FMO DATABASE

FMODB ID: X162Z

Calculation Name: 4XIJ-A-Xray27

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 4XIJ

Chain ID: A

ChEMBL ID:

UniProt ID: K0V1M6

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	506
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4183895.916645
FMO2-HF: Nuclear repulsion	4065911.464997
FMO2-HF: Total energy	-117984.451648
FMO2-MP2: Total energy	-118316.492769

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:-1: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.
-0.384	0.869	-0.013	-0.534	-0.706	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.022

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	1	MET	0	0.016	0.023	3.676	0.575	1.828	-0.013	-0.534	-0.706	-0.002
4	A	2	VAL	0	-0.017	-0.009	5.763	-0.043	-0.043	0.000	0.000	0.000	0.000
5	A	3	PRO	0	-0.008	0.002	8.982	0.091	0.091	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.855	-0.911	12.628	-0.343	-0.343	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.075	-0.027	15.032	0.021	0.021	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.822	0.906	17.863	0.142	0.142	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.903	0.970	20.667	0.211	0.211	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.073	0.047	23.610	0.014	0.014	0.000	0.000	0.000	0.000
11	A	9	ALA	0	-0.009	-0.009	27.048	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.003	0.026	29.770	0.006	0.006	0.000	0.000	0.000	0.000
13	A	11	LEU	0	0.005	-0.007	32.502	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.076	0.030	35.684	0.004	0.004	0.000	0.000	0.000	0.000
15	A	13	SER	0	-0.068	-0.001	38.566	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	14	PRO	0	0.041	0.039	41.123	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	ILE	0	0.013	0.005	35.403	0.000	0.000	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.023	-0.059	36.602	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	HIS	0	-0.054	-0.039	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	18	SER	0	0.010	0.006	36.373	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	19	ARG	1	0.814	0.879	35.842	0.061	0.061	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.033	0.034	33.670	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.017	-0.018	29.751	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.011	-0.007	29.567	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.062	0.032	30.686	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	HIS	0	0.056	0.039	28.587	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.035	-0.015	24.067	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.033	-0.008	26.081	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	27	ALA	0	0.050	0.023	27.853	0.001	0.001	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.001	-0.034	23.411	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.874	0.934	22.545	0.160	0.160	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.041	0.039	23.657	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.009	-0.008	25.166	0.007	0.007	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.025	0.003	21.201	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.041	-0.023	19.601	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.044	0.018	17.058	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.007	0.003	15.120	0.009	0.009	0.000	0.000	0.000	0.000
38	A	36	TRP	0	0.021	0.023	17.623	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.024	-0.008	19.917	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	38	TYR	0	0.036	-0.004	22.550	0.009	0.009	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.860	-0.901	25.362	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.850	0.917	27.979	0.104	0.104	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.003	-0.005	29.180	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.810	-0.866	32.922	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	43	CYS	0	-0.053	-0.026	36.215	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	44	THR	0	0.030	0.018	38.158	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.049	0.009	40.975	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.779	-0.849	42.710	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	47	GLN	0	0.021	0.024	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	LEU	0	0.044	0.038	37.467	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	49	PRO	0	0.058	0.030	37.104	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	50	GLY	0	-0.004	0.010	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.033	0.030	31.829	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.042	0.011	32.470	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.032	-0.021	32.375	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.025	0.004	30.678	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.046	0.024	28.036	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.056	0.022	24.924	0.008	0.008	0.000	0.000	0.000	0.000
