FMO DATABASE

FMODB ID: 5915Z

Calculation Name: 5RLG-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (2s)-2-(4-cyanophenoxy)propanamide

ligand 3-letter code: VW1

PDB ID: 5RLG

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	767
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13265070.41217
FMO2-HF: Nuclear repulsion	13022690.654018
FMO2-HF: Total energy	-242379.758152
FMO2-MP2: Total energy	-243069.869122

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.
-9.931	-10.277	12.677	-5.597	-6.737	-0.001

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 : -0.008 / q_NPA : -0.004

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	0.026	0.010	3.894	2.564	3.549	-0.010	-0.407	-0.569	0.001
4	A	4	ALA	0	0.009	0.012	6.477	-0.492	-0.492	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.765	-0.736	9.190	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.008	-0.013	10.799	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.017	-0.018	13.231	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.069	-0.079	15.063	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.016	-0.024	13.986	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.016	13.034	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.039	0.021	9.384	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.029	-0.014	7.879	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.021	-0.012	3.057	-0.442	-0.161	0.025	-0.112	-0.194	0.000
14	A	14	LEU	0	0.031	0.016	3.480	-1.214	-0.557	0.023	-0.322	-0.358	-0.002
15	A	15	ARG	1	0.930	0.996	3.293	-0.710	0.120	0.116	-0.270	-0.676	-0.001
16	A	16	CYS	0	-0.065	0.012	7.113	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.016	-0.013	10.543	0.088	0.088	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	-0.013	11.113	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.017	-0.008	12.659	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.002	0.015	13.177	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.751	0.853	12.590	-0.384	-0.384	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.867	0.961	8.044	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.015	0.011	7.858	0.146	0.146	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.004	-0.003	2.838	-0.421	-0.017	0.175	-0.022	-0.557	-0.001
25	A	25	LEU	0	-0.012	-0.019	7.736	0.132	0.132	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.074	-0.013	9.997	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.002	-0.004	11.566	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.865	0.930	13.122	0.177	0.177	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.028	0.008	15.215	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.002	-0.021	11.648	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.021	0.034	13.753	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.786	-0.898	16.609	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.800	0.904	14.255	0.094	0.094	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.012	0.014	14.219	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.037	-0.013	17.350	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.027	-0.015	20.632	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.017	19.272	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.014	0.018	20.740	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.037	-0.002	15.880	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.885	0.945	16.332	0.102	0.102	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.022	11.251	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.000	8.132	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.012	-0.016	5.885	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.016	0.011	2.619	-0.509	-0.274	0.382	-0.236	-0.381	-0.001
45	A	45	VAL	0	-0.012	-0.011	2.850	-0.633	0.185	1.163	-0.403	-1.578	-0.005
46	A	46	ASN	0	0.046	0.038	3.737	0.157	0.125	0.019	0.110	-0.098	0.000
47	A	47	PRO	0	-0.008	-0.018	7.062	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.048	-0.033	7.891	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.006	0.008	10.654	0.060	0.060	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.761	-0.763	13.895	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.043	-0.023	14.598	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.026	0.016	16.944	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.016	-0.009	20.785	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.019	0.002	21.737	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.069	-0.038	20.582	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.923	19.690	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.026	0.011	18.920	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.023	-0.034	15.091	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.804	-0.881	15.076	-0.187	-0.187	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.068	0.019	13.009	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.058	-0.066	15.536	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.112	-0.042	19.002	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.010	0.019	14.631	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.017	-0.026	17.666	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.011	0.009	13.661	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.007	-0.016	16.678	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	0.013	18.523	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.024	-0.019	13.075	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.011	0.010	12.992	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.009	-0.020	8.517	0.020	0.020	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.055	0.018	15.182	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.003	-0.033	18.557	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.983	0.972	20.759	0.117	0.117	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.025	-0.024	24.102	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.018	-0.039	21.992	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.836	0.963	21.842	0.169	0.169	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.053	0.052	21.670	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.018	-0.007	24.755	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.009	-0.002	23.272	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.007	-0.023	20.903	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.006	0.014	18.965	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.019	0.016	18.945	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.032	-0.009	12.717	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.053	-0.002	15.514	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.054	0.019	17.914	0.025	0.025	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.006	-0.007	19.606	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.009	0.005	20.661	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.068	-0.044	16.160	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.054	0.020	11.759	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.031	0.016	11.627	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.081	0.049	9.260	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.026	-0.014	6.259	0.133	0.133	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.013	-0.030	7.249	0.101	