	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.020	-0.008	9.722	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	41	GLN	0	0.029	0.020	13.558	0.033	0.033	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.871	-0.951	10.643	0.073	0.073	0.000	0.000	0.000	0.000
25	A	43	ASN	0	-0.040	-0.025	12.634	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	44	VAL	0	0.020	0.022	15.546	0.002	0.002	0.000	0.000	0.000	0.000
27	A	45	SER	0	-0.001	0.001	12.299	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	46	ASP	-1	-0.650	-0.788	11.837	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	47	SER	0	0.255	0.151	9.376	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	48	PHE	0	1.166	0.992	11.642	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	49	ASN	0	0.737	0.553	8.668	0.083	0.083	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.568	0.658	11.109	0.038	0.038	0.000	0.000	0.000	0.000
33	A	51	THR	0	-0.056	-0.018	13.814	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	52	SER	0	-0.074	-0.037	17.582	0.025	0.025	0.000	0.000	0.000	0.000
35	A	53	SER	0	0.039	-0.002	20.082	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	54	GLU	-1	-0.539	-0.670	23.824	0.012	0.012	0.000	0.000	0.000	0.000
37	A	55	GLY	0	-0.024	0.006	26.768	0.000	0.000	0.000	0.000	0.000	0.000
38	A	56	ASN	0	-0.037	-0.005	22.510	0.015	0.015	0.000	0.000	0.000	0.000
39	A	57	ARG	1	0.875	0.889	20.565	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	58	PRO	0	0.054	0.042	15.857	0.012	0.012	0.000	0.000	0.000	0.000
41	A	59	THR	0	0.065	0.015	15.614	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	60	ALA	0	-0.008	-0.007	12.470	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	PHE	0	0.017	0.038	14.077	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	62	THR	0	0.014	-0.019	17.174	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.048	-0.016	15.865	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	64	LYS	1	0.835	0.930	11.289	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	65	TRP	0	0.023	0.010	16.185	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	66	LYS	1	0.951	0.984	21.028	0.007	0.007	0.000	0.000	0.000	0.000
49	A	67	PRO	0	-0.010	0.003	24.567	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	68	SER	0	0.005	-0.008	26.204	0.001	0.001	0.000	0.000	0.000	0.000
51	A	69	TYR	0	0.022	0.005	28.527	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	70	ILE	0	0.003	-0.001	29.065	0.004	0.004	0.000	0.000	0.000	0.000
53	A	71	ASN	0	-0.043	-0.022	31.215	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	GLY	0	0.044	0.016	34.528	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	73	TRP	0	0.063	0.051	36.052	0.000	0.000	0.000	0.000	0.000	0.000
56	A	74	THR	0	-0.002	-0.006	36.141	0.000	0.000	0.000	0.000	0.000	0.000
57	A	75	GLY	0	0.055	0.031	37.117	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.008	0.010	37.215	0.002	0.002	0.000	0.000	0.000	0.000
59	A	77	GLY	0	0.009	0.015	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	SER	0	-0.020	-0.015	42.083	0.002	0.002	0.000	0.000	0.000	0.000
61	A	79	THR	0	-0.024	-0.004	35.873	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	80	ILE	0	0.015	0.032	37.348	0.003	0.003	0.000	0.000	0.000	0.000
63	A	81	PHE	0	-0.013	-0.003	32.740	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	82	ASN	0	-0.015	-0.007	32.362	0.007	0.007	0.000	0.000	0.000	0.000
65	A	83	ALA	0	0.034	0.036	28.709	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.001	-0.008	27.882	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	85	GLN	0	0.045	0.026	28.183	0.000	0.000	0.000	0.000	0.000	0.000
68	A	86	ALA	0	-0.001	0.020	24.099	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	87	TRP	0	-0.035	-0.008	22.482	0.006	0.006	0.000	0.000	0.000	0.000
70	A	88	THR	0	0.010	0.000	17.056	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	89	ASN	0	0.062	0.017	18.403	0.002	0.002	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.179	0.118	15.135	0.002	0.002	0.000	0.000	0.000	0.000
73	A	91	SER	0	0.484	0.485	13.589	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	92	GLN	0	0.210	0.051	14.874	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	93	LEU	0	0.038	0.080	17.452	0.024	0.024	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.006	0.009	19.672	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	95	ILE	0	-0.029	-0.009	23.315	0.011	0.011	0.000	0.000	0.000	0.000
