FMO DATABASE

FMODB ID: 8JY7Y

Calculation Name: 5RLD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one

ligand 3-letter code: VVY

PDB ID: 5RLD

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	781
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13371906.148202
FMO2-HF: Nuclear repulsion	13128460.138917
FMO2-HF: Total energy	-243446.009285
FMO2-MP2: Total energy	-244137.937891

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.
-16.145	-18.154	19.255	-8.596	-8.65	-0.003

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 : -0.009 / q_NPA : 0.015

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	0.034	0.017	3.828	-0.494	0.803	-0.023	-0.562	-0.712	0.001
4	A	4	ALA	0	-0.015	-0.001	6.360	0.054	0.054	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.817	-0.778	9.387	-0.545	-0.545	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.037	0.001	10.423	0.102	0.102	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	-0.024	12.789	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.124	-0.119	14.318	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.006	0.004	13.192	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.008	13.268	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.046	0.014	9.182	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.015	-0.006	7.910	0.149	0.149	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.015	-0.001	3.549	0.170	0.365	0.001	-0.061	-0.135	0.000
14	A	14	LEU	0	-0.022	-0.013	3.595	-1.379	-1.013	0.013	-0.145	-0.234	-0.001
15	A	15	ARG	1	0.919	0.962	2.527	1.850	2.567	2.096	-0.759	-2.053	-0.002
16	A	16	CYM	-1	-0.854	-0.765	6.487	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.046	-0.004	9.592	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.030	0.000	10.680	0.057	0.057	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.014	-0.005	11.892	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	0.014	12.071	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.764	0.863	11.924	0.324	0.324	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.800	0.916	6.818	0.593	0.593	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.011	0.020	7.035	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.047	0.008	2.771	-0.921	0.100	0.287	-0.429	-0.879	-0.004
25	A	25	LEU	0	-0.015	-0.009	7.184	0.254	0.254	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.039	-0.005	9.739	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.022	-0.006	11.796	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.966	0.963	13.417	0.287	0.287	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.053	0.037	14.141	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.039	-0.019	10.480	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	0.026	13.566	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.841	-0.929	16.656	-0.234	-0.234	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.732	0.811	13.514	0.462	0.462	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.004	0.001	14.311	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.033	-0.014	17.273	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.033	-0.011	20.424	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.044	-0.020	18.691	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.031	0.019	20.770	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.020	-0.005	14.621	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.876	0.940	16.227	0.270	0.270	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	0.017	11.343	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.008	8.839	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.029	-0.026	5.902	0.073	0.073	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.029	0.027	4.063	-0.232	-0.109	0.000	-0.022	-0.100	0.000
45	A	45	VAL	0	-0.010	-0.002	2.840	-3.154	-1.415	0.234	-0.837	-1.136	-0.007
46	A	46	ASN	0	0.044	0.030	4.241	0.030	0.142	-0.001	-0.016	-0.096	0.000
47	A	47	PRO	0	0.001	-0.001	7.783	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.002	0.011	8.931	0.086	0.086	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.049	0.030	11.609	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.084	-0.017	14.575	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.001	-0.001	14.400	0.030	0.030	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	0.014	18.089	0.023	0.023	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	-0.003	21.505	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.007	0.015	22.345	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.065	-0.006	21.354	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.848	-0.913	20.454	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	0.009	19.388	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.016	-0.040	15.654	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.876	15.518	-0.334	-0.334	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.046	0.007	13.497	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.044	-0.061	16.065	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.098	-0.032	19.585	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	-0.007	15.298	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.011	-0.012	18.739	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	0.011	14.639	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.000	-0.015	17.800	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.017	0.005	19.495	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.017	-0.017	15.107	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.019	0.022	14.352	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.059	-0.043	9.620	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.025	0.006	16.159	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.016	0.019	19.486	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.014	0.982	21.523	0.134	0.134	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.016	-0.023	24.914	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.065	0.015	23.089	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.830	0.957	22.667	0.126	0.126	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.030	0.041	22.561	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.022	0.013	25.671	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.006	0.004	24.224	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.026	-0.037	21.900	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.013	0.017	19.917	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.016	0.001	19.643	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.010	-0.007	13.592	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.041	-0.008	16.812	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.043	0.011	18.780	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.031	-0.024	20.559	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.030	0.025	21.013	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.051	-0.035	16.805	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.053	0.028	12.024	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.015	-0.015	12.615	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.065	0.017	10.073	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.029	-0.016	6.576	0.096	0.096	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.023	-0.021	7.712	-0.114	-0.114	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.976	1.003	12.621	0.120	0.120	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.004	0.014	15.116	0.018	0.018	