FMO DATABASE

FMODB ID: GQ3R1

Calculation Name: 5RLE-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 5RLE

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-01

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	778
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13393729.534502
FMO2-HF: Nuclear repulsion	13150511.954029
FMO2-HF: Total energy	-243217.580473
FMO2-MP2: Total energy	-243909.066191

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-9.962	-9.533	12.727	-6.38	-6.779	-0.01

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.009

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	3	GLY	0	0.041	0.026	3.857	1.766	3.032	-0.018	-0.587	-0.662	0.000
4	A	4	ALA	0	-0.017	-0.004	6.608	-0.471	-0.471	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.763	-0.750	9.794	0.048	0.048	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	-0.033	11.026	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.002	-0.033	13.516	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.123	-0.105	15.538	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.055	-0.033	14.064	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	0.001	13.918	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.026	0.008	9.328	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	-0.002	8.452	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.022	0.000	3.440	0.217	0.432	0.004	-0.082	-0.138	0.000
14	A	14	LEU	0	-0.024	-0.015	4.246	-0.480	-0.361	-0.001	-0.026	-0.092	0.000
15	A	15	ARG	1	0.926	0.981	2.561	0.023	0.817	0.530	-0.400	-0.925	-0.001
16	A	16	CYS	0	-0.030	0.023	7.369	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.034	-0.006	10.145	0.099	0.099	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	0.001	10.766	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.039	0.007	12.769	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.025	0.026	13.167	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.776	0.862	12.626	-0.471	-0.471	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.814	0.920	7.673	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.027	0.030	7.964	0.150	0.150	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.039	0.004	2.761	-0.562	-0.039	0.220	-0.226	-0.518	0.000
25	A	25	LEU	0	-0.011	-0.003	8.336	0.084	0.084	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.075	0.005	10.599	-0.145	-0.145	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.024	-0.020	12.588	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.942	0.971	14.027	0.270	0.270	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.037	0.027	15.014	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.050	-0.024	10.980	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.020	0.016	14.198	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.837	-0.934	17.128	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.810	0.925	14.602	0.078	0.078	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.022	-0.003	14.712	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.017	0.001	17.728	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.042	-0.023	21.036	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.026	-0.018	19.355	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.044	0.022	21.219	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.026	0.000	15.820	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.879	0.942	16.633	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.010	0.016	11.354	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.008	9.089	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	-0.015	5.762	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.027	0.005	3.797	-0.099	0.021	0.003	-0.043	-0.079	0.000
45	A	45	VAL	0	0.016	0.018	2.710	-2.345	-0.613	0.975	-1.136	-1.572	-0.012
46	A	46	ASN	0	0.047	0.037	3.831	0.096	0.165	0.001	0.057	-0.127	0.000
47	A	47	PRO	0	-0.015	-0.009	7.017	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.010	0.005	8.596	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.058	0.028	11.341	0.076	0.076	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.039	0.011	14.174	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.011	-0.012	13.562	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.018	0.003	17.401	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	-0.001	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.004	0.006	22.191	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.072	-0.028	20.983	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.920	19.956	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.002	0.006	19.431	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.003	-0.023	15.572	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.872	15.460	-0.199	-0.199	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.041	0.000	13.438	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.033	-0.054	15.915	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.064	-0.014	19.454	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.005	0.001	14.954	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.003	-0.012	18.375	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.010	14.372	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.009	-0.008	17.476	0.037	0.037	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.022	0.019	19.052	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.006	-0.023	13.840	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.006	0.012	13.480	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.007	-0.026	9.338	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.033	0.015	15.794	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.026	0.033	19.105	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.935	0.939	21.319	0.139	0.139	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.015	-0.015	24.785	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.058	0.010	22.782	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.857	0.966	22.215	0.195	0.195	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.027	0.042	22.167	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.007	0.008	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.008	0.001	24.197	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.042	-0.042	21.657	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.012	0.014	19.543	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.008	0.004	19.341	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.017	-0.006	13.316	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.038	0.003	16.646	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.013	18.682	0.025	0.025	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.024	-0.011	20.539	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.057	0.043	21.440	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.015	-0.017	16.861	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.052	0.033	12.124	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.002	-0.018	12.463	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.092	0.034	10.295	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.031	-0.015	6.996	0.129	0.129	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.007	-0.011	7.615	0.126	0.126	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.932	0.976	13.297	0.605	0.605	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.004	0.013	15.433	0.054	0.054	