FMO DATABASE

FMODB ID: XN21Q

Calculation Name: 1SO7-A-Xray28

Preferred Name: Sialidase 2

Target Type: SINGLE PROTEIN

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1SO7

Chain ID: A

ChEMBL ID: CHEMBL3200

UniProt ID: Q9Y3R4

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	535
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7193178.942698
FMO2-HF: Nuclear repulsion	7036924.314589
FMO2-HF: Total energy	-156254.62811
FMO2-MP2: Total energy	-156706.99375

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.
5.293	-2.161	5.714	3.573	-1.836	-0.016

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 : -0.003 / q_NPA : -0.028

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

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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	5	PRO	0	-0.053	-0.003	3.765	1.153	1.894	-0.012	-0.310	-0.419	0.001
4	A	6	VAL	0	0.035	-0.001	6.552	0.035	0.035	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.019	-0.012	9.049	0.103	0.103	0.000	0.000	0.000	0.000
6	A	8	GLN	0	0.025	0.043	12.100	0.040	0.040	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.977	0.991	7.488	-0.556	-0.556	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.821	-0.903	12.214	0.041	0.041	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.021	0.005	15.318	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.014	0.017	17.279	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.000	0.013	20.000	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.037	0.015	20.441	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.015	-0.009	22.317	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.090	0.057	24.054	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.041	-0.006	25.338	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	HIS	1	0.865	0.931	23.139	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.029	-0.028	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.043	0.044	23.445	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.852	0.891	21.943	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.019	-0.006	22.831	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	PRO	0	-0.015	0.011	18.933	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.013	0.000	21.915	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.052	-0.026	18.330	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.017	-0.018	22.293	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.044	0.045	22.723	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.004	0.008	24.651	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.021	-0.001	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.040	0.007	28.291	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.009	-0.022	29.813	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.077	-0.018	25.959	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.028	0.008	25.308	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.034	-0.028	19.573	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.014	0.004	24.127	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.015	0.006	21.838	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.017	-0.011	23.579	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.000	-0.008	23.684	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.794	-0.872	25.507	0.019	0.019	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.021	-0.036	27.060	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.858	0.929	28.771	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	42	NME	0	0.019	0.009	31.340	0.003	0.003	0.000	0.000	0.000	0.000
41	A	48	ACE	0	0.005	-0.008	39.174	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.036	-0.031	37.664	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.897	-0.939	30.419	0.032	0.032	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.006	0.018	31.962	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	52	ILE	0	0.030	0.011	29.300	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.046	-0.015	27.054	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.009	-0.030	26.975	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.775	0.888	22.607	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.888	0.927	25.495	0.027	0.027	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.011	0.001	23.597	0.006	0.006	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.913	-0.940	24.649	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.047	-0.033	19.279	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.706	-0.808	22.955	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.044	0.010	23.050	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	62	PRO	0	-0.051	-0.021	23.412	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.008	-0.008	21.536	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	64	HIS	1	0.854	0.936	16.626	0.162	0.162	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.063	-0.057	15.610	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.010	-0.006	18.885	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	GLN	0	0.012	0.009	20.686	0.009	0.009	0.000	0.000	0.000	0.000