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.044	0.015	22.842	0.004	0.004	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.011	-0.018	18.576	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.054	0.017	20.265	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.799	-0.882	22.124	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.004	-0.003	13.276	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.048	0.019	18.473	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.032	0.033	19.867	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.005	0.011	18.561	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.041	-0.028	16.487	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.004	-0.004	17.908	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.029	0.039	20.751	0.012	0.012	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.735	-0.806	22.598	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.034	-0.031	20.503	0.013	0.013	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.012	-0.003	26.113	0.012	0.012	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.020	0.011	28.861	0.018	0.018	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.068	0.031	29.964	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.024	0.008	30.706	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.746	-0.841	25.789	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.015	-0.015	25.881	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.007	0.019	27.848	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.033	0.041	23.909	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.030	-0.016	23.353	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.013	-0.022	24.310	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.030	-0.022	26.870	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.034	0.024	22.378	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.013	-0.001	19.800	0.011	0.011	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.679	-0.819	21.384	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.902	0.946	13.680	0.237	0.237	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.016	0.001	16.603	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.839	0.939	18.619	0.103	0.103	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.011	0.002	16.863	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.030	0.015	13.213	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.026	0.005	16.086	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.017	-0.004	19.487	0.006	0.006	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.760	-0.862	12.787	-0.331	-0.331	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.007	-0.015	16.212	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.053	0.017	17.645	0.007	0.007	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.922	0.973	20.241	0.114	0.114	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.018	-0.004	17.052	0.010	0.010	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.019	-0.005	19.093	0.001	0.001	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.755	-0.826	21.519	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.768	-0.869	21.590	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.014	-0.011	20.019	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.017	-0.010	23.074	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.786	0.869	26.327	0.103	0.103	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.008	-0.006	22.810	0.007	0.007	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.031	-0.005	27.346	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.063	-0.028	29.515	0.007	0.007	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.014	-0.001	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.024	-0.020	32.491	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.017	-0.010	35.858	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.044	0.020	39.317	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.025	-0.002	41.118	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.845	0.924	44.300	0.033	0.033	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.849	-0.924	47.344	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.015	-0.014	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.026	0.006	50.930	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.036	0.006	52.734	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.789	-0.865	51.479	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.846	0.892	49.757	0.018	0.018	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.926	-0.959	50.069	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.018	-0.009	44.677	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.064	0.032	48.371	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.027	-0.012	41.725	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.032	-0.036	43.677	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.026	-0.019	37.844	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.783	-0.868	34.428	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.015	0.005	38.851	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.008	-0.004	37.422	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.871	0.937	30.765	0.082	0.082	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.027	-0.002	33.901	0.005	0.005	0.000	0.000	0.000	0.000
167	A	173	ARG	1	1.002	0.975	35.953	0.061	0.061	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.003	0.029	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.031	-0.013	35.972	0.004	0.004	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.009	-0.006	38.743	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.070	0.016	38.794	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.903	0.964	39.386	0.033	0.033	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.031	-0.004	36.005	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.007	0.015	33.107	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.013	0.008	33.729	0.003	0.003	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.014	0.009	33.243	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.004	-0.011	31.706	0.002	0.002	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.026	0.005	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.094	-0.053	30.381	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.078	0.066	36.717	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.062	0.013	36.402	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.058	-0.051	32.253	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.037	0.015	35.419	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.046	0.033	36.133	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.875	-0.949	32.730	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.010	0.023	36.391	0.004	0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.019	-0.001	38.158	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.022	-0.022	39.555	0.003	0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.866	-0.944	42.944	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.864	0.939	45.704	0.039	0.039	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.035	0.026	47.837	0.002	0.002	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.018	0.002	54.703	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.079	-0.057	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.034	0.029	50.305	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.007	0.009	