FMO DATABASE

FMODB ID: YY992

Calculation Name: 4gjt-ABC-Xray371

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4GJT

Chain ID: ABC

ChEMBL ID:

UniProt ID: Q786F2

Base Structure: X-ray

Registration Date: 2023-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	OptAll
Protonation	BaseStructure_original
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	614
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11333252.884792
FMO2-HF: Nuclear repulsion	11117625.727371
FMO2-HF: Total energy	-215627.157421
FMO2-MP2: Total energy	-216246.443137

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-421 : frag 422-614)

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.
-1643.4183	-1754.0365	1087.0298	-470.9071	-505.5045	0.3826

Interactive mode: IFIE and PIEDA for fragment #1(A:156:ASP)

Summations of interaction energy for fragment #1(A:156:ASP)

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.
-41.746	-48.337	27.658	-13.176	-7.89	0.009

Interaction energy analysis for fragmet #1(A:156:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	158	ALA	0	0.022	0.022	3.250	-7.405	-4.973	0.021	-1.143	-1.310	0.002
4	A	159	ALA	0	-0.017	-0.015	4.220	0.915	1.115	-0.001	-0.053	-0.147	0.000
146	A	329	SER	0	0.010	0.002	4.571	-2.473	-2.472	-0.001	-0.002	0.003	0.000
147	A	330	PRO	0	-0.013	-0.021	4.233	1.960	2.076	-0.001	-0.011	-0.104	0.000
148	A	331	THR	0	-0.058	-0.024	4.002	1.437	1.552	0.000	-0.022	-0.092	0.000
574	A	939	HOH	0	-0.003	-0.012	1.660	-26.110	-34.996	21.670	-9.044	-3.740	0.044
587	A	952	HOH	0	0.003	-0.007	2.014	-20.222	-20.791	5.970	-2.901	-2.500	-0.037
5	A	160	GLU	-1	-0.920	-0.965	5.891	1.509	1.509	0.000	0.000	0.000	0.000
6	A	161	GLU	-1	-0.866	-0.925	8.534	2.745	2.745	0.000	0.000	0.000	0.000
7	A	162	LEU	0	-0.040	-0.028	8.026	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	163	MET	0	-0.082	-0.039	10.473	-0.233	-0.233	0.000	0.000	0.000	0.000
9	A	164	ASN	0	-0.033	-0.008	12.356	0.127	0.127	0.000	0.000	0.000	0.000
10	A	165	ALA	0	-0.031	-0.005	13.251	0.072	0.072	0.000	0.000	0.000	0.000
11	A	166	LEU	0	-0.029	0.000	13.625	0.004	0.004	0.000	0.000	0.000	0.000
12	A	167	NME	0	0.030	0.033	14.246	0.354	0.354	0.000	0.000	0.000	0.000
13	A	188	ACE	0	0.056	0.020	50.077	0.001	0.001	0.000	0.000	0.000	0.000
14	A	189	SER	0	-0.099	-0.059	49.825	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	190	GLY	0	0.095	0.054	51.778	0.004	0.004	0.000	0.000	0.000	0.000
16	A	191	PRO	0	-0.014	-0.005	51.604	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	192	THR	0	0.053	0.026	46.710	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	193	THR	0	-0.046	-0.008	47.056	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	194	ILE	0	0.017	0.017	42.188	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	195	ARG	1	0.959	0.987	42.705	0.328	0.328	0.000	0.000	0.000	0.000
21	A	196	GLY	0	0.003	0.003	40.148	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	197	GLN	0	-0.072	-0.041	35.807	0.038	0.038	0.000	0.000	0.000	0.000
23	A	198	PHE	0	0.016	0.009	37.240	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	199	SER	0	0.014	0.006	32.260	0.009	0.009	0.000	0.000	0.000	0.000
25	A	200	ASN	0	-0.009	-0.017	33.168	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	201	MET	0	-0.012	0.019	30.989	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	202	SER	0	-0.055	-0.076	26.970	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	203	LEU	0	-0.028	-0.013	23.745	0.021	0.021	0.000	0.000	0.000	0.000
29	A	204	SER	0	-0.016	-0.010	22.902	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	205	LEU	0	-0.012	-0.016	21.629	0.102	0.102	0.000	0.000	0.000	0.000
31	A	206	LEU	0	0.011	0.004	24.174	0.112	0.112	0.000	0.000	0.000	0.000
32	A	207	ASP	-1	-0.748	-0.840	26.411	-1.050	-1.050	0.000	0.000	0.000	0.000
33	A	208	LEU	0	-0.031	0.013	26.809	0.098	0.098	0.000	0.000	0.000	0.000
34	A	209	TYR	0	-0.016	-0.030	25.098	0.095	0.095	0.000	0.000	0.000	0.000
35	A	210	LEU	0	0.022	0.013	30.283	0.072	0.072	0.000	0.000	0.000	0.000
36	A	211	SER	0	-0.068	-0.045	31.512	0.063	0.063	0.000	0.000	0.000	0.000
37	A	212	ARG	1	0.873	0.932	32.484	0.945	0.945	0.000	0.000	0.000	0.000
38	A	213	GLY	0	0.017	0.024	34.752	0.019	0.019	0.000	0.000	0.000	0.000
39	A	214	TYR	0	-0.045	-0.019	32.325	0.004	0.004	0.000	0.000	0.000	0.000
40	A	215	ASN	0	0.009	0.005	34.438	0.035	0.035	0.000	0.000	0.000	0.000
41	A	216	VAL	0	-0.020	-0.016	30.168	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	217	SER	0	0.020	0.011	31.169	0.061	0.061	0.000	0.000	0.000	0.000
43	A	218	SER	0	0.059	0.015	30.274	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	219	ILE	0	-0.013	0.003	27.676	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	220	VAL	0	-0.024	-0.003	25.614	0.071	0.071	0.000	0.000	0.000	0.000
46	A	221	THR	0	-0.027	-0.039	24.014	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	222	MET	0	-0.026	-0.002	21.999	0.115	0.115	0.000	0.000	0.000	0.000
48	A	223	THR	0	0.040	0.008	22.237	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	224	SER	0	-0.033	-0.032	19.880	0.127	0.127	0.000	0.000	0.000	0.000
50	A	225	GLN	0	-0.012	-0.015	17.819	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	226	GLY	0	0.019	0.018	19.337	0.058	0.058	0.000	0.000	0.000	0.000
52	A	227	MET	0	-0.037	-0.001	13.935	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	228	TYR	0	-0.032	-0.038	18.619	0.191	0.191	0.000	0.000	0.000	0.000
54	A	229	GLY	0	0.006	-0.008	18.425	-0.321	-0.321	0.000	0.000	0.000	0.000
55	A	230	GLY	0	0.002	0.000	19.639	0.213	0.213	0.000	0.000	0.000	0.000
56	A	231	THR	0	-0.074	-0.048	21.065	-0.159	-0.159	0.000	0.000	0.000	0.000
57	A	232	TYR	0	0.023	0.013	23.458	0.084	0.084	0.000	0.000	0.000	0.000
58	A	233	LEU	0	0.017	0.017	26.177	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	234	VAL	0	-0.009	-0.016	27.433	0.035	0.035	0.000	0.000	0.000	0.000
60	A	235	GLY	0	0.029	0.018	30.052	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	236	LYS	1	0.817	0.897	25.987	1.457	1.457	0.000	0.000	0.000	0.000