78	A	96	GLN	0	0.040	0.013	26.078	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	97	ALA	0	0.007	-0.006	29.064	0.004	0.004	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.027	-0.009	32.888	0.002	0.002	0.000	0.000	0.000	0.000
81	A	99	PRO	0	0.004	0.003	35.446	0.001	0.001	0.000	0.000	0.000	0.000
82	A	100	ALA	0	0.051	0.043	39.292	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	GLY	0	0.016	0.014	40.980	0.002	0.002	0.000	0.000	0.000	0.000
84	A	102	ASN	0	-0.025	-0.028	44.618	0.000	0.000	0.000	0.000	0.000	0.000
85	A	103	GLY	0	0.019	0.015	45.813	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	LYS	1	0.909	0.972	41.807	0.014	0.014	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.000	-0.006	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	TYR	0	0.009	0.025	34.766	0.002	0.002	0.000	0.000	0.000	0.000
89	A	107	ASN	0	-0.006	-0.029	32.802	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.068	0.035	28.555	0.004	0.004	0.000	0.000	0.000	0.000
91	A	109	ILE	0	-0.048	-0.032	27.669	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	110	ILE	0	-0.020	-0.006	20.852	0.005	0.005	0.000	0.000	0.000	0.000
93	A	111	THR	0	-0.016	-0.009	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.026	-0.015	21.504	0.003	0.003	0.000	0.000	0.000	0.000
95	A	113	LYS	1	0.829	0.908	21.475	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	114	ASN	0	-0.006	-0.001	19.780	0.009	0.009	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.902	0.951	22.446	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	116	ILE	0	-0.046	-0.018	21.103	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	GLN	0	0.038	0.005	23.816	0.005	0.005	0.000	0.000	0.000	0.000
100	A	118	TYR	0	-0.053	-0.005	25.145	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	119	PRO	0	0.028	0.031	25.124	0.006	0.006	0.000	0.000	0.000	0.000
102	A	120	VAL	0	0.004	-0.017	20.855	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.049	-0.030	19.235	0.004	0.004	0.000	0.000	0.000	0.000
104	A	122	MET	0	0.006	0.004	19.850	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.733	-0.877	18.693	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	124	ILE	0	0.021	0.023	18.488	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.872	0.939	17.105	0.299	0.299	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.018	-0.001	19.915	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	127	LYS	1	0.861	0.923	22.663	0.102	0.102	0.000	0.000	0.000	0.000
110	A	128	ILE	0	-0.022	0.013	25.627	0.005	0.005	0.000	0.000	0.000	0.000
111	A	129	MET	0	0.015	0.034	28.781	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.833	-0.904	31.080	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	131	GLN	0	0.023	0.000	34.141	0.008	0.008	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.038	-0.023	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	133	LEU	0	0.002	0.005	34.403	0.001	0.001	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.062	0.049	34.490	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	135	ASN	0	-0.033	-0.049	29.054	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	136	ALA	0	0.062	0.036	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	137	PHE	0	-0.005	-0.010	21.687	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	138	TRP	0	0.006	-0.018	26.560	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	THR	0	0.009	-0.008	26.153	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.006	0.008	28.652	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.005	-0.001	30.576	0.001	0.001	0.000	0.000	0.000	0.000