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.050	0.029	47.998	0.002	0.002	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.039	-0.025	44.714	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.817	0.880	43.768	0.025	0.025	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.054	0.028	41.571	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.054	-0.037	37.607	0.002	0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.014	0.019	39.407	0.002	0.002	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.018	-0.019	42.064	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	-0.009	-0.012	43.072	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.908	0.962	45.652	0.016	0.016	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.002	-0.001	44.445	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.038	-0.015	43.144	0.002	0.002	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.003	0.000	44.792	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.014	0.013	44.010	0.001	0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.818	-0.916	40.498	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	224	TYR	0	0.003	0.004	32.404	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.003	0.005	36.406	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.024	-0.009	30.107	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.035	-0.013	30.773	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.013	0.022	28.097	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.017	0.004	23.748	0.003	0.003	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.024	0.007	22.179	0.002	0.002	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.004	-0.004	17.082	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.034	-0.011	16.976	0.013	0.013	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.025	0.014	15.599	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.044	0.017	11.540	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.036	0.012	14.111	0.047	0.047	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.027	-0.008	14.610	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.023	0.027	15.947	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.005	0.028	19.622	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.032	-0.032	21.562	0.011	0.011	0.000	0.000	0.000	0.000
226	A	240	LEU	0	0.004	0.006	24.226	0.009	0.009	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.006	0.019	25.236	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.010	-0.014	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.031	0.006	27.915	0.009	0.009	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.800	-0.851	30.298	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.012	0.012	33.940	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.115	-0.082	33.531	0.003	0.003	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.044	0.012	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.918	0.956	38.131	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.031	0.019	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.027	-0.003	36.951	0.003	0.003	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.005	0.006	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.006	0.015	38.719	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.010	-0.007	41.744	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.008	0.011	45.430	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.014	0.009	47.953	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.009	-0.015	51.329	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.019	0.000	54.648	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.004	-0.003	51.057	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.038	0.016	54.401	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.796	-0.909	55.328	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.795	-0.841	54.827	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.025	-0.009	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.062	0.033	52.062	0.000	0.000	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.028	-0.022	53.224	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.043	-0.008	48.118	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.044	0.032	48.504	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.024	0.017	48.892	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.002	-0.022	45.552	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.013	-0.004	44.371	0.000	0.000	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.004	0.021	44.104	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.845	0.915	41.595	0.023	0.023	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.021	-0.004	39.183	0.000	0.000	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.048	0.028	39.147	0.000	0.000	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.054	-0.032	40.265	0.003	0.003	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.032	0.006	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.834	0.938	29.617	0.004	0.004	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.006	-0.018	30.499	0.000	0.000	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.018	0.013	34.169	0.000	0.000	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.030	-0.021	35.153	0.000	0.000	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.010	0.003	37.781	0.002	0.002	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.009	0.004	40.377	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.022	-0.007	42.196	0.002	0.002	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.003	0.027	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.002	0.003	46.386	0.002	0.002	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.049	0.025	47.942	0.001	0.001	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.058	-0.029	47.554	0.002	0.002	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.025	0.019	48.902	0.001	0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.895	0.961	42.002	0.030	0.030	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.065	0.036	44.286	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.019	-0.007	45.325	0.001	0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.007	0.004	42.235	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.038	0.006	41.648	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.025	0.004	43.185	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.073	0.024	45.450	0.002	0.002	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.033	-0.004	40.444	0.001	0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.029	-0.017	43.381	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.002	0.002	44.620	0.002	0.002	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.011	-0.002	46.267	0.001	0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.005	-0.039	42.992	0.001	0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.046	0.046	44.189	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.027	0.020	44.166	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.053	-0.005	39.992	0.002	0.002	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.849	0.918	32.497	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.035	-0.016	37.192	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.007	0.006	32.192	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.015	-0.027	35.298	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.011	-0.025	31.234	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.022	0.006	