FMO DATABASE

FMODB ID: N23KQ

Calculation Name: 1TF5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TF5

Chain ID: A

ChEMBL ID:

UniProt ID: P28366

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	781
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19310070.970465
FMO2-HF: Nuclear repulsion	18994801.673225
FMO2-HF: Total energy	-315269.29724
FMO2-MP2: Total energy	-316179.621468

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-13.794	-9.419	0.637	-1.964	-3.048	0.013

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.018

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	2	LEU	0	0.066	0.018	3.342	-1.804	0.179	0.017	-0.838	-1.162	0.004
4	A	3	GLY	0	0.005	0.016	2.751	-5.231	-3.719	0.602	-0.863	-1.251	0.008
5	A	4	ILE	0	-0.025	-0.034	3.593	-2.590	-1.710	0.018	-0.263	-0.635	0.001
6	A	5	LEU	0	-0.012	-0.004	5.850	-0.414	-0.414	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.048	-0.021	6.392	-1.005	-1.005	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.910	0.984	5.097	-2.901	-2.901	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.011	-0.001	9.383	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.058	0.006	9.910	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.863	-0.931	14.064	0.699	0.699	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.024	0.004	16.052	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.025	0.006	18.622	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.948	0.958	17.240	-0.632	-0.632	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.861	0.928	14.389	-0.626	-0.626	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.037	-0.023	15.245	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.014	0.018	13.816	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.009	0.006	17.977	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.867	0.895	20.550	-0.248	-0.248	0.000	0.000	0.000	0.000
20	A	19	TYR	0	0.050	0.017	22.248	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.823	-0.923	17.698	0.544	0.544	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.902	0.960	17.157	-0.471	-0.471	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.042	0.031	17.926	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.002	0.004	18.789	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.028	-0.023	13.883	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.894	-0.945	15.670	0.541	0.541	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.028	-0.012	17.399	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.926	-0.985	15.064	0.290	0.290	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.079	-0.031	13.844	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.012	0.011	14.839	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.905	0.957	12.784	-0.270	-0.270	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.058	0.017	17.283	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.952	-0.975	18.457	0.137	0.137	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.036	-0.034	21.021	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.980	-0.977	18.452	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.042	-0.024	20.995	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.018	0.016	24.456	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.043	0.017	27.001	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.771	-0.897	30.629	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.901	-0.947	32.796	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.023	-0.014	30.636	0.009	0.009	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.065	-0.033	27.538	0.012	0.012	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.971	0.977	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.065	-0.037	33.487	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.903	0.965	27.119	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.002	-0.019	31.802	0.013	0.013	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.026	-0.004	34.542	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.798	-0.898	30.429	0.074	0.074	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.061	-0.042	28.055	0.010	0.010	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.960	0.980	33.328	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.867	-0.924	36.007	0.064	0.064	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.792	0.854	27.396	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.030	-0.016	34.569	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.965	-0.963	36.509	0.071	0.071	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.806	0.924	34.572	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.010	-0.011	37.008	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.041	0.004	32.374	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.030	-0.002	32.238	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.049	-0.002	32.149	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.899	-0.955	29.656	0.207	0.207	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.880	-0.921	28.043	0.211	0.211	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.045	-0.022	27.293	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.006	0.027	25.377	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.007	-0.007	20.868	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.778	-0.894	23.663	0.165	0.165	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.024	0.021	24.950	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.009	-0.032	25.033	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.000	0.005	22.291	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.004	-0.001	23.828	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.003	0.013	26.930	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.838	0.929	18.617	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.841	-0.930	23.670	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.049	0.013	25.853	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.003	-0.010	27.923	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.865	0.961	20.392	0.025	0.025	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.762	0.871	26.333	0.012	0.012	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.007	0.012	29.595	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.046	-0.038	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.004	0.011	28.195	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.097	-0.046	26.552	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.027	0.011	19.431	0.009	0.009	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.010	0.000	23.413	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.024	0.001	21.120	0.014	0.014	0.000	0.000	0.000	0.000
