FMO DATABASE

FMODB ID: M9VLZ

Calculation Name: 4YE6-A-Xray372

Preferred Name: Glutaminyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4YE6

Chain ID: A

ChEMBL ID: CHEMBL3054

UniProt ID: P47897

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	722
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16411720.629728
FMO2-HF: Nuclear repulsion	16122427.380888
FMO2-HF: Total energy	-289293.24884
FMO2-MP2: Total energy	-290132.496451

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.
-13.694	-12.81	15.109	-6.804	-9.19	0.001

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 : 0.030 / q_NPA : 0.011

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	ALA	0	0.007	0.006	2.356	-2.863	-0.515	1.298	-1.291	-2.355	0.000
4	A	3	ALA	0	-0.027	-0.010	3.019	-0.645	0.104	0.115	-0.074	-0.789	-0.001
5	A	4	LEU	0	-0.013	0.017	4.435	0.221	0.401	-0.001	-0.018	-0.162	0.000
6	A	5	ASP	-1	-0.760	-0.868	7.306	0.060	0.060	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.016	-0.011	10.772	0.114	0.114	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.013	0.021	12.085	0.103	0.103	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.019	-0.006	10.575	0.125	0.125	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.003	0.021	7.069	0.233	0.233	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.009	-0.024	9.872	0.171	0.171	0.000	0.000	0.000	0.000
12	A	11	THR	0	0.001	0.005	13.296	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.065	-0.055	9.631	0.104	0.104	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.033	-0.004	9.545	0.159	0.159	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.018	-0.025	12.368	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.060	-0.005	15.677	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.059	0.019	17.598	0.024	0.024	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.806	-0.916	19.197	0.303	0.303	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.017	-0.007	20.239	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.998	1.004	20.678	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.016	0.031	16.762	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.904	0.939	18.374	-0.229	-0.229	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.955	-0.972	20.487	0.175	0.175	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.036	-0.052	16.937	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.023	-0.006	15.906	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.913	0.964	18.075	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.005	0.026	20.283	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.087	0.028	18.432	0.020	0.020	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.015	0.019	17.536	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.005	0.006	17.314	0.010	0.010	0.000	0.000	0.000	0.000
31	A	30	SER	0	0.010	-0.008	14.568	0.059	0.059	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.004	0.000	13.125	0.027	0.027	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.014	0.008	12.691	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.017	-0.007	12.487	0.070	0.070	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.841	0.905	7.072	0.492	0.492	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.883	-0.934	8.466	0.167	0.167	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.012	-0.006	9.986	0.136	0.136	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.006	-0.005	8.040	0.174	0.174	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.008	0.003	5.419	0.759	0.759	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.028	-0.035	6.417	0.673	0.673	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.008	-0.002	9.391	0.032	0.032	0.000	0.000	0.000	0.000
42	A	41	GLN	0	0.041	-0.002	1.990	-11.882	-14.275	13.697	-5.421	-5.884	0.002
43	A	42	GLN	0	-0.071	-0.018	4.917	0.201	0.201	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.048	-0.015	6.484	-0.532	-0.532	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.001	0.002	8.674	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.028	0.005	6.654	-0.204	-0.204	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.017	-0.013	7.542	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.044	-0.014	6.220	1.445	1.445	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.012	-0.004	7.222	-0.764	-0.764	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.856	-0.924	9.301	1.184	1.184	0.000	0.000	0.000	0.000
51	A	50	LYS	1	1.007	0.974	12.749	-1.229	-1.229	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.016	0.007	15.106	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.034	0.017	13.045	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.036	0.025	13.027	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.017	-0.006	13.775	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.008	0.011	17.111	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.037	0.017	11.424	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.019	0.015	15.530	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.004	0.007	17.071	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.007	-0.006	16.401	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.005	-0.004	15.713	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.060	-0.048	17.786	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.877	0.942	20.819	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.040	-0.002	19.588	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.862	0.922	22.361	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.829	-0.942	24.426	0.022	0.022	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.029	0.007	18.779	0.009	0.009	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.826	0.923	19.925	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.844	0.958	21.164	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.007	0.009	14.230	0.039	0.039	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.055	0.020	15.595	0.076	0.076	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.002	0.010	16.556	0.059	0.059	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.026	0.008	19.295	0.048	0.048	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.012	0.013	12.631	0.059	0.059	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.026	-0.018	15.212	0.120	0.120	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.011	-0.012	16.338	0.046	0.046	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.022	-0.006	15.272	0.026	0.026	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.009	0.006	12.842	0.081	0.081	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.068	-0.038	14.331	0.046	0.046	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.891	0.927	15.689	-1.053	-1.053	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.978	1.008	18.685	-0.391	-0.391	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.012	0.007	20.547	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	82	HIS	0	-0.048	-0.040	19.704	0.064	0.064	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.026	0.003	21.121	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.859	-0.937	24.000	0.324	0.324	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.002	-0.007	24.996	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.050	0.027	24.492	0.016	0.016	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.008	0.009	20.718	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.094	-0.052	23.926	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.026	0.020	27.105	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.082	0.025	24.342	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.072	-0.033	22.665	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.917	-0.955	26.398	0.121	0.121	0.000	0.000	0.000	0.000
