FMO DATABASE

FMODB ID: 8978Y

Calculation Name: 3DLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q746M7

Base Structure: X-ray

Registration Date: 2023-09-22

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	640
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13946982.630159
FMO2-HF: Nuclear repulsion	13701613.797581
FMO2-HF: Total energy	-245368.832578
FMO2-MP2: Total energy	-246102.977902

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:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-46.266	-46.337	25.163	-10.232	-14.859	0.059

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.010

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	5	GLY	0	-0.025	0.000	3.170	-1.981	0.591	0.000	-1.312	-1.259	0.001
4	A	6	LYS	1	0.882	0.944	5.175	-2.138	-2.086	-0.001	-0.001	-0.049	0.000
5	A	7	THR	0	-0.031	-0.031	8.307	0.605	0.605	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.838	-0.893	10.209	1.437	1.437	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.026	-0.019	12.996	0.107	0.107	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.028	0.001	15.197	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.031	0.032	16.882	0.006	0.006	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.104	-0.054	19.924	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.982	0.990	21.696	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.013	-0.012	24.778	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.025	0.023	27.042	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.037	-0.018	28.725	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.816	0.911	32.482	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.078	0.008	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.051	-0.015	34.763	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.028	0.003	37.514	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.095	0.013	40.898	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.872	-0.946	42.864	0.084	0.084	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.788	-0.899	40.158	0.110	0.110	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.005	0.003	36.892	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.873	0.942	40.674	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.045	0.044	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.045	0.017	44.795	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.937	0.949	47.140	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.051	-0.030	48.525	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.784	-0.857	50.142	0.012	0.012	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.003	0.001	50.512	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.014	0.007	53.278	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.035	-0.030	51.781	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.886	-0.902	56.422	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.059	0.006	59.671	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.006	-0.017	56.795	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.015	0.017	52.622	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.076	0.042	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ARG	1	1.000	0.979	47.784	0.032	0.032	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.935	-0.969	46.678	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.800	-0.890	46.826	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.031	0.014	48.281	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.033	-0.034	41.702	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.042	-0.029	44.317	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.033	0.021	45.673	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.032	0.024	46.547	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.046	-0.011	43.635	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.050	-0.040	45.305	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.047	0.024	48.411	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.001	0.005	45.777	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.817	0.903	41.748	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.849	0.934	48.300	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.043	0.033	50.600	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.009	0.013	49.875	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.044	0.016	48.885	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.072	-0.049	42.627	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.002	0.005	45.216	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.023	-0.021	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.920	0.974	40.183	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.053	-0.033	41.674	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.002	0.009	42.104	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.806	-0.911	43.678	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.007	-0.002	46.443	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.033	-0.003	46.164	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.049	0.012	43.292	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.013	-0.002	45.101	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.020	-0.014	37.709	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.024	0.011	45.553	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.019	-0.010	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.020	