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.033	-0.002	21.415	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.005	-0.001	18.868	0.015	0.015	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.014	0.000	21.424	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.860	-0.926	23.291	0.047	0.047	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.009	-0.007	14.428	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.043	0.013	19.671	0.007	0.007	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.032	0.038	21.122	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.029	0.028	19.386	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.033	-0.020	17.458	0.016	0.016	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.040	-0.031	18.937	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.030	0.038	21.880	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.726	-0.805	23.395	0.071	0.071	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.025	-0.021	21.372	0.012	0.012	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.042	0.018	26.935	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.056	-0.018	29.667	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.075	0.034	30.757	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.027	0.004	31.411	0.006	0.006	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.758	-0.843	26.628	0.068	0.068	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.023	-0.022	26.526	0.016	0.016	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.003	0.018	28.495	0.007	0.007	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.064	0.045	24.975	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.007	0.001	23.987	0.006	0.006	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.029	-0.022	24.727	0.027	0.027	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.014	0.010	27.291	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.077	-0.009	23.159	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.040	0.005	21.176	0.014	0.014	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.686	-0.829	21.594	0.195	0.195	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.910	0.964	14.076	-0.194	-0.194	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.024	0.011	17.453	0.028	0.028	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.856	0.953	19.426	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.001	0.008	17.237	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.021	0.011	14.106	0.025	0.025	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.026	0.004	16.713	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.014	-0.002	20.156	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.743	-0.842	13.810	0.625	0.625	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.020	-0.021	17.005	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.072	0.017	18.352	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.943	0.978	20.652	-0.246	-0.246	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.013	-0.004	17.551	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.009	-0.011	19.621	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.765	-0.835	22.152	0.152	0.152	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.785	-0.850	21.902	0.181	0.181	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.007	-0.008	20.361	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.004	0.012	23.455	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.788	0.880	26.603	-0.182	-0.182	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.005	-0.001	23.467	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.069	-0.038	28.023	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.017	-0.021	30.212	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.012	-0.007	32.898	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.017	-0.019	32.871	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.013	-0.001	36.308	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.025	0.009	39.628	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.004	0.014	41.877	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.870	0.923	45.050	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.796	-0.897	48.182	0.036	0.036	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.015	-0.012	48.885	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.001	0.020	51.460	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.019	0.005	53.176	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.804	-0.867	51.732	0.054	0.054	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.816	0.886	49.729	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.861	-0.936	50.667	0.048	0.048	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.071	-0.034	45.544	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.010	0.000	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.018	-0.016	42.531	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.054	-0.029	44.515	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.021	-0.007	38.260	0.004	0.004	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.804	-0.873	34.924	0.060	0.060	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.020	0.008	39.444	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.008	-0.001	38.118	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.852	0.922	31.321	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.017	0.006	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	1.009	0.984	36.387	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.016	0.013	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.042	-0.017	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.009	-0.007	39.354	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.061	0.027	39.310	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.871	0.934	39.762	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.079	-0.039	36.967	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.016	0.007	33.909	0.008	0.008	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.037	-0.013	33.750	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.015	0.004	33.465	0.007	0.007	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.011	0.003	32.117	0.007	0.007	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.071	0.043	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.094	-0.048	30.856	0.010	0.010	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.088	0.063	37.153	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.036	0.002	36.506	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.037	-0.050	32.269	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.048	0.013	35.506	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.049	0.025	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.901	-0.959	32.815	0.138	0.138	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.008	0.017	36.701	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.002	0.012	38.280	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.014	-0.022	40.207	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.848	-0.937	43.104	0.069	0.069	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.905	0.972	45.899	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	203	NME	0	-0.004	0.014	47.941	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.043	-0.033	54.793	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.919	-0.968	51.700	0.038	0.038	