62	A	237	PRO	0	0.039	0.001	32.522	0.036	0.036	0.000	0.000	0.000	0.000
63	A	238	ASN	0	-0.051	-0.004	33.912	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	239	NME	0	0.042	0.048	36.394	0.012	0.012	0.000	0.000	0.000	0.000
65	A	247	ACE	0	0.002	-0.012	42.301	0.003	0.003	0.000	0.000	0.000	0.000
66	A	248	GLN	0	-0.039	-0.016	38.115	0.044	0.044	0.000	0.000	0.000	0.000
67	A	249	LEU	0	0.014	-0.007	36.298	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	250	SER	0	-0.009	0.003	31.348	0.023	0.023	0.000	0.000	0.000	0.000
69	A	251	MET	0	0.022	0.029	31.454	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	252	HIS	0	0.006	-0.009	26.188	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	253	ARG	1	0.866	0.935	24.182	1.310	1.310	0.000	0.000	0.000	0.000
72	A	254	VAL	0	0.000	0.001	21.604	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	255	PHE	0	-0.006	-0.003	18.320	0.125	0.125	0.000	0.000	0.000	0.000
74	A	256	GLU	-1	-0.705	-0.816	18.510	-2.063	-2.063	0.000	0.000	0.000	0.000
75	A	257	VAL	0	0.017	0.002	13.954	0.165	0.165	0.000	0.000	0.000	0.000
76	A	258	GLY	0	0.056	0.017	16.675	-0.200	-0.200	0.000	0.000	0.000	0.000
77	A	259	VAL	0	-0.019	-0.007	16.240	0.031	0.031	0.000	0.000	0.000	0.000
78	A	260	ILE	0	-0.020	-0.001	18.948	0.102	0.102	0.000	0.000	0.000	0.000
79	A	261	ARG	1	0.864	0.913	17.400	1.931	1.931	0.000	0.000	0.000	0.000
80	A	262	ASN	0	0.048	0.014	23.159	0.078	0.078	0.000	0.000	0.000	0.000
81	A	263	PRO	0	-0.025	-0.019	25.460	0.026	0.026	0.000	0.000	0.000	0.000
82	A	264	GLY	0	0.035	0.034	27.350	0.037	0.037	0.000	0.000	0.000	0.000
83	A	265	LEU	0	-0.013	-0.011	30.171	0.043	0.043	0.000	0.000	0.000	0.000
84	A	266	GLY	0	0.009	0.010	32.417	0.016	0.016	0.000	0.000	0.000	0.000
85	A	267	ALA	0	-0.015	-0.008	31.884	0.035	0.035	0.000	0.000	0.000	0.000
86	A	268	PRO	0	0.007	0.025	27.408	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	269	VAL	0	-0.021	-0.011	25.541	0.006	0.006	0.000	0.000	0.000	0.000
88	A	270	PHE	0	0.015	0.013	23.395	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	271	HIS	0	0.003	-0.005	18.420	0.051	0.051	0.000	0.000	0.000	0.000
90	A	272	MET	0	0.009	0.024	16.784	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	273	THR	0	-0.092	-0.055	13.888	0.143	0.143	0.000	0.000	0.000	0.000
92	A	274	ASN	0	-0.071	-0.070	10.909	-0.179	-0.179	0.000	0.000	0.000	0.000
93	A	275	TYR	0	0.027	0.008	14.329	0.398	0.398	0.000	0.000	0.000	0.000
94	A	276	PHE	0	-0.050	-0.019	15.898	-0.354	-0.354	0.000	0.000	0.000	0.000
95	A	277	GLU	-1	-0.788	-0.876	17.804	-1.464	-1.464	0.000	0.000	0.000	0.000
96	A	278	GLN	0	0.001	-0.001	21.112	-0.157	-0.157	0.000	0.000	0.000	0.000
97	A	279	PRO	0	0.011	0.008	23.421	0.078	0.078	0.000	0.000	0.000	0.000
98	A	280	VAL	0	-0.044	-0.025	26.880	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	281	SER	0	-0.005	0.003	29.367	0.026	0.026	0.000	0.000	0.000	0.000
100	A	282	ASN	0	0.008	0.022	32.895	0.003	0.003	0.000	0.000	0.000	0.000
101	A	283	ASP	-1	-0.844	-0.917	32.631	-0.764	-0.764	0.000	0.000	0.000	0.000
102	A	284	PHE	0	-0.023	0.000	33.422	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	285	SER	0	0.003	-0.014	28.539	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	286	ASN	0	0.062	0.047	27.934	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	287	CYS	0	-0.061	-0.059	22.277	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	288	MET	0	-0.046	0.007	24.480	0.071	0.071	0.000	0.000	0.000	0.000
107	A	289	VAL	0	0.038	0.025	21.171	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	290	ALA	0	0.022	0.021	19.475	0.164	0.164	0.000	0.000	0.000	0.000
109	A	291	LEU	0	0.038	0.022	17.284	-0.282	-0.282	0.000	0.000	0.000	0.000
110	A	292	GLY	0	0.048	0.022	16.202	0.310	0.310	0.000	0.000	0.000	0.000
111	A	293	GLU	-1	-0.829	-0.918	12.971	-0.876	-0.876	0.000	0.000	0.000	0.000
112	A	294	LEU	0	0.008	0.012	10.703	-0.422	-0.422	0.000	0.000	0.000	0.000
113	A	295	LYS	1	0.856	0.944	9.379	1.628	1.628	0.000	0.000	0.000	0.000
114	A	296	PHE	0	0.050	0.019	12.349	0.577	0.577	0.000	0.000	0.000	0.000
115	A	297	ALA	0	-0.004	-0.007	14.279	-0.359	-0.359	0.000	0.000	0.000	0.000
116	A	298	ALA	0	-0.008	-0.003	16.827	0.225	0.225	0.000	0.000	0.000	0.000
117	A	299	LEU	0	0.001	0.005	19.780	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	301	HIS	0	-0.004	0.001	24.782	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	302	ARG	1	0.889	0.935	28.114	0.859	0.859	0.000	0.000	0.000	0.000
120	A	303	GLU	-1	-0.873	-0.936	31.347	-0.588	-0.588	0.000	0.000	0.000	0.000
121	A	304	ASP	-1	-0.779	-0.893	32.678	-0.581	-0.581	0.000	0.000	0.000	0.000
122	A	305	SER	0	-0.018	-0.026	34.453	0.033	0.033	0.000	0.000	0.000	0.000
123	A	306	ILE	0	-0.041	-0.004	31.650	0.016	0.016	0.000	0.000	0.000	0.000
124	A	307	THR	0	0.004	-0.005	35.090	0.039	0.039	0.000	0.000	0.000	0.000
125	A	308	ILE	0	-0.024	-0.017	32.608	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	309	PRO	0	-0.054	-0.011	33.559	0.026	0.026	0.000	0.000	0.000	0.000
127	A	310	TYR	0	0.095	0.036	35.202	0.012	0.012	0.000	0.000	0.000	0.000
128	A	311	GLN	0	-0.021	0.010	36.772	0.010	0.010	0.000	0.000	0.000	0.000
129	A	312	GLY	0	0.012	-0.003	38.377	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	313	SER	0	-0.020	-0.008	39.358	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	314	GLY	0	0.011	0.001	37.644	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	315	LYS	1	0.943	0.962	36.546	0.338	0.338	0.000	0.000	0.000	0.000
133	A	316	GLY	0	0.049	0.022	32.402	0.009	0.009	0.000	0.000	0.000	0.000
134	A	317	VAL	0	-0.016	0.014	29.289	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	318	SER	0	-0.067	-0.046	25.592	0.008	0.008	0.000	0.000	0.000	0.000
136	A	319	PHE	0	0.098	0.062	24.093	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	320	GLN	0	-0.024	-0.017	20.650	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	321	LEU	0	-0.008	0.007	16.000	0.033	0.033	0.000	0.000	0.000	0.000
139	A	322	VAL	0	-0.012	-0.011	16.237	-0.178	-0.178	0.000	0.000	0.000	0.000
