FMO DATABASE

FMODB ID: 7M2KK

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	OptHSide
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	-16414592.012328
FMO2-HF: Nuclear repulsion	16125295.581519
FMO2-HF: Total energy	-289296.430809
FMO2-MP2: Total energy	-290135.595873

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.
-14.76	-13.422	14.826	-6.665	-9.501	0.004

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 : 0.013

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	0.018	0.009	2.338	-2.889	-0.568	1.430	-1.366	-2.385	0.002
4	A	3	ALA	0	-0.022	-0.008	2.969	-0.727	0.041	0.129	-0.095	-0.802	-0.001
5	A	4	LEU	0	-0.016	0.019	4.424	0.162	0.347	-0.001	-0.019	-0.166	0.000
6	A	5	ASP	-1	-0.739	-0.838	7.302	0.143	0.143	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.012	-0.012	10.764	0.124	0.124	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.019	0.026	12.136	0.105	0.105	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.005	-0.029	10.634	0.117	0.117	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.014	0.007	7.124	0.231	0.231	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.004	-0.021	9.872	0.164	0.164	0.000	0.000	0.000	0.000
12	A	11	THR	0	0.009	0.009	13.296	0.071	0.071	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.055	-0.040	9.577	0.111	0.111	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.004	0.016	9.504	0.167	0.167	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.006	-0.014	12.366	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.045	0.006	15.675	-0.101	-0.101	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.053	0.011	17.594	0.022	0.022	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.749	-0.868	19.193	0.315	0.315	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.043	-0.022	20.239	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.937	0.963	20.747	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.019	0.029	16.740	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.864	0.890	18.406	-0.267	-0.267	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.897	-0.929	20.528	0.206	0.206	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.026	-0.040	16.968	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.026	-0.004	15.850	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.922	0.967	18.111	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.011	0.024	20.454	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.073	0.025	18.453	0.021	0.021	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.024	0.022	17.552	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.002	0.010	17.319	0.014	0.014	0.000	0.000	0.000	0.000
31	A	30	SER	0	0.014	-0.006	14.639	0.064	0.064	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.016	-0.004	13.133	0.038	0.038	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.021	0.008	12.683	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.013	-0.003	12.565	0.077	0.077	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.836	0.896	7.091	0.349	0.349	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.865	-0.903	8.438	0.301	0.301	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.004	-0.009	9.930	0.145	0.145	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.003	-0.003	8.097	0.177	0.177	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.011	-0.020	4.879	0.755	0.755	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.047	-0.056	6.349	0.678	0.678	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.002	0.005	9.379	0.024	0.024	0.000	0.000	0.000	0.000
42	A	41	GLN	0	0.027	-0.013	1.973	-12.078	-14.283	13.269	-5.174	-5.891	0.003
43	A	42	GLN	0	-0.060	-0.017	4.604	-0.236	0.033	-0.001	-0.011	-0.257	0.000
44	A	43	THR	0	-0.005	0.001	6.562	-0.562	-0.562	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.035	-0.013	8.703	-0.195	-0.195	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.020	0.007	6.628	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.017	-0.005	7.518	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.013	-0.003	6.204	1.484	1.484	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.028	-0.025	7.083	-0.761	-0.761	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.822	-0.883	9.291	1.138	1.138	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.945	0.936	12.703	-1.348	-1.348	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.013	0.010	15.095	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.009	-0.020	12.903	-0.135	-0.135	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.023	0.015	13.034	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.021	-0.007	13.777	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.020	0.007	17.103	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.039	0.017	11.444	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.013	0.011	15.543	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.007	0.012	17.085	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.008	-0.005	16.528	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.008	-0.002	15.651	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.058	-0.050	17.749	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.802	0.883	20.793	-0.348	-0.348	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.035	-0.006	19.475	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.863	0.925	22.322	-0.183	-0.183	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.793	-0.890	24.388	0.050	0.050	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.033	0.004	18.613	0.007	0.007	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.765	0.862	19.871	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.857	0.910	21.099	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.005	0.012	14.459	0.039	0.039	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.047	0.019	15.489	0.077	0.077	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.018	0.011	16.477	0.059	0.059	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.034	0.009	19.299	0.046	0.046	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.008	0.011	12.507	0.056	0.056	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.024	-0.013	15.227	0.111	0.111	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.039	-0.035	16.381	0.038	0.038	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.017	-0.006	15.231	0.022	0.022	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.020	0.002	12.826	0.082	0.082	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.066	-0.052	14.338	0.046	0.046	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.867	0.920	15.525	-1.111	-1.111	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.898	0.954	18.685	-0.359	-0.359	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.041	-0.007	20.566	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	82	HIS	0	-0.044	-0.035	19.709	0.068	0.068	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.023	-0.010	21.122	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.802	-0.880	24.005	0.347	0.347	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.016	0.000	25.001	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.062	0.048	24.436	0.016	0.016	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.006	0.009	20.615	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.040	-0.030	23.938	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.035	-0.011	27.119	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.068	0.026	24.376	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.038	-0.018	22.725	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.873	-0.911	26.332	0.133	0.133	0.000	0.000	0.000	0.000
