FMO DATABASE

FMODB ID: 1J1YZ

Calculation Name: 5RLH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(trifluoromethoxy)benzoic acid

ligand 3-letter code: K2P

PDB ID: 5RLH

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:

Apendix: None

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	775
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13369917.206484
FMO2-HF: Nuclear repulsion	13126927.868598
FMO2-HF: Total energy	-242989.337886
FMO2-MP2: Total energy	-243680.229991

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.
-12.894	-13.77	13.492	-5.536	-7.078	-0.034

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 : -0.023 / q_NPA : -0.024

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	0.039	0.025	3.843	0.641	1.935	-0.014	-0.576	-0.704	0.001
4	A	4	ALA	0	-0.003	-0.008	5.835	-0.849	-0.828	-0.001	-0.002	-0.018	0.000
5	A	5	CYM	-1	-0.787	-0.743	9.464	0.619	0.619	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.007	-0.019	10.936	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.005	-0.031	13.350	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.088	-0.100	15.367	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.002	0.001	13.517	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	-0.003	13.177	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.013	0.004	9.623	0.104	0.104	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.035	-0.021	8.176	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.008	0.011	4.116	0.331	0.376	-0.001	-0.018	-0.026	0.000
14	A	14	LEU	0	-0.018	-0.009	4.939	0.019	0.092	-0.001	-0.003	-0.069	0.000
15	A	15	ARG	1	0.935	0.981	3.671	-1.323	-0.878	0.025	-0.123	-0.346	-0.001
16	A	16	CYS	0	-0.079	0.009	7.471	-0.232	-0.232	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.034	-0.014	10.512	0.085	0.085	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.009	-0.007	11.249	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.071	-0.016	12.685	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.009	0.016	13.099	0.054	0.054	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.763	0.853	12.513	-0.509	-0.509	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.874	0.957	8.125	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.013	0.022	7.921	0.367	0.367	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.038	0.010	2.515	-2.716	-2.381	2.364	-0.754	-1.945	0.012
25	A	25	LEU	0	-0.033	-0.021	7.823	-0.220	-0.220	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.034	-0.005	10.090	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.019	-0.008	12.357	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.862	0.926	14.523	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.046	0.008	14.854	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.030	-0.007	11.930	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.028	0.028	14.598	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.789	-0.902	17.889	0.122	0.122	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.818	0.919	14.784	-0.268	-0.268	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.008	-0.001	15.542	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.029	-0.014	18.349	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.038	-0.019	21.369	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.034	-0.019	19.643	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.022	0.017	21.666	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.031	-0.005	16.266	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.947	17.406	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.001	0.025	12.298	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	-0.004	10.379	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.030	-0.020	7.081	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.052	0.015	5.334	0.078	0.078	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.015	0.003	3.131	-0.428	0.048	0.035	-0.095	-0.415	0.000
46	A	46	ASN	0	0.042	0.034	4.544	0.022	0.088	-0.001	-0.007	-0.058	0.000
47	A	47	PRO	0	-0.014	-0.012	8.281	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.059	-0.040	10.318	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.036	0.006	13.155	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.753	-0.748	15.927	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.010	0.003	14.649	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.019	18.481	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.010	-0.014	22.071	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.016	-0.003	23.179	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.065	-0.040	22.302	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.929	21.409	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.031	0.023	20.845	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.013	-0.034	16.730	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.819	-0.879	16.810	0.076	0.076	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.055	0.008	14.838	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.061	-0.064	17.499	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.096	-0.036	21.017	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.006	0.007	16.703	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.022	-0.020	20.055	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.011	0.010	15.591	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.000	-0.010	18.774	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.012	0.005	19.904	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.015	-0.022	15.206	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.029	0.001	14.539	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.018	-0.033	10.266	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.055	0.020	17.031	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.083	-0.079	20.439	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.979	0.968	22.786	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.035	-0.027	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.051	0.019	24.040	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.863	0.979	23.648	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.035	0.040	23.235	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.022	0.012	26.242	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.001	0.002	25.082	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.036	-0.039	22.726	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.012	0.008	20.818	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.008	0.010	20.851	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.002	0.001	15.050	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.059	-0.018	18.009	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.061	0.013	19.847	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.006	0.000	21.544	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.015	0.027	22.153	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.038	-0.045	17.661	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.039	0.031	13.788	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.022	-0.016	13.851	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.091	0.043	11.458	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.003	0.002	8.608	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.009	-0.019	8.526	0.088	0.088	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.952	