61	A	68	TRP	0	0.012	0.000	18.654	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	GLN	0	-0.018	0.006	23.876	0.010	0.010	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.024	0.009	26.714	0.004	0.004	0.000	0.000	0.000	0.000
64	A	71	GLN	0	-0.004	-0.007	26.958	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.933	-0.946	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.018	0.008	31.157	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.021	0.024	31.640	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.008	-0.017	34.417	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.039	0.016	37.930	0.002	0.002	0.000	0.000	0.000	0.000
70	A	77	ALA	0	-0.007	0.014	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.922	0.971	36.353	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.016	0.019	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.852	-0.938	42.088	0.007	0.007	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.002	-0.001	44.042	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.056	-0.034	40.064	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.837	0.930	33.679	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.023	-0.033	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	85	MET	0	-0.029	-0.003	30.912	0.003	0.003	0.000	0.000	0.000	0.000
79	A	86	ASN	0	-0.063	-0.065	28.293	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	PRO	0	0.034	0.043	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	88	CYS	0	-0.052	-0.009	27.315	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.014	-0.001	26.277	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.016	-0.009	28.326	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	TYR	0	0.007	0.024	29.529	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.730	-0.849	31.302	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.018	-0.009	32.643	0.001	0.001	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.055	-0.016	34.445	0.002	0.002	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.016	-0.043	37.929	0.001	0.001	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.003	0.014	35.429	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	THR	0	-0.045	-0.021	35.507	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.050	-0.008	31.029	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.038	-0.025	33.089	0.005	0.005	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.022	0.018	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	PHE	0	-0.030	-0.027	32.288	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.009	-0.007	32.065	0.000	0.000	0.000	0.000	0.000	0.000
96	A	103	ILE	0	0.010	0.018	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.035	0.021	35.302	0.002	0.002	0.000	0.000	0.000	0.000
98	A	105	ILE	0	-0.015	-0.017	35.876	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	106	PRO	0	0.024	0.033	39.343	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.005	-0.005	40.278	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	GLN	0	-0.030	-0.017	41.353	0.001	0.001	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.002	0.011	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	THR	0	0.032	0.020	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.880	-0.962	48.083	0.010	0.010	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.014	-0.006	48.629	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.026	-0.027	42.611	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	GLN	0	0.017	0.044	48.115	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.030	0.005	50.571	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.003	0.003	49.700	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	THR	0	0.062	0.027	44.534	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.816	0.899	43.449	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	119	ALA	0	0.012	0.010	44.735	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	ASN	0	-0.001	0.010	41.722	0.002	0.002	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.035	0.022	42.060	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	THR	0	0.000	0.016	37.291	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.867	0.962	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.012	0.011	36.038	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	CYS	0	-0.037	-0.016	37.415	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	GLN	0	0.089	0.057	36.671	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.010	0.035	35.590	0.002	0.002	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.015	-0.015	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.027	0.028	35.262	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	THR	0	0.020	0.006	37.086	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.761	-0.850	37.510	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	132	HIS	0	0.048	0.012	32.687	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.051	0.022	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.802	0.918	33.480	0.033	0.033	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.043	-0.045	35.360	0.004	0.004	0.000	0.000	0.000	0.000