94	A	93	TYR	0	-0.067	-0.047	28.420	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.012	0.012	24.248	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.886	0.931	27.646	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.058	-0.025	30.030	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	HIS	1	0.919	0.962	30.203	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.000	0.002	29.743	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.019	0.002	30.492	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.807	-0.922	26.550	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.027	0.044	27.317	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.035	-0.050	24.620	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.837	-0.932	28.119	0.085	0.085	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.007	0.005	26.080	0.017	0.017	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.049	0.017	27.977	0.021	0.021	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.803	-0.863	30.934	0.114	0.114	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.004	-0.011	23.947	0.012	0.012	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.853	-0.954	25.506	0.253	0.253	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.766	0.875	28.617	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.913	-0.942	31.393	0.134	0.134	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.066	-0.017	27.010	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.017	-0.003	27.945	0.025	0.025	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.020	0.014	25.090	0.021	0.021	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.001	-0.009	26.521	0.025	0.025	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.065	-0.019	28.693	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.043	0.025	29.042	0.022	0.022	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.073	-0.035	31.009	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.007	-0.018	32.234	0.016	0.016	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.026	-0.008	33.408	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.790	-0.886	35.717	0.218	0.218	0.000	0.000	0.000	0.000
122	A	121	GLN	0	0.059	0.045	36.415	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.080	-0.043	32.919	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.915	-0.958	37.543	0.183	0.183	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.882	-0.940	40.268	0.149	0.149	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.063	-0.035	39.580	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.063	-0.035	38.729	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.902	-0.941	41.699	0.135	0.135	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.064	-0.031	44.811	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.008	-0.016	43.590	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.014	0.004	43.933	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.003	-0.012	46.988	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.805	0.894	44.719	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	133	HIS	1	0.799	0.871	47.288	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.980	1.019	50.427	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	135	PRO	0	-0.004	-0.014	51.895	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.057	-0.038	51.548	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.014	0.002	46.389	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.026	-0.019	50.481	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.041	-0.006	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.821	-0.907	50.593	0.106	0.106	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.890	0.924	49.903	-0.120	-0.120	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.069	-0.063	43.820	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.033	-0.016	45.891	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.006	0.009	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	ASN	0	0.015	0.009	42.806	0.013	0.013	0.000	0.000	0.000	0.000
147	A	146	MET	0	0.045	0.019	40.630	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.023	0.015	39.452	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.036	-0.019	40.438	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.022	0.025	41.450	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	MET	0	0.023	0.012	34.357	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.002	0.009	37.959	0.005	0.005	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.781	-0.852	39.494	0.130	0.130	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.051	0.032	38.275	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.785	0.870	30.446	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.076	-0.045	36.695	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.005	0.017	39.075	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.007	0.016	35.085	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.943	0.975	31.891	-0.189	-0.189	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.043	-0.015	29.614	0.012	0.012	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.052	0.059	29.731	0.021	0.021	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.741	-0.871	26.880	0.401	0.401	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.014	-0.005	28.638	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.857	0.923	24.214	-0.459	-0.459	0.000	0.000	0.000	0.000
165	A	164	MET	0	0.049	0.038	29.101	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.044	0.036	31.543	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.805	0.881	32.532	-0.251	-0.251	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.058	-0.051	30.891	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.768	-0.861	34.603	0.205	0.205	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.026	-0.020	37.331	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.845	-0.916	36.005	0.218	0.218	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.023	0.004	38.182	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.008	-0.031	40.328	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.025	-0.021	42.405	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.018	0.008	41.927	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.061	-0.040	43.022	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.073	-0.018	46.570	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.055	-0.015	46.675	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.038	0.047	48.455	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	179	PRO	0	0.061	0.017	46.619	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.930	0.980	43.161	-0.161	-0.161	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.060	-0.022	46.896	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.913	-0.957	45.685	0.132	0.132	0.000	0.000	0.000	0.000