0.985	13.704	0.065	0.065	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.015	0.029	16.124	0.020	0.020	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.038	-0.008	22.463	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.009	0.020	18.984	0.018	0.018	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.045	0.006	21.436	0.013	0.013	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.778	-0.864	23.326	0.167	0.167	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.006	-0.009	14.164	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.032	0.011	19.539	0.036	0.036	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.039	0.034	20.869	0.000	0.000	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.009	0.019	19.427	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.019	-0.020	17.379	0.006	0.006	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.043	-0.026	18.824	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.021	0.042	21.612	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.730	-0.805	23.384	0.131	0.131	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.027	-0.024	21.401	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.024	0.007	26.987	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.025	-0.012	29.689	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.023	0.007	30.774	0.008	0.008	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.023	0.001	31.591	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.761	-0.845	26.604	0.141	0.141	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.016	-0.022	26.793	0.018	0.018	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.007	0.015	28.697	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.040	0.044	24.939	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.022	-0.012	24.269	0.011	0.011	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.024	-0.024	24.887	0.018	0.018	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.024	-0.022	27.503	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.028	0.028	23.285	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.018	0.006	20.687	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.681	-0.817	21.373	0.233	0.233	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.887	0.947	14.043	-0.426	-0.426	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.014	0.002	17.605	0.043	0.043	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.851	0.947	19.624	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.009	0.010	16.981	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.038	0.018	14.078	0.020	0.020	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.021	0.003	16.799	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.005	-0.002	20.118	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.777	-0.870	13.280	0.684	0.684	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.020	-0.023	17.086	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.054	0.017	18.175	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.936	0.977	19.902	-0.213	-0.213	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.011	-0.004	16.906	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.005	0.000	18.968	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.705	-0.787	21.800	0.146	0.146	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.789	-0.861	21.028	0.122	0.122	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.017	-0.012	19.587	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.004	0.010	22.662	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.813	0.900	25.526	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.022	-0.009	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.058	-0.022	26.816	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.044	-0.034	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.014	0.001	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.004	-0.012	32.750	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.024	-0.005	36.163	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.018	-0.009	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.009	0.008	41.408	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.833	0.900	44.200	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.846	-0.918	47.357	0.019	0.019	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.009	-0.012	47.633	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.041	0.001	50.284	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.012	-0.024	52.137	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.798	-0.872	50.382	0.025	0.025	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.816	0.891	48.669	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.873	-0.935	49.631	0.027	0.027	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.059	-0.012	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.050	0.027	48.362	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.025	-0.012	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.000	0.002	44.014	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.019	-0.018	37.471	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.792	-0.866	35.217	0.039	0.039	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.006	0.001	39.405	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.006	-0.004	38.521	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.876	0.936	31.918	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.011	0.001	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.977	0.982	36.331	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.010	0.019	34.727	0.001	0.001	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.051	-0.017	36.103	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.019	-0.014	38.472	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.040	0.001	38.352	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.795	0.873	38.626	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.022	0.004	35.791	0.000	0.000	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.011	0.015	32.825	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.013	0.009	32.565	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.000	0.007	32.265	0.005	0.005	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.005	-0.003	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.026	0.007	32.903	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.102	-0.082	29.140	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.055	0.088	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.068	0.001	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.053	-0.050	30.240	0.003	0.003	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.038	0.010	34.197	0.000	0.000	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.047	0.029	34.589	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.894	-0.951	31.084	0.068	0.068	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.014	0.054	35.039	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.038	-0.015	36.921	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.011	0.002	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.836	-0.917	42.068	0.049	0.049	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.796	0.887	44.381	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.025	0.033	48.174	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.016	-0.002	55.783	