59	A	57	PRO	0	-0.005	-0.003	22.894	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.798	-0.910	20.800	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	59	TRP	0	-0.020	-0.006	22.618	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.022	-0.007	25.253	0.010	0.010	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.021	0.001	27.150	0.011	0.011	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.070	-0.032	29.609	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	63	SER	0	0.017	0.020	32.360	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.068	-0.025	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.115	0.053	37.912	0.004	0.004	0.000	0.000	0.000	0.000
68	A	66	MET	0	-0.026	0.006	40.513	0.002	0.002	0.000	0.000	0.000	0.000
69	A	67	PRO	0	-0.001	-0.005	42.058	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.055	0.012	41.312	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.814	0.881	42.000	0.054	0.054	0.000	0.000	0.000	0.000
72	A	70	PHE	0	-0.027	-0.014	43.353	0.001	0.001	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.023	0.007	42.512	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.003	-0.001	39.599	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.024	-0.012	40.938	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.899	-0.919	43.441	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	75	PHE	0	-0.047	0.023	35.306	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.003	0.009	38.767	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.780	-0.856	37.426	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	78	GLN	0	-0.076	-0.044	36.831	0.004	0.004	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.978	0.991	40.639	0.034	0.034	0.000	0.000	0.000	0.000
82	A	80	THR	0	0.024	0.007	41.149	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.821	-0.909	43.785	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.780	0.846	41.147	0.045	0.045	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.013	0.019	43.659	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	GLN	0	-0.077	-0.049	45.796	0.001	0.001	0.000	0.000	0.000	0.000
87	A	85	LEU	0	0.009	0.021	48.552	0.001	0.001	0.000	0.000	0.000	0.000
88	A	86	VAL	0	0.029	0.025	47.626	0.001	0.001	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.003	0.029	49.035	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	SER	0	-0.017	0.001	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.013	0.004	41.039	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.047	0.054	40.185	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	THR	0	0.009	0.008	35.297	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.035	-0.009	34.765	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.033	0.009	31.652	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.796	0.908	27.520	0.099	0.099	0.000	0.000	0.000	0.000
97	A	95	MET	0	-0.050	0.032	31.113	0.004	0.004	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.021	0.003	29.662	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.019	0.014	29.547	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.008	0.002	30.531	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.031	0.034	31.550	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	100	TRP	0	-0.021	-0.020	29.854	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	101	ARG	1	0.797	0.867	34.943	0.060	0.060	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.038	0.014	37.097	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.780	-0.855	39.087	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.041	-0.059	40.770	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.016	-0.009	38.205	0.002	0.002	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.742	-0.858	41.487	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	107	VAL	0	-0.018	-0.003	44.063	0.002	0.002	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.738	-0.850	41.417	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.017	0.007	43.601	0.000	0.000	0.000	0.000	0.000	0.000
112	A	110	VAL	0	0.018	0.004	44.346	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	THR	0	0.000	-0.009	46.112	0.001	0.001	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.016	-0.002	44.573	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.025	0.000	45.614	0.001	0.001	0.000	0.000	0.000	0.000
116	A	114	LEU	0	0.055	0.021	47.099	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.005	0.032	49.313	0.002	0.002	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.042	-0.042	50.287	0.001	0.001	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.004	-0.013	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.028	0.000	56.361	0.001	0.001	0.000	0.000	0.000	0.000