184	A	217	THR	0	0.009	0.005	38.302	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LEU	0	0.003	-0.001	33.892	0.003	0.003	0.000	0.000	0.000	0.000
186	A	219	SER	0	0.071	0.029	35.216	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.049	0.012	37.133	0.007	0.007	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.007	-0.004	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.933	-0.966	31.325	0.331	0.331	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.058	-0.034	34.361	0.003	0.003	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.002	0.008	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.927	0.978	29.603	-0.348	-0.348	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.052	0.014	34.758	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.953	-0.980	29.143	0.364	0.364	0.000	0.000	0.000	0.000
195	A	228	ALA	0	-0.028	-0.021	32.640	0.002	0.002	0.000	0.000	0.000	0.000
196	A	229	LEU	0	-0.029	-0.013	34.094	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	230	LYS	1	0.871	0.953	32.411	-0.330	-0.330	0.000	0.000	0.000	0.000
198	A	231	PHE	0	-0.006	0.009	36.465	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.005	-0.002	36.673	0.020	0.020	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.946	0.972	31.619	-0.335	-0.335	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.034	0.004	36.240	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.052	0.031	37.939	0.008	0.008	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.957	-0.986	34.668	0.282	0.282	0.000	0.000	0.000	0.000
204	A	237	ASN	0	-0.003	-0.016	39.456	0.010	0.010	0.000	0.000	0.000	0.000
205	A	238	TYR	0	0.011	0.004	37.705	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.877	0.959	34.676	-0.273	-0.273	0.000	0.000	0.000	0.000
207	A	240	THR	0	-0.049	-0.017	40.452	0.000	0.000	0.000	0.000	0.000	0.000
208	A	241	PRO	0	0.024	-0.002	42.567	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	242	GLY	0	-0.024	-0.020	45.079	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	243	TYR	0	-0.043	-0.030	45.700	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	244	VAL	0	0.008	-0.002	47.682	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	245	VAL	0	-0.017	-0.003	44.885	0.002	0.002	0.000	0.000	0.000	0.000
213	A	246	THR	0	0.049	0.027	48.261	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	247	PRO	0	0.016	-0.011	49.706	0.005	0.005	0.000	0.000	0.000	0.000
215	A	248	HIS	0	0.027	0.018	50.608	0.004	0.004	0.000	0.000	0.000	0.000
216	A	249	THR	0	0.012	0.016	45.869	0.004	0.004	0.000	0.000	0.000	0.000
217	A	250	MET	0	0.046	0.018	41.898	0.006	0.006	0.000	0.000	0.000	0.000
218	A	251	ASN	0	0.003	-0.002	44.918	0.009	0.009	0.000	0.000	0.000	0.000
219	A	252	LEU	0	-0.024	-0.004	47.075	0.003	0.003	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.022	-0.015	42.921	0.002	0.002	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.900	0.958	42.506	-0.161	-0.161	0.000	0.000	0.000	0.000
222	A	255	GLN	0	0.035	0.008	43.867	0.002	0.002	0.000	0.000	0.000	0.000
223	A	256	HIS	0	-0.066	-0.042	42.791	0.009	0.009	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.021	-0.016	38.749	0.003	0.003	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.912	-0.945	41.785	0.163	0.163	0.000	0.000	0.000	0.000
226	A	259	ILE	0	-0.042	-0.022	43.727	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	260	THR	0	-0.064	-0.027	42.308	0.003	0.003	0.000	0.000	0.000	0.000
228	A	261	GLY	0	0.050	0.015	40.021	0.004	0.004	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.039	-0.019	37.593	0.013	0.013	0.000	0.000	0.000	0.000
230	A	263	GLN	0	-0.021	-0.001	37.518	0.005	0.005	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.013	-0.014	37.860	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	265	ARG	1	0.914	0.964	40.526	-0.170	-0.170	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.014	-0.022	43.705	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	267	ARG	1	0.903	0.948	46.424	-0.141	-0.141	0.000	0.000	0.000	0.000
235	A	268	PHE	0	0.006	-0.003	49.973	0.002	0.002	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.046	-0.019	52.252	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	270	PRO	0	0.013	0.020	55.576	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.865	-0.937	58.498	0.087	0.087	0.000	0.000	0.000	0.000
239	A	272	PRO	0	-0.030	-0.013	62.062	0.001	0.001	0.000	0.000	0.000	0.000
240	A	273	ASN	0	0.002	0.014	63.246	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	GLY	0	0.025	0.018	63.381	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	275	ILE	0	-0.025	-0.021	62.930	0.000	0.000	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.003	0.010	56.157	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	HIS	0	0.062	0.033	57.797	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	ILE	0	0.091	0.033	53.448	0.004	0.004	0.000	0.000	0.000	0.000
246	A	279	GLY	0	0.032	0.015	53.953	0.005	0.005	0.000	0.000	0.000	0.000
247	A	280	HIS	0	0.007	-0.006	53.380	0.005	0.005	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.060	0.046	51.326	0.004	0.004	0.000	0.000	0.000	0.000
249	A	282	LYS	1	0.925	0.978	46.515	-0.151	-0.151	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.031	-0.011	48.505	0.007	0.007	0.000	0.000	0.000	0.000
251	A	284	ILE	0	-0.012	-0.001	48.978	0.006	0.006	0.000	0.000	0.000	0.000
252	A	285	ASN	0	0.032	0.019	45.400	0.011	0.011	0.000	0.000	0.000	0.000
253	A	286	PHE	0	-0.028	0.008	42.605	0.009	0.009	0.000	0.000	0.000	0.000
254	A	287	ASN	0	0.014	0.000	44.308	0.012	0.012	0.000	0.000	0.000	0.000
255	A	288	PHE	0	0.075	0.023	44.891	0.006	0.006	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.055	0.035	42.456	0.007	0.007	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.018	-0.003	38.348	0.017	0.017	0.000	0.000	0.000	0.000
258	A	291	ALA	0	0.013	0.015	39.669	0.012	0.012	0.000	0.000	0.000	0.000
259	A	292	LYS	1	1.003	1.001	39.249	-0.185	-0.185	0.000	0.000	0.000	0.000
260	A	293	ALA	0	-0.020	-0.019	36.414	0.011	0.011	0.000	0.000	0.000	0.000
261	A	294	ASN	0	-0.125	-0.079	35.073	0.042	0.042	0.000	0.000	0.000	0.000
262	A	295	ASN	0	-0.020	0.004	32.954	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.025	0.008	36.871	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	297	ILE	0	-0.014	-0.003	40.264	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	298	CYS	0	-0.032	-0.011	43.925	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.005	-0.003	46.858	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	300	LEU	0	0.000	0.004	50.482	0.001	0.001	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.779	0.851	52.726	-0.128	-0.128	0.000	0.000	0.000	0.000