94	A	93	TYR	0	-0.049	-0.037	28.336	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.012	0.011	24.208	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.843	0.897	27.576	-0.159	-0.159	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.084	-0.038	29.969	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	HIS	1	0.928	0.957	30.089	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.005	0.022	29.671	0.004	0.004	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.005	0.004	30.425	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.805	-0.901	26.214	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.035	0.038	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.044	-0.041	24.661	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.813	-0.916	28.213	0.102	0.102	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.010	0.006	25.660	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.028	0.002	28.057	0.022	0.022	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.792	-0.852	31.005	0.125	0.125	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.012	-0.010	23.856	0.012	0.012	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.727	-0.852	25.254	0.276	0.276	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.768	0.884	28.629	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.885	-0.930	31.554	0.147	0.147	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.090	-0.046	27.068	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.017	-0.001	27.954	0.025	0.025	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.031	-0.003	24.916	0.019	0.019	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.001	-0.006	26.524	0.024	0.024	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.063	-0.023	28.695	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.035	0.023	29.040	0.022	0.022	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.077	-0.037	31.000	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.003	-0.017	32.227	0.016	0.016	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.023	-0.007	33.499	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.788	-0.886	35.707	0.219	0.219	0.000	0.000	0.000	0.000
122	A	121	GLN	0	0.069	0.052	36.554	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.068	-0.038	32.885	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.912	-0.958	37.537	0.183	0.183	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.894	-0.942	40.260	0.152	0.152	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.067	-0.036	39.543	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.051	-0.030	38.692	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.851	-0.917	41.694	0.133	0.133	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.054	-0.023	44.798	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.017	-0.024	43.574	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.001	-0.001	43.558	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.023	-0.015	46.982	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.814	0.909	45.129	-0.139	-0.139	0.000	0.000	0.000	0.000
134	A	133	HIS	1	0.828	0.885	47.058	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.942	0.988	50.424	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.011	-0.005	51.889	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.044	-0.034	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.004	0.003	46.326	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.024	-0.018	50.476	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.037	-0.008	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.825	-0.914	50.539	0.112	0.112	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.878	0.916	49.853	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.069	-0.068	43.607	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.031	-0.013	45.885	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	PHE	0	-0.006	0.009	45.526	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	ASN	0	0.013	0.002	42.835	0.014	0.014	0.000	0.000	0.000	0.000
147	A	146	MET	0	0.045	0.026	40.653	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.027	0.014	39.452	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.023	-0.012	40.439	0.004	0.004	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.005	0.021	41.447	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	MET	0	0.010	0.003	34.062	0.005	0.005	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	-0.786	-0.862	39.497	0.136	0.136	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.050	0.030	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.796	0.871	30.666	-0.251	-0.251	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.081	-0.046	36.697	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.001	0.016	39.065	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.014	0.017	35.114	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.929	0.976	31.648	-0.204	-0.204	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.039	-0.009	29.436	0.014	0.014	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.058	0.058	29.731	0.021	0.021	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.721	-0.875	26.977	0.407	0.407	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.013	0.001	28.666	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.849	0.913	24.150	-0.469	-0.469	0.000	0.000	0.000	0.000
165	A	164	MET	0	0.040	0.033	29.065	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.033	0.030	31.535	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.753	0.850	32.498	-0.254	-0.254	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.041	-0.036	31.021	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.793	-0.874	34.592	0.210	0.210	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.018	-0.020	37.321	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.806	-0.884	35.851	0.226	0.226	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.015	0.012	38.321	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.014	-0.036	40.316	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.019	-0.018	42.395	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.017	0.006	41.978	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.057	-0.036	42.777	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.078	-0.019	46.556	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.050	-0.016	46.534	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.048	0.051	48.474	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	179	PRO	0	0.063	0.021	46.605	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.862	0.938	43.269	-0.163	-0.163	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.059	-0.022	46.883	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.846	-0.908	45.500	0.139	0.139	0.000	0.000	0.000	0.000