124	A	142	ASP	-1	-0.732	-0.841	31.531	0.002	0.002	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.801	-0.867	33.836	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	144	GLU	-1	-0.831	-0.917	35.756	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	145	THR	0	-0.030	-0.026	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	146	GLN	0	0.057	0.023	34.268	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	147	GLU	-1	-0.769	-0.841	32.731	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	148	ILE	0	-0.004	0.003	29.153	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	149	ASH	0	-0.051	-0.082	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	150	ILE	0	-0.021	-0.004	24.867	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	151	MET	0	-0.045	-0.028	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.714	-0.854	29.458	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	153	GLY	0	-0.014	-0.006	31.758	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	TYR	0	-0.051	-0.046	33.031	0.002	0.002	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.061	0.030	34.109	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.004	-0.008	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	157	ASP	-1	-0.746	-0.878	38.139	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.757	0.863	41.236	0.036	0.036	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.027	0.029	41.647	0.002	0.002	0.000	0.000	0.000	0.000
142	A	160	GLY	0	0.011	0.012	42.679	0.001	0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.089	-0.031	41.662	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	162	TRP	0	-0.013	0.039	41.141	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	163	PHE	0	0.058	0.020	39.578	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	164	ALA	0	0.011	0.034	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	GLN	0	0.018	0.006	36.115	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	166	ARG	1	0.841	0.922	36.383	0.049	0.049	0.000	0.000	0.000	0.000
149	A	167	MET	0	0.014	0.041	30.433	0.001	0.001	0.000	0.000	0.000	0.000
150	A	168	HIS	1	0.794	0.914	33.864	0.048	0.048	0.000	0.000	0.000	0.000
151	A	169	LEU	0	-0.010	-0.009	30.565	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	170	SER	0	-0.005	-0.008	33.126	0.004	0.004	0.000	0.000	0.000	0.000
153	A	171	HIS	0	0.004	0.011	33.263	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	172	HIS	1	0.841	0.887	35.211	0.033	0.033	0.000	0.000	0.000	0.000
155	A	173	THR	0	-0.035	-0.014	37.087	0.000	0.000	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.025	-0.004	37.135	0.000	0.000	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.003	0.024	41.801	0.001	0.001	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.924	0.956	38.792	0.015	0.015	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.038	-0.005	44.223	0.001	0.001	0.000	0.000	0.000	0.000
160	A	178	PRO	0	0.038	0.007	47.635	0.001	0.001	0.000	0.000	0.000	0.000
161	A	179	PHE	0	0.006	-0.003	42.087	0.000	0.000	0.000	0.000	0.000	0.000
162	A	180	THR	0	0.003	-0.009	45.807	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.772	-0.861	41.614	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	182	TYR	0	-0.011	-0.011	40.741	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	GLN	0	0.101	0.054	39.140	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	184	PRO	0	-0.012	0.016	38.413	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	MET	0	0.007	-0.001	41.096	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	186	GLY	0	0.037	0.038	42.930	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.787	-0.895	41.946	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.028	-0.013	38.829	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	THR	0	-0.043	-0.002	37.284	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	190	TRP	0	0.024	0.016	36.901	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	191	TYR	0	0.030	0.017	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	TYR	0	0.004	-0.006	35.560	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	193	ASN	0	-0.027	-0.018	31.755	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	194	GLY	0	0.031	0.006	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	GLY	0	0.013	0.023	38.198	0.002	0.002	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.015	0.005	32.988	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	PRO	0	-0.013	0.005	35.029	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	TRP	0	0.065	0.029	29.249	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	199	ARG	1	0.841	0.918	29.972	0.054	0.054	0.000	0.000	0.000	0.000