-0.007	51.639	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.896	-0.935	53.602	0.039	0.039	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.079	-0.043	52.572	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.075	-0.019	50.379	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.020	0.031	54.109	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.023	-0.016	55.366	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.801	-0.881	56.954	0.016	0.016	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.032	0.023	57.551	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.016	0.013	58.049	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.029	-0.011	51.928	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.014	0.008	53.745	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.826	0.904	45.731	0.014	0.014	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.012	-0.007	50.773	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.034	0.037	52.792	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.005	-0.004	54.273	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.059	-0.041	55.855	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.006	-0.010	54.256	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.033	0.011	58.002	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.038	-0.029	54.978	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.881	0.919	56.927	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.065	-0.026	52.432	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.004	-0.010	54.830	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.007	-0.007	53.893	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.853	0.915	52.583	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.035	0.031	52.317	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.799	0.917	46.557	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.896	0.941	41.545	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.025	-0.015	42.310	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.036	-0.013	38.194	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.784	-0.900	34.648	0.080	0.080	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.057	-0.033	31.961	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.890	0.940	30.430	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.776	-0.868	30.695	0.013	0.013	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.017	-0.022	29.042	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.033	0.027	31.177	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.810	-0.892	34.586	0.045	0.045	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.801	0.879	25.878	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.098	-0.061	32.678	0.008	0.008	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.016	0.001	33.601	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.016	0.013	35.367	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.019	-0.016	32.344	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.016	0.006	34.466	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.014	-0.002	37.020	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.036	0.017	35.059	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.986	1.004	34.465	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.875	0.941	36.516	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.008	0.009	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.005	0.004	34.611	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.020	-0.016	38.703	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.763	-0.860	40.954	0.065	0.065	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.906	0.957	41.190	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.001	-0.004	37.657	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.811	0.885	42.201	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.837	0.919	45.442	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.036	-0.004	41.355	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.923	-0.953	46.013	0.098	0.098	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.007	0.000	46.912	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.031	-0.021	42.071	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	TRP	0	0.021	0.013	41.951	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.020	0.010	40.937	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.836	-0.896	39.821	0.052	0.052	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.008	-0.009	39.297	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.000	-0.006	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.013	0.007	35.602	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.024	0.016	36.583	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.028	-0.009	36.139	0.010	0.010	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.825	0.883	36.271	-0.177	-0.177	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.976	0.985	38.667	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.770	-0.878	40.952	0.079	0.079	0.000	0.000	0.000	0.000