140	A	323	LYS	1	0.927	0.972	8.111	5.899	5.899	0.000	0.000	0.000	0.000
141	A	324	LEU	0	-0.030	-0.005	11.317	-0.516	-0.516	0.000	0.000	0.000	0.000
142	A	325	GLY	0	0.045	0.023	8.352	0.379	0.379	0.000	0.000	0.000	0.000
143	A	326	VAL	0	0.051	0.025	9.396	0.568	0.568	0.000	0.000	0.000	0.000
144	A	327	TRP	0	0.009	0.002	8.716	0.732	0.732	0.000	0.000	0.000	0.000
145	A	328	LYS	1	0.924	0.963	8.426	3.764	3.764	0.000	0.000	0.000	0.000
149	A	332	ASP	-1	-0.741	-0.842	6.703	-6.470	-6.470	0.000	0.000	0.000	0.000
150	A	333	MET	0	-0.067	-0.041	9.615	0.377	0.377	0.000	0.000	0.000	0.000
151	A	334	ARG	1	0.925	0.976	12.681	2.617	2.617	0.000	0.000	0.000	0.000
152	A	335	SER	0	-0.028	-0.010	16.456	0.001	0.001	0.000	0.000	0.000	0.000
153	A	336	TRP	0	-0.016	0.001	18.652	0.063	0.063	0.000	0.000	0.000	0.000
154	A	337	VAL	0	-0.020	-0.002	19.546	0.048	0.048	0.000	0.000	0.000	0.000
155	A	338	PRO	0	-0.014	-0.012	22.487	0.040	0.040	0.000	0.000	0.000	0.000
156	A	339	LEU	0	0.001	0.001	25.249	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	340	SER	0	-0.083	-0.069	26.362	0.035	0.035	0.000	0.000	0.000	0.000
158	A	341	THR	0	-0.043	-0.021	28.218	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	342	ASP	-1	-0.862	-0.904	29.087	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	343	ASP	-1	-0.846	-0.933	32.460	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	344	PRO	0	0.011	-0.011	35.349	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	345	VAL	0	-0.031	-0.009	38.643	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	346	ILE	0	-0.019	0.002	34.303	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	347	ASP	-1	-0.777	-0.873	38.301	-0.256	-0.256	0.000	0.000	0.000	0.000
165	A	348	ARG	1	0.878	0.934	36.922	0.359	0.359	0.000	0.000	0.000	0.000
166	A	349	LEU	0	0.009	0.003	31.039	0.009	0.009	0.000	0.000	0.000	0.000
167	A	350	TYR	0	0.038	0.025	35.023	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	351	LEU	0	-0.060	-0.044	29.870	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	352	SER	0	-0.004	-0.016	33.057	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	353	SER	0	-0.025	-0.003	30.244	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	354	HIS	0	-0.010	0.009	27.856	0.054	0.054	0.000	0.000	0.000	0.000
172	A	355	ARG	1	0.856	0.919	25.151	0.745	0.745	0.000	0.000	0.000	0.000
173	A	356	GLY	0	0.077	0.022	23.341	0.106	0.106	0.000	0.000	0.000	0.000
174	A	357	VAL	0	-0.083	-0.040	20.763	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	358	ILE	0	-0.063	-0.028	14.557	0.043	0.043	0.000	0.000	0.000	0.000
176	A	359	ALA	0	-0.021	-0.024	17.763	0.012	0.012	0.000	0.000	0.000	0.000
177	A	360	ASP	-1	-0.913	-0.953	16.647	0.494	0.494	0.000	0.000	0.000	0.000
178	A	361	ASN	0	-0.064	-0.028	11.468	-0.425	-0.425	0.000	0.000	0.000	0.000
179	A	362	GLN	0	-0.043	-0.030	14.438	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	363	ALA	0	-0.003	0.010	17.631	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	364	LYS	1	0.883	0.948	19.291	0.360	0.360	0.000	0.000	0.000	0.000
182	A	365	TRP	0	0.005	-0.006	19.826	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	366	ALA	0	-0.001	0.007	25.946	0.056	0.056	0.000	0.000	0.000	0.000
184	A	367	VAL	0	0.025	0.013	29.379	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	368	PRO	0	0.022	0.020	31.946	0.041	0.041	0.000	0.000	0.000	0.000
186	A	369	THR	0	-0.027	-0.019	33.507	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	370	THR	0	-0.005	0.009	36.601	0.015	0.015	0.000	0.000	0.000	0.000
188	A	371	ARG	1	0.879	0.919	37.812	0.158	0.158	0.000	0.000	0.000	0.000
189	A	372	THR	0	0.020	0.025	41.286	0.006	0.006	0.000	0.000	0.000	0.000
190	A	373	ASP	-1	-0.794	-0.893	42.982	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	374	ASP	-1	-0.747	-0.869	45.172	-0.195	-0.195	0.000	0.000	0.000	0.000
192	A	375	LYS	1	0.873	0.940	46.333	0.187	0.187	0.000	0.000	0.000	0.000
193	A	376	LEU	0	0.028	0.001	47.929	0.006	0.006	0.000	0.000	0.000	0.000
194	A	377	ARG	1	0.874	0.962	42.511	0.092	0.092	0.000	0.000	0.000	0.000
195	A	378	MET	0	-0.008	-0.001	44.775	0.008	0.008	0.000	0.000	0.000	0.000
196	A	379	GLU	-1	-0.878	-0.919	48.164	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	380	THR	0	-0.033	0.010	51.625	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	381	CYS	0	-0.022	-0.011	45.104	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	382	PHE	0	0.006	0.003	49.295	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	383	GLN	0	0.069	0.021	50.689	0.003	0.003	0.000	0.000	0.000	0.000
201	A	384	GLN	0	0.017	0.017	53.646	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	385	ALA	0	-0.073	-0.038	50.607	0.001	0.001	0.000	0.000	0.000	0.000
203	A	386	CYS	0	-0.153	-0.069	50.540	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	387	LYS	1	1.004	1.017	54.637	0.102	0.102	0.000	0.000	0.000	0.000
205	A	388	GLY	0	0.021	-0.035	56.434	0.003	0.003	0.000	0.000	0.000	0.000
206	A	389	LYS	1	0.810	0.916	50.587	0.175	0.175	0.000	0.000	0.000	0.000
207	A	390	ASN	0	0.095	0.010	48.711	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	391	GLN	0	0.013	0.026	51.617	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	392	ALA	0	-0.033	0.005	55.012	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	393	LEU	0	-0.017	-0.005	48.381	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	395	GLU	-1	-0.790	-0.903	51.964	-0.184	-0.184	0.000	0.000	0.000	0.000
212	A	396	ASN	0	-0.099	-0.039	52.936	0.003	0.003	0.000	0.000	0.000	0.000
213	A	397	PRO	0	0.015	0.017	48.169	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	398	GLU	-1	-0.890	-0.956	45.434	-0.343	-0.343	0.000	0.000	0.000	0.000
215	A	399	TRP	0	-0.032	-0.028	38.246	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	400	ALA	0	0.030	0.006	42.290	0.018	0.018	0.000	0.000	0.000	0.000
217	A	401	PRO	0	0.001	0.007	41.196	0.017	0.017	0.000	0.000	0.000	0.000
218	A	402	LEU	0	0.037	0.014	44.147	0.016	0.016	0.000	0.000	0.000	0.000
219	A	403	LYS	1	0.868	0.947	46.983	0.334	0.334	0.000	0.000	0.000	0.000