269	A	302	PHE	0	0.014	-0.005	55.831	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	303	ASP	-1	-0.794	-0.895	59.225	0.096	0.096	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.749	-0.864	61.040	0.089	0.089	0.000	0.000	0.000	0.000
272	A	305	THR	0	-0.027	-0.016	62.998	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	306	ASN	0	-0.081	-0.062	65.576	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	307	PRO	0	-0.018	0.014	68.672	0.001	0.001	0.000	0.000	0.000	0.000
275	A	308	GLU	-1	-0.860	-0.928	68.868	0.075	0.075	0.000	0.000	0.000	0.000
276	A	309	LYS	1	0.914	0.952	71.278	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.878	-0.942	67.991	0.077	0.077	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.826	-0.912	68.986	0.071	0.071	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.068	0.024	67.355	0.002	0.002	0.000	0.000	0.000	0.000
280	A	313	LYS	1	0.951	0.987	66.029	-0.067	-0.067	0.000	0.000	0.000	0.000
281	A	314	PHE	0	0.000	-0.008	64.721	0.002	0.002	0.000	0.000	0.000	0.000
282	A	315	PHE	0	0.057	0.038	60.785	0.003	0.003	0.000	0.000	0.000	0.000
283	A	316	THR	0	0.004	-0.018	61.127	0.004	0.004	0.000	0.000	0.000	0.000
284	A	317	ALA	0	0.063	0.054	60.269	0.003	0.003	0.000	0.000	0.000	0.000
285	A	318	ILE	0	-0.046	-0.012	57.243	0.004	0.004	0.000	0.000	0.000	0.000
286	A	319	CYS	0	-0.061	-0.033	56.467	0.005	0.005	0.000	0.000	0.000	0.000
287	A	320	ASP	-1	-0.878	-0.937	55.501	0.101	0.101	0.000	0.000	0.000	0.000
288	A	321	MET	0	-0.075	-0.037	55.281	0.005	0.005	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.053	-0.023	50.970	0.005	0.005	0.000	0.000	0.000	0.000
290	A	323	ALA	0	0.045	0.024	50.947	0.006	0.006	0.000	0.000	0.000	0.000
291	A	324	TRP	0	-0.052	-0.020	50.969	0.004	0.004	0.000	0.000	0.000	0.000
292	A	325	LEU	0	-0.085	-0.042	49.421	0.001	0.001	0.000	0.000	0.000	0.000
293	A	326	GLY	0	0.017	0.018	47.054	0.007	0.007	0.000	0.000	0.000	0.000
294	A	327	TYR	0	-0.094	-0.084	43.553	0.014	0.014	0.000	0.000	0.000	0.000
295	A	328	THR	0	0.035	0.000	46.935	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	329	PRO	0	-0.039	-0.015	47.466	0.007	0.007	0.000	0.000	0.000	0.000
297	A	330	TYR	0	0.018	0.027	46.309	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.948	0.966	48.262	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	332	VAL	0	-0.011	0.000	51.850	0.002	0.002	0.000	0.000	0.000	0.000
300	A	333	THR	0	-0.054	-0.033	54.267	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	334	TYR	0	-0.015	-0.011	56.886	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.048	0.023	59.825	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	SER	0	-0.100	-0.091	60.691	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	ASP	-1	-0.851	-0.933	59.526	0.097	0.097	0.000	0.000	0.000	0.000
305	A	338	TYR	0	-0.085	-0.095	55.224	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	339	PHE	0	-0.003	0.005	61.306	0.000	0.000	0.000	0.000	0.000	0.000
307	A	340	ASP	-1	-0.886	-0.942	64.271	0.081	0.081	0.000	0.000	0.000	0.000
308	A	341	GLN	0	0.003	0.009	59.056	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	342	LEU	0	-0.017	-0.016	59.991	0.000	0.000	0.000	0.000	0.000	0.000
310	A	343	TYR	0	0.058	0.025	63.080	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	344	ALA	0	-0.026	-0.011	63.828	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	345	TRP	0	0.060	0.004	56.267	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	346	ALA	0	0.030	0.021	63.325	0.000	0.000	0.000	0.000	0.000	0.000
314	A	347	VAL	0	-0.041	-0.024	66.159	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	348	GLU	-1	-0.850	-0.929	62.676	0.084	0.084	0.000	0.000	0.000	0.000
316	A	349	LEU	0	-0.011	-0.010	62.176	0.000	0.000	0.000	0.000	0.000	0.000
317	A	350	ILE	0	-0.068	-0.016	65.645	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	351	ARG	1	0.920	0.955	67.483	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	352	ARG	1	0.799	0.884	59.305	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	353	GLY	0	-0.013	0.005	66.535	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	LEU	0	-0.037	-0.024	62.549	0.000	0.000	0.000	0.000	0.000	0.000
322	A	355	ALA	0	-0.009	-0.014	66.629	0.002	0.002	0.000	0.000	0.000	0.000
323	A	356	TYR	0	-0.025	-0.003	68.999	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.018	0.014	72.694	0.001	0.001	0.000	0.000	0.000	0.000
325	A	358	CYM	-1	-0.907	-0.845	74.945	0.062	0.062	0.000	0.000	0.000	0.000
326	A	359	HIS	0	0.029	-0.014	76.681	0.000	0.000	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.014	-0.036	76.632	0.000	0.000	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.950	0.983	78.179	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	362	GLY	0	-0.004	0.009	76.303	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	THR	0	0.019	0.005	71.630	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	LEU	0	-0.014	-0.012	74.566	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	PRO	0	0.036	0.025	75.196	0.001	0.001	0.000	0.000	0.000	0.000
333	A	373	SER	0	-0.011	-0.049	75.117	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	374	PRO	0	0.002	-0.007	76.961	0.001	0.001	0.000	0.000	0.000	0.000
335	A	375	TRP	0	0.033	0.008	77.789	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ARG	1	0.850	0.887	69.076	-0.071	-0.071	0.000	0.000	0.000	0.000
337	A	377	ASP	-1	-0.893	-0.943	73.538	0.067	0.067	0.000	0.000	0.000	0.000
338	A	378	ARG	1	0.760	0.890	75.832	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	379	PRO	0	0.031	0.018	76.272	0.002	0.002	0.000	0.000	0.000	0.000
340	A	380	MET	0	0.047	0.027	72.359	0.001	0.001	0.000	0.000	0.000	0.000
341	A	381	GLU	-1	-0.884	-0.961	74.938	0.062	0.062	0.000	0.000	0.000	0.000
342	A	382	GLU	-1	-0.858	-0.931	77.324	0.055	0.055	0.000	0.000	0.000	0.000
343	A	383	SER	0	0.036	0.006	73.887	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	LEU	0	-0.020	-0.004	71.593	0.001	0.001	0.000	0.000	0.000	0.000
345	A	385	LEU	0	0.007	0.013	75.101	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	LEU	0	-0.018	-0.023	78.088	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.053	0.024	69.621	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLU	-1	-0.832	-0.902	75.261	0.064	0.064	0.000	0.000	0.000	0.000
349	A	389	ALA	0	-0.037	-0.032	76.425	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	390	MET	0	-0.058	-0.015	73.749	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	391	ARG	1	0.875	0.941	72.117	-0.069	-0.069	0.000	0.000	0.000	0.000
352	A	392	LYS	1	0.828	0.911	75.909	-0.062	-0.062	0.000	0.000	0.000	0.000
353	A	393	GLY	0	0.061	0.028	78.775	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	394	LYS	1	0.889	0.950	80.490	-0.054	-0.054	0.000	0.000	0.000	0.000
355	A	395	PHE	0	0.018	0.010	79.949	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	396	SER	0	0.039	0.038	81.156	0.001	0.001	0.000	0.000	0.000	0.000