129	A	136	TRP	0	0.008	-0.009	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	137	SER	0	0.012	0.009	38.501	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	SER	0	0.033	0.016	40.674	0.001	0.001	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.024	-0.007	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.877	0.960	41.096	0.016	0.016	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.753	-0.854	41.341	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.034	-0.034	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	THR	0	-0.013	-0.023	42.207	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.871	-0.944	43.123	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.041	-0.030	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.002	0.009	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.034	-0.009	39.761	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.026	0.024	43.220	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.010	-0.032	46.999	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.041	0.027	44.063	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.001	-0.003	42.546	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.968	0.985	44.620	0.003	0.003	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.964	-0.987	44.983	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	154	TRP	0	0.005	-0.009	39.494	0.000	0.000	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.042	-0.043	39.609	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.030	0.033	36.267	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	PHE	0	-0.035	-0.019	35.698	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.024	0.019	31.541	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	VAL	0	0.045	0.018	31.504	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.021	0.023	27.506	0.003	0.003	0.000	0.000	0.000	0.000
154	A	161	PRO	0	-0.014	-0.021	23.984	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.055	0.015	23.543	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	163	HIS	1	0.774	0.872	21.664	0.079	0.079	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.040	0.015	25.543	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.044	-0.012	27.596	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	166	GLN	0	0.014	0.030	29.497	0.003	0.003	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.038	-0.004	31.182	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	ASN	0	-0.068	-0.037	30.640	0.001	0.001	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.746	-0.839	34.418	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.933	0.950	37.801	0.040	0.040	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.007	-0.014	40.806	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.824	0.940	32.991	0.064	0.064	0.000	0.000	0.000	0.000
166	A	173	SER	0	-0.003	-0.031	36.813	0.003	0.003	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.028	0.003	34.435	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	175	VAL	0	0.043	0.007	32.003	0.003	0.003	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.021	-0.002	31.585	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	PRO	0	-0.013	0.007	27.647	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	ALA	0	0.038	0.004	30.597	0.003	0.003	0.000	0.000	0.000	0.000
172	A	179	TYR	0	-0.001	-0.006	29.327	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.013	0.010	33.234	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.047	-0.043	32.088	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.921	0.934	37.557	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	LYS	1	0.800	0.913	40.652	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.003	0.006	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	HIS	0	0.004	0.013	42.723	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.019	0.006	45.764	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	ILE	0	0.043	0.024	46.805	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	GLN	0	0.008	-0.005	42.652	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.971	0.980	34.752	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	190	PRO	0	0.010	0.004	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	ILE	0	0.001	0.013	35.710	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	PRO	0	-0.001	0.009	32.448	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.026	-0.009	33.823	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.076	0.031	30.482	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	PHE	0	-0.050	-0.029	32.571	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	CYS	0	-0.007	0.012	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	197	PHE	0	0.014	0.020	34.583	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	LEU	0	0.007	-0.002	35.789	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	199	SER	0	0.025	0.022	38.017	0.002	0.002	0.000	0.000	0.000	0.000
193	A	200	HIS	1	0.857	0.905	39.021	0.032	0.032	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.777	-0.862	41.438	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	202	HIS	1	0.806	0.879	38.622	0.040	0.040	0.000	0.000	0.000	0.000
196	A	203	GLY	0	0.065	0.038	40.212	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.914	0.964	40.743	0.022	0.022	0.000	0.000	0.000	0.000