137	A	139	HIS	0	-0.092	-0.052	37.451	0.019	0.019	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.076	0.047	41.714	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.730	0.826	44.238	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.127	0.089	47.412	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.018	-0.011	50.179	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.022	0.004	51.885	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.035	0.044	43.991	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.888	0.921	45.666	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.018	0.015	39.524	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.018	-0.010	40.903	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.033	0.022	36.950	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.032	-0.056	35.783	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.035	-0.004	31.626	0.013	0.013	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.023	0.004	30.313	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.029	-0.021	31.094	0.018	0.018	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.863	-0.956	29.708	0.101	0.101	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.065	-0.013	31.174	0.019	0.019	0.000	0.000	0.000	0.000
154	A	156	TRP	0	-0.031	-0.015	24.581	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.031	0.023	31.384	0.014	0.014	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.032	0.016	27.026	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.820	-0.925	25.302	0.149	0.149	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.026	-0.021	26.975	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.031	-0.012	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.013	-0.003	30.516	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.028	-0.013	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.018	0.012	24.828	0.023	0.023	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.021	-0.010	29.182	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.903	-0.961	25.402	0.237	0.237	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.016	-0.008	27.156	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.754	-0.865	26.082	0.255	0.255	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.009	-0.002	27.753	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.040	-0.013	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.029	0.009	32.677	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.865	0.917	35.998	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.038	0.033	38.997	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.035	-0.010	41.850	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	CYS	0	0.018	0.014	45.031	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.849	-0.911	48.339	0.055	0.055	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.027	0.006	51.387	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.047	0.024	52.595	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.010	-0.018	51.533	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.761	-0.845	53.930	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.000	-0.002	56.533	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	TRP	0	0.009	-0.024	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.028	0.016	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.020	0.029	55.815	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.081	-0.060	56.255	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.038	0.021	56.363	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.794	0.915	50.765	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.067	0.030	48.573	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.016	0.005	50.486	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.031	0.039	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.897	0.934	42.472	0.024	0.024	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.835	0.905	41.317	0.014	0.014	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.044	0.027	45.014	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.855	0.941	45.339	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.028	0.025	47.765	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.019	0.002	50.066	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.002	-0.015	52.476	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.809	-0.888	49.539	0.018	0.018	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.844	0.883	43.702	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.821	0.928	45.035	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.044	-0.023	42.736	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	TRP	0	-0.015	-0.024	45.426	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.844	-0.891	43.648	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.028	0.001	46.092	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.063	-0.026	48.387	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.920	0.962	50.628	0.020	0.020	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.054	0.020	53.878	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.055	-0.035	57.006	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.963	-0.981	60.204	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.764	-0.876	61.580	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.811	-0.927	64.559	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	PRO	0	-0.016	-0.012	63.204	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.748	0.849	64.978	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.815	-0.887	68.138	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.014	0.016	61.294	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.005	