84	A	83	LYN	0	0.102	0.032	17.751	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.013	-0.008	20.643	0.019	0.019	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.025	0.022	23.137	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.017	0.017	20.444	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.058	-0.023	19.619	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.025	0.010	24.439	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.054	0.015	27.568	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.015	-0.005	24.424	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.028	-0.006	27.839	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.025	-0.018	30.035	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	HIS	0	0.016	0.002	30.475	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.830	-0.917	29.493	0.225	0.225	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.023	0.011	32.753	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.007	0.000	32.341	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.012	-0.002	35.305	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.003	0.011	30.775	0.013	0.013	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.840	-0.938	32.013	0.132	0.132	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.007	-0.004	29.385	0.012	0.012	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.876	0.941	30.895	-0.139	-0.139	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.056	0.015	32.537	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.001	0.007	32.057	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.888	-0.948	27.008	0.101	0.101	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.003	0.008	28.921	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.917	0.951	31.108	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.070	0.027	32.874	0.007	0.007	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.052	0.040	28.518	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.078	-0.033	28.919	0.010	0.010	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.001	-0.016	30.484	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.013	-0.024	31.677	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.018	-0.003	26.891	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.003	0.007	30.593	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.033	0.034	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	TYR	0	0.033	0.000	31.434	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.038	-0.016	29.917	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.088	-0.067	33.446	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.045	0.029	36.599	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.041	-0.009	33.071	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.045	-0.031	37.728	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.027	0.023	40.229	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.921	0.961	41.726	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.044	0.041	43.082	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.046	-0.016	38.802	0.006	0.006	0.000	0.000	0.000	0.000
126	A	125	HIS	0	0.056	0.072	42.101	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.007	0.009	39.433	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	VAL	0	-0.024	-0.011	41.888	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.044	0.022	42.744	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.008	-0.021	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.015	0.007	47.058	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.750	-0.906	47.805	0.026	0.026	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.010	0.018	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.012	-0.022	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.029	0.011	43.651	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.026	0.003	44.785	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.803	0.911	39.861	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.842	-0.925	40.141	0.036	0.036	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.019	0.014	40.336	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.906	-0.949	41.934	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	GLN	0	-0.073	-0.051	37.752	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.056	-0.037	34.559	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.058	0.037	37.366	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.955	0.979	37.529	0.010	0.010	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.039	-0.015	32.096	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.005	-0.009	34.970	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.904	-0.949	37.049	0.015	0.015	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.090	-0.020	31.921	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.048	-0.032	31.371	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.081	-0.005	35.450	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.023	-0.003	36.825	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	THR	0	0.020	0.000	40.160	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.009	-0.006	41.049	0.005	0.005	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.022	0.024	43.835	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.047	-0.025	46.216	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	ASN	0	0.019	-0.006	48.558	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.054	-0.048	50.491	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.070	-0.049	53.536	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.081	-0.036	56.772	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	MET	0	-0.012	0.047	52.523	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	SER	0	0.007	0.002	57.881	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.988	0.967	58.513	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.851	-0.924	58.146	0.024	0.024	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.907	-0.959	54.817	0.017	0.017	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.779	0.882	54.281	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.845	0.921	53.319	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.926	-0.953	51.948	0.030	0.030	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.030	-0.012	49.925	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.049	-0.046	48.626	0.005	0.005	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.026	0.000	48.970	0.005	0.005	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.013	0.016	45.553	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.872	-0.942	41.233	0.054	0.054	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.061	-0.034	38.059	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.009	0.004	42.517	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	174	TYR	0	0.024	0.009	38.730	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.057	0.021	45.015	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.003	0.007	46.594	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.082	0.006	46.543	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.003	-0.004	49.469	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.766	-0.875	52.208	0.033	0.033	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.028	0.009	47.108	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.046	0.019	51.788	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.021	-0.031	53.956	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.775	-0.876	54.202	0.036	0.036	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.075	0.050	53.882	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.047	-0.016	55.861	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.900	0.940	58.119	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.716	-0.849	56.161	0.041	0.041	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.085	-0.057	57.274	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	MET	0	-0.043	-0.018	61.202	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.067	-0.016	62.128	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.025	0.016	64.694	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	TYR	0	0.013	-0.002	65.706	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.951	0.984	59.381	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.851	-0.934	60.287	0.037	0.037	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.062	-0.048	61.006	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	MET	0	-0.051	0.004	56.392	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.085	-0.050	54.953	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	GLN	0	-0.029	-0.029	51.919	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.870	0.951	45.995	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.007	-0.008	49.236	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.009	0.002	47.952	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	HIS	0	0.011	0.014	39.889	0.008	0.008	0.000	0.000	0.000	0.000