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.022	-0.010	51.302	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	0.007	0.024	46.083	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.044	0.023	47.870	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.056	-0.049	45.139	0.005	0.005	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.841	0.900	44.201	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.049	0.015	41.607	0.004	0.004	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.063	-0.037	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.022	0.022	39.421	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.009	-0.012	42.221	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.005	-0.007	43.072	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.890	0.947	45.772	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.013	0.010	44.611	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.020	-0.008	44.329	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.018	0.002	45.602	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.009	-0.001	44.179	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.820	-0.901	41.010	0.069	0.069	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.040	-0.034	33.546	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.019	-0.014	36.806	0.005	0.005	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.015	-0.006	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.012	0.001	30.922	0.005	0.005	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.016	-0.012	27.459	0.007	0.007	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.069	-0.050	24.516	0.008	0.008	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.037	-0.020	21.376	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.030	0.009	16.843	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.013	0.010	17.197	0.006	0.006	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.032	0.019	15.478	0.088	0.088	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.033	0.021	11.493	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.026	-0.004	13.953	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.002	0.000	14.559	0.029	0.029	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.008	0.023	15.694	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.010	0.024	19.367	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.036	-0.033	21.441	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	240	LEU	0	0.003	0.012	24.307	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.022	0.019	24.880	0.009	0.009	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.011	-0.019	24.776	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.033	0.008	27.685	0.006	0.006	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.831	-0.868	30.032	0.133	0.133	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.011	0.006	33.590	0.002	0.002	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.105	-0.083	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.055	0.019	39.653	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.911	0.957	38.725	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.034	0.019	41.954	0.004	0.004	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.015	0.000	37.058	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.009	0.005	38.363	0.005	0.005	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.006	0.018	38.678	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.010	-0.020	41.790	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.001	0.008	45.484	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.003	0.011	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.033	-0.023	51.316	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASN	0	0.004	-0.005	54.152	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.032	0.006	50.476	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.059	0.004	53.568	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.847	-0.927	55.193	0.047	0.047	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.821	-0.863	54.242	0.057	0.057	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.033	-0.006	49.635	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.067	0.035	51.595	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	0.017	0.017	51.860	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.059	-0.030	47.813	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.057	0.039	48.170	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.009	0.008	48.532	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.005	-0.015	45.284	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.030	0.011	44.065	0.003	0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.010	0.029	43.724	0.003	0.003	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.870	0.948	41.085	-0.069	-0.069	0.000	0.000	0.000	0.000
258	A	272	VAL	0	0.006	0.010	38.831	0.003	0.003	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.042	0.023	38.895	0.007	0.007	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.072	-0.042	40.327	0.000	0.000	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.054	0.026	36.646	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.833	0.948	29.490	-0.147	-0.147	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.010	-0.009	30.250	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.008	0.006	33.730	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.041	-0.023	35.001	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.011	-0.001	37.552	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.006	-0.003	40.420	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.025	-0.012	42.231	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.014	0.033	44.548	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.001	0.007	46.503	0.002	0.002	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.052	0.027	48.109	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.052	-0.026	47.579	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.030	0.025	48.757	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.880	0.955	41.883	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.083	0.022	44.079	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.032	-0.006	45.117	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.022	0.009	41.717	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.015	-0.005	41.366	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.015	0.001	42.889	0.003	0.003	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.072	0.034	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.044	-0.017	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.018	-0.008	43.114	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.001	0.006	44.442	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.023	-0.015	45.819	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.002	-0.033	42.834	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.055	0.048	44.210	0.005	0.005	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.038	0.028	44.120	0.003	0.003	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.040	0.002	39.833	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.858	0.940	32.576	-0.158	-0.158	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.020	-0.010	36.993	0.005	0.005	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.013	0.012	32.088	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.028	-0.031	34.997	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	THR	0	0.003	-0.013	30.851	0.007	0.007	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.025	0.003	33.311	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.033	-0.002	31.089	0.011	0.011	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.009	-0.001	32.417	0.005	0.005	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.098	0.031	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.049	0.038	37.358	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.010	0.013	37.465	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.032	0.017	35.265	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.732	-0.858	38.556	0.105	0.105	0.000	0.000	0.000	0.000