-0.001	65.339	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.039	-0.031	60.326	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.013	-0.024	59.589	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.002	-0.003	62.888	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.001	0.009	65.645	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.041	-0.003	63.882	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.075	0.026	65.364	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.012	-0.013	59.335	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.008	-0.002	62.429	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.794	-0.884	64.448	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.050	-0.012	56.906	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.011	-0.011	56.426	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.007	-0.003	61.391	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.007	0.022	64.765	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.862	0.925	60.020	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.050	0.018	61.117	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.833	0.933	55.105	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.037	0.018	60.342	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.005	0.010	62.991	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.023	0.013	62.710	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.822	0.906	57.749	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.859	-0.921	61.827	0.010	0.010	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.014	0.002	61.416	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.071	0.050	60.872	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.892	0.952	60.234	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.057	0.031	59.260	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.037	-0.043	54.500	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	TRP	0	-0.081	-0.033	54.866	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.015	-0.007	49.695	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.052	0.025	47.488	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.837	-0.899	45.452	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	247	PRO	0	0.005	0.004	41.608	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.862	0.890	38.807	0.027	0.027	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.834	-0.900	43.166	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.053	-0.039	42.943	0.003	0.003	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.892	0.922	44.012	0.071	0.071	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.868	0.943	48.711	0.029	0.029	0.000	0.000	0.000	0.000
251	A	253	PRO	0	-0.009	0.002	51.134	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.036	-0.025	52.279	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.040	0.029	54.663	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.024	-0.028	52.726	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.015	0.024	56.646	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.012	-0.055	55.901	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	GLY	0	0.032	0.025	56.372	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.112	-0.062	56.467	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.033	-0.010	51.624	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.023	-0.011	48.658	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.018	0.019	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.082	-0.046	41.939	0.005	0.005	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.005	0.003	43.914	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.079	-0.039	38.904	0.008	0.008	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.002	-0.027	35.046	0.002	0.002	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.932	-0.963	39.451	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.852	-0.943	40.926	0.013	0.013	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.105	-0.041	41.667	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	HIS	0	0.032	0.028	42.098	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.942	-0.974	43.154	0.053	0.053	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-1.010	-1.012	40.629	0.023	0.023	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.868	-0.911	40.699	0.038	0.038	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.024	-0.019	38.107	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.090	-0.050	36.470	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.031	0.019	37.520	0.006	0.006	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.043	-0.021	35.295	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.014	0.009	34.459	0.012	0.012	0.000	0.000	0.000	0.000
278	A	280	SER	0	0.027	-0.009	29.241	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.059	-0.026	28.234	0.011	0.011	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.023	0.028	25.022	0.013	0.013	0.000	0.000	0.000	0.000