220	A	404	ASP	-1	-0.951	-0.969	45.114	-0.262	-0.262	0.000	0.000	0.000	0.000
221	A	405	ASN	0	-0.029	-0.002	48.115	0.014	0.014	0.000	0.000	0.000	0.000
222	A	406	ARG	1	0.708	0.805	42.312	0.257	0.257	0.000	0.000	0.000	0.000
223	A	407	ILE	0	-0.009	-0.016	43.822	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	408	PRO	0	-0.073	-0.017	40.015	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	409	SER	0	-0.037	-0.025	38.191	0.018	0.018	0.000	0.000	0.000	0.000
226	A	410	TYR	0	-0.024	-0.048	34.600	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	411	GLY	0	0.009	0.011	32.727	0.031	0.031	0.000	0.000	0.000	0.000
228	A	412	VAL	0	-0.036	-0.033	26.940	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	413	LEU	0	0.018	0.016	25.425	0.027	0.027	0.000	0.000	0.000	0.000
230	A	414	SER	0	-0.040	-0.028	23.007	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	415	VAL	0	0.023	0.002	18.120	0.018	0.018	0.000	0.000	0.000	0.000
232	A	416	ASN	0	0.040	0.013	15.837	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	417	LEU	0	0.047	0.020	12.626	-0.204	-0.204	0.000	0.000	0.000	0.000
234	A	418	SER	0	-0.019	0.012	10.888	-0.768	-0.768	0.000	0.000	0.000	0.000
235	A	419	LEU	0	0.008	-0.002	7.746	0.318	0.318	0.000	0.000	0.000	0.000
236	A	420	THR	0	-0.008	0.007	11.004	0.280	0.280	0.000	0.000	0.000	0.000
237	A	421	VAL	0	0.077	0.019	13.761	0.120	0.120	0.000	0.000	0.000	0.000
238	A	422	GLU	-1	-0.980	-0.960	15.836	-0.315	-0.315	0.000	0.000	0.000	0.000
239	A	423	LEU	0	-0.063	-0.022	14.967	0.016	0.016	0.000	0.000	0.000	0.000
240	A	424	LYS	1	0.965	0.957	18.648	0.375	0.375	0.000	0.000	0.000	0.000
241	A	425	ILE	0	-0.028	0.000	22.167	0.021	0.021	0.000	0.000	0.000	0.000
242	A	426	LYS	1	0.990	1.002	22.812	0.138	0.138	0.000	0.000	0.000	0.000
243	A	427	ILE	0	0.017	0.018	25.806	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	428	ALA	0	0.009	0.013	29.037	0.057	0.057	0.000	0.000	0.000	0.000
245	A	429	SER	0	0.015	0.003	30.990	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	430	GLY	0	0.029	0.012	34.492	0.039	0.039	0.000	0.000	0.000	0.000
247	A	431	PHE	0	0.013	-0.011	37.413	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	432	GLY	0	0.023	0.008	39.568	0.014	0.014	0.000	0.000	0.000	0.000
249	A	433	PRO	0	-0.026	0.000	39.962	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	434	LEU	0	0.034	0.026	41.529	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	435	ILE	0	-0.021	-0.003	37.981	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	436	THR	0	0.024	0.000	41.965	0.001	0.001	0.000	0.000	0.000	0.000
253	A	437	HIS	0	-0.008	-0.012	39.541	0.011	0.011	0.000	0.000	0.000	0.000
254	A	438	GLY	0	0.071	0.040	37.969	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	439	SER	0	-0.030	-0.013	37.707	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	440	GLY	0	-0.006	-0.007	33.736	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	441	MET	0	-0.028	-0.001	31.992	0.055	0.055	0.000	0.000	0.000	0.000
258	A	442	ASP	-1	-0.785	-0.841	28.986	-0.775	-0.775	0.000	0.000	0.000	0.000
259	A	443	LEU	0	-0.021	-0.006	26.369	0.070	0.070	0.000	0.000	0.000	0.000
260	A	444	TYR	0	-0.032	-0.044	26.185	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	445	LYS	1	0.948	0.978	20.531	0.498	0.498	0.000	0.000	0.000	0.000
262	A	446	THR	0	0.010	0.013	26.355	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	447	ASN	0	-0.050	-0.046	27.653	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	448	HIS	0	0.018	0.026	28.613	0.060	0.060	0.000	0.000	0.000	0.000
265	A	449	ASN	0	0.024	-0.006	23.424	-0.114	-0.114	0.000	0.000	0.000	0.000
266	A	450	ASN	0	-0.026	-0.024	24.704	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	451	VAL	0	0.051	0.045	27.043	0.001	0.001	0.000	0.000	0.000	0.000
268	A	452	TYR	0	-0.054	-0.030	22.578	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	453	TRP	0	0.014	0.016	29.294	0.033	0.033	0.000	0.000	0.000	0.000
270	A	454	LEU	0	-0.011	-0.012	30.207	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	455	THR	0	-0.017	-0.011	32.238	0.027	0.027	0.000	0.000	0.000	0.000
272	A	456	ILE	0	-0.001	0.000	33.588	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	457	PRO	0	0.008	0.007	35.149	0.021	0.021	0.000	0.000	0.000	0.000
274	A	458	PRO	0	0.053	0.029	37.817	0.017	0.017	0.000	0.000	0.000	0.000
275	A	459	MET	0	-0.034	0.006	41.228	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	460	LYS	1	0.985	0.983	43.014	0.405	0.405	0.000	0.000	0.000	0.000
277	A	461	ASN	0	-0.025	-0.017	45.250	0.014	0.014	0.000	0.000	0.000	0.000
278	A	462	LEU	0	0.065	0.059	47.248	0.014	0.014	0.000	0.000	0.000	0.000
279	A	463	ALA	0	0.015	-0.002	45.555	0.017	0.017	0.000	0.000	0.000	0.000
280	A	464	LEU	0	0.004	0.021	44.222	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	465	GLY	0	-0.018	0.009	40.257	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	466	VAL	0	-0.028	-0.022	38.739	0.024	0.024	0.000	0.000	0.000	0.000
283	A	467	ILE	0	-0.006	0.002	35.343	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	468	ASN	0	0.052	0.023	36.207	0.044	0.044	0.000	0.000	0.000	0.000
285	A	469	THR	0	0.009	-0.001	33.973	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	470	LEU	0	-0.023	-0.008	29.528	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	471	GLU	-1	-0.881	-0.939	30.817	0.037	0.037	0.000	0.000	0.000	0.000
288	A	472	TRP	0	-0.022	-0.037	25.143	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	473	ILE	0	-0.044	-0.005	25.588	0.028	0.028	0.000	0.000	0.000	0.000
290	A	474	PRO	0	0.010	-0.001	29.907	0.001	0.001	0.000	0.000	0.000	0.000
291	A	475	ARG	1	0.972	0.970	32.384	-0.084	-0.084	0.000	0.000	0.000	0.000
292	A	476	PHE	0	0.022	0.036	31.556	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	477	LYS	1	0.863	0.932	33.870	0.091	0.091	0.000	0.000	0.000	0.000
294	A	478	VAL	0	0.029	0.023	34.916	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	479	SER	0	-0.003	0.000	36.904	0.016	0.016	0.000	0.000	0.000	0.000