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.045	-0.005	30.797	0.001	0.001	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.009	-0.002	32.537	0.001	0.001	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.079	0.029	33.927	0.004	0.004	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.051	0.040	37.580	0.003	0.003	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.026	0.025	37.620	0.002	0.002	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.038	0.018	35.635	0.002	0.002	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.728	-0.862	38.871	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	316	ALA	0	0.007	0.013	42.261	0.002	0.002	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.050	-0.017	38.886	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.040	-0.014	41.294	0.002	0.002	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.811	-0.899	43.959	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.794	0.930	46.253	0.014	0.014	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.017	-0.005	44.447	0.001	0.001	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.020	0.003	46.581	0.002	0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.869	0.958	48.943	0.007	0.007	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.088	-0.070	49.480	0.000	0.000	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.003	0.014	44.605	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.001	0.000	47.685	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.069	0.035	47.078	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.831	-0.893	46.683	0.010	0.010	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.864	0.925	43.559	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.053	-0.002	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.019	-0.017	38.450	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.847	0.904	36.620	0.013	0.013	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.008	-0.012	32.280	0.001	0.001	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.038	0.023	35.332	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.034	-0.013	30.917	0.003	0.003	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.046	0.003	31.436	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.930	0.977	29.284	0.014	0.014	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.030	0.015	33.065	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.899	0.969	31.191	0.035	0.035	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.001	-0.020	36.711	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.933	-0.956	39.592	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.089	-0.046	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.018	-0.024	42.063	0.001	0.001	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.848	-0.923	42.955	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.774	0.877	45.588	0.009	0.009	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.035	-0.020	42.183	0.001	0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.885	0.949	42.725	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.059	0.031	38.625	0.000	0.000	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.042	-0.020	35.238	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.011	0.002	35.826	0.005	0.005	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.027	-0.020	31.167	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.009	-0.013	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.774	-0.812	36.329	0.017	0.017	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.044	-0.030	38.061	0.001	0.001	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.021	-0.040	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.003	0.007	34.306	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.044	0.014	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.018	-0.010	31.557	0.003	0.003	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.002	0.011	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.053	0.017	26.705	0.003	0.003	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.035	-0.014	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.059	-0.025	27.158	0.002	0.002	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.007	0.008	27.317	0.006	0.006	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.036	0.008	26.638	0.000	0.000	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.876	-0.914	21.253	0.038	0.038	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.013	-0.005	25.554	0.008	0.008	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.061	0.033	27.835	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.041	-0.016	29.992	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.721	-0.814	33.194	0.017	0.017	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.009	-0.024	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.020	0.028	30.921	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.015	-0.007	34.176	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.019	-0.001	28.876	0.000	0.000	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.712	-0.803	34.465	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.748	-0.830	35.727	-0.040	-0.040	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.033	0.014	31.702	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.021	0.017	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.057	0.004	34.172	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.020	0.007	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.014	-0.004	26.186	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.052	-0.023	23.566	0.015	0.015	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.002	-0.015	18.105	0.012	0.012	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.777	-0.836	22.829	-0.071	-0.071	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.037	-0.002	25.690	0.007	0.007	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.011	0.008	20.107	0.006	0.006	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.009	0.002	21.452	0.008	0.008	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.000	0.000	22.928	0.012	0.012	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.042	-0.016	23.663	0.018	0.018	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.011	0.003	19.900	0.010	0.010	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.878	0.943	21.747	0.042	0.042	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.014	0.018	24.137	0.010	0.010	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.853	0.942	21.179	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.028	0.003	27.358	0.005	0.005	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.739	0.879	30.781	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.775	0.875	33.407	0.001	0.001	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.008	0.003	27.368	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.004	-0.003	33.639	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.008	-0.004	28.938	0.000	0.000	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.027	0.002	35.545	0.000	0.000	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.037	0.012	37.628	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.696	-0.819	39.286	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.021	0.014	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.027	0.021	39.056	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.089	-0.040	40.903	0.002	0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.010	