198	A	205	THR	0	-0.073	-0.079	43.964	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	TRP	0	-0.021	-0.022	36.406	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.011	0.024	41.213	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	ARG	1	0.893	0.934	39.598	0.010	0.010	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.006	0.013	38.291	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	HIS	0	-0.050	-0.024	39.239	0.004	0.004	0.000	0.000	0.000	0.000
204	A	211	PHE	0	-0.039	-0.030	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	212	VAL	0	0.003	0.024	31.631	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.018	0.001	32.756	0.003	0.003	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.036	-0.028	33.962	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.819	-0.908	32.334	0.016	0.016	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.003	0.014	29.451	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.052	-0.042	27.470	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.733	-0.804	25.042	0.017	0.017	0.000	0.000	0.000	0.000
212	A	219	CYS	0	-0.023	0.012	25.384	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	GLN	0	-0.049	-0.020	22.013	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	221	VAL	0	0.015	0.004	25.381	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.012	0.002	24.278	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.753	-0.879	26.427	-0.062	-0.062	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.033	-0.015	25.402	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.858	-0.922	28.578	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	226	THR	0	0.000	-0.018	29.855	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.024	0.026	32.059	0.005	0.005	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.951	-0.996	35.217	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	229	GLN	0	-0.031	-0.023	35.415	0.002	0.002	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.901	0.957	32.991	0.058	0.058	0.000	0.000	0.000	0.000
224	A	231	VAL	0	-0.009	0.004	30.455	0.005	0.005	0.000	0.000	0.000	0.000
225	A	232	VAL	0	0.017	0.013	30.336	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	233	THR	0	-0.044	-0.023	25.527	0.007	0.007	0.000	0.000	0.000	0.000
227	A	234	LEU	0	0.053	0.018	27.397	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	235	ASN	0	-0.003	-0.004	21.296	0.011	0.011	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.036	-0.006	24.606	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.810	0.898	23.813	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	238	SER	0	-0.025	-0.011	24.734	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	HIS	0	-0.078	-0.046	25.735	0.009	0.009	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.025	-0.015	26.914	0.004	0.004	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.963	0.961	23.603	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.013	0.018	22.204	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ARG	1	0.788	0.915	20.212	0.023	0.023	0.000	0.000	0.000	0.000
237	A	244	VAL	0	0.011	0.015	23.347	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	245	GLN	0	-0.020	0.005	25.369	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	ALA	0	0.037	0.035	27.327	0.004	0.004	0.000	0.000	0.000	0.000
240	A	247	GLN	0	-0.015	-0.011	29.934	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	SER	0	-0.014	0.001	31.866	0.004	0.004	0.000	0.000	0.000	0.000
242	A	249	THR	0	0.014	-0.010	34.599	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	250	ASN	0	-0.018	-0.025	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.842	-0.944	35.768	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	252	GLY	0	0.021	0.007	34.996	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.017	-0.007	35.633	0.003	0.003	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.790	-0.878	38.624	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	255	PHE	0	-0.033	-0.008	31.534	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	256	GLN	0	0.031	0.029	34.972	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	GLU	-1	-0.929	-0.961	34.899	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	258	SER	0	-0.010	-0.027	31.479	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	GLN	0	0.019	0.014	29.060	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.025	-0.014	26.922	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	VAL	0	-0.007	-0.008	21.790	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.967	0.965	22.313	0.019	0.019	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.886	0.965	18.731	0.113	0.113	0.000	0.000	0.000	0.000
257	A	264	LEU	0	-0.018	0.010	17.108	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.013	0.005	16.103	0.008	0.008	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.726	-0.848	18.508	0.019	0.019	0.000	0.000	0.000	0.000
260	A	267	PRO	0	-0.015	0.008	18.694	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	PRO	0	-0.005	0.054	20.954	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	PRO	0	0.008	-0.031	24.283	0.011	0.011	0.000	0.000	0.000	0.000
263	A	270	GLN	0	0.012	-0.008	25.130	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.070	0.061	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	272	CYS	0	-0.126	-0.070	18.738	0.018	0.018	0.000	0.000	0.000	0.000