296	A	480	PRO	0	-0.007	-0.012	38.389	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	481	ASN	0	-0.064	-0.032	38.326	0.029	0.029	0.000	0.000	0.000	0.000
298	A	482	LEU	0	0.002	-0.003	39.867	0.010	0.010	0.000	0.000	0.000	0.000
299	A	483	PHE	0	0.040	0.014	40.485	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	484	THR	0	-0.027	0.005	42.441	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	485	VAL	0	0.001	0.007	45.206	0.012	0.012	0.000	0.000	0.000	0.000
302	A	486	PRO	0	0.019	-0.013	48.379	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	487	ILE	0	-0.043	-0.001	49.713	0.003	0.003	0.000	0.000	0.000	0.000
304	A	488	LYS	1	0.923	0.957	51.962	0.063	0.063	0.000	0.000	0.000	0.000
305	A	489	GLU	-1	-0.922	-0.972	54.408	-0.083	-0.083	0.000	0.000	0.000	0.000
306	A	490	ALA	0	-0.055	-0.012	51.767	0.001	0.001	0.000	0.000	0.000	0.000
307	A	491	GLY	0	0.018	-0.009	51.802	0.001	0.001	0.000	0.000	0.000	0.000
308	A	492	GLU	-1	-0.895	-0.932	49.653	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	493	ASP	-1	-0.943	-0.983	44.037	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	495	HIS	0	0.052	0.010	44.779	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	496	ALA	0	0.035	0.025	45.768	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	497	PRO	0	0.033	0.028	43.914	0.008	0.008	0.000	0.000	0.000	0.000
313	A	498	THR	0	-0.022	-0.035	45.809	0.014	0.014	0.000	0.000	0.000	0.000
314	A	499	TYR	0	-0.050	-0.055	48.079	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	500	LEU	0	-0.031	0.014	49.368	0.016	0.016	0.000	0.000	0.000	0.000
316	A	501	PRO	0	-0.027	-0.009	52.128	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	502	ALA	0	-0.007	-0.014	54.813	0.006	0.006	0.000	0.000	0.000	0.000
318	A	503	GLU	-1	-0.871	-0.930	56.645	-0.164	-0.164	0.000	0.000	0.000	0.000
319	A	504	VAL	0	-0.078	0.006	56.275	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	505	ASP	-1	-0.839	-0.913	55.724	-0.207	-0.207	0.000	0.000	0.000	0.000
321	A	506	GLY	0	-0.031	-0.041	52.244	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	507	ASP	-1	-0.827	-0.890	51.968	-0.302	-0.302	0.000	0.000	0.000	0.000
323	A	508	VAL	0	0.041	0.021	45.641	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	509	LYS	1	0.793	0.902	46.028	0.332	0.332	0.000	0.000	0.000	0.000
325	A	510	LEU	0	-0.032	-0.014	39.667	0.002	0.002	0.000	0.000	0.000	0.000
326	A	511	SER	0	-0.008	-0.014	40.621	0.001	0.001	0.000	0.000	0.000	0.000
327	A	512	SER	0	0.012	0.010	35.506	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	513	ASN	0	-0.034	-0.019	30.755	0.027	0.027	0.000	0.000	0.000	0.000
329	A	514	LEU	0	0.044	0.019	34.076	0.004	0.004	0.000	0.000	0.000	0.000
330	A	515	VAL	0	0.005	0.018	29.269	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	516	ILE	0	0.004	0.009	29.869	0.044	0.044	0.000	0.000	0.000	0.000
332	A	517	LEU	0	-0.006	0.005	29.383	-0.062	-0.062	0.000	0.000	0.000	0.000
333	A	518	PRO	0	-0.020	-0.011	26.173	0.053	0.053	0.000	0.000	0.000	0.000
334	A	519	GLY	0	0.036	0.019	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	520	GLN	0	-0.004	0.022	31.776	0.003	0.003	0.000	0.000	0.000	0.000
336	A	521	ASP	-1	-0.868	-0.924	33.926	-0.092	-0.092	0.000	0.000	0.000	0.000
337	A	522	LEU	0	-0.038	-0.006	34.167	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	523	GLN	0	-0.017	-0.001	34.208	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	524	TYR	0	0.005	-0.012	34.001	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	525	VAL	0	0.003	-0.004	33.490	0.022	0.022	0.000	0.000	0.000	0.000
341	A	526	LEU	0	-0.014	0.009	35.115	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	527	ALA	0	0.005	0.000	37.054	0.015	0.015	0.000	0.000	0.000	0.000
343	A	528	THR	0	0.002	0.007	38.882	0.006	0.006	0.000	0.000	0.000	0.000
344	A	529	TYR	0	0.001	-0.006	41.615	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	530	ASP	-1	-0.811	-0.916	43.399	-0.333	-0.333	0.000	0.000	0.000	0.000
346	A	531	THR	0	-0.089	-0.059	46.988	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	532	SER	0	0.083	0.061	49.767	0.013	0.013	0.000	0.000	0.000	0.000
348	A	533	ARG	1	0.907	0.933	49.263	0.285	0.285	0.000	0.000	0.000	0.000
349	A	534	VAL	0	-0.030	-0.003	52.166	0.002	0.002	0.000	0.000	0.000	0.000
350	A	535	GLU	-1	-0.928	-0.968	48.634	-0.382	-0.382	0.000	0.000	0.000	0.000
351	A	536	HIS	0	-0.007	0.018	46.583	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	537	ALA	0	-0.007	0.004	44.432	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	538	VAL	0	-0.026	-0.018	38.038	0.001	0.001	0.000	0.000	0.000	0.000
354	A	539	VAL	0	-0.010	0.004	41.368	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	540	TYR	0	0.028	-0.007	35.016	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	541	TYR	0	0.037	0.006	39.675	0.020	0.020	0.000	0.000	0.000	0.000
357	A	542	VAL	0	-0.023	-0.008	37.011	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	543	TYR	0	0.043	0.012	38.669	0.023	0.023	0.000	0.000	0.000	0.000
359	A	544	SER	0	0.022	0.003	38.468	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	545	PRO	0	0.056	0.038	38.976	0.004	0.004	0.000	0.000	0.000	0.000
361	A	546	SER	0	-0.046	-0.032	42.029	0.018	0.018	0.000	0.000	0.000	0.000
362	A	547	ARG	1	0.904	0.973	42.887	0.232	0.232	0.000	0.000	0.000	0.000
363	A	548	SER	0	0.034	0.018	43.060	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	549	PHE	0	-0.058	-0.032	39.101	0.014	0.014	0.000	0.000	0.000	0.000
365	A	550	SER	0	0.024	-0.003	42.861	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	551	TYR	0	0.022	0.002	40.981	0.009	0.009	0.000	0.000	0.000	0.000
367	A	552	PHE	0	0.059	0.028	42.814	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	553	TYR	0	0.016	-0.003	37.978	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	554	PRO	0	0.000	-0.005	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	555	PHE	0	-0.041	-0.007	41.018	0.004	0.004	0.000	0.000	0.000	0.000
371	A	556	ARG	1	0.878	0.953	40.410	0.457	0.457	0.000	0.000	0.000	0.000
372	A	557	LEU	0	0.054	0.026	40.754	0.004	0.004	0.000	0.000	0.000	0.000