184	A	217	THR	0	0.018	0.007	38.150	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.030	-0.011	33.897	0.002	0.002	0.000	0.000	0.000	0.000
186	A	219	SER	0	0.064	0.026	35.370	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.047	0.009	37.109	0.007	0.007	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.006	-0.009	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.911	-0.957	31.559	0.315	0.315	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.057	-0.044	34.334	0.005	0.005	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.005	0.006	36.986	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.924	0.975	29.740	-0.339	-0.339	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.049	0.012	34.732	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.861	-0.915	29.270	0.348	0.348	0.000	0.000	0.000	0.000
195	A	228	ALA	0	-0.025	-0.008	32.611	0.002	0.002	0.000	0.000	0.000	0.000
196	A	229	LEU	0	-0.012	0.001	34.064	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	230	LYS	1	0.789	0.886	31.505	-0.339	-0.339	0.000	0.000	0.000	0.000
198	A	231	PHE	0	-0.006	0.007	36.454	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.002	-0.002	36.643	0.020	0.020	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.901	0.941	31.713	-0.325	-0.325	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.041	0.010	36.297	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.062	0.036	37.915	0.009	0.009	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.882	-0.938	35.114	0.279	0.279	0.000	0.000	0.000	0.000
204	A	237	ASN	0	-0.016	-0.028	39.429	0.010	0.010	0.000	0.000	0.000	0.000
205	A	238	TYR	0	0.033	0.030	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.808	0.899	34.923	-0.270	-0.270	0.000	0.000	0.000	0.000
207	A	240	THR	0	-0.054	-0.019	40.452	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	PRO	0	0.039	0.007	42.567	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	242	GLY	0	0.002	-0.005	45.079	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	243	TYR	0	-0.052	-0.031	45.677	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	244	VAL	0	0.012	0.004	47.682	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	VAL	0	-0.015	-0.009	44.908	0.002	0.002	0.000	0.000	0.000	0.000
213	A	246	THR	0	0.043	0.030	48.261	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	247	PRO	0	0.017	-0.009	49.714	0.005	0.005	0.000	0.000	0.000	0.000
215	A	248	HIS	0	0.017	0.016	50.636	0.005	0.005	0.000	0.000	0.000	0.000
216	A	249	THR	0	0.017	0.015	45.853	0.005	0.005	0.000	0.000	0.000	0.000
217	A	250	MET	0	0.042	0.016	42.170	0.007	0.007	0.000	0.000	0.000	0.000
218	A	251	ASN	0	-0.003	-0.004	44.894	0.009	0.009	0.000	0.000	0.000	0.000
219	A	252	LEU	0	-0.014	0.001	47.054	0.003	0.003	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.030	-0.017	42.711	0.002	0.002	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.871	0.925	42.782	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	255	GLN	0	0.018	0.002	43.846	0.002	0.002	0.000	0.000	0.000	0.000
223	A	256	HIS	0	-0.035	-0.021	42.762	0.009	0.009	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.015	-0.001	38.823	0.003	0.003	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.876	-0.913	41.767	0.169	0.169	0.000	0.000	0.000	0.000
226	A	259	ILE	0	-0.047	-0.024	43.710	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	260	THR	0	-0.071	-0.041	42.540	0.003	0.003	0.000	0.000	0.000	0.000
228	A	261	GLY	0	0.049	0.017	40.003	0.004	0.004	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.037	-0.019	37.573	0.013	0.013	0.000	0.000	0.000	0.000
230	A	263	GLN	0	-0.028	-0.012	37.497	0.003	0.003	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.010	-0.011	37.915	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	265	ARG	1	0.894	0.940	40.504	-0.170	-0.170	0.000	0.000	0.000	0.000
233	A	266	THR	0	0.011	-0.006	43.623	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	267	ARG	1	0.867	0.917	46.401	-0.142	-0.142	0.000	0.000	0.000	0.000
235	A	268	PHE	0	0.004	0.003	49.950	0.001	0.001	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.024	-0.011	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	270	PRO	0	0.000	0.019	55.592	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.862	-0.938	58.474	0.087	0.087	0.000	0.000	0.000	0.000
239	A	272	PRO	0	-0.030	-0.017	62.039	0.001	0.001	0.000	0.000	0.000	0.000
240	A	273	ASN	0	-0.019	-0.029	63.224	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	GLY	0	0.050	0.040	63.360	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	275	ILE	0	-0.038	-0.028	62.973	0.000	0.000	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.008	0.009	56.181	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	HIS	0	0.063	0.020	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	ILE	0	0.080	0.031	53.359	0.004	0.004	0.000	0.000	0.000	0.000
246	A	279	GLY	0	0.043	0.023	53.927	0.005	0.005	0.000	0.000	0.000	0.000
247	A	280	HIS	0	0.011	0.003	53.354	0.005	0.005	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.057	0.046	51.243	0.004	0.004	0.000	0.000	0.000	0.000
249	A	282	LYS	1	0.876	0.949	46.318	-0.149	-0.149	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.025	-0.005	48.479	0.007	0.007	0.000	0.000	0.000	0.000
251	A	284	ILE	0	0.000	0.005	49.054	0.006	0.006	0.000	0.000	0.000	0.000
252	A	285	ASN	0	0.026	-0.007	45.404	0.011	0.011	0.000	0.000	0.000	0.000
253	A	286	PHE	0	-0.024	0.007	42.675	0.009	0.009	0.000	0.000	0.000	0.000
254	A	287	ASN	0	-0.023	-0.020	44.283	0.011	0.011	0.000	0.000	0.000	0.000
255	A	288	PHE	0	0.088	0.028	44.868	0.006	0.006	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.048	0.032	42.431	0.007	0.007	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.028	-0.014	38.449	0.017	0.017	0.000	0.000	0.000	0.000
258	A	291	ALA	0	0.003	0.010	39.645	0.012	0.012	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.983	0.997	39.590	-0.175	-0.175	0.000	0.000	0.000	0.000
260	A	293	ALA	0	-0.014	-0.005	36.443	0.011	0.011	0.000	0.000	0.000	0.000
261	A	294	ASN	0	-0.110	-0.072	35.051	0.042	0.042	0.000	0.000	0.000	0.000
262	A	295	ASN	0	-0.022	0.006	32.542	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.038	0.014	36.852	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	297	ILE	0	-0.025	0.002	40.244	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	298	CYS	0	-0.043	-0.021	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.012	-0.003	46.837	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.006	0.003	50.461	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.790	0.859	52.995	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	302	PHE	0	0.024	0.000	55.809	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	303	ASP	-1	-0.783	-0.888	59.203	0.094	0.094	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.745	-0.866	61.016	0.088	0.088	0.000	0.000	0.000	0.000