357	A	397	GLU	-1	-0.821	-0.920	78.463	0.062	0.062	0.000	0.000	0.000	0.000
358	A	398	GLY	0	-0.059	-0.029	78.073	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	399	GLU	-1	-0.957	-0.990	79.070	0.052	0.052	0.000	0.000	0.000	0.000
360	A	400	ALA	0	0.013	0.011	78.127	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	401	THR	0	-0.038	-0.004	72.666	0.002	0.002	0.000	0.000	0.000	0.000
362	A	402	LEU	0	0.011	0.012	68.654	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	403	ARG	1	0.829	0.888	69.456	-0.068	-0.068	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.033	0.028	61.593	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.805	0.893	66.774	-0.072	-0.072	0.000	0.000	0.000	0.000
366	A	406	LEU	0	-0.026	-0.012	61.663	0.001	0.001	0.000	0.000	0.000	0.000
367	A	407	VAL	0	-0.001	0.010	64.256	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	408	MET	0	-0.042	-0.026	61.898	0.004	0.004	0.000	0.000	0.000	0.000
369	A	409	GLU	-1	-0.855	-0.946	55.742	0.112	0.112	0.000	0.000	0.000	0.000
370	A	410	ASP	-1	-0.851	-0.904	60.547	0.088	0.088	0.000	0.000	0.000	0.000
371	A	411	GLY	0	0.012	0.002	62.934	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	412	LYS	1	0.831	0.915	64.963	-0.088	-0.088	0.000	0.000	0.000	0.000
373	A	413	MET	0	0.003	-0.004	66.323	0.002	0.002	0.000	0.000	0.000	0.000
374	A	414	ASP	-1	-0.760	-0.834	67.858	0.074	0.074	0.000	0.000	0.000	0.000
375	A	415	PRO	0	0.028	0.027	64.152	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	416	VAL	0	-0.005	-0.014	67.278	0.000	0.000	0.000	0.000	0.000	0.000
377	A	417	ALA	0	0.023	0.027	66.268	0.003	0.003	0.000	0.000	0.000	0.000
378	A	418	TYR	0	0.027	0.008	66.272	0.002	0.002	0.000	0.000	0.000	0.000
379	A	419	ARG	1	0.940	0.972	69.693	-0.076	-0.076	0.000	0.000	0.000	0.000
380	A	420	VAL	0	0.030	0.023	72.909	0.001	0.001	0.000	0.000	0.000	0.000
381	A	421	LYS	1	0.864	0.933	70.403	-0.074	-0.074	0.000	0.000	0.000	0.000
382	A	422	TYR	0	0.025	-0.023	75.807	0.001	0.001	0.000	0.000	0.000	0.000
383	A	423	THR	0	-0.063	-0.010	75.192	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	424	PRO	0	-0.015	-0.013	75.176	0.001	0.001	0.000	0.000	0.000	0.000
385	A	425	HIS	0	0.004	-0.009	66.745	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	426	HIS	0	-0.017	0.002	67.394	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	427	ARG	1	0.892	0.964	62.613	-0.090	-0.090	0.000	0.000	0.000	0.000
388	A	428	THR	0	-0.048	-0.032	67.666	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	429	GLY	0	0.048	0.024	70.257	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	430	ASP	-1	-0.928	-0.962	73.733	0.062	0.062	0.000	0.000	0.000	0.000
391	A	431	LYS	1	0.947	0.982	68.486	-0.076	-0.076	0.000	0.000	0.000	0.000
392	A	432	TRP	0	-0.063	-0.030	68.305	0.000	0.000	0.000	0.000	0.000	0.000
393	A	433	CYS	0	0.006	0.030	73.324	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	434	ILE	0	-0.043	-0.019	71.282	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	435	TYR	0	0.022	0.003	68.673	0.002	0.002	0.000	0.000	0.000	0.000
396	A	436	PRO	0	-0.009	0.011	64.440	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	437	THR	0	-0.065	-0.066	65.325	0.001	0.001	0.000	0.000	0.000	0.000
398	A	438	TYR	0	0.041	0.024	57.851	0.003	0.003	0.000	0.000	0.000	0.000
399	A	439	ASP	-1	-0.835	-0.925	59.761	0.104	0.104	0.000	0.000	0.000	0.000
400	A	440	TYR	0	-0.003	-0.026	59.244	0.004	0.004	0.000	0.000	0.000	0.000
401	A	441	THR	0	0.019	-0.002	59.902	0.002	0.002	0.000	0.000	0.000	0.000
402	A	442	HIS	0	-0.030	-0.032	56.290	0.007	0.007	0.000	0.000	0.000	0.000
403	A	443	CYS	0	-0.022	0.022	54.803	0.004	0.004	0.000	0.000	0.000	0.000
404	A	444	LEU	0	0.067	0.021	54.680	0.004	0.004	0.000	0.000	0.000	0.000
405	A	445	CYS	0	-0.047	-0.019	55.859	0.001	0.001	0.000	0.000	0.000	0.000
406	A	446	ASP	-1	-0.732	-0.802	51.136	0.139	0.139	0.000	0.000	0.000	0.000
407	A	447	SER	0	-0.058	-0.028	50.976	0.005	0.005	0.000	0.000	0.000	0.000
408	A	448	ILE	0	0.023	0.011	51.595	0.003	0.003	0.000	0.000	0.000	0.000
409	A	449	GLU	-1	-0.786	-0.828	51.010	0.129	0.129	0.000	0.000	0.000	0.000
410	A	450	HIS	0	0.038	0.026	46.902	0.013	0.013	0.000	0.000	0.000	0.000
411	A	451	ILE	0	0.003	0.017	46.459	0.009	0.009	0.000	0.000	0.000	0.000
412	A	452	THR	0	0.004	0.006	41.847	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	453	HIS	0	-0.005	0.026	39.703	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	454	SER	0	-0.025	-0.019	44.821	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	455	LEU	0	0.007	0.003	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	456	CYS	0	-0.044	-0.021	48.432	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	457	THR	0	-0.003	0.010	51.111	0.003	0.003	0.000	0.000	0.000	0.000
418	A	458	LYS	1	0.935	0.976	49.666	-0.142	-0.142	0.000	0.000	0.000	0.000
419	A	459	GLU	-1	-0.785	-0.898	55.294	0.103	0.103	0.000	0.000	0.000	0.000
420	A	460	PHE	0	-0.022	-0.004	58.241	0.001	0.001	0.000	0.000	0.000	0.000
421	A	461	GLN	0	-0.069	-0.040	58.935	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	462	ALA	0	0.070	0.039	53.655	0.002	0.002	0.000	0.000	0.000	0.000
423	A	463	ARG	1	0.833	0.923	55.579	-0.100	-0.100	0.000	0.000	0.000	0.000
424	A	464	ARG	1	1.007	1.046	47.488	-0.154	-0.154	0.000	0.000	0.000	0.000
425	A	465	SER	0	0.006	0.010	53.663	0.001	0.001	0.000	0.000	0.000	0.000
426	A	466	SER	0	-0.070	-0.077	55.102	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	467	TYR	0	-0.012	-0.044	51.126	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	468	PHE	0	0.040	-0.005	48.277	0.001	0.001	0.000	0.000	0.000	0.000
429	A	469	TRP	0	-0.020	0.006	53.853	0.000	0.000	0.000	0.000	0.000	0.000
430	A	470	LEU	0	0.016	0.013	57.237	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	471	CYS	0	0.003	-0.004	53.485	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	472	ASN	0	-0.006	-0.014	52.122	0.002	0.002	0.000	0.000	0.000	0.000
433	A	473	ALA	0	-0.007	0.016	55.396	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	474	LEU	0	-0.052	-0.016	58.118	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	475	ASP	-1	-0.895	-0.924	54.936	0.109	0.109	0.000	0.000	0.000	0.000
436	A	476	VAL	0	0.001	0.005	53.960	0.002	0.002	0.000	0.000	0.000	0.000
437	A	477	TYR	0	-0.010	-0.056	45.584	0.005	0.005	0.000	0.000	0.000	0.000
438	A	478	CYS	0	0.026	0.029	49.120	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	479	PRO	0	0.029	0.043	47.216	0.008	0.008	0.000	0.000	0.000	0.000
440	A	480	VAL	0	0.000	0.008	43.535	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	481	GLN	0	-0.021	-0.007	46.674	0.000	0.000	0.000	0.000	0.000	0.000
442	A	482	TRP	0	0.032	-0.003	44.264	0.001	0.001	0.000	0.000	0.000	0.000
443	A	483	GLU	-1	-0.848	-0.947	47.530	0.139	0.139	0.000	0.000	0.000	0.000
444	A	484	TYR	0	-0.036	-0.021	47.452	0.005	0.005	0.000	0.000	0.000	0.000
445	A	485	GLY	0	-0.039	-0.025	49.176	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	486	ARG	1	0.871	0.938	51.417	-0.101	-0.101	0.000	0.000	0.000	0.000
447	A	487	LEU	0	0.033	0.017	51.409	0.002	0.002	0.000	0.000	0.000	0.000
