FMO DATABASE

FMODB ID: PL799

Calculation Name: 3LK7-A-Xray33

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3LK7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E186

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	717
LigandCharge	CL-=-1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-9558173.87791
FMO2-HF: Nuclear repulsion	9366023.049229
FMO2-HF: Total energy	-192150.828681
FMO2-MP2: Total energy	-192703.362969

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.731	1.416	-0.007	-0.255	-0.423	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.008

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].
3	A	5	THR	0	0.055	0.039	3.886	1.047	1.732	-0.007	-0.255	-0.423
4	A	6	THR	0	-0.043	-0.016	6.399	0.432	0.432	0.000	0.000	0.000
5	A	7	PHE	0	0.048	0.007	9.157	0.179	0.179	0.000	0.000	0.000
6	A	8	GLU	-1	-0.877	-0.931	7.153	0.094	0.094	0.000	0.000	0.000
7	A	9	ASN	0	-0.068	-0.038	10.927	0.013	0.013	0.000	0.000	0.000
8	A	10	LYS	1	0.870	0.959	11.751	0.397	0.397	0.000	0.000	0.000
9	A	11	LYS	1	0.870	0.935	15.892	0.104	0.104	0.000	0.000	0.000
10	A	12	VAL	0	-0.012	-0.010	15.337	-0.019	-0.019	0.000	0.000	0.000
11	A	13	LEU	0	0.000	0.015	18.655	0.021	0.021	0.000	0.000	0.000
12	A	14	VAL	0	0.001	-0.002	19.234	-0.016	-0.016	0.000	0.000	0.000
13	A	15	LEU	0	-0.018	-0.008	21.851	0.016	0.016	0.000	0.000	0.000
14	A	16	GLY	0	-0.011	-0.011	25.294	-0.005	-0.005	0.000	0.000	0.000
15	A	17	LEU	0	0.012	-0.001	24.045	-0.010	-0.010	0.000	0.000	0.000
16	A	18	ALA	0	0.003	0.012	25.108	-0.010	-0.010	0.000	0.000	0.000
17	A	19	ARG	1	0.862	0.942	24.022	0.081	0.081	0.000	0.000	0.000
18	A	20	SER	0	0.042	0.026	20.368	0.009	0.009	0.000	0.000	0.000
19	A	21	GLY	0	0.012	0.014	20.206	-0.014	-0.014	0.000	0.000	0.000
20	A	22	GLU	-1	-0.796	-0.894	20.424	-0.057	-0.057	0.000	0.000	0.000
21	A	23	ALA	0	0.020	0.023	17.614	-0.001	-0.001	0.000	0.000	0.000
22	A	24	ALA	0	0.043	0.020	16.017	-0.018	-0.018	0.000	0.000	0.000
23	A	25	ALA	0	-0.009	-0.005	15.540	-0.027	-0.027	0.000	0.000	0.000
24	A	26	ARG	1	0.864	0.915	16.217	0.034	0.034	0.000	0.000	0.000
25	A	27	LEU	0	0.033	0.030	9.488	0.023	0.023	0.000	0.000	0.000
26	A	28	LEU	0	-0.009	-0.020	11.234	-0.036	-0.036	0.000	0.000	0.000
27	A	29	ALA	0	-0.020	0.000	12.294	-0.011	-0.011	0.000	0.000	0.000
28	A	30	LYS	1	0.967	0.983	9.960	-0.005	-0.005	0.000	0.000	0.000
29	A	31	LEU	0	-0.055	-0.012	6.384	0.048	0.048	0.000	0.000	0.000
30	A	32	GLY	0	0.019	0.013	8.963	-0.058	-0.058	0.000	0.000	0.000
31	A	33	ALA	0	-0.012	0.012	11.606	0.009	0.009	0.000	0.000	0.000
32	A	34	ILE	0	0.001	0.006	14.036	0.044	0.044	0.000	0.000	0.000
33	A	35	VAL	0	0.013	0.012	16.599	-0.011	-0.011	0.000	0.000	0.000
34	A	36	THR	0	0.008	0.006	19.176	0.026	0.026	0.000	0.000	0.000
35	A	37	VAL	0	0.020	0.016	22.106	-0.014	-0.014	0.000	0.000	0.000
36	A	38	ASN	0	-0.035	-0.030	24.179	0.006	0.006	0.000	0.000	0.000
37	A	39	ASP	-1	-0.729	-0.868	27.459	-0.072	-0.072	0.000	0.000	0.000
38	A	40	GLY	0	0.054	0.016	29.722	0.004	0.004	0.000	0.000	0.000
39	A	41	LYS	1	0.758	0.892	32.755	0.041	0.041	0.000	0.000	0.000
40	A	42	PRO	0	0.030	0.005	33.547	-0.002	-0.002	0.000	0.000	0.000
41	A	43	PHE	0	0.037	0.006	30.091	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.891	-0.953	34.019	-0.022	-0.022	0.000	0.000	0.000
43	A	45	GLU	-1	-0.961	-0.973	36.334	-0.030	-0.030	0.000	0.000	0.000
44	A	46	ASN	0	-0.083	-0.055	30.302	-0.003	-0.003	0.000	0.000	0.000
45	A	47	PRO	0	0.074	0.042	30.944	0.000	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.006	-0.007	25.337	0.004	0.004	0.000	0.000	0.000
47	A	49	ALA	0	-0.003	-0.002	26.400	-0.002	-0.002	0.000	0.000	0.000
48	A	50	GLN	0	-0.028	-0.022	27.537	0.003	0.003	0.000	0.000	0.000
49	A	51	SER	0	-0.006	-0.012	24.563	0.005	0.005	0.000	0.000	0.000
50	A	52	LEU	0	-0.008	-0.012	21.166	0.000	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.043	-0.017	23.649	0.001	0.001	0.000	0.000	0.000
52	A	54	GLU	-1	-0.963	-0.977	25.877	-0.001	-0.001	0.000	0.000	0.000
53	A	55	GLU	-1	-0.862	-0.886	19.800	-0.017	-0.017	0.000	0.000	0.000
54	A	56	GLY	0	-0.045	-0.014	21.106	0.002	0.002	0.000	0.000	0.000
55	A	57	ILE	0	-0.071	-0.030	18.424	-0.010	-0.010	0.000	0.000	0.000
56	A	58	LYS	1	0.893	0.945	22.173	0.069	0.069	0.000	0.000	0.000
57	A	59	VAL	0	0.029	0.016	24.476	-0.010	-0.010	0.000	0.000	0.000
58	A	60	VAL	0	-0.058	-0.029	27.107	0.005	0.005	0.000	0.000	0.000
59	A	61	CYS	0	0.019	0.011	29.956	-0.006	-0.006	0.000	0.000	0.000
60	A	62	GLY	0	0.007	0.023	32.281	0.004	0.004	0.000	0.000	0.000
61	A	63	SER	0	-0.035	-0.026	34.031	0.000	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.035	-0.024	30.878	-0.001	-0.001	0.000	0.000	0.000
63	A	65	PRO	0	0.056	0.040	31.475	0.000	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.091	0.014	31.839	-0.005	-0.005	0.000	0.000	0.000
65	A	67	GLU	-1	-0.906	-0.950	31.889	-0.061	-0.061	0.000	0.000	0.000
66	A	68	LEU	0	-0.002	0.015	27.179	-0.001	-0.001	0.000	0.000	0.000
67	A	69	LEU	0	-0.038	-0.036	26.081	-0.006	-0.006	0.000	0.000	0.000
68	A	70	ASP	-1	-0.880	-0.936	28.389	-0.077	-0.077	0.000	0.000	0.000
69	A	71	GLU	-1	-0.881	-0.914	25.962	-0.079	-0.079	0.000	0.000	0.000
70	A	72	ASP	-1	-0.925	-0.958	21.840	-0.140	-0.140	0.000	0.000	0.000
71	A	73	PHE	0	-0.057	-0.029	21.044	-0.009	-0.009	0.000	0.000	0.000
72	A	74	CYS	0	0.019	0.002	17.322	-0.001	-0.001	0.000	0.000	0.000
73	A	75	TYR	0	0.012	0.019	14.373	-0.032	-0.032	0.000	0.000	0.000
74	A	76	MET	0	-0.005	0.009	19.036	0.024	0.024	0.000	0.000	0.000
75	A	77	ILE	0	0.003	0.014	16.396	-0.014	-0.014	0.000	0.000	0.000
76	A	78	LYS	1	0.808	0.893	20.302	0.148	0.148	0.000	0.000	0.000
77	A	79	ASN	0	0.063	0.021	23.316	-0.012	-0.012	0.000	0.000	0.000
78	A	80	PRO	0	0.002	0.012	23.665	0.005	0.005	0.000	0.000	0.000
79	A	81	GLY	0	0.028	0.014	26.194	0.003	0.003	0.000	0.000	0.000
80	A	82	ILE	0	-0.054	-0.018	27.624	0.008	0.008	0.000	0.000	0.000
81	A	83	PRO	0	0.059	0.038	30.055	-0.007	-0.007	0.000	0.000	0.000
82	A	84	TYR	0	0.043	-0.019	25.513	0.001	0.001	0.000	0.000	0.000
83	A	85	ASN	0	-0.029	0.005	31.864	-0.003	-0.003	0.000	0.000	0.000
84	A	86	ASN	0	0.046	0.016	31.700	0.001	0.001	0.000	0.000	0.000
85	A	87	PRO	0	0.061	0.023	32.911	-0.005	-0.005	0.000	0.000	0.000