302	A	316	ALA	0	0.011	0.013	41.933	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.046	-0.016	38.635	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.039	-0.013	40.847	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.835	-0.900	43.565	0.075	0.075	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.784	0.914	45.907	-0.072	-0.072	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.009	-0.010	44.170	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.010	0.014	46.300	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.877	0.961	48.657	-0.062	-0.062	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.093	-0.072	49.301	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.012	0.018	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	0.008	0.002	47.562	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.074	0.040	47.044	0.004	0.004	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.829	-0.897	46.519	0.082	0.082	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.831	0.923	43.498	-0.079	-0.079	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.029	0.003	42.228	0.005	0.005	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.031	-0.023	38.573	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.847	0.915	36.089	-0.120	-0.120	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.022	-0.021	32.326	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.044	0.028	34.924	0.004	0.004	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.038	-0.017	30.999	0.005	0.005	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.034	0.002	31.139	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.936	0.976	29.146	-0.179	-0.179	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.018	0.008	33.050	0.004	0.004	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.923	0.978	31.232	-0.166	-0.166	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.014	-0.016	36.446	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.952	-0.977	39.256	0.086	0.086	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.046	-0.016	39.418	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.026	-0.018	41.484	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.856	-0.911	42.582	0.093	0.093	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.871	0.937	45.302	-0.075	-0.075	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.003	-0.001	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.898	0.943	41.483	-0.103	-0.103	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.056	0.029	38.479	0.005	0.005	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.040	-0.023	35.133	0.003	0.003	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.012	0.000	35.743	0.007	0.007	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.020	-0.030	31.130	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.020	-0.011	33.338	0.005	0.005	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.752	-0.799	36.252	0.103	0.103	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.053	-0.046	38.056	0.005	0.005	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.015	-0.032	39.246	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.012	0.009	34.055	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.043	0.009	36.563	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.009	-0.006	31.327	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.005	0.006	32.056	0.005	0.005	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.050	0.018	26.562	0.011	0.011	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.033	-0.008	25.944	0.034	0.034	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.044	-0.020	26.938	0.011	0.011	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.020	-0.001	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.011	26.468	0.025	0.025	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.837	-0.905	20.879	0.439	0.439	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.024	-0.006	25.570	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.031	0.020	27.887	0.012	0.012	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.035	-0.006	30.110	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.782	-0.877	33.225	0.122	0.122	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.018	-0.031	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.020	0.033	30.729	0.004	0.004	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.009	-0.005	33.927	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.004	-0.008	28.709	0.005	0.005	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.721	-0.826	34.148	0.094	0.094	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.716	-0.800	35.596	0.109	0.109	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.018	0.010	31.661	0.005	0.005	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.025	0.017	33.656	0.005	0.005	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.051	0.004	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.020	0.008	29.708	0.008	0.008	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.006	0.005	26.410	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.052	-0.026	23.828	0.005	0.005	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.024	-0.019	18.188	0.001	0.001	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.768	-0.826	22.926	0.221	0.221	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.053	-0.006	25.744	0.006	0.006	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.028	0.019	20.031	0.016	0.016	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.005	0.001	21.357	0.019	0.019	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.007	0.005	22.768	0.008	0.008	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.024	-0.003	23.492	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.013	0.002	19.753	0.006	0.006	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.839	0.926	21.535	-0.317	-0.317	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.018	0.021	24.087	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.801	0.899	22.567	-0.307	-0.307	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.028	0.002	27.365	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.762	0.880	30.725	-0.117	-0.117	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.769	0.877	33.345	-0.114	-0.114	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.014	0.008	27.253	0.004	0.004	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.001	-0.009	33.351	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.003	-0.003	28.690	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.008	0.000	35.386	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.044	0.012	37.776	0.005	0.005	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.699	-0.819	39.281	0.065	0.065	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.023	0.016	37.692	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.031	0.020	39.222	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.090	-0.042	41.132	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.013	0.014	39.455	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.018	0.028	34.238	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.039	0.010	31.343	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.019	-0.007	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.784	0.894	28.716	-0.120	-0.120	0.000	0.000	0.000	0.000