182	A	200	SER	0	-0.033	-0.009	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	ALA	0	0.022	0.015	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	TYR	0	-0.048	-0.044	21.119	0.004	0.004	0.000	0.000	0.000	0.000
185	A	203	HIS	1	0.822	0.892	24.187	0.123	0.123	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.873	0.957	18.773	0.212	0.212	0.000	0.000	0.000	0.000
187	A	205	TYR	0	0.020	-0.002	22.387	0.014	0.014	0.000	0.000	0.000	0.000
188	A	206	GLY	0	0.035	0.014	23.055	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	207	CYS	0	-0.027	-0.018	23.757	0.012	0.012	0.000	0.000	0.000	0.000
190	A	208	TYR	0	-0.058	-0.025	24.276	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	209	TRP	0	0.004	0.009	25.865	0.003	0.003	0.000	0.000	0.000	0.000
192	A	210	LYS	1	0.912	0.933	27.217	0.055	0.055	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.788	-0.889	28.950	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	212	PRO	0	0.024	0.023	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	213	PHE	0	-0.028	-0.018	34.339	0.000	0.000	0.000	0.000	0.000	0.000
196	A	214	THR	0	-0.015	-0.014	32.468	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	LEU	0	0.012	0.018	30.379	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	GLH	0	-0.057	-0.055	28.768	0.003	0.003	0.000	0.000	0.000	0.000
199	A	217	TYR	0	0.013	0.011	28.258	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	218	TYR	0	-0.056	-0.092	24.924	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	ILE	0	0.043	0.027	25.856	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.740	-0.833	23.709	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	221	GLY	0	-0.015	-0.012	23.446	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	222	VAL	0	-0.016	0.011	24.041	0.005	0.005	0.000	0.000	0.000	0.000
205	A	223	LYS	1	0.896	0.949	27.829	0.078	0.078	0.000	0.000	0.000	0.000
206	A	224	VAL	0	-0.004	0.012	29.718	0.004	0.004	0.000	0.000	0.000	0.000
207	A	225	ARG	1	0.859	0.918	32.091	0.055	0.055	0.000	0.000	0.000	0.000
208	A	226	THR	0	0.008	0.021	32.435	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	227	VAL	0	-0.010	0.013	34.358	0.002	0.002	0.000	0.000	0.000	0.000
210	A	228	THR	0	0.049	0.024	35.683	0.001	0.001	0.000	0.000	0.000	0.000
211	A	229	ARG	1	1.036	1.009	38.294	0.024	0.024	0.000	0.000	0.000	0.000
212	A	230	ALA	0	-0.003	0.006	40.443	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.821	-0.888	40.235	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	232	ILE	0	-0.035	0.009	35.972	0.000	0.000	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.711	-0.856	39.546	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	234	PRO	0	-0.013	0.013	42.317	0.002	0.002	0.000	0.000	0.000	0.000
217	A	235	ASN	0	0.037	0.024	45.726	0.002	0.002	0.000	0.000	0.000	0.000
218	A	236	ASN	0	0.013	0.001	44.920	0.001	0.001	0.000	0.000	0.000	0.000
219	A	237	HIS	0	-0.018	-0.005	43.079	0.002	0.002	0.000	0.000	0.000	0.000
220	A	238	LEU	0	-0.047	-0.006	38.237	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	GLY	0	-0.015	-0.003	42.266	0.001	0.001	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.001	0.004	43.471	0.001	0.001	0.000	0.000	0.000	0.000
223	A	241	THR	0	-0.005	0.014	38.394	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLY	0	0.028	0.029	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	LEU	0	-0.028	-0.020	33.053	0.002	0.002	0.000	0.000	0.000	0.000
226	A	244	ASN	0	0.012	-0.026	32.778	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	245	GLN	0	0.029	0.050	32.186	0.004	0.004	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.031	0.013	27.856	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	247	THR	0	-0.045	-0.040	27.177	0.003	0.003	0.000	0.000	0.000	0.000
230	A	248	ASN	0	0.011	0.011	26.036	0.005	0.005	0.000	0.000	0.000	0.000
231	A	249	ILE	0	0.008	0.000	20.818	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	250	ILE	0	0.003	0.001	24.749	0.006	0.006	0.000	0.000	0.000	0.000
233	A	251	ILE	0	-0.008	0.004	21.168	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	252	ASH	0	-0.052	-0.066	25.612	0.003	0.003	0.000	0.000	0.000	0.000
235	A	253	CYS	0	-0.036	0.012	28.672	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.732	-0.837	31.470	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	255	ASN	0	0.031	-0.011	35.204	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	256	GLN	0	0.046	0.038	36.387	0.003	0.003	0.000	0.000	0.000	0.000