373	A	558	PRO	0	-0.018	-0.033	43.707	0.016	0.016	0.000	0.000	0.000	0.000
374	A	559	ILE	0	0.008	0.013	44.836	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	560	LYS	1	0.907	0.962	46.794	0.398	0.398	0.000	0.000	0.000	0.000
376	A	561	GLY	0	0.081	0.059	45.966	0.013	0.013	0.000	0.000	0.000	0.000
377	A	562	VAL	0	-0.019	-0.009	46.104	0.006	0.006	0.000	0.000	0.000	0.000
378	A	563	PRO	0	-0.020	-0.019	41.950	-0.021	-0.021	0.000	0.000	0.000	0.000
379	A	564	ILE	0	-0.022	-0.009	39.797	0.022	0.022	0.000	0.000	0.000	0.000
380	A	565	GLU	-1	-0.906	-0.958	34.175	-0.744	-0.744	0.000	0.000	0.000	0.000
381	A	566	LEU	0	-0.024	-0.013	36.563	0.001	0.001	0.000	0.000	0.000	0.000
382	A	567	GLN	0	-0.039	-0.001	27.867	0.024	0.024	0.000	0.000	0.000	0.000
383	A	568	VAL	0	0.022	-0.005	32.259	0.001	0.001	0.000	0.000	0.000	0.000
384	A	569	GLU	-1	-0.819	-0.897	25.846	-1.182	-1.182	0.000	0.000	0.000	0.000
385	A	570	CYS	0	-0.041	-0.007	29.140	0.006	0.006	0.000	0.000	0.000	0.000
386	A	571	PHE	0	0.031	0.013	26.626	-0.018	-0.018	0.000	0.000	0.000	0.000
387	A	572	THR	0	0.010	0.003	28.558	0.031	0.031	0.000	0.000	0.000	0.000
388	A	573	TRP	0	-0.036	-0.025	26.408	-0.031	-0.031	0.000	0.000	0.000	0.000
389	A	574	ASP	-1	-0.897	-0.950	29.623	-0.407	-0.407	0.000	0.000	0.000	0.000
390	A	575	LYS	1	0.947	0.963	31.729	0.287	0.287	0.000	0.000	0.000	0.000
391	A	576	LYS	1	0.902	0.978	33.542	0.455	0.455	0.000	0.000	0.000	0.000
392	A	577	LEU	0	0.007	0.014	32.365	-0.028	-0.028	0.000	0.000	0.000	0.000
393	A	578	TRP	0	0.015	0.005	30.476	0.001	0.001	0.000	0.000	0.000	0.000
394	A	580	ARG	1	0.892	0.940	27.674	1.039	1.039	0.000	0.000	0.000	0.000
395	A	581	HIS	0	-0.032	-0.012	31.459	0.009	0.009	0.000	0.000	0.000	0.000
396	A	582	PHE	0	0.026	0.004	28.312	-0.031	-0.031	0.000	0.000	0.000	0.000
397	A	583	CYS	0	-0.010	0.005	33.661	0.030	0.030	0.000	0.000	0.000	0.000
398	A	584	VAL	0	-0.004	0.002	35.728	-0.017	-0.017	0.000	0.000	0.000	0.000
399	A	585	LEU	0	-0.004	-0.016	38.320	0.031	0.031	0.000	0.000	0.000	0.000
400	A	586	ALA	0	-0.016	-0.009	42.029	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	587	ASP	-1	-0.871	-0.917	44.022	-0.464	-0.464	0.000	0.000	0.000	0.000
402	A	588	SER	0	-0.009	-0.023	46.277	0.012	0.012	0.000	0.000	0.000	0.000
403	A	589	GLU	-1	-0.930	-0.953	49.314	-0.390	-0.390	0.000	0.000	0.000	0.000
404	A	590	SER	0	-0.010	-0.011	47.962	0.002	0.002	0.000	0.000	0.000	0.000
405	A	591	GLY	0	-0.008	0.010	46.195	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	592	GLY	0	0.020	0.019	43.003	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	593	HIS	0	0.018	-0.004	38.704	0.013	0.013	0.000	0.000	0.000	0.000
408	A	594	ILE	0	0.018	0.026	38.651	-0.045	-0.045	0.000	0.000	0.000	0.000
409	A	595	THR	0	0.020	0.004	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	596	HIS	0	0.000	0.016	37.203	0.004	0.004	0.000	0.000	0.000	0.000
411	A	597	SER	0	-0.004	-0.016	32.576	-0.029	-0.029	0.000	0.000	0.000	0.000
412	A	598	GLY	0	-0.032	-0.019	34.176	0.036	0.036	0.000	0.000	0.000	0.000
413	A	599	MET	0	-0.019	-0.008	28.716	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	600	VAL	0	-0.018	-0.012	33.800	0.035	0.035	0.000	0.000	0.000	0.000
415	A	601	GLY	0	0.046	0.026	34.843	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	602	MET	0	-0.036	-0.035	35.690	0.046	0.046	0.000	0.000	0.000	0.000
417	A	603	GLY	0	0.000	0.001	37.511	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	604	VAL	0	0.006	-0.002	39.862	0.006	0.006	0.000	0.000	0.000	0.000
419	A	605	SER	0	-0.024	0.008	42.746	0.000	0.000	0.000	0.000	0.000	0.000
420	A	606	CYS	0	-0.033	-0.006	45.386	0.016	0.016	0.000	0.000	0.000	0.000
421	A	607	NME	0	0.042	0.033	48.826	-0.012	-0.012	0.000	0.000	0.000	0.000
422	B	1	GLY	1	0.803	0.889	47.229	0.231	0.231	0.000	0.000	0.000	0.000
423	B	2	GLU	-1	-0.953	-0.972	48.335	-0.157	-0.157	0.000	0.000	0.000	0.000
424	B	3	LEU	0	0.003	-0.002	50.927	-0.003	-0.003	0.000	0.000	0.000	0.000
425	B	4	GLU	-1	-0.803	-0.855	53.518	-0.139	-0.139	0.000	0.000	0.000	0.000
426	B	5	THR	0	0.006	-0.018	56.973	0.002	0.002	0.000	0.000	0.000	0.000
427	B	6	SER	0	-0.041	-0.017	59.606	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	7	ASP	-1	-0.884	-0.935	59.969	-0.068	-0.068	0.000	0.000	0.000	0.000
429	B	8	VAL	0	-0.082	-0.055	61.776	0.007	0.007	0.000	0.000	0.000	0.000
430	B	9	VAL	0	0.006	0.025	65.024	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	10	THR	0	-0.051	-0.046	67.265	0.006	0.006	0.000	0.000	0.000	0.000
432	B	11	VAL	0	-0.003	0.002	70.908	-0.004	-0.004	0.000	0.000	0.000	0.000
433	B	12	VAL	0	-0.007	0.002	73.451	0.004	0.004	0.000	0.000	0.000	0.000
434	B	13	LEU	0	0.026	0.005	75.940	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	14	GLY	0	0.005	0.004	76.788	0.001	0.001	0.000	0.000	0.000	0.000
436	B	15	GLN	0	-0.063	-0.026	76.523	-0.004	-0.004	0.000	0.000	0.000	0.000
437	B	16	ASP	-1	-0.804	-0.920	73.067	-0.059	-0.059	0.000	0.000	0.000	0.000
438	B	17	ALA	0	-0.021	-0.007	69.008	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	18	LYS	1	0.923	0.961	64.388	0.096	0.096	0.000	0.000	0.000	0.000
440	B	19	LEU	0	0.029	0.014	62.872	0.001	0.001	0.000	0.000	0.000	0.000
441	B	20	PRO	0	-0.049	-0.033	61.669	-0.006	-0.006	0.000	0.000	0.000	0.000
442	B	21	CYS	0	-0.020	0.019	55.893	-0.001	-0.001	0.000	0.000	0.000	0.000
443	B	22	PHE	0	0.004	0.027	57.605	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	23	TYR	0	-0.037	-0.038	48.083	0.002	0.002	0.000	0.000	0.000	0.000
445	B	24	ARG	1	0.813	0.872	53.891	0.152	0.152	0.000	0.000	0.000	0.000
446	B	25	GLY	0	0.045	0.004	50.801	-0.004	-0.004	0.000	0.000	0.000	0.000
447	B	26	ASP	-1	-0.940	-0.939	48.217	-0.283	-0.283	0.000	0.000	0.000	0.000
448	B	27	SER	0	0.005	-0.025	51.465	0.001	0.001	0.000	0.000	0.000	0.000
449	B	28	GLY	0	0.026	0.038	48.498	0.001	0.001	0.000	0.000	0.000	0.000
450	B	29	GLU	-1	-0.896	-0.920	47.394	-0.255	-0.255	0.000	0.000	0.000	0.000
451	B	30	GLN	0	0.008	0.011	49.703	0.018	0.018	0.000	0.000	0.000	0.000
452	B	31	VAL	0	0.035	0.002	50.735	-0.005	-0.005	0.000	0.000	0.000	0.000