0.012	39.123	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.028	0.030	33.968	0.001	0.001	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.035	0.007	31.133	0.002	0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.044	-0.020	32.962	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.807	0.902	28.359	0.088	0.088	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.005	-0.025	28.938	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.018	0.014	24.994	0.002	0.002	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.067	-0.001	29.511	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.008	-0.011	31.621	0.007	0.007	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.832	0.934	31.243	0.120	0.120	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.069	0.027	34.276	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.001	-0.006	36.423	0.000	0.000	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.009	0.000	31.376	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.795	-0.901	35.115	-0.057	-0.057	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.044	0.008	35.184	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.852	-0.882	34.516	-0.072	-0.072	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.001	-0.016	31.044	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.033	0.014	30.585	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.050	0.017	28.721	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.052	0.008	26.155	0.000	0.000	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.012	0.018	29.189	0.004	0.004	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.080	-0.037	32.279	0.005	0.005	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.892	0.946	30.276	0.084	0.084	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.016	0.009	31.708	0.003	0.003	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.034	-0.022	34.727	0.002	0.002	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.845	0.919	37.009	0.050	0.050	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.030	-0.014	35.358	0.000	0.000	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.032	-0.011	35.914	0.002	0.002	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.034	0.047	39.037	0.003	0.003	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.038	-0.022	39.427	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.802	-0.880	38.138	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.039	-0.009	40.854	0.003	0.003	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.037	0.010	43.287	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.050	-0.003	45.940	0.002	0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.085	0.026	48.286	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.026	-0.004	51.047	0.000	0.000	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.021	0.021	51.833	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.971	0.975	53.311	0.015	0.015	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.792	0.900	48.437	0.024	0.024	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.011	53.724	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.052	0.059	56.216	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.062	0.006	58.392	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.733	-0.866	59.013	-0.020	-0.020	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.011	0.000	54.086	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.039	-0.023	54.136	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.736	-0.833	54.595	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.054	-0.012	53.770	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.038	0.014	49.933	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.035	-0.028	50.413	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.019	0.014	51.477	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.045	0.003	48.902	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.029	-0.022	45.533	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.067	-0.057	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.804	-0.890	48.340	-0.031	-0.031	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.033	-0.030	50.315	0.000	0.000	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.847	0.926	49.982	0.031	0.031	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.046	0.000	50.008	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.881	0.949	52.314	0.023	0.023	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.010	0.009	55.421	0.000	0.000	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.012	0.028	57.635	0.001	0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.820	0.910	58.174	0.018	0.018	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.762	-0.871	61.034	-0.016	-0.016	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.859	0.918	62.722	0.019	0.019	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.044	-0.029	62.247	0.001	0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.016	0.017	64.600	0.001	0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.033	0.003	63.712	0.001	0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.037	0.020	60.368	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.055	0.022	61.628	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.811	0.913	60.010	0.025	0.025	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.007	0.000	60.634	0.001	0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.004	0.015	58.283	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.043	0.015	60.008	0.000	0.000	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.865	0.926	56.661	0.033	0.033	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.023	0.035	57.760	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.004	-0.005	58.159	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.002	0.021	51.791	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.015	0.005	53.941	0.000	0.000	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.039	0.005	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.826	-0.883	47.671	-0.039	-0.039	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.047	0.038	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.012	0.002	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.034	-0.013	44.473	0.000	0.000	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.032	0.020	45.781	0.001	0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.024	-0.012	49.220	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.030	-0.047	52.654	0.001	0.001	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.963	0.967	55.783	0.030	0.030	0.000	0.000	0.000	0.000