239	A	257	THR	0	-0.014	-0.025	40.572	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	ASP	-1	-0.850	-0.902	43.883	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	259	TRP	0	-0.073	-0.037	39.779	0.001	0.001	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.831	0.933	40.622	0.036	0.036	0.000	0.000	0.000	0.000
243	A	261	PRO	0	0.012	0.006	43.512	0.002	0.002	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.080	0.043	43.119	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	ALA	0	0.046	0.033	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	THR	0	-0.011	-0.006	41.584	0.002	0.002	0.000	0.000	0.000	0.000
247	A	265	GLN	0	0.043	0.003	41.395	0.000	0.000	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.856	-0.915	40.831	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.667	-0.797	38.876	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.027	-0.012	36.741	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.004	0.015	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.692	-0.787	35.602	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.755	-0.895	31.156	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	272	SER	0	-0.110	-0.011	30.590	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	273	LYS	1	0.864	0.940	31.591	0.042	0.042	0.000	0.000	0.000	0.000
256	A	274	ASN	0	-0.038	-0.023	31.433	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	275	ILE	0	0.047	0.024	25.317	0.003	0.003	0.000	0.000	0.000	0.000
258	A	276	PHE	0	-0.052	-0.013	25.906	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	277	TRP	0	0.055	0.025	21.279	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.216	0.193	18.806	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	279	ASP	-1	-0.521	-0.792	15.426	-0.340	-0.340	0.000	0.000	0.000	0.000
262	A	280	TRP	0	0.279	0.093	13.639	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	281	ILE	0	0.045	0.116	15.023	0.024	0.024	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.774	0.893	13.815	0.292	0.292	0.000	0.000	0.000	0.000
265	A	283	VAL	0	0.018	0.006	15.147	0.018	0.018	0.000	0.000	0.000	0.000
266	A	284	TYR	0	-0.009	-0.012	12.606	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	285	LYS	1	0.865	0.926	17.497	0.036	0.036	0.000	0.000	0.000	0.000
268	A	286	PRO	0	0.020	0.032	19.262	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	287	VAL	0	0.014	0.017	18.390	0.012	0.012	0.000	0.000	0.000	0.000
270	A	288	ALA	0	0.038	0.010	21.558	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.024	-0.008	21.009	0.002	0.002	0.000	0.000	0.000	0.000
272	A	290	NME	0	0.000	0.010	20.592	0.007	0.007	0.000	0.000	0.000	0.000
273	A	600	NA+	1	0.789	0.913	46.680	0.039	0.039	0.000	0.000	0.000	0.000
274	A	700	CA+	2	-3.425	-2.034	13.515	0.720	0.720	0.000	0.000	0.000	0.000
275	A	500	SO4	-2	-1.623	-1.701	28.058	-0.162	-0.162	0.000	0.000	0.000	0.000
276	A	501	SO4	-2	-1.714	-1.829	13.223	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	502	SO4	-2	-1.752	-1.856	33.436	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	701	HOH	0	-0.023	-0.028	36.153	0.000	0.000	0.000	0.000	0.000	0.000
279	A	702	HOH	0	-0.038	-0.028	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	703	HOH	0	-0.008	-0.014	35.994	0.000	0.000	0.000	0.000	0.000	0.000
281	A	704	HOH	0	0.018	0.008	27.058	0.001	0.001	0.000	0.000	0.000	0.000
282	A	705	HOH	0	0.009	-0.008	34.298	0.000	0.000	0.000	0.000	0.000	0.000
283	A	706	HOH	0	0.019	0.013	43.903	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	707	HOH	0	-0.026	-0.011	39.426	0.001	0.001	0.000	0.000	0.000	0.000
285	A	708	HOH	0	-0.060	-0.032	11.403	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	709	HOH	0	-0.011	-0.006	28.306	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	710	HOH	0	-0.030	-0.017	27.155	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	711	HOH	0	-0.022	-0.020	43.093	0.000	0.000	0.000	0.000	0.000	0.000
289	A	712	HOH	0	-0.044	-0.024	48.296	0.001	0.001	0.000	0.000	0.000	0.000
290	A	713	HOH	0	-0.040	-0.036	41.868	0.000	0.000	0.000	0.000	0.000	0.000
291	A	714	HOH	0	-0.018	-0.024	38.254	0.000	0.000	0.000	0.000	0.000	0.000