396	A	410	THR	0	0.010	-0.019	29.620	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.017	0.014	25.594	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.091	-0.012	30.143	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.013	0.003	32.335	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.838	0.930	32.124	-0.053	-0.053	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.060	0.022	35.139	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.012	-0.004	36.938	0.003	0.003	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.002	0.009	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.795	-0.893	35.625	0.059	0.059	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.034	0.005	35.603	0.006	0.006	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.859	-0.903	35.132	0.069	0.069	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.035	-0.032	31.579	0.005	0.005	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.036	0.018	30.985	0.007	0.007	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.055	0.011	29.020	0.008	0.008	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.056	0.012	26.321	-0.014	-0.014	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.022	0.016	29.406	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.092	-0.040	32.324	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.884	0.933	30.515	-0.086	-0.086	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.041	0.003	31.745	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.032	-0.018	34.862	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.843	0.918	37.191	-0.068	-0.068	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.055	-0.032	35.405	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.028	-0.011	36.049	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.027	0.044	39.230	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.039	-0.023	39.510	0.004	0.004	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.824	-0.912	38.103	0.080	0.080	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.042	-0.015	40.682	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.034	0.008	43.191	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.058	-0.010	45.865	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.075	0.023	48.234	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.029	-0.007	51.055	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.016	0.020	51.931	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.941	0.949	53.403	-0.051	-0.051	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.776	0.884	48.262	-0.063	-0.063	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.021	53.735	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.069	0.063	56.217	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.043	0.013	58.495	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.753	-0.878	58.989	0.036	0.036	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.015	0.017	54.129	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.039	-0.025	54.091	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.755	-0.848	54.688	0.038	0.038	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.050	-0.010	54.075	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.030	0.013	50.142	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.049	-0.033	50.763	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.019	0.014	51.733	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.029	0.008	49.259	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.037	-0.025	45.797	0.001	0.001	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.068	-0.058	45.216	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.809	-0.902	48.527	0.040	0.040	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.012	-0.010	50.463	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.869	0.948	50.097	-0.042	-0.042	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.047	-0.001	50.102	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.855	0.927	52.413	-0.042	-0.042	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.006	0.003	55.455	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.044	0.046	57.443	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.820	0.910	58.103	-0.047	-0.047	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.750	-0.863	60.905	0.033	0.033	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.865	0.909	62.697	-0.032	-0.032	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.063	-0.033	62.439	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.034	0.031	64.622	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.004	0.024	63.707	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.049	0.007	60.555	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.053	0.020	61.788	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.807	0.906	60.393	-0.029	-0.029	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.005	0.004	60.905	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.007	0.011	58.564	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.071	0.037	60.572	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.891	0.932	57.296	-0.027	-0.027	0.000	0.000	0.000	0.000
464	A	478	GLY	0	-0.001	0.031	58.412	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.011	-0.008	58.657	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	0.010	0.026	52.266	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.026	-0.005	54.468	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.034	0.000	49.023	0.003	0.003	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.809	-0.890	48.541	0.046	0.046	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.040	0.028	43.722	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	-0.008	-0.009	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.025	-0.007	44.899	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.041	0.023	46.324	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.025	-0.005	49.732	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.004	-0.024	53.203	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.952	0.968	56.343	-0.034	-0.034	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.009	0.013	59.210	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.019	0.001	56.172	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.001	0.008	55.785	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.034	-0.013	59.976	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.049	0.020	62.589	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.005	0.000	59.224	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.917	0.954	62.644	-0.029	-0.029	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.820	-0.891	64.955	0.026	0.026	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.022	0.016	64.284	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.003	-0.016	62.109	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.088	-0.029	66.366	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.878	0.920	69.986	-0.027	-0.027	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.039	0.007	67.250	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.069	0.025	67.219	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.009	0.011	66.886	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.027	-0.025	60.426	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.946	0.978	62.445	-0.032	-0.032	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.872	0.936	60.839	-0.042	-0.042	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.028	-0.003	58.729	0.002	0.002	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.008	-0.001	52.097	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.003	-0.001	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.010	-0.024	49.158	0.003	0.003	0.000	0.000	0.000	0.000