86	A	88	MET	0	0.011	0.024	28.525	-0.001	-0.001	0.000	0.000	0.000
87	A	89	VAL	0	0.014	0.013	27.949	-0.007	-0.007	0.000	0.000	0.000
88	A	90	LYS	1	0.944	0.979	29.397	0.068	0.068	0.000	0.000	0.000
89	A	91	LYS	1	0.870	0.930	30.767	0.076	0.076	0.000	0.000	0.000
90	A	92	ALA	0	0.026	0.012	25.696	-0.002	-0.002	0.000	0.000	0.000
91	A	93	LEU	0	0.005	0.009	26.640	-0.006	-0.006	0.000	0.000	0.000
92	A	94	GLU	-1	-0.897	-0.932	28.568	-0.082	-0.082	0.000	0.000	0.000
93	A	95	LYS	1	0.850	0.928	27.650	0.091	0.091	0.000	0.000	0.000
94	A	96	GLN	0	-0.025	-0.004	25.626	-0.007	-0.007	0.000	0.000	0.000
95	A	97	ILE	0	0.020	0.034	21.868	-0.013	-0.013	0.000	0.000	0.000
96	A	98	PRO	0	-0.038	-0.019	19.108	0.008	0.008	0.000	0.000	0.000
97	A	99	VAL	0	0.017	0.012	21.172	-0.003	-0.003	0.000	0.000	0.000
98	A	100	LEU	0	-0.001	0.005	16.373	0.000	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.029	-0.017	20.031	0.016	0.016	0.000	0.000	0.000
100	A	102	GLU	-1	-0.749	-0.832	16.736	-0.216	-0.216	0.000	0.000	0.000
101	A	103	VAL	0	0.034	0.011	16.091	-0.028	-0.028	0.000	0.000	0.000
102	A	104	GLU	-1	-0.696	-0.811	14.923	-0.431	-0.431	0.000	0.000	0.000
103	A	105	LEU	0	-0.038	-0.015	11.127	-0.068	-0.068	0.000	0.000	0.000
104	A	106	ALA	0	0.018	-0.005	11.313	-0.096	-0.096	0.000	0.000	0.000
105	A	107	TYR	0	0.024	0.019	11.521	-0.025	-0.025	0.000	0.000	0.000
106	A	108	LEU	0	-0.067	-0.033	9.252	-0.054	-0.054	0.000	0.000	0.000
107	A	109	VAL	0	-0.041	-0.031	6.625	-0.392	-0.392	0.000	0.000	0.000
108	A	110	SER	0	-0.041	-0.003	7.298	0.139	0.139	0.000	0.000	0.000
109	A	111	GLU	-1	-0.910	-0.941	7.733	-0.121	-0.121	0.000	0.000	0.000
110	A	112	SER	0	-0.061	-0.039	9.508	0.068	0.068	0.000	0.000	0.000
111	A	113	GLN	0	-0.012	-0.012	13.328	-0.048	-0.048	0.000	0.000	0.000
112	A	114	LEU	0	-0.001	0.004	16.065	0.008	0.008	0.000	0.000	0.000
113	A	115	ILE	0	0.024	0.005	17.804	0.006	0.006	0.000	0.000	0.000
114	A	116	GLY	0	-0.003	0.004	21.583	-0.003	-0.003	0.000	0.000	0.000
115	A	117	ILE	0	-0.009	-0.005	22.961	0.008	0.008	0.000	0.000	0.000
116	A	118	THR	0	0.019	-0.024	26.547	0.000	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.059	0.023	28.593	0.005	0.005	0.000	0.000	0.000
118	A	120	SER	0	-0.032	0.008	32.290	-0.001	-0.001	0.000	0.000	0.000
119	A	121	ASN	0	0.024	0.024	35.235	0.002	0.002	0.000	0.000	0.000
120	A	122	GLY	0	0.069	0.036	35.336	-0.001	-0.001	0.000	0.000	0.000
121	A	123	LYS	1	0.795	0.921	29.195	0.076	0.076	0.000	0.000	0.000
122	A	124	THR	0	0.019	-0.009	30.400	0.000	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.031	-0.026	31.269	0.001	0.001	0.000	0.000	0.000
124	A	126	THR	0	0.015	0.013	30.387	0.003	0.003	0.000	0.000	0.000
125	A	127	THR	0	-0.005	-0.016	25.743	-0.002	-0.002	0.000	0.000	0.000
126	A	128	THR	0	-0.005	0.001	27.966	0.001	0.001	0.000	0.000	0.000
127	A	129	MET	0	-0.025	-0.005	29.954	0.003	0.003	0.000	0.000	0.000
128	A	130	ILE	0	0.014	0.005	26.148	0.003	0.003	0.000	0.000	0.000
129	A	131	ALA	0	0.025	0.013	25.711	0.002	0.002	0.000	0.000	0.000
130	A	132	GLU	-1	-0.819	-0.873	26.906	-0.020	-0.020	0.000	0.000	0.000
131	A	133	VAL	0	0.020	0.008	30.060	0.005	0.005	0.000	0.000	0.000
132	A	134	LEU	0	-0.015	-0.016	23.573	0.003	0.003	0.000	0.000	0.000
133	A	135	ASN	0	0.012	0.016	25.227	0.010	0.010	0.000	0.000	0.000
134	A	136	ALA	0	-0.002	0.022	27.529	0.006	0.006	0.000	0.000	0.000
135	A	137	GLY	0	-0.034	-0.011	29.549	0.004	0.004	0.000	0.000	0.000
136	A	138	GLY	0	-0.042	-0.013	27.434	0.002	0.002	0.000	0.000	0.000
137	A	139	GLN	0	-0.054	-0.034	23.132	-0.002	-0.002	0.000	0.000	0.000
138	A	140	ARG	1	0.851	0.911	17.540	-0.032	-0.032	0.000	0.000	0.000
139	A	141	GLY	0	-0.005	0.008	20.780	-0.009	-0.009	0.000	0.000	0.000
140	A	142	LEU	0	-0.015	-0.007	17.405	0.007	0.007	0.000	0.000	0.000
141	A	143	LEU	0	0.017	0.013	20.957	-0.017	-0.017	0.000	0.000	0.000
142	A	144	ALA	0	0.037	0.018	19.050	0.001	0.001	0.000	0.000	0.000
143	A	145	GLY	0	0.023	0.025	20.774	-0.002	-0.002	0.000	0.000	0.000
144	A	146	ASN	0	-0.074	-0.061	21.898	0.004	0.004	0.000	0.000	0.000
145	A	147	ILE	0	0.000	0.005	24.982	0.009	0.009	0.000	0.000	0.000
146	A	148	GLY	0	-0.026	0.003	23.982	-0.008	-0.008	0.000	0.000	0.000
147	A	149	PHE	0	0.027	0.010	20.552	0.009	0.009	0.000	0.000	0.000
148	A	150	PRO	0	0.006	0.008	19.514	-0.011	-0.011	0.000	0.000	0.000
149	A	151	ALA	0	0.045	0.002	16.748	0.003	0.003	0.000	0.000	0.000
150	A	152	SER	0	-0.074	-0.098	14.191	-0.004	-0.004	0.000	0.000	0.000
151	A	153	GLU	-1	-0.911	-0.964	14.224	-0.061	-0.061	0.000	0.000	0.000
152	A	154	VAL	0	-0.020	-0.016	15.602	0.016	0.016	0.000	0.000	0.000
153	A	155	VAL	0	-0.020	-0.003	10.534	0.023	0.023	0.000	0.000	0.000
154	A	156	GLN	0	-0.091	-0.058	10.883	0.043	0.043	0.000	0.000	0.000
155	A	157	ALA	0	-0.042	-0.010	11.971	0.058	0.058	0.000	0.000	0.000
156	A	158	ALA	0	-0.049	-0.002	13.551	0.028	0.028	0.000	0.000	0.000
157	A	159	ASN	0	0.080	0.025	11.587	0.000	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.777	-0.890	11.338	0.063	0.063	0.000	0.000	0.000
159	A	161	LYS	1	0.748	0.872	13.051	-0.099	-0.099	0.000	0.000	0.000
160	A	162	ASP	-1	-0.831	-0.879	15.744	0.009	0.009	0.000	0.000	0.000
161	A	163	THR	0	-0.015	-0.020	16.610	-0.022	-0.022	0.000	0.000	0.000
162	A	164	LEU	0	0.001	0.006	14.241	0.012	0.012	0.000	0.000	0.000
163	A	165	VAL	0	-0.010	-0.008	18.716	-0.007	-0.007	0.000	0.000	0.000
164	A	166	MET	0	0.005	-0.004	16.692	0.001	0.001	0.000	0.000	0.000
165	A	167	GLU	-1	-0.716	-0.811	22.058	-0.075	-0.075	0.000	0.000	0.000
166	A	168	LEU	0	0.017	0.000	20.920	-0.007	-0.007	0.000	0.000	0.000
167	A	169	SER	0	0.004	-0.006	25.040	0.007	0.007	0.000	0.000	0.000
168	A	170	SER	0	-0.013	-0.040	26.506	-0.008	-0.008	0.000	0.000	0.000
169	A	171	PHE	0	-0.002	-0.001	27.975	-0.006	-0.006	0.000	0.000	0.000
170	A	172	GLN	0	0.061	0.029	22.535	-0.003	-0.003	0.000	0.000	0.000
171	A	173	LEU	0	0.014	0.029	22.652	-0.016	-0.016	0.000	0.000	0.000
172	A	174	MET	0	-0.021	0.012	24.594	-0.003	-0.003	0.000	0.000	0.000
173	A	175	GLY	0	-0.035	-0.003	22.517	0.001	0.001	0.000	0.000	0.000
174	A	176	VAL	0	-0.024	0.005	19.171	-0.024	-0.024	0.000	0.000	0.000
175	A	177	LYS	1	0.899	0.944	17.467	0.271	0.271	0.000	0.000	0.000