266	A	273	GLN	0	0.038	0.025	19.939	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	274	GLY	0	0.055	0.024	18.088	0.010	0.010	0.000	0.000	0.000	0.000
268	A	275	SER	0	-0.036	0.017	17.547	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	276	VAL	0	0.012	-0.007	18.098	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	277	ILE	0	0.002	0.023	18.025	0.014	0.014	0.000	0.000	0.000	0.000
271	A	278	SER	0	0.039	0.034	20.741	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	279	PHE	0	0.030	0.006	17.928	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	280	PRO	0	0.055	0.023	22.598	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.041	0.038	22.780	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.030	-0.012	19.506	0.010	0.010	0.000	0.000	0.000	0.000
276	A	283	ARG	1	0.766	0.868	19.984	0.229	0.229	0.000	0.000	0.000	0.000
277	A	284	SER	0	0.033	0.017	24.998	0.013	0.013	0.000	0.000	0.000	0.000
278	A	285	GLY	0	-0.005	-0.013	27.648	0.001	0.001	0.000	0.000	0.000	0.000
279	A	286	PRO	0	-0.034	-0.015	25.115	0.010	0.010	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.062	0.022	26.447	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	288	SER	0	-0.022	-0.038	26.871	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.088	0.009	25.872	0.005	0.005	0.000	0.000	0.000	0.000
283	A	290	ALA	0	0.082	0.040	27.305	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	291	GLN	0	-0.034	-0.023	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	292	TRP	0	-0.010	0.001	18.225	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	293	LEU	0	-0.037	-0.025	20.459	0.012	0.012	0.000	0.000	0.000	0.000
287	A	294	LEU	0	0.006	0.014	13.150	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	295	TYR	0	0.002	-0.007	15.593	0.040	0.040	0.000	0.000	0.000	0.000
289	A	296	THR	0	0.012	0.014	12.031	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	297	HIS	1	0.830	0.898	13.181	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	PRO	0	-0.036	-0.006	12.703	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	299	THR	0	-0.020	-0.004	10.430	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	300	HIS	0	0.060	0.058	13.022	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	301	SER	0	0.017	0.007	14.785	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	302	TRP	0	0.003	-0.006	18.271	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	303	GLN	0	0.010	0.012	16.917	0.014	0.014	0.000	0.000	0.000	0.000
297	A	304	ARG	1	0.882	0.945	16.709	-0.089	-0.089	0.000	0.000	0.000	0.000
298	A	305	ALA	0	0.053	0.001	12.839	0.014	0.014	0.000	0.000	0.000	0.000
299	A	306	ASP	-1	-0.822	-0.907	9.000	0.590	0.590	0.000	0.000	0.000	0.000
300	A	307	LEU	0	0.023	0.028	9.374	-0.102	-0.102	0.000	0.000	0.000	0.000
301	A	308	GLY	0	0.035	0.012	8.008	0.031	0.031	0.000	0.000	0.000	0.000
302	A	309	ALA	0	0.000	-0.003	9.086	0.036	0.036	0.000	0.000	0.000	0.000
303	A	310	TYR	0	-0.021	0.009	10.912	-0.057	-0.057	0.000	0.000	0.000	0.000
304	A	311	LEU	0	0.057	0.022	13.691	0.014	0.014	0.000	0.000	0.000	0.000
305	A	312	ASN	0	-0.006	-0.020	16.104	0.015	0.015	0.000	0.000	0.000	0.000
306	A	313	PRO	0	0.051	0.019	19.128	0.009	0.009	0.000	0.000	0.000	0.000
307	A	314	ARG	1	0.945	0.978	21.694	0.151	0.151	0.000	0.000	0.000	0.000
308	A	315	PRO	0	-0.016	0.053	23.450	0.013	0.013	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.032	-0.014	25.071	0.004	0.004	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.042	0.026	25.859	0.006	0.006	0.000	0.000	0.000	0.000
311	A	318	PRO	0	0.060	0.024	24.158	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-0.845	-0.946	22.945	-0.084	-0.084	0.000	0.000	0.000	0.000
313	A	320	ALA	0	-0.039	-0.018	22.353	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	321	TRP	0	-0.047	-0.002	17.438	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	322	SER	0	0.023	0.013	13.567	0.019	0.019	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.921	-0.950	12.412	-0.165	-0.165	0.000	0.000	0.000	0.000
317	A	324	PRO	0	-0.027	-0.009	10.292	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	325	VAL	0	0.021	0.032	6.631	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.040	-0.030	3.181	-0.005	0.266	0.033	-0.092	-0.214	0.000
320	A	327	LEU	0	0.012	-0.008	3.706	-0.844	-0.711	0.009	-0.140	-0.002	-0.001
321	A	328	ALA	0	-0.027	-0.018	5.627	0.200	0.200	0.000	0.000	0.000	0.000
322	A	329	LYS	1	0.976	0.996	3.792	-4.129	-4.010	0.002	-0.061	-0.059	0.000
323	A	330	GLY	0	0.060	0.039	7.501	-0.115	-0.115	0.000	0.000	0.000	0.000
324	A	331	SER	0	-0.005	0.002	11.277	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	332	CYS	0	-0.033	-0.011	11.215	0.020	0.020	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.025	-0.014	13.995	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	334	TYR	0	-0.039	-0.055	16.077	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	335	SER	0	-0.001	-0.003	15.221	0.020	0.020	0.000	0.000	0.000	0.000
329	A	336	ASP	-1	-0.725	-0.836	17.191	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	337	LEU	0	-0.013	0.000	14.055	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	338	GLN	0	0.048	0.055	17.937	0.020	0.020	0.000	0.000	0.000	0.000