499	A	513	SER	0	-0.007	-0.018	49.806	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.003	-0.011	46.385	0.003	0.003	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.022	0.024	45.465	0.003	0.003	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.040	0.011	43.088	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.037	0.029	47.188	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.042	0.019	49.478	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.015	-0.014	48.449	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.038	0.037	50.481	0.000	0.000	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.016	-0.013	52.409	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.008	-0.001	54.828	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	0.000	0.014	54.015	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.947	0.973	56.079	-0.038	-0.038	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.073	-0.042	58.411	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.040	-0.011	58.297	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.002	0.015	59.360	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.039	0.001	57.610	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	-0.014	0.001	53.590	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.013	-0.009	49.992	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.010	0.013	46.079	0.002	0.002	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.025	0.028	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.030	0.004	45.301	0.002	0.002	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.743	-0.808	40.424	0.078	0.078	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.029	0.018	41.842	0.003	0.003	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.040	-0.012	43.377	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.036	0.008	39.118	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.036	0.024	43.487	0.003	0.003	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.015	0.005	44.638	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.811	-0.881	47.916	0.057	0.057	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.063	0.010	49.074	0.000	0.000	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.821	-0.874	54.699	0.046	0.046	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.023	-0.034	58.372	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.008	0.001	53.436	0.002	0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.024	0.011	56.255	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.036	0.003	49.878	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.017	0.030	54.136	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.092	0.019	50.756	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.064	-0.021	51.148	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.060	0.027	49.356	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.795	-0.824	51.286	0.032	0.032	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.018	0.018	46.355	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.093	0.034	43.308	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.028	-0.007	42.166	0.003	0.003	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.015	-0.029	44.029	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	0.002	0.022	47.323	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.029	0.041	40.962	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.072	0.029	44.720	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.006	0.012	40.488	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.809	0.890	39.944	-0.068	-0.068	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.035	-0.001	44.877	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.022	-0.014	45.267	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.026	0.017	43.366	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.002	0.007	46.818	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.023	-0.006	49.461	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.043	-0.038	49.000	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.839	0.907	46.690	-0.063	-0.063	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.024	0.021	51.460	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.862	0.922	54.821	-0.051	-0.051	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.048	-0.024	57.191	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.065	0.037	59.917	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.021	-0.011	54.735	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.024	0.042	58.788	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.053	-0.014	55.300	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.002	0.003	57.573	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.049	-0.021	53.586	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.047	0.014	54.147	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.762	-0.863	52.942	0.034	0.034	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.829	0.909	55.052	-0.026	-0.026	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.736	-0.823	52.456	0.035	0.035	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.007	-0.012	49.916	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.025	-0.016	54.488	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.777	-0.861	57.948	0.028	0.028	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.811	0.910	52.129	-0.037	-0.037	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.018	0.021	55.377	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.028	0.000	57.906	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.040	-0.051	56.443	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.049	0.028	62.296	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.004	-0.007	64.947	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.034	-0.022	65.262	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.943	-0.976	67.128	0.023	0.023	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.964	-0.970	67.611	0.025	0.025	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.001	-0.009	17.663	0.009	0.009	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.037	-0.035	47.710	0.000	0.000	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.027	-0.022	22.651	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.020	-0.037	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.031	-0.039	50.973	0.001	0.001	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.037	-0.053	25.138	0.005	0.005	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.022	-0.021	26.655	-0.007	-0.007	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.022	-0.034	13.011	-0.009	-0.009	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.044	-0.051	52.225	0.001	0.001	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.007	-0.017	44.365	0.002	0.002	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.017	-0.020	56.650	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.023	-0.035	40.734	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	814	HOH	0	0.000	0.003	37.404	0.001	0.001	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.042	-0.030	46.506	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.011	-0.002	27.934	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	817	HOH	0	-0.037	-0.027	25.706	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.043	-0.043	61.134	0.000	0.000	0.000	0.000	0.000	0.000