477	A	491	PRO	0	-0.008	-0.001	58.775	0.001	0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.037	0.015	55.735	0.000	0.000	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.016	-0.002	55.434	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.016	-0.013	59.563	0.001	0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.034	0.024	62.219	0.001	0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.006	0.000	58.958	0.001	0.001	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.898	0.940	62.355	0.021	0.021	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.794	-0.877	64.594	-0.018	-0.018	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.030	0.019	64.073	0.001	0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.004	-0.015	61.843	0.001	0.001	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.087	-0.036	66.248	0.001	0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.859	0.913	69.630	0.018	0.018	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.025	0.020	67.224	0.001	0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.060	0.022	67.070	0.000	0.000	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.028	0.017	67.211	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.018	-0.013	60.388	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.935	0.975	62.237	0.014	0.014	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.887	0.950	60.934	0.015	0.015	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.035	-0.003	58.659	0.000	0.000	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.014	-0.001	51.973	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.001	-0.003	52.962	0.000	0.000	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.008	-0.021	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	513	SER	0	-0.003	-0.017	49.650	0.000	0.000	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.016	0.004	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.027	0.033	44.974	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.028	0.003	42.792	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	SER	0	-0.001	-0.001	46.686	0.002	0.002	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.071	0.039	49.032	0.001	0.001	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.012	-0.006	48.451	0.002	0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.025	0.023	50.081	0.002	0.002	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.024	-0.015	52.017	0.002	0.002	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.015	0.004	54.588	0.001	0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.005	0.017	53.753	0.001	0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.934	0.965	55.812	0.022	0.022	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.051	-0.034	58.136	0.001	0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.028	-0.012	58.040	0.001	0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.015	0.006	59.271	0.001	0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.035	-0.002	57.504	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.002	0.006	53.642	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	-0.001	-0.012	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.026	0.027	46.093	0.000	0.000	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.004	0.029	43.360	0.001	0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.027	0.003	45.031	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.762	-0.805	39.884	-0.050	-0.050	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.039	0.021	41.569	0.001	0.001	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.042	-0.019	43.214	0.003	0.003	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.028	0.013	38.883	0.002	0.002	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.043	0.034	43.237	0.000	0.000	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.049	-0.005	44.603	0.003	0.003	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.809	-0.885	47.888	-0.020	-0.020	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.064	0.013	49.147	0.000	0.000	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.814	-0.871	54.728	-0.016	-0.016	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.006	-0.018	58.313	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.013	0.007	53.344	0.000	0.000	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.017	0.007	56.095	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.039	0.006	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.009	0.024	53.502	0.001	0.001	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.094	0.029	50.295	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.054	-0.019	50.676	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.045	0.031	48.692	0.000	0.000	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.786	-0.834	51.181	-0.036	-0.036	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.019	-0.007	45.667	0.000	0.000	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.097	0.037	42.858	0.001	0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.012	0.005	41.884	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.011	-0.028	43.549	0.000	0.000	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.019	0.009	46.945	0.003	0.003	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.057	0.065	41.378	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.059	0.019	44.295	0.002	0.002	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.011	0.000	40.097	0.003	0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.791	0.864	39.439	0.055	0.055	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.058	0.015	44.475	0.002	0.002	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.004	-0.020	44.984	0.004	0.004	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.018	0.023	43.224	0.002	0.002	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.012	0.005	46.658	0.002	0.002	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.030	0.003	49.283	0.002	0.002	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.023	-0.031	48.838	0.002	0.002	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.819	0.895	46.575	0.031	0.031	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.023	0.017	51.318	0.001	0.001	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.837	0.912	54.883	0.017	0.017	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.029	-0.018	57.199	0.000	0.000	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.069	0.036	59.883	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.033	-0.026	54.567	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.024	0.035	58.627	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.053	-0.012	55.849	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.001	0.006	57.261	0.000	0.000	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.051	-0.019	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.002	-0.028	53.667	0.001	0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.780	-0.889	52.393	-0.038	-0.038	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.830	0.924	54.528	0.030	0.030	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.736	-0.820	51.916	-0.037	-0.037	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.010	-0.012	49.446	0.001	0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.041	-0.023	53.995	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.790	-0.884	57.523	-0.027	-0.027	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.824	0.916	51.173	0.038	0.038	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.004	0.025	55.113	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.048	0.003	57.631	0.002	0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.032	-0.047	56.275	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.047	0.023	62.093	0.000	0.000	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.018	-0.011	64.609	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.026	-0.014	65.087	0.001	0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.960	-0.979	66.740	-0.020	-0.020	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.949	-0.967	67.107	-0.021	-0.021	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.022	-0.013	22.124	0.004	0.004	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.034	-0.029	53.725	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.001	-0.009	20.044	-0.005	-0.005	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.014	-0.017	56.694	0.000	0.000	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.046	-0.056	25.355	-0.005	-0.005	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.018	-0.049	43.179	0.001	0.001	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.031	-0.028	55.269	0.000	0.000	0.000	0.000	0.000	0.000