0.101	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.921	0.989	12.633	0.493	0.493	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.039	0.041	14.471	0.027	0.027	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.023	-0.002	22.295	0.003	0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.008	-0.005	18.363	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.069	0.034	20.843	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.791	-0.872	23.009	0.021	0.021	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.047	0.006	14.100	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.001	0.008	19.444	0.006	0.006	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.013	0.019	20.804	0.005	0.005	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.029	0.019	19.588	0.006	0.006	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.039	-0.021	17.224	0.012	0.012	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.041	-0.029	18.770	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	CYS	0	0.009	0.059	21.524	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.746	-0.802	23.347	0.051	0.051	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.006	-0.014	21.478	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.004	-0.004	27.088	0.002	0.002	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.039	-0.007	29.477	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.041	0.018	30.672	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.049	0.013	31.629	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.732	-0.828	26.606	0.045	0.045	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.003	-0.023	26.857	0.011	0.011	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.001	0.020	28.787	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.065	0.044	24.906	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.039	-0.016	24.453	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.025	-0.033	25.284	0.021	0.021	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.010	0.013	27.927	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.072	0.000	23.284	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.027	0.004	20.966	0.009	0.009	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.712	-0.837	22.216	0.145	0.145	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.882	0.935	14.917	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.016	0.006	17.752	0.022	0.022	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.870	0.965	19.490	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.028	0.036	17.625	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.033	0.017	14.041	0.018	0.018	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.017	0.010	16.938	0.004	0.004	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.007	0.002	20.439	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.778	-0.873	13.831	0.489	0.489	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.012	-0.016	17.142	0.005	0.005	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.065	0.014	18.536	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.937	0.985	20.656	-0.195	-0.195	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.001	-0.002	17.825	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.003	0.018	19.873	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.777	-0.849	22.266	0.116	0.116	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.783	-0.875	22.184	0.143	0.143	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.011	-0.043	19.852	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.014	0.014	23.071	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.785	0.873	26.521	-0.146	-0.146	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.044	-0.024	22.978	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.039	-0.004	27.413	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.051	-0.021	29.791	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.015	0.008	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.005	0.002	32.843	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.013	0.009	36.331	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.033	0.012	39.758	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.006	0.011	41.888	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.879	0.934	45.338	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.784	-0.879	48.129	0.030	0.030	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.017	0.005	48.876	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.058	-0.014	51.021	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.007	-0.026	53.169	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.816	-0.874	52.001	0.043	0.043	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.825	0.882	49.815	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.872	-0.929	50.271	0.038	0.038	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.015	-0.006	45.574	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.048	-0.048	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.003	0.001	42.490	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.058	-0.029	44.512	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.002	-0.017	38.046	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.832	-0.895	35.378	0.048	0.048	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.007	-0.001	39.443	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.019	-0.015	38.323	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.885	0.941	32.510	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.028	-0.003	34.329	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.980	0.982	36.743	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.020	0.019	35.452	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.052	-0.020	37.039	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.006	0.004	39.686	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.054	0.019	39.520	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.846	0.893	41.035	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.042	-0.015	36.886	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.006	0.002	33.056	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.024	0.026	34.595	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.019	-0.021	34.118	0.005	0.005	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.003	0.015	32.647	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.049	0.042	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.058	-0.040	31.153	0.010	0.010	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.072	0.050	37.071	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.038	0.010	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.044	-0.049	31.894	0.012	0.012	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.012	0.049	35.277	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.049	0.003	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.927	-0.975	33.633	0.112	0.112	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.041	0.033	37.261	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.064	-0.017	38.737	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.031	0.007	39.653	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.859	-0.907	43.611	0.053	0.053	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.947	