121	A	119	ASP	-1	-0.785	-0.872	59.282	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.022	0.016	62.038	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.051	0.031	58.080	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.018	-0.015	59.924	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.029	0.019	55.915	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	124	ILE	0	0.015	0.014	57.579	0.001	0.001	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.004	0.006	57.225	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	SER	0	0.006	-0.014	57.900	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	GLY	0	-0.024	-0.019	54.817	0.000	0.000	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.014	-0.015	51.134	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	THR	0	0.014	0.007	48.211	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	ALA	0	0.008	0.003	50.466	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	PRO	0	0.002	-0.002	51.249	0.001	0.001	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.059	0.029	47.808	0.001	0.001	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.032	0.028	49.796	0.000	0.000	0.000	0.000	0.000	0.000
136	A	134	VAL	0	-0.044	-0.021	51.970	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	VAL	0	0.022	-0.001	49.936	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	ALA	0	0.027	0.020	49.217	0.001	0.001	0.000	0.000	0.000	0.000
139	A	137	LEU	0	0.029	0.004	50.858	0.001	0.001	0.000	0.000	0.000	0.000
140	A	138	ALA	0	-0.002	-0.008	54.316	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.839	-0.881	48.312	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	140	LEU	0	-0.093	-0.021	50.470	0.000	0.000	0.000	0.000	0.000	0.000
143	A	141	GLY	0	-0.007	0.007	53.381	0.001	0.001	0.000	0.000	0.000	0.000
144	A	142	VAL	0	-0.051	-0.005	56.626	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	GLN	0	0.083	0.089	58.958	0.000	0.000	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.850	0.907	62.369	0.020	0.020	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.015	0.013	57.302	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	146	THR	0	-0.014	-0.022	61.230	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	ILE	0	-0.035	-0.014	59.069	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.040	0.019	61.615	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.006	-0.009	61.483	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ARG	1	0.947	0.982	63.033	0.026	0.026	0.000	0.000	0.000	0.000
153	A	151	ASP	-1	-0.879	-0.930	63.014	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.730	-0.796	64.314	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.029	0.021	65.228	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	LYS	1	0.821	0.879	56.366	0.031	0.031	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.035	0.018	60.722	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	156	SER	0	0.014	0.022	62.371	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.956	0.991	59.421	0.027	0.027	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.023	0.012	55.910	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.039	0.035	59.303	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.774	-0.856	61.220	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.003	0.005	53.880	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.065	0.024	57.919	0.000	0.000	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.714	0.836	59.214	0.021	0.021	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.847	0.897	56.083	0.027	0.027	0.000	0.000	0.000	0.000
167	A	165	CYS	0	-0.037	-0.001	55.151	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.015	0.020	57.032	0.000	0.000	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.043	0.073	59.431	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.043	-0.044	61.231	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.049	0.017	63.015	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	170	GLY	0	0.015	0.006	64.197	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	TRP	0	-0.034	-0.009	64.768	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	172	CYS	0	0.003	0.011	65.950	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	ASP	-1	-0.771	-0.858	66.411	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	174	ILE	0	-0.006	-0.001	62.687	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	GLY	0	-0.006	0.013	66.711	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	GLY	0	-0.006	-0.004	69.673	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ALA	0	-0.003	-0.033	72.099	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.003	0.009	71.435	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.035	0.019	65.642	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	ALA	0	-0.005	-0.005	68.967	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.784	-0.840	70.589	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	182	ALA	0	0.008	0.005	66.598	0.000	0.000	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.013	-0.010	65.183	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	ALA	0	-0.038	-0.010	66.649	0.000	0.000	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.019	0.003	68.171	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.030	-0.002	62.761	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	ASP	-1	-0.744	-0.857	60.979	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	188	ALA	0	0.023	0.017	56.756	0.000	0.000	0.000	0.000	0.000	0.000