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.070	-0.046	50.351	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.031	0.025	50.863	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.031	0.002	45.022	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.027	0.011	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.041	-0.036	43.565	0.003	0.003	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.911	0.946	42.038	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.051	0.000	40.257	0.003	0.003	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.085	-0.064	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.027	0.024	37.277	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	-0.006	-0.015	40.142	0.000	0.000	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.007	-0.005	42.040	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.968	0.985	44.118	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.011	-0.004	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.009	0.007	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.009	-0.009	43.855	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.031	-0.009	43.665	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.834	-0.921	39.800	0.021	0.021	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.034	-0.025	32.623	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.010	-0.008	35.474	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.019	-0.003	29.396	0.000	0.000	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.033	-0.014	29.987	0.001	0.001	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.013	0.000	27.344	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.042	-0.023	23.553	0.009	0.009	0.000	0.000	0.000	0.000
216	A	230	HIS	0	0.001	0.001	22.008	0.004	0.004	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.010	0.000	15.807	0.006	0.006	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.034	0.001	16.436	0.003	0.003	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.027	0.016	14.338	0.060	0.060	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.036	0.027	10.397	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.062	-0.009	13.154	-0.084	-0.084	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.019	-0.005	13.805	0.067	0.067	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.026	0.027	15.136	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.026	0.032	18.809	0.015	0.015	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.038	-0.033	21.121	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.003	0.008	23.971	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.026	0.026	24.372	0.016	0.016	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.002	-0.011	24.443	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.023	0.006	27.456	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.811	-0.868	29.279	0.097	0.097	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.007	0.014	33.204	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.104	-0.081	32.436	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.045	0.009	38.765	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.921	0.962	37.976	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.017	0.015	40.930	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.011	-0.001	36.225	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.010	0.006	37.018	0.004	0.004	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.003	0.009	37.504	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.002	-0.015	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.007	0.013	44.164	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.008	0.006	46.697	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.004	-0.015	50.129	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.039	-0.005	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.016	0.001	49.792	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.061	0.011	53.008	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.851	-0.929	54.198	0.029	0.029	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.769	-0.847	53.600	0.034	0.034	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.041	-0.012	48.931	0.002	0.002	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.072	0.037	50.909	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.018	-0.019	52.687	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.050	-0.020	47.251	0.002	0.002	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.043	0.035	47.446	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.028	0.016	47.665	0.001	0.001	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.020	-0.027	44.707	0.002	0.002	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.012	-0.001	43.332	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.008	0.026	42.939	0.001	0.001	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.910	0.961	40.979	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.020	-0.001	38.008	0.003	0.003	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.056	0.028	38.121	0.004	0.004	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.074	-0.040	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.027	-0.004	36.365	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.835	0.952	28.546	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.009	-0.011	30.101	0.002	0.002	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.007	0.010	33.452	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.022	-0.027	34.820	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.005	-0.006	37.292	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.005	0.003	40.017	0.003	0.003	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.023	-0.010	41.959	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.000	0.023	44.199	0.001	0.001	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.011	0.005	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.045	0.025	47.584	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.047	-0.029	47.088	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.018	0.020	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.891	0.966	41.362	-0.062	-0.062	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.060	0.021	43.224	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.026	-0.004	44.279	0.001	0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.017	0.010	41.419	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.035	0.005	40.494	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.032	-0.003	42.115	0.000	0.000	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.071	0.026	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.037	-0.006	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.021	-0.012	42.100	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.025	-0.005	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.002	-0.003	44.906	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.004	-0.033	41.792	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.047	0.038	42.990	0.002	0.002	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.033	0.032	42.790	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.046	0.002	38.744	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.873	0.943	31.286	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.036	-0.016	35.803	0.005	0.005	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.008	