272	A	305	THR	0	-0.031	-0.023	62.947	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	306	ASN	0	-0.056	-0.030	65.553	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	307	PRO	0	-0.008	0.014	68.648	0.001	0.001	0.000	0.000	0.000	0.000
275	A	308	GLU	-1	-0.852	-0.906	69.385	0.074	0.074	0.000	0.000	0.000	0.000
276	A	309	LYS	1	0.928	0.962	71.256	-0.062	-0.062	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.832	-0.906	67.954	0.077	0.077	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.803	-0.890	68.966	0.070	0.070	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.061	0.020	67.334	0.002	0.002	0.000	0.000	0.000	0.000
280	A	313	LYS	1	0.902	0.964	66.011	-0.067	-0.067	0.000	0.000	0.000	0.000
281	A	314	PHE	0	-0.004	-0.013	64.707	0.002	0.002	0.000	0.000	0.000	0.000
282	A	315	PHE	0	0.065	0.043	60.796	0.003	0.003	0.000	0.000	0.000	0.000
283	A	316	THR	0	0.012	-0.012	61.108	0.004	0.004	0.000	0.000	0.000	0.000
284	A	317	ALA	0	0.039	0.034	60.251	0.003	0.003	0.000	0.000	0.000	0.000
285	A	318	ILE	0	-0.043	-0.007	57.429	0.004	0.004	0.000	0.000	0.000	0.000
286	A	319	CYS	0	-0.063	-0.035	56.453	0.005	0.005	0.000	0.000	0.000	0.000
287	A	320	ASP	-1	-0.825	-0.897	55.483	0.103	0.103	0.000	0.000	0.000	0.000
288	A	321	MET	0	-0.036	-0.011	55.263	0.004	0.004	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.043	-0.020	50.943	0.005	0.005	0.000	0.000	0.000	0.000
290	A	323	ALA	0	0.043	0.024	50.928	0.006	0.006	0.000	0.000	0.000	0.000
291	A	324	TRP	0	-0.022	-0.015	50.952	0.004	0.004	0.000	0.000	0.000	0.000
292	A	325	LEU	0	-0.068	-0.033	49.421	0.002	0.002	0.000	0.000	0.000	0.000
293	A	326	GLY	0	0.021	0.019	47.038	0.007	0.007	0.000	0.000	0.000	0.000
294	A	327	TYR	0	-0.110	-0.080	43.539	0.015	0.015	0.000	0.000	0.000	0.000
295	A	328	THR	0	0.041	0.006	46.920	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	329	PRO	0	-0.037	-0.018	47.448	0.006	0.006	0.000	0.000	0.000	0.000
297	A	330	TYR	0	0.015	0.021	46.332	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.921	0.956	48.245	-0.139	-0.139	0.000	0.000	0.000	0.000
299	A	332	VAL	0	-0.015	-0.003	51.833	0.001	0.001	0.000	0.000	0.000	0.000
300	A	333	THR	0	-0.051	-0.040	54.367	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	334	TYR	0	-0.018	-0.013	56.866	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.039	0.018	59.805	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	SER	0	-0.082	-0.085	60.669	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	ASP	-1	-0.826	-0.898	59.718	0.097	0.097	0.000	0.000	0.000	0.000
305	A	338	TYR	0	-0.075	-0.072	55.112	0.000	0.000	0.000	0.000	0.000	0.000
306	A	339	PHE	0	0.002	0.009	61.285	0.000	0.000	0.000	0.000	0.000	0.000
307	A	340	ASP	-1	-0.797	-0.892	64.551	0.080	0.080	0.000	0.000	0.000	0.000
308	A	341	GLN	0	0.024	0.028	58.952	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	342	LEU	0	0.007	-0.006	59.908	0.000	0.000	0.000	0.000	0.000	0.000
310	A	343	TYR	0	0.064	0.030	63.057	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	344	ALA	0	-0.015	-0.010	63.844	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	345	TRP	0	0.052	0.000	55.989	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	346	ALA	0	0.026	0.022	63.301	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	347	VAL	0	-0.036	-0.023	66.134	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	348	GLU	-1	-0.832	-0.905	62.552	0.085	0.085	0.000	0.000	0.000	0.000
316	A	349	LEU	0	-0.003	-0.007	62.105	0.000	0.000	0.000	0.000	0.000	0.000
317	A	350	ILE	0	-0.064	-0.018	65.619	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	351	ARG	1	0.934	0.961	67.559	-0.075	-0.075	0.000	0.000	0.000	0.000
319	A	352	ARG	1	0.779	0.869	59.290	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	353	GLY	0	-0.015	0.002	66.535	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	LEU	0	-0.040	-0.026	62.521	0.000	0.000	0.000	0.000	0.000	0.000
322	A	355	ALA	0	-0.006	-0.013	66.629	0.002	0.002	0.000	0.000	0.000	0.000
323	A	356	TYR	0	-0.016	-0.027	68.972	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.011	0.009	72.667	0.001	0.001	0.000	0.000	0.000	0.000
325	A	358	CYM	-1	-0.881	-0.789	74.805	0.062	0.062	0.000	0.000	0.000	0.000
326	A	359	HIS	0	0.023	-0.007	76.653	0.000	0.000	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.009	-0.015	76.469	0.000	0.000	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.934	0.978	78.150	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	362	GLY	0	-0.001	0.010	76.274	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	THR	0	0.048	0.019	71.658	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	LEU	0	-0.042	-0.024	74.566	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	PRO	0	0.037	0.026	75.205	0.001	0.001	0.000	0.000	0.000	0.000
333	A	373	SER	0	-0.030	-0.092	75.239	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	374	PRO	0	-0.002	-0.011	76.961	0.001	0.001	0.000	0.000	0.000	0.000
335	A	375	TRP	0	0.035	0.001	77.789	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ARG	1	0.832	0.893	69.392	-0.070	-0.070	0.000	0.000	0.000	0.000
337	A	377	ASP	-1	-0.882	-0.942	73.538	0.067	0.067	0.000	0.000	0.000	0.000
338	A	378	ARG	1	0.742	0.866	75.832	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	379	PRO	0	0.029	0.013	76.272	0.002	0.002	0.000	0.000	0.000	0.000
340	A	380	MET	0	0.030	0.024	72.189	0.001	0.001	0.000	0.000	0.000	0.000
341	A	381	GLU	-1	-0.848	-0.947	74.928	0.063	0.063	0.000	0.000	0.000	0.000
342	A	382	GLU	-1	-0.843	-0.905	77.299	0.055	0.055	0.000	0.000	0.000	0.000
343	A	383	SER	0	0.021	-0.002	73.938	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	LEU	0	-0.035	-0.009	71.581	0.001	0.001	0.000	0.000	0.000	0.000
345	A	385	LEU	0	0.010	0.012	75.077	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	LEU	0	-0.005	-0.014	78.236	0.000	0.000	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.053	0.025	69.493	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLU	-1	-0.778	-0.850	75.237	0.065	0.065	0.000	0.000	0.000	0.000
349	A	389	ALA	0	-0.036	-0.024	76.402	0.000	0.000	0.000	0.000	0.000	0.000
350	A	390	MET	0	-0.067	-0.021	73.896	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	391	ARG	1	0.846	0.921	71.839	-0.070	-0.070	0.000	0.000	0.000	0.000
352	A	392	LYS	1	0.778	0.867	75.886	-0.062	-0.062	0.000	0.000	0.000	0.000
353	A	393	GLY	0	0.066	0.029	78.748	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	394	LYS	1	0.881	0.945	80.467	-0.055	-0.055	0.000	0.000	0.000	0.000
355	A	395	PHE	0	0.010	0.008	79.835	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	396	SER	0	0.036	0.013	81.131	0.001	0.001	0.000	0.000	0.000	0.000
357	A	397	GLU	-1	-0.825	-0.909	78.168	0.062	0.062	0.000	0.000	0.000	0.000