191	A	189	ALA	0	-0.008	-0.010	57.569	0.001	0.001	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.036	0.032	52.184	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	SER	0	-0.039	-0.037	54.571	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.001	-0.009	52.744	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	ILE	0	-0.066	-0.016	53.364	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	194	PRO	0	0.034	0.013	53.867	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	ALA	0	0.098	0.055	54.357	0.002	0.002	0.000	0.000	0.000	0.000
198	A	196	ASP	-1	-0.828	-0.906	56.050	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	197	ALA	0	-0.059	-0.015	58.359	0.001	0.001	0.000	0.000	0.000	0.000
200	A	198	ALA	0	0.034	0.004	58.192	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.038	0.027	60.082	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	VAL	0	-0.028	0.000	61.719	0.001	0.001	0.000	0.000	0.000	0.000
203	A	201	TYR	0	-0.029	-0.035	63.558	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.041	0.034	62.031	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.716	-0.815	63.449	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.054	0.001	66.725	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.035	0.007	61.093	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ALA	0	0.014	0.025	63.160	0.000	0.000	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.967	0.965	63.698	0.018	0.018	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.018	0.014	60.341	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	PRO	0	0.013	0.039	61.038	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.845	0.933	52.415	0.028	0.028	0.000	0.000	0.000	0.000
213	A	211	VAL	0	-0.002	-0.003	55.864	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.014	0.016	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	213	ASP	-1	-0.731	-0.855	52.173	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.049	0.006	49.227	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	ILE	0	-0.055	-0.022	48.351	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	216	TYR	0	-0.008	-0.015	42.488	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	ASP	-1	-0.935	-0.923	46.607	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	218	PRO	0	0.003	-0.015	48.720	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	TRP	0	-0.016	0.023	49.652	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	PRO	0	0.017	0.006	51.469	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	THR	0	0.053	0.002	53.040	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	PRO	0	0.018	0.007	55.541	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	LEU	0	0.015	0.007	56.677	0.001	0.001	0.000	0.000	0.000	0.000
226	A	224	ALA	0	0.025	0.014	55.056	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	GLN	0	-0.050	-0.017	57.123	0.002	0.002	0.000	0.000	0.000	0.000
228	A	226	ALA	0	0.021	0.017	59.449	0.001	0.001	0.000	0.000	0.000	0.000
229	A	227	VAL	0	-0.010	0.000	58.633	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.788	-0.867	55.335	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.019	-0.005	60.088	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	ALA	0	-0.065	-0.019	63.468	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.014	0.000	62.899	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	GLY	0	0.038	0.038	60.582	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.811	-0.876	52.654	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.007	-0.003	54.815	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.003	0.007	48.805	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	236	ASN	0	0.040	0.015	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	237	GLY	0	0.086	0.024	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	238	LEU	0	-0.038	-0.007	41.369	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	239	GLN	0	0.042	0.022	42.257	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	240	MET	0	-0.022	0.014	43.383	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	LEU	0	0.031	0.020	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	242	LEU	0	-0.008	-0.007	37.344	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	243	ASN	0	0.018	0.017	38.409	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.052	0.024	39.757	0.003	0.003	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.035	0.027	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	