292	A	715	HOH	0	-0.020	-0.010	28.844	0.003	0.003	0.000	0.000	0.000	0.000
293	A	716	HOH	0	-0.008	-0.013	40.401	0.000	0.000	0.000	0.000	0.000	0.000
294	A	717	HOH	0	-0.038	-0.024	32.304	0.000	0.000	0.000	0.000	0.000	0.000
295	A	718	HOH	0	0.018	0.003	42.424	0.000	0.000	0.000	0.000	0.000	0.000
296	A	719	HOH	0	-0.024	-0.011	22.514	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	720	HOH	0	0.008	0.014	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	721	HOH	0	-0.013	-0.007	29.920	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	723	HOH	0	-0.021	-0.017	44.827	0.000	0.000	0.000	0.000	0.000	0.000
300	A	724	HOH	0	-0.020	-0.014	38.252	0.000	0.000	0.000	0.000	0.000	0.000
301	A	725	HOH	0	-0.021	-0.013	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	726	HOH	0	-0.002	-0.020	13.210	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	727	HOH	0	-0.007	-0.009	44.212	0.001	0.001	0.000	0.000	0.000	0.000
304	A	728	HOH	0	-0.030	-0.016	17.052	0.018	0.018	0.000	0.000	0.000	0.000
305	A	729	HOH	0	0.006	-0.003	25.846	0.000	0.000	0.000	0.000	0.000	0.000
306	A	730	HOH	0	-0.009	0.000	17.348	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	731	HOH	0	0.004	0.003	41.914	0.001	0.001	0.000	0.000	0.000	0.000
308	A	733	HOH	0	-0.009	-0.018	38.845	0.000	0.000	0.000	0.000	0.000	0.000
309	A	734	HOH	0	0.023	0.013	47.216	0.000	0.000	0.000	0.000	0.000	0.000
310	A	735	HOH	0	-0.027	-0.020	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	736	HOH	0	0.028	0.018	10.127	0.005	0.005	0.000	0.000	0.000	0.000
312	A	737	HOH	0	0.015	0.020	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	738	HOH	0	-0.014	-0.010	12.238	0.018	0.018	0.000	0.000	0.000	0.000
314	A	739	HOH	0	-0.014	-0.008	39.794	0.000	0.000	0.000	0.000	0.000	0.000
315	A	740	HOH	0	-0.050	-0.033	19.885	0.001	0.001	0.000	0.000	0.000	0.000
316	A	741	HOH	0	-0.019	-0.020	38.428	0.001	0.001	0.000	0.000	0.000	0.000
317	A	742	HOH	0	0.022	0.010	21.626	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	743	HOH	0	-0.004	-0.012	43.614	0.000	0.000	0.000	0.000	0.000	0.000
319	A	744	HOH	0	-0.031	-0.029	43.228	0.000	0.000	0.000	0.000	0.000	0.000
320	A	745	HOH	0	-0.016	-0.014	37.428	0.001	0.001	0.000	0.000	0.000	0.000
321	A	746	HOH	0	-0.010	-0.023	33.769	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	749	HOH	0	-0.022	-0.027	18.786	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	750	HOH	0	-0.042	-0.034	22.532	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	751	HOH	0	0.017	0.014	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	752	HOH	0	0.004	0.001	45.008	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	753	HOH	0	-0.003	-0.007	41.121	0.001	0.001	0.000	0.000	0.000	0.000
327	A	754	HOH	0	-0.020	-0.015	31.258	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	755	HOH	0	-0.027	-0.015	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	756	HOH	0	-0.037	-0.023	45.522	0.000	0.000	0.000	0.000	0.000	0.000
330	A	757	HOH	0	0.007	0.000	32.299	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	758	HOH	0	-0.006	-0.001	32.476	0.000	0.000	0.000	0.000	0.000	0.000
332	A	760	HOH	0	-0.041	-0.021	15.906	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	761	HOH	0	-0.027	-0.014	47.891	0.000	0.000	0.000	0.000	0.000	0.000
334	A	762	HOH	0	-0.003	0.002	44.034	0.000	0.000	0.000	0.000	0.000	0.000
335	A	763	HOH	0	-0.009	-0.013	42.532	0.000	0.000	0.000	0.000	0.000	0.000
336	A	766	HOH	0	-0.021	-0.012	43.484	0.000	0.000	0.000	0.000	0.000	0.000
337	A	767	HOH	0	-0.020	-0.024	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	768	HOH	0	0.016	-0.005	34.830	0.000	0.000	0.000	0.000	0.000	0.000
339	A	770	HOH	0	-0.005	0.001	40.180	0.001	0.001	0.000	0.000	0.000	0.000
340	A	771	HOH	0	0.010	0.001	26.805	0.002	0.002	0.000	0.000	0.000	0.000
341	A	772	HOH	0	-0.007	-0.017	20.154	0.001	0.001	0.000	0.000	0.000	0.000
342	A	773	HOH	0	-0.013	-0.015	8.780	0.023	0.023	0.000	0.000	0.000	0.000
343	A	774	HOH	0	0.011	0.008	31.444	0.001	0.001	0.000	0.000	0.000	0.000
344	A	775	HOH	0	0.006	0.001	47.097	0.001	0.001	0.000	0.000	0.000	0.000
345	A	777	HOH	0	-0.031	-0.024	40.536	0.000	0.000	0.000	0.000	0.000	0.000