0.994	46.401	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.023	0.020	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.029	0.006	55.042	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.070	-0.047	50.985	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.047	0.037	49.923	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.064	-0.023	45.347	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.019	0.006	48.096	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.069	-0.026	44.822	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.888	0.920	43.214	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.039	0.009	42.573	0.003	0.003	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.051	-0.030	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.003	0.005	40.195	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.000	-0.004	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.004	-0.010	43.486	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.951	0.972	46.227	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.036	0.000	42.529	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.031	-0.024	44.500	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.005	0.002	46.005	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.018	-0.005	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.797	-0.891	41.178	0.059	0.059	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.058	-0.038	33.768	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.008	-0.023	37.283	0.004	0.004	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.004	-0.013	31.220	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.009	0.008	31.343	0.003	0.003	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.002	-0.020	28.512	0.002	0.002	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.043	-0.010	24.688	0.009	0.009	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.026	-0.008	22.145	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.024	0.002	17.408	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.018	0.008	17.688	0.006	0.006	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.031	0.019	16.277	0.063	0.063	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.031	0.014	12.361	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.052	-0.015	14.800	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.044	-0.026	15.422	0.019	0.019	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.001	0.015	16.754	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.025	0.035	20.425	0.003	0.003	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.045	-0.046	22.339	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.009	0.009	25.139	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.032	0.028	25.954	0.003	0.003	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.011	-0.003	25.858	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.027	-0.002	28.636	0.006	0.006	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.828	-0.871	31.120	0.100	0.100	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.007	0.006	34.579	0.002	0.002	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.047	-0.048	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.040	0.018	40.730	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.934	0.957	43.522	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.001	-0.001	42.927	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.036	0.038	37.965	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.018	-0.007	39.024	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.011	0.014	39.990	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.023	0.001	42.826	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.018	-0.002	46.560	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.009	0.018	49.014	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.024	-0.021	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.007	-0.010	55.274	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.042	-0.006	51.763	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.059	0.012	55.075	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.815	-0.916	56.159	0.037	0.037	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.824	-0.864	55.433	0.045	0.045	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.072	-0.027	50.635	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.074	0.037	52.785	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.019	-0.018	53.939	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	0.008	0.017	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.065	0.042	49.055	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.042	0.021	49.260	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.035	-0.037	46.118	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.000	-0.008	44.881	0.003	0.003	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.039	-0.001	45.026	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.908	0.953	42.280	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.025	-0.005	39.837	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.054	0.031	39.776	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.092	-0.043	40.953	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.014	-0.013	37.693	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.870	0.967	30.353	-0.114	-0.114	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.002	-0.007	31.217	0.006	0.006	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.018	0.007	34.753	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.027	-0.031	35.956	0.004	0.004	0.000	0.000	0.000	0.000
266	A	280	LEU	0	-0.005	-0.008	38.490	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.003	-0.016	41.154	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.020	-0.006	42.972	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.008	0.025	45.410	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.007	0.016	47.322	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.053	0.034	48.822	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.054	-0.042	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.010	0.007	49.740	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.879	0.953	42.785	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.051	0.018	45.137	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.012	-0.013	46.163	0.003	0.003	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.014	0.010	42.836	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.020	0.005	42.382	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.009	0.006	43.937	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.061	0.019	46.195	0.000	0.000	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.041	-0.011	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.001	-0.004	44.240	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.001	0.016	45.483	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.004	-0.003	47.085	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.028	-0.050	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.057	0.054	45.250	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.006	0.014	45.039	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.017	0.006	41.069	0.004	0.004	