596	A	819	HOH	0	0.003	-0.011	43.954	0.000	0.000	0.000	0.000	0.000	0.000
597	A	820	HOH	0	-0.006	-0.028	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.036	-0.030	21.815	-0.007	-0.007	0.000	0.000	0.000	0.000
599	A	822	HOH	0	-0.001	-0.001	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	823	HOH	0	0.021	0.005	37.354	0.003	0.003	0.000	0.000	0.000	0.000
601	A	824	HOH	0	-0.012	-0.017	56.008	0.000	0.000	0.000	0.000	0.000	0.000
602	A	825	HOH	0	-0.053	-0.046	49.883	0.000	0.000	0.000	0.000	0.000	0.000
603	A	826	HOH	0	-0.018	-0.013	36.298	0.001	0.001	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.014	-0.010	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	828	HOH	0	0.011	0.016	31.427	-0.003	-0.003	0.000	0.000	0.000	0.000
606	A	829	HOH	0	0.010	-0.015	38.628	0.001	0.001	0.000	0.000	0.000	0.000
607	A	830	HOH	0	-0.017	-0.028	62.776	0.000	0.000	0.000	0.000	0.000	0.000
608	A	831	HOH	0	-0.033	-0.027	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	832	HOH	0	-0.024	-0.036	27.251	0.006	0.006	0.000	0.000	0.000	0.000
610	A	833	HOH	0	-0.018	-0.020	17.599	-0.025	-0.025	0.000	0.000	0.000	0.000
611	A	834	HOH	0	-0.035	-0.031	30.274	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	835	HOH	0	-0.023	-0.033	28.044	-0.004	-0.004	0.000	0.000	0.000	0.000
613	A	836	HOH	0	0.004	-0.002	53.065	0.001	0.001	0.000	0.000	0.000	0.000
614	A	837	HOH	0	-0.052	-0.037	38.760	0.002	0.002	0.000	0.000	0.000	0.000
615	A	838	HOH	0	-0.026	-0.011	15.944	-0.013	-0.013	0.000	0.000	0.000	0.000
616	A	839	HOH	0	-0.020	-0.024	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	840	HOH	0	0.028	-0.001	41.818	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	841	HOH	0	-0.013	-0.027	30.190	0.000	0.000	0.000	0.000	0.000	0.000
619	A	842	HOH	0	-0.009	-0.015	20.820	0.007	0.007	0.000	0.000	0.000	0.000
620	A	843	HOH	0	0.009	-0.014	34.466	0.002	0.002	0.000	0.000	0.000	0.000
621	A	844	HOH	0	-0.030	-0.025	54.189	0.000	0.000	0.000	0.000	0.000	0.000
622	A	845	HOH	0	0.003	-0.023	41.849	0.000	0.000	0.000	0.000	0.000	0.000
623	A	846	HOH	0	-0.047	-0.041	64.513	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	847	HOH	0	-0.026	-0.012	45.801	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	848	HOH	0	-0.016	-0.023	42.828	0.000	0.000	0.000	0.000	0.000	0.000
626	A	849	HOH	0	0.001	-0.003	14.567	0.016	0.016	0.000	0.000	0.000	0.000
627	A	850	HOH	0	0.004	-0.007	32.797	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	851	HOH	0	-0.033	-0.029	48.482	0.000	0.000	0.000	0.000	0.000	0.000
629	A	852	HOH	0	-0.017	-0.017	56.510	0.000	0.000	0.000	0.000	0.000	0.000
630	A	853	HOH	0	-0.055	-0.045	45.907	0.001	0.001	0.000	0.000	0.000	0.000
631	A	854	HOH	0	-0.008	-0.005	28.480	-0.003	-0.003	0.000	0.000	0.000	0.000
632	A	855	HOH	0	-0.041	-0.027	39.518	0.001	0.001	0.000	0.000	0.000	0.000
633	A	856	HOH	0	0.010	-0.012	27.659	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	857	HOH	0	-0.027	-0.017	43.077	0.000	0.000	0.000	0.000	0.000	0.000
635	A	858	HOH	0	-0.007	-0.019	28.121	0.000	0.000	0.000	0.000	0.000	0.000
636	A	859	HOH	0	-0.038	-0.039	44.316	0.000	0.000	0.000	0.000	0.000	0.000
637	A	860	HOH	0	0.032	0.018	36.286	0.002	0.002	0.000	0.000	0.000	0.000
638	A	861	HOH	0	0.015	0.003	66.992	0.000	0.000	0.000	0.000	0.000	0.000
639	A	862	HOH	0	-0.014	-0.013	52.057	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	863	HOH	0	-0.007	-0.012	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	864	HOH	0	0.016	0.005	25.054	-0.004	-0.004	0.000	0.000	0.000	0.000
642	A	865	HOH	0	-0.004	-0.001	24.379	0.003	0.003	0.000	0.000	0.000	0.000
643	A	866	HOH	0	-0.022	-0.024	29.629	0.003	0.003	0.000	0.000	0.000	0.000
644	A	867	HOH	0	-0.005	-0.001	48.385	0.000	0.000	0.000	0.000	0.000	0.000
645	A	868	HOH	0	0.007	0.001	57.212	0.000	0.000	0.000	0.000	0.000	0.000
646	A	869	HOH	0	-0.001	-0.016	57.617	0.001	0.001	0.000	0.000	0.000	0.000
647	A	870	HOH	0	-0.014	-0.014	42.532	0.000	0.000	0.000	0.000	0.000	0.000
648	A	871	HOH	0	0.046	0.021	41.145	0.000	0.000	0.000	0.000	0.000	0.000
649	A	872	HOH	0	-0.018	-0.017	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	873	HOH	0	-0.028	-0.023	63.846	0.000	0.000	0.000	0.000	0.000	0.000
651	A	874	HOH	0	0.011	-0.002	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	875	HOH	0	-0.064	-0.041	19.457	0.017	0.017	0.000	0.000	0.000	0.000
653	A	876	HOH	0	0.023	0.006	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	877	HOH	0	-0.004	-0.006	55.432	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	878	HOH	0	-0.030	-0.030	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	879	HOH	0	-0.027	-0.022	29.644	0.004	0.004	0.000	0.000	0.000	0.000
657	A	880	HOH	0	-0.005	-0.014	1.781	-7.529	-12.428	10.979	-3.655	-2.425	0.005
658	A	881	HOH	0	0.000	-0.007	56.796	0.000	0.000	0.000	0.000	0.000	0.000
659	A	882	HOH	0	-0.003	0.000	25.944	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	883	HOH	0	-0.020	-0.017	49.111	0.001	0.001	0.000	0.000	0.000	0.000
661	A	884	HOH	0	-0.003	-0.010	34.236	0.002	0.002	0.000	0.000	0.000	0.000
662	A	885	HOH	0	0.010	0.000	42.565	0.000	0.000	0.000	0.000	0.000	0.000
663	A	886	HOH	0	0.002	-0.004	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
664	A	887	HOH	0	-0.026	-0.016	47.315	0.000	0.000	0.000	0.000	0.000	0.000
665	A	888	HOH	0	-0.016	-0.014	32.149	-0.003	-0.003	0.000	0.000	0.000	0.000
666	A	889	HOH	0	-0.027	-0.035	55.242	0.000	0.000	0.000	0.000	0.000	0.000
667	A	890	HOH	0	-0.002	-0.012	49.497	0.001	0.001	0.000	0.000	0.000	0.000
668	A	891	HOH	0	0.020	0.003	65.323	0.000	0.000	0.000	0.000	0.000	0.000
669	A	892	HOH	0	-0.020	-0.021	64.948	0.000	0.000	0.000	0.000	0.000	0.000
670	A	893	HOH	0	0.016	0.004	46.973	0.001	0.001	0.000	0.000	0.000	0.000
671	A	894	HOH	0	0.034	0.028	17.994	0.012	0.012	0.000	0.000	0.000	0.000
672	A	895	HOH	0	0.006	-0.012	27.859	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	896	HOH	0	0.008	0.003	55.524	0.000	0.000	0.000	0.000	0.000	0.000
674	A	897	HOH	0	0.021	0.009	44.626	0.000	0.000	0.000	0.000	0.000	0.000
675	A	898	HOH	0	-0.040	-0.023	37.293	0.001	0.001	0.000	0.000	0.000	0.000
676	A	899	HOH	0	-0.005	-0.008	57.252	0.000	0.000	0.000	0.000	0.000	0.000
677	A	900	HOH	0	-0.011	-0.014	39.488	0.002	0.002	0.000	0.000	0.000	0.000
678	A	901	HOH	0	-0.030	-0.021	40.548	-0.002	-0.002	0.000	0.000	0.000	0.000
679	A	902	HOH	0	-0.006	-0.018	57.915	0.000	0.000	0.000	0.000	0.000	0.000