332	A	339	SER	0	-0.020	-0.008	18.480	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	340	MET	0	-0.042	-0.029	18.774	0.018	0.018	0.000	0.000	0.000	0.000
334	A	341	GLY	0	0.056	0.047	21.217	0.003	0.003	0.000	0.000	0.000	0.000
335	A	342	THR	0	0.020	0.013	20.980	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.016	0.027	17.985	0.014	0.014	0.000	0.000	0.000	0.000
337	A	344	PRO	0	0.051	0.011	17.323	0.004	0.004	0.000	0.000	0.000	0.000
338	A	345	ASP	-1	-0.768	-0.820	14.966	-0.437	-0.437	0.000	0.000	0.000	0.000
339	A	346	GLY	0	0.058	0.033	18.415	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	347	SER	0	-0.042	-0.017	16.250	0.002	0.002	0.000	0.000	0.000	0.000
341	A	348	PRO	0	0.032	0.020	17.788	0.002	0.002	0.000	0.000	0.000	0.000
342	A	349	LEU	0	0.002	0.002	15.680	-0.063	-0.063	0.000	0.000	0.000	0.000
343	A	350	PHE	0	-0.008	-0.007	14.080	0.042	0.042	0.000	0.000	0.000	0.000
344	A	351	GLY	0	0.064	0.030	14.874	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	352	CYS	0	-0.096	-0.049	12.281	0.015	0.015	0.000	0.000	0.000	0.000
346	A	353	LEU	0	0.010	0.026	14.644	0.015	0.015	0.000	0.000	0.000	0.000
347	A	354	TYR	0	-0.001	-0.041	10.307	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.747	-0.831	15.612	0.084	0.084	0.000	0.000	0.000	0.000
349	A	356	ALA	0	0.002	-0.011	13.404	0.022	0.022	0.000	0.000	0.000	0.000
350	A	357	ASN	0	0.002	-0.004	14.730	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	ASP	-1	-0.792	-0.892	16.422	0.132	0.132	0.000	0.000	0.000	0.000
352	A	359	TYR	0	-0.038	-0.025	18.763	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.893	-0.916	19.608	0.150	0.150	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.881	-0.938	15.418	0.199	0.199	0.000	0.000	0.000	0.000
355	A	362	ILE	0	-0.039	-0.008	17.628	0.005	0.005	0.000	0.000	0.000	0.000
356	A	363	VAL	0	-0.013	-0.010	12.156	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	364	PHE	0	0.032	0.016	15.080	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	365	LEU	0	-0.040	-0.029	7.810	0.024	0.024	0.000	0.000	0.000	0.000
359	A	366	MET	0	-0.004	0.017	12.247	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	367	PHE	0	-0.006	-0.015	9.841	-0.057	-0.057	0.000	0.000	0.000	0.000
361	A	368	THR	0	0.030	-0.013	11.831	0.039	0.039	0.000	0.000	0.000	0.000
362	A	369	LEU	0	0.008	0.004	11.935	-0.123	-0.123	0.000	0.000	0.000	0.000
363	A	370	LYS	1	0.958	0.990	12.759	0.335	0.335	0.000	0.000	0.000	0.000
364	A	371	GLN	0	0.008	0.020	8.966	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	372	ALA	0	-0.001	-0.010	7.922	-0.422	-0.422	0.000	0.000	0.000	0.000
366	A	373	PHE	0	-0.015	-0.019	8.750	-0.141	-0.141	0.000	0.000	0.000	0.000
367	A	374	PRO	0	0.027	0.015	9.131	0.177	0.177	0.000	0.000	0.000	0.000
368	A	375	ALA	0	0.000	0.007	12.033	0.105	0.105	0.000	0.000	0.000	0.000
369	A	376	GLU	-1	-0.832	-0.870	14.160	-0.233	-0.233	0.000	0.000	0.000	0.000
370	A	377	TYR	0	-0.060	-0.018	15.159	0.067	0.067	0.000	0.000	0.000	0.000
371	A	378	NME	0	0.018	0.015	17.006	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	381	CL-	-1	-0.894	-0.885	31.759	-0.060	-0.060	0.000	0.000	0.000	0.000
373	A	382	HOH	0	0.022	0.015	7.473	-0.118	-0.118	0.000	0.000	0.000	0.000
374	A	386	HOH	0	0.027	0.017	10.536	0.009	0.009	0.000	0.000	0.000	0.000
375	A	387	HOH	0	-0.008	-0.018	10.577	-0.012	-0.012	0.000	0.000	0.000	0.000
376	A	388	HOH	0	-0.001	0.002	20.652	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	389	HOH	0	-0.036	-0.042	24.182	0.001	0.001	0.000	0.000	0.000	0.000
378	A	394	HOH	0	-0.016	-0.028	40.290	0.000	0.000	0.000	0.000	0.000	0.000
379	A	395	HOH	0	-0.018	-0.014	19.829	0.001	0.001	0.000	0.000	0.000	0.000
380	A	396	HOH	0	-0.008	-0.016	21.266	0.005	0.005	0.000	0.000	0.000	0.000
381	A	397	HOH	0	-0.106	-0.076	23.219	0.001	0.001	0.000	0.000	0.000	0.000
382	A	399	HOH	0	-0.078	-0.059	25.271	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	400	HOH	0	0.000	-0.008	23.124	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	401	HOH	0	0.003	-0.009	24.391	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	402	HOH	0	0.041	0.022	22.762	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	403	HOH	0	0.060	0.047	26.676	0.000	0.000	0.000	0.000	0.000	0.000
387	A	405	HOH	0	-0.032	-0.037	25.995	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	410	HOH	0	-0.029	-0.026	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	411	HOH	0	-0.005	0.003	30.507	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	412	HOH	0	-0.038	-0.021	26.701	0.003	0.003	0.000	0.000	0.000	0.000
391	A	413	HOH	0	-0.009	-0.019	34.889	0.001	0.001	0.000	0.000	0.000	0.000
392	A	414	HOH	0	0.022	0.007	29.152	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	415	HOH	0	-0.010	-0.027	26.358	0.001	0.001	0.000	0.000	0.000	0.000
394	A	418	HOH	0	-0.005	-0.001	21.869	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	420	HOH	0	0.003	0.006	21.203	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	421	HOH	0	0.031	0.019	30.791	0.000	0.000	0.000	0.000	0.000	0.000
397	A	422	HOH	0	0.034	0.023	27.144	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	423	HOH	0	0.010	0.003	31.847	0.000	0.000	0.000	0.000	0.000	0.000
399	A	425	HOH	0	-0.037	-0.015	41.188	0.000	0.000	0.000	0.000	0.000	0.000