586	A	808	HOH	0	-0.017	-0.032	13.190	-0.030	-0.030	0.000	0.000	0.000	0.000
587	A	809	HOH	0	-0.003	-0.003	44.021	0.000	0.000	0.000	0.000	0.000	0.000
588	A	810	HOH	0	-0.026	-0.025	42.556	0.000	0.000	0.000	0.000	0.000	0.000
589	A	811	HOH	0	0.005	-0.003	16.720	-0.018	-0.018	0.000	0.000	0.000	0.000
590	A	812	HOH	0	-0.008	-0.010	61.454	0.001	0.001	0.000	0.000	0.000	0.000
591	A	813	HOH	0	-0.026	-0.037	38.346	0.002	0.002	0.000	0.000	0.000	0.000
592	A	814	HOH	0	-0.018	-0.019	26.809	0.003	0.003	0.000	0.000	0.000	0.000
593	A	815	HOH	0	-0.058	-0.044	42.198	0.000	0.000	0.000	0.000	0.000	0.000
594	A	816	HOH	0	-0.024	-0.033	40.525	0.000	0.000	0.000	0.000	0.000	0.000
595	A	817	HOH	0	-0.008	-0.012	46.727	0.000	0.000	0.000	0.000	0.000	0.000
596	A	818	HOH	0	-0.007	-0.025	31.424	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	819	HOH	0	-0.023	-0.014	32.112	0.000	0.000	0.000	0.000	0.000	0.000
598	A	820	HOH	0	-0.041	-0.023	38.890	0.000	0.000	0.000	0.000	0.000	0.000
599	A	821	HOH	0	-0.002	-0.028	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	822	HOH	0	-0.030	-0.031	23.548	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	823	HOH	0	-0.024	-0.024	39.259	0.001	0.001	0.000	0.000	0.000	0.000
602	A	824	HOH	0	0.018	0.003	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	825	HOH	0	-0.051	-0.045	46.743	0.000	0.000	0.000	0.000	0.000	0.000
604	A	826	HOH	0	-0.014	-0.010	25.619	0.003	0.003	0.000	0.000	0.000	0.000
605	A	827	HOH	0	-0.055	-0.057	50.325	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	828	HOH	0	0.003	-0.017	46.365	0.000	0.000	0.000	0.000	0.000	0.000
607	A	829	HOH	0	-0.026	-0.027	58.162	0.000	0.000	0.000	0.000	0.000	0.000
608	A	830	HOH	0	-0.009	-0.015	54.792	0.000	0.000	0.000	0.000	0.000	0.000
609	A	831	HOH	0	-0.022	-0.025	40.840	0.000	0.000	0.000	0.000	0.000	0.000
610	A	832	HOH	0	-0.026	-0.038	27.470	0.003	0.003	0.000	0.000	0.000	0.000
611	A	833	HOH	0	0.008	-0.014	27.797	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	834	HOH	0	0.003	-0.010	33.070	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	835	HOH	0	-0.032	-0.026	50.977	0.000	0.000	0.000	0.000	0.000	0.000
614	A	836	HOH	0	-0.006	-0.017	54.680	0.001	0.001	0.000	0.000	0.000	0.000
615	A	837	HOH	0	-0.017	-0.022	43.430	0.000	0.000	0.000	0.000	0.000	0.000
616	A	838	HOH	0	-0.016	-0.028	28.989	0.004	0.004	0.000	0.000	0.000	0.000
617	A	839	HOH	0	0.013	0.001	62.724	0.000	0.000	0.000	0.000	0.000	0.000
618	A	840	HOH	0	0.023	0.009	42.967	0.000	0.000	0.000	0.000	0.000	0.000
619	A	841	HOH	0	-0.009	-0.018	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	842	HOH	0	-0.002	-0.007	53.301	0.000	0.000	0.000	0.000	0.000	0.000
621	A	843	HOH	0	-0.018	-0.026	29.854	0.002	0.002	0.000	0.000	0.000	0.000
622	A	844	HOH	0	0.006	-0.015	38.538	0.000	0.000	0.000	0.000	0.000	0.000
623	A	845	HOH	0	0.017	-0.007	34.562	0.000	0.000	0.000	0.000	0.000	0.000
624	A	846	HOH	0	0.011	0.004	56.745	0.000	0.000	0.000	0.000	0.000	0.000
625	A	847	HOH	0	-0.037	-0.025	24.222	0.002	0.002	0.000	0.000	0.000	0.000
626	A	848	HOH	0	-0.029	-0.037	26.943	0.000	0.000	0.000	0.000	0.000	0.000
627	A	849	HOH	0	-0.048	-0.043	64.186	0.000	0.000	0.000	0.000	0.000	0.000
628	A	850	HOH	0	-0.019	-0.024	55.193	0.000	0.000	0.000	0.000	0.000	0.000
629	A	851	HOH	0	0.001	0.000	30.579	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	852	HOH	0	-0.011	-0.003	27.397	0.003	0.003	0.000	0.000	0.000	0.000
631	A	853	HOH	0	-0.005	-0.012	46.812	0.000	0.000	0.000	0.000	0.000	0.000
632	A	854	HOH	0	0.000	0.004	54.621	0.000	0.000	0.000	0.000	0.000	0.000
633	A	855	HOH	0	-0.014	-0.025	62.136	0.000	0.000	0.000	0.000	0.000	0.000
634	A	857	HOH	0	-0.002	-0.010	33.351	0.001	0.001	0.000	0.000	0.000	0.000
635	A	858	HOH	0	0.048	0.023	67.656	0.000	0.000	0.000	0.000	0.000	0.000
636	A	859	HOH	0	0.015	0.010	25.474	0.003	0.003	0.000	0.000	0.000	0.000
637	A	860	HOH	0	-0.051	-0.045	39.559	0.001	0.001	0.000	0.000	0.000	0.000
638	A	861	HOH	0	-0.007	-0.018	57.012	0.000	0.000	0.000	0.000	0.000	0.000
639	A	862	HOH	0	0.011	0.009	39.267	0.000	0.000	0.000	0.000	0.000	0.000
640	A	863	HOH	0	0.015	0.000	64.948	0.000	0.000	0.000	0.000	0.000	0.000
641	A	864	HOH	0	0.006	0.001	43.780	0.001	0.001	0.000	0.000	0.000	0.000
642	A	865	HOH	0	0.028	0.018	44.417	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	866	HOH	0	-0.023	-0.018	40.451	0.001	0.001	0.000	0.000	0.000	0.000
644	A	867	HOH	0	0.004	-0.002	21.900	0.004	0.004	0.000	0.000	0.000	0.000
645	A	868	HOH	0	-0.084	-0.053	19.031	0.002	0.002	0.000	0.000	0.000	0.000
646	A	869	HOH	0	-0.023	-0.029	42.682	0.000	0.000	0.000	0.000	0.000	0.000
647	A	870	HOH	0	0.004	-0.014	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
648	A	871	HOH	0	0.007	-0.003	18.843	-0.002	-0.002	0.000	0.000	0.000	0.000
649	A	872	HOH	0	0.012	-0.001	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	873	HOH	0	0.015	0.007	37.520	0.001	0.001	0.000	0.000	0.000	0.000
651	A	874	HOH	0	-0.019	-0.014	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	875	HOH	0	-0.020	-0.019	27.848	0.002	0.002	0.000	0.000	0.000	0.000
653	A	876	HOH	0	-0.015	-0.014	57.433	0.000	0.000	0.000	0.000	0.000	0.000
654	A	877	HOH	0	-0.009	-0.011	24.227	0.000	0.000	0.000	0.000	0.000	0.000
655	A	878	HOH	0	0.015	0.004	47.718	0.000	0.000	0.000	0.000	0.000	0.000
656	A	879	HOH	0	-0.022	-0.029	38.266	0.001	0.001	0.000	0.000	0.000	0.000
657	A	880	HOH	0	-0.008	-0.007	22.473	0.006	0.006	0.000	0.000	0.000	0.000
658	A	881	HOH	0	0.008	-0.003	67.851	0.000	0.000	0.000	0.000	0.000	0.000
659	A	882	HOH	0	-0.048	-0.051	61.007	0.000	0.000	0.000	0.000	0.000	0.000
660	A	883	HOH	0	0.031	0.004	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	884	HOH	0	-0.015	-0.011	31.278	0.002	0.002	0.000	0.000	0.000	0.000
662	A	885	HOH	0	-0.006	-0.008	58.854	0.000	0.000	0.000	0.000	0.000	0.000
663	A	886	HOH	0	-0.020	-0.027	39.122	0.000	0.000	0.000	0.000	0.000	0.000
664	A	887	HOH	0	-0.015	-0.022	14.691	-0.023	-0.023	0.000	0.000	0.000	0.000
665	A	888	HOH	0	-0.015	-0.008	16.225	0.012	0.012	0.000	0.000	0.000	0.000
666	A	889	HOH	0	-0.032	-0.026	20.163	-0.007	-0.007	0.000	0.000	0.000	0.000
667	A	890	HOH	0	0.010	0.000	17.556	-0.019	-0.019	0.000	0.000	0.000	0.000
668	A	891	HOH	0	0.008	-0.002	50.029	0.000	0.000	0.000	0.000	0.000	0.000
669	A	892	HOH	0	0.006	-0.002	48.674	0.000	0.000	0.000	0.000	0.000	0.000
670	A	893	HOH	0	0.040	0.017	25.363	-0.003	-0.003	0.000	0.000	0.000	0.000
671	A	894	HOH	0	0.012	0.006	43.631	0.000	0.000	0.000	0.000	0.000	0.000
672	A	895	HOH	0	-0.038	-0.025	28.497	0.000	0.000	0.000	0.000	0.000	0.000
673	A	896	HOH	0	-0.018	-0.015	52.324	0.000	0.000	0.000	0.000	0.000	0.000
674	A	897	HOH	0	0.017	0.007	55.020	0.001	0.001	0.000	0.000	0.000	0.000
675	A	898	HOH	0	-0.007	-0.015	29.070	0.002	0.002	0.000	0.000	0.000	0.000
676	A	899	HOH	0	-0.001	-0.020	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	900	HOH	0	0.005	0.000	42.620	0.000	0.000	0.000	0.000	0.000	0.000
678	A	901	HOH	0	-0.048	-0.038	49.539	0.000	0.000	0.000	0.000	0.000	0.000
679	A	902	HOH	0	-0.033	-0.029	44.675	0.000	0.000	0.000	0.000	0.000	0.000
680	A	903	HOH	0	0.016	0.008	27.724	-0.003	-0.003	0.000	0.000	0.000	0.000
681	A	904	HOH	0	-0.021	-0.021	50.241	0.000	0.000	0.000	0.000	0.000	0.000