358	A	398	GLY	0	-0.052	-0.029	78.044	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	399	GLU	-1	-0.911	-0.945	79.043	0.052	0.052	0.000	0.000	0.000	0.000
360	A	400	ALA	0	0.014	0.017	78.124	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	401	THR	0	-0.040	-0.022	72.643	0.002	0.002	0.000	0.000	0.000	0.000
362	A	402	LEU	0	0.016	0.021	68.709	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	403	ARG	1	0.816	0.870	69.444	-0.067	-0.067	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.035	0.026	61.855	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.812	0.895	66.765	-0.071	-0.071	0.000	0.000	0.000	0.000
366	A	406	LEU	0	-0.031	-0.010	61.646	0.001	0.001	0.000	0.000	0.000	0.000
367	A	407	VAL	0	0.008	0.010	64.246	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	408	MET	0	-0.032	-0.020	61.891	0.004	0.004	0.000	0.000	0.000	0.000
369	A	409	GLU	-1	-0.850	-0.945	56.106	0.110	0.110	0.000	0.000	0.000	0.000
370	A	410	ASP	-1	-0.838	-0.896	60.547	0.087	0.087	0.000	0.000	0.000	0.000
371	A	411	GLY	0	0.009	0.002	62.934	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	412	LYS	1	0.814	0.906	64.657	-0.087	-0.087	0.000	0.000	0.000	0.000
373	A	413	MET	0	0.006	0.002	66.323	0.002	0.002	0.000	0.000	0.000	0.000
374	A	414	ASP	-1	-0.761	-0.825	67.828	0.073	0.073	0.000	0.000	0.000	0.000
375	A	415	PRO	0	0.045	0.029	64.117	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	416	VAL	0	0.000	-0.010	67.249	0.000	0.000	0.000	0.000	0.000	0.000
377	A	417	ALA	0	0.018	0.022	66.233	0.003	0.003	0.000	0.000	0.000	0.000
378	A	418	TYR	0	0.003	-0.004	65.569	0.001	0.001	0.000	0.000	0.000	0.000
379	A	419	ARG	1	0.949	0.978	69.975	-0.074	-0.074	0.000	0.000	0.000	0.000
380	A	420	VAL	0	0.013	0.008	72.883	0.001	0.001	0.000	0.000	0.000	0.000
381	A	421	LYS	1	0.835	0.907	70.032	-0.074	-0.074	0.000	0.000	0.000	0.000
382	A	422	TYR	0	0.020	-0.035	75.783	0.001	0.001	0.000	0.000	0.000	0.000
383	A	423	THR	0	-0.054	-0.007	74.847	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	424	PRO	0	-0.026	-0.022	75.154	0.001	0.001	0.000	0.000	0.000	0.000
385	A	425	HIS	0	0.003	-0.005	66.662	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	426	HIS	0	-0.059	-0.024	67.538	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	427	ARG	1	0.852	0.926	62.351	-0.091	-0.091	0.000	0.000	0.000	0.000
388	A	428	THR	0	-0.045	-0.041	67.549	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	429	GLY	0	0.045	0.026	70.238	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	430	ASP	-1	-0.923	-0.961	73.713	0.062	0.062	0.000	0.000	0.000	0.000
391	A	431	LYS	1	0.823	0.918	68.177	-0.078	-0.078	0.000	0.000	0.000	0.000
392	A	432	TRP	0	-0.052	-0.030	68.297	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	433	CYS	0	0.042	0.047	73.303	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	434	ILE	0	-0.066	-0.024	71.598	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	435	TYR	0	0.010	-0.012	68.617	0.002	0.002	0.000	0.000	0.000	0.000
396	A	436	PRO	0	-0.006	0.010	64.417	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	437	THR	0	-0.048	-0.057	65.356	0.001	0.001	0.000	0.000	0.000	0.000
398	A	438	TYR	0	0.036	0.033	57.971	0.003	0.003	0.000	0.000	0.000	0.000
399	A	439	ASP	-1	-0.818	-0.899	59.734	0.102	0.102	0.000	0.000	0.000	0.000
400	A	440	TYR	0	0.000	-0.027	59.217	0.004	0.004	0.000	0.000	0.000	0.000
401	A	441	THR	0	0.016	-0.011	59.877	0.002	0.002	0.000	0.000	0.000	0.000
402	A	442	HIS	0	-0.030	-0.017	56.242	0.007	0.007	0.000	0.000	0.000	0.000
403	A	443	CYS	0	-0.034	0.019	54.640	0.005	0.005	0.000	0.000	0.000	0.000
404	A	444	LEU	0	0.073	0.025	54.655	0.005	0.005	0.000	0.000	0.000	0.000
405	A	445	CYS	0	-0.055	-0.028	55.836	0.001	0.001	0.000	0.000	0.000	0.000
406	A	446	ASP	-1	-0.730	-0.803	51.089	0.138	0.138	0.000	0.000	0.000	0.000
407	A	447	SER	0	-0.052	-0.036	50.952	0.005	0.005	0.000	0.000	0.000	0.000
408	A	448	ILE	0	0.011	0.005	51.572	0.003	0.003	0.000	0.000	0.000	0.000
409	A	449	GLU	-1	-0.784	-0.839	50.909	0.130	0.130	0.000	0.000	0.000	0.000
410	A	450	HIS	0	0.028	0.020	46.901	0.013	0.013	0.000	0.000	0.000	0.000
411	A	451	ILE	0	-0.007	0.010	46.436	0.009	0.009	0.000	0.000	0.000	0.000
412	A	452	THR	0	0.010	0.006	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	453	HIS	0	-0.011	0.013	39.706	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	454	SER	0	-0.021	-0.025	44.794	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	455	LEU	0	0.007	0.006	44.116	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	456	CYS	0	-0.050	0.016	48.404	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	457	THR	0	0.018	0.016	51.081	0.003	0.003	0.000	0.000	0.000	0.000
418	A	458	LYS	1	0.913	0.957	49.531	-0.140	-0.140	0.000	0.000	0.000	0.000
419	A	459	GLU	-1	-0.776	-0.887	55.263	0.100	0.100	0.000	0.000	0.000	0.000
420	A	460	PHE	0	-0.012	0.003	58.363	0.000	0.000	0.000	0.000	0.000	0.000
421	A	461	GLN	0	-0.079	-0.053	58.798	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	462	ALA	0	0.049	0.025	53.616	0.002	0.002	0.000	0.000	0.000	0.000
423	A	463	ARG	1	0.815	0.900	55.579	-0.098	-0.098	0.000	0.000	0.000	0.000
424	A	464	ARG	1	0.922	0.978	48.038	-0.150	-0.150	0.000	0.000	0.000	0.000
425	A	465	SER	0	0.004	0.017	53.663	0.002	0.002	0.000	0.000	0.000	0.000
426	A	466	SER	0	-0.056	-0.058	55.102	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	467	TYR	0	-0.003	-0.041	51.198	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	468	PHE	0	0.045	-0.006	48.186	0.001	0.001	0.000	0.000	0.000	0.000
429	A	469	TRP	0	-0.005	0.013	53.853	0.000	0.000	0.000	0.000	0.000	0.000
430	A	470	LEU	0	0.005	0.013	57.237	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	471	CYS	0	0.014	-0.001	53.426	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	472	ASN	0	-0.029	-0.029	51.820	0.002	0.002	0.000	0.000	0.000	0.000
433	A	473	ALA	0	-0.014	0.016	55.396	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	474	LEU	0	-0.045	-0.022	58.086	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	475	ASP	-1	-0.892	-0.925	54.906	0.110	0.110	0.000	0.000	0.000	0.000
436	A	476	VAL	0	0.000	0.006	53.934	0.002	0.002	0.000	0.000	0.000	0.000
437	A	477	TYR	0	0.007	-0.024	45.581	0.005	0.005	0.000	0.000	0.000	0.000
438	A	478	CYS	0	0.029	0.038	49.085	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	479	PRO	0	0.026	0.039	47.194	0.008	0.008	0.000	0.000	0.000	0.000
440	A	480	VAL	0	-0.004	0.006	43.523	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	481	GLN	0	-0.030	-0.037	46.646	0.000	0.000	0.000	0.000	0.000	0.000
442	A	482	TRP	0	0.044	-0.002	43.652	0.001	0.001	0.000	0.000	0.000	0.000
443	A	483	GLU	-1	-0.834	-0.929	47.500	0.139	0.139	0.000	0.000	0.000	0.000
444	A	484	TYR	0	-0.005	0.005	47.464	0.005	0.005	0.000	0.000	0.000	0.000
445	A	485	GLY	0	-0.028	-0.027	49.146	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	486	ARG	1	0.838	0.913	51.387	-0.098	-0.098	0.000	0.000	0.000	0.000
447	A	487	LEU	0	0.023	0.016	50.860	0.001	0.001	0.000	0.000	0.000	0.000
448	A	488	ASN	0	0.003	-0.007	54.087	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	489	LEU	0	-0.003	0.012	55.078	0.002	0.002	0.000	0.000	0.000	0.000