281	A	283	TRP	0	0.052	0.000	17.811	0.006	0.006	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.852	-0.908	22.922	0.533	0.533	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.735	-0.855	24.295	0.245	0.245	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.757	0.859	24.362	-0.244	-0.244	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.860	0.916	19.587	-0.663	-0.663	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.945	0.959	25.140	-0.329	-0.329	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.871	0.922	28.225	-0.213	-0.213	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.027	-0.003	25.679	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.924	0.972	22.941	-0.484	-0.484	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.792	-0.848	29.230	0.186	0.186	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.011	-0.020	32.030	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.035	0.018	30.063	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.002	0.003	32.195	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.030	-0.025	34.394	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.030	-0.024	34.133	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.083	0.038	35.668	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.912	0.961	36.356	-0.171	-0.171	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.923	0.960	39.748	-0.147	-0.147	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.011	0.015	35.658	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.004	0.014	39.619	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.040	-0.024	36.252	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.038	0.024	35.964	0.009	0.009	0.000	0.000	0.000	0.000
303	A	305	THR	0	0.015	-0.007	33.187	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.009	-0.006	30.900	0.007	0.007	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.891	-0.922	27.697	0.359	0.359	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.070	-0.041	24.074	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.023	0.008	20.853	0.024	0.024	0.000	0.000	0.000	0.000
308	A	310	ARG	1	0.930	0.957	18.728	-0.604	-0.604	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.002	-0.008	16.082	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.059	0.018	12.481	0.158	0.158	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.017	-0.009	10.172	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.036	0.015	6.973	0.613	0.613	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.899	0.928	1.967	-39.663	-46.511	21.903	-6.599	-8.457	0.069
314	A	316	LEU	0	0.019	0.018	2.827	-3.771	-2.343	0.448	-0.975	-0.900	-0.011
315	A	317	SER	0	-0.013	0.001	2.421	-1.656	-0.319	0.649	-0.750	-1.236	0.000
316	A	318	ILE	0	-0.005	-0.013	2.313	0.305	1.621	2.165	-0.586	-2.896	0.000
317	A	319	PRO	0	-0.002	0.011	4.387	-0.300	-0.228	-0.001	-0.009	-0.062	0.000
318	A	320	LYS	1	0.986	0.989	7.872	1.687	1.687	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.027	0.015	9.609	0.438	0.438	0.000	0.000	0.000	0.000
320	A	322	MET	0	-0.036	-0.032	12.238	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.058	0.043	15.460	0.088	0.088	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.924	0.957	18.997	0.505	0.505	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.978	0.982	17.667	0.883	0.883	0.000	0.000	0.000	0.000
324	A	326	ALA	0	-0.005	-0.010	13.201	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.049	-0.018	13.286	0.124	0.124	0.000	0.000	0.000	0.000
326	A	328	SER	0	0.021	0.028	9.555	-0.327	-0.327	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.929	0.953	10.294	0.934	0.934	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.109	0.060	12.959	0.108	0.108	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.028	0.012	16.161	0.059	0.059	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.841	-0.937	14.360	-1.110	-1.110	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.047	0.021	17.699	0.049	0.049	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.050	-0.016	19.799	0.067	0.067	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.803	0.884	17.971	0.788	0.788	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.063	-0.015	18.458	0.024	0.024	0.000	0.000	0.000	0.000
335	A	337	GLY	0	0.023	0.022	21.592	0.018	0.018	0.000	0.000	0.000	0.000
336	A	338	PHE	0	-0.022	-0.033	21.659	-0.080	-0.080	0.000	0.000	0.000	0.000
337	A	339	TYR	0	-0.026	-0.012	19.352	0.042	0.042	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.946	0.980	21.762	0.453	0.453	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.039	-0.022	25.229	0.011	0.011	0.000	0.000	0.000	0.000
340	A	342	GLN	0	0.006	0.004	28.240	0.009	0.009	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.829	-0.894	31.806	-0.248	-0.248	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.045	-0.043	31.276	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.032	0.030	34.160	0.008	0.008	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.016	0.003	31.449	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.030	0.028	35.671	0.010	0.010	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.015	-0.001	35.320	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	349	LEU	0	-0.006	-0.012	37.725	0.011	0.011	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.894	0.942	38.681	0.144	0.144	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.028	-0.025	39.822	0.008	0.008	0.000	0.000	0.000	0.000
350	A	352	ASP	-1	-0.855	-0.938	39.559	-0.148	-0.148	0.000	0.000	0.000	0.000
351	A	353	GLY	0	-0.014	-0.013	41.675	0.008	0.008	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.006	0.005	42.542	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLN	0	0.058	0.028	43.341	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.006	-0.002	40.957	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	357	TRP	0	0.048	0.015	32.558	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	358	PRO	0	0.020	0.017	34.053	0.004	0.004	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.741	-0.830	34.303	-0.212	-0.212	0.000	0.000	0.000	0.000