204	A	203	PHE	0	-0.009	-0.023	36.104	0.007	0.007	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.026	0.026	41.989	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.055	-0.022	36.799	0.007	0.007	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.016	-0.003	39.655	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.805	-0.923	38.986	0.074	0.074	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.979	-0.993	40.021	0.063	0.063	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.026	0.006	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.799	-0.897	41.267	0.084	0.084	0.000	0.000	0.000	0.000
212	A	211	SER	0	-0.023	-0.009	42.916	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.005	0.006	45.182	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.004	-0.006	43.143	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	ILE	0	-0.062	-0.009	44.054	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.870	-0.929	47.143	0.068	0.068	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.947	-0.969	49.183	0.049	0.049	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.048	0.049	49.603	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.807	0.859	50.994	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.021	-0.019	52.868	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	PRO	0	-0.027	-0.020	55.458	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.049	0.005	54.055	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.001	-0.012	58.558	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.015	0.023	61.114	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.007	-0.014	64.244	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.003	-0.002	67.857	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLN	0	-0.028	-0.020	70.776	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ALA	0	0.001	0.012	72.826	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.007	-0.008	75.062	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.958	0.993	75.699	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.015	0.012	78.175	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.055	0.006	81.465	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.979	0.986	83.901	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.011	0.000	81.336	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	TYR	0	0.043	0.033	78.366	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.016	0.017	84.908	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	GLN	0	-0.028	-0.020	87.672	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.047	0.034	85.239	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.040	0.025	87.294	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.052	-0.035	89.150	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	PHE	0	0.020	0.011	88.517	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.046	0.019	87.462	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.893	0.958	90.680	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.071	-0.026	93.899	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.081	-0.023	89.490	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.884	0.934	93.848	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	246	ALA	0	-0.014	-0.018	93.107	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.862	-0.919	91.123	0.026	0.026	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.874	0.931	91.946	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.790	-0.918	91.724	0.024	0.024	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.001	-0.016	87.444	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.032	0.041	84.287	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.020	-0.048	84.737	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.819	-0.865	80.855	0.031	0.031	0.000	0.000	0.000	0.000
255	A	254	ILE	0	-0.012	-0.001	83.771	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.881	0.945	78.231	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.063	-0.060	76.442	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.966	0.975	79.024	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.005	0.005	78.583	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.021	0.005	80.208	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	GLN	0	0.000	0.002	79.275	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.066	0.034	83.253	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	THR	0	-0.037	-0.017	85.199	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.828	-0.924	87.613	0.030	0.030	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.881	-0.909	89.039	0.027	0.027	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.034	0.014	89.842	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.036	-0.014	83.710	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	THR	0	0.072	0.040	87.968	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.785	0.899	90.839	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.006	-0.018	87.598	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.808	-0.908	86.290	0.030	0.030	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.927	0.968	89.306	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.087	-0.058	91.760	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.088	-0.059	88.006	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.014	0.015	89.268	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.091	-0.048	84.668	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.854	-0.929	86.124	0.030	0.030	0.000	0.000	0.000	0.000
278	A	277	ASN	0	0.064	0.033	81.072	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.028	-0.015	82.225	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.018	-0.023	78.711	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.879	-0.931	78.008	0.038	0.038	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.061	0.024	73.359	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.957	0.995	76.124	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	283	HIS	1	0.806	0.897	78.179	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.020	0.029	73.785	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.080	0.048	77.121	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.017	-0.012	78.108	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ASN	0	0.016	-0.010	79.098	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.007	0.014	75.298	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	HIS	0	-0.047	-0.045	78.718	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	ILE	0	-0.003	0.005	81.501	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	ASN	0	0.008	0.009	79.126	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	GLN	0	-0.010	-0.015	76.920	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.022	-0.011	81.334	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	0.006	0.004	84.422	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.942	0.976	77.965	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.001	-0.010	83.515	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	HIS	0	-0.071	-0.053	85.018	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	VAL	0	-0.030	0.006	86.806	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.043	-0.027	82.933	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	MET	0	-0.085	-0.015	80.680	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	GLN	0	-0.035	-0.039	85.167	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.970	0.996	87.365	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.951	-0.993	88.907	0.015	0.015	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.085	-0.038	86.344	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.889	-0.919	83.068	0.022	0.022	0.000	0.000	0.000	0.000