176	A	178	GLU	-1	-0.877	-0.960	13.748	-0.392	-0.392	0.000	0.000	0.000
177	A	179	PHE	0	-0.018	0.007	16.088	0.011	0.011	0.000	0.000	0.000
178	A	180	ARG	1	0.915	0.967	16.067	0.273	0.273	0.000	0.000	0.000
179	A	181	PRO	0	0.022	0.019	16.897	-0.011	-0.011	0.000	0.000	0.000
180	A	182	HIS	0	-0.048	-0.014	18.601	0.013	0.013	0.000	0.000	0.000
181	A	183	ILE	0	-0.006	0.001	20.164	0.016	0.016	0.000	0.000	0.000
182	A	184	ALA	0	-0.002	-0.001	22.970	-0.008	-0.008	0.000	0.000	0.000
183	A	185	VAL	0	0.032	0.016	25.083	0.009	0.009	0.000	0.000	0.000
184	A	186	ILE	0	-0.031	-0.007	28.401	-0.005	-0.005	0.000	0.000	0.000
185	A	187	THR	0	0.024	-0.001	30.993	0.003	0.003	0.000	0.000	0.000
186	A	188	ASN	0	0.020	0.002	33.760	0.003	0.003	0.000	0.000	0.000
187	A	189	LEU	0	-0.033	-0.011	33.243	-0.005	-0.005	0.000	0.000	0.000
188	A	190	MET	0	0.002	0.012	37.071	0.004	0.004	0.000	0.000	0.000
189	A	191	PRO	0	0.021	0.009	38.723	-0.003	-0.003	0.000	0.000	0.000
190	A	192	THR	0	-0.009	-0.016	36.673	0.004	0.004	0.000	0.000	0.000
191	A	193	HIS	0	-0.029	-0.001	34.236	-0.002	-0.002	0.000	0.000	0.000
192	A	194	LEU	0	-0.004	-0.004	36.563	-0.003	-0.003	0.000	0.000	0.000
193	A	195	ASP	-1	-0.849	-0.913	38.018	-0.062	-0.062	0.000	0.000	0.000
194	A	196	TYR	0	-0.049	-0.024	28.962	-0.003	-0.003	0.000	0.000	0.000
195	A	197	HIS	0	-0.009	-0.013	30.639	-0.003	-0.003	0.000	0.000	0.000
196	A	198	GLY	0	0.038	0.034	35.553	-0.002	-0.002	0.000	0.000	0.000
197	A	199	SER	0	-0.016	-0.025	38.618	0.002	0.002	0.000	0.000	0.000
198	A	200	PHE	0	0.011	-0.008	37.966	-0.004	-0.004	0.000	0.000	0.000
199	A	201	GLU	-1	-0.773	-0.884	37.298	-0.064	-0.064	0.000	0.000	0.000
200	A	202	ASP	-1	-0.868	-0.920	34.728	-0.087	-0.087	0.000	0.000	0.000
201	A	203	TYR	0	0.005	-0.002	33.164	-0.009	-0.009	0.000	0.000	0.000
202	A	204	VAL	0	-0.036	-0.019	32.599	-0.006	-0.006	0.000	0.000	0.000
203	A	205	ALA	0	0.005	0.005	31.708	-0.005	-0.005	0.000	0.000	0.000
204	A	206	ALA	0	0.013	0.014	28.871	-0.010	-0.010	0.000	0.000	0.000
205	A	207	LYS	1	0.844	0.901	27.532	0.081	0.081	0.000	0.000	0.000
206	A	208	TRP	0	-0.002	-0.002	27.502	-0.006	-0.006	0.000	0.000	0.000
207	A	209	ASN	0	0.056	0.026	24.167	-0.004	-0.004	0.000	0.000	0.000
208	A	210	ILE	0	-0.043	-0.012	23.074	-0.018	-0.018	0.000	0.000	0.000
209	A	211	GLN	0	0.020	0.016	22.706	-0.007	-0.007	0.000	0.000	0.000
210	A	212	ASN	0	-0.039	0.005	22.481	0.015	0.015	0.000	0.000	0.000
211	A	213	GLN	0	-0.037	-0.026	18.132	0.016	0.016	0.000	0.000	0.000
212	A	214	MET	0	-0.115	-0.015	20.008	-0.004	-0.004	0.000	0.000	0.000
213	A	215	SER	0	0.018	0.002	21.477	0.011	0.011	0.000	0.000	0.000
214	A	216	SER	0	0.067	0.040	23.219	0.003	0.003	0.000	0.000	0.000
215	A	217	SER	0	-0.065	-0.016	21.993	0.008	0.008	0.000	0.000	0.000
216	A	218	ASP	-1	-0.700	-0.806	20.434	-0.167	-0.167	0.000	0.000	0.000
217	A	219	PHE	0	0.013	0.000	23.328	0.009	0.009	0.000	0.000	0.000
218	A	220	LEU	0	-0.003	-0.002	25.788	-0.006	-0.006	0.000	0.000	0.000
219	A	221	VAL	0	0.006	0.005	28.028	0.007	0.007	0.000	0.000	0.000
220	A	222	LEU	0	-0.013	-0.015	30.661	-0.003	-0.003	0.000	0.000	0.000
221	A	223	ASN	0	0.043	0.013	33.553	0.007	0.007	0.000	0.000	0.000
222	A	224	PHE	0	0.005	-0.013	36.060	0.000	0.000	0.000	0.000	0.000
223	A	225	ASN	0	0.053	0.045	39.584	0.003	0.003	0.000	0.000	0.000
224	A	226	GLN	0	-0.022	-0.010	38.751	-0.001	-0.001	0.000	0.000	0.000
225	A	227	GLY	0	0.053	0.024	40.575	-0.002	-0.002	0.000	0.000	0.000
226	A	228	ILE	0	0.043	0.004	37.708	-0.001	-0.001	0.000	0.000	0.000
227	A	229	SER	0	0.020	0.002	36.278	-0.005	-0.005	0.000	0.000	0.000
228	A	230	LYS	1	0.917	0.983	36.381	0.041	0.041	0.000	0.000	0.000
229	A	231	GLU	-1	-0.845	-0.911	38.423	-0.054	-0.054	0.000	0.000	0.000
230	A	232	LEU	0	0.023	0.021	33.311	-0.002	-0.002	0.000	0.000	0.000
231	A	233	ALA	0	0.017	0.005	33.359	-0.005	-0.005	0.000	0.000	0.000
232	A	234	LYS	1	0.836	0.933	33.654	0.052	0.052	0.000	0.000	0.000
233	A	235	THR	0	-0.054	-0.009	32.763	-0.003	-0.003	0.000	0.000	0.000
234	A	236	THR	0	-0.007	0.006	27.595	-0.007	-0.007	0.000	0.000	0.000
235	A	237	LYS	1	0.952	0.971	25.227	0.143	0.143	0.000	0.000	0.000
236	A	238	ALA	0	0.009	0.034	25.791	0.004	0.004	0.000	0.000	0.000
237	A	239	THR	0	0.008	-0.005	26.978	0.011	0.011	0.000	0.000	0.000
238	A	240	ILE	0	-0.060	-0.017	29.058	-0.002	-0.002	0.000	0.000	0.000
239	A	241	VAL	0	0.029	0.015	30.048	0.006	0.006	0.000	0.000	0.000
240	A	242	PRO	0	-0.039	0.000	32.603	-0.002	-0.002	0.000	0.000	0.000
241	A	243	PHE	0	0.048	0.010	33.986	0.003	0.003	0.000	0.000	0.000
242	A	244	SER	0	-0.028	-0.033	37.398	-0.001	-0.001	0.000	0.000	0.000
243	A	245	THR	0	0.013	-0.002	41.058	0.001	0.001	0.000	0.000	0.000
244	A	246	THR	0	-0.019	0.002	44.079	0.002	0.002	0.000	0.000	0.000
245	A	247	GLU	-1	-0.859	-0.910	44.482	-0.035	-0.035	0.000	0.000	0.000
246	A	248	LYS	1	0.941	0.995	43.635	0.026	0.026	0.000	0.000	0.000
247	A	249	VAL	0	0.002	0.005	39.015	-0.001	-0.001	0.000	0.000	0.000
248	A	250	ASP	-1	-0.886	-0.929	36.933	-0.041	-0.041	0.000	0.000	0.000
249	A	251	GLY	0	0.055	0.003	35.740	-0.004	-0.004	0.000	0.000	0.000
250	A	252	ALA	0	-0.028	0.006	35.940	0.003	0.003	0.000	0.000	0.000
251	A	253	TYR	0	-0.074	-0.055	37.779	-0.001	-0.001	0.000	0.000	0.000
252	A	254	VAL	0	0.047	0.036	41.409	0.002	0.002	0.000	0.000	0.000
253	A	255	GLN	0	0.008	0.031	44.604	-0.002	-0.002	0.000	0.000	0.000
254	A	256	ASP	-1	-0.872	-0.920	47.365	-0.018	-0.018	0.000	0.000	0.000
255	A	257	LYS	1	0.934	0.947	48.910	0.019	0.019	0.000	0.000	0.000
256	A	258	GLN	0	0.028	0.044	45.651	0.001	0.001	0.000	0.000	0.000
257	A	259	LEU	0	0.012	0.003	40.165	-0.002	-0.002	0.000	0.000	0.000
258	A	260	PHE	0	0.026	0.009	41.305	0.002	0.002	0.000	0.000	0.000
259	A	261	TYR	0	0.037	0.014	32.093	-0.003	-0.003	0.000	0.000	0.000
260	A	262	LYS	1	0.874	0.959	33.144	0.048	0.048	0.000	0.000	0.000
261	A	263	GLY	0	-0.036	-0.019	38.980	0.001	0.001	0.000	0.000	0.000
262	A	264	GLU	-1	-0.823	-0.857	36.995	-0.020	-0.020	0.000	0.000	0.000
263	A	265	ASN	0	-0.033	-0.025	40.924	-0.002	-0.002	0.000	0.000	0.000
264	A	266	ILE	0	0.010	0.011	37.614	0.001	0.001	0.000	0.000	0.000
265	A	267	MET	0	0.014	0.008	40.313	0.001	0.001	0.000	0.000	0.000
266	A	268	SER	0	-0.030	-0.014	42.998	-0.001	-0.001	0.000	0.000	0.000