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.860	0.935	33.637	-0.125	-0.125	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.044	-0.027	38.218	0.003	0.003	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.004	0.008	33.014	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.027	-0.030	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.036	-0.033	32.044	0.006	0.006	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.030	0.012	34.565	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.042	-0.004	31.317	0.007	0.007	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.002	-0.003	33.018	0.005	0.005	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.095	0.022	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.041	0.037	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.040	0.024	38.334	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.030	0.018	36.336	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.674	-0.828	39.656	0.085	0.085	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.023	0.016	42.951	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.007	-0.002	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.044	-0.009	41.984	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.883	-0.940	44.668	0.058	0.058	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.782	0.907	46.725	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.027	-0.001	45.250	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.020	0.003	47.367	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.881	0.962	49.849	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.097	-0.089	50.164	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.021	0.018	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.030	-0.015	49.250	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.071	0.033	48.289	0.003	0.003	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.843	-0.917	47.493	0.067	0.067	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.855	0.938	44.896	-0.062	-0.062	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.048	-0.011	43.132	0.004	0.004	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.050	-0.043	39.455	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.812	0.890	37.183	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.038	-0.029	33.323	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.026	0.002	35.991	0.002	0.002	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.036	-0.021	31.682	0.004	0.004	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.052	0.007	32.021	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.895	0.961	30.131	-0.143	-0.143	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.033	0.020	33.836	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.924	0.967	31.952	-0.132	-0.132	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.020	-0.019	37.206	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.911	-0.936	40.392	0.069	0.069	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.104	-0.052	39.852	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.008	-0.009	42.588	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.818	-0.879	43.896	0.070	0.070	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.825	0.900	46.530	-0.060	-0.060	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.015	0.014	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.982	0.997	40.502	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.068	0.045	39.510	0.004	0.004	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.017	-0.001	36.075	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.080	-0.057	36.724	0.007	0.007	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.059	0.003	32.190	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.024	-0.011	34.099	0.005	0.005	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.775	-0.815	37.356	0.084	0.084	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.059	-0.046	39.197	0.004	0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.005	-0.027	40.127	0.003	0.003	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.011	0.014	34.997	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.017	0.006	37.609	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.016	-0.011	32.252	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.039	0.043	32.612	0.000	0.000	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.051	0.020	27.474	0.008	0.008	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.002	-0.002	27.158	0.022	0.022	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.061	-0.026	27.757	0.010	0.010	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.015	0.009	28.165	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.022	0.012	27.714	0.017	0.017	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.880	-0.927	22.146	0.329	0.329	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.034	-0.005	26.616	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.006	-0.004	28.841	0.006	0.006	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.003	-0.004	31.298	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.758	-0.839	34.197	0.096	0.096	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.012	-0.013	36.776	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.016	0.022	31.713	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	VAL	0	0.000	0.000	34.991	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.006	-0.014	29.560	0.005	0.005	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.717	-0.796	35.079	0.072	0.072	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.758	-0.820	36.354	0.086	0.086	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.014	0.004	32.562	0.004	0.004	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.005	0.000	34.393	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.013	0.023	35.042	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.014	0.008	30.654	0.007	0.007	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.037	-0.026	27.080	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.044	-0.021	24.393	0.004	0.004	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.021	-0.021	18.957	0.002	0.002	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.746	-0.820	23.650	0.169	0.169	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.033	-0.006	26.516	0.007	0.007	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.047	0.038	20.814	0.013	0.013	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.015	-0.013	22.192	0.014	0.014	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.014	0.003	23.665	0.008	0.008	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.004	0.009	24.339	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.024	-0.019	20.721	0.004	0.004	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.821	0.919	22.553	-0.235	-0.235	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.019	0.018	25.238	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.837	0.945	23.699	-0.243	-0.243	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.042	0.009	28.572	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.764	0.895	31.804	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.784	0.879	34.564	-0.088	-0.088	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.013	-0.023	28.563	