358	A	360	PHE	0	-0.006	-0.016	29.666	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.005	-0.013	29.418	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.812	0.876	31.184	0.191	0.191	0.000	0.000	0.000	0.000
361	A	363	ARG	1	0.865	0.934	29.236	0.273	0.273	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.035	-0.010	26.640	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.041	0.026	27.943	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.029	0.007	29.900	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	367	ARG	1	0.941	0.975	26.600	0.381	0.381	0.000	0.000	0.000	0.000
366	A	368	ALA	0	0.004	0.018	25.773	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	369	PHE	0	0.002	-0.013	26.952	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.027	0.031	29.639	0.004	0.004	0.000	0.000	0.000	0.000
369	A	371	ALA	0	-0.032	-0.016	25.332	0.002	0.002	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.032	-0.026	26.420	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.064	-0.009	27.587	0.002	0.002	0.000	0.000	0.000	0.000
372	A	374	ALA	0	-0.014	-0.011	30.889	0.008	0.008	0.000	0.000	0.000	0.000
373	A	375	SER	0	0.037	0.019	32.666	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	LEU	0	-0.023	-0.005	32.107	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.888	0.948	35.292	0.228	0.228	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.011	-0.018	33.747	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	379	HIS	0	0.058	0.026	37.724	0.005	0.005	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.057	-0.047	39.453	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	381	LEU	0	0.013	0.015	40.758	0.006	0.006	0.000	0.000	0.000	0.000
380	A	382	HIS	0	-0.031	-0.008	43.589	0.006	0.006	0.000	0.000	0.000	0.000
381	A	383	ALA	0	-0.013	-0.001	45.922	0.007	0.007	0.000	0.000	0.000	0.000
382	A	384	HIS	0	0.015	0.004	46.102	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	385	PRO	0	0.064	0.020	44.899	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	386	SER	0	0.007	0.004	44.436	0.001	0.001	0.000	0.000	0.000	0.000
385	A	387	GLN	0	-0.054	-0.037	46.314	0.002	0.002	0.000	0.000	0.000	0.000
386	A	388	GLY	0	0.082	0.041	50.074	0.002	0.002	0.000	0.000	0.000	0.000
387	A	389	LEU	0	0.003	-0.009	50.606	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	390	ALA	0	0.057	0.027	51.469	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	391	PHE	0	0.015	0.030	42.762	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.844	0.891	46.510	0.122	0.122	0.000	0.000	0.000	0.000
391	A	393	GLU	-1	-0.784	-0.866	47.649	-0.129	-0.129	0.000	0.000	0.000	0.000
392	A	394	ALA	0	-0.017	-0.018	47.171	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.074	-0.034	41.802	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.829	0.881	44.209	0.124	0.124	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.937	0.985	46.111	0.134	0.134	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.011	0.005	42.293	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.852	0.928	37.913	0.207	0.207	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.869	-0.904	42.421	-0.147	-0.147	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.953	-0.993	44.598	-0.160	-0.160	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.005	0.004	41.071	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	403	VAL	0	-0.077	-0.039	37.769	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	404	GLN	0	0.022	-0.004	34.077	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	405	ALA	0	-0.024	-0.014	32.488	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	406	VAL	0	0.004	0.006	34.455	0.004	0.004	0.000	0.000	0.000	0.000
405	A	407	LEU	0	-0.032	-0.018	30.758	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	408	VAL	0	-0.004	-0.011	33.927	0.013	0.013	0.000	0.000	0.000	0.000
407	A	409	LEU	0	0.009	0.013	33.363	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	410	THR	0	0.046	0.009	35.512	0.014	0.014	0.000	0.000	0.000	0.000
409	A	411	PRO	0	0.037	0.024	35.967	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	412	PRO	0	-0.031	-0.024	34.724	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	413	MET	0	0.016	0.026	36.118	0.003	0.003	0.000	0.000	0.000	0.000
412	A	414	ALA	0	0.051	0.038	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	415	TRP	0	0.006	-0.013	32.553	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.856	-0.905	36.431	-0.087	-0.087	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.828	-0.933	39.612	-0.106	-0.106	0.000	0.000	0.000	0.000
416	A	418	ARG	1	0.923	0.971	29.254	0.192	0.192	0.000	0.000	0.000	0.000
417	A	419	ASN	0	0.001	-0.018	34.712	-0.022	-0.022	0.000	0.000	0.000	0.000
418	A	420	ARG	1	0.921	0.973	37.192	0.097	0.097	0.000	0.000	0.000	0.000
419	A	421	LEU	0	0.034	0.023	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	422	LYS	1	0.798	0.902	31.568	0.224	0.224	0.000	0.000	0.000	0.000
421	A	423	ALA	0	0.037	0.024	37.136	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.022	-0.010	39.630	0.000	0.000	0.000	0.000	0.000	0.000