307	A	306	TYR	0	-0.104	-0.101	82.990	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.039	0.027	84.968	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.023	-0.024	86.733	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.949	-0.982	87.669	0.013	0.013	0.000	0.000	0.000	0.000
311	A	310	ASP	-1	-0.943	-0.973	87.982	0.012	0.012	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.016	-0.009	88.502	0.000	0.000	0.000	0.000	0.000	0.000
313	A	312	GLN	0	0.011	0.000	82.985	0.001	0.001	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.024	0.027	83.062	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.016	-0.019	81.711	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	ILE	0	0.029	0.007	77.292	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	VAL	0	-0.001	-0.002	81.055	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.860	-0.915	77.713	0.020	0.020	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.018	0.002	79.987	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	PHE	0	-0.034	-0.019	78.118	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	THR	0	-0.056	-0.042	79.269	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.018	0.001	82.497	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	ARG	1	0.904	0.951	81.056	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.034	0.028	81.943	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	MET	0	-0.062	-0.035	75.099	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	LYS	1	0.935	0.946	78.343	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.041	0.036	75.979	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	ARG	1	0.884	0.956	71.884	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	328	ARG	1	0.940	0.969	74.995	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	329	TYR	0	0.001	-0.009	74.926	0.001	0.001	0.000	0.000	0.000	0.000
331	A	330	SER	0	0.050	0.005	72.009	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.845	-0.916	70.189	0.034	0.034	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.033	0.030	74.144	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.010	-0.008	77.289	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	334	HIS	0	0.000	0.011	78.333	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	GLN	0	0.025	0.019	77.096	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	336	ALA	0	-0.019	0.000	81.566	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.019	-0.015	82.303	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.786	-0.900	82.692	0.020	0.020	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.021	0.006	85.837	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.815	0.926	87.544	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	341	GLU	-1	-0.906	-0.923	88.732	0.017	0.017	0.000	0.000	0.000	0.000
343	A	342	GLY	0	-0.055	-0.022	90.704	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	343	LEU	0	-0.071	-0.027	87.259	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.963	-0.980	85.352	0.017	0.017	0.000	0.000	0.000	0.000
346	A	345	ILE	0	-0.051	-0.025	82.784	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	GLN	0	0.028	0.014	80.501	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	ASN	0	-0.052	-0.039	78.551	0.001	0.001	0.000	0.000	0.000	0.000
349	A	348	GLU	-1	-0.893	-0.937	73.517	0.027	0.027	0.000	0.000	0.000	0.000
350	A	349	SER	0	-0.010	-0.006	71.055	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	MET	0	0.051	0.019	71.994	0.001	0.001	0.000	0.000	0.000	0.000
352	A	351	THR	0	0.015	0.011	65.319	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	LEU	0	0.008	-0.007	66.953	0.000	0.000	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.029	0.018	62.353	0.001	0.001	0.000	0.000	0.000	0.000
355	A	354	THR	0	0.016	-0.004	61.170	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.033	-0.005	54.571	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	THR	0	0.021	0.021	54.475	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	357	PHE	0	0.050	0.017	49.863	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	GLN	0	0.000	-0.001	49.498	0.005	0.005	0.000	0.000	0.000	0.000
360	A	359	ASN	0	0.016	-0.022	49.924	0.006	0.006	0.000	0.000	0.000	0.000
361	A	360	TYR	0	0.033	0.025	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	361	PHE	0	0.046	-0.005	46.272	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	ARG	1	0.780	0.910	46.851	-0.078	-0.078	0.000	0.000	0.000	0.000
364	A	363	MET	0	-0.015	0.007	48.480	0.002	0.002	0.000	0.000	0.000	0.000
365	A	364	TYR	0	-0.085	-0.073	44.634	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.954	-0.958	43.309	0.100	0.100	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.828	0.910	34.976	-0.130	-0.130	0.000	0.000	0.000	0.000
368	A	367	LEU	0	0.038	0.003	40.346	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	368	ALA	0	0.010	0.011	35.903	0.010	0.010	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.012	0.004	36.665	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	370	MET	0	-0.027	-0.004	34.668	0.013	0.013	0.000	0.000	0.000	0.000
372	A	371	THR	0	0.000	-0.015	35.627	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	372	GLY	0	0.030	0.044	34.701	0.010	0.010	0.000	0.000	0.000	0.000
374	A	373	THR	0	-0.130	-0.087	35.749	0.003	0.003	0.000	0.000	0.000	0.000
375	A	374	ALA	0	0.066	0.022	36.909	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	375	LYS	1	0.870	0.949	32.587	-0.190	-0.190	0.000	0.000	0.000	0.000
377	A	376	THR	0	-0.086	-0.051	36.670	0.006	0.006	0.000	0.000	0.000	0.000
378	A	377	GLU	-1	-0.797	-0.888	39.867	0.097	0.097	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.872	-0.932	35.509	0.177	0.177	0.000	0.000	0.000	0.000
380	A	379	GLU	-1	-0.957	-0.982	39.458	0.123	0.123	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.820	-0.913	42.018	0.088	0.088	0.000	0.000	0.000	0.000
382	A	381	PHE	0	0.015	-0.009	40.150	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	ARG	1	0.905	0.965	37.830	-0.162	-0.162	0.000	0.000	0.000	0.000
384	A	383	ASN	0	-0.033	-0.018	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	384	ILE	0	-0.031	0.004	45.149	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	385	TYR	0	0.006	-0.022	42.895	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	386	ASN	0	-0.032	0.005	40.654	0.007	0.007	0.000	0.000	0.000	0.000
388	A	387	MET	0	-0.022	0.031	38.179	0.003	0.003	0.000	0.000	0.000	0.000