453	B	32	GLY	0	0.018	-0.013	50.573	-0.004	-0.004	0.000	0.000	0.000	0.000
454	B	33	GLN	0	-0.054	-0.033	50.489	0.005	0.005	0.000	0.000	0.000	0.000
455	B	34	VAL	0	0.009	-0.005	52.726	-0.005	-0.005	0.000	0.000	0.000	0.000
456	B	35	ALA	0	-0.021	0.006	53.448	0.006	0.006	0.000	0.000	0.000	0.000
457	B	36	TRP	0	0.000	-0.014	55.324	0.003	0.003	0.000	0.000	0.000	0.000
458	B	37	ALA	0	0.045	0.014	56.265	0.004	0.004	0.000	0.000	0.000	0.000
459	B	38	ARG	1	0.854	0.938	58.302	0.027	0.027	0.000	0.000	0.000	0.000
460	B	39	VAL	0	-0.045	-0.029	56.398	0.000	0.000	0.000	0.000	0.000	0.000
461	B	40	ASP	-1	-0.894	-0.947	54.630	0.008	0.008	0.000	0.000	0.000	0.000
462	B	41	ALA	0	-0.020	-0.007	56.827	0.002	0.002	0.000	0.000	0.000	0.000
463	B	42	GLY	0	-0.009	0.015	58.384	0.004	0.004	0.000	0.000	0.000	0.000
464	B	43	GLU	-1	-0.961	-0.987	59.348	0.025	0.025	0.000	0.000	0.000	0.000
465	B	44	GLY	0	0.017	0.000	57.532	0.003	0.003	0.000	0.000	0.000	0.000
466	B	45	ALA	0	-0.069	-0.017	55.272	-0.004	-0.004	0.000	0.000	0.000	0.000
467	B	46	GLN	0	-0.038	-0.009	57.177	0.002	0.002	0.000	0.000	0.000	0.000
468	B	47	GLU	-1	-0.883	-0.949	55.982	-0.085	-0.085	0.000	0.000	0.000	0.000
469	B	48	LEU	0	-0.062	-0.028	58.763	0.005	0.005	0.000	0.000	0.000	0.000
470	B	49	ALA	0	0.007	-0.015	59.845	0.001	0.001	0.000	0.000	0.000	0.000
471	B	50	LEU	0	-0.005	0.012	53.508	-0.004	-0.004	0.000	0.000	0.000	0.000
472	B	51	LEU	0	0.003	0.006	57.570	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	52	HIS	0	0.018	-0.004	52.609	-0.014	-0.014	0.000	0.000	0.000	0.000
474	B	53	SER	0	0.081	0.063	53.636	0.004	0.004	0.000	0.000	0.000	0.000
475	B	54	LYS	1	0.850	0.967	55.369	0.184	0.184	0.000	0.000	0.000	0.000
476	B	55	TYR	0	-0.019	0.015	57.330	0.000	0.000	0.000	0.000	0.000	0.000
477	B	56	GLY	0	-0.012	0.001	59.841	0.007	0.007	0.000	0.000	0.000	0.000
478	B	57	LEU	0	-0.012	-0.011	61.403	-0.003	-0.003	0.000	0.000	0.000	0.000
479	B	58	HIS	0	-0.019	0.013	59.083	0.003	0.003	0.000	0.000	0.000	0.000
480	B	59	VAL	0	0.045	0.030	61.393	-0.001	-0.001	0.000	0.000	0.000	0.000
481	B	60	SER	0	0.020	0.012	60.735	0.003	0.003	0.000	0.000	0.000	0.000
482	B	61	PRO	0	0.028	-0.007	62.888	0.002	0.002	0.000	0.000	0.000	0.000
483	B	62	ALA	0	-0.026	-0.009	65.682	0.000	0.000	0.000	0.000	0.000	0.000
484	B	63	TYR	0	0.012	-0.021	64.868	0.001	0.001	0.000	0.000	0.000	0.000
485	B	64	GLU	-1	-0.910	-0.952	67.582	-0.064	-0.064	0.000	0.000	0.000	0.000
486	B	65	GLY	0	-0.010	-0.004	69.026	0.002	0.002	0.000	0.000	0.000	0.000
487	B	66	ARG	1	0.753	0.879	69.503	0.043	0.043	0.000	0.000	0.000	0.000
488	B	67	VAL	0	-0.013	-0.011	64.217	0.001	0.001	0.000	0.000	0.000	0.000
489	B	68	GLU	-1	-0.933	-0.957	67.184	-0.078	-0.078	0.000	0.000	0.000	0.000
490	B	69	GLN	0	0.052	0.025	63.241	-0.006	-0.006	0.000	0.000	0.000	0.000
491	B	70	PRO	0	0.010	0.007	65.344	0.003	0.003	0.000	0.000	0.000	0.000
492	B	71	PRO	0	0.016	0.007	67.821	-0.004	-0.004	0.000	0.000	0.000	0.000
493	B	72	PRO	0	-0.039	-0.008	68.637	-0.004	-0.004	0.000	0.000	0.000	0.000
494	B	73	PRO	0	0.004	-0.007	67.571	0.003	0.003	0.000	0.000	0.000	0.000
495	B	74	ARG	1	0.896	0.938	62.834	0.122	0.122	0.000	0.000	0.000	0.000
496	B	75	ASN	0	0.027	0.010	60.212	-0.010	-0.010	0.000	0.000	0.000	0.000
497	B	76	PRO	0	0.085	0.043	57.274	0.006	0.006	0.000	0.000	0.000	0.000
498	B	77	LEU	0	-0.029	-0.005	54.359	-0.005	-0.005	0.000	0.000	0.000	0.000
499	B	78	ASP	-1	-0.890	-0.924	57.414	-0.116	-0.116	0.000	0.000	0.000	0.000
500	B	79	GLY	0	0.042	0.019	58.092	0.002	0.002	0.000	0.000	0.000	0.000
501	B	80	SER	0	-0.066	-0.068	59.060	0.009	0.009	0.000	0.000	0.000	0.000
502	B	81	VAL	0	-0.023	-0.003	62.048	-0.002	-0.002	0.000	0.000	0.000	0.000
503	B	82	LEU	0	-0.048	-0.026	64.491	0.002	0.002	0.000	0.000	0.000	0.000
504	B	83	LEU	0	0.016	0.009	66.951	-0.001	-0.001	0.000	0.000	0.000	0.000
505	B	84	ARG	1	0.926	0.966	68.971	0.068	0.068	0.000	0.000	0.000	0.000
506	B	85	ASN	0	-0.027	-0.013	72.540	0.003	0.003	0.000	0.000	0.000	0.000
507	B	86	ALA	0	0.011	0.020	72.695	0.001	0.001	0.000	0.000	0.000	0.000
508	B	87	VAL	0	0.047	0.018	72.650	0.003	0.003	0.000	0.000	0.000	0.000
509	B	88	GLN	0	0.014	-0.005	72.161	0.001	0.001	0.000	0.000	0.000	0.000
510	B	89	ALA	0	0.008	0.016	70.844	0.003	0.003	0.000	0.000	0.000	0.000
511	B	90	ASP	-1	-0.782	-0.868	68.159	-0.036	-0.036	0.000	0.000	0.000	0.000
512	B	91	GLU	-1	-0.803	-0.892	67.276	-0.025	-0.025	0.000	0.000	0.000	0.000
513	B	92	GLY	0	-0.011	-0.009	64.399	0.004	0.004	0.000	0.000	0.000	0.000
514	B	93	GLU	-1	-0.826	-0.917	58.013	-0.038	-0.038	0.000	0.000	0.000	0.000
515	B	94	TYR	0	-0.049	-0.046	59.997	0.002	0.002	0.000	0.000	0.000	0.000
516	B	95	GLU	-1	-0.859	-0.930	52.684	-0.075	-0.075	0.000	0.000	0.000	0.000
517	B	97	ARG	1	0.898	0.937	49.739	0.083	0.083	0.000	0.000	0.000	0.000
518	B	98	VAL	0	0.006	0.001	51.077	-0.001	-0.001	0.000	0.000	0.000	0.000
519	B	99	SER	0	-0.059	-0.018	47.326	-0.004	-0.004	0.000	0.000	0.000	0.000
520	B	100	THR	0	-0.010	-0.018	46.721	0.008	0.008	0.000	0.000	0.000	0.000
521	B	101	PHE	0	-0.017	0.005	44.998	-0.011	-0.011	0.000	0.000	0.000	0.000
522	B	102	PRO	0	0.034	-0.005	42.269	0.003	0.003	0.000	0.000	0.000	0.000
523	B	103	ALA	0	0.025	0.000	40.988	-0.005	-0.005	0.000	0.000	0.000	0.000
524	B	104	GLY	0	0.019	0.031	42.685	0.010	0.010	0.000	0.000	0.000	0.000
525	B	105	SER	0	-0.031	-0.018	43.787	0.011	0.011	0.000	0.000	0.000	0.000
526	B	106	PHE	0	-0.018	0.003	45.738	0.003	0.003	0.000	0.000	0.000	0.000
527	B	107	GLN	0	-0.008	-0.021	47.219	0.012	0.012	0.000	0.000	0.000	0.000
528	B	108	ALA	0	0.010	0.015	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	109	ARG	1	0.891	0.944	53.350	0.045	0.045	0.000	0.000	0.000	0.000
530	B	110	LEU	0	0.010	0.020	56.531	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	111	ARG	1	0.959	0.982	60.279	0.036	0.036	0.000	0.000	0.000	0.000
532	B	112	LEU	0	0.012	0.024	63.141	-0.004	-0.004	0.000	0.000	0.000	0.000
533	B	113	ARG	1	0.885	0.939	66.466	0.039	0.039	0.000	0.000	0.000	0.000