448	A	488	ASN	0	-0.022	-0.024	54.116	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	489	LEU	0	-0.030	0.001	55.070	0.003	0.003	0.000	0.000	0.000	0.000
450	A	490	HIS	0	0.024	0.009	58.793	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	491	TYR	0	-0.004	0.019	61.764	0.001	0.001	0.000	0.000	0.000	0.000
452	A	492	ALA	0	-0.022	0.011	62.033	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	493	VAL	0	0.043	0.033	64.058	0.000	0.000	0.000	0.000	0.000	0.000
454	A	494	VAL	0	-0.014	-0.028	61.341	0.000	0.000	0.000	0.000	0.000	0.000
455	A	495	SER	0	-0.030	-0.015	64.600	0.000	0.000	0.000	0.000	0.000	0.000
456	A	496	LYS	1	0.908	0.952	66.802	-0.078	-0.078	0.000	0.000	0.000	0.000
457	A	497	ARG	1	0.979	0.982	68.219	-0.069	-0.069	0.000	0.000	0.000	0.000
458	A	498	LYS	1	0.871	0.938	69.347	-0.074	-0.074	0.000	0.000	0.000	0.000
459	A	499	ILE	0	0.065	0.036	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	500	LEU	0	0.010	-0.005	70.053	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	501	GLN	0	-0.017	-0.012	72.666	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	502	LEU	0	-0.002	0.001	70.118	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	503	VAL	0	-0.001	0.015	71.596	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	504	ALA	0	-0.034	-0.010	74.487	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	505	THR	0	-0.070	-0.040	76.991	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	506	GLY	0	0.025	0.018	77.288	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	507	ALA	0	-0.002	0.017	74.877	0.000	0.000	0.000	0.000	0.000	0.000
468	A	508	VAL	0	-0.032	-0.020	69.871	0.001	0.001	0.000	0.000	0.000	0.000
469	A	509	ARG	1	0.822	0.926	68.687	-0.066	-0.066	0.000	0.000	0.000	0.000
470	A	510	ASP	-1	-0.801	-0.891	70.042	0.068	0.068	0.000	0.000	0.000	0.000
471	A	511	TRP	0	-0.043	-0.047	63.514	0.003	0.003	0.000	0.000	0.000	0.000
472	A	512	ASP	-1	-0.844	-0.943	65.122	0.076	0.076	0.000	0.000	0.000	0.000
473	A	513	ASP	-1	-0.798	-0.916	65.280	0.070	0.070	0.000	0.000	0.000	0.000
474	A	514	PRO	0	-0.006	-0.005	64.028	0.002	0.002	0.000	0.000	0.000	0.000
475	A	515	ARG	1	0.869	0.936	64.276	-0.063	-0.063	0.000	0.000	0.000	0.000
476	A	516	LEU	0	-0.063	-0.021	65.166	0.001	0.001	0.000	0.000	0.000	0.000
477	A	517	PHE	0	0.031	0.002	59.296	0.002	0.002	0.000	0.000	0.000	0.000
478	A	518	THR	0	-0.018	-0.019	59.968	0.005	0.005	0.000	0.000	0.000	0.000
479	A	519	LEU	0	-0.001	-0.017	54.780	0.000	0.000	0.000	0.000	0.000	0.000
480	A	520	THR	0	0.035	0.011	58.379	0.001	0.001	0.000	0.000	0.000	0.000
481	A	521	ALA	0	0.003	0.021	60.717	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	522	LEU	0	-0.034	-0.011	56.546	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	523	ARG	1	0.965	1.005	57.308	-0.094	-0.094	0.000	0.000	0.000	0.000
484	A	524	ARG	1	0.836	0.925	58.607	-0.072	-0.072	0.000	0.000	0.000	0.000
485	A	525	ARG	1	0.795	0.888	60.079	-0.087	-0.087	0.000	0.000	0.000	0.000
486	A	526	GLY	0	0.024	0.021	59.153	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	527	PHE	0	-0.049	-0.028	54.771	0.002	0.002	0.000	0.000	0.000	0.000
488	A	528	PRO	0	0.008	0.012	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	529	PRO	0	0.063	0.025	49.677	0.002	0.002	0.000	0.000	0.000	0.000
490	A	530	GLU	-1	-0.798	-0.926	46.352	0.135	0.135	0.000	0.000	0.000	0.000
491	A	531	ALA	0	-0.022	0.011	47.069	0.006	0.006	0.000	0.000	0.000	0.000
492	A	532	ILE	0	0.026	0.013	49.044	0.003	0.003	0.000	0.000	0.000	0.000
493	A	533	ASN	0	0.008	-0.005	45.483	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	534	ASN	0	0.022	0.008	43.686	0.013	0.013	0.000	0.000	0.000	0.000
495	A	535	PHE	0	-0.012	-0.013	45.437	0.004	0.004	0.000	0.000	0.000	0.000
496	A	536	CYS	0	-0.069	-0.039	47.064	0.001	0.001	0.000	0.000	0.000	0.000
497	A	537	ALA	0	-0.020	-0.016	41.755	0.005	0.005	0.000	0.000	0.000	0.000
498	A	538	ARG	1	0.920	0.961	42.829	-0.143	-0.143	0.000	0.000	0.000	0.000
499	A	539	VAL	0	-0.048	-0.004	44.348	0.000	0.000	0.000	0.000	0.000	0.000
500	A	540	GLY	0	0.051	0.043	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	541	VAL	0	-0.043	-0.019	40.213	-0.006	-0.006	0.000	0.000	0.000	0.000
502	A	542	THR	0	-0.030	-0.034	42.635	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	543	VAL	0	0.049	0.032	45.161	0.000	0.000	0.000	0.000	0.000	0.000
504	A	544	ALA	0	0.000	-0.014	48.418	0.000	0.000	0.000	0.000	0.000	0.000
505	A	545	GLN	0	0.002	0.008	52.149	0.001	0.001	0.000	0.000	0.000	0.000
506	A	546	THR	0	-0.032	-0.022	51.693	0.000	0.000	0.000	0.000	0.000	0.000
507	A	547	THR	0	-0.017	-0.020	54.488	0.003	0.003	0.000	0.000	0.000	0.000
508	A	548	MET	0	-0.002	-0.003	50.100	0.000	0.000	0.000	0.000	0.000	0.000
509	A	549	GLU	-1	-0.797	-0.898	56.222	0.083	0.083	0.000	0.000	0.000	0.000
510	A	550	PRO	0	0.042	0.012	56.115	0.004	0.004	0.000	0.000	0.000	0.000
511	A	551	HIS	0	0.099	0.051	55.155	0.001	0.001	0.000	0.000	0.000	0.000
512	A	552	LEU	0	-0.043	-0.018	51.756	0.003	0.003	0.000	0.000	0.000	0.000
513	A	553	LEU	0	-0.038	-0.010	51.696	0.005	0.005	0.000	0.000	0.000	0.000
514	A	554	GLU	-1	-0.859	-0.944	52.714	0.090	0.090	0.000	0.000	0.000	0.000
515	A	555	ALA	0	-0.004	0.007	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	556	CYS	0	0.003	0.000	48.568	0.004	0.004	0.000	0.000	0.000	0.000
517	A	557	VAL	0	-0.052	-0.021	49.983	0.002	0.002	0.000	0.000	0.000	0.000
518	A	558	ARG	1	0.810	0.873	52.089	-0.093	-0.093	0.000	0.000	0.000	0.000
519	A	559	ASP	-1	-0.913	-0.964	46.876	0.119	0.119	0.000	0.000	0.000	0.000
520	A	560	VAL	0	-0.028	0.002	47.162	0.004	0.004	0.000	0.000	0.000	0.000
521	A	561	LEU	0	-0.027	-0.022	48.985	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	562	ASN	0	-0.020	0.010	48.898	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	563	ASP	-1	-0.872	-0.920	44.802	0.122	0.122	0.000	0.000	0.000	0.000
524	A	564	THR	0	-0.097	-0.066	47.948	0.003	0.003	0.000	0.000	0.000	0.000
525	A	565	ALA	0	-0.051	-0.034	50.242	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	566	PRO	0	-0.031	0.011	53.920	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	567	ARG	1	0.839	0.920	55.042	-0.066	-0.066	0.000	0.000	0.000	0.000
528	A	568	ALA	0	0.008	0.009	57.600	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	569	MET	0	-0.030	-0.012	61.282	0.000	0.000	0.000	0.000	0.000	0.000
530	A	570	ALA	0	0.051	0.018	64.265	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	571	VAL	0	-0.053	-0.007	67.277	0.001	0.001	0.000	0.000	0.000	0.000
532	A	572	LEU	0	0.019	0.006	69.970	0.000	0.000	0.000	0.000	0.000	0.000
533	A	573	GLU	-1	-0.844	-0.924	72.734	0.043	0.043	0.000	0.000	0.000	0.000
534	A	574	SER	0	-0.040	-0.003	74.273	0.000	0.000	0.000	0.000	0.000	0.000
535	A	575	LEU	0	-0.007	-0.003	75.660	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	576	ARG	1	0.935	0.967	76.606	-0.032	-0.032	0.000	0.000	0.000	0.000
537	A	577	VAL	0	0.003	-0.002	75.040	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	578	ILE	0	-0.046	-0.020	77.826	0.000	0.000	0.000	0.000	0.000	0.000
539	A	579	ILE	0	-0.057	0.082	74.089	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	580	THR	0	-0.041	-0.037	78.414	0.000	0.000	0.000	0.000	0.000	0.000