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.006	0.001	34.132	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.005	-0.001	29.670	0.003	0.003	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.017	0.004	36.259	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.018	0.001	38.588	0.004	0.004	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.693	-0.823	40.158	0.050	0.050	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.056	0.032	38.510	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.025	0.034	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.078	-0.051	41.842	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.001	0.012	39.949	0.000	0.000	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.000	0.028	34.778	0.004	0.004	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.046	0.016	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.022	-0.018	33.763	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.802	0.936	29.065	-0.092	-0.092	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.017	-0.004	29.879	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.021	0.018	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.062	0.008	30.414	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.012	-0.003	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.861	0.953	32.060	-0.037	-0.037	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.086	0.050	35.186	0.001	0.001	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.012	0.007	37.251	0.002	0.002	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.007	0.001	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.736	-0.847	35.932	0.043	0.043	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.000	-0.016	36.172	0.004	0.004	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.832	-0.883	35.661	0.048	0.048	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.034	-0.034	31.888	0.002	0.002	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.040	0.004	31.321	0.006	0.006	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.036	0.013	29.522	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.048	0.001	27.095	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.015	0.021	30.125	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.084	-0.037	33.216	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.883	0.939	31.264	-0.060	-0.060	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.023	0.003	32.410	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.027	-0.016	35.536	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.837	0.910	37.790	-0.050	-0.050	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.049	-0.017	36.035	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.016	-0.004	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.035	0.043	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.033	-0.017	40.085	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.811	-0.862	38.923	0.062	0.062	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.028	0.004	41.671	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.037	0.012	44.040	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.053	-0.008	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.078	0.029	49.104	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.030	-0.018	51.957	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.024	-0.010	52.683	0.002	0.002	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.955	0.966	54.228	-0.039	-0.039	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.823	0.924	49.308	-0.049	-0.049	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.053	-0.010	54.513	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.071	0.042	57.063	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.056	0.028	59.106	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.734	-0.854	59.731	0.027	0.027	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.020	0.011	54.733	0.000	0.000	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.046	-0.024	54.962	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.791	-0.883	55.378	0.028	0.028	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.055	-0.020	54.648	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.031	0.014	50.852	0.000	0.000	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.048	-0.034	51.398	0.001	0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.048	0.035	52.406	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.068	-0.010	49.943	0.000	0.000	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.025	-0.020	46.404	0.000	0.000	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.055	-0.049	45.993	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.788	-0.882	49.223	0.029	0.029	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.042	-0.026	51.070	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.841	0.910	50.430	-0.031	-0.031	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.058	-0.014	50.662	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.883	0.941	53.181	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.015	-0.010	56.122	0.002	0.002	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.008	0.016	58.520	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.823	0.910	59.010	-0.036	-0.036	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.785	-0.882	62.057	0.025	0.025	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.830	0.906	63.229	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.042	-0.025	63.152	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.016	0.028	65.368	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.004	0.023	64.685	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.027	0.017	61.096	0.002	0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.051	0.021	62.404	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.795	0.907	60.962	-0.022	-0.022	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.022	0.019	61.466	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.004	0.017	59.000	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.041	0.012	60.795	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.883	0.939	57.463	-0.020	-0.020	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.000	0.023	58.508	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.012	-0.001	58.809	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.010	0.019	52.457	0.001	0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.040	-0.013	54.551	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.040	0.001	49.031	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.856	-0.907	48.106	0.037	0.037	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.003	0.003	43.706	0.003	0.003	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.012	0.005	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.053	-0.021	45.255	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.055	0.034	46.607	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.022	-0.015	49.904	0.002	0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.013	-0.031	53.271	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.947	0.970	56.522	-0.027	-0.027	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.032	0.023	59.526	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.026	0.010	56.542	