534	B	114	VAL	0	0.005	0.000	69.928	-0.004	-0.004	0.000	0.000	0.000	0.000
535	B	115	NME	0	-0.051	-0.012	73.183	0.001	0.001	0.000	0.000	0.000	0.000
536	A	901	HOH	0	-0.014	-0.028	28.474	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	902	HOH	0	-0.001	-0.002	14.982	0.023	0.023	0.000	0.000	0.000	0.000
538	A	903	HOH	0	-0.023	-0.036	43.177	-0.008	-0.008	0.000	0.000	0.000	0.000
539	A	904	HOH	0	0.020	0.011	32.702	-0.023	-0.023	0.000	0.000	0.000	0.000
540	A	905	HOH	0	0.025	0.011	40.403	0.005	0.005	0.000	0.000	0.000	0.000
541	A	906	HOH	0	0.002	-0.009	47.744	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	907	HOH	0	0.008	-0.001	44.370	-0.008	-0.008	0.000	0.000	0.000	0.000
543	A	908	HOH	0	-0.051	-0.061	53.267	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	909	HOH	0	0.029	0.024	44.803	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	910	HOH	0	-0.044	-0.033	40.105	0.003	0.003	0.000	0.000	0.000	0.000
546	A	911	HOH	0	-0.043	-0.030	34.692	0.000	0.000	0.000	0.000	0.000	0.000
547	A	912	HOH	0	-0.008	0.004	30.582	-0.027	-0.027	0.000	0.000	0.000	0.000
548	A	913	HOH	0	-0.013	-0.016	44.441	0.001	0.001	0.000	0.000	0.000	0.000
549	A	914	HOH	0	0.018	0.005	48.739	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	915	HOH	0	0.019	-0.014	54.450	0.004	0.004	0.000	0.000	0.000	0.000
551	A	916	HOH	0	-0.022	-0.025	30.732	-0.019	-0.019	0.000	0.000	0.000	0.000
552	A	917	HOH	0	-0.023	-0.066	55.422	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	918	HOH	0	-0.010	-0.005	14.820	-0.059	-0.059	0.000	0.000	0.000	0.000
554	A	919	HOH	0	0.030	0.025	16.231	-0.035	-0.035	0.000	0.000	0.000	0.000
555	A	920	HOH	0	0.036	0.028	43.595	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	921	HOH	0	-0.015	-0.025	52.940	0.002	0.002	0.000	0.000	0.000	0.000
557	A	922	HOH	0	0.005	-0.001	39.731	0.011	0.011	0.000	0.000	0.000	0.000
558	A	923	HOH	0	-0.001	-0.008	47.918	0.005	0.005	0.000	0.000	0.000	0.000
559	A	924	HOH	0	0.017	0.015	45.534	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	925	HOH	0	-0.008	-0.022	51.136	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	926	HOH	0	-0.020	-0.027	10.358	-0.013	-0.013	0.000	0.000	0.000	0.000
562	A	927	HOH	0	-0.019	-0.006	40.378	0.001	0.001	0.000	0.000	0.000	0.000
563	A	928	HOH	0	-0.026	-0.030	29.465	0.003	0.003	0.000	0.000	0.000	0.000
564	A	929	HOH	0	-0.061	-0.052	47.749	0.003	0.003	0.000	0.000	0.000	0.000
565	A	930	HOH	0	0.022	0.003	32.116	0.016	0.016	0.000	0.000	0.000	0.000
566	A	931	HOH	0	-0.022	-0.020	14.436	0.153	0.153	0.000	0.000	0.000	0.000
567	A	932	HOH	0	0.001	-0.010	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	933	HOH	0	-0.034	-0.023	50.849	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	934	HOH	0	-0.020	-0.023	32.093	0.003	0.003	0.000	0.000	0.000	0.000
570	A	935	HOH	0	0.017	0.014	37.695	-0.011	-0.011	0.000	0.000	0.000	0.000
571	A	936	HOH	0	-0.006	-0.001	11.851	0.139	0.139	0.000	0.000	0.000	0.000
572	A	937	HOH	0	0.030	0.014	23.870	-0.023	-0.023	0.000	0.000	0.000	0.000
573	A	938	HOH	0	0.016	0.001	14.067	-0.026	-0.026	0.000	0.000	0.000	0.000
575	A	940	HOH	0	0.020	0.007	50.014	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	941	HOH	0	-0.013	-0.017	27.301	-0.018	-0.018	0.000	0.000	0.000	0.000
577	A	942	HOH	0	-0.020	-0.020	52.008	0.001	0.001	0.000	0.000	0.000	0.000
578	A	943	HOH	0	-0.021	-0.024	8.724	-0.649	-0.649	0.000	0.000	0.000	0.000
579	A	944	HOH	0	-0.006	0.003	27.815	0.006	0.006	0.000	0.000	0.000	0.000
580	A	945	HOH	0	-0.023	-0.029	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	946	HOH	0	-0.060	-0.039	16.030	-0.036	-0.036	0.000	0.000	0.000	0.000
582	A	947	HOH	0	-0.008	-0.015	23.497	-0.009	-0.009	0.000	0.000	0.000	0.000
583	A	948	HOH	0	-0.035	-0.020	32.760	-0.023	-0.023	0.000	0.000	0.000	0.000
584	A	949	HOH	0	-0.034	-0.030	35.884	-0.011	-0.011	0.000	0.000	0.000	0.000
585	A	950	HOH	0	-0.011	0.001	33.720	0.000	0.000	0.000	0.000	0.000	0.000
586	A	951	HOH	0	0.011	0.005	31.618	0.000	0.000	0.000	0.000	0.000	0.000
588	A	953	HOH	0	0.027	0.016	37.776	0.009	0.009	0.000	0.000	0.000	0.000
589	A	954	HOH	0	0.015	0.007	54.887	0.001	0.001	0.000	0.000	0.000	0.000
590	A	955	HOH	0	0.004	0.017	20.711	0.009	0.009	0.000	0.000	0.000	0.000
591	A	956	HOH	0	-0.024	-0.021	16.805	-0.035	-0.035	0.000	0.000	0.000	0.000
592	A	957	HOH	0	-0.035	-0.032	37.155	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	958	HOH	0	0.007	-0.001	56.992	0.001	0.001	0.000	0.000	0.000	0.000
594	A	959	HOH	0	-0.038	-0.023	52.875	0.002	0.002	0.000	0.000	0.000	0.000
595	A	960	HOH	0	-0.041	-0.035	53.310	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	961	HOH	0	0.032	0.023	15.082	-0.073	-0.073	0.000	0.000	0.000	0.000
597	A	962	HOH	0	0.002	-0.012	26.370	-0.022	-0.022	0.000	0.000	0.000	0.000
598	A	963	HOH	0	-0.021	-0.026	38.081	0.004	0.004	0.000	0.000	0.000	0.000
599	B	201	HOH	0	-0.002	-0.013	57.729	0.001	0.001	0.000	0.000	0.000	0.000
600	B	202	HOH	0	-0.039	-0.044	66.140	0.001	0.001	0.000	0.000	0.000	0.000
601	B	203	HOH	0	-0.036	-0.033	56.272	-0.001	-0.001	0.000	0.000	0.000	0.000
602	B	204	HOH	0	-0.032	-0.020	81.943	0.000	0.000	0.000	0.000	0.000	0.000
603	B	205	HOH	0	0.021	0.018	82.191	-0.001	-0.001	0.000	0.000	0.000	0.000
604	B	206	HOH	0	0.010	0.001	46.487	-0.002	-0.002	0.000	0.000	0.000	0.000
605	C	201	HOH	0	0.000	0.000	33.786	0.001	0.001	0.000	0.000	0.000	0.000
606	C	202	HOH	0	0.000	0.000	36.563	-0.013	-0.013	0.000	0.000	0.000	0.000
607	C	203	HOH	0	0.025	0.019	24.256	-0.002	-0.002	0.000	0.000	0.000	0.000
608	C	204	HOH	0	0.004	0.000	5.604	-1.509	-1.509	0.000	0.000	0.000	0.000
609	C	205	HOH	0	0.000	0.000	14.151	0.093	0.093	0.000	0.000	0.000	0.000
610	C	206	HOH	0	0.045	0.022	30.450	-0.024	-0.024	0.000	0.000	0.000	0.000
611	C	207	HOH	0	-0.013	-0.017	25.961	-0.008	-0.008	0.000	0.000	0.000	0.000
612	C	208	HOH	0	0.009	0.003	19.767	-0.014	-0.014	0.000	0.000	0.000	0.000
613	C	209	HOH	0	0.000	0.000	35.638	-0.003	-0.003	0.000	0.000	0.000	0.000
614	C	210	HOH	0	0.000	0.000	32.057	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:ASP)