541	A	581	ASN	0	0.008	0.001	76.171	0.000	0.000	0.000	0.000	0.000	0.000
542	A	582	PHE	0	-0.052	-0.026	73.243	0.000	0.000	0.000	0.000	0.000	0.000
543	A	583	PRO	0	-0.017	-0.028	72.364	0.000	0.000	0.000	0.000	0.000	0.000
544	A	584	ALA	0	0.041	0.041	75.274	0.000	0.000	0.000	0.000	0.000	0.000
545	A	585	ALA	0	0.013	0.011	73.961	0.000	0.000	0.000	0.000	0.000	0.000
546	A	586	LYS	1	0.887	0.951	66.760	-0.032	-0.032	0.000	0.000	0.000	0.000
547	A	587	SER	0	0.015	-0.006	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	588	LEU	0	0.010	-0.006	68.088	0.001	0.001	0.000	0.000	0.000	0.000
549	A	589	ASP	-1	-0.879	-0.924	64.108	0.046	0.046	0.000	0.000	0.000	0.000
550	A	590	ILE	0	-0.043	-0.020	62.955	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	591	GLN	0	0.007	0.008	56.289	0.001	0.001	0.000	0.000	0.000	0.000
552	A	592	VAL	0	-0.011	-0.009	58.966	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	593	PRO	0	0.032	0.014	53.887	0.001	0.001	0.000	0.000	0.000	0.000
554	A	594	ASN	0	0.001	0.006	53.001	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	595	PHE	0	0.046	-0.010	49.990	0.002	0.002	0.000	0.000	0.000	0.000
556	A	596	PRO	0	0.033	0.015	50.942	0.000	0.000	0.000	0.000	0.000	0.000
557	A	597	ALA	0	-0.003	0.003	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	598	ASH	0	-0.035	-0.059	44.331	0.004	0.004	0.000	0.000	0.000	0.000
559	A	599	GLU	-1	-0.795	-0.897	47.124	0.070	0.070	0.000	0.000	0.000	0.000
560	A	600	THR	0	-0.086	-0.005	43.414	0.000	0.000	0.000	0.000	0.000	0.000
561	A	601	LYS	1	0.864	0.943	46.318	-0.103	-0.103	0.000	0.000	0.000	0.000
562	A	602	GLY	0	0.003	0.017	48.887	0.000	0.000	0.000	0.000	0.000	0.000
563	A	603	PHE	0	-0.045	-0.035	51.875	0.000	0.000	0.000	0.000	0.000	0.000
564	A	604	HIS	0	-0.002	0.009	55.604	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	605	GLN	0	-0.037	-0.023	59.132	0.001	0.001	0.000	0.000	0.000	0.000
566	A	606	VAL	0	0.032	0.017	62.435	0.000	0.000	0.000	0.000	0.000	0.000
567	A	607	PRO	0	0.030	0.004	65.248	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	608	PHE	0	-0.046	-0.019	68.292	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	609	ALA	0	-0.022	0.002	70.174	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	610	PRO	0	0.031	-0.073	73.342	0.001	0.001	0.000	0.000	0.000	0.000
571	A	611	ILE	0	-0.026	-0.029	75.467	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	612	VAL	0	0.007	0.011	70.851	0.001	0.001	0.000	0.000	0.000	0.000
573	A	613	PHE	0	0.011	0.012	73.188	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	614	ILE	0	0.011	-0.011	70.635	0.001	0.001	0.000	0.000	0.000	0.000
575	A	615	GLU	-1	-0.755	-0.862	68.963	0.050	0.050	0.000	0.000	0.000	0.000
576	A	616	ARG	1	0.849	0.899	72.561	-0.038	-0.038	0.000	0.000	0.000	0.000
577	A	617	THR	0	-0.041	-0.041	71.404	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	618	ASP	-1	-0.897	-0.949	69.079	0.046	0.046	0.000	0.000	0.000	0.000
579	A	619	PHE	0	-0.048	-0.031	72.363	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	620	LYS	1	0.795	0.884	75.718	-0.034	-0.034	0.000	0.000	0.000	0.000
581	A	621	GLU	-1	-0.920	-0.961	77.537	0.030	0.030	0.000	0.000	0.000	0.000
582	A	622	GLU	-1	-0.916	-0.967	79.850	0.027	0.027	0.000	0.000	0.000	0.000
583	A	623	PRO	0	0.003	0.028	77.113	0.001	0.001	0.000	0.000	0.000	0.000
584	A	624	GLU	-1	-0.848	-0.936	73.352	0.036	0.036	0.000	0.000	0.000	0.000
585	A	625	PRO	0	-0.058	-0.027	71.169	0.000	0.000	0.000	0.000	0.000	0.000
586	A	626	GLY	0	0.012	0.012	68.908	0.000	0.000	0.000	0.000	0.000	0.000
587	A	627	PHE	0	-0.002	-0.004	69.708	0.001	0.001	0.000	0.000	0.000	0.000
588	A	628	LYS	1	0.830	0.916	67.527	-0.044	-0.044	0.000	0.000	0.000	0.000
589	A	629	ARG	1	0.900	0.951	70.288	-0.034	-0.034	0.000	0.000	0.000	0.000
590	A	639	ARG	1	0.885	0.951	66.527	-0.040	-0.040	0.000	0.000	0.000	0.000
591	A	640	HIS	0	-0.009	-0.024	59.172	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	641	THR	0	0.007	0.006	61.082	0.000	0.000	0.000	0.000	0.000	0.000
593	A	642	GLY	0	0.002	0.004	63.039	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	643	TYR	0	-0.056	-0.036	66.056	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	644	VAL	0	0.054	0.008	67.338	0.002	0.002	0.000	0.000	0.000	0.000
596	A	645	ILE	0	-0.051	-0.031	69.632	0.000	0.000	0.000	0.000	0.000	0.000
597	A	646	GLU	-1	-0.795	-0.898	73.056	0.031	0.031	0.000	0.000	0.000	0.000
598	A	647	LEU	0	0.034	0.010	75.472	0.000	0.000	0.000	0.000	0.000	0.000
599	A	648	GLN	0	-0.076	-0.022	78.460	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	649	HIS	0	0.016	0.005	81.516	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	650	VAL	0	0.031	0.007	81.869	0.001	0.001	0.000	0.000	0.000	0.000
602	A	651	VAL	0	-0.059	-0.017	84.331	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	652	LYS	1	0.869	0.906	86.337	-0.026	-0.026	0.000	0.000	0.000	0.000
604	A	653	GLY	0	0.015	0.030	88.072	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	654	PRO	0	-0.022	-0.031	89.833	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	655	SER	0	-0.031	-0.006	90.347	0.000	0.000	0.000	0.000	0.000	0.000
607	A	656	GLY	0	0.095	0.038	87.684	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	657	CYS	0	-0.085	-0.031	85.347	0.001	0.001	0.000	0.000	0.000	0.000
609	A	658	VAL	0	0.098	0.052	81.805	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	659	GLU	-1	-0.816	-0.892	83.038	0.034	0.034	0.000	0.000	0.000	0.000
611	A	660	SER	0	-0.059	-0.048	81.714	0.001	0.001	0.000	0.000	0.000	0.000
612	A	661	LEU	0	0.052	0.023	77.525	0.000	0.000	0.000	0.000	0.000	0.000
613	A	662	GLU	-1	-0.832	-0.880	80.628	0.025	0.025	0.000	0.000	0.000	0.000
614	A	663	VAL	0	-0.012	-0.002	75.329	0.000	0.000	0.000	0.000	0.000	0.000
615	A	664	THR	0	-0.077	-0.060	76.353	0.000	0.000	0.000	0.000	0.000	0.000
616	A	665	CYM	-1	-0.622	-0.703	72.650	0.026	0.026	0.000	0.000	0.000	0.000
617	A	666	ARG	1	0.647	0.723	69.535	-0.024	-0.024	0.000	0.000	0.000	0.000
618	A	667	ARG	1	0.912	0.931	62.463	-0.029	-0.029	0.000	0.000	0.000	0.000
619	A	668	ALA	0	-0.034	-0.005	64.972	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	669	ASP	-1	-0.825	-0.883	60.289	0.030	0.030	0.000	0.000	0.000	0.000
621	A	670	ALA	0	0.057	0.011	60.317	0.002	0.002	0.000	0.000	0.000	0.000
622	A	671	GLY	0	-0.019	-0.005	62.353	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	672	GLU	-1	-0.884	-0.927	57.224	0.044	0.044	0.000	0.000	0.000	0.000
624	A	673	LYS	1	0.777	0.883	58.964	-0.038	-0.038	0.000	0.000	0.000	0.000
625	A	674	PRO	0	-0.017	-0.018	63.117	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	675	LYN	0	0.034	0.033	65.093	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	676	ALA	0	0.054	0.003	64.232	0.001	0.001	0.000	0.000	0.000	0.000
628	A	677	PHE	0	-0.041	0.027	58.313	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	678	ILE	0	0.010	0.018	63.872	0.002	0.002	0.000	0.000	0.000	0.000
630	A	679	HIS	0	0.016	-0.006	64.279	0.000	0.000	0.000	0.000	0.000	0.000