0.014	30.947	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.027	-0.034	34.138	0.004	0.004	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.004	-0.025	30.011	0.003	0.003	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.039	0.013	32.400	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.049	-0.003	29.853	0.004	0.004	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.026	0.021	31.514	0.000	0.000	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.071	0.028	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.063	0.043	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.021	0.026	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.049	0.021	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.714	-0.848	37.580	0.051	0.051	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.001	0.012	40.893	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.026	-0.014	37.586	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.045	-0.012	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.846	-0.948	42.491	0.036	0.036	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.754	0.907	44.947	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.029	-0.001	43.204	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.006	0.009	45.317	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.865	0.956	47.563	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.119	-0.093	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.003	0.007	43.311	0.000	0.000	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.010	-0.002	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.072	0.038	45.771	0.002	0.002	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.824	-0.892	45.411	0.030	0.030	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.831	0.920	42.050	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.036	-0.002	40.894	0.004	0.004	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.015	-0.016	37.156	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.852	0.910	35.091	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.007	-0.013	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.033	0.020	33.697	0.006	0.006	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.042	-0.015	29.415	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.054	0.010	29.443	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.939	0.980	27.584	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.020	0.000	31.340	0.006	0.006	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.920	0.980	29.890	-0.081	-0.081	0.000	0.000	0.000	0.000
326	A	340	VAL	0	0.002	-0.003	34.983	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.924	-0.957	38.089	0.038	0.038	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.056	-0.029	38.504	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.038	-0.021	40.594	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.884	-0.936	41.294	0.036	0.036	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.876	0.951	43.945	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.033	-0.013	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.911	0.951	39.896	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.041	0.025	36.909	0.003	0.003	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.050	-0.022	33.549	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.020	-0.019	34.545	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.022	-0.022	29.737	0.001	0.001	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.007	-0.002	32.184	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.740	-0.782	35.036	0.032	0.032	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.062	-0.052	36.972	0.002	0.002	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.017	-0.030	37.933	0.003	0.003	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.010	0.004	32.963	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.039	0.011	35.227	0.005	0.005	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.019	-0.011	30.128	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.006	0.006	30.961	0.005	0.005	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.053	0.016	25.572	0.002	0.002	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.019	-0.010	25.088	0.019	0.019	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.046	-0.010	25.251	0.002	0.002	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.003	0.013	25.930	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.015	25.171	0.010	0.010	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.828	-0.901	19.889	0.168	0.168	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.017	-0.012	24.244	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.022	0.019	26.543	0.009	0.009	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.015	-0.002	28.729	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.742	-0.842	31.950	0.058	0.058	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.013	-0.029	34.540	0.002	0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.016	0.025	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.010	-0.003	33.021	0.001	0.001	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.012	-0.004	28.079	0.002	0.002	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.727	-0.809	33.502	0.068	0.068	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.765	-0.829	34.859	0.078	0.078	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.024	0.012	31.187	0.005	0.005	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.022	0.016	33.171	0.007	0.007	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.053	-0.003	33.731	0.004	0.004	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.008	0.013	29.187	0.005	0.005	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.022	-0.007	25.799	0.005	0.005	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.063	-0.012	23.721	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.003	-0.017	17.242	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.754	-0.832	22.273	0.161	0.161	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.051	-0.007	25.056	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.027	0.020	19.558	0.003	0.003	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.014	-0.010	20.509	0.004	0.004	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.012	0.005	21.906	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.044	-0.013	22.840	-0.025	-0.025	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.032	-0.004	18.820	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.844	0.924	20.647	-0.167	-0.167	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.016	0.021	22.940	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.842	0.929	19.638	-0.181	-0.181	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.006	-0.003	26.087	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.757	0.881	29.568	-0.051	-0.051	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.774	0.875	32.206	-0.070	-0.070	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.005	-0.003	26.369	0.000	0.000	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.012	-0.001	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.007	-0.002	28.263	0.001	0.001	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.014	-0.001	34.921	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.040	0.007	37.053	0.004	0.004	