267	A	269	VAL	0	-0.037	-0.035	44.625	-0.001	-0.001	0.000	0.000	0.000
268	A	270	ASP	-1	-0.983	-1.002	45.423	-0.018	-0.018	0.000	0.000	0.000
269	A	271	ASP	-1	-0.753	-0.846	44.921	-0.014	-0.014	0.000	0.000	0.000
270	A	272	ILE	0	-0.097	-0.028	40.278	0.000	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.089	0.058	41.240	0.001	0.001	0.000	0.000	0.000
272	A	274	VAL	0	-0.050	-0.007	39.443	0.000	0.000	0.000	0.000	0.000
273	A	275	PRO	0	0.058	0.042	42.599	-0.001	-0.001	0.000	0.000	0.000
274	A	276	GLY	0	0.034	-0.001	44.070	-0.002	-0.002	0.000	0.000	0.000
275	A	277	SER	0	0.044	0.004	43.993	-0.001	-0.001	0.000	0.000	0.000
276	A	278	HIS	0	0.072	0.047	40.294	-0.001	-0.001	0.000	0.000	0.000
277	A	279	ASN	0	0.058	0.015	39.220	-0.006	-0.006	0.000	0.000	0.000
278	A	280	VAL	0	0.034	0.034	39.594	0.000	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.918	-0.954	38.680	-0.043	-0.043	0.000	0.000	0.000
280	A	282	ASN	0	-0.028	-0.004	35.478	-0.005	-0.005	0.000	0.000	0.000
281	A	283	ALA	0	0.070	0.045	34.934	-0.002	-0.002	0.000	0.000	0.000
282	A	284	LEU	0	-0.025	-0.011	35.917	0.000	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.016	-0.004	32.381	-0.001	-0.001	0.000	0.000	0.000
284	A	286	THR	0	0.032	-0.005	31.276	-0.004	-0.004	0.000	0.000	0.000
285	A	287	ILE	0	-0.015	0.002	31.553	0.000	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.023	-0.016	32.140	0.001	0.001	0.000	0.000	0.000
287	A	289	VAL	0	-0.002	0.003	26.304	-0.002	-0.002	0.000	0.000	0.000
288	A	290	ALA	0	0.021	0.007	27.883	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.832	0.900	29.364	0.028	0.028	0.000	0.000	0.000
290	A	292	LEU	0	-0.056	-0.022	26.868	0.002	0.002	0.000	0.000	0.000
291	A	293	ALA	0	-0.004	0.004	25.000	-0.002	-0.002	0.000	0.000	0.000
292	A	294	GLY	0	0.008	0.016	26.020	0.005	0.005	0.000	0.000	0.000
293	A	295	ILE	0	-0.053	-0.014	27.037	0.006	0.006	0.000	0.000	0.000
294	A	296	SER	0	0.018	0.023	30.383	-0.002	-0.002	0.000	0.000	0.000
295	A	297	ASN	0	0.041	-0.013	33.943	-0.004	-0.004	0.000	0.000	0.000
296	A	298	GLN	0	-0.057	-0.026	36.991	0.001	0.001	0.000	0.000	0.000
297	A	299	VAL	0	0.059	0.035	32.260	0.000	0.000	0.000	0.000	0.000
298	A	300	ILE	0	-0.004	0.008	32.868	-0.002	-0.002	0.000	0.000	0.000
299	A	301	ARG	1	0.870	0.932	35.362	0.011	0.011	0.000	0.000	0.000
300	A	302	GLU	-1	-0.810	-0.876	37.867	-0.009	-0.009	0.000	0.000	0.000
301	A	303	THR	0	-0.001	-0.006	33.082	0.001	0.001	0.000	0.000	0.000
302	A	304	LEU	0	-0.010	-0.022	34.675	-0.001	-0.001	0.000	0.000	0.000
303	A	305	SER	0	-0.011	0.009	37.852	-0.001	-0.001	0.000	0.000	0.000
304	A	306	ASN	0	-0.013	0.000	39.054	0.000	0.000	0.000	0.000	0.000
305	A	307	PHE	0	-0.042	-0.002	33.520	0.000	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.091	0.037	38.002	0.000	0.000	0.000	0.000	0.000
307	A	309	GLY	0	-0.059	-0.029	37.550	0.000	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.056	-0.016	33.238	0.000	0.000	0.000	0.000	0.000
309	A	311	LYS	1	0.916	0.945	30.570	0.020	0.020	0.000	0.000	0.000
310	A	312	HIS	0	-0.001	0.008	30.762	-0.003	-0.003	0.000	0.000	0.000
311	A	313	ARG	1	0.833	0.926	35.236	0.039	0.039	0.000	0.000	0.000
312	A	314	LEU	0	-0.043	-0.034	37.159	0.001	0.001	0.000	0.000	0.000
313	A	315	GLN	0	0.032	0.038	36.594	-0.001	-0.001	0.000	0.000	0.000
314	A	316	SER	0	0.019	0.017	39.922	0.002	0.002	0.000	0.000	0.000
315	A	317	LEU	0	-0.024	-0.004	39.200	0.000	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.031	0.030	42.769	0.002	0.002	0.000	0.000	0.000
317	A	319	LYS	1	0.902	0.940	46.352	0.009	0.009	0.000	0.000	0.000
318	A	320	VAL	0	0.047	0.044	47.742	0.001	0.001	0.000	0.000	0.000
319	A	321	HIS	0	-0.005	-0.020	50.505	-0.001	-0.001	0.000	0.000	0.000
320	A	322	GLY	0	0.006	-0.010	53.689	0.000	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.023	0.018	50.093	-0.001	-0.001	0.000	0.000	0.000
322	A	324	SER	0	-0.036	-0.035	48.617	0.001	0.001	0.000	0.000	0.000
323	A	325	PHE	0	0.025	0.030	44.127	-0.001	-0.001	0.000	0.000	0.000
324	A	326	TYR	0	-0.022	-0.028	43.033	0.000	0.000	0.000	0.000	0.000
325	A	327	ASN	0	0.023	0.005	35.478	-0.001	-0.001	0.000	0.000	0.000
326	A	328	ASP	-1	-0.747	-0.831	38.592	-0.034	-0.034	0.000	0.000	0.000
327	A	329	SER	0	0.043	0.006	33.948	-0.002	-0.002	0.000	0.000	0.000
328	A	330	LYS	1	0.889	0.967	31.221	0.055	0.055	0.000	0.000	0.000
329	A	331	SER	0	-0.045	-0.053	34.704	-0.005	-0.005	0.000	0.000	0.000
330	A	332	THR	0	-0.058	-0.032	32.996	0.002	0.002	0.000	0.000	0.000
331	A	333	ASN	0	-0.031	0.024	36.231	0.001	0.001	0.000	0.000	0.000
332	A	334	ILE	0	0.067	0.024	39.030	0.002	0.002	0.000	0.000	0.000
333	A	335	LEU	0	0.012	0.017	40.852	0.001	0.001	0.000	0.000	0.000
334	A	336	ALA	0	-0.015	-0.010	38.707	0.001	0.001	0.000	0.000	0.000
335	A	337	THR	0	0.067	0.029	40.820	0.001	0.001	0.000	0.000	0.000
336	A	338	GLN	0	-0.031	-0.010	43.244	0.000	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.907	0.969	41.950	0.039	0.039	0.000	0.000	0.000
338	A	340	ALA	0	0.036	0.052	42.549	0.001	0.001	0.000	0.000	0.000
339	A	341	LEU	0	0.033	0.015	44.551	0.002	0.002	0.000	0.000	0.000
340	A	342	SER	0	-0.039	0.001	47.402	0.001	0.001	0.000	0.000	0.000
341	A	343	GLY	0	-0.009	0.010	48.522	0.001	0.001	0.000	0.000	0.000
342	A	344	PHE	0	-0.064	-0.029	46.147	0.001	0.001	0.000	0.000	0.000
343	A	345	ASP	-1	-0.729	-0.840	51.565	-0.014	-0.014	0.000	0.000	0.000
344	A	346	ASN	0	0.067	0.037	52.480	0.000	0.000	0.000	0.000	0.000
345	A	347	THR	0	-0.074	-0.044	54.331	0.001	0.001	0.000	0.000	0.000
346	A	348	LYS	1	0.859	0.929	54.384	0.013	0.013	0.000	0.000	0.000
347	A	349	VAL	0	-0.010	0.005	49.288	0.000	0.000	0.000	0.000	0.000
348	A	350	ILE	0	-0.031	-0.004	49.294	0.000	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.023	-0.009	44.871	0.000	0.000	0.000	0.000	0.000
350	A	352	ILE	0	-0.004	0.001	42.490	0.001	0.001	0.000	0.000	0.000
351	A	353	ALA	0	-0.001	-0.013	42.480	-0.002	-0.002	0.000	0.000	0.000
352	A	354	GLY	0	0.030	0.019	41.852	0.002	0.002	0.000	0.000	0.000
353	A	355	GLY	0	-0.007	-0.013	37.788	0.000	0.000	0.000	0.000	0.000
354	A	356	LEU	0	-0.022	0.009	33.199	0.001	0.001	0.000	0.000	0.000
355	A	357	ASP	-1	-0.776	-0.863	36.448	-0.032	-0.032	0.000	0.000	0.000