631	A	680	TRP	0	0.004	-0.010	65.361	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	681	VAL	0	0.043	0.019	67.608	0.001	0.001	0.000	0.000	0.000	0.000
633	A	682	SER	0	-0.056	-0.029	69.645	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	683	GLN	0	-0.024	-0.028	70.764	0.000	0.000	0.000	0.000	0.000	0.000
635	A	684	PRO	0	0.019	0.019	71.173	0.001	0.001	0.000	0.000	0.000	0.000
636	A	685	LEU	0	0.043	0.026	68.462	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	686	MET	0	-0.007	-0.004	71.656	0.001	0.001	0.000	0.000	0.000	0.000
638	A	687	CYS	0	-0.037	-0.003	69.653	0.001	0.001	0.000	0.000	0.000	0.000
639	A	688	GLU	-1	-0.892	-0.937	71.691	0.054	0.054	0.000	0.000	0.000	0.000
640	A	689	VAL	0	0.020	0.009	67.728	0.002	0.002	0.000	0.000	0.000	0.000
641	A	690	ARG	1	0.910	0.971	69.026	-0.063	-0.063	0.000	0.000	0.000	0.000
642	A	691	LEU	0	0.023	0.008	67.582	0.003	0.003	0.000	0.000	0.000	0.000
643	A	692	TYR	0	-0.043	-0.032	66.656	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	693	GLU	-1	-0.795	-0.877	67.633	0.065	0.065	0.000	0.000	0.000	0.000
645	A	694	ARG	1	0.734	0.852	66.776	-0.062	-0.062	0.000	0.000	0.000	0.000
646	A	695	LEU	0	-0.020	-0.009	67.561	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	696	PHE	0	-0.011	-0.004	67.785	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	697	GLN	0	0.019	0.035	68.984	0.002	0.002	0.000	0.000	0.000	0.000
649	A	698	HIS	1	0.848	0.905	68.979	-0.063	-0.063	0.000	0.000	0.000	0.000
650	A	699	LYS	1	0.885	0.944	60.006	-0.081	-0.081	0.000	0.000	0.000	0.000
651	A	700	ASN	0	-0.023	-0.061	64.014	0.004	0.004	0.000	0.000	0.000	0.000
652	A	701	PRO	0	-0.032	0.002	63.775	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	702	GLU	-1	-0.757	-0.905	65.952	0.075	0.075	0.000	0.000	0.000	0.000
654	A	703	ASP	-1	-0.957	-0.980	67.314	0.073	0.073	0.000	0.000	0.000	0.000
655	A	704	PRO	0	-0.026	-0.021	69.261	0.000	0.000	0.000	0.000	0.000	0.000
656	A	705	THR	0	0.006	-0.019	65.943	0.000	0.000	0.000	0.000	0.000	0.000
657	A	706	GLU	-1	-0.830	-0.913	68.374	0.070	0.070	0.000	0.000	0.000	0.000
658	A	707	VAL	0	-0.072	-0.039	71.489	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	708	PRO	0	-0.018	0.023	72.982	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	709	GLY	0	-0.003	0.007	75.891	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	710	GLY	0	-0.004	-0.018	76.567	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	711	PHE	0	0.010	0.005	71.816	0.000	0.000	0.000	0.000	0.000	0.000
663	A	712	LEU	0	-0.001	-0.010	73.590	0.001	0.001	0.000	0.000	0.000	0.000
664	A	713	SER	0	0.015	0.000	76.209	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	714	ASP	-1	-0.846	-0.915	72.166	0.063	0.063	0.000	0.000	0.000	0.000
666	A	715	LEU	0	0.001	0.008	73.197	0.001	0.001	0.000	0.000	0.000	0.000
667	A	716	ASN	0	0.000	-0.004	71.790	-0.003	-0.003	0.000	0.000	0.000	0.000
668	A	717	LEU	0	-0.006	-0.017	74.418	0.000	0.000	0.000	0.000	0.000	0.000
669	A	718	ALA	0	-0.043	0.009	73.378	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	719	SER	0	0.006	-0.003	72.799	0.000	0.000	0.000	0.000	0.000	0.000
671	A	720	LEU	0	-0.017	-0.022	71.537	0.002	0.002	0.000	0.000	0.000	0.000
672	A	721	HIS	0	0.020	0.010	71.680	-0.003	-0.003	0.000	0.000	0.000	0.000
673	A	722	VAL	0	-0.015	-0.006	72.632	0.002	0.002	0.000	0.000	0.000	0.000
674	A	723	VAL	0	-0.010	0.000	71.693	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	724	ASP	-1	-0.938	-0.969	74.714	0.047	0.047	0.000	0.000	0.000	0.000
676	A	725	ALA	0	-0.062	-0.042	74.494	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	726	ALA	0	0.050	0.059	72.435	-0.002	-0.002	0.000	0.000	0.000	0.000
678	A	727	LEU	0	-0.029	-0.022	72.494	0.000	0.000	0.000	0.000	0.000	0.000
679	A	728	VAL	0	-0.023	-0.050	66.237	0.001	0.001	0.000	0.000	0.000	0.000
680	A	729	ASP	-1	-0.763	-0.885	64.317	0.053	0.053	0.000	0.000	0.000	0.000
681	A	730	CYS	0	-0.046	-0.026	65.548	0.001	0.001	0.000	0.000	0.000	0.000
682	A	731	SER	0	0.004	0.004	60.274	0.001	0.001	0.000	0.000	0.000	0.000
683	A	732	VAL	0	-0.049	-0.011	62.185	0.003	0.003	0.000	0.000	0.000	0.000
684	A	733	ALA	0	0.015	0.013	64.033	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	734	LEU	0	-0.034	-0.020	62.494	0.000	0.000	0.000	0.000	0.000	0.000
686	A	735	ALA	0	0.004	0.008	61.817	0.003	0.003	0.000	0.000	0.000	0.000
687	A	736	LYS	1	0.858	0.920	60.645	-0.073	-0.073	0.000	0.000	0.000	0.000
688	A	737	PRO	0	0.062	0.002	61.578	0.001	0.001	0.000	0.000	0.000	0.000
689	A	738	PHE	0	-0.021	-0.024	58.074	0.003	0.003	0.000	0.000	0.000	0.000
690	A	739	ASP	-1	-0.828	-0.891	57.520	0.090	0.090	0.000	0.000	0.000	0.000
691	A	740	LYS	1	0.837	0.912	54.628	-0.102	-0.102	0.000	0.000	0.000	0.000
692	A	741	PHE	0	0.034	0.006	56.809	0.001	0.001	0.000	0.000	0.000	0.000
693	A	742	GLN	0	0.005	-0.009	55.290	0.002	0.002	0.000	0.000	0.000	0.000
694	A	743	PHE	0	0.007	0.008	58.354	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	744	GLU	-1	-0.744	-0.881	58.884	0.063	0.063	0.000	0.000	0.000	0.000
696	A	745	ARG	1	0.806	0.897	60.492	-0.054	-0.054	0.000	0.000	0.000	0.000
697	A	746	LEU	0	-0.047	-0.007	62.541	0.000	0.000	0.000	0.000	0.000	0.000
698	A	747	GLY	0	-0.008	-0.009	59.861	0.001	0.001	0.000	0.000	0.000	0.000
699	A	748	TYR	0	-0.011	0.001	53.563	0.000	0.000	0.000	0.000	0.000	0.000
700	A	749	PHE	0	0.009	-0.003	59.135	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	750	SER	0	-0.018	0.003	59.488	0.003	0.003	0.000	0.000	0.000	0.000
702	A	751	VAL	0	-0.020	0.016	61.286	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	752	ASP	-1	-0.705	-0.842	63.176	0.072	0.072	0.000	0.000	0.000	0.000
704	A	753	PRO	0	-0.041	-0.021	63.886	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	754	ASP	-1	-0.877	-0.930	66.174	0.063	0.063	0.000	0.000	0.000	0.000
706	A	755	SER	0	-0.094	-0.040	66.984	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	756	HIS	0	0.022	0.012	67.880	0.001	0.001	0.000	0.000	0.000	0.000
708	A	757	GLN	0	0.019	-0.002	66.068	0.001	0.001	0.000	0.000	0.000	0.000
709	A	758	GLY	0	-0.011	0.006	69.961	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	759	LYS	1	0.885	0.943	73.487	-0.054	-0.054	0.000	0.000	0.000	0.000
711	A	760	LEU	0	0.049	0.025	67.013	0.001	0.001	0.000	0.000	0.000	0.000
712	A	761	VAL	0	-0.019	-0.020	68.785	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	762	PHE	0	0.026	0.009	63.327	0.002	0.002	0.000	0.000	0.000	0.000
714	A	763	ASN	0	-0.022	-0.045	64.150	-0.004	-0.004	0.000	0.000	0.000	0.000
715	A	764	ARG	1	0.973	1.002	62.083	-0.073	-0.073	0.000	0.000	0.000	0.000
716	A	765	THR	0	-0.050	-0.030	57.888	0.001	0.001	0.000	0.000	0.000	0.000
717	A	766	VAL	0	-0.051	-0.039	55.963	0.001	0.001	0.000	0.000	0.000	0.000
718	A	767	THR	0	0.022	0.023	59.449	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	768	LEU	0	0.043	0.017	54.758	0.004	0.004	0.000	0.000	0.000	0.000
720	A	769	LYS	1	0.860	0.906	55.693	-0.066	-0.066	0.000	0.000	0.000	0.000
721	A	770	GLU	-1	-0.817	-0.886	54.274	0.090	0.090	0.000	0.000	0.000	0.000
722	A	771	ASP	-1	-0.878	-0.906	56.744	0.071	0.071	0.000	0.000	0.000	0.000

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