389	A	388	GLN	0	-0.058	-0.039	33.305	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	389	VAL	0	0.012	0.014	34.071	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	390	VAL	0	-0.018	-0.016	28.182	0.013	0.013	0.000	0.000	0.000	0.000
392	A	391	THR	0	-0.036	-0.019	28.640	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	392	ILE	0	-0.030	-0.007	25.590	0.025	0.025	0.000	0.000	0.000	0.000
394	A	393	PRO	0	-0.056	-0.028	22.728	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	394	THR	0	0.017	0.003	25.167	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	ASN	0	-0.028	-0.016	21.445	0.051	0.051	0.000	0.000	0.000	0.000
397	A	396	ARG	1	0.902	0.953	21.489	0.017	0.017	0.000	0.000	0.000	0.000
398	A	397	PRO	0	0.003	0.001	21.644	0.002	0.002	0.000	0.000	0.000	0.000
399	A	398	VAL	0	0.022	0.013	24.773	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	399	VAL	0	-0.017	-0.005	26.964	0.008	0.008	0.000	0.000	0.000	0.000
401	A	400	ARG	1	0.762	0.871	29.689	-0.072	-0.072	0.000	0.000	0.000	0.000
402	A	401	ASP	-1	-0.897	-0.962	33.266	0.045	0.045	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.790	-0.858	35.831	0.060	0.060	0.000	0.000	0.000	0.000
404	A	403	ARG	1	0.925	0.977	38.223	-0.033	-0.033	0.000	0.000	0.000	0.000
405	A	404	PRO	0	-0.075	-0.037	41.136	0.003	0.003	0.000	0.000	0.000	0.000
406	A	405	ASP	-1	-0.823	-0.925	43.697	0.051	0.051	0.000	0.000	0.000	0.000
407	A	406	LEU	0	-0.034	0.000	47.029	0.000	0.000	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.042	-0.029	49.779	0.000	0.000	0.000	0.000	0.000	0.000
409	A	408	TYR	0	0.039	0.006	52.171	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	409	ARG	1	0.951	0.950	56.422	-0.022	-0.022	0.000	0.000	0.000	0.000
411	A	410	THR	0	-0.004	-0.037	59.977	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	MET	0	0.006	0.006	58.902	0.000	0.000	0.000	0.000	0.000	0.000
413	A	412	GLU	-1	-0.881	-0.938	59.013	0.018	0.018	0.000	0.000	0.000	0.000
414	A	413	GLY	0	-0.023	-0.006	59.241	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	414	LYS	1	0.819	0.916	53.858	-0.031	-0.031	0.000	0.000	0.000	0.000
416	A	415	PHE	0	0.034	-0.005	54.794	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	416	LYS	1	0.948	0.982	55.788	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.008	-0.007	53.043	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.013	0.014	51.013	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	419	ALA	0	-0.012	-0.016	51.528	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.977	-0.993	53.053	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	421	ASP	-1	-0.792	-0.864	47.069	0.006	0.006	0.000	0.000	0.000	0.000
423	A	422	VAL	0	0.007	-0.008	48.542	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	423	ALA	0	-0.009	-0.002	49.268	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	424	GLN	0	-0.013	-0.004	48.430	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	425	ARG	1	0.842	0.929	41.898	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	426	TYR	0	0.036	0.014	45.825	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	427	MET	0	-0.024	-0.011	48.102	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	428	THR	0	-0.098	-0.040	43.943	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	429	GLY	0	0.005	-0.001	43.930	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	430	GLN	0	0.000	0.008	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	431	PRO	0	-0.043	0.010	39.702	0.003	0.003	0.000	0.000	0.000	0.000
433	A	432	VAL	0	0.032	-0.001	42.104	0.004	0.004	0.000	0.000	0.000	0.000
434	A	433	LEU	0	0.011	0.004	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	434	VAL	0	-0.014	-0.019	45.154	0.003	0.003	0.000	0.000	0.000	0.000
436	A	435	GLY	0	0.009	0.003	47.282	0.000	0.000	0.000	0.000	0.000	0.000
437	A	436	THR	0	0.014	0.014	48.062	0.001	0.001	0.000	0.000	0.000	0.000
438	A	437	VAL	0	-0.019	-0.011	50.911	0.002	0.002	0.000	0.000	0.000	0.000
439	A	438	ALA	0	0.060	0.039	53.086	0.001	0.001	0.000	0.000	0.000	0.000
440	A	439	VAL	0	0.022	0.010	56.203	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.878	-0.956	57.461	0.022	0.022	0.000	0.000	0.000	0.000
442	A	441	THR	0	-0.004	0.001	55.351	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	442	SER	0	0.029	0.005	54.498	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	443	GLU	-1	-0.888	-0.949	55.854	0.006	0.006	0.000	0.000	0.000	0.000
445	A	444	LEU	0	-0.063	-0.009	58.536	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	445	ILE	0	0.027	-0.005	53.444	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	446	SER	0	-0.003	-0.034	56.318	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.945	0.958	57.227	-0.010	-0.010	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.029	-0.003	57.708	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	449	LEU	0	0.007	0.002	52.685	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	450	LYS	1	0.909	0.957	56.746	0.001	0.001	0.000	0.000	0.000	0.000
452	A	451	ASN	0	-0.049	-0.015	59.488	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	452	LYS	1	0.889	0.959	55.892	0.000	0.000	0.000	0.000	0.000	0.000
454	A	453	GLY	0	-0.011	-0.001	57.574	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	454	ILE	0	-0.009	0.003	52.143	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	455	PRO	0	-0.036	0.014	51.936	0.003	0.003	0.000	0.000	0.000	0.000
457	A	456	HIS	0	0.009	0.009	51.331	0.002	0.002	0.000	0.000	0.000	0.000
458	A	457	GLN	0	-0.032	-0.011	49.551	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	458	VAL	0	0.026	0.013	51.501	0.002	0.002	0.000	0.000	0.000	0.000
460	A	459	LEU	0	-0.052	-0.022	47.460	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	460	ASN	0	-0.027	-0.036	51.815	0.003	0.003	0.000	0.000	0.000	0.000
462	A	461	ALA	0	0.028	0.013	51.511	0.002	0.002	0.000	0.000	0.000	0.000
463	A	462	LYS	1	0.862	0.936	52.576	-0.016	-0.016	0.000	0.000	0.000	0.000
464	A	463	ASN	0	0.030	0.014	53.280	0.002	0.002	0.000	0.000	0.000	0.000
465	A	464	HIS	0	0.081	0.014	48.895	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	465	GLU	-1	-0.873	-0.908	48.537	0.002	0.002	0.000	0.000	0.000	0.000
467	A	466	ARG	1	0.932	0.961	48.657	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.835	-0.936	49.156	0.013	0.013	0.000	0.000	0.000	0.000
469	A	468	ALA	0	0.012	0.018	44.596	0.000	0.000	0.000	0.000	0.000	0.000
470	A	469	GLN	0	0.038	0.009	44.450	0.000	0.000	0.000	0.000	0.000	0.000
471	A	470	ILE	0	-0.062	-0.013	45.580	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	471	ILE	0	-0.035	-0.014	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	472	GLU	-1	-0.967	-0.978	40.003	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	473	GLU	-1	-0.889	-0.943	40.752	-0.037	-0.037	0.000	0.000	0.000	0.000
475	A	474	ALA	0	-0.073	-0.042	42.458	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	475	GLY	0	0.004	-0.005	38.991	0.002	0.002	0.000	0.000	0.000	0.000
477	A	476	GLN	0	0.031	0.012	39.169	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	477	LYS	1	0.966	0.972	39.977	0.065	0.065	0.000	0.000	0.000	0.000
479	A	478	GLY	0	-0.039	-0.026	42.597	0.000	0.000	0.000	0.000	0.000	0.000
480	A	479	ALA	0	-0.022	0.010	43.987	0.003	0.003	0.000	0.000	0.000	0.000
481	A	480	VAL	0	0.037	0.015	45.782	0.002	0.002	0.000	0.000	0.000	0.000
482	A	481	THR	0	-0.023	-0.011	46.256	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	482	ILE	0	-0.002	0.020	48.084	0.002	0.002	0.000	0.000	0.000	0.000
484	A	483	ALA	0	0.012	-0.001	47.513	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	484	THR	0	0.021	0.005	49.596	0.002	0.002	0.000	0.000	0.000	0.000