682	A	905	HOH	0	-0.027	-0.022	57.428	0.000	0.000	0.000	0.000	0.000	0.000
683	A	906	HOH	0	-0.015	-0.012	35.431	0.000	0.000	0.000	0.000	0.000	0.000
684	A	907	HOH	0	-0.007	-0.004	36.514	0.000	0.000	0.000	0.000	0.000	0.000
685	A	908	HOH	0	0.001	-0.011	62.268	0.000	0.000	0.000	0.000	0.000	0.000
686	A	909	HOH	0	-0.028	-0.016	38.757	0.001	0.001	0.000	0.000	0.000	0.000
687	A	910	HOH	0	0.009	0.014	40.898	0.001	0.001	0.000	0.000	0.000	0.000
688	A	911	HOH	0	-0.015	-0.014	48.918	0.000	0.000	0.000	0.000	0.000	0.000
689	A	912	HOH	0	-0.029	-0.019	25.968	0.003	0.003	0.000	0.000	0.000	0.000
690	A	913	HOH	0	0.004	0.001	13.970	0.011	0.011	0.000	0.000	0.000	0.000
691	A	914	HOH	0	-0.037	-0.023	17.597	0.002	0.002	0.000	0.000	0.000	0.000
692	A	915	HOH	0	-0.004	0.000	41.207	0.000	0.000	0.000	0.000	0.000	0.000
693	A	916	HOH	0	-0.023	-0.023	65.073	0.000	0.000	0.000	0.000	0.000	0.000
694	A	917	HOH	0	-0.017	-0.015	41.496	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	918	HOH	0	-0.029	-0.031	27.053	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	919	HOH	0	-0.022	-0.019	43.378	0.001	0.001	0.000	0.000	0.000	0.000
697	A	920	HOH	0	-0.037	-0.029	29.591	0.004	0.004	0.000	0.000	0.000	0.000
698	A	921	HOH	0	-0.018	-0.019	41.334	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	922	HOH	0	-0.003	-0.005	63.844	0.000	0.000	0.000	0.000	0.000	0.000
700	A	923	HOH	0	0.005	-0.001	19.928	0.003	0.003	0.000	0.000	0.000	0.000
701	A	924	HOH	0	-0.012	-0.007	18.933	-0.003	-0.003	0.000	0.000	0.000	0.000
702	A	925	HOH	0	-0.026	-0.023	49.843	0.000	0.000	0.000	0.000	0.000	0.000
703	A	926	HOH	0	-0.022	-0.009	38.238	0.001	0.001	0.000	0.000	0.000	0.000
704	A	927	HOH	0	-0.019	-0.019	60.400	0.000	0.000	0.000	0.000	0.000	0.000
705	A	928	HOH	0	-0.054	-0.035	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	929	HOH	0	0.005	-0.011	33.830	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	930	HOH	0	-0.021	-0.019	19.565	0.006	0.006	0.000	0.000	0.000	0.000
708	A	931	HOH	0	-0.011	-0.019	52.800	0.000	0.000	0.000	0.000	0.000	0.000
709	A	932	HOH	0	-0.003	-0.009	19.423	-0.008	-0.008	0.000	0.000	0.000	0.000
710	A	933	HOH	0	-0.031	-0.029	61.451	0.000	0.000	0.000	0.000	0.000	0.000
711	A	934	HOH	0	0.031	0.021	19.977	-0.003	-0.003	0.000	0.000	0.000	0.000
712	A	935	HOH	0	0.034	0.018	36.277	0.001	0.001	0.000	0.000	0.000	0.000
713	A	936	HOH	0	0.011	0.001	39.369	0.001	0.001	0.000	0.000	0.000	0.000
714	A	937	HOH	0	-0.020	-0.023	62.663	0.000	0.000	0.000	0.000	0.000	0.000
715	A	938	HOH	0	-0.014	-0.021	18.891	0.011	0.011	0.000	0.000	0.000	0.000
716	A	939	HOH	0	-0.002	-0.007	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
717	A	940	HOH	0	-0.020	-0.021	65.686	0.000	0.000	0.000	0.000	0.000	0.000
718	A	941	HOH	0	0.006	-0.008	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
719	A	942	HOH	0	0.004	-0.003	24.516	0.000	0.000	0.000	0.000	0.000	0.000
720	A	943	HOH	0	0.010	-0.007	42.446	0.001	0.001	0.000	0.000	0.000	0.000
721	A	944	HOH	0	0.021	0.015	62.684	0.000	0.000	0.000	0.000	0.000	0.000
722	A	945	HOH	0	-0.021	-0.011	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	946	HOH	0	-0.012	-0.017	38.419	0.000	0.000	0.000	0.000	0.000	0.000
724	A	947	HOH	0	-0.010	-0.006	41.347	-0.001	-0.001	0.000	0.000	0.000	0.000
725	A	948	HOH	0	-0.043	-0.044	56.453	0.000	0.000	0.000	0.000	0.000	0.000
726	A	949	HOH	0	0.000	0.000	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
727	A	950	HOH	0	-0.002	-0.005	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	951	HOH	0	0.005	0.005	63.019	0.000	0.000	0.000	0.000	0.000	0.000
729	A	952	HOH	0	-0.020	-0.016	50.770	0.000	0.000	0.000	0.000	0.000	0.000
730	A	953	HOH	0	0.011	-0.013	26.270	0.002	0.002	0.000	0.000	0.000	0.000
731	A	954	HOH	0	-0.021	-0.025	59.975	0.000	0.000	0.000	0.000	0.000	0.000
732	A	955	HOH	0	-0.039	-0.029	46.448	0.000	0.000	0.000	0.000	0.000	0.000
733	A	956	HOH	0	-0.030	-0.017	24.271	0.000	0.000	0.000	0.000	0.000	0.000
734	A	957	HOH	0	-0.030	-0.021	37.374	0.001	0.001	0.000	0.000	0.000	0.000
735	A	958	HOH	0	-0.008	-0.014	19.887	0.007	0.007	0.000	0.000	0.000	0.000
736	A	959	HOH	0	0.004	0.003	17.381	0.011	0.011	0.000	0.000	0.000	0.000
737	A	960	HOH	0	-0.034	-0.035	37.587	0.001	0.001	0.000	0.000	0.000	0.000
738	A	961	HOH	0	-0.027	-0.040	23.112	-0.004	-0.004	0.000	0.000	0.000	0.000
739	A	962	HOH	0	-0.024	-0.026	27.731	0.004	0.004	0.000	0.000	0.000	0.000
740	A	963	HOH	0	0.007	-0.001	30.940	0.000	0.000	0.000	0.000	0.000	0.000
741	A	964	HOH	0	-0.028	-0.029	30.074	0.003	0.003	0.000	0.000	0.000	0.000
742	A	965	HOH	0	0.004	-0.002	46.963	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	967	HOH	0	0.030	0.013	52.233	0.000	0.000	0.000	0.000	0.000	0.000
744	A	968	HOH	0	-0.024	-0.022	49.044	0.000	0.000	0.000	0.000	0.000	0.000
745	A	969	HOH	0	-0.001	-0.007	32.654	0.002	0.002	0.000	0.000	0.000	0.000
746	A	970	HOH	0	0.018	0.006	45.463	0.000	0.000	0.000	0.000	0.000	0.000
747	A	971	HOH	0	-0.036	-0.034	68.373	0.000	0.000	0.000	0.000	0.000	0.000
748	A	972	HOH	0	-0.002	0.012	63.705	0.000	0.000	0.000	0.000	0.000	0.000
749	A	973	HOH	0	0.000	-0.005	46.482	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	974	HOH	0	-0.015	-0.013	42.959	0.000	0.000	0.000	0.000	0.000	0.000
751	A	975	HOH	0	0.008	-0.012	23.781	0.006	0.006	0.000	0.000	0.000	0.000
752	A	976	HOH	0	0.002	0.003	59.793	0.000	0.000	0.000	0.000	0.000	0.000
753	A	977	HOH	0	-0.042	-0.027	35.125	0.001	0.001	0.000	0.000	0.000	0.000
754	A	978	HOH	0	-0.029	-0.032	18.470	0.004	0.004	0.000	0.000	0.000	0.000
755	A	979	HOH	0	0.038	0.014	57.156	0.001	0.001	0.000	0.000	0.000	0.000
756	A	980	HOH	0	-0.033	-0.020	65.822	0.000	0.000	0.000	0.000	0.000	0.000
757	A	981	HOH	0	0.015	0.004	2.697	-3.172	-1.887	1.188	-1.122	-1.352	-0.012
758	A	982	HOH	0	-0.002	0.004	44.192	0.000	0.000	0.000	0.000	0.000	0.000
759	A	983	HOH	0	-0.039	-0.041	54.849	0.000	0.000	0.000	0.000	0.000	0.000
760	A	984	HOH	0	0.006	-0.001	47.092	0.000	0.000	0.000	0.000	0.000	0.000
761	A	985	HOH	0	0.027	0.023	52.678	0.000	0.000	0.000	0.000	0.000	0.000
762	A	986	HOH	0	-0.020	-0.027	28.299	0.002	0.002	0.000	0.000	0.000	0.000
763	A	987	HOH	0	0.034	0.012	23.607	0.002	0.002	0.000	0.000	0.000	0.000
764	A	988	HOH	0	-0.014	-0.018	63.039	0.000	0.000	0.000	0.000	0.000	0.000
765	A	989	HOH	0	0.040	0.018	23.220	0.006	0.006	0.000	0.000	0.000	0.000
766	A	990	HOH	0	-0.020	-0.019	53.567	0.000	0.000	0.000	0.000	0.000	0.000
767	A	991	HOH	0	-0.007	-0.013	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	992	HOH	0	0.003	-0.001	62.196	0.000	0.000	0.000	0.000	0.000	0.000
769	A	993	HOH	0	0.012	-0.007	29.880	0.001	0.001	0.000	0.000	0.000	0.000
770	A	994	HOH	0	-0.012	-0.030	1.857	-9.725	-18.589	15.460	-4.643	-1.953	0.022
771	A	995	HOH	0	-0.019	-0.020	30.928	-0.002	-0.002	0.000	0.000	0.000	0.000
772	A	996	HOH	0	0.018	0.002	21.978	0.005	0.005	0.000	0.000	0.000	0.000
773	A	997	HOH	0	0.002	0.009	22.660	0.001	0.001	0.000	0.000	0.000	0.000
774	A	998	HOH	0	0.010	0.001	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
775	A	999	HOH	0	-0.027	-0.023	43.739	0.000	0.000	0.000	0.000	0.000	0.000
776	A	1000	HOH	0	0.002	0.000	47.076	0.000	0.000	0.000	0.000	0.000	0.000
777	A	1001	HOH	0	-0.016	-0.020	50.666	0.000	0.000	0.000	0.000	0.000	0.000
778	A	1002	HOH	0	0.042	0.024	59.583	0.000	0.000	0.000	0.000	0.000	0.000
779	A	1003	HOH	0	-0.015	-0.014	41.815	0.001	0.001	0.000	0.000	0.000	0.000
780	A	1004	HOH	0	0.000	-0.011	22.624	0.002	0.002	0.000	0.000	0.000	0.000
781	A	1005	HOH	0	-0.008	-0.008	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000

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