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.015	-0.003	56.171	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.033	-0.017	60.330	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.044	0.015	63.087	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.005	0.005	59.778	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.909	0.939	63.180	-0.023	-0.023	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.813	-0.877	65.362	0.021	0.021	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.040	0.024	64.619	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.012	0.000	62.757	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.096	-0.048	67.046	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.862	0.920	70.621	-0.021	-0.021	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.036	0.013	67.888	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.068	0.024	67.874	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.003	0.009	67.686	0.001	0.001	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.013	-0.007	61.196	0.002	0.002	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.917	0.960	62.910	-0.025	-0.025	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.891	0.942	61.575	-0.033	-0.033	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.043	-0.013	59.434	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.011	-0.003	52.706	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.004	0.000	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.007	-0.018	49.884	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.000	-0.018	50.445	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.006	-0.010	46.768	0.002	0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.017	0.032	45.849	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.065	0.020	43.402	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.044	0.050	47.418	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.064	0.029	49.749	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.010	0.000	49.087	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.005	0.006	50.710	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.023	-0.015	52.595	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.017	0.002	55.256	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.025	0.001	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.933	0.966	56.489	-0.031	-0.031	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.039	-0.018	58.970	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.033	-0.007	58.852	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.012	0.010	59.828	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.051	-0.006	58.118	0.001	0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.017	0.011	54.387	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.007	-0.009	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.045	0.056	47.064	0.004	0.004	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.012	0.012	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.064	0.020	45.922	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.738	-0.797	40.890	0.059	0.059	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.020	-0.022	42.581	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.041	-0.021	43.914	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.018	0.003	39.787	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.028	0.021	44.201	0.003	0.003	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.022	0.001	45.363	0.000	0.000	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.842	-0.907	48.724	0.045	0.045	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.059	0.019	49.975	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.818	-0.873	55.640	0.036	0.036	0.000	0.000	0.000	0.000
529	A	543	TYR	0	0.001	-0.024	59.143	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.001	-0.004	54.267	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.032	0.011	56.967	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.037	0.000	50.459	0.002	0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	-0.003	0.018	54.208	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.117	0.040	51.169	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.078	-0.026	51.471	0.001	0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.042	0.009	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.724	-0.789	51.616	0.024	0.024	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.008	0.006	46.278	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.097	0.041	43.387	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.001	0.009	42.161	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.044	-0.047	44.289	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.012	0.015	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.070	0.074	41.926	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.056	0.011	45.234	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.011	0.016	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.770	0.855	40.688	-0.051	-0.051	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.043	0.009	45.394	0.000	0.000	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.007	-0.028	45.962	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.027	0.006	44.115	0.000	0.000	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.012	0.002	47.565	0.000	0.000	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.017	0.002	50.119	0.000	0.000	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.031	-0.032	49.782	0.000	0.000	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.814	0.899	47.217	-0.049	-0.049	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.021	0.019	52.144	0.000	0.000	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.859	0.920	55.789	-0.040	-0.040	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.031	-0.009	58.066	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.062	0.031	60.960	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.028	-0.023	55.465	0.002	0.002	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.010	0.029	59.574	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.055	-0.013	56.207	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.008	0.008	58.157	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.040	-0.016	54.057	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.014	-0.025	54.538	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.773	-0.874	53.367	0.025	0.025	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.828	0.922	55.523	-0.019	-0.019	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.709	-0.819	52.791	0.026	0.026	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.030	-0.023	50.378	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.006	-0.003	54.909	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.782	-0.867	58.378	0.020	0.020	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.816	0.918	52.407	-0.027	-0.027	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.014	0.011	55.996	0.000	0.000	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.038	0.016	58.620	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.046	-0.053	57.280	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.063	0.029	63.005	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.032	-0.014	65.516	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.016	-0.015	65.659	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.953	-0.979	67.612	0.017	0.017	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.955	-0.977	68.137	0.020	0.020	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.014	0.016	31.404	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.021	-0.014	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.026	-0.023	67.361	0.000	0.000	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.045	-0.042	37.758	0.001	0.001	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.034	-0.028	39.352	0.002	0.002	0.000	0.000	0.000	0.000