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.703	-0.825	38.817	0.061	0.061	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.026	0.020	37.681	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.033	0.028	39.107	0.001	0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.065	-0.045	40.762	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.007	0.006	39.031	0.003	0.003	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.015	0.032	33.987	0.002	0.002	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.022	0.003	30.847	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.015	0.008	32.475	0.002	0.002	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.803	0.888	28.648	-0.125	-0.125	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.016	-0.037	28.993	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.005	0.013	25.321	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.070	-0.003	29.918	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.002	0.003	32.221	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.857	0.957	32.169	-0.099	-0.099	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.086	0.039	35.159	0.006	0.006	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.015	0.007	37.127	0.001	0.001	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.002	0.001	31.926	0.001	0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.749	-0.856	35.672	0.072	0.072	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.051	0.013	35.584	0.007	0.007	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.861	-0.881	35.270	0.097	0.097	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.004	-0.011	31.777	0.009	0.009	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.031	0.020	31.056	0.008	0.008	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.045	0.017	28.743	0.008	0.008	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.043	-0.002	26.199	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.026	0.024	29.260	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.064	-0.025	32.141	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.868	0.926	30.750	-0.119	-0.119	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.028	0.011	31.530	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.014	-0.010	34.702	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.880	0.939	37.147	-0.080	-0.080	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.059	-0.032	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.013	-0.006	35.967	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.029	0.043	39.160	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.047	-0.023	39.216	0.004	0.004	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.800	-0.863	37.672	0.077	0.077	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.040	-0.005	40.118	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.044	0.016	42.847	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.046	-0.006	45.333	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.074	0.022	47.792	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.033	-0.006	50.764	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.017	0.017	51.447	0.000	0.000	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.964	0.963	52.865	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.839	0.935	47.725	-0.047	-0.047	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.042	-0.020	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.069	0.069	55.667	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.050	0.010	57.961	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.765	-0.875	58.939	0.031	0.031	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.019	0.016	53.730	0.001	0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.030	-0.023	53.873	0.002	0.002	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.824	-0.914	54.592	0.036	0.036	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.039	-0.007	53.996	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.022	0.007	49.982	0.001	0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.057	-0.041	50.591	0.003	0.003	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.028	0.027	51.725	0.001	0.001	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.044	-0.004	49.280	0.001	0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.030	-0.022	45.742	0.002	0.002	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.051	-0.046	44.982	0.002	0.002	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.794	-0.889	48.505	0.047	0.047	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.037	-0.015	50.579	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.854	0.917	49.472	-0.048	-0.048	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.052	-0.002	49.856	0.000	0.000	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.884	0.951	52.175	-0.040	-0.040	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.006	-0.005	55.077	0.001	0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	-0.024	-0.005	56.959	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.840	0.922	57.483	-0.034	-0.034	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.768	-0.876	60.445	0.027	0.027	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.816	0.903	61.921	-0.030	-0.030	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.047	-0.029	61.855	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.019	0.024	64.069	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	0.003	0.031	63.383	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.042	0.016	60.012	0.001	0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.054	0.018	61.306	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.805	0.905	60.206	-0.030	-0.030	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.013	0.002	60.666	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.013	0.007	58.730	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.044	0.006	60.217	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.867	0.935	57.348	-0.033	-0.033	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.029	0.043	58.148	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.000	-0.005	58.246	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	ILE	0	0.007	0.026	52.025	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.018	-0.006	53.994	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.027	-0.005	48.617	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.735	-0.815	47.395	0.038	0.038	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.022	0.007	42.665	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	-0.023	-0.017	42.693	0.001	0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.068	-0.012	44.405	0.001	0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.040	0.018	45.760	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.038	-0.028	49.259	0.000	0.000	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.000	-0.029	52.622	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.966	0.971	55.595	-0.029	-0.029	0.000	0.000	0.000	0.000