356	A	358	ARG	1	0.897	0.939	32.548	0.054	0.054	0.000	0.000	0.000
357	A	359	GLY	0	0.026	0.030	38.191	-0.002	-0.002	0.000	0.000	0.000
358	A	360	ASN	0	-0.071	-0.012	40.958	0.000	0.000	0.000	0.000	0.000
359	A	361	GLU	-1	-0.743	-0.842	43.609	-0.024	-0.024	0.000	0.000	0.000
360	A	362	PHE	0	0.007	-0.012	41.975	-0.002	-0.002	0.000	0.000	0.000
361	A	363	ASP	-1	-0.810	-0.914	47.472	-0.023	-0.023	0.000	0.000	0.000
362	A	364	GLU	-1	-0.932	-0.948	45.354	-0.034	-0.034	0.000	0.000	0.000
363	A	365	LEU	0	0.042	0.024	45.593	0.000	0.000	0.000	0.000	0.000
364	A	366	ILE	0	-0.030	-0.002	49.045	0.001	0.001	0.000	0.000	0.000
365	A	367	PRO	0	-0.025	0.000	52.133	0.001	0.001	0.000	0.000	0.000
366	A	368	ASP	-1	-0.765	-0.876	49.669	-0.026	-0.026	0.000	0.000	0.000
367	A	369	ILE	0	0.002	0.014	49.192	0.001	0.001	0.000	0.000	0.000
368	A	370	THR	0	-0.018	-0.015	52.028	0.001	0.001	0.000	0.000	0.000
369	A	371	GLY	0	0.000	-0.005	55.835	0.000	0.000	0.000	0.000	0.000
370	A	372	LEU	0	-0.013	0.006	50.198	0.001	0.001	0.000	0.000	0.000
371	A	373	LYS	1	0.899	0.971	54.561	0.010	0.010	0.000	0.000	0.000
372	A	374	HIS	0	-0.006	0.002	51.906	0.001	0.001	0.000	0.000	0.000
373	A	375	MET	0	0.008	0.011	48.138	-0.001	-0.001	0.000	0.000	0.000
374	A	376	VAL	0	-0.019	0.002	46.551	0.001	0.001	0.000	0.000	0.000
375	A	377	VAL	0	-0.033	-0.016	45.575	-0.001	-0.001	0.000	0.000	0.000
376	A	378	LEU	0	-0.004	0.002	39.352	0.002	0.002	0.000	0.000	0.000
377	A	379	GLY	0	0.063	0.022	39.687	-0.002	-0.002	0.000	0.000	0.000
378	A	380	GLU	-1	-0.714	-0.831	37.358	-0.032	-0.032	0.000	0.000	0.000
379	A	381	SER	0	-0.069	-0.042	40.371	0.002	0.002	0.000	0.000	0.000
380	A	382	ALA	0	0.064	0.032	42.417	0.000	0.000	0.000	0.000	0.000
381	A	383	SER	0	-0.003	-0.022	45.090	0.001	0.001	0.000	0.000	0.000
382	A	384	ARG	1	0.804	0.890	43.420	0.029	0.029	0.000	0.000	0.000
383	A	385	VAL	0	0.056	0.038	44.155	0.000	0.000	0.000	0.000	0.000
384	A	386	LYS	1	0.855	0.906	47.267	0.016	0.016	0.000	0.000	0.000
385	A	387	ARG	1	0.801	0.891	48.392	0.023	0.023	0.000	0.000	0.000
386	A	388	ALA	0	0.023	0.016	49.757	0.001	0.001	0.000	0.000	0.000
387	A	389	ALA	0	0.059	0.031	51.333	0.000	0.000	0.000	0.000	0.000
388	A	390	GLN	0	-0.025	0.003	52.949	0.001	0.001	0.000	0.000	0.000
389	A	391	LYS	1	0.810	0.888	54.403	0.022	0.022	0.000	0.000	0.000
390	A	392	ALA	0	0.015	0.021	54.476	0.000	0.000	0.000	0.000	0.000
391	A	393	GLY	0	-0.017	0.004	56.475	0.000	0.000	0.000	0.000	0.000
392	A	394	VAL	0	-0.059	-0.012	53.210	0.001	0.001	0.000	0.000	0.000
393	A	395	THR	0	-0.051	-0.044	55.683	0.000	0.000	0.000	0.000	0.000
394	A	396	TYR	0	-0.030	-0.044	51.372	-0.001	-0.001	0.000	0.000	0.000
395	A	397	SER	0	-0.046	-0.021	51.219	0.001	0.001	0.000	0.000	0.000
396	A	398	ASP	-1	-0.814	-0.881	48.093	-0.014	-0.014	0.000	0.000	0.000
397	A	399	ALA	0	-0.030	-0.018	44.809	0.001	0.001	0.000	0.000	0.000
398	A	400	LEU	0	-0.022	-0.027	42.702	-0.001	-0.001	0.000	0.000	0.000
399	A	401	ASP	-1	-0.837	-0.922	38.529	-0.009	-0.009	0.000	0.000	0.000
400	A	402	VAL	0	0.042	0.006	37.871	0.000	0.000	0.000	0.000	0.000
401	A	403	ARG	1	0.987	1.000	39.697	0.003	0.003	0.000	0.000	0.000
402	A	404	ASP	-1	-0.782	-0.869	41.321	-0.007	-0.007	0.000	0.000	0.000
403	A	405	ALA	0	0.001	-0.014	43.327	0.000	0.000	0.000	0.000	0.000
404	A	406	VAL	0	-0.015	0.000	42.074	0.000	0.000	0.000	0.000	0.000
405	A	407	HIS	0	0.023	0.018	44.568	0.000	0.000	0.000	0.000	0.000
406	A	408	LYS	1	0.803	0.902	47.536	0.008	0.008	0.000	0.000	0.000
407	A	409	ALA	0	0.026	0.000	47.907	0.000	0.000	0.000	0.000	0.000
408	A	410	TYR	0	0.044	0.012	48.973	0.000	0.000	0.000	0.000	0.000
409	A	411	GLU	-1	-0.923	-0.954	50.747	-0.003	-0.003	0.000	0.000	0.000
410	A	412	VAL	0	-0.086	-0.024	52.878	0.000	0.000	0.000	0.000	0.000
411	A	413	ALA	0	-0.046	-0.006	52.478	0.000	0.000	0.000	0.000	0.000
412	A	414	GLN	0	-0.068	-0.028	54.595	0.001	0.001	0.000	0.000	0.000
413	A	415	GLN	0	0.046	0.001	56.018	-0.001	-0.001	0.000	0.000	0.000
414	A	416	GLY	0	-0.040	-0.017	55.716	0.000	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.758	-0.855	53.476	-0.011	-0.011	0.000	0.000	0.000
416	A	418	VAL	0	-0.035	-0.023	48.313	0.000	0.000	0.000	0.000	0.000
417	A	419	ILE	0	0.017	0.025	45.573	0.000	0.000	0.000	0.000	0.000
418	A	420	LEU	0	-0.003	0.000	43.464	0.000	0.000	0.000	0.000	0.000
419	A	421	LEU	0	0.004	0.018	37.870	0.000	0.000	0.000	0.000	0.000
420	A	422	SER	0	0.009	-0.014	40.649	-0.002	-0.002	0.000	0.000	0.000
421	A	423	PRO	0	0.042	0.011	37.768	0.000	0.000	0.000	0.000	0.000
422	A	424	ALA	0	0.044	0.050	40.208	0.001	0.001	0.000	0.000	0.000
423	A	425	ASN	0	-0.046	-0.016	37.988	-0.002	-0.002	0.000	0.000	0.000
424	A	426	ALA	0	0.052	0.012	32.400	0.000	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.003	-0.013	30.850	0.002	0.002	0.000	0.000	0.000
426	A	428	TRP	0	-0.032	-0.022	28.390	0.001	0.001	0.000	0.000	0.000
427	A	429	ASP	-1	-0.767	-0.862	31.219	-0.028	-0.028	0.000	0.000	0.000
428	A	430	MET	0	-0.040	0.013	33.690	0.002	0.002	0.000	0.000	0.000
429	A	431	TYR	0	-0.007	-0.023	30.904	0.001	0.001	0.000	0.000	0.000
430	A	432	LYS	1	0.940	0.964	23.847	0.028	0.028	0.000	0.000	0.000
431	A	433	ASN	0	0.013	0.013	24.731	-0.003	-0.003	0.000	0.000	0.000
432	A	434	PHE	0	0.036	-0.002	28.276	0.006	0.006	0.000	0.000	0.000
433	A	435	GLU	-1	-0.682	-0.814	27.257	-0.052	-0.052	0.000	0.000	0.000
434	A	436	VAL	0	0.008	0.017	27.453	0.005	0.005	0.000	0.000	0.000
435	A	437	ARG	1	0.763	0.870	30.256	0.037	0.037	0.000	0.000	0.000
436	A	438	GLY	0	0.007	-0.011	33.262	0.002	0.002	0.000	0.000	0.000
437	A	439	ASP	-1	-0.798	-0.906	30.388	-0.016	-0.016	0.000	0.000	0.000
438	A	440	GLU	-1	-0.720	-0.819	33.852	-0.008	-0.008	0.000	0.000	0.000
439	A	441	PHE	0	-0.061	-0.032	36.110	0.002	0.002	0.000	0.000	0.000
440	A	442	ILE	0	-0.043	-0.025	34.897	0.001	0.001	0.000	0.000	0.000
441	A	443	ASP	-1	-0.779	-0.863	35.053	-0.002	-0.002	0.000	0.000	0.000
442	A	444	THR	0	-0.020	-0.021	38.325	0.002	0.002	0.000	0.000	0.000
443	A	445	PHE	0	-0.015	0.004	41.490	0.001	0.001	0.000	0.000	0.000
444	A	446	GLU	-1	-0.912	-0.949	38.692	-0.002	-0.002	0.000	0.000	0.000
445	A	447	SER	0	-0.046	-0.012	42.292	0.001	0.001	0.000	0.000	0.000