246	PHE	0	-0.015	-0.021	34.749	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	247	ALA	0	0.064	0.036	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	248	GLN	0	0.003	0.012	33.669	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	249	VAL	0	0.023	0.009	29.478	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	250	GLU	-1	-0.745	-0.825	30.421	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	251	GLN	0	0.006	0.012	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	252	PHE	0	-0.011	-0.009	28.230	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	THR	0	-0.034	-0.029	26.105	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	254	GLY	0	0.027	0.026	27.043	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	MET	0	-0.053	-0.012	25.168	0.003	0.003	0.000	0.000	0.000	0.000
258	A	256	PRO	0	0.034	0.019	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	257	ALA	0	0.026	0.026	31.392	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	258	PRO	0	-0.032	0.009	29.249	0.004	0.004	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.982	0.974	32.080	0.043	0.043	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.718	-0.833	34.732	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	261	ALA	0	0.000	0.000	30.266	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	MET	0	-0.030	-0.003	32.315	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	263	ARG	1	0.800	0.862	33.916	0.046	0.046	0.000	0.000	0.000	0.000
266	A	264	ALA	0	-0.020	-0.003	33.451	0.001	0.001	0.000	0.000	0.000	0.000
267	A	265	ALA	0	-0.077	-0.032	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	266	LEU	0	-0.032	0.004	34.482	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	267	GLY	-1	-0.741	-0.804	37.929	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	301	EDO	0	-0.043	-0.007	59.460	0.000	0.000	0.000	0.000	0.000	0.000
271	A	302	EDO	0	0.066	0.086	34.267	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	303	EDO	0	0.042	0.044	51.264	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	SO4	-2	-1.660	-1.792	39.779	-0.122	-0.122	0.000	0.000	0.000	0.000
274	A	305	SO4	-2	-1.690	-1.821	40.629	-0.125	-0.125	0.000	0.000	0.000	0.000
275	A	306	SO4	-2	-1.785	-1.868	68.981	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	307	SO4	-2	-1.798	-1.878	40.021	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	402	HOH	0	-0.107	-0.123	69.674	0.000	0.000	0.000	0.000	0.000	0.000
278	A	403	HOH	0	-0.006	-0.038	34.266	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	404	HOH	0	-0.092	-0.091	42.821	0.001	0.001	0.000	0.000	0.000	0.000
280	A	405	HOH	0	-0.076	-0.072	47.826	0.000	0.000	0.000	0.000	0.000	0.000
281	A	406	HOH	0	-0.005	-0.008	62.956	0.000	0.000	0.000	0.000	0.000	0.000
282	A	407	HOH	0	0.041	0.036	61.205	0.000	0.000	0.000	0.000	0.000	0.000
283	A	408	HOH	0	-0.065	-0.053	64.764	0.000	0.000	0.000	0.000	0.000	0.000
284	A	409	HOH	0	0.009	0.040	40.705	0.000	0.000	0.000	0.000	0.000	0.000
285	A	410	HOH	0	-0.035	-0.058	41.056	0.000	0.000	0.000	0.000	0.000	0.000
286	A	411	HOH	0	-0.043	-0.043	68.566	0.000	0.000	0.000	0.000	0.000	0.000
287	A	413	HOH	0	-0.041	-0.046	45.001	0.001	0.001	0.000	0.000	0.000	0.000
288	A	414	HOH	0	-0.057	-0.067	45.891	0.000	0.000	0.000	0.000	0.000	0.000
289	A	415	HOH	0	-0.062	-0.049	68.258	0.000	0.000	0.000	0.000	0.000	0.000
290	A	416	HOH	0	-0.043	-0.046	48.568	0.000	0.000	0.000	0.000	0.000	0.000
291	A	417	HOH	0	-0.030	-0.030	65.399	0.000	0.000	0.000	0.000	0.000	0.000
292	A	418	HOH	0	0.023	-0.028	36.965	0.000	0.000	0.000	0.000	0.000	0.000
293	A	419	HOH	0	-0.083	-0.061	65.738	0.000	0.000	0.000	0.000	0.000	0.000
294	A	422	HOH	0	-0.039	-0.023	64.329	0.000	0.000	0.000	0.000	0.000	0.000
295	A	423	HOH	0	-0.035	-0.031	30.630	0.001	0.001	0.000	0.000	0.000	0.000
296	A	424	HOH	0	-0.009	-0.011	12.527	0.033	0.033	0.000	0.000	0.000	0.000
297	A	425	HOH	0	-0.034	-0.029	36.854	0.000	0.000	0.000	0.000	0.000	0.000
298	A	426	HOH	0	-0.044	-0.034	34.508	0.002	0.002	0.000	0.000	0.000	0.000
299	A	427	HOH	0	-0.041	-0.033	40.967	0.001	0.001	0.000	0.000	0.000	0.000
300	A	428	HOH	0	-0.045	-0.039	40.884	0.001	0.001	0.000	0.000	0.000	0.000
301	A	429	HOH	0	0.010	0.003	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	430	HOH	0	-0.048	-0.034	68.692	0.000	0.000	0.000	0.000	0.000	0.000
303	A	431	HOH	0	-0.007	-0.003	44.762	0.001	0.001	0.000	0.000	0.000	0.000
304	A	432	HOH	0	-0.051	-0.062	17.280	0.014	0.014	0.000	0.000	0.000	0.000
305	A	433	HOH	0	-0.034	-0.024	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	434	HOH	0	-0.031	-0.025	62.091	0.000	0.000	0.000	0.000	0.000	0.000
307	A	435	HOH	0	-0.049	-0.037	28.209	0.000	0.000	0.000	0.000	0.000	0.000
308	A	436	HOH	0	0.002	0.006	53.224	0.000	0.000	0.000	0.000	0.000	0.000
309	A	437	HOH	0	0.015	0.002	61.509	0.000	0.000	0.000	0.000	0.000	0.000
310	A	438	HOH	0	-0.031	-0.025	65.285	0.000	0.000	0.000	0.000	0.000	0.000