450	A	490	HIS	0	0.015	-0.006	58.766	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	491	TYR	0	0.019	0.033	61.736	0.001	0.001	0.000	0.000	0.000	0.000
452	A	492	ALA	0	-0.023	0.006	62.012	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	493	VAL	0	0.026	0.020	64.032	0.000	0.000	0.000	0.000	0.000	0.000
454	A	494	VAL	0	-0.006	-0.026	61.334	0.000	0.000	0.000	0.000	0.000	0.000
455	A	495	SER	0	-0.026	-0.008	64.574	0.001	0.001	0.000	0.000	0.000	0.000
456	A	496	LYS	1	0.885	0.932	66.796	-0.078	-0.078	0.000	0.000	0.000	0.000
457	A	497	ARG	1	0.977	0.978	68.194	-0.067	-0.067	0.000	0.000	0.000	0.000
458	A	498	LYS	1	0.804	0.907	69.081	-0.072	-0.072	0.000	0.000	0.000	0.000
459	A	499	ILE	0	0.044	0.022	65.558	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	500	LEU	0	0.008	-0.005	70.028	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	501	GLN	0	-0.022	-0.016	72.642	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	502	LEU	0	0.000	0.016	69.973	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	503	VAL	0	-0.008	0.009	71.561	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	504	ALA	0	-0.029	-0.005	74.463	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	505	THR	0	-0.077	-0.056	77.042	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	506	GLY	0	0.018	0.014	77.265	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	507	ALA	0	-0.011	0.011	74.895	0.000	0.000	0.000	0.000	0.000	0.000
468	A	508	VAL	0	-0.048	-0.035	70.008	0.001	0.001	0.000	0.000	0.000	0.000
469	A	509	ARG	1	0.817	0.908	68.908	-0.064	-0.064	0.000	0.000	0.000	0.000
470	A	510	ASP	-1	-0.800	-0.913	70.022	0.067	0.067	0.000	0.000	0.000	0.000
471	A	511	TRP	0	-0.036	-0.027	63.797	0.002	0.002	0.000	0.000	0.000	0.000
472	A	512	ASP	-1	-0.848	-0.921	64.833	0.076	0.076	0.000	0.000	0.000	0.000
473	A	513	ASP	-1	-0.726	-0.852	65.259	0.067	0.067	0.000	0.000	0.000	0.000
474	A	514	PRO	0	-0.001	0.001	63.993	0.002	0.002	0.000	0.000	0.000	0.000
475	A	515	ARG	1	0.836	0.913	64.253	-0.062	-0.062	0.000	0.000	0.000	0.000
476	A	516	LEU	0	-0.067	-0.019	65.116	0.000	0.000	0.000	0.000	0.000	0.000
477	A	517	PHE	0	0.033	0.002	59.223	0.002	0.002	0.000	0.000	0.000	0.000
478	A	518	THR	0	-0.018	-0.019	59.943	0.004	0.004	0.000	0.000	0.000	0.000
479	A	519	LEU	0	-0.024	-0.023	54.870	0.000	0.000	0.000	0.000	0.000	0.000
480	A	520	THR	0	0.063	0.014	58.357	0.001	0.001	0.000	0.000	0.000	0.000
481	A	521	ALA	0	-0.013	0.013	60.696	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	522	LEU	0	-0.040	-0.015	56.860	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	523	ARG	1	0.862	0.938	57.118	-0.095	-0.095	0.000	0.000	0.000	0.000
484	A	524	ARG	1	0.733	0.834	58.587	-0.071	-0.071	0.000	0.000	0.000	0.000
485	A	525	ARG	1	0.739	0.859	60.457	-0.084	-0.084	0.000	0.000	0.000	0.000
486	A	526	GLY	0	0.027	0.018	59.134	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	527	PHE	0	-0.032	-0.027	54.693	0.002	0.002	0.000	0.000	0.000	0.000
488	A	528	PRO	0	0.008	0.014	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	529	PRO	0	0.055	0.036	49.815	0.001	0.001	0.000	0.000	0.000	0.000
490	A	530	GLU	-1	-0.821	-0.940	46.288	0.133	0.133	0.000	0.000	0.000	0.000
491	A	531	ALA	0	-0.016	0.012	47.048	0.005	0.005	0.000	0.000	0.000	0.000
492	A	532	ILE	0	0.025	0.013	49.022	0.002	0.002	0.000	0.000	0.000	0.000
493	A	533	ASN	0	0.016	0.010	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	534	ASN	0	0.027	0.009	43.564	0.013	0.013	0.000	0.000	0.000	0.000
495	A	535	PHE	0	-0.012	-0.014	45.413	0.003	0.003	0.000	0.000	0.000	0.000
496	A	536	CYS	0	-0.075	-0.045	46.980	0.000	0.000	0.000	0.000	0.000	0.000
497	A	537	ALA	0	-0.016	-0.013	41.744	0.004	0.004	0.000	0.000	0.000	0.000
498	A	538	ARG	1	0.935	0.970	42.802	-0.134	-0.134	0.000	0.000	0.000	0.000
499	A	539	VAL	0	-0.058	-0.008	44.322	0.000	0.000	0.000	0.000	0.000	0.000
500	A	540	GLY	0	0.056	0.049	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	541	VAL	0	-0.017	-0.004	40.168	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	542	THR	0	-0.015	-0.023	42.460	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	543	VAL	0	0.052	0.032	45.129	0.000	0.000	0.000	0.000	0.000	0.000
504	A	544	ALA	0	-0.005	-0.016	48.386	0.000	0.000	0.000	0.000	0.000	0.000
505	A	545	GLN	0	-0.006	0.003	52.128	0.001	0.001	0.000	0.000	0.000	0.000
506	A	546	THR	0	-0.024	-0.018	51.719	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	547	THR	0	-0.024	-0.023	54.457	0.003	0.003	0.000	0.000	0.000	0.000
508	A	548	MET	0	-0.012	-0.004	49.988	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	549	GLU	-1	-0.771	-0.879	56.198	0.079	0.079	0.000	0.000	0.000	0.000
510	A	550	PRO	0	0.043	0.014	56.087	0.004	0.004	0.000	0.000	0.000	0.000
511	A	551	HIS	0	0.091	0.052	55.177	0.001	0.001	0.000	0.000	0.000	0.000
512	A	552	LEU	0	-0.041	-0.017	51.871	0.002	0.002	0.000	0.000	0.000	0.000
513	A	553	LEU	0	-0.025	-0.009	51.671	0.005	0.005	0.000	0.000	0.000	0.000
514	A	554	GLU	-1	-0.834	-0.925	52.690	0.086	0.086	0.000	0.000	0.000	0.000
515	A	555	ALA	0	0.006	0.012	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	556	CYS	0	0.001	-0.001	48.710	0.004	0.004	0.000	0.000	0.000	0.000
517	A	557	VAL	0	-0.043	-0.021	49.934	0.002	0.002	0.000	0.000	0.000	0.000
518	A	558	ARG	1	0.822	0.879	52.137	-0.088	-0.088	0.000	0.000	0.000	0.000
519	A	559	ASP	-1	-0.921	-0.961	46.806	0.115	0.115	0.000	0.000	0.000	0.000
520	A	560	VAL	0	-0.039	-0.008	47.082	0.004	0.004	0.000	0.000	0.000	0.000
521	A	561	LEU	0	-0.018	-0.015	48.942	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	562	ASN	0	-0.047	-0.007	47.862	-0.008	-0.008	0.000	0.000	0.000	0.000
523	A	563	ASP	-1	-0.856	-0.913	44.633	0.116	0.116	0.000	0.000	0.000	0.000
524	A	564	THR	0	-0.080	-0.060	47.914	0.003	0.003	0.000	0.000	0.000	0.000
525	A	565	ALA	0	-0.062	-0.037	50.214	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	566	PRO	0	-0.018	0.017	53.890	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	567	ARG	1	0.857	0.916	55.018	-0.064	-0.064	0.000	0.000	0.000	0.000
528	A	568	ALA	0	0.002	0.006	57.573	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	569	MET	0	-0.031	-0.012	61.257	0.000	0.000	0.000	0.000	0.000	0.000
530	A	570	ALA	0	0.042	0.011	64.237	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	571	VAL	0	-0.049	-0.010	67.241	0.001	0.001	0.000	0.000	0.000	0.000
532	A	572	LEU	0	0.025	0.006	69.933	0.000	0.000	0.000	0.000	0.000	0.000
533	A	573	GLU	-1	-0.843	-0.925	72.695	0.041	0.041	0.000	0.000	0.000	0.000
534	A	574	SER	0	-0.036	0.000	74.306	0.000	0.000	0.000	0.000	0.000	0.000
535	A	575	LEU	0	-0.008	-0.002	75.624	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	576	ARG	1	0.945	0.974	76.576	-0.031	-0.031	0.000	0.000	0.000	0.000
537	A	577	VAL	0	0.007	0.001	74.952	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	578	ILE	0	-0.035	-0.014	77.803	0.000	0.000	0.000	0.000	0.000	0.000
539	A	579	ILE	0	-0.074	0.010	74.264	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	580	THR	0	-0.031	-0.034	78.396	0.000	0.000	0.000	0.000	0.000	0.000