477	A	491	PRO	0	-0.007	0.002	58.546	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.049	0.022	55.796	0.000	0.000	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.023	-0.005	55.159	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.017	-0.010	59.263	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.041	0.020	62.039	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.003	-0.001	58.577	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.880	0.933	61.983	-0.024	-0.024	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.819	-0.892	64.124	0.021	0.021	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.021	0.015	63.497	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.022	0.002	61.297	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.099	-0.045	65.726	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.874	0.919	69.028	-0.022	-0.022	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.070	-0.015	66.518	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.067	0.032	66.380	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.007	0.008	66.321	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.031	-0.035	59.910	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.929	0.963	61.522	-0.021	-0.021	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.858	0.940	60.006	-0.027	-0.027	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.018	0.002	57.879	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.013	-0.003	51.204	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.002	0.001	52.485	0.000	0.000	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.014	-0.027	48.557	0.002	0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.003	-0.015	49.264	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.003	-0.005	46.062	0.002	0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	-0.022	0.001	44.989	0.004	0.004	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.034	-0.001	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.016	-0.008	46.401	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.055	0.031	48.855	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.002	0.013	47.554	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.010	0.010	49.346	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.009	-0.010	51.280	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.019	0.009	54.219	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.025	0.004	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.941	0.968	55.107	-0.026	-0.026	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.071	-0.044	57.451	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.030	-0.010	57.620	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.009	0.014	58.369	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.032	-0.001	56.792	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	-0.003	0.008	52.705	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.029	0.004	49.091	0.001	0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.038	-0.025	46.022	0.002	0.002	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.006	0.040	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.039	0.012	44.815	0.000	0.000	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.731	-0.814	39.603	0.070	0.070	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.006	-0.005	41.144	0.001	0.001	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.025	-0.010	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.030	0.013	38.355	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.034	0.024	42.473	0.001	0.001	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.016	0.003	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.842	-0.893	47.006	0.040	0.040	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.024	-0.010	48.096	0.000	0.000	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.839	-0.889	53.856	0.031	0.031	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.022	-0.030	57.379	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.001	0.007	52.884	0.001	0.001	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.026	0.012	55.458	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.032	0.004	49.485	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.016	0.029	53.426	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.082	0.027	50.580	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.057	-0.027	50.791	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.028	0.019	49.374	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.822	-0.872	51.438	0.037	0.037	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.023	0.022	46.049	0.001	0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.109	0.040	43.622	0.000	0.000	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.016	0.014	41.793	0.004	0.004	0.000	0.000	0.000	0.000
541	A	555	SER	0	0.005	-0.010	43.900	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.022	0.017	47.172	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.058	0.063	41.193	0.000	0.000	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.064	0.025	44.620	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.008	0.011	40.086	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.797	0.885	39.919	-0.067	-0.067	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.021	-0.008	44.541	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.024	-0.016	44.978	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.036	0.015	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.003	0.004	46.371	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.023	-0.002	48.969	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.034	-0.036	48.573	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.831	0.913	45.745	-0.051	-0.051	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.014	0.014	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.845	0.916	53.933	-0.034	-0.034	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.024	-0.016	56.582	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.066	0.042	59.413	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.029	-0.023	54.250	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.028	0.041	58.238	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.058	-0.011	55.698	0.002	0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.010	0.011	57.137	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.047	-0.020	53.362	0.002	0.002	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.037	0.008	53.997	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.770	-0.878	52.907	0.041	0.041	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.823	0.917	55.023	-0.031	-0.031	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.727	-0.817	52.675	0.043	0.043	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.021	-0.019	49.883	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.031	-0.019	54.472	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.770	-0.866	57.902	0.031	0.031	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.817	0.913	52.015	-0.045	-0.045	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.036	0.007	55.239	0.000	0.000	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.003	0.028	57.973	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.037	-0.041	56.196	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.064	0.036	62.172	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.008	-0.002	64.594	0.001	0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.038	-0.022	64.841	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.923	-0.961	66.773	0.023	0.023	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.977	-0.981	67.472	0.024	0.024	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.033	-0.042	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.019	-0.020	26.150	-0.008	-0.008	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.018	-0.038	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	804	HOH	0	0.008	0.002	17.506	0.022	0.022	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.006	-0.020	56.179	0.000	0.000	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.031	-0.036	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	807	HOH	0	-0.002	-0.006	42.978	0.000	0.000	0.000	0.000	0.000	0.000