346	A	779	HOH	0	-0.009	-0.013	34.903	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	780	HOH	0	0.018	0.011	18.917	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	781	HOH	0	-0.018	-0.011	45.719	0.000	0.000	0.000	0.000	0.000	0.000
349	A	783	HOH	0	0.013	0.004	21.530	0.005	0.005	0.000	0.000	0.000	0.000
350	A	785	HOH	0	-0.046	-0.034	41.419	0.001	0.001	0.000	0.000	0.000	0.000
351	A	786	HOH	0	-0.005	-0.004	44.767	0.000	0.000	0.000	0.000	0.000	0.000
352	A	787	HOH	0	-0.003	-0.013	22.889	0.003	0.003	0.000	0.000	0.000	0.000
353	A	788	HOH	0	-0.025	-0.030	37.851	0.001	0.001	0.000	0.000	0.000	0.000
354	A	790	HOH	0	-0.051	-0.041	42.502	0.001	0.001	0.000	0.000	0.000	0.000
355	A	794	HOH	0	-0.050	-0.031	12.660	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	796	HOH	0	-0.020	-0.019	37.671	0.001	0.001	0.000	0.000	0.000	0.000
357	A	797	HOH	0	0.035	0.017	13.435	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	798	HOH	0	0.022	0.018	19.509	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	802	HOH	0	-0.004	0.005	48.807	0.000	0.000	0.000	0.000	0.000	0.000
360	A	804	HOH	0	-0.001	0.005	43.463	0.000	0.000	0.000	0.000	0.000	0.000
361	A	805	HOH	0	-0.008	-0.015	20.312	0.002	0.002	0.000	0.000	0.000	0.000
362	A	806	HOH	0	-0.015	-0.019	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	808	HOH	0	-0.020	-0.015	21.638	0.002	0.002	0.000	0.000	0.000	0.000
364	A	812	HOH	0	0.009	-0.006	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	813	HOH	0	-0.016	-0.010	20.857	0.000	0.000	0.000	0.000	0.000	0.000
366	A	815	HOH	0	0.013	0.010	24.415	0.002	0.002	0.000	0.000	0.000	0.000
367	A	816	HOH	0	-0.033	-0.029	37.263	0.000	0.000	0.000	0.000	0.000	0.000
368	A	817	HOH	0	-0.066	-0.036	33.587	0.001	0.001	0.000	0.000	0.000	0.000
369	A	820	HOH	0	-0.084	-0.070	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	821	HOH	0	-0.045	-0.036	25.235	0.001	0.001	0.000	0.000	0.000	0.000
371	A	822	HOH	0	-0.013	-0.009	34.677	0.000	0.000	0.000	0.000	0.000	0.000
372	A	823	HOH	0	-0.041	-0.028	43.506	0.001	0.001	0.000	0.000	0.000	0.000
373	A	824	HOH	0	-0.052	-0.030	29.613	0.000	0.000	0.000	0.000	0.000	0.000
374	A	825	HOH	0	0.000	0.002	29.943	0.001	0.001	0.000	0.000	0.000	0.000
375	A	826	HOH	0	0.034	0.019	23.013	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	827	HOH	0	-0.005	0.003	42.380	0.000	0.000	0.000	0.000	0.000	0.000
377	A	828	HOH	0	0.004	-0.004	26.953	0.001	0.001	0.000	0.000	0.000	0.000
378	A	829	HOH	0	-0.059	-0.035	35.749	0.001	0.001	0.000	0.000	0.000	0.000
379	A	831	HOH	0	-0.066	-0.056	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	832	HOH	0	-0.024	-0.023	34.712	0.001	0.001	0.000	0.000	0.000	0.000
381	A	833	HOH	0	-0.012	-0.012	34.612	0.000	0.000	0.000	0.000	0.000	0.000
382	A	834	HOH	0	0.026	0.027	46.357	0.000	0.000	0.000	0.000	0.000	0.000
383	A	835	HOH	0	-0.039	-0.027	33.570	0.001	0.001	0.000	0.000	0.000	0.000
384	A	836	HOH	0	-0.017	-0.025	43.935	0.000	0.000	0.000	0.000	0.000	0.000
385	A	837	HOH	0	-0.038	-0.021	31.575	0.002	0.002	0.000	0.000	0.000	0.000
386	A	838	HOH	0	0.013	0.010	28.402	0.003	0.003	0.000	0.000	0.000	0.000
387	A	839	HOH	0	-0.040	-0.028	37.480	0.001	0.001	0.000	0.000	0.000	0.000
388	A	840	HOH	0	-0.001	0.008	22.266	0.001	0.001	0.000	0.000	0.000	0.000
389	A	842	HOH	0	-0.034	-0.020	14.763	-0.019	-0.019	0.000	0.000	0.000	0.000
390	A	844	HOH	0	-0.030	-0.021	25.822	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	852	HOH	0	-0.056	-0.037	26.232	0.002	0.002	0.000	0.000	0.000	0.000
392	A	854	HOH	0	0.027	0.022	45.405	0.000	0.000	0.000	0.000	0.000	0.000
393	A	856	HOH	0	-0.047	-0.027	48.860	0.000	0.000	0.000	0.000	0.000	0.000
394	A	857	HOH	0	-0.078	-0.044	18.452	0.007	0.007	0.000	0.000	0.000	0.000
395	A	859	HOH	0	-0.049	-0.037	41.673	0.000	0.000	0.000	0.000	0.000	0.000
396	A	865	HOH	0	-0.038	-0.021	46.503	0.000	0.000	0.000	0.000	0.000	0.000
397	A	866	HOH	0	-0.075	-0.069	35.479	0.000	0.000	0.000	0.000	0.000	0.000
398	A	869	HOH	0	0.000	-0.004	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	872	HOH	0	-0.007	-0.009	47.835	0.000	0.000	0.000	0.000	0.000	0.000
400	A	875	HOH	0	-0.013	-0.003	20.841	0.001	0.001	0.000	0.000	0.000	0.000
401	A	879	HOH	0	-0.029	-0.018	17.389	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	881	HOH	0	-0.049	-0.072	40.846	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	888	HOH	0	-0.028	-0.018	22.216	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	890	HOH	0	-0.011	-0.013	47.250	0.000	0.000	0.000	0.000	0.000	0.000