541	A	581	ASN	0	-0.008	-0.004	75.906	0.000	0.000	0.000	0.000	0.000	0.000
542	A	582	PHE	0	-0.024	0.002	72.028	0.000	0.000	0.000	0.000	0.000	0.000
543	A	583	PRO	0	-0.025	-0.032	72.338	0.000	0.000	0.000	0.000	0.000	0.000
544	A	584	ALA	0	0.020	0.025	75.271	0.000	0.000	0.000	0.000	0.000	0.000
545	A	585	ALA	0	0.016	0.012	73.836	0.000	0.000	0.000	0.000	0.000	0.000
546	A	586	LYS	1	0.887	0.953	66.497	-0.031	-0.031	0.000	0.000	0.000	0.000
547	A	587	SER	0	0.020	-0.001	65.507	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	588	LEU	0	0.022	0.007	68.114	0.001	0.001	0.000	0.000	0.000	0.000
549	A	589	ASP	-1	-0.884	-0.933	64.264	0.045	0.045	0.000	0.000	0.000	0.000
550	A	590	ILE	0	-0.048	-0.019	62.908	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	591	GLN	0	-0.013	0.001	56.339	0.000	0.000	0.000	0.000	0.000	0.000
552	A	592	VAL	0	0.008	-0.001	59.026	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	593	PRO	0	0.009	0.010	53.774	0.002	0.002	0.000	0.000	0.000	0.000
554	A	594	ASN	0	0.000	0.018	52.906	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	595	PHE	0	0.056	-0.004	50.000	0.001	0.001	0.000	0.000	0.000	0.000
556	A	596	PRO	0	0.042	0.031	50.922	0.000	0.000	0.000	0.000	0.000	0.000
557	A	597	ALA	0	-0.019	-0.008	47.511	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	598	ASH	0	-0.025	-0.026	44.628	0.003	0.003	0.000	0.000	0.000	0.000
559	A	599	GLU	-1	-0.786	-0.901	47.102	0.067	0.067	0.000	0.000	0.000	0.000
560	A	600	THR	0	-0.097	-0.039	43.457	0.001	0.001	0.000	0.000	0.000	0.000
561	A	601	LYS	1	0.860	0.940	46.296	-0.101	-0.101	0.000	0.000	0.000	0.000
562	A	602	GLY	0	0.001	0.016	48.879	0.000	0.000	0.000	0.000	0.000	0.000
563	A	603	PHE	0	-0.040	-0.031	51.944	0.000	0.000	0.000	0.000	0.000	0.000
564	A	604	HIS	0	-0.004	0.006	55.599	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	605	GLN	0	-0.041	-0.029	59.127	0.000	0.000	0.000	0.000	0.000	0.000
566	A	606	VAL	0	0.036	0.020	62.432	0.001	0.001	0.000	0.000	0.000	0.000
567	A	607	PRO	0	0.039	0.008	65.240	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	608	PHE	0	-0.056	-0.028	68.282	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	609	ALA	0	-0.024	0.003	70.167	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	610	PRO	0	0.038	-0.012	73.330	0.001	0.001	0.000	0.000	0.000	0.000
571	A	611	ILE	0	-0.040	-0.030	75.371	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	612	VAL	0	0.010	0.011	70.879	0.001	0.001	0.000	0.000	0.000	0.000
573	A	613	PHE	0	0.014	0.014	73.154	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	614	ILE	0	0.007	-0.015	70.671	0.001	0.001	0.000	0.000	0.000	0.000
575	A	615	GLU	-1	-0.750	-0.843	69.008	0.047	0.047	0.000	0.000	0.000	0.000
576	A	616	ARG	1	0.861	0.900	72.522	-0.036	-0.036	0.000	0.000	0.000	0.000
577	A	617	THR	0	-0.039	-0.038	71.330	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	618	ASP	-1	-0.905	-0.956	69.002	0.043	0.043	0.000	0.000	0.000	0.000
579	A	619	PHE	0	-0.045	-0.029	72.318	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	620	LYS	1	0.794	0.882	75.650	-0.032	-0.032	0.000	0.000	0.000	0.000
581	A	621	GLU	-1	-0.911	-0.954	77.488	0.028	0.028	0.000	0.000	0.000	0.000
582	A	622	GLU	-1	-0.920	-0.968	79.800	0.025	0.025	0.000	0.000	0.000	0.000
583	A	623	PRO	0	0.003	0.032	77.061	0.001	0.001	0.000	0.000	0.000	0.000
584	A	624	GLU	-1	-0.855	-0.943	73.421	0.034	0.034	0.000	0.000	0.000	0.000
585	A	625	PRO	0	-0.043	-0.019	70.984	0.000	0.000	0.000	0.000	0.000	0.000
586	A	626	GLY	0	0.007	0.009	68.848	0.000	0.000	0.000	0.000	0.000	0.000
587	A	627	PHE	0	-0.010	-0.005	69.668	0.001	0.001	0.000	0.000	0.000	0.000
588	A	628	LYS	1	0.820	0.908	67.484	-0.042	-0.042	0.000	0.000	0.000	0.000
589	A	629	ARG	1	0.886	0.938	70.241	-0.032	-0.032	0.000	0.000	0.000	0.000
590	A	639	ARG	1	0.870	0.949	66.612	-0.038	-0.038	0.000	0.000	0.000	0.000
591	A	640	HIS	0	-0.019	-0.033	59.260	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	641	THR	0	0.001	0.001	60.928	0.000	0.000	0.000	0.000	0.000	0.000
593	A	642	GLY	0	-0.006	0.004	63.021	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	643	TYR	0	-0.061	-0.048	66.039	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	644	VAL	0	0.060	0.017	67.293	0.001	0.001	0.000	0.000	0.000	0.000
596	A	645	ILE	0	-0.047	-0.027	69.606	0.000	0.000	0.000	0.000	0.000	0.000
597	A	646	GLU	-1	-0.767	-0.884	72.758	0.029	0.029	0.000	0.000	0.000	0.000
598	A	647	LEU	0	0.051	0.023	75.442	0.000	0.000	0.000	0.000	0.000	0.000
599	A	648	GLN	0	-0.078	-0.024	78.428	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	649	HIS	0	0.011	0.000	81.487	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	650	VAL	0	0.022	0.001	81.852	0.001	0.001	0.000	0.000	0.000	0.000
602	A	651	VAL	0	-0.061	-0.016	84.295	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	652	LYS	1	0.883	0.912	86.297	-0.025	-0.025	0.000	0.000	0.000	0.000
604	A	653	GLY	0	0.016	0.028	88.032	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	654	PRO	0	-0.019	-0.026	89.793	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	655	SER	0	-0.039	-0.017	90.501	0.000	0.000	0.000	0.000	0.000	0.000
607	A	656	GLY	0	0.099	0.046	87.635	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	657	CYS	0	-0.087	-0.035	85.297	0.001	0.001	0.000	0.000	0.000	0.000
609	A	658	VAL	0	0.102	0.057	81.747	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	659	GLU	-1	-0.816	-0.892	82.998	0.032	0.032	0.000	0.000	0.000	0.000
611	A	660	SER	0	-0.090	-0.061	81.408	0.001	0.001	0.000	0.000	0.000	0.000
612	A	661	LEU	0	0.055	0.021	77.487	0.000	0.000	0.000	0.000	0.000	0.000
613	A	662	GLU	-1	-0.826	-0.866	80.621	0.024	0.024	0.000	0.000	0.000	0.000
614	A	663	VAL	0	-0.001	-0.004	75.302	0.000	0.000	0.000	0.000	0.000	0.000
615	A	664	THR	0	-0.066	-0.048	76.427	0.000	0.000	0.000	0.000	0.000	0.000
616	A	665	CYM	-1	-0.683	-0.745	72.682	0.024	0.024	0.000	0.000	0.000	0.000
617	A	666	ARG	1	0.706	0.758	69.628	-0.022	-0.022	0.000	0.000	0.000	0.000
618	A	667	ARG	1	0.919	0.937	62.442	-0.026	-0.026	0.000	0.000	0.000	0.000
619	A	668	ALA	0	-0.034	-0.008	64.966	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	669	ASP	-1	-0.826	-0.883	60.300	0.028	0.028	0.000	0.000	0.000	0.000
621	A	670	ALA	0	0.047	0.003	60.385	0.002	0.002	0.000	0.000	0.000	0.000
622	A	671	GLY	0	-0.013	-0.001	62.396	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	672	GLU	-1	-0.885	-0.928	57.201	0.041	0.041	0.000	0.000	0.000	0.000
624	A	673	LYS	1	0.779	0.885	58.932	-0.035	-0.035	0.000	0.000	0.000	0.000
625	A	674	PRO	0	-0.022	-0.020	63.089	0.000	0.000	0.000	0.000	0.000	0.000
626	A	675	LYN	0	0.016	0.013	65.057	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	676	ALA	0	0.059	0.013	64.190	0.001	0.001	0.000	0.000	0.000	0.000
628	A	677	PHE	0	-0.047	0.023	58.353	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	678	ILE	0	0.013	0.017	63.833	0.002	0.002	0.000	0.000	0.000	0.000
630	A	679	HIS	0	-0.018	-0.025	64.246	0.000	0.000	0.000	0.000	0.000	0.000
631	A	680	TRP	0	0.023	-0.010	64.895	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	681	VAL	0	0.044	0.024	67.583	0.001	0.001	0.000	0.000	0.000	0.000