400	A	426	HOH	0	-0.020	-0.014	43.870	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	HOH	0	-0.015	-0.005	45.537	0.000	0.000	0.000	0.000	0.000	0.000
402	A	428	HOH	0	0.005	-0.016	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	429	HOH	0	0.009	0.011	3.836	0.369	0.423	0.000	-0.020	-0.035	0.000
404	A	433	HOH	0	-0.038	-0.027	13.881	-0.015	-0.015	0.000	0.000	0.000	0.000
405	A	438	HOH	0	-0.019	-0.017	19.004	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	445	HOH	0	0.050	0.014	25.531	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	446	HOH	0	-0.081	-0.059	22.262	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	448	HOH	0	-0.037	-0.017	11.222	0.026	0.026	0.000	0.000	0.000	0.000
409	A	450	HOH	0	-0.018	-0.022	22.633	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	451	HOH	0	-0.029	-0.021	31.161	0.002	0.002	0.000	0.000	0.000	0.000
411	A	453	HOH	0	0.037	0.022	25.173	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	456	HOH	0	0.002	0.000	21.566	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	457	HOH	0	-0.038	-0.022	22.142	0.006	0.006	0.000	0.000	0.000	0.000
414	A	458	HOH	0	-0.040	-0.035	26.277	0.000	0.000	0.000	0.000	0.000	0.000
415	A	459	HOH	0	-0.042	-0.030	18.909	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	460	HOH	0	-0.047	-0.050	49.809	0.000	0.000	0.000	0.000	0.000	0.000
417	A	462	HOH	0	0.016	-0.009	15.223	0.012	0.012	0.000	0.000	0.000	0.000
418	A	463	HOH	0	0.004	0.001	42.651	0.000	0.000	0.000	0.000	0.000	0.000
419	A	464	HOH	0	0.035	0.024	38.701	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	465	HOH	0	0.021	0.008	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	466	HOH	0	0.065	0.038	27.744	0.003	0.003	0.000	0.000	0.000	0.000
422	A	469	HOH	0	0.041	0.021	27.566	0.003	0.003	0.000	0.000	0.000	0.000
423	A	470	HOH	0	0.007	0.008	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	471	HOH	0	-0.003	-0.007	30.640	0.000	0.000	0.000	0.000	0.000	0.000
425	A	472	HOH	0	0.004	-0.018	32.742	0.002	0.002	0.000	0.000	0.000	0.000
426	A	473	HOH	0	0.011	0.005	37.647	0.000	0.000	0.000	0.000	0.000	0.000
427	A	474	HOH	0	-0.009	-0.013	32.924	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	476	HOH	0	-0.025	-0.012	40.265	0.001	0.001	0.000	0.000	0.000	0.000
429	A	477	HOH	0	-0.031	-0.020	24.507	0.000	0.000	0.000	0.000	0.000	0.000
430	A	480	HOH	0	-0.045	-0.036	45.295	0.000	0.000	0.000	0.000	0.000	0.000
431	A	481	HOH	0	-0.039	-0.032	14.279	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	485	HOH	0	0.027	0.016	27.204	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	490	HOH	0	-0.007	-0.008	33.548	0.000	0.000	0.000	0.000	0.000	0.000
434	A	491	HOH	0	0.003	0.006	30.181	0.001	0.001	0.000	0.000	0.000	0.000
435	A	495	HOH	0	0.002	-0.008	42.598	0.000	0.000	0.000	0.000	0.000	0.000
436	A	498	HOH	0	-0.017	-0.011	39.336	0.001	0.001	0.000	0.000	0.000	0.000
437	A	500	HOH	0	0.014	0.009	26.805	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	501	HOH	0	-0.039	-0.029	22.510	0.003	0.003	0.000	0.000	0.000	0.000
439	A	502	HOH	0	-0.018	-0.033	16.346	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	503	HOH	0	-0.032	-0.025	26.286	0.000	0.000	0.000	0.000	0.000	0.000
441	A	504	HOH	0	-0.009	-0.022	27.218	0.000	0.000	0.000	0.000	0.000	0.000
442	A	507	HOH	0	-0.010	-0.003	35.757	0.000	0.000	0.000	0.000	0.000	0.000
443	A	510	HOH	0	-0.037	-0.033	15.885	0.004	0.004	0.000	0.000	0.000	0.000
444	A	511	HOH	0	0.003	-0.002	40.420	0.001	0.001	0.000	0.000	0.000	0.000
445	A	512	HOH	0	-0.014	-0.004	40.362	0.000	0.000	0.000	0.000	0.000	0.000
446	A	513	HOH	0	-0.022	-0.018	11.112	-0.012	-0.012	0.000	0.000	0.000	0.000
447	A	514	HOH	0	-0.016	-0.023	17.025	0.010	0.010	0.000	0.000	0.000	0.000
448	A	515	HOH	0	-0.040	-0.024	43.451	0.000	0.000	0.000	0.000	0.000	0.000
449	A	516	HOH	0	0.044	0.021	50.612	0.000	0.000	0.000	0.000	0.000	0.000
450	A	519	HOH	0	0.023	0.008	47.772	0.000	0.000	0.000	0.000	0.000	0.000
451	A	520	HOH	0	-0.069	-0.051	43.715	0.000	0.000	0.000	0.000	0.000	0.000
452	A	528	HOH	0	-0.037	-0.024	16.148	0.011	0.011	0.000	0.000	0.000	0.000
453	A	532	HOH	0	-0.065	-0.036	47.033	0.000	0.000	0.000	0.000	0.000	0.000
454	A	533	HOH	0	0.001	-0.005	46.699	0.000	0.000	0.000	0.000	0.000	0.000
455	A	534	HOH	0	-0.026	-0.016	50.700	0.000	0.000	0.000	0.000	0.000	0.000
456	A	536	HOH	0	0.007	0.006	17.361	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	538	HOH	0	-0.011	-0.015	23.475	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	539	HOH	0	-0.027	-0.014	23.232	0.005	0.005	0.000	0.000	0.000	0.000
459	A	542	HOH	0	-0.021	-0.005	23.278	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	544	HOH	0	-0.004	-0.013	26.076	0.002	0.002	0.000	0.000	0.000	0.000
461	A	545	HOH	0	-0.024	-0.019	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	547	HOH	0	-0.005	-0.004	26.027	0.002	0.002	0.000	0.000	0.000	0.000
463	A	548	HOH	0	-0.032	-0.033	19.407	0.004	0.004	0.000	0.000	0.000	0.000
464	A	550	HOH	0	-0.024	-0.035	22.159	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	555	HOH	0	-0.037	-0.020	30.087	0.002	0.002	0.000	0.000	0.000	0.000
466	A	556	HOH	0	-0.022	-0.017	18.447	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	559	HOH	0	0.050	0.037	32.857	0.000	0.000	0.000	0.000	0.000	0.000