584	A	806	HOH	0	0.057	0.038	17.430	-0.013	-0.013	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.020	-0.021	63.613	0.000	0.000	0.000	0.000	0.000	0.000
586	A	808	HOH	0	-0.016	-0.023	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	809	HOH	0	-0.021	-0.022	41.738	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	810	HOH	0	-0.024	-0.035	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	812	HOH	0	0.000	-0.009	33.974	0.001	0.001	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.027	-0.041	28.367	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.023	-0.033	43.518	0.000	0.000	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.019	-0.039	44.152	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.032	-0.040	26.205	0.002	0.002	0.000	0.000	0.000	0.000
594	A	818	HOH	0	0.009	0.000	57.763	0.000	0.000	0.000	0.000	0.000	0.000
595	A	819	HOH	0	-0.035	-0.031	30.307	0.000	0.000	0.000	0.000	0.000	0.000
596	A	820	HOH	0	-0.031	-0.026	18.640	0.007	0.007	0.000	0.000	0.000	0.000
597	A	821	HOH	0	-0.032	-0.013	22.958	0.000	0.000	0.000	0.000	0.000	0.000
598	A	822	HOH	0	-0.044	-0.030	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	823	HOH	0	0.001	-0.003	14.446	0.010	0.010	0.000	0.000	0.000	0.000
600	A	824	HOH	0	-0.017	-0.013	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
601	A	825	HOH	0	0.011	0.000	59.264	0.000	0.000	0.000	0.000	0.000	0.000
602	A	826	HOH	0	-0.005	-0.014	20.875	0.007	0.007	0.000	0.000	0.000	0.000
603	A	827	HOH	0	-0.007	-0.016	17.289	0.009	0.009	0.000	0.000	0.000	0.000
604	A	828	HOH	0	0.006	0.006	32.314	0.000	0.000	0.000	0.000	0.000	0.000
605	A	829	HOH	0	-0.058	-0.050	49.944	0.000	0.000	0.000	0.000	0.000	0.000
606	A	830	HOH	0	-0.016	-0.006	55.387	0.000	0.000	0.000	0.000	0.000	0.000
607	A	831	HOH	0	-0.038	-0.030	24.401	-0.004	-0.004	0.000	0.000	0.000	0.000
608	A	832	HOH	0	0.018	0.005	44.292	0.001	0.001	0.000	0.000	0.000	0.000
609	A	833	HOH	0	-0.020	-0.021	29.309	0.003	0.003	0.000	0.000	0.000	0.000
610	A	834	HOH	0	0.002	-0.002	54.027	0.001	0.001	0.000	0.000	0.000	0.000
611	A	836	HOH	0	-0.035	-0.033	24.557	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	837	HOH	0	-0.021	-0.032	43.975	0.000	0.000	0.000	0.000	0.000	0.000
613	A	838	HOH	0	-0.040	-0.034	63.850	0.000	0.000	0.000	0.000	0.000	0.000
614	A	839	HOH	0	-0.025	-0.020	27.606	-0.006	-0.006	0.000	0.000	0.000	0.000
615	A	840	HOH	0	-0.032	-0.031	36.088	0.002	0.002	0.000	0.000	0.000	0.000
616	A	841	HOH	0	-0.029	-0.025	62.611	0.000	0.000	0.000	0.000	0.000	0.000
617	A	842	HOH	0	-0.015	-0.027	41.687	0.000	0.000	0.000	0.000	0.000	0.000
618	A	843	HOH	0	-0.020	-0.030	54.872	0.000	0.000	0.000	0.000	0.000	0.000
619	A	844	HOH	0	-0.021	-0.018	49.751	0.000	0.000	0.000	0.000	0.000	0.000
620	A	845	HOH	0	-0.027	-0.025	54.738	0.000	0.000	0.000	0.000	0.000	0.000
621	A	846	HOH	0	-0.034	-0.038	42.577	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	847	HOH	0	-0.023	-0.017	57.595	0.000	0.000	0.000	0.000	0.000	0.000
623	A	848	HOH	0	0.015	0.011	27.927	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	849	HOH	0	-0.038	-0.046	51.314	0.001	0.001	0.000	0.000	0.000	0.000
625	A	850	HOH	0	0.007	-0.001	43.700	0.000	0.000	0.000	0.000	0.000	0.000
626	A	851	HOH	0	-0.049	-0.038	23.861	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	852	HOH	0	0.029	0.007	67.500	0.000	0.000	0.000	0.000	0.000	0.000
628	A	853	HOH	0	-0.023	-0.040	28.755	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	854	HOH	0	-0.009	-0.010	39.738	0.000	0.000	0.000	0.000	0.000	0.000
630	A	855	HOH	0	-0.019	-0.022	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	856	HOH	0	0.012	0.004	55.315	0.000	0.000	0.000	0.000	0.000	0.000
632	A	857	HOH	0	-0.034	-0.024	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	858	HOH	0	-0.029	-0.021	55.998	0.001	0.001	0.000	0.000	0.000	0.000
634	A	859	HOH	0	0.008	-0.002	57.676	0.000	0.000	0.000	0.000	0.000	0.000
635	A	860	HOH	0	-0.021	-0.035	20.031	0.001	0.001	0.000	0.000	0.000	0.000
636	A	861	HOH	0	-0.051	-0.043	45.569	0.001	0.001	0.000	0.000	0.000	0.000
637	A	862	HOH	0	0.007	-0.013	28.493	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	863	HOH	0	0.007	0.002	57.120	0.000	0.000	0.000	0.000	0.000	0.000
639	A	864	HOH	0	-0.019	-0.011	37.065	0.000	0.000	0.000	0.000	0.000	0.000
640	A	865	HOH	0	-0.025	-0.026	56.259	0.000	0.000	0.000	0.000	0.000	0.000
641	A	866	HOH	0	-0.002	-0.008	1.941	-8.825	-13.349	10.784	-3.935	-2.326	0.008
642	A	867	HOH	0	-0.051	-0.041	64.977	0.000	0.000	0.000	0.000	0.000	0.000
643	A	871	HOH	0	0.000	-0.011	50.245	0.001	0.001	0.000	0.000	0.000	0.000
644	A	872	HOH	0	-0.004	-0.029	43.329	0.000	0.000	0.000	0.000	0.000	0.000
645	A	873	HOH	0	-0.043	-0.023	40.566	0.000	0.000	0.000	0.000	0.000	0.000
646	A	874	HOH	0	-0.027	-0.039	24.172	0.005	0.005	0.000	0.000	0.000	0.000
647	A	875	HOH	0	-0.028	-0.026	65.570	0.000	0.000	0.000	0.000	0.000	0.000
648	A	876	HOH	0	0.001	-0.005	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	877	HOH	0	0.011	-0.003	19.597	0.018	0.018	0.000	0.000	0.000	0.000
650	A	878	HOH	0	0.028	0.014	49.224	0.001	0.001	0.000	0.000	0.000	0.000
651	A	881	HOH	0	-0.001	0.001	22.934	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	882	HOH	0	-0.002	-0.004	61.568	0.000	0.000	0.000	0.000	0.000	0.000
653	A	884	HOH	0	0.022	0.011	44.609	0.000	0.000	0.000	0.000	0.000	0.000
654	A	885	HOH	0	-0.037	-0.038	30.377	0.003	0.003	0.000	0.000	0.000	0.000
655	A	886	HOH	0	-0.041	-0.032	47.889	0.001	0.001	0.000	0.000	0.000	0.000
656	A	887	HOH	0	-0.007	-0.013	25.212	0.003	0.003	0.000	0.000	0.000	0.000
657	A	888	HOH	0	-0.008	-0.016	68.848	0.000	0.000	0.000	0.000	0.000	0.000
658	A	889	HOH	0	0.003	-0.010	39.805	0.001	0.001	0.000	0.000	0.000	0.000
659	A	890	HOH	0	-0.016	-0.017	52.702	0.000	0.000	0.000	0.000	0.000	0.000
660	A	891	HOH	0	-0.006	-0.018	55.477	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	892	HOH	0	-0.015	-0.011	53.061	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	893	HOH	0	-0.034	-0.033	28.195	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	894	HOH	0	-0.017	-0.031	63.285	0.000	0.000	0.000	0.000	0.000	0.000
664	A	895	HOH	0	0.000	-0.003	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	896	HOH	0	0.002	-0.008	44.837	0.001	0.001	0.000	0.000	0.000	0.000
666	A	897	HOH	0	0.004	0.003	25.811	0.004	0.004	0.000	0.000	0.000	0.000
667	A	898	HOH	0	-0.038	-0.029	38.652	0.000	0.000	0.000	0.000	0.000	0.000
668	A	899	HOH	0	0.016	0.009	38.072	0.001	0.001	0.000	0.000	0.000	0.000
669	A	900	HOH	0	0.016	0.005	23.940	0.002	0.002	0.000	0.000	0.000	0.000
670	A	901	HOH	0	-0.009	-0.014	40.034	0.001	0.001	0.000	0.000	0.000	0.000
671	A	902	HOH	0	-0.030	-0.019	17.971	-0.010	-0.010	0.000	0.000	0.000	0.000