311	A	439	HOH	0	-0.052	-0.034	66.755	0.000	0.000	0.000	0.000	0.000	0.000
312	A	440	HOH	0	-0.014	-0.013	30.783	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	441	HOH	0	-0.054	-0.037	70.184	0.000	0.000	0.000	0.000	0.000	0.000
314	A	442	HOH	0	-0.036	-0.018	65.003	0.000	0.000	0.000	0.000	0.000	0.000
315	A	443	HOH	0	-0.023	-0.023	19.632	0.003	0.003	0.000	0.000	0.000	0.000
316	A	444	HOH	0	-0.047	-0.030	47.769	0.001	0.001	0.000	0.000	0.000	0.000
317	A	445	HOH	0	-0.046	-0.034	63.840	0.000	0.000	0.000	0.000	0.000	0.000
318	A	446	HOH	0	-0.010	0.008	30.789	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	447	HOH	0	-0.012	-0.008	51.618	0.001	0.001	0.000	0.000	0.000	0.000
320	A	448	HOH	0	0.062	0.036	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	449	HOH	0	-0.053	-0.032	39.078	0.000	0.000	0.000	0.000	0.000	0.000
322	A	451	HOH	0	-0.006	-0.013	68.880	0.000	0.000	0.000	0.000	0.000	0.000
323	A	452	HOH	0	-0.024	-0.024	43.690	0.000	0.000	0.000	0.000	0.000	0.000
324	A	453	HOH	0	-0.022	-0.022	21.036	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	454	HOH	0	-0.029	-0.024	23.132	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	455	HOH	0	-0.057	-0.043	28.110	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	456	HOH	0	-0.032	-0.020	30.444	0.002	0.002	0.000	0.000	0.000	0.000
328	A	457	HOH	0	-0.053	-0.032	48.362	0.000	0.000	0.000	0.000	0.000	0.000
329	A	458	HOH	0	-0.019	-0.017	21.827	0.004	0.004	0.000	0.000	0.000	0.000
330	A	459	HOH	0	-0.057	-0.036	48.945	0.000	0.000	0.000	0.000	0.000	0.000
331	A	460	HOH	0	0.041	0.037	17.077	0.015	0.015	0.000	0.000	0.000	0.000
332	A	461	HOH	0	-0.007	-0.005	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	462	HOH	0	-0.042	-0.023	55.226	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	463	HOH	0	-0.011	-0.015	48.053	0.000	0.000	0.000	0.000	0.000	0.000
335	A	465	HOH	0	-0.065	-0.047	36.360	0.000	0.000	0.000	0.000	0.000	0.000
336	A	466	HOH	0	-0.036	-0.022	54.740	0.000	0.000	0.000	0.000	0.000	0.000
337	A	467	HOH	0	-0.017	-0.019	61.916	0.000	0.000	0.000	0.000	0.000	0.000
338	A	468	HOH	0	-0.045	-0.028	40.870	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	469	HOH	0	-0.038	-0.026	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	470	HOH	0	-0.028	-0.023	62.926	0.000	0.000	0.000	0.000	0.000	0.000
341	A	471	HOH	0	-0.026	-0.021	38.525	0.001	0.001	0.000	0.000	0.000	0.000
342	A	472	HOH	0	0.009	-0.002	70.263	0.000	0.000	0.000	0.000	0.000	0.000
343	A	473	HOH	0	-0.004	0.008	69.043	0.000	0.000	0.000	0.000	0.000	0.000
344	A	474	HOH	0	-0.007	-0.003	60.943	0.000	0.000	0.000	0.000	0.000	0.000
345	A	475	HOH	0	-0.010	-0.017	56.293	0.000	0.000	0.000	0.000	0.000	0.000
346	A	476	HOH	0	0.004	0.006	21.004	0.007	0.007	0.000	0.000	0.000	0.000
347	A	477	HOH	0	-0.055	-0.037	62.559	0.000	0.000	0.000	0.000	0.000	0.000
348	A	479	HOH	0	0.008	0.001	32.401	0.001	0.001	0.000	0.000	0.000	0.000
349	A	480	HOH	0	-0.023	-0.017	30.058	0.001	0.001	0.000	0.000	0.000	0.000
350	A	481	HOH	0	-0.075	-0.059	63.027	0.000	0.000	0.000	0.000	0.000	0.000
351	A	482	HOH	0	-0.044	-0.028	60.465	0.000	0.000	0.000	0.000	0.000	0.000
352	A	483	HOH	0	-0.040	-0.024	23.874	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	484	HOH	0	-0.015	-0.019	36.443	0.000	0.000	0.000	0.000	0.000	0.000
354	A	485	HOH	0	-0.046	-0.028	37.848	0.001	0.001	0.000	0.000	0.000	0.000
355	A	486	HOH	0	-0.034	-0.022	41.306	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	487	HOH	0	-0.024	-0.018	25.739	0.004	0.004	0.000	0.000	0.000	0.000
357	A	488	HOH	0	0.042	0.026	13.924	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	489	HOH	0	-0.041	-0.024	53.924	0.000	0.000	0.000	0.000	0.000	0.000
359	A	490	HOH	0	-0.027	-0.017	64.145	0.000	0.000	0.000	0.000	0.000	0.000
360	A	492	HOH	0	0.023	0.022	27.382	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	494	HOH	0	0.003	0.002	43.288	0.000	0.000	0.000	0.000	0.000	0.000
362	A	495	HOH	0	-0.046	-0.024	61.997	0.000	0.000	0.000	0.000	0.000	0.000
363	A	496	HOH	0	-0.030	-0.019	5.846	-0.268	-0.268	0.000	0.000	0.000	0.000
364	A	497	HOH	0	-0.034	-0.021	17.402	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	498	HOH	0	0.024	0.016	28.477	0.002	0.002	0.000	0.000	0.000	0.000
366	A	500	HOH	0	-0.039	-0.021	27.140	0.001	0.001	0.000	0.000	0.000	0.000
367	A	501	HOH	0	0.009	-0.005	52.489	0.000	0.000	0.000	0.000	0.000	0.000
368	A	502	HOH	0	-0.030	-0.019	59.718	0.000	0.000	0.000	0.000	0.000	0.000
369	A	503	HOH	0	-0.030	-0.015	56.115	0.000	0.000	0.000	0.000	0.000	0.000
370	A	504	HOH	0	-0.027	-0.018	42.848	0.000	0.000	0.000	0.000	0.000	0.000
371	A	505	HOH	0	0.019	0.019	71.542	0.000	0.000	0.000	0.000	0.000	0.000
372	A	506	HOH	0	-0.033	-0.018	66.723	0.000	0.000	0.000	0.000	0.000	0.000
373	A	507	HOH	0	0.016	0.005	28.190	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	508	HOH	0	-0.010	0.002	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	509	HOH	0	0.031	0.022	38.983	0.000	0.000	0.000	0.000	0.000	0.000