446	A	448	LEU	0	-0.023	-0.012	43.896	0.001	0.001	0.000	0.000	0.000
447	A	449	ARG	1	0.809	0.906	41.895	0.002	0.002	0.000	0.000	0.000
448	A	450	GLY	0	-0.017	0.000	45.894	0.000	0.000	0.000	0.000	0.000
449	A	451	GLU	-2	-1.811	-1.885	42.160	0.006	0.006	0.000	0.000	0.000
450	A	452	SO4	-2	-1.634	-1.728	33.636	-0.117	-0.117	0.000	0.000	0.000
451	A	453	SO4	-2	-1.681	-1.825	36.854	-0.023	-0.023	0.000	0.000	0.000
452	A	454	CL-	-1	-0.886	-0.898	28.492	-0.062	-0.062	0.000	0.000	0.000
453	A	455	HOH	0	-0.020	-0.015	34.018	0.000	0.000	0.000	0.000	0.000
454	A	456	HOH	0	0.022	0.007	25.770	0.002	0.002	0.000	0.000	0.000
455	A	457	HOH	0	0.003	-0.001	22.825	0.002	0.002	0.000	0.000	0.000
456	A	458	HOH	0	0.004	-0.001	35.033	0.000	0.000	0.000	0.000	0.000
457	A	459	HOH	0	-0.022	-0.023	43.439	0.000	0.000	0.000	0.000	0.000
458	A	460	HOH	0	-0.009	-0.015	36.501	-0.002	-0.002	0.000	0.000	0.000
459	A	461	HOH	0	-0.025	-0.030	20.083	0.003	0.003	0.000	0.000	0.000
460	A	462	HOH	0	-0.017	-0.012	37.260	-0.001	-0.001	0.000	0.000	0.000
461	A	463	HOH	0	-0.028	-0.025	40.033	0.000	0.000	0.000	0.000	0.000
462	A	464	HOH	0	-0.012	-0.011	28.944	0.003	0.003	0.000	0.000	0.000
463	A	465	HOH	0	-0.012	-0.017	28.799	-0.003	-0.003	0.000	0.000	0.000
464	A	466	HOH	0	-0.008	-0.001	45.937	0.000	0.000	0.000	0.000	0.000
465	A	467	HOH	0	-0.039	-0.028	38.045	-0.001	-0.001	0.000	0.000	0.000
466	A	468	HOH	0	0.044	0.039	26.949	-0.002	-0.002	0.000	0.000	0.000
467	A	469	HOH	0	-0.038	-0.024	20.015	0.001	0.001	0.000	0.000	0.000
468	A	470	HOH	0	-0.071	-0.055	27.116	0.001	0.001	0.000	0.000	0.000
469	A	471	HOH	0	-0.008	-0.015	26.237	0.000	0.000	0.000	0.000	0.000
470	A	472	HOH	0	0.003	0.001	38.649	-0.001	-0.001	0.000	0.000	0.000
471	A	473	HOH	0	-0.018	-0.016	35.889	-0.001	-0.001	0.000	0.000	0.000
472	A	474	HOH	0	-0.005	0.004	20.047	-0.002	-0.002	0.000	0.000	0.000
473	A	475	HOH	0	0.008	0.002	42.670	0.000	0.000	0.000	0.000	0.000
474	A	476	HOH	0	0.039	0.021	39.264	0.000	0.000	0.000	0.000	0.000
475	A	477	HOH	0	0.049	0.027	28.955	-0.002	-0.002	0.000	0.000	0.000
476	A	478	HOH	0	-0.054	-0.052	38.931	0.001	0.001	0.000	0.000	0.000
477	A	479	HOH	0	0.012	0.001	27.237	-0.003	-0.003	0.000	0.000	0.000
478	A	480	HOH	0	0.044	0.016	37.466	-0.001	-0.001	0.000	0.000	0.000
479	A	481	HOH	0	-0.041	-0.030	45.447	0.000	0.000	0.000	0.000	0.000
480	A	482	HOH	0	-0.003	-0.005	31.486	0.001	0.001	0.000	0.000	0.000
481	A	483	HOH	0	-0.027	-0.032	43.066	0.000	0.000	0.000	0.000	0.000
482	A	484	HOH	0	-0.041	-0.029	32.414	0.001	0.001	0.000	0.000	0.000
483	A	485	HOH	0	0.001	0.006	23.813	0.007	0.007	0.000	0.000	0.000
484	A	486	HOH	0	-0.002	-0.010	32.760	-0.001	-0.001	0.000	0.000	0.000
485	A	487	HOH	0	-0.041	-0.037	44.943	0.000	0.000	0.000	0.000	0.000
486	A	488	HOH	0	0.017	-0.005	31.346	0.000	0.000	0.000	0.000	0.000
487	A	489	HOH	0	-0.014	-0.046	51.496	0.000	0.000	0.000	0.000	0.000
488	A	490	HOH	0	0.012	0.008	15.651	0.011	0.011	0.000	0.000	0.000
489	A	491	HOH	0	0.004	-0.003	23.216	-0.001	-0.001	0.000	0.000	0.000
490	A	492	HOH	0	0.021	0.016	43.652	-0.001	-0.001	0.000	0.000	0.000
491	A	493	HOH	0	-0.013	-0.013	40.150	0.000	0.000	0.000	0.000	0.000
492	A	494	HOH	0	0.010	0.011	38.910	0.000	0.000	0.000	0.000	0.000
493	A	495	HOH	0	0.009	0.016	32.694	-0.001	-0.001	0.000	0.000	0.000
494	A	496	HOH	0	0.028	0.019	40.874	0.000	0.000	0.000	0.000	0.000
495	A	497	HOH	0	-0.031	-0.022	30.985	0.001	0.001	0.000	0.000	0.000
496	A	498	HOH	0	0.038	0.024	33.971	-0.002	-0.002	0.000	0.000	0.000
497	A	499	HOH	0	0.011	0.020	37.447	0.000	0.000	0.000	0.000	0.000
498	A	500	HOH	0	0.025	0.015	23.435	-0.003	-0.003	0.000	0.000	0.000
499	A	501	HOH	0	-0.003	-0.003	52.619	0.000	0.000	0.000	0.000	0.000
500	A	502	HOH	0	-0.020	-0.021	31.680	-0.003	-0.003	0.000	0.000	0.000
501	A	503	HOH	0	-0.017	-0.011	17.639	-0.012	-0.012	0.000	0.000	0.000
502	A	504	HOH	0	-0.002	0.002	41.848	-0.001	-0.001	0.000	0.000	0.000
503	A	505	HOH	0	0.002	0.003	27.582	-0.001	-0.001	0.000	0.000	0.000
504	A	507	HOH	0	-0.045	-0.037	46.389	0.000	0.000	0.000	0.000	0.000
505	A	508	HOH	0	-0.034	-0.029	23.455	0.003	0.003	0.000	0.000	0.000
506	A	510	HOH	0	-0.005	-0.013	33.435	0.000	0.000	0.000	0.000	0.000
507	A	511	HOH	0	0.007	0.006	35.930	0.000	0.000	0.000	0.000	0.000
508	A	512	HOH	0	0.019	-0.001	39.632	-0.001	-0.001	0.000	0.000	0.000
509	A	513	HOH	0	-0.023	-0.017	28.552	0.000	0.000	0.000	0.000	0.000
510	A	514	HOH	0	0.021	0.012	30.057	-0.004	-0.004	0.000	0.000	0.000
511	A	515	HOH	0	-0.052	-0.039	28.998	0.001	0.001	0.000	0.000	0.000
512	A	516	HOH	0	-0.017	-0.024	45.764	0.001	0.001	0.000	0.000	0.000
513	A	517	HOH	0	-0.019	-0.020	42.790	-0.001	-0.001	0.000	0.000	0.000
514	A	518	HOH	0	0.002	-0.011	42.033	0.000	0.000	0.000	0.000	0.000
515	A	519	HOH	0	-0.011	-0.013	44.510	0.000	0.000	0.000	0.000	0.000
516	A	520	HOH	0	0.026	0.017	38.300	0.000	0.000	0.000	0.000	0.000
517	A	521	HOH	0	-0.035	-0.033	31.070	0.000	0.000	0.000	0.000	0.000
518	A	522	HOH	0	-0.011	-0.003	40.194	0.000	0.000	0.000	0.000	0.000
519	A	523	HOH	0	0.015	-0.003	20.759	0.010	0.010	0.000	0.000	0.000
520	A	524	HOH	0	0.035	0.010	30.815	0.001	0.001	0.000	0.000	0.000
521	A	525	HOH	0	-0.059	-0.036	42.360	0.001	0.001	0.000	0.000	0.000
522	A	526	HOH	0	-0.012	-0.013	24.875	0.006	0.006	0.000	0.000	0.000
523	A	527	HOH	0	-0.017	-0.022	48.975	0.000	0.000	0.000	0.000	0.000
524	A	528	HOH	0	-0.002	-0.013	29.342	-0.003	-0.003	0.000	0.000	0.000
525	A	530	HOH	0	-0.015	-0.015	31.472	0.001	0.001	0.000	0.000	0.000
526	A	531	HOH	0	0.010	0.010	52.109	0.000	0.000	0.000	0.000	0.000
527	A	532	HOH	0	-0.012	-0.011	26.857	0.002	0.002	0.000	0.000	0.000
528	A	533	HOH	0	-0.060	-0.047	58.495	0.000	0.000	0.000	0.000	0.000
529	A	534	HOH	0	0.016	0.016	32.827	-0.001	-0.001	0.000	0.000	0.000
530	A	535	HOH	0	0.006	0.002	21.343	-0.008	-0.008	0.000	0.000	0.000
531	A	536	HOH	0	-0.044	-0.029	27.020	0.003	0.003	0.000	0.000	0.000
532	A	537	HOH	0	0.001	0.003	29.405	-0.002	-0.002	0.000	0.000	0.000
533	A	539	HOH	0	-0.026	-0.015	33.228	0.001	0.001	0.000	0.000	0.000
534	A	541	HOH	0	-0.036	-0.040	47.552	0.000	0.000	0.000	0.000	0.000
535	A	542	HOH	0	-0.039	-0.023	35.614	0.001	0.001	0.000	0.000	0.000
536	A	543	HOH	0	-0.038	-0.027	37.869	0.000	0.000	0.000	0.000	0.000