486	A	485	ASN	0	-0.040	-0.041	47.738	0.002	0.002	0.000	0.000	0.000	0.000
487	A	486	MET	0	0.034	0.028	47.320	0.002	0.002	0.000	0.000	0.000	0.000
488	A	487	ALA	0	-0.027	-0.004	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	488	GLY	0	0.032	-0.012	45.652	0.001	0.001	0.000	0.000	0.000	0.000
490	A	489	ARG	1	0.981	0.996	43.199	-0.048	-0.048	0.000	0.000	0.000	0.000
491	A	490	GLY	0	0.094	0.051	40.497	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	491	THR	0	-0.021	0.001	39.884	0.000	0.000	0.000	0.000	0.000	0.000
493	A	492	ASP	-1	-0.822	-0.906	33.975	0.031	0.031	0.000	0.000	0.000	0.000
494	A	493	ILE	0	-0.001	0.013	37.292	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	494	LYS	1	0.944	0.965	32.983	0.027	0.027	0.000	0.000	0.000	0.000
496	A	495	LEU	0	-0.023	-0.002	32.648	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	496	GLY	0	0.061	0.036	35.142	-0.006	-0.006	0.000	0.000	0.000	0.000
498	A	497	GLU	-1	-0.947	-0.994	33.765	-0.101	-0.101	0.000	0.000	0.000	0.000
499	A	498	GLY	0	-0.039	-0.023	35.277	0.005	0.005	0.000	0.000	0.000	0.000
500	A	499	VAL	0	-0.025	0.000	36.406	0.004	0.004	0.000	0.000	0.000	0.000
501	A	500	LYS	1	0.931	0.973	30.723	0.076	0.076	0.000	0.000	0.000	0.000
502	A	501	GLU	-1	-0.890	-0.949	32.267	-0.085	-0.085	0.000	0.000	0.000	0.000
503	A	502	LEU	0	-0.049	-0.027	34.752	0.002	0.002	0.000	0.000	0.000	0.000
504	A	503	GLY	0	-0.009	0.004	35.687	0.006	0.006	0.000	0.000	0.000	0.000
505	A	504	GLY	0	-0.028	-0.014	35.330	0.008	0.008	0.000	0.000	0.000	0.000
506	A	505	LEU	0	-0.015	-0.010	36.080	0.000	0.000	0.000	0.000	0.000	0.000
507	A	506	ALA	0	-0.005	0.011	38.476	0.006	0.006	0.000	0.000	0.000	0.000
508	A	507	VAL	0	-0.027	-0.024	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	508	VAL	0	0.031	0.013	42.696	0.003	0.003	0.000	0.000	0.000	0.000
510	A	509	GLY	0	0.001	-0.005	46.100	0.000	0.000	0.000	0.000	0.000	0.000
511	A	510	THR	0	-0.024	-0.045	47.512	0.000	0.000	0.000	0.000	0.000	0.000
512	A	511	GLU	-1	-0.877	-0.957	50.311	0.034	0.034	0.000	0.000	0.000	0.000
513	A	512	ARG	1	0.775	0.894	46.188	-0.063	-0.063	0.000	0.000	0.000	0.000
514	A	513	HIS	1	0.869	0.915	47.301	-0.051	-0.051	0.000	0.000	0.000	0.000
515	A	514	GLU	-1	-0.812	-0.914	49.473	0.058	0.058	0.000	0.000	0.000	0.000
516	A	515	SER	0	0.013	0.021	45.597	0.005	0.005	0.000	0.000	0.000	0.000
517	A	516	ARG	1	0.837	0.894	42.591	-0.098	-0.098	0.000	0.000	0.000	0.000
518	A	517	ARG	1	0.713	0.843	41.196	-0.083	-0.083	0.000	0.000	0.000	0.000
519	A	518	ILE	0	0.087	0.036	41.962	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	519	ASP	-1	-0.795	-0.865	43.620	0.057	0.057	0.000	0.000	0.000	0.000
521	A	520	ASN	0	-0.012	-0.034	38.485	-0.007	-0.007	0.000	0.000	0.000	0.000
522	A	521	GLN	0	0.007	0.020	39.230	-0.005	-0.005	0.000	0.000	0.000	0.000
523	A	522	LEU	0	-0.065	-0.008	40.562	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	523	ARG	1	0.939	0.949	38.358	-0.070	-0.070	0.000	0.000	0.000	0.000
525	A	524	GLY	0	-0.010	-0.011	36.185	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	525	ARG	1	0.815	0.926	36.186	-0.031	-0.031	0.000	0.000	0.000	0.000
527	A	526	SER	0	0.000	0.002	36.497	-0.006	-0.006	0.000	0.000	0.000	0.000
528	A	527	GLY	0	0.005	0.008	32.562	0.009	0.009	0.000	0.000	0.000	0.000
529	A	528	ARG	1	0.880	0.942	30.579	0.001	0.001	0.000	0.000	0.000	0.000
530	A	529	GLN	0	0.024	-0.005	25.429	-0.014	-0.014	0.000	0.000	0.000	0.000
531	A	530	GLY	0	-0.028	-0.014	26.099	-0.014	-0.014	0.000	0.000	0.000	0.000
532	A	531	ASP	-1	-0.935	-0.961	27.117	-0.032	-0.032	0.000	0.000	0.000	0.000
533	A	532	PRO	0	-0.026	-0.013	30.027	0.012	0.012	0.000	0.000	0.000	0.000
534	A	533	GLY	0	0.061	0.011	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	534	ILE	0	-0.053	-0.001	35.506	0.005	0.005	0.000	0.000	0.000	0.000
536	A	535	THR	0	-0.050	-0.041	38.177	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	536	GLN	0	-0.026	-0.028	40.787	0.002	0.002	0.000	0.000	0.000	0.000
538	A	537	PHE	0	-0.016	0.013	43.133	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	538	TYR	0	-0.046	-0.049	46.906	0.001	0.001	0.000	0.000	0.000	0.000
540	A	539	LEU	0	-0.018	-0.021	49.502	0.001	0.001	0.000	0.000	0.000	0.000
541	A	540	SER	0	0.010	-0.002	52.988	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	541	MET	0	-0.041	-0.024	56.573	0.002	0.002	0.000	0.000	0.000	0.000
543	A	542	GLU	-1	-0.868	-0.937	58.915	0.026	0.026	0.000	0.000	0.000	0.000
544	A	543	ASP	-1	-0.804	-0.884	54.868	0.035	0.035	0.000	0.000	0.000	0.000
545	A	544	GLU	-1	-0.821	-0.916	56.843	0.038	0.038	0.000	0.000	0.000	0.000
546	A	545	LEU	0	-0.016	-0.010	50.843	0.001	0.001	0.000	0.000	0.000	0.000
547	A	546	MET	0	-0.027	-0.034	52.697	0.004	0.004	0.000	0.000	0.000	0.000
548	A	547	ARG	1	0.891	0.956	56.658	-0.037	-0.037	0.000	0.000	0.000	0.000
549	A	548	ARG	1	0.903	0.968	55.291	-0.053	-0.053	0.000	0.000	0.000	0.000
550	A	549	PHE	0	0.006	-0.011	54.926	0.000	0.000	0.000	0.000	0.000	0.000
551	A	550	GLY	0	-0.017	-0.005	54.669	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	551	ALA	0	-0.013	-0.022	54.162	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	552	GLU	-1	-0.851	-0.909	55.595	0.040	0.040	0.000	0.000	0.000	0.000
554	A	553	ARG	1	0.968	0.978	58.708	-0.055	-0.055	0.000	0.000	0.000	0.000
555	A	554	THR	0	-0.069	-0.037	54.360	0.000	0.000	0.000	0.000	0.000	0.000
556	A	555	MET	0	0.042	0.034	54.661	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	556	ALA	0	0.059	0.042	59.033	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	557	MET	0	-0.121	-0.049	58.924	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	558	LEU	0	0.018	-0.029	55.352	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	559	ASP	-1	-0.893	-0.949	59.913	0.028	0.028	0.000	0.000	0.000	0.000
561	A	560	ARG	1	0.902	0.951	63.135	-0.039	-0.039	0.000	0.000	0.000	0.000
562	A	561	PHE	0	-0.113	-0.045	58.313	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	562	GLY	0	0.000	0.004	62.950	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	563	MET	0	-0.039	0.019	57.650	0.000	0.000	0.000	0.000	0.000	0.000
565	A	564	ASP	-1	-0.864	-0.934	60.177	0.019	0.019	0.000	0.000	0.000	0.000
566	A	565	ASP	-1	-0.840	-0.910	58.744	0.022	0.022	0.000	0.000	0.000	0.000
567	A	566	SER	0	-0.047	-0.025	57.973	0.000	0.000	0.000	0.000	0.000	0.000
568	A	567	THR	0	-0.040	-0.029	54.479	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	568	PRO	0	0.005	0.030	52.285	0.002	0.002	0.000	0.000	0.000	0.000
570	A	569	ILE	0	0.022	0.005	52.432	0.001	0.001	0.000	0.000	0.000	0.000
571	A	570	GLN	0	0.011	0.002	46.119	0.000	0.000	0.000	0.000	0.000	0.000
572	A	571	SER	0	0.022	0.019	48.730	0.003	0.003	0.000	0.000	0.000	0.000
573	A	572	LYS	1	1.011	0.982	40.570	-0.080	-0.080	0.000	0.000	0.000	0.000
574	A	573	MET	0	-0.005	0.003	46.573	0.004	0.004	0.000	0.000	0.000	0.000
575	A	574	VAL	0	0.026	0.011	49.352	0.002	0.002	0.000	0.000	0.000	0.000
576	A	575	SER	0	0.032	0.020	45.978	0.003	0.003	0.000	0.000	0.000	0.000
577	A	576	ARG	1	0.982	0.986	42.380	-0.098	-0.098	0.000	0.000	0.000	0.000
578	A	577	ALA	0	0.000	0.011	47.098	0.003	0.003	0.000	0.000	0.000	0.000
579	A	578	VAL	0	0.033	0.010	49.335	0.000	0.000	0.000	0.000	0.000	0.000
580	A	579	GLU	-1	-0.855	-0.935	43.520	0.084	0.084	0.000	0.000	0.000	0.000
581	A	580	SER	0	-0.066	-0.056	47.289	0.005	0.005	0.000	0.000	0.000	0.000
582	A	581	SER	0	-0.013	0.009	49.031	0.000	0.000	0.000	0.000	0.000	0.000
583	A	582	GLN	0	0.010	0.009	47.295	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	583	LYS	1	0.917	0.956	42.993	-0.101	-0.101	0.000	0.000	0.000	0.000