376	A	510	HOH	0	-0.024	-0.017	54.041	0.000	0.000	0.000	0.000	0.000	0.000
377	A	511	HOH	0	-0.039	-0.020	64.906	0.000	0.000	0.000	0.000	0.000	0.000
378	A	512	HOH	0	0.019	0.018	21.945	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	513	HOH	0	0.026	0.017	45.436	0.000	0.000	0.000	0.000	0.000	0.000
380	A	514	HOH	0	-0.036	-0.017	25.420	0.004	0.004	0.000	0.000	0.000	0.000
381	A	515	HOH	0	0.024	0.017	57.943	0.000	0.000	0.000	0.000	0.000	0.000
382	A	516	HOH	0	-0.024	-0.015	26.246	0.003	0.003	0.000	0.000	0.000	0.000
383	A	517	HOH	0	-0.017	-0.012	46.879	0.000	0.000	0.000	0.000	0.000	0.000
384	A	518	HOH	0	-0.019	0.005	71.965	0.000	0.000	0.000	0.000	0.000	0.000
385	A	519	HOH	0	-0.001	0.010	27.964	0.001	0.001	0.000	0.000	0.000	0.000
386	A	520	HOH	0	-0.040	-0.020	54.698	0.000	0.000	0.000	0.000	0.000	0.000
387	A	521	HOH	0	-0.030	-0.014	38.557	0.001	0.001	0.000	0.000	0.000	0.000
388	A	530	HOH	0	-0.022	-0.018	31.869	0.002	0.002	0.000	0.000	0.000	0.000
389	A	601	HOH	0	-0.058	-0.055	36.919	0.000	0.000	0.000	0.000	0.000	0.000
390	A	602	HOH	0	-0.058	-0.031	65.547	0.000	0.000	0.000	0.000	0.000	0.000
391	A	606	HOH	0	-0.011	-0.018	57.274	0.000	0.000	0.000	0.000	0.000	0.000
392	A	607	HOH	0	0.050	0.026	45.019	0.000	0.000	0.000	0.000	0.000	0.000
393	A	608	HOH	0	-0.009	-0.011	45.287	0.000	0.000	0.000	0.000	0.000	0.000
394	A	609	HOH	0	-0.034	-0.033	55.284	0.000	0.000	0.000	0.000	0.000	0.000
395	A	610	HOH	0	0.006	0.011	47.535	0.000	0.000	0.000	0.000	0.000	0.000
396	A	611	HOH	0	0.033	0.014	55.084	0.000	0.000	0.000	0.000	0.000	0.000
397	A	612	HOH	0	-0.025	-0.031	62.035	0.000	0.000	0.000	0.000	0.000	0.000
398	A	613	HOH	0	0.021	0.006	45.433	0.000	0.000	0.000	0.000	0.000	0.000
399	A	614	HOH	0	-0.033	-0.036	35.801	0.000	0.000	0.000	0.000	0.000	0.000
400	A	615	HOH	0	-0.034	-0.025	40.757	0.001	0.001	0.000	0.000	0.000	0.000
401	A	616	HOH	0	-0.030	-0.015	24.652	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	617	HOH	0	0.003	0.006	62.930	0.000	0.000	0.000	0.000	0.000	0.000
403	A	618	HOH	0	-0.015	-0.025	39.750	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	619	HOH	0	-0.017	-0.017	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	620	HOH	0	-0.047	-0.035	44.954	0.001	0.001	0.000	0.000	0.000	0.000
406	A	621	HOH	0	0.031	0.011	39.645	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	622	HOH	0	-0.059	-0.036	59.647	0.000	0.000	0.000	0.000	0.000	0.000
408	A	623	HOH	0	-0.028	-0.023	41.859	0.001	0.001	0.000	0.000	0.000	0.000
409	A	624	HOH	0	-0.035	-0.029	49.898	0.000	0.000	0.000	0.000	0.000	0.000
410	A	626	HOH	0	0.004	0.005	52.156	0.000	0.000	0.000	0.000	0.000	0.000
411	A	627	HOH	0	0.032	0.020	66.725	0.000	0.000	0.000	0.000	0.000	0.000
412	A	629	HOH	0	-0.007	0.000	48.425	0.001	0.001	0.000	0.000	0.000	0.000
413	A	630	HOH	0	-0.025	-0.028	37.460	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	631	HOH	0	-0.023	-0.018	50.220	0.000	0.000	0.000	0.000	0.000	0.000
415	A	632	HOH	0	-0.039	-0.029	66.018	0.000	0.000	0.000	0.000	0.000	0.000
416	A	633	HOH	0	-0.052	-0.043	49.924	0.000	0.000	0.000	0.000	0.000	0.000
417	A	636	HOH	0	0.056	0.032	71.301	0.000	0.000	0.000	0.000	0.000	0.000
418	A	637	HOH	0	0.027	0.008	49.422	0.001	0.001	0.000	0.000	0.000	0.000
419	A	639	HOH	0	-0.002	0.005	72.235	0.000	0.000	0.000	0.000	0.000	0.000
420	A	640	HOH	0	-0.003	-0.003	41.551	0.001	0.001	0.000	0.000	0.000	0.000
421	A	641	HOH	0	0.030	0.019	44.948	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	642	HOH	0	-0.001	-0.001	39.556	0.001	0.001	0.000	0.000	0.000	0.000
423	A	643	HOH	0	-0.007	-0.006	74.025	0.000	0.000	0.000	0.000	0.000	0.000
424	A	644	HOH	0	-0.021	-0.016	45.437	0.001	0.001	0.000	0.000	0.000	0.000
425	A	645	HOH	0	0.003	-0.002	70.514	0.000	0.000	0.000	0.000	0.000	0.000
426	A	647	HOH	0	-0.034	-0.029	60.398	0.000	0.000	0.000	0.000	0.000	0.000
427	A	648	HOH	0	0.003	-0.009	44.012	0.000	0.000	0.000	0.000	0.000	0.000
428	A	649	HOH	0	0.009	0.002	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	650	HOH	0	0.000	0.000	65.785	0.000	0.000	0.000	0.000	0.000	0.000
430	A	651	HOH	0	-0.040	-0.037	35.137	0.001	0.001	0.000	0.000	0.000	0.000
431	A	652	HOH	0	-0.023	-0.020	47.119	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	653	HOH	0	-0.005	-0.010	55.016	0.000	0.000	0.000	0.000	0.000	0.000
433	A	656	HOH	0	-0.003	-0.010	42.537	0.000	0.000	0.000	0.000	0.000	0.000
434	A	657	HOH	0	-0.013	-0.010	59.176	0.000	0.000	0.000	0.000	0.000	0.000
435	A	659	HOH	0	0.029	0.019	37.110	0.001	0.001	0.000	0.000	0.000	0.000
436	A	660	HOH	0	-0.047	-0.025	51.416	0.000	0.000	0.000	0.000	0.000	0.000
437	A	661	HOH	0	-0.029	-0.033	29.833	0.002	0.002	0.000	0.000	0.000	0.000
438	A	662	HOH	0	-0.039	-0.025	70.340	0.000	0.000	0.000	0.000	0.000	0.000
439	A	663	HOH	0	0.024	0.011	19.087	0.006	0.006	0.000	0.000	0.000	0.000
440	A	664	HOH	0	0.007	-0.009	66.081	0.000	0.000	0.000	0.000	0.000	0.000
441	A	665	HOH	0	-0.013	-0.001	36.393	0.000	0.000	0.000	0.000	0.000	0.000