672	A	903	HOH	0	-0.034	-0.028	48.676	0.000	0.000	0.000	0.000	0.000	0.000
673	A	904	HOH	0	-0.039	-0.046	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	905	HOH	0	0.015	0.004	61.372	0.000	0.000	0.000	0.000	0.000	0.000
675	A	906	HOH	0	0.016	0.005	63.625	0.000	0.000	0.000	0.000	0.000	0.000
676	A	907	HOH	0	0.008	-0.011	39.372	0.001	0.001	0.000	0.000	0.000	0.000
677	A	908	HOH	0	0.032	0.018	36.783	0.002	0.002	0.000	0.000	0.000	0.000
678	A	909	HOH	0	0.003	-0.011	27.930	0.005	0.005	0.000	0.000	0.000	0.000
679	A	910	HOH	0	-0.008	-0.010	48.591	0.001	0.001	0.000	0.000	0.000	0.000
680	A	911	HOH	0	-0.023	-0.019	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
681	A	912	HOH	0	0.004	0.007	60.553	0.000	0.000	0.000	0.000	0.000	0.000
682	A	913	HOH	0	0.006	-0.001	65.798	0.000	0.000	0.000	0.000	0.000	0.000
683	A	914	HOH	0	0.042	0.020	24.924	0.003	0.003	0.000	0.000	0.000	0.000
684	A	915	HOH	0	-0.013	-0.003	58.304	0.000	0.000	0.000	0.000	0.000	0.000
685	A	916	HOH	0	-0.006	-0.026	29.898	0.000	0.000	0.000	0.000	0.000	0.000
686	A	917	HOH	0	0.010	-0.011	35.137	0.002	0.002	0.000	0.000	0.000	0.000
687	A	918	HOH	0	-0.021	-0.015	60.610	0.000	0.000	0.000	0.000	0.000	0.000
688	A	919	HOH	0	-0.060	-0.044	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	920	HOH	0	-0.026	-0.034	12.431	-0.009	-0.009	0.000	0.000	0.000	0.000
690	A	921	HOH	0	-0.007	-0.009	23.118	-0.004	-0.004	0.000	0.000	0.000	0.000
691	A	922	HOH	0	-0.007	-0.010	30.352	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	923	HOH	0	-0.007	-0.013	29.525	-0.006	-0.006	0.000	0.000	0.000	0.000
693	A	924	HOH	0	-0.003	0.003	41.703	0.002	0.002	0.000	0.000	0.000	0.000
694	A	925	HOH	0	0.010	0.000	44.501	0.001	0.001	0.000	0.000	0.000	0.000
695	A	926	HOH	0	0.003	-0.007	63.096	0.000	0.000	0.000	0.000	0.000	0.000
696	A	927	HOH	0	-0.008	-0.006	51.082	0.000	0.000	0.000	0.000	0.000	0.000
697	A	928	HOH	0	0.003	-0.004	56.212	0.001	0.001	0.000	0.000	0.000	0.000
698	A	929	HOH	0	-0.030	-0.028	37.064	0.000	0.000	0.000	0.000	0.000	0.000
699	A	930	HOH	0	-0.046	-0.044	54.204	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	931	HOH	0	-0.027	-0.019	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	932	HOH	0	-0.011	-0.024	27.934	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	933	HOH	0	0.011	0.001	41.808	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	934	HOH	0	-0.013	-0.019	34.343	0.001	0.001	0.000	0.000	0.000	0.000
704	A	935	HOH	0	0.000	-0.014	19.756	-0.006	-0.006	0.000	0.000	0.000	0.000
705	A	936	HOH	0	0.017	0.005	27.025	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	937	HOH	0	-0.014	-0.005	21.417	-0.011	-0.011	0.000	0.000	0.000	0.000
707	A	938	HOH	0	-0.012	-0.010	26.621	-0.006	-0.006	0.000	0.000	0.000	0.000
708	A	939	HOH	0	0.027	0.005	52.627	0.000	0.000	0.000	0.000	0.000	0.000
709	A	940	HOH	0	0.020	0.019	52.051	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	941	HOH	0	-0.026	-0.035	39.242	0.000	0.000	0.000	0.000	0.000	0.000
711	A	942	HOH	0	-0.028	-0.029	59.027	-0.001	-0.001	0.000	0.000	0.000	0.000
712	A	943	HOH	0	-0.004	-0.021	15.439	0.009	0.009	0.000	0.000	0.000	0.000
713	A	945	HOH	0	-0.014	-0.012	38.974	0.001	0.001	0.000	0.000	0.000	0.000
714	A	947	HOH	0	-0.028	-0.023	21.148	-0.006	-0.006	0.000	0.000	0.000	0.000
715	A	948	HOH	0	-0.002	-0.008	26.900	0.000	0.000	0.000	0.000	0.000	0.000
716	A	949	HOH	0	0.027	0.011	47.908	0.000	0.000	0.000	0.000	0.000	0.000
717	A	950	HOH	0	0.020	0.012	27.380	-0.004	-0.004	0.000	0.000	0.000	0.000
718	A	951	HOH	0	0.013	0.001	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	952	HOH	0	-0.014	-0.014	51.591	0.001	0.001	0.000	0.000	0.000	0.000
720	A	954	HOH	0	0.021	0.006	41.673	-0.001	-0.001	0.000	0.000	0.000	0.000
721	A	955	HOH	0	0.032	0.015	46.300	0.000	0.000	0.000	0.000	0.000	0.000
722	A	957	HOH	0	-0.006	-0.014	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	958	HOH	0	-0.030	-0.028	35.270	0.000	0.000	0.000	0.000	0.000	0.000
724	A	959	HOH	0	0.008	0.007	19.239	-0.022	-0.022	0.000	0.000	0.000	0.000
725	A	960	HOH	0	0.003	-0.003	34.248	0.002	0.002	0.000	0.000	0.000	0.000
726	A	961	HOH	0	-0.042	-0.028	45.158	0.001	0.001	0.000	0.000	0.000	0.000
727	A	962	HOH	0	0.011	-0.005	43.169	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	963	HOH	0	0.009	-0.004	17.535	-0.007	-0.007	0.000	0.000	0.000	0.000
729	A	964	HOH	0	-0.044	-0.027	38.448	0.001	0.001	0.000	0.000	0.000	0.000
730	A	965	HOH	0	-0.004	-0.012	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	966	HOH	0	-0.014	-0.011	52.987	0.000	0.000	0.000	0.000	0.000	0.000
732	A	967	HOH	0	0.025	0.015	64.386	0.000	0.000	0.000	0.000	0.000	0.000
733	A	968	HOH	0	0.015	0.002	38.665	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	969	HOH	0	-0.005	-0.011	22.172	0.001	0.001	0.000	0.000	0.000	0.000
735	A	970	HOH	0	-0.013	-0.018	41.418	0.001	0.001	0.000	0.000	0.000	0.000
736	A	971	HOH	0	-0.001	-0.002	64.632	0.000	0.000	0.000	0.000	0.000	0.000
737	A	972	HOH	0	-0.021	-0.023	53.775	0.000	0.000	0.000	0.000	0.000	0.000
738	A	973	HOH	0	0.022	0.010	21.069	-0.015	-0.015	0.000	0.000	0.000	0.000
739	A	974	HOH	0	-0.002	-0.005	46.066	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	975	HOH	0	0.003	-0.015	69.708	0.000	0.000	0.000	0.000	0.000	0.000
741	A	976	HOH	0	0.022	0.014	19.774	0.007	0.007	0.000	0.000	0.000	0.000
742	A	977	HOH	0	0.006	-0.022	24.549	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	978	HOH	0	0.036	0.009	57.888	0.000	0.000	0.000	0.000	0.000	0.000
744	A	979	HOH	0	-0.004	-0.007	30.982	-0.002	-0.002	0.000	0.000	0.000	0.000
745	A	980	HOH	0	-0.048	-0.041	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
746	A	981	HOH	0	-0.015	-0.014	26.041	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	982	HOH	0	-0.041	-0.037	54.465	0.000	0.000	0.000	0.000	0.000	0.000
748	A	983	HOH	0	-0.019	-0.023	64.605	0.000	0.000	0.000	0.000	0.000	0.000
749	A	984	HOH	0	-0.026	-0.025	38.187	0.001	0.001	0.000	0.000	0.000	0.000
750	A	985	HOH	0	-0.009	-0.021	43.072	0.000	0.000	0.000	0.000	0.000	0.000
751	A	986	HOH	0	-0.026	-0.026	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	987	HOH	0	0.004	-0.011	63.264	0.000	0.000	0.000	0.000	0.000	0.000
753	A	988	HOH	0	-0.004	-0.015	23.842	-0.009	-0.009	0.000	0.000	0.000	0.000
754	A	989	HOH	0	0.005	-0.001	62.846	0.000	0.000	0.000	0.000	0.000	0.000
755	A	990	HOH	0	-0.006	-0.017	24.302	0.005	0.005	0.000	0.000	0.000	0.000
756	A	991	HOH	0	-0.022	-0.026	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
757	A	992	HOH	0	-0.002	0.000	47.630	0.000	0.000	0.000	0.000	0.000	0.000
758	A	993	HOH	0	-0.017	-0.016	32.327	-0.003	-0.003	0.000	0.000	0.000	0.000
759	A	994	HOH	0	-0.019	-0.021	31.628	0.001	0.001	0.000	0.000	0.000	0.000
760	A	995	HOH	0	-0.007	-0.005	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	996	HOH	0	0.008	0.004	18.917	-0.020	-0.020	0.000	0.000	0.000	0.000
762	A	997	HOH	0	0.016	-0.005	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
763	A	998	HOH	0	0.005	-0.009	58.776	0.000	0.000	0.000	0.000	0.000	0.000
764	A	999	HOH	0	-0.010	-0.013	23.302	-0.005	-0.005	0.000	0.000	0.000	0.000
765	A	1000	HOH	0	-0.009	-0.011	42.997	0.000	0.000	0.000	0.000	0.000	0.000
766	A	1001	HOH	0	-0.025	-0.020	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
767	A	1002	HOH	0	-0.018	-0.020	22.770	0.006	0.006	0.000	0.000	0.000	0.000

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