585	A	584	ARG	1	0.914	0.968	47.855	-0.070	-0.070	0.000	0.000	0.000	0.000
586	A	585	VAL	0	-0.005	0.007	51.348	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	586	GLU	-1	-0.745	-0.875	45.209	0.086	0.086	0.000	0.000	0.000	0.000
588	A	587	GLY	0	-0.010	0.001	49.506	0.002	0.002	0.000	0.000	0.000	0.000
589	A	588	ASN	0	0.006	-0.010	50.420	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	589	ASN	0	0.001	0.004	51.291	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	590	PHE	0	-0.012	0.006	47.473	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	591	ASP	-1	-0.896	-0.947	50.823	0.080	0.080	0.000	0.000	0.000	0.000
593	A	592	SER	0	-0.035	-0.025	53.761	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	593	ARG	1	0.873	0.938	47.371	-0.083	-0.083	0.000	0.000	0.000	0.000
595	A	594	LYS	1	1.022	1.011	50.757	-0.092	-0.092	0.000	0.000	0.000	0.000
596	A	595	GLN	0	-0.025	-0.001	53.406	0.001	0.001	0.000	0.000	0.000	0.000
597	A	596	LEU	0	-0.028	-0.042	56.201	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	597	LEU	0	0.008	0.018	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	598	GLN	0	-0.043	-0.025	55.224	0.000	0.000	0.000	0.000	0.000	0.000
600	A	599	TYR	0	0.000	-0.002	57.592	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	600	ASP	-1	-0.785	-0.877	56.695	0.057	0.057	0.000	0.000	0.000	0.000
602	A	601	ASP	-1	-0.900	-0.973	54.840	0.074	0.074	0.000	0.000	0.000	0.000
603	A	602	VAL	0	0.023	0.026	57.608	0.000	0.000	0.000	0.000	0.000	0.000
604	A	603	LEU	0	0.029	0.016	61.258	0.000	0.000	0.000	0.000	0.000	0.000
605	A	604	ARG	1	0.830	0.930	52.127	-0.076	-0.076	0.000	0.000	0.000	0.000
606	A	605	GLN	0	0.021	0.002	56.274	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	606	GLN	0	0.054	0.043	58.858	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	607	ARG	1	0.965	0.999	56.258	-0.057	-0.057	0.000	0.000	0.000	0.000
609	A	608	GLU	-1	-0.953	-0.976	54.293	0.070	0.070	0.000	0.000	0.000	0.000
610	A	609	VAL	0	-0.005	0.001	58.296	0.000	0.000	0.000	0.000	0.000	0.000
611	A	610	ILE	0	0.034	0.011	60.949	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	611	TYR	0	-0.010	-0.024	58.570	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	612	LYS	1	0.934	0.991	57.877	-0.060	-0.060	0.000	0.000	0.000	0.000
614	A	613	GLN	0	-0.013	-0.020	60.036	0.002	0.002	0.000	0.000	0.000	0.000
615	A	614	ARG	1	0.778	0.847	63.525	-0.039	-0.039	0.000	0.000	0.000	0.000
616	A	615	PHE	0	-0.022	-0.008	58.475	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	616	GLU	-1	-0.875	-0.945	60.332	0.051	0.051	0.000	0.000	0.000	0.000
618	A	617	VAL	0	-0.053	-0.020	63.466	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	618	ILE	0	-0.040	-0.036	63.386	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	619	ASP	-1	-0.998	-1.001	61.275	0.044	0.044	0.000	0.000	0.000	0.000
621	A	620	SER	0	0.032	0.043	63.711	0.000	0.000	0.000	0.000	0.000	0.000
622	A	621	GLU	-1	-0.965	-0.985	66.769	0.034	0.034	0.000	0.000	0.000	0.000
623	A	622	ASN	0	-0.061	-0.052	69.370	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	623	LEU	0	0.061	0.026	69.425	0.001	0.001	0.000	0.000	0.000	0.000
625	A	624	ARG	1	0.934	1.002	72.627	-0.030	-0.030	0.000	0.000	0.000	0.000
626	A	625	GLU	-1	-0.887	-0.927	71.429	0.041	0.041	0.000	0.000	0.000	0.000
627	A	626	ILE	0	0.032	0.016	68.801	0.000	0.000	0.000	0.000	0.000	0.000
628	A	627	VAL	0	0.004	-0.010	73.174	0.000	0.000	0.000	0.000	0.000	0.000
629	A	628	GLU	-1	-0.925	-0.979	76.247	0.032	0.032	0.000	0.000	0.000	0.000
630	A	629	ASN	0	-0.072	-0.048	74.424	0.001	0.001	0.000	0.000	0.000	0.000
631	A	630	MET	0	-0.009	0.065	74.060	0.000	0.000	0.000	0.000	0.000	0.000
632	A	631	ILE	0	-0.012	-0.001	76.892	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	632	LYS	1	0.908	0.951	79.043	-0.035	-0.035	0.000	0.000	0.000	0.000
634	A	633	SER	0	0.036	0.017	76.005	0.000	0.000	0.000	0.000	0.000	0.000
635	A	634	SER	0	-0.028	0.000	79.190	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	635	LEU	0	-0.023	-0.014	81.141	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	636	GLU	-1	-0.951	-0.974	80.935	0.036	0.036	0.000	0.000	0.000	0.000
638	A	637	ARG	1	0.832	0.911	77.269	-0.037	-0.037	0.000	0.000	0.000	0.000
639	A	638	ALA	0	0.002	0.006	83.376	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	639	ILE	0	0.023	-0.009	86.614	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	640	ALA	0	-0.057	-0.021	85.099	0.000	0.000	0.000	0.000	0.000	0.000
642	A	641	ALA	0	-0.039	-0.013	86.842	0.000	0.000	0.000	0.000	0.000	0.000
643	A	642	TYR	0	-0.063	-0.021	88.208	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	643	THR	0	-0.052	-0.032	89.493	0.000	0.000	0.000	0.000	0.000	0.000
645	A	644	PRO	0	0.062	0.032	90.618	0.001	0.001	0.000	0.000	0.000	0.000
646	A	645	ARG	1	0.931	0.969	82.489	-0.037	-0.037	0.000	0.000	0.000	0.000
647	A	646	GLU	-1	-1.012	-1.027	90.134	0.032	0.032	0.000	0.000	0.000	0.000
648	A	647	GLU	-1	-0.884	-0.934	92.542	0.028	0.028	0.000	0.000	0.000	0.000
649	A	648	LEU	0	-0.063	-0.034	94.920	0.000	0.000	0.000	0.000	0.000	0.000
650	A	649	PRO	0	-0.078	-0.073	97.383	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	650	GLU	-1	-0.920	-0.950	99.925	0.024	0.024	0.000	0.000	0.000	0.000
652	A	651	GLU	-1	-0.978	-0.984	97.443	0.025	0.025	0.000	0.000	0.000	0.000
653	A	652	TRP	0	-0.040	0.003	97.224	0.000	0.000	0.000	0.000	0.000	0.000
654	A	653	LYS	1	0.906	0.960	93.157	-0.029	-0.029	0.000	0.000	0.000	0.000
655	A	654	LEU	0	0.032	0.049	96.834	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	655	ASP	-1	-0.897	-0.960	96.591	0.026	0.026	0.000	0.000	0.000	0.000
657	A	656	GLY	0	0.018	0.000	96.018	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	657	LEU	0	-0.023	-0.017	90.488	0.000	0.000	0.000	0.000	0.000	0.000
659	A	658	VAL	0	0.047	0.018	93.392	0.000	0.000	0.000	0.000	0.000	0.000
660	A	659	ASP	-1	-0.876	-0.947	95.029	0.022	0.022	0.000	0.000	0.000	0.000
661	A	660	LEU	0	-0.029	-0.008	89.266	0.000	0.000	0.000	0.000	0.000	0.000
662	A	661	ILE	0	0.026	0.011	89.247	0.001	0.001	0.000	0.000	0.000	0.000
663	A	662	ASN	0	0.003	0.031	91.255	0.000	0.000	0.000	0.000	0.000	0.000
664	A	663	THR	0	0.010	0.019	91.193	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	664	THR	0	-0.144	-0.082	86.037	0.000	0.000	0.000	0.000	0.000	0.000
666	A	665	TYR	0	-0.017	-0.034	83.435	0.000	0.000	0.000	0.000	0.000	0.000
667	A	666	LEU	0	0.025	0.002	88.007	0.000	0.000	0.000	0.000	0.000	0.000
668	A	667	ASP	-1	-0.895	-0.962	91.202	0.022	0.022	0.000	0.000	0.000	0.000
669	A	668	GLU	-1	-0.887	-0.958	93.850	0.021	0.021	0.000	0.000	0.000	0.000
670	A	669	GLY	0	-0.017	-0.004	96.760	0.000	0.000	0.000	0.000	0.000	0.000
671	A	670	ALA	0	-0.024	-0.002	95.174	0.000	0.000	0.000	0.000	0.000	0.000
672	A	671	LEU	0	-0.106	-0.079	93.598	0.000	0.000	0.000	0.000	0.000	0.000
673	A	672	GLU	-1	-0.880	-0.961	97.664	0.022	0.022	0.000	0.000	0.000	0.000
674	A	673	LYS	1	0.964	1.011	99.421	-0.021	-0.021	0.000	0.000	0.000	0.000
675	A	674	SER	0	-0.084	-0.056	97.567	0.000	0.000	0.000	0.000	0.000	0.000
676	A	675	ASP	-1	-0.936	-0.968	96.017	0.026	0.026	0.000	0.000	0.000	0.000
677	A	676	ILE	0	0.064	0.032	94.367	0.001	0.001	0.000	0.000	0.000	0.000
678	A	677	PHE	0	0.037	-0.002	97.443	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	678	GLY	0	-0.056	-0.012	99.019	0.000	0.000	0.000	0.000	0.000	0.000
680	A	679	LYS	1	0.876	0.957	94.956	-0.026	-0.026	0.000	0.000	0.000	0.000
681	A	680	GLU	-1	-0.907	-0.963	91.421	0.031	0.031	0.000	0.000	0.000	0.000
682	A	681	PRO	0	-0.028	-0.023	88.462	0.000	0.000	0.000	0.000	0.000	0.000