442	A	666	HOH	0	-0.040	-0.036	57.749	0.000	0.000	0.000	0.000	0.000	0.000
443	A	667	HOH	0	-0.042	-0.034	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	668	HOH	0	0.052	0.040	54.106	0.000	0.000	0.000	0.000	0.000	0.000
445	A	670	HOH	0	0.018	0.008	65.978	0.000	0.000	0.000	0.000	0.000	0.000
446	A	674	HOH	0	-0.018	-0.021	63.216	0.000	0.000	0.000	0.000	0.000	0.000
447	A	676	HOH	0	0.012	0.047	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	679	HOH	0	-0.024	-0.022	50.608	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	680	HOH	0	-0.007	-0.025	46.860	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	681	HOH	0	-0.035	-0.036	42.530	0.001	0.001	0.000	0.000	0.000	0.000
451	A	682	HOH	0	-0.071	-0.087	40.594	0.000	0.000	0.000	0.000	0.000	0.000
452	A	683	HOH	0	-0.018	-0.007	42.507	0.000	0.000	0.000	0.000	0.000	0.000
453	A	684	HOH	0	-0.040	-0.024	32.031	0.002	0.002	0.000	0.000	0.000	0.000
454	A	685	HOH	0	-0.038	-0.026	50.123	0.001	0.001	0.000	0.000	0.000	0.000
455	A	686	HOH	0	-0.057	-0.042	69.499	0.000	0.000	0.000	0.000	0.000	0.000
456	A	687	HOH	0	-0.046	-0.034	50.764	0.000	0.000	0.000	0.000	0.000	0.000
457	A	688	HOH	0	-0.063	-0.037	66.577	0.000	0.000	0.000	0.000	0.000	0.000
458	A	689	HOH	0	-0.023	-0.031	58.933	0.000	0.000	0.000	0.000	0.000	0.000
459	A	690	HOH	0	-0.024	-0.014	46.479	0.000	0.000	0.000	0.000	0.000	0.000
460	A	691	HOH	0	-0.008	-0.001	54.544	0.001	0.001	0.000	0.000	0.000	0.000
461	A	696	HOH	0	-0.015	-0.012	67.657	0.000	0.000	0.000	0.000	0.000	0.000
462	A	697	HOH	0	0.025	0.021	57.267	0.000	0.000	0.000	0.000	0.000	0.000
463	A	698	HOH	0	-0.014	-0.013	70.889	0.000	0.000	0.000	0.000	0.000	0.000
464	A	700	HOH	0	-0.021	-0.009	32.373	0.001	0.001	0.000	0.000	0.000	0.000
465	A	701	HOH	0	-0.011	-0.017	53.547	0.001	0.001	0.000	0.000	0.000	0.000
466	A	702	HOH	0	-0.041	-0.023	67.903	0.000	0.000	0.000	0.000	0.000	0.000
467	A	711	HOH	0	0.003	-0.005	67.118	0.000	0.000	0.000	0.000	0.000	0.000
468	A	721	HOH	0	-0.021	-0.014	64.825	0.000	0.000	0.000	0.000	0.000	0.000
469	A	722	HOH	0	-0.025	-0.026	56.750	0.000	0.000	0.000	0.000	0.000	0.000
470	A	724	HOH	0	0.011	0.010	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	725	HOH	0	0.049	0.033	46.110	0.000	0.000	0.000	0.000	0.000	0.000
472	A	726	HOH	0	-0.001	0.007	54.831	0.000	0.000	0.000	0.000	0.000	0.000
473	A	727	HOH	0	-0.028	-0.027	57.207	0.000	0.000	0.000	0.000	0.000	0.000
474	A	729	HOH	0	0.026	0.016	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	731	HOH	0	-0.041	-0.050	31.620	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	733	HOH	0	0.034	0.031	74.882	0.000	0.000	0.000	0.000	0.000	0.000
477	A	734	HOH	0	-0.003	0.003	24.194	0.005	0.005	0.000	0.000	0.000	0.000
478	A	736	HOH	0	-0.010	-0.028	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	739	HOH	0	0.057	0.042	38.063	0.000	0.000	0.000	0.000	0.000	0.000
480	A	741	HOH	0	-0.038	-0.038	18.344	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	744	HOH	0	-0.027	-0.028	49.943	0.000	0.000	0.000	0.000	0.000	0.000
482	A	748	HOH	0	-0.023	-0.010	65.654	0.000	0.000	0.000	0.000	0.000	0.000
483	A	749	HOH	0	-0.053	-0.053	72.156	0.000	0.000	0.000	0.000	0.000	0.000
484	A	751	HOH	0	-0.025	-0.018	61.284	0.000	0.000	0.000	0.000	0.000	0.000
485	A	755	HOH	0	-0.037	-0.035	56.010	0.000	0.000	0.000	0.000	0.000	0.000
486	A	764	HOH	0	-0.050	-0.031	52.701	0.000	0.000	0.000	0.000	0.000	0.000
487	A	766	HOH	0	-0.023	-0.025	52.149	0.000	0.000	0.000	0.000	0.000	0.000
488	A	767	HOH	0	-0.017	-0.011	41.165	0.000	0.000	0.000	0.000	0.000	0.000
489	A	773	HOH	0	-0.064	-0.057	28.096	0.002	0.002	0.000	0.000	0.000	0.000
490	A	775	HOH	0	-0.095	-0.104	74.275	0.000	0.000	0.000	0.000	0.000	0.000
491	A	776	HOH	0	-0.038	-0.019	70.036	0.000	0.000	0.000	0.000	0.000	0.000
492	A	778	HOH	0	-0.038	-0.025	49.731	0.000	0.000	0.000	0.000	0.000	0.000
493	A	780	HOH	0	-0.003	-0.016	65.094	0.000	0.000	0.000	0.000	0.000	0.000
494	A	781	HOH	0	0.007	-0.004	68.814	0.000	0.000	0.000	0.000	0.000	0.000
495	A	783	HOH	0	-0.052	-0.047	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	788	HOH	0	-0.026	-0.017	71.490	0.000	0.000	0.000	0.000	0.000	0.000
497	A	791	HOH	0	-0.016	-0.039	65.547	0.000	0.000	0.000	0.000	0.000	0.000
498	A	794	HOH	0	-0.017	-0.011	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	795	HOH	0	-0.012	-0.006	66.730	0.000	0.000	0.000	0.000	0.000	0.000
500	A	803	HOH	0	-0.005	-0.003	39.147	0.001	0.001	0.000	0.000	0.000	0.000
501	A	804	HOH	0	0.026	0.010	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	808	HOH	0	-0.034	-0.018	45.615	0.000	0.000	0.000	0.000	0.000	0.000
503	A	809	HOH	0	-0.038	-0.029	16.769	-0.014	-0.014	0.000	0.000	0.000	0.000
504	A	811	HOH	0	-0.040	-0.017	40.941	0.000	0.000	0.000	0.000	0.000	0.000
505	A	819	HOH	0	-0.002	-0.011	68.668	0.000	0.000	0.000	0.000	0.000	0.000
506	A	820	HOH	0	-0.038	-0.031	59.802	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:-1:ACE)