537	A	545	HOH	0	-0.009	-0.014	57.265	0.000	0.000	0.000	0.000	0.000
538	A	546	HOH	0	-0.015	-0.013	45.051	0.001	0.001	0.000	0.000	0.000
539	A	547	HOH	0	0.013	0.010	44.292	0.000	0.000	0.000	0.000	0.000
540	A	548	HOH	0	-0.028	-0.019	23.870	-0.004	-0.004	0.000	0.000	0.000
541	A	549	HOH	0	0.023	0.002	34.154	0.001	0.001	0.000	0.000	0.000
542	A	550	HOH	0	-0.023	-0.034	27.977	-0.001	-0.001	0.000	0.000	0.000
543	A	551	HOH	0	-0.007	-0.005	45.309	0.000	0.000	0.000	0.000	0.000
544	A	552	HOH	0	-0.041	-0.024	39.538	0.000	0.000	0.000	0.000	0.000
545	A	553	HOH	0	-0.009	0.003	35.110	-0.001	-0.001	0.000	0.000	0.000
546	A	554	HOH	0	-0.006	-0.009	33.483	-0.001	-0.001	0.000	0.000	0.000
547	A	555	HOH	0	-0.038	-0.035	13.661	-0.003	-0.003	0.000	0.000	0.000
548	A	556	HOH	0	-0.013	-0.030	36.299	0.000	0.000	0.000	0.000	0.000
549	A	557	HOH	0	0.026	0.022	32.502	0.001	0.001	0.000	0.000	0.000
550	A	558	HOH	0	-0.030	-0.037	49.052	0.000	0.000	0.000	0.000	0.000
551	A	559	HOH	0	0.026	0.017	42.189	0.000	0.000	0.000	0.000	0.000
552	A	561	HOH	0	-0.041	-0.040	45.375	0.000	0.000	0.000	0.000	0.000
553	A	563	HOH	0	-0.047	-0.040	44.749	0.000	0.000	0.000	0.000	0.000
554	A	564	HOH	0	-0.015	-0.015	54.052	0.000	0.000	0.000	0.000	0.000
555	A	565	HOH	0	0.015	0.003	29.903	0.002	0.002	0.000	0.000	0.000
556	A	567	HOH	0	-0.020	-0.026	41.969	0.000	0.000	0.000	0.000	0.000
557	A	570	HOH	0	0.026	0.014	41.055	0.000	0.000	0.000	0.000	0.000
558	A	574	HOH	0	0.015	0.007	36.570	-0.001	-0.001	0.000	0.000	0.000
559	A	575	HOH	0	0.021	0.010	19.782	-0.003	-0.003	0.000	0.000	0.000
560	A	576	HOH	0	-0.050	-0.038	15.236	-0.001	-0.001	0.000	0.000	0.000
561	A	579	HOH	0	0.042	0.027	51.842	0.000	0.000	0.000	0.000	0.000
562	A	580	HOH	0	0.013	0.010	49.073	0.000	0.000	0.000	0.000	0.000
563	A	581	HOH	0	-0.068	-0.056	39.020	0.001	0.001	0.000	0.000	0.000
564	A	582	HOH	0	-0.050	-0.027	50.486	0.000	0.000	0.000	0.000	0.000
565	A	584	HOH	0	-0.012	-0.011	24.270	-0.003	-0.003	0.000	0.000	0.000
566	A	586	HOH	0	0.015	0.009	24.109	0.002	0.002	0.000	0.000	0.000
567	A	588	HOH	0	-0.044	-0.026	22.392	0.000	0.000	0.000	0.000	0.000
568	A	589	HOH	0	-0.002	-0.004	45.435	-0.001	-0.001	0.000	0.000	0.000
569	A	590	HOH	0	-0.043	-0.022	54.137	0.000	0.000	0.000	0.000	0.000
570	A	591	HOH	0	0.030	0.002	31.280	-0.001	-0.001	0.000	0.000	0.000
571	A	592	HOH	0	0.023	0.016	39.104	0.000	0.000	0.000	0.000	0.000
572	A	593	HOH	0	0.002	-0.004	21.978	-0.005	-0.005	0.000	0.000	0.000
573	A	594	HOH	0	-0.028	-0.020	14.996	0.011	0.011	0.000	0.000	0.000
574	A	595	HOH	0	-0.049	-0.040	57.631	0.000	0.000	0.000	0.000	0.000
575	A	596	HOH	0	-0.022	-0.017	36.078	0.001	0.001	0.000	0.000	0.000
576	A	597	HOH	0	-0.006	-0.014	16.224	-0.008	-0.008	0.000	0.000	0.000
577	A	598	HOH	0	-0.043	-0.028	33.152	-0.001	-0.001	0.000	0.000	0.000
578	A	599	HOH	0	-0.016	-0.007	58.182	0.000	0.000	0.000	0.000	0.000
579	A	600	HOH	0	-0.026	-0.019	37.709	0.001	0.001	0.000	0.000	0.000
580	A	601	HOH	0	-0.044	-0.037	38.009	0.002	0.002	0.000	0.000	0.000
581	A	602	HOH	0	-0.032	-0.028	40.995	0.000	0.000	0.000	0.000	0.000
582	A	603	HOH	0	-0.062	-0.049	51.158	0.000	0.000	0.000	0.000	0.000
583	A	604	HOH	0	-0.003	-0.003	39.721	-0.001	-0.001	0.000	0.000	0.000
584	A	606	HOH	0	-0.004	0.000	56.940	0.000	0.000	0.000	0.000	0.000
585	A	607	HOH	0	-0.041	-0.023	50.111	0.000	0.000	0.000	0.000	0.000
586	A	608	HOH	0	-0.016	-0.022	46.217	0.000	0.000	0.000	0.000	0.000
587	A	609	HOH	0	-0.021	-0.020	38.937	0.001	0.001	0.000	0.000	0.000
588	A	610	HOH	0	-0.020	-0.019	35.223	0.000	0.000	0.000	0.000	0.000
589	A	612	HOH	0	0.020	0.018	49.822	0.000	0.000	0.000	0.000	0.000
590	A	613	HOH	0	-0.018	-0.016	33.408	0.002	0.002	0.000	0.000	0.000
591	A	615	HOH	0	0.016	0.009	46.479	0.000	0.000	0.000	0.000	0.000
592	A	616	HOH	0	-0.030	-0.022	32.027	-0.001	-0.001	0.000	0.000	0.000
593	A	618	HOH	0	-0.031	-0.028	52.806	0.000	0.000	0.000	0.000	0.000
594	A	619	HOH	0	-0.067	-0.051	40.753	0.000	0.000	0.000	0.000	0.000
595	A	620	HOH	0	-0.057	-0.045	42.660	0.000	0.000	0.000	0.000	0.000
596	A	621	HOH	0	-0.051	-0.027	42.934	0.000	0.000	0.000	0.000	0.000
597	A	624	HOH	0	0.011	0.005	40.729	-0.001	-0.001	0.000	0.000	0.000
598	A	626	HOH	0	-0.046	-0.045	35.727	0.000	0.000	0.000	0.000	0.000
599	A	627	HOH	0	-0.026	-0.021	46.625	0.000	0.000	0.000	0.000	0.000
600	A	628	HOH	0	-0.021	-0.029	29.176	-0.001	-0.001	0.000	0.000	0.000
601	A	629	HOH	0	-0.029	-0.020	28.052	-0.002	-0.002	0.000	0.000	0.000
602	A	630	HOH	0	0.031	0.022	32.395	-0.002	-0.002	0.000	0.000	0.000
603	A	631	HOH	0	-0.043	-0.030	39.810	-0.001	-0.001	0.000	0.000	0.000
604	A	632	HOH	0	-0.025	-0.027	33.011	0.001	0.001	0.000	0.000	0.000
605	A	633	HOH	0	-0.031	-0.016	34.333	0.002	0.002	0.000	0.000	0.000
606	A	634	HOH	0	0.028	0.022	47.643	-0.001	-0.001	0.000	0.000	0.000
607	A	635	HOH	0	-0.035	-0.038	14.383	0.012	0.012	0.000	0.000	0.000
608	A	636	HOH	0	-0.013	-0.013	33.545	0.000	0.000	0.000	0.000	0.000
609	A	639	HOH	0	0.000	0.000	54.240	0.000	0.000	0.000	0.000	0.000
610	A	640	HOH	0	0.012	0.018	22.763	-0.003	-0.003	0.000	0.000	0.000
611	A	643	HOH	0	0.004	0.005	48.808	0.000	0.000	0.000	0.000	0.000
612	A	644	HOH	0	-0.047	-0.031	58.091	0.000	0.000	0.000	0.000	0.000
613	A	645	HOH	0	-0.045	-0.024	42.819	0.001	0.001	0.000	0.000	0.000
614	A	646	HOH	0	-0.037	-0.054	36.990	-0.001	-0.001	0.000	0.000	0.000
615	A	648	HOH	0	-0.063	-0.055	33.562	0.000	0.000	0.000	0.000	0.000
616	A	654	HOH	0	-0.014	-0.012	39.084	0.000	0.000	0.000	0.000	0.000
617	A	655	HOH	0	0.045	0.042	39.088	0.002	0.002	0.000	0.000	0.000
618	A	656	HOH	0	0.040	0.031	44.412	0.000	0.000	0.000	0.000	0.000
619	A	657	HOH	0	-0.015	-0.014	46.623	0.001	0.001	0.000	0.000	0.000
620	A	659	HOH	0	-0.027	-0.025	56.006	0.000	0.000	0.000	0.000	0.000
621	A	662	HOH	0	-0.029	-0.017	22.797	0.009	0.009	0.000	0.000	0.000
622	A	664	HOH	0	0.004	0.003	52.382	0.000	0.000	0.000	0.000	0.000
623	A	667	HOH	0	0.032	0.025	43.761	0.000	0.000	0.000	0.000	0.000
624	A	669	HOH	0	-0.005	-0.016	43.719	0.000	0.000	0.000	0.000	0.000
625	A	670	HOH	0	0.026	0.016	56.565	0.000	0.000	0.000	0.000	0.000
626	A	672	HOH	0	-0.033	-0.021	49.026	0.001	0.001	0.000	0.000	0.000
627	A	673	HOH	0	-0.043	-0.032	24.857	-0.006	-0.006	0.000	0.000	0.000