683	A	682	ASP	-1	-0.940	-0.967	86.170	0.034	0.034	0.000	0.000	0.000	0.000
684	A	683	GLU	-1	-0.828	-0.911	88.010	0.029	0.029	0.000	0.000	0.000	0.000
685	A	684	MET	0	-0.064	-0.051	90.499	0.000	0.000	0.000	0.000	0.000	0.000
686	A	685	LEU	0	0.020	0.017	83.753	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	686	GLU	-1	-0.843	-0.940	84.863	0.033	0.033	0.000	0.000	0.000	0.000
688	A	687	LEU	0	-0.021	0.000	87.720	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	688	ILE	0	-0.018	-0.020	88.974	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	689	MET	0	-0.005	0.000	83.733	0.000	0.000	0.000	0.000	0.000	0.000
691	A	690	ASP	-1	-0.870	-0.915	86.737	0.029	0.029	0.000	0.000	0.000	0.000
692	A	691	ARG	1	0.827	0.908	88.500	-0.026	-0.026	0.000	0.000	0.000	0.000
693	A	692	ILE	0	0.011	-0.007	84.648	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	693	ILE	0	0.033	0.020	82.867	0.000	0.000	0.000	0.000	0.000	0.000
695	A	694	THR	0	0.031	0.033	85.817	0.000	0.000	0.000	0.000	0.000	0.000
696	A	695	LYS	1	0.851	0.938	88.123	-0.024	-0.024	0.000	0.000	0.000	0.000
697	A	696	TYR	0	-0.060	-0.031	80.361	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	697	ASN	0	-0.005	-0.020	83.852	0.000	0.000	0.000	0.000	0.000	0.000
699	A	698	GLU	-1	-0.965	-0.989	85.773	0.022	0.022	0.000	0.000	0.000	0.000
700	A	699	LYS	1	0.877	0.938	83.797	-0.024	-0.024	0.000	0.000	0.000	0.000
701	A	700	GLU	-1	-0.857	-0.930	80.262	0.028	0.028	0.000	0.000	0.000	0.000
702	A	701	GLU	-1	-0.977	-0.965	84.098	0.023	0.023	0.000	0.000	0.000	0.000
703	A	702	GLN	0	-0.088	-0.031	85.278	-0.001	-0.001	0.000	0.000	0.000	0.000
704	A	703	PHE	0	-0.094	-0.047	86.912	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	704	GLY	0	-0.012	-0.007	83.453	0.001	0.001	0.000	0.000	0.000	0.000
706	A	705	LYS	1	0.972	0.987	80.488	-0.020	-0.020	0.000	0.000	0.000	0.000
707	A	706	GLU	-1	-0.859	-0.939	76.017	0.024	0.024	0.000	0.000	0.000	0.000
708	A	707	GLN	0	-0.045	-0.030	77.082	0.000	0.000	0.000	0.000	0.000	0.000
709	A	708	MET	0	0.022	0.040	78.941	0.000	0.000	0.000	0.000	0.000	0.000
710	A	709	ARG	1	0.874	0.912	73.853	-0.030	-0.030	0.000	0.000	0.000	0.000
711	A	710	GLU	-1	-0.898	-0.955	72.096	0.030	0.030	0.000	0.000	0.000	0.000
712	A	711	PHE	0	-0.083	-0.025	75.220	0.000	0.000	0.000	0.000	0.000	0.000
713	A	712	GLU	-1	-0.809	-0.945	75.067	0.031	0.031	0.000	0.000	0.000	0.000
714	A	713	LYS	1	0.902	0.975	68.217	-0.034	-0.034	0.000	0.000	0.000	0.000
715	A	714	VAL	0	0.004	-0.001	72.046	0.001	0.001	0.000	0.000	0.000	0.000
716	A	715	ILE	0	-0.009	-0.025	74.135	0.000	0.000	0.000	0.000	0.000	0.000
717	A	716	VAL	0	0.030	0.007	70.743	0.000	0.000	0.000	0.000	0.000	0.000
718	A	717	LEU	0	0.004	0.010	67.463	0.001	0.001	0.000	0.000	0.000	0.000
719	A	718	ARG	1	0.881	0.974	70.780	-0.027	-0.027	0.000	0.000	0.000	0.000
720	A	719	ALA	0	0.042	0.027	73.433	0.000	0.000	0.000	0.000	0.000	0.000
721	A	720	VAL	0	-0.009	-0.007	67.171	0.001	0.001	0.000	0.000	0.000	0.000
722	A	721	ASP	-1	-0.803	-0.861	67.666	0.037	0.037	0.000	0.000	0.000	0.000
723	A	722	SER	0	-0.057	-0.020	69.709	0.000	0.000	0.000	0.000	0.000	0.000
724	A	723	LYS	1	0.967	0.988	72.080	-0.032	-0.032	0.000	0.000	0.000	0.000
725	A	724	TRP	0	0.004	-0.006	62.864	0.002	0.002	0.000	0.000	0.000	0.000
726	A	725	MET	0	-0.052	-0.020	68.732	0.000	0.000	0.000	0.000	0.000	0.000
727	A	726	ASP	-1	-0.922	-0.966	70.336	0.033	0.033	0.000	0.000	0.000	0.000
728	A	727	HIS	0	-0.016	-0.029	66.816	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	728	ILE	0	-0.036	-0.016	64.919	0.001	0.001	0.000	0.000	0.000	0.000
730	A	729	ASP	-1	-0.928	-0.956	68.031	0.034	0.034	0.000	0.000	0.000	0.000
731	A	730	ALA	0	0.028	0.013	70.896	0.000	0.000	0.000	0.000	0.000	0.000
732	A	731	MET	0	-0.011	-0.021	65.864	0.001	0.001	0.000	0.000	0.000	0.000
733	A	732	ASP	-1	-0.933	-0.943	67.530	0.041	0.041	0.000	0.000	0.000	0.000
734	A	733	GLN	0	0.047	0.005	68.496	0.000	0.000	0.000	0.000	0.000	0.000
735	A	734	LEU	0	-0.045	-0.014	69.333	0.000	0.000	0.000	0.000	0.000	0.000
736	A	735	ARG	1	0.850	0.916	60.170	-0.052	-0.052	0.000	0.000	0.000	0.000
737	A	736	GLN	0	-0.111	-0.061	68.165	0.000	0.000	0.000	0.000	0.000	0.000
738	A	737	GLY	0	-0.004	0.000	69.794	0.000	0.000	0.000	0.000	0.000	0.000
739	A	738	ILE	0	0.009	0.018	67.763	0.000	0.000	0.000	0.000	0.000	0.000
740	A	739	HIS	0	-0.043	-0.035	70.892	0.001	0.001	0.000	0.000	0.000	0.000
741	A	740	LEU	0	-0.068	-0.029	72.201	0.000	0.000	0.000	0.000	0.000	0.000
742	A	741	ARG	1	0.837	0.918	73.524	-0.040	-0.040	0.000	0.000	0.000	0.000
743	A	742	ALA	0	-0.014	0.019	71.366	0.001	0.001	0.000	0.000	0.000	0.000
744	A	743	TYR	0	0.017	0.010	73.404	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	744	ALA	0	0.021	-0.002	73.124	0.001	0.001	0.000	0.000	0.000	0.000
746	A	745	GLN	0	-0.051	-0.038	71.210	0.001	0.001	0.000	0.000	0.000	0.000
747	A	746	THR	0	0.014	0.008	69.670	0.001	0.001	0.000	0.000	0.000	0.000
748	A	747	ASN	0	-0.036	-0.013	62.556	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	748	PRO	0	0.080	0.031	66.187	0.000	0.000	0.000	0.000	0.000	0.000
750	A	749	LEU	0	-0.028	0.019	60.983	0.000	0.000	0.000	0.000	0.000	0.000
751	A	750	ARG	1	0.971	0.975	64.659	-0.057	-0.057	0.000	0.000	0.000	0.000
752	A	751	GLU	-1	-0.857	-0.929	66.110	0.047	0.047	0.000	0.000	0.000	0.000
753	A	752	TYR	0	-0.033	-0.026	63.241	0.000	0.000	0.000	0.000	0.000	0.000
754	A	753	GLN	0	-0.011	-0.021	60.697	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	754	MET	0	-0.028	0.026	65.538	0.000	0.000	0.000	0.000	0.000	0.000
756	A	755	GLU	-1	-0.781	-0.912	68.696	0.042	0.042	0.000	0.000	0.000	0.000
757	A	756	GLY	0	0.040	0.002	67.189	-0.001	-0.001	0.000	0.000	0.000	0.000
758	A	757	PHE	0	-0.056	-0.026	66.147	0.000	0.000	0.000	0.000	0.000	0.000
759	A	758	ALA	0	0.063	0.024	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
760	A	759	MET	0	-0.053	-0.019	70.394	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	760	PHE	0	0.007	0.001	65.330	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	761	GLU	-1	-0.916	-0.956	69.518	0.046	0.046	0.000	0.000	0.000	0.000
763	A	762	HIS	0	0.014	0.008	71.951	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	763	MET	0	-0.028	-0.004	67.198	-0.001	-0.001	0.000	0.000	0.000	0.000
765	A	764	ILE	0	-0.002	-0.002	68.379	-0.001	-0.001	0.000	0.000	0.000	0.000
766	A	765	GLU	-1	-0.891	-0.946	72.369	0.038	0.038	0.000	0.000	0.000	0.000
767	A	766	SER	0	-0.039	-0.030	75.385	-0.002	-0.002	0.000	0.000	0.000	0.000
768	A	767	ILE	0	-0.062	-0.035	70.452	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	768	GLU	-1	-0.837	-0.963	74.207	0.039	0.039	0.000	0.000	0.000	0.000
770	A	769	ASP	-1	-0.862	-0.930	76.580	0.033	0.033	0.000	0.000	0.000	0.000
771	A	770	GLU	-1	-0.988	-0.994	77.392	0.029	0.029	0.000	0.000	0.000	0.000
772	A	771	VAL	0	-0.004	-0.023	74.794	-0.001	-0.001	0.000	0.000	0.000	0.000
773	A	772	ALA	0	0.026	0.026	78.230	-0.001	-0.001	0.000	0.000	0.000	0.000
774	A	773	LYS	1	0.948	0.977	81.077	-0.026	-0.026	0.000	0.000	0.000	0.000
775	A	774	PHE	0	-0.078	-0.061	79.632	-0.001	-0.001	0.000	0.000	0.000	0.000
776	A	775	VAL	0	-0.003	0.010	78.883	-0.001	-0.001	0.000	0.000	0.000	0.000
777	A	776	MET	0	-0.021	0.004	82.145	0.000	0.000	0.000	0.000	0.000	0.000
778	A	777	LYS	1	0.765	0.904	85.413	-0.024	-0.024	0.000	0.000	0.000	0.000
779	A	778	ALA	0	0.022	0.009	84.160	0.000	0.000	0.000	0.000	0.000	0.000
780	A	779	GLU	-1	-0.949	-0.960	85.432	0.021	0.021	0.000	0.000	0.000	0.000
781	A	780	ILE	0	-0.033	-0.013	81.379	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)