468	A	560	HOH	0	-0.022	-0.023	23.135	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	563	HOH	0	-0.027	-0.018	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	564	HOH	0	0.016	0.009	46.253	0.000	0.000	0.000	0.000	0.000	0.000
471	A	566	HOH	0	-0.018	-0.021	40.932	0.000	0.000	0.000	0.000	0.000	0.000
472	A	567	HOH	0	-0.013	-0.011	2.578	9.260	0.488	5.682	4.196	-1.107	-0.016
473	A	570	HOH	0	-0.022	-0.027	10.007	0.071	0.071	0.000	0.000	0.000	0.000
474	A	571	HOH	0	-0.038	-0.024	12.964	0.009	0.009	0.000	0.000	0.000	0.000
475	A	573	HOH	0	-0.058	-0.040	11.306	-0.022	-0.022	0.000	0.000	0.000	0.000
476	A	575	HOH	0	0.019	0.018	22.963	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	579	HOH	0	0.004	-0.007	42.650	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	580	HOH	0	0.037	0.034	45.154	0.000	0.000	0.000	0.000	0.000	0.000
479	A	583	HOH	0	-0.058	-0.040	19.640	-0.009	-0.009	0.000	0.000	0.000	0.000
480	A	584	HOH	0	0.048	0.037	21.198	-0.013	-0.013	0.000	0.000	0.000	0.000
481	A	586	HOH	0	-0.029	-0.026	22.699	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	587	HOH	0	-0.013	-0.014	21.842	0.008	0.008	0.000	0.000	0.000	0.000
483	A	590	HOH	0	-0.026	-0.013	23.265	0.003	0.003	0.000	0.000	0.000	0.000
484	A	591	HOH	0	-0.013	-0.044	19.444	0.010	0.010	0.000	0.000	0.000	0.000
485	A	592	HOH	0	-0.015	-0.034	16.447	-0.008	-0.008	0.000	0.000	0.000	0.000
486	A	600	HOH	0	-0.047	-0.033	28.228	0.001	0.001	0.000	0.000	0.000	0.000
487	A	602	HOH	0	-0.028	-0.023	41.567	0.001	0.001	0.000	0.000	0.000	0.000
488	A	606	HOH	0	0.028	0.023	44.363	0.000	0.000	0.000	0.000	0.000	0.000
489	A	608	HOH	0	-0.044	-0.039	31.560	0.002	0.002	0.000	0.000	0.000	0.000
490	A	609	HOH	0	-0.033	-0.025	36.090	0.001	0.001	0.000	0.000	0.000	0.000
491	A	610	HOH	0	0.017	0.023	38.620	0.000	0.000	0.000	0.000	0.000	0.000
492	A	611	HOH	0	-0.024	-0.019	39.693	0.000	0.000	0.000	0.000	0.000	0.000
493	A	613	HOH	0	-0.021	-0.011	52.542	0.000	0.000	0.000	0.000	0.000	0.000
494	A	614	HOH	0	-0.009	-0.004	49.150	0.000	0.000	0.000	0.000	0.000	0.000
495	A	616	HOH	0	0.041	0.037	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	618	HOH	0	0.007	0.007	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	619	HOH	0	-0.016	-0.018	39.987	0.001	0.001	0.000	0.000	0.000	0.000
498	A	620	HOH	0	-0.012	-0.011	46.296	0.000	0.000	0.000	0.000	0.000	0.000
499	A	621	HOH	0	-0.001	0.008	47.814	0.000	0.000	0.000	0.000	0.000	0.000
500	A	623	HOH	0	0.018	0.006	51.723	0.000	0.000	0.000	0.000	0.000	0.000
501	A	624	HOH	0	0.041	0.041	43.164	0.000	0.000	0.000	0.000	0.000	0.000
502	A	625	HOH	0	0.006	-0.013	28.537	0.001	0.001	0.000	0.000	0.000	0.000
503	A	626	HOH	0	-0.012	-0.028	23.948	0.002	0.002	0.000	0.000	0.000	0.000
504	A	627	HOH	0	-0.062	-0.053	22.835	0.000	0.000	0.000	0.000	0.000	0.000
505	A	628	HOH	0	0.045	0.044	22.184	0.005	0.005	0.000	0.000	0.000	0.000
506	A	629	HOH	0	0.027	0.017	34.982	0.001	0.001	0.000	0.000	0.000	0.000
507	A	631	HOH	0	0.034	0.049	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	632	HOH	0	-0.006	-0.011	36.214	0.000	0.000	0.000	0.000	0.000	0.000
509	A	633	HOH	0	0.001	0.007	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	634	HOH	0	0.005	0.002	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	635	HOH	0	-0.024	-0.016	41.060	0.000	0.000	0.000	0.000	0.000	0.000
512	A	636	HOH	0	0.031	0.021	35.902	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	637	HOH	0	-0.003	-0.003	34.941	0.001	0.001	0.000	0.000	0.000	0.000
514	A	639	HOH	0	-0.048	-0.034	43.533	0.000	0.000	0.000	0.000	0.000	0.000
515	A	640	HOH	0	-0.006	0.013	38.760	0.001	0.001	0.000	0.000	0.000	0.000
516	A	641	HOH	0	-0.018	-0.021	37.250	0.000	0.000	0.000	0.000	0.000	0.000
517	A	643	HOH	0	0.003	0.019	17.116	0.003	0.003	0.000	0.000	0.000	0.000
518	A	646	HOH	0	0.004	0.001	30.086	0.000	0.000	0.000	0.000	0.000	0.000
519	A	648	HOH	0	-0.002	0.000	26.887	0.000	0.000	0.000	0.000	0.000	0.000
520	A	649	HOH	0	-0.046	-0.036	27.807	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	651	HOH	0	-0.009	0.015	36.365	0.000	0.000	0.000	0.000	0.000	0.000
522	A	652	HOH	0	0.009	0.012	27.100	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	653	HOH	0	-0.020	-0.017	27.534	0.002	0.002	0.000	0.000	0.000	0.000
524	A	654	HOH	0	0.038	0.029	28.203	0.002	0.002	0.000	0.000	0.000	0.000
525	A	655	HOH	0	0.051	0.030	15.094	-0.015	-0.015	0.000	0.000	0.000	0.000
526	A	658	HOH	0	0.011	0.012	35.726	0.001	0.001	0.000	0.000	0.000	0.000
527	A	662	HOH	0	-0.020	-0.028	24.738	0.004	0.004	0.000	0.000	0.000	0.000
528	A	664	HOH	0	-0.058	-0.043	21.053	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	666	HOH	0	-0.025	-0.035	16.821	-0.005	-0.005	0.000	0.000	0.000	0.000
530	A	667	HOH	0	-0.024	-0.018	21.082	0.001	0.001	0.000	0.000	0.000	0.000
531	A	669	HOH	0	-0.048	-0.031	22.977	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	670	HOH	0	0.009	-0.004	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	671	HOH	0	-0.077	-0.065	29.600	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	672	HOH	0	0.020	0.008	33.143	0.001	0.001	0.000	0.000	0.000	0.000
535	A	675	HOH	0	0.003	-0.003	22.737	0.003	0.003	0.000	0.000	0.000	0.000

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