628	A	675	HOH	0	-0.016	-0.007	58.262	0.000	0.000	0.000	0.000	0.000
629	A	676	HOH	0	-0.024	-0.016	19.979	-0.003	-0.003	0.000	0.000	0.000
630	A	679	HOH	0	-0.018	0.002	52.888	0.000	0.000	0.000	0.000	0.000
631	A	681	HOH	0	0.011	0.001	20.712	0.001	0.001	0.000	0.000	0.000
632	A	686	HOH	0	-0.039	-0.027	50.897	0.000	0.000	0.000	0.000	0.000
633	A	689	HOH	0	-0.039	-0.018	39.034	0.000	0.000	0.000	0.000	0.000
634	A	690	HOH	0	0.023	0.019	53.087	0.000	0.000	0.000	0.000	0.000
635	A	694	HOH	0	-0.025	-0.023	37.394	0.001	0.001	0.000	0.000	0.000
636	A	695	HOH	0	-0.025	-0.014	26.515	0.000	0.000	0.000	0.000	0.000
637	A	696	HOH	0	-0.038	-0.029	43.833	0.000	0.000	0.000	0.000	0.000
638	A	697	HOH	0	0.034	0.024	53.269	0.000	0.000	0.000	0.000	0.000
639	A	698	HOH	0	0.027	0.016	41.027	0.000	0.000	0.000	0.000	0.000
640	A	700	HOH	0	-0.061	-0.047	35.474	0.000	0.000	0.000	0.000	0.000
641	A	703	HOH	0	-0.008	-0.015	30.838	0.002	0.002	0.000	0.000	0.000
642	A	706	HOH	0	-0.018	-0.013	49.651	0.000	0.000	0.000	0.000	0.000
643	A	711	HOH	0	-0.029	-0.036	36.116	0.000	0.000	0.000	0.000	0.000
644	A	712	HOH	0	-0.058	-0.042	32.427	-0.001	-0.001	0.000	0.000	0.000
645	A	714	HOH	0	-0.043	-0.027	45.619	0.000	0.000	0.000	0.000	0.000
646	A	716	HOH	0	0.001	-0.007	29.250	-0.002	-0.002	0.000	0.000	0.000
647	A	717	HOH	0	0.027	0.017	31.934	-0.001	-0.001	0.000	0.000	0.000
648	A	718	HOH	0	0.014	0.006	54.214	0.000	0.000	0.000	0.000	0.000
649	A	719	HOH	0	0.033	0.027	31.398	0.000	0.000	0.000	0.000	0.000
650	A	720	HOH	0	0.004	0.000	12.790	0.006	0.006	0.000	0.000	0.000
651	A	721	HOH	0	-0.049	-0.028	44.454	0.001	0.001	0.000	0.000	0.000
652	A	722	HOH	0	-0.013	-0.016	27.520	-0.005	-0.005	0.000	0.000	0.000
653	A	725	HOH	0	0.011	0.018	29.191	-0.001	-0.001	0.000	0.000	0.000
654	A	726	HOH	0	-0.041	-0.030	28.931	0.002	0.002	0.000	0.000	0.000
655	A	729	HOH	0	-0.060	-0.041	14.058	0.012	0.012	0.000	0.000	0.000
656	A	730	HOH	0	-0.024	-0.006	26.690	0.003	0.003	0.000	0.000	0.000
657	A	737	HOH	0	-0.004	-0.032	38.433	0.000	0.000	0.000	0.000	0.000
658	A	738	HOH	0	-0.032	-0.025	30.136	0.003	0.003	0.000	0.000	0.000
659	A	740	HOH	0	-0.025	-0.014	24.891	0.005	0.005	0.000	0.000	0.000
660	A	741	HOH	0	-0.041	-0.022	28.263	0.002	0.002	0.000	0.000	0.000
661	A	742	HOH	0	0.058	0.040	38.321	-0.001	-0.001	0.000	0.000	0.000
662	A	744	HOH	0	-0.020	-0.025	46.786	0.000	0.000	0.000	0.000	0.000
663	A	745	HOH	0	0.032	0.018	37.755	-0.001	-0.001	0.000	0.000	0.000
664	A	746	HOH	0	-0.005	-0.014	40.382	0.001	0.001	0.000	0.000	0.000
665	A	747	HOH	0	-0.032	-0.029	51.097	0.000	0.000	0.000	0.000	0.000
666	A	751	HOH	0	-0.032	-0.014	40.146	0.000	0.000	0.000	0.000	0.000
667	A	752	HOH	0	-0.049	-0.039	37.839	-0.001	-0.001	0.000	0.000	0.000
668	A	753	HOH	0	-0.054	-0.037	44.977	0.000	0.000	0.000	0.000	0.000
669	A	756	HOH	0	-0.002	-0.020	24.236	-0.004	-0.004	0.000	0.000	0.000
670	A	758	HOH	0	-0.024	-0.016	31.296	0.001	0.001	0.000	0.000	0.000
671	A	759	HOH	0	-0.024	-0.015	35.163	-0.001	-0.001	0.000	0.000	0.000
672	A	761	HOH	0	-0.039	-0.032	22.399	0.001	0.001	0.000	0.000	0.000
673	A	764	HOH	0	0.013	0.009	48.945	0.000	0.000	0.000	0.000	0.000
674	A	765	HOH	0	-0.042	-0.028	15.202	0.012	0.012	0.000	0.000	0.000
675	A	766	HOH	0	-0.041	-0.025	43.861	-0.001	-0.001	0.000	0.000	0.000
676	A	769	HOH	0	0.027	0.018	50.438	0.000	0.000	0.000	0.000	0.000
677	A	771	HOH	0	0.020	0.012	47.084	0.000	0.000	0.000	0.000	0.000
678	A	773	HOH	0	-0.027	-0.019	32.972	0.000	0.000	0.000	0.000	0.000
679	A	776	HOH	0	-0.009	-0.004	42.601	0.000	0.000	0.000	0.000	0.000
680	A	778	HOH	0	-0.012	-0.010	40.292	-0.001	-0.001	0.000	0.000	0.000
681	A	779	HOH	0	-0.055	-0.031	56.264	0.000	0.000	0.000	0.000	0.000
682	A	780	HOH	0	-0.033	-0.025	35.192	-0.001	-0.001	0.000	0.000	0.000
683	A	781	HOH	0	-0.045	-0.031	57.511	0.000	0.000	0.000	0.000	0.000
684	A	783	HOH	0	-0.010	-0.004	30.959	-0.001	-0.001	0.000	0.000	0.000
685	A	787	HOH	0	-0.044	-0.032	41.748	0.000	0.000	0.000	0.000	0.000
686	A	793	HOH	0	-0.082	-0.056	35.699	0.000	0.000	0.000	0.000	0.000
687	A	794	HOH	0	-0.042	-0.040	24.158	0.001	0.001	0.000	0.000	0.000
688	A	795	HOH	0	-0.031	-0.017	26.124	0.001	0.001	0.000	0.000	0.000
689	A	798	HOH	0	-0.037	-0.019	45.690	0.000	0.000	0.000	0.000	0.000
690	A	801	HOH	0	-0.020	-0.025	21.386	-0.005	-0.005	0.000	0.000	0.000
691	A	803	HOH	0	-0.010	-0.018	20.992	0.003	0.003	0.000	0.000	0.000
692	A	804	HOH	0	-0.030	-0.033	31.947	0.002	0.002	0.000	0.000	0.000
693	A	805	HOH	0	0.001	-0.007	56.183	0.000	0.000	0.000	0.000	0.000
694	A	809	HOH	0	-0.147	-0.103	30.689	0.000	0.000	0.000	0.000	0.000
695	A	810	HOH	0	0.103	0.072	32.700	-0.004	-0.004	0.000	0.000	0.000
696	A	811	HOH	0	0.001	-0.007	39.402	0.001	0.001	0.000	0.000	0.000
697	A	813	HOH	0	-0.036	-0.031	40.043	0.001	0.001	0.000	0.000	0.000
698	A	814	HOH	0	-0.042	-0.047	12.881	0.025	0.025	0.000	0.000	0.000
699	A	816	HOH	0	-0.034	-0.025	35.554	0.001	0.001	0.000	0.000	0.000
700	A	819	HOH	0	-0.031	-0.023	39.540	0.001	0.001	0.000	0.000	0.000
701	A	823	HOH	0	0.022	0.019	47.630	0.000	0.000	0.000	0.000	0.000
702	A	826	HOH	0	-0.048	-0.026	45.614	0.000	0.000	0.000	0.000	0.000
703	A	827	HOH	0	-0.037	-0.030	41.075	-0.001	-0.001	0.000	0.000	0.000
704	A	828	HOH	0	0.006	0.007	48.796	0.000	0.000	0.000	0.000	0.000
705	A	829	HOH	0	-0.035	-0.041	35.327	0.001	0.001	0.000	0.000	0.000
706	A	830	HOH	0	-0.053	-0.047	50.741	0.000	0.000	0.000	0.000	0.000
707	A	831	HOH	0	-0.041	-0.027	56.216	0.000	0.000	0.000	0.000	0.000
708	A	833	HOH	0	-0.016	-0.013	28.402	0.000	0.000	0.000	0.000	0.000
709	A	834	HOH	0	-0.033	-0.019	30.222	0.000	0.000	0.000	0.000	0.000
710	A	842	HOH	0	0.009	0.011	58.546	0.000	0.000	0.000	0.000	0.000
711	A	843	HOH	0	-0.017	-0.001	37.132	0.001	0.001	0.000	0.000	0.000
712	A	844	HOH	0	-0.048	-0.048	23.855	-0.001	-0.001	0.000	0.000	0.000
713	A	845	HOH	0	-0.040	-0.034	31.064	-0.001	-0.001	0.000	0.000	0.000
714	A	847	HOH	0	-0.041	-0.028	25.346	0.002	0.002	0.000	0.000	0.000
715	A	848	HOH	0	-0.008	-0.018	20.533	0.005	0.005	0.000	0.000	0.000
716	A	852	HOH	0	-0.100	-0.065	52.723	0.000	0.000	0.000	0.000	0.000
717	A	855	HOH	0	-0.010	-0.009	54.438	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)