680	A	903	HOH	0	0.009	-0.002	46.807	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	904	HOH	0	-0.029	-0.019	31.050	0.000	0.000	0.000	0.000	0.000	0.000
682	A	905	HOH	0	0.000	-0.001	38.694	0.001	0.001	0.000	0.000	0.000	0.000
683	A	906	HOH	0	0.010	0.001	30.555	-0.002	-0.002	0.000	0.000	0.000	0.000
684	A	908	HOH	0	0.004	-0.009	19.074	0.024	0.024	0.000	0.000	0.000	0.000
685	A	909	HOH	0	0.014	0.014	41.221	0.002	0.002	0.000	0.000	0.000	0.000
686	A	910	HOH	0	0.014	0.009	35.044	0.001	0.001	0.000	0.000	0.000	0.000
687	A	911	HOH	0	-0.001	-0.014	15.612	0.009	0.009	0.000	0.000	0.000	0.000
688	A	912	HOH	0	-0.015	-0.022	41.264	-0.002	-0.002	0.000	0.000	0.000	0.000
689	A	913	HOH	0	-0.029	-0.020	17.443	-0.015	-0.015	0.000	0.000	0.000	0.000
690	A	914	HOH	0	0.012	0.002	43.510	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	915	HOH	0	-0.031	-0.022	26.334	-0.007	-0.007	0.000	0.000	0.000	0.000
692	A	916	HOH	0	-0.015	-0.019	19.858	0.001	0.001	0.000	0.000	0.000	0.000
693	A	917	HOH	0	0.006	-0.001	42.999	0.001	0.001	0.000	0.000	0.000	0.000
694	A	918	HOH	0	-0.010	-0.015	26.250	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	919	HOH	0	-0.060	-0.037	43.867	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	920	HOH	0	-0.027	-0.013	52.155	0.000	0.000	0.000	0.000	0.000	0.000
697	A	921	HOH	0	-0.017	-0.022	28.946	0.000	0.000	0.000	0.000	0.000	0.000
698	A	922	HOH	0	-0.015	-0.021	65.498	0.000	0.000	0.000	0.000	0.000	0.000
699	A	923	HOH	0	0.008	0.001	61.494	0.000	0.000	0.000	0.000	0.000	0.000
700	A	924	HOH	0	0.042	0.015	25.309	0.003	0.003	0.000	0.000	0.000	0.000
701	A	925	HOH	0	-0.013	-0.010	41.149	0.001	0.001	0.000	0.000	0.000	0.000
702	A	927	HOH	0	-0.027	-0.014	41.504	0.001	0.001	0.000	0.000	0.000	0.000
703	A	928	HOH	0	0.018	0.004	30.526	-0.004	-0.004	0.000	0.000	0.000	0.000
704	A	929	HOH	0	-0.006	-0.002	25.188	0.002	0.002	0.000	0.000	0.000	0.000
705	A	930	HOH	0	-0.013	-0.014	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	931	HOH	0	0.009	-0.004	23.922	0.005	0.005	0.000	0.000	0.000	0.000
707	A	932	HOH	0	-0.058	-0.045	53.060	0.000	0.000	0.000	0.000	0.000	0.000
708	A	933	HOH	0	-0.031	-0.026	61.860	0.000	0.000	0.000	0.000	0.000	0.000
709	A	934	HOH	0	-0.020	-0.018	33.859	0.001	0.001	0.000	0.000	0.000	0.000
710	A	935	HOH	0	-0.003	-0.005	61.471	0.000	0.000	0.000	0.000	0.000	0.000
711	A	936	HOH	0	0.003	0.001	42.861	0.000	0.000	0.000	0.000	0.000	0.000
712	A	937	HOH	0	-0.025	-0.020	35.427	0.002	0.002	0.000	0.000	0.000	0.000
713	A	938	HOH	0	-0.001	-0.006	28.212	-0.009	-0.009	0.000	0.000	0.000	0.000
714	A	939	HOH	0	0.010	-0.015	52.375	0.001	0.001	0.000	0.000	0.000	0.000
715	A	940	HOH	0	0.011	-0.004	43.120	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	941	HOH	0	-0.009	-0.009	33.970	0.000	0.000	0.000	0.000	0.000	0.000
717	A	942	HOH	0	-0.008	-0.001	60.941	0.000	0.000	0.000	0.000	0.000	0.000
718	A	943	HOH	0	-0.016	-0.015	19.021	0.005	0.005	0.000	0.000	0.000	0.000
719	A	944	HOH	0	-0.044	-0.047	54.346	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	945	HOH	0	0.013	0.000	45.390	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	946	HOH	0	0.021	0.004	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	947	HOH	0	0.005	-0.003	63.052	0.000	0.000	0.000	0.000	0.000	0.000
723	A	948	HOH	0	0.004	0.001	21.128	-0.004	-0.004	0.000	0.000	0.000	0.000
724	A	949	HOH	0	0.010	0.002	67.661	0.000	0.000	0.000	0.000	0.000	0.000
725	A	950	HOH	0	-0.029	-0.019	18.003	-0.018	-0.018	0.000	0.000	0.000	0.000
726	A	951	HOH	0	-0.010	-0.008	61.877	0.000	0.000	0.000	0.000	0.000	0.000
727	A	952	HOH	0	-0.016	-0.010	19.104	-0.014	-0.014	0.000	0.000	0.000	0.000
728	A	953	HOH	0	-0.036	-0.033	30.890	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	954	HOH	0	0.000	-0.004	18.022	-0.006	-0.006	0.000	0.000	0.000	0.000
730	A	955	HOH	0	0.002	-0.005	38.023	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	956	HOH	0	-0.003	0.004	63.536	0.000	0.000	0.000	0.000	0.000	0.000
732	A	957	HOH	0	-0.022	-0.023	42.377	-0.001	-0.001	0.000	0.000	0.000	0.000
733	A	958	HOH	0	0.040	0.015	38.986	0.002	0.002	0.000	0.000	0.000	0.000
734	A	959	HOH	0	-0.012	-0.012	41.275	0.002	0.002	0.000	0.000	0.000	0.000
735	A	960	HOH	0	-0.004	-0.016	60.249	0.000	0.000	0.000	0.000	0.000	0.000
736	A	961	HOH	0	0.008	-0.016	24.178	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	962	HOH	0	-0.013	-0.007	50.683	0.001	0.001	0.000	0.000	0.000	0.000
738	A	963	HOH	0	-0.007	-0.009	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	964	HOH	0	-0.022	-0.014	38.999	0.001	0.001	0.000	0.000	0.000	0.000
740	A	965	HOH	0	-0.017	-0.014	58.670	0.001	0.001	0.000	0.000	0.000	0.000
741	A	966	HOH	0	-0.039	-0.036	40.539	0.000	0.000	0.000	0.000	0.000	0.000
742	A	967	HOH	0	0.035	0.021	22.588	-0.002	-0.002	0.000	0.000	0.000	0.000
743	A	968	HOH	0	0.011	-0.001	43.768	0.000	0.000	0.000	0.000	0.000	0.000
744	A	969	HOH	0	-0.002	0.001	62.141	0.000	0.000	0.000	0.000	0.000	0.000
745	A	970	HOH	0	-0.027	-0.016	38.220	0.000	0.000	0.000	0.000	0.000	0.000
746	A	971	HOH	0	-0.015	-0.022	20.784	-0.006	-0.006	0.000	0.000	0.000	0.000
747	A	972	HOH	0	-0.010	-0.007	42.045	0.001	0.001	0.000	0.000	0.000	0.000
748	A	974	HOH	0	0.001	-0.006	55.193	0.001	0.001	0.000	0.000	0.000	0.000
749	A	975	HOH	0	-0.022	-0.017	66.198	0.000	0.000	0.000	0.000	0.000	0.000
750	A	976	HOH	0	-0.023	-0.025	68.362	0.000	0.000	0.000	0.000	0.000	0.000
751	A	977	HOH	0	0.034	0.023	60.393	0.000	0.000	0.000	0.000	0.000	0.000
752	A	978	HOH	0	-0.026	-0.021	26.327	-0.002	-0.002	0.000	0.000	0.000	0.000
753	A	979	HOH	0	-0.011	-0.012	42.098	0.000	0.000	0.000	0.000	0.000	0.000
754	A	980	HOH	0	-0.021	-0.022	62.547	0.001	0.001	0.000	0.000	0.000	0.000
755	A	981	HOH	0	-0.013	-0.006	41.202	-0.003	-0.003	0.000	0.000	0.000	0.000
756	A	982	HOH	0	-0.008	-0.018	27.035	0.001	0.001	0.000	0.000	0.000	0.000
757	A	983	HOH	0	-0.016	-0.016	22.639	0.012	0.012	0.000	0.000	0.000	0.000
758	A	985	HOH	0	-0.036	-0.030	53.279	0.000	0.000	0.000	0.000	0.000	0.000
759	A	986	HOH	0	-0.026	-0.034	62.700	0.000	0.000	0.000	0.000	0.000	0.000
760	A	987	HOH	0	-0.013	-0.017	33.358	0.002	0.002	0.000	0.000	0.000	0.000
761	A	988	HOH	0	0.037	0.024	30.972	0.003	0.003	0.000	0.000	0.000	0.000
762	A	989	HOH	0	-0.026	-0.020	45.053	0.001	0.001	0.000	0.000	0.000	0.000
763	A	990	HOH	0	0.036	0.017	23.661	-0.002	-0.002	0.000	0.000	0.000	0.000
764	A	991	HOH	0	-0.027	-0.028	46.103	0.001	0.001	0.000	0.000	0.000	0.000
765	A	992	HOH	0	-0.006	-0.006	51.075	0.000	0.000	0.000	0.000	0.000	0.000
766	A	993	HOH	0	0.040	0.014	23.586	-0.002	-0.002	0.000	0.000	0.000	0.000
767	A	994	HOH	0	0.002	-0.006	19.858	-0.018	-0.018	0.000	0.000	0.000	0.000
768	A	995	HOH	0	-0.010	-0.015	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	996	HOH	0	-0.027	-0.026	53.369	-0.001	-0.001	0.000	0.000	0.000	0.000
770	A	997	HOH	0	-0.005	-0.005	64.263	0.000	0.000	0.000	0.000	0.000	0.000
771	A	998	HOH	0	0.024	0.018	62.748	0.000	0.000	0.000	0.000	0.000	0.000
772	A	999	HOH	0	-0.014	-0.021	37.568	0.002	0.002	0.000	0.000	0.000	0.000
773	A	1000	HOH	0	0.043	0.023	60.366	0.001	0.001	0.000	0.000	0.000	0.000
774	A	1001	HOH	0	-0.038	-0.029	38.377	0.003	0.003	0.000	0.000	0.000	0.000
775	A	1002	HOH	0	0.009	0.002	21.472	0.005	0.005	0.000	0.000	0.000	0.000
776	A	1003	HOH	0	0.006	-0.003	21.296	-0.004	-0.004	0.000	0.000	0.000	0.000
777	A	1004	HOH	0	0.012	0.004	3.406	-1.583	-1.093	0.034	-0.282	-0.241	-0.002
778	A	1005	HOH	0	-0.016	-0.012	35.903	0.004	0.004	0.000	0.000	0.000	0.000

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