586	A	808	HOH	0	-0.028	-0.028	41.326	0.000	0.000	0.000	0.000	0.000	0.000
587	A	810	HOH	0	0.026	0.008	66.144	0.000	0.000	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.033	-0.024	22.574	-0.008	-0.008	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.005	-0.024	31.126	0.000	0.000	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.053	-0.042	49.842	0.000	0.000	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.029	-0.027	20.090	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.031	-0.033	47.638	0.000	0.000	0.000	0.000	0.000	0.000
593	A	816	HOH	0	0.012	-0.002	27.130	0.004	0.004	0.000	0.000	0.000	0.000
594	A	817	HOH	0	0.009	-0.001	57.195	0.001	0.001	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.037	-0.043	51.058	0.001	0.001	0.000	0.000	0.000	0.000
596	A	819	HOH	0	-0.009	-0.014	55.791	0.000	0.000	0.000	0.000	0.000	0.000
597	A	820	HOH	0	0.032	0.022	42.477	0.001	0.001	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.034	-0.034	28.294	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	822	HOH	0	0.009	-0.008	38.094	0.001	0.001	0.000	0.000	0.000	0.000
600	A	823	HOH	0	-0.013	-0.018	26.055	-0.006	-0.006	0.000	0.000	0.000	0.000
601	A	824	HOH	0	0.017	0.016	31.196	0.000	0.000	0.000	0.000	0.000	0.000
602	A	825	HOH	0	0.006	-0.017	27.051	0.002	0.002	0.000	0.000	0.000	0.000
603	A	826	HOH	0	-0.009	-0.009	27.933	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.002	-0.016	41.238	0.000	0.000	0.000	0.000	0.000	0.000
605	A	828	HOH	0	0.005	0.005	16.069	0.003	0.003	0.000	0.000	0.000	0.000
606	A	829	HOH	0	0.008	-0.005	21.767	0.006	0.006	0.000	0.000	0.000	0.000
607	A	830	HOH	0	0.004	-0.009	31.469	0.001	0.001	0.000	0.000	0.000	0.000
608	A	832	HOH	0	-0.030	-0.024	54.156	0.000	0.000	0.000	0.000	0.000	0.000
609	A	833	HOH	0	-0.007	-0.019	48.970	0.000	0.000	0.000	0.000	0.000	0.000
610	A	835	HOH	0	0.024	0.008	65.104	0.000	0.000	0.000	0.000	0.000	0.000
611	A	836	HOH	0	-0.022	-0.013	35.851	0.001	0.001	0.000	0.000	0.000	0.000
612	A	837	HOH	0	-0.019	-0.032	27.707	-0.005	-0.005	0.000	0.000	0.000	0.000
613	A	839	HOH	0	-0.026	-0.020	54.079	0.000	0.000	0.000	0.000	0.000	0.000
614	A	840	HOH	0	0.005	-0.002	52.234	0.001	0.001	0.000	0.000	0.000	0.000
615	A	841	HOH	0	0.008	0.003	54.524	0.000	0.000	0.000	0.000	0.000	0.000
616	A	842	HOH	0	-0.011	-0.008	29.779	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	843	HOH	0	-0.026	-0.036	14.479	0.010	0.010	0.000	0.000	0.000	0.000
618	A	844	HOH	0	-0.032	-0.024	57.307	0.000	0.000	0.000	0.000	0.000	0.000
619	A	845	HOH	0	-0.006	-0.016	56.901	0.000	0.000	0.000	0.000	0.000	0.000
620	A	846	HOH	0	-0.051	-0.045	64.137	0.000	0.000	0.000	0.000	0.000	0.000
621	A	847	HOH	0	-0.011	-0.003	27.147	-0.005	-0.005	0.000	0.000	0.000	0.000
622	A	848	HOH	0	-0.016	-0.028	62.856	0.000	0.000	0.000	0.000	0.000	0.000
623	A	849	HOH	0	-0.014	-0.020	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	850	HOH	0	-0.009	-0.007	60.806	0.000	0.000	0.000	0.000	0.000	0.000
625	A	851	HOH	0	-0.004	-0.006	39.303	0.001	0.001	0.000	0.000	0.000	0.000
626	A	852	HOH	0	-0.020	-0.019	49.972	0.001	0.001	0.000	0.000	0.000	0.000
627	A	853	HOH	0	0.014	0.004	44.719	0.001	0.001	0.000	0.000	0.000	0.000
628	A	854	HOH	0	-0.038	-0.039	36.843	0.003	0.003	0.000	0.000	0.000	0.000
629	A	855	HOH	0	-0.029	-0.038	39.775	0.000	0.000	0.000	0.000	0.000	0.000
630	A	856	HOH	0	0.010	-0.006	33.643	0.002	0.002	0.000	0.000	0.000	0.000
631	A	857	HOH	0	0.040	0.025	19.964	0.002	0.002	0.000	0.000	0.000	0.000
632	A	858	HOH	0	-0.022	-0.020	49.152	0.001	0.001	0.000	0.000	0.000	0.000
633	A	859	HOH	0	0.010	0.001	47.791	0.000	0.000	0.000	0.000	0.000	0.000
634	A	860	HOH	0	-0.037	-0.044	35.490	0.003	0.003	0.000	0.000	0.000	0.000
635	A	861	HOH	0	-0.001	-0.010	44.068	0.001	0.001	0.000	0.000	0.000	0.000
636	A	862	HOH	0	-0.016	-0.009	46.333	0.000	0.000	0.000	0.000	0.000	0.000
637	A	863	HOH	0	-0.008	-0.018	20.025	0.005	0.005	0.000	0.000	0.000	0.000
638	A	864	HOH	0	0.005	-0.010	27.841	0.001	0.001	0.000	0.000	0.000	0.000
639	A	865	HOH	0	0.018	0.011	58.418	0.000	0.000	0.000	0.000	0.000	0.000
640	A	866	HOH	0	0.010	0.008	47.980	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	867	HOH	0	-0.037	-0.026	23.296	-0.006	-0.006	0.000	0.000	0.000	0.000
642	A	868	HOH	0	-0.026	-0.020	50.511	0.000	0.000	0.000	0.000	0.000	0.000
643	A	869	HOH	0	0.021	0.008	67.459	0.000	0.000	0.000	0.000	0.000	0.000
644	A	870	HOH	0	0.015	0.003	17.864	0.011	0.011	0.000	0.000	0.000	0.000
645	A	871	HOH	0	0.001	-0.006	42.485	0.001	0.001	0.000	0.000	0.000	0.000
646	A	872	HOH	0	-0.005	-0.010	61.616	0.000	0.000	0.000	0.000	0.000	0.000
647	A	873	HOH	0	-0.042	-0.047	24.399	0.007	0.007	0.000	0.000	0.000	0.000
648	A	874	HOH	0	-0.005	-0.014	41.433	0.000	0.000	0.000	0.000	0.000	0.000
649	A	875	HOH	0	-0.005	-0.004	37.004	0.000	0.000	0.000	0.000	0.000	0.000
650	A	876	HOH	0	-0.023	-0.028	55.158	0.000	0.000	0.000	0.000	0.000	0.000
651	A	877	HOH	0	-0.013	-0.010	23.578	0.004	0.004	0.000	0.000	0.000	0.000
652	A	878	HOH	0	0.024	0.015	1.993	-4.127	-6.386	6.313	-2.304	-1.750	-0.022
653	A	879	HOH	0	0.058	0.039	33.956	0.001	0.001	0.000	0.000	0.000	0.000
654	A	880	HOH	0	0.031	0.002	40.767	0.000	0.000	0.000	0.000	0.000	0.000
655	A	881	HOH	0	-0.008	-0.026	30.204	-0.002	-0.002	0.000	0.000	0.000	0.000
656	A	882	HOH	0	-0.014	-0.012	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	883	HOH	0	-0.040	-0.030	30.435	-0.004	-0.004	0.000	0.000	0.000	0.000
658	A	884	HOH	0	-0.001	-0.007	55.291	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	885	HOH	0	0.003	-0.013	15.498	0.026	0.026	0.000	0.000	0.000	0.000
660	A	886	HOH	0	-0.059	-0.042	39.862	0.001	0.001	0.000	0.000	0.000	0.000
661	A	887	HOH	0	-0.015	-0.015	40.715	0.000	0.000	0.000	0.000	0.000	0.000
662	A	888	HOH	0	-0.008	-0.014	56.324	0.000	0.000	0.000	0.000	0.000	0.000
663	A	889	HOH	0	-0.036	-0.024	25.541	-0.004	-0.004	0.000	0.000	0.000	0.000
664	A	890	HOH	0	0.038	0.021	34.923	0.001	0.001	0.000	0.000	0.000	0.000
665	A	891	HOH	0	0.022	0.016	62.769	0.000	0.000	0.000	0.000	0.000	0.000
666	A	892	HOH	0	-0.004	-0.010	20.818	0.007	0.007	0.000	0.000	0.000	0.000
667	A	893	HOH	0	-0.018	-0.014	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	894	HOH	0	0.025	0.007	63.302	0.000	0.000	0.000	0.000	0.000	0.000
669	A	895	HOH	0	-0.028	-0.024	65.798	0.000	0.000	0.000	0.000	0.000	0.000
670	A	896	HOH	0	0.000	-0.009	24.010	0.004	0.004	0.000	0.000	0.000	0.000
671	A	897	HOH	0	-0.007	-0.032	41.002	0.001	0.001	0.000	0.000	0.000	0.000
672	A	898	HOH	0	0.009	0.002	18.415	0.007	0.007	0.000	0.000	0.000	0.000
673	A	900	HOH	0	0.009	0.004	56.710	0.000	0.000	0.000	0.000	0.000	0.000
674	A	901	HOH	0	0.003	-0.008	45.866	0.000	0.000	0.000	0.000	0.000	0.000
675	A	902	HOH	0	0.022	-0.005	43.051	0.001	0.001	0.000	0.000	0.000	0.000
676	A	903	HOH	0	0.015	0.002	47.180	0.001	0.001	0.000	0.000	0.000	0.000
677	A	904	HOH	0	-0.005	-0.015	39.376	0.001	0.001	0.000	0.000	0.000	0.000