405	A	891	HOH	0	0.037	0.042	40.442	0.000	0.000	0.000	0.000	0.000	0.000
406	A	892	HOH	0	-0.020	-0.020	26.205	0.001	0.001	0.000	0.000	0.000	0.000
407	A	896	HOH	0	0.035	0.020	6.972	-0.083	-0.083	0.000	0.000	0.000	0.000
408	A	899	HOH	0	0.017	0.013	24.199	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	901	HOH	0	-0.058	-0.037	25.301	0.001	0.001	0.000	0.000	0.000	0.000
410	A	902	HOH	0	0.103	0.015	12.467	0.018	0.018	0.000	0.000	0.000	0.000
411	A	910	HOH	0	-0.036	-0.019	33.579	0.000	0.000	0.000	0.000	0.000	0.000
412	A	912	HOH	0	-0.028	-0.020	48.409	0.000	0.000	0.000	0.000	0.000	0.000
413	A	913	HOH	0	-0.023	-0.014	49.106	0.000	0.000	0.000	0.000	0.000	0.000
414	A	915	HOH	0	0.012	0.008	36.254	0.001	0.001	0.000	0.000	0.000	0.000
415	A	917	HOH	0	-0.038	-0.021	17.373	0.004	0.004	0.000	0.000	0.000	0.000
416	A	920	HOH	0	0.029	0.051	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	931	HOH	0	0.014	0.010	27.310	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	935	HOH	0	-0.041	-0.036	35.772	0.000	0.000	0.000	0.000	0.000	0.000
419	A	937	HOH	0	0.020	0.025	36.069	0.001	0.001	0.000	0.000	0.000	0.000
420	A	939	HOH	0	-0.042	-0.026	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	941	HOH	0	-0.052	-0.026	39.249	0.000	0.000	0.000	0.000	0.000	0.000
422	A	942	HOH	0	-0.015	-0.011	36.677	0.001	0.001	0.000	0.000	0.000	0.000
423	A	947	HOH	0	-0.020	-0.012	27.406	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	952	HOH	0	0.004	0.001	43.573	0.000	0.000	0.000	0.000	0.000	0.000
425	A	958	HOH	0	-0.042	-0.029	39.938	0.001	0.001	0.000	0.000	0.000	0.000
426	A	967	HOH	0	-0.034	-0.020	39.679	0.000	0.000	0.000	0.000	0.000	0.000
427	A	970	HOH	0	-0.031	-0.023	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	971	HOH	0	-0.053	-0.040	42.439	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	972	HOH	0	-0.031	-0.024	24.139	0.003	0.003	0.000	0.000	0.000	0.000
430	A	973	HOH	0	-0.055	-0.029	28.954	0.002	0.002	0.000	0.000	0.000	0.000
431	A	975	HOH	0	-0.013	-0.014	26.379	0.000	0.000	0.000	0.000	0.000	0.000
432	A	977	HOH	0	-0.027	-0.023	42.112	0.001	0.001	0.000	0.000	0.000	0.000
433	A	979	HOH	0	-0.020	-0.040	2.803	1.181	0.366	1.167	0.521	-0.873	-0.007
434	A	980	HOH	0	-0.053	-0.040	35.809	0.001	0.001	0.000	0.000	0.000	0.000
435	A	985	HOH	0	-0.028	-0.016	25.483	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	987	HOH	0	0.030	0.030	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	990	HOH	0	0.028	0.017	10.204	-0.034	-0.034	0.000	0.000	0.000	0.000
438	A	999	HOH	0	0.035	0.033	21.812	0.001	0.001	0.000	0.000	0.000	0.000
439	A	1000	HOH	0	-0.052	-0.039	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	1001	HOH	0	-0.038	-0.015	27.801	0.001	0.001	0.000	0.000	0.000	0.000
441	A	1002	HOH	0	-0.290	-0.238	26.473	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	1010	HOH	0	-0.052	-0.025	37.713	0.001	0.001	0.000	0.000	0.000	0.000
443	A	1012	HOH	0	-0.034	-0.028	35.938	0.001	0.001	0.000	0.000	0.000	0.000
444	A	1013	HOH	0	-0.007	-0.011	45.283	0.001	0.001	0.000	0.000	0.000	0.000
445	A	1017	HOH	0	-0.024	-0.035	26.857	0.001	0.001	0.000	0.000	0.000	0.000
446	A	1020	HOH	0	-0.047	-0.038	34.635	0.001	0.001	0.000	0.000	0.000	0.000
447	A	1021	HOH	0	-0.045	-0.055	37.572	0.001	0.001	0.000	0.000	0.000	0.000
448	A	1022	HOH	0	-0.052	-0.028	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	1025	HOH	0	-0.034	-0.025	36.467	0.001	0.001	0.000	0.000	0.000	0.000
450	A	1027	HOH	0	-0.023	-0.010	47.238	0.000	0.000	0.000	0.000	0.000	0.000
451	A	1029	HOH	0	0.024	0.062	39.818	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1035	HOH	0	-0.059	-0.042	28.271	0.002	0.002	0.000	0.000	0.000	0.000
453	A	1036	HOH	0	0.000	-0.004	28.585	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	1037	HOH	0	-0.035	-0.028	35.532	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1038	HOH	0	-0.014	-0.002	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	1045	HOH	0	-0.019	-0.023	45.026	0.000	0.000	0.000	0.000	0.000	0.000
457	A	1051	HOH	0	-0.048	-0.037	33.622	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ACE)