633	A	682	SER	0	-0.058	-0.040	69.626	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	683	GLN	0	-0.026	-0.027	70.750	0.000	0.000	0.000	0.000	0.000	0.000
635	A	684	PRO	0	0.019	0.020	71.155	0.001	0.001	0.000	0.000	0.000	0.000
636	A	685	LEU	0	0.044	0.027	68.370	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	686	MET	0	-0.011	-0.008	71.634	0.001	0.001	0.000	0.000	0.000	0.000
638	A	687	CYS	0	-0.039	-0.003	69.666	0.001	0.001	0.000	0.000	0.000	0.000
639	A	688	GLU	-1	-0.831	-0.896	71.664	0.054	0.054	0.000	0.000	0.000	0.000
640	A	689	VAL	0	0.010	0.002	67.673	0.002	0.002	0.000	0.000	0.000	0.000
641	A	690	ARG	1	0.809	0.895	68.994	-0.062	-0.062	0.000	0.000	0.000	0.000
642	A	691	LEU	0	0.021	0.003	67.426	0.003	0.003	0.000	0.000	0.000	0.000
643	A	692	TYR	0	-0.041	-0.036	66.493	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	693	GLU	-1	-0.791	-0.885	67.575	0.062	0.062	0.000	0.000	0.000	0.000
645	A	694	ARG	1	0.734	0.862	66.683	-0.059	-0.059	0.000	0.000	0.000	0.000
646	A	695	LEU	0	0.009	0.005	67.529	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	696	PHE	0	-0.008	-0.009	67.802	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	697	GLN	0	0.044	0.042	68.957	0.002	0.002	0.000	0.000	0.000	0.000
649	A	698	HIS	1	0.866	0.922	68.816	-0.060	-0.060	0.000	0.000	0.000	0.000
650	A	699	LYS	1	0.847	0.918	60.037	-0.077	-0.077	0.000	0.000	0.000	0.000
651	A	700	ASN	0	-0.031	-0.059	63.977	0.004	0.004	0.000	0.000	0.000	0.000
652	A	701	PRO	0	-0.023	-0.004	63.646	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	702	GLU	-1	-0.769	-0.900	65.923	0.072	0.072	0.000	0.000	0.000	0.000
654	A	703	ASP	-1	-0.899	-0.947	67.378	0.070	0.070	0.000	0.000	0.000	0.000
655	A	704	PRO	0	-0.016	-0.013	69.231	0.000	0.000	0.000	0.000	0.000	0.000
656	A	705	THR	0	0.014	-0.013	65.900	0.000	0.000	0.000	0.000	0.000	0.000
657	A	706	GLU	-1	-0.841	-0.914	68.356	0.067	0.067	0.000	0.000	0.000	0.000
658	A	707	VAL	0	-0.069	-0.033	71.458	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	708	PRO	0	0.008	0.036	72.795	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	709	GLY	0	-0.011	-0.002	75.861	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	710	GLY	0	-0.004	-0.019	76.541	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	711	PHE	0	0.020	0.004	71.778	0.000	0.000	0.000	0.000	0.000	0.000
663	A	712	LEU	0	-0.003	-0.011	73.563	0.001	0.001	0.000	0.000	0.000	0.000
664	A	713	SER	0	0.022	0.007	76.182	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	714	ASP	-1	-0.862	-0.929	72.136	0.059	0.059	0.000	0.000	0.000	0.000
666	A	715	LEU	0	-0.022	-0.004	73.031	0.001	0.001	0.000	0.000	0.000	0.000
667	A	716	ASN	0	-0.057	-0.025	71.216	-0.004	-0.004	0.000	0.000	0.000	0.000
668	A	717	LEU	0	-0.001	-0.015	74.392	0.000	0.000	0.000	0.000	0.000	0.000
669	A	718	ALA	0	-0.041	0.006	73.380	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	719	SER	0	0.009	-0.002	72.711	0.000	0.000	0.000	0.000	0.000	0.000
671	A	720	LEU	0	-0.025	-0.015	71.454	0.002	0.002	0.000	0.000	0.000	0.000
672	A	721	HIS	0	0.031	0.009	71.549	-0.003	-0.003	0.000	0.000	0.000	0.000
673	A	722	VAL	0	-0.012	-0.006	72.584	0.002	0.002	0.000	0.000	0.000	0.000
674	A	723	VAL	0	-0.017	-0.004	71.616	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	724	ASP	-1	-0.940	-0.968	74.672	0.046	0.046	0.000	0.000	0.000	0.000
676	A	725	ALA	0	-0.062	-0.045	74.441	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	726	ALA	0	0.042	0.058	72.481	-0.002	-0.002	0.000	0.000	0.000	0.000
678	A	727	LEU	0	-0.014	-0.011	72.466	0.000	0.000	0.000	0.000	0.000	0.000
679	A	728	VAL	0	-0.019	-0.041	66.217	0.001	0.001	0.000	0.000	0.000	0.000
680	A	729	ASP	-1	-0.764	-0.892	64.209	0.051	0.051	0.000	0.000	0.000	0.000
681	A	730	CYS	0	-0.054	-0.025	65.653	0.001	0.001	0.000	0.000	0.000	0.000
682	A	731	SER	0	0.006	-0.010	60.413	0.001	0.001	0.000	0.000	0.000	0.000
683	A	732	VAL	0	-0.058	-0.015	62.172	0.003	0.003	0.000	0.000	0.000	0.000
684	A	733	ALA	0	0.017	0.015	64.016	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	734	LEU	0	-0.043	-0.023	62.545	0.000	0.000	0.000	0.000	0.000	0.000
686	A	735	ALA	0	0.006	0.014	61.799	0.003	0.003	0.000	0.000	0.000	0.000
687	A	736	LYS	1	0.874	0.925	60.575	-0.073	-0.073	0.000	0.000	0.000	0.000
688	A	737	PRO	0	0.049	0.003	61.564	0.001	0.001	0.000	0.000	0.000	0.000
689	A	738	PHE	0	-0.018	-0.021	58.153	0.003	0.003	0.000	0.000	0.000	0.000
690	A	739	ASP	-1	-0.808	-0.877	57.525	0.088	0.088	0.000	0.000	0.000	0.000
691	A	740	LYS	1	0.825	0.906	54.638	-0.100	-0.100	0.000	0.000	0.000	0.000
692	A	741	PHE	0	0.040	0.003	56.781	0.001	0.001	0.000	0.000	0.000	0.000
693	A	742	GLN	0	-0.015	-0.017	54.500	0.000	0.000	0.000	0.000	0.000	0.000
694	A	743	PHE	0	0.032	0.011	58.319	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	744	GLU	-1	-0.753	-0.865	58.584	0.061	0.061	0.000	0.000	0.000	0.000
696	A	745	ARG	1	0.840	0.910	60.452	-0.052	-0.052	0.000	0.000	0.000	0.000
697	A	746	LEU	0	-0.043	0.001	62.497	0.000	0.000	0.000	0.000	0.000	0.000
698	A	747	GLY	0	-0.010	-0.012	59.813	0.001	0.001	0.000	0.000	0.000	0.000
699	A	748	TYR	0	-0.022	-0.007	53.157	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	749	PHE	0	0.015	0.000	59.092	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	750	SER	0	-0.023	-0.001	59.511	0.003	0.003	0.000	0.000	0.000	0.000
702	A	751	VAL	0	-0.011	0.014	61.269	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	752	ASP	-1	-0.643	-0.762	63.160	0.071	0.071	0.000	0.000	0.000	0.000
704	A	753	PRO	0	0.011	-0.010	63.816	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	754	ASP	-1	-0.812	-0.890	66.158	0.062	0.062	0.000	0.000	0.000	0.000
706	A	755	SER	0	-0.071	-0.030	66.908	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	756	HIS	0	0.019	0.010	67.867	0.001	0.001	0.000	0.000	0.000	0.000
708	A	757	GLN	0	0.010	-0.012	65.892	0.001	0.001	0.000	0.000	0.000	0.000
709	A	758	GLY	0	-0.011	0.008	69.950	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	759	LYS	1	0.879	0.932	73.473	-0.054	-0.054	0.000	0.000	0.000	0.000
711	A	760	LEU	0	0.042	0.028	67.093	0.001	0.001	0.000	0.000	0.000	0.000
712	A	761	VAL	0	-0.021	-0.022	68.762	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	762	PHE	0	0.022	0.012	63.396	0.003	0.003	0.000	0.000	0.000	0.000
714	A	763	ASN	0	-0.021	-0.024	63.965	-0.004	-0.004	0.000	0.000	0.000	0.000
715	A	764	ARG	1	0.971	0.985	62.618	-0.069	-0.069	0.000	0.000	0.000	0.000
716	A	765	THR	0	-0.055	-0.021	57.912	0.000	0.000	0.000	0.000	0.000	0.000
717	A	766	VAL	0	-0.029	-0.027	55.924	0.001	0.001	0.000	0.000	0.000	0.000
718	A	767	THR	0	0.025	0.019	59.396	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	768	LEU	0	0.057	0.025	54.856	0.004	0.004	0.000	0.000	0.000	0.000
720	A	769	LYS	1	0.881	0.916	55.636	-0.062	-0.062	0.000	0.000	0.000	0.000
721	A	770	GLU	-1	-0.797	-0.867	54.888	0.084	0.084	0.000	0.000	0.000	0.000
722	A	771	ASP	-1	-0.922	-0.932	56.642	0.065	0.065	0.000	0.000	0.000	0.000

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