678	A	905	HOH	0	0.014	0.001	38.538	0.001	0.001	0.000	0.000	0.000	0.000
679	A	906	HOH	0	-0.003	-0.013	21.378	0.002	0.002	0.000	0.000	0.000	0.000
680	A	907	HOH	0	-0.041	-0.028	42.570	0.000	0.000	0.000	0.000	0.000	0.000
681	A	908	HOH	0	-0.047	-0.038	41.108	0.000	0.000	0.000	0.000	0.000	0.000
682	A	909	HOH	0	-0.010	-0.010	25.842	0.000	0.000	0.000	0.000	0.000	0.000
683	A	911	HOH	0	-0.013	-0.008	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	912	HOH	0	-0.030	-0.029	28.106	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	913	HOH	0	-0.006	-0.005	18.030	-0.006	-0.006	0.000	0.000	0.000	0.000
686	A	914	HOH	0	-0.012	-0.017	28.589	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	915	HOH	0	-0.022	-0.020	27.624	-0.002	-0.002	0.000	0.000	0.000	0.000
688	A	916	HOH	0	-0.031	-0.027	48.333	0.000	0.000	0.000	0.000	0.000	0.000
689	A	917	HOH	0	-0.029	-0.039	39.082	0.000	0.000	0.000	0.000	0.000	0.000
690	A	918	HOH	0	0.014	0.002	46.648	0.000	0.000	0.000	0.000	0.000	0.000
691	A	919	HOH	0	0.014	0.002	44.302	0.000	0.000	0.000	0.000	0.000	0.000
692	A	920	HOH	0	-0.039	-0.028	20.608	-0.005	-0.005	0.000	0.000	0.000	0.000
693	A	921	HOH	0	0.000	0.001	33.923	0.000	0.000	0.000	0.000	0.000	0.000
694	A	922	HOH	0	-0.048	-0.047	52.703	0.000	0.000	0.000	0.000	0.000	0.000
695	A	923	HOH	0	-0.012	-0.015	24.605	0.001	0.001	0.000	0.000	0.000	0.000
696	A	924	HOH	0	0.029	0.009	52.707	0.001	0.001	0.000	0.000	0.000	0.000
697	A	925	HOH	0	0.065	0.039	43.109	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	926	HOH	0	-0.042	-0.043	23.166	-0.004	-0.004	0.000	0.000	0.000	0.000
699	A	927	HOH	0	0.001	-0.006	61.808	0.000	0.000	0.000	0.000	0.000	0.000
700	A	928	HOH	0	-0.009	-0.016	27.228	-0.003	-0.003	0.000	0.000	0.000	0.000
701	A	929	HOH	0	-0.032	-0.021	17.062	-0.012	-0.012	0.000	0.000	0.000	0.000
702	A	930	HOH	0	-0.033	-0.028	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	931	HOH	0	0.019	-0.003	47.737	0.000	0.000	0.000	0.000	0.000	0.000
704	A	932	HOH	0	0.012	0.003	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	933	HOH	0	0.028	0.019	44.446	0.000	0.000	0.000	0.000	0.000	0.000
706	A	934	HOH	0	0.010	-0.003	18.830	-0.015	-0.015	0.000	0.000	0.000	0.000
707	A	935	HOH	0	0.040	0.021	2.078	-4.094	-5.466	4.773	-1.654	-1.747	-0.024
708	A	936	HOH	0	-0.060	-0.045	42.927	0.000	0.000	0.000	0.000	0.000	0.000
709	A	937	HOH	0	-0.007	-0.002	39.508	0.000	0.000	0.000	0.000	0.000	0.000
710	A	938	HOH	0	-0.016	-0.014	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	939	HOH	0	-0.045	-0.030	22.346	0.003	0.003	0.000	0.000	0.000	0.000
712	A	940	HOH	0	-0.032	-0.030	27.913	0.001	0.001	0.000	0.000	0.000	0.000
713	A	941	HOH	0	-0.015	-0.012	45.476	0.000	0.000	0.000	0.000	0.000	0.000
714	A	942	HOH	0	0.030	0.010	57.663	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	943	HOH	0	-0.019	-0.023	62.128	0.000	0.000	0.000	0.000	0.000	0.000
716	A	944	HOH	0	-0.001	-0.001	42.283	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	945	HOH	0	0.006	0.003	14.074	0.007	0.007	0.000	0.000	0.000	0.000
718	A	946	HOH	0	0.013	-0.005	68.384	0.000	0.000	0.000	0.000	0.000	0.000
719	A	947	HOH	0	0.007	-0.010	15.932	-0.022	-0.022	0.000	0.000	0.000	0.000
720	A	948	HOH	0	-0.059	-0.047	35.046	-0.002	-0.002	0.000	0.000	0.000	0.000
721	A	949	HOH	0	-0.031	-0.042	24.328	0.008	0.008	0.000	0.000	0.000	0.000
722	A	950	HOH	0	-0.023	-0.023	18.320	0.018	0.018	0.000	0.000	0.000	0.000
723	A	951	HOH	0	-0.024	-0.024	37.013	0.001	0.001	0.000	0.000	0.000	0.000
724	A	952	HOH	0	-0.002	-0.001	29.552	0.005	0.005	0.000	0.000	0.000	0.000
725	A	953	HOH	0	-0.004	-0.017	42.866	0.000	0.000	0.000	0.000	0.000	0.000
726	A	954	HOH	0	-0.029	-0.017	51.472	0.000	0.000	0.000	0.000	0.000	0.000
727	A	955	HOH	0	-0.032	-0.032	30.824	-0.003	-0.003	0.000	0.000	0.000	0.000
728	A	956	HOH	0	-0.027	-0.019	37.939	0.000	0.000	0.000	0.000	0.000	0.000
729	A	957	HOH	0	-0.027	-0.032	62.484	0.000	0.000	0.000	0.000	0.000	0.000
730	A	958	HOH	0	-0.047	-0.049	36.782	0.000	0.000	0.000	0.000	0.000	0.000
731	A	959	HOH	0	-0.051	-0.042	41.138	0.000	0.000	0.000	0.000	0.000	0.000
732	A	960	HOH	0	-0.052	-0.034	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
733	A	961	HOH	0	0.021	0.001	24.255	0.006	0.006	0.000	0.000	0.000	0.000
734	A	962	HOH	0	0.011	0.002	52.304	0.000	0.000	0.000	0.000	0.000	0.000
735	A	963	HOH	0	0.014	-0.001	39.685	-0.002	-0.002	0.000	0.000	0.000	0.000
736	A	964	HOH	0	0.012	-0.001	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	965	HOH	0	-0.028	-0.030	26.046	-0.005	-0.005	0.000	0.000	0.000	0.000
738	A	966	HOH	0	-0.039	-0.035	46.775	0.000	0.000	0.000	0.000	0.000	0.000
739	A	967	HOH	0	0.006	0.001	64.472	0.000	0.000	0.000	0.000	0.000	0.000
740	A	968	HOH	0	-0.009	-0.010	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	969	HOH	0	-0.003	-0.009	60.225	0.000	0.000	0.000	0.000	0.000	0.000
742	A	970	HOH	0	-0.003	-0.002	61.450	0.000	0.000	0.000	0.000	0.000	0.000
743	A	971	HOH	0	0.005	0.001	63.381	0.000	0.000	0.000	0.000	0.000	0.000
744	A	972	HOH	0	-0.017	-0.018	33.340	0.003	0.003	0.000	0.000	0.000	0.000
745	A	973	HOH	0	-0.002	0.000	17.557	-0.017	-0.017	0.000	0.000	0.000	0.000
746	A	974	HOH	0	0.024	0.010	44.790	0.001	0.001	0.000	0.000	0.000	0.000
747	A	975	HOH	0	-0.009	-0.009	62.450	0.000	0.000	0.000	0.000	0.000	0.000
748	A	976	HOH	0	-0.005	-0.009	33.611	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	977	HOH	0	-0.013	-0.016	54.439	0.000	0.000	0.000	0.000	0.000	0.000
750	A	978	HOH	0	-0.018	-0.016	23.999	-0.007	-0.007	0.000	0.000	0.000	0.000
751	A	979	HOH	0	-0.016	-0.012	21.849	0.005	0.005	0.000	0.000	0.000	0.000
752	A	980	HOH	0	-0.012	-0.022	40.149	0.001	0.001	0.000	0.000	0.000	0.000
753	A	981	HOH	0	0.036	0.011	25.449	-0.002	-0.002	0.000	0.000	0.000	0.000
754	A	982	HOH	0	-0.021	-0.014	37.858	0.000	0.000	0.000	0.000	0.000	0.000
755	A	983	HOH	0	-0.010	-0.020	53.607	0.000	0.000	0.000	0.000	0.000	0.000
756	A	984	HOH	0	-0.003	-0.013	62.702	0.000	0.000	0.000	0.000	0.000	0.000
757	A	985	HOH	0	0.008	0.000	44.552	0.000	0.000	0.000	0.000	0.000	0.000
758	A	986	HOH	0	-0.015	-0.016	64.226	0.000	0.000	0.000	0.000	0.000	0.000
759	A	987	HOH	0	-0.025	-0.021	45.255	0.000	0.000	0.000	0.000	0.000	0.000
760	A	988	HOH	0	0.027	0.021	48.274	0.001	0.001	0.000	0.000	0.000	0.000
761	A	989	HOH	0	-0.028	-0.027	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
762	A	990	HOH	0	0.007	0.005	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
763	A	991	HOH	0	0.035	0.028	62.712	0.000	0.000	0.000	0.000	0.000	0.000
764	A	992	HOH	0	-0.028	-0.021	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
765	A	993	HOH	0	0.009	0.007	52.443	0.000	0.000	0.000	0.000	0.000	0.000
766	A	994	HOH	0	-0.030	-0.020	29.785	-0.004	-0.004	0.000	0.000	0.000	0.000
767	A	995	HOH	0	-0.024	-0.025	29.156	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	996	HOH	0	0.025	0.018	67.283	0.000	0.000	0.000	0.000	0.000	0.000
769	A	998	HOH	0	0.041	0.026	59.231	0.000	0.000	0.000	0.000	0.000	0.000
770	A	999	HOH	0	-0.011	-0.015	59.459	0.000	0.000	0.000	0.000	0.000	0.000
771	A	1000	HOH	0	-0.013	-0.016	21.387	-0.003	-0.003	0.000	0.000	0.000	0.000
772	A	1001	HOH	0	-0.027	-0.023	50.982	0.000	0.000	0.000	0.000	0.000	0.000
773	A	1002	HOH	0	-0.006	-0.008	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
774	A	1003	HOH	0	-0.018	-0.019	62.883	0.000	0.000	0.000	0.000	0.000	0.000
775	A	1004	HOH	0	-0.034	-0.030	35.306	0.002	0.002	0.000	0.000	0.000	0.000

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