423	A	425	LEU	0	-0.005	-0.012	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	426	LEU	0	-0.015	0.004	34.831	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.814	0.893	38.346	0.139	0.139	0.000	0.000	0.000	0.000
426	A	428	GLU	-1	-0.810	-0.877	41.865	-0.141	-0.141	0.000	0.000	0.000	0.000
427	A	429	GLY	0	0.050	0.018	39.000	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.066	-0.040	37.354	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	431	PRO	0	0.006	0.016	32.098	0.003	0.003	0.000	0.000	0.000	0.000
430	A	432	SER	0	0.068	0.029	32.523	0.006	0.006	0.000	0.000	0.000	0.000
431	A	433	GLN	0	-0.069	-0.027	27.296	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	434	ILE	0	-0.006	0.008	30.584	0.008	0.008	0.000	0.000	0.000	0.000
433	A	435	LEU	0	0.011	0.005	28.975	-0.023	-0.023	0.000	0.000	0.000	0.000
434	A	436	ASN	0	-0.007	-0.018	31.191	0.003	0.003	0.000	0.000	0.000	0.000
435	A	437	VAL	0	0.041	0.014	32.702	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	438	PRO	0	0.031	0.033	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	439	LEU	0	-0.044	-0.006	28.991	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.893	0.924	30.294	0.164	0.164	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.743	-0.887	29.685	-0.274	-0.274	0.000	0.000	0.000	0.000
440	A	442	GLU	-1	-0.896	-0.934	26.458	-0.312	-0.312	0.000	0.000	0.000	0.000
441	A	443	GLU	-1	-0.851	-0.908	25.796	-0.189	-0.189	0.000	0.000	0.000	0.000
442	A	444	ARG	1	0.818	0.876	18.235	0.609	0.609	0.000	0.000	0.000	0.000
443	A	445	HIS	0	0.009	0.012	17.362	-0.051	-0.051	0.000	0.000	0.000	0.000
444	A	446	ARG	1	0.828	0.901	21.396	0.198	0.198	0.000	0.000	0.000	0.000
445	A	447	TRP	0	0.037	0.001	24.138	-0.032	-0.032	0.000	0.000	0.000	0.000
446	A	448	GLU	-1	-0.751	-0.848	20.360	-0.620	-0.620	0.000	0.000	0.000	0.000
447	A	449	ASN	0	0.020	0.007	18.288	-0.045	-0.045	0.000	0.000	0.000	0.000
448	A	450	ALA	0	-0.032	-0.004	22.223	0.003	0.003	0.000	0.000	0.000	0.000
449	A	451	LEU	0	0.022	-0.011	25.586	0.010	0.010	0.000	0.000	0.000	0.000
450	A	452	LEU	0	0.020	0.015	19.412	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	453	GLY	0	-0.005	0.007	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	454	LEU	0	-0.045	-0.029	25.242	0.016	0.016	0.000	0.000	0.000	0.000
453	A	455	LEU	0	0.005	-0.002	25.612	0.014	0.014	0.000	0.000	0.000	0.000
454	A	456	ALA	0	0.011	0.009	23.446	0.005	0.005	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.809	0.893	25.440	0.348	0.348	0.000	0.000	0.000	0.000
456	A	458	ALA	0	-0.049	-0.006	28.643	0.019	0.019	0.000	0.000	0.000	0.000
457	A	459	GLY	0	-0.005	0.004	29.005	0.015	0.015	0.000	0.000	0.000	0.000
458	A	460	LEU	0	-0.029	0.010	26.384	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	461	GLN	0	0.036	0.014	21.816	-0.031	-0.031	0.000	0.000	0.000	0.000
460	A	462	VAL	0	-0.019	-0.012	20.364	-0.038	-0.038	0.000	0.000	0.000	0.000
461	A	463	VAL	0	-0.016	-0.020	15.324	-0.049	-0.049	0.000	0.000	0.000	0.000
462	A	464	ALA	0	0.038	0.044	17.277	0.064	0.064	0.000	0.000	0.000	0.000
463	A	465	LEU	0	-0.038	-0.026	12.280	-0.146	-0.146	0.000	0.000	0.000	0.000
464	A	466	SER	0	-0.020	-0.027	10.785	-0.058	-0.058	0.000	0.000	0.000	0.000
465	A	467	GLY	0	0.026	0.023	13.116	0.146	0.146	0.000	0.000	0.000	0.000
466	A	468	ALA	0	-0.034	-0.010	13.865	-0.109	-0.109	0.000	0.000	0.000	0.000
467	A	469	TYR	0	-0.034	-0.031	11.110	-0.123	-0.123	0.000	0.000	0.000	0.000
468	A	470	PRO	0	-0.010	-0.009	15.257	0.062	0.062	0.000	0.000	0.000	0.000
469	A	471	ALA	0	-0.010	0.013	18.488	0.046	0.046	0.000	0.000	0.000	0.000
470	A	472	GLU	-1	-0.712	-0.794	19.809	-0.450	-0.450	0.000	0.000	0.000	0.000
471	A	473	LEU	0	0.017	0.002	22.210	0.001	0.001	0.000	0.000	0.000	0.000
472	A	474	ALA	0	-0.016	-0.004	20.575	0.017	0.017	0.000	0.000	0.000	0.000
473	A	475	VAL	0	-0.003	-0.009	22.626	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	476	GLY	0	-0.029	0.004	24.782	0.017	0.017	0.000	0.000	0.000	0.000
475	A	477	PHE	0	-0.003	-0.014	25.288	0.008	0.008	0.000	0.000	0.000	0.000
476	A	478	ASP	-1	-0.914	-0.981	27.964	-0.144	-0.144	0.000	0.000	0.000	0.000
477	A	479	ALA	0	0.049	0.030	30.274	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	480	GLY	0	0.048	0.011	31.914	0.011	0.011	0.000	0.000	0.000	0.000
479	A	481	GLY	0	-0.131	-0.054	32.037	0.008	0.008	0.000	0.000	0.000	0.000
480	A	482	ARG	1	0.865	0.927	33.698	0.082	0.082	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.861	-0.909	34.851	-0.044	-0.044	0.000	0.000	0.000	0.000
482	A	484	SER	0	-0.004	-0.014	35.937	0.004	0.004	0.000	0.000	0.000	0.000
483	A	485	PHE	0	-0.029	-0.027	30.997	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.858	0.959	37.127	0.057	0.057	0.000	0.000	0.000	0.000
485	A	487	PHE	0	-0.006	-0.017	40.836	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	488	GLY	0	0.011	-0.002	38.291	0.001	0.001	0.000	0.000	0.000	0.000
487	A	489	GLY	0	0.030	0.008	34.896	0.004	0.004	0.000	0.000	0.000	0.000
488	A	490	ALA	0	-0.029	-0.019	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	491	ALA	0	0.039	0.024	29.587	0.003	0.003	0.000	0.000	0.000	0.000
490	A	492	CYS	0	-0.078	-0.046	25.151	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	493	ALA	0	0.055	0.030	25.715	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	494	VAL	0	-0.041	-0.022	19.699	-0.015	-0.015	0.000	0.000	0.000	0.000
493	A	495	GLY	0	0.017	-0.010	22.964	0.009	0.009	0.000	0.000	0.000	0.000
494	A	496	GLY	0	0.009	0.031	19.537	0.000	0.000	0.000	0.000	0.000	0.000
495	A	497	ASP	-1	-0.831	-0.945	16.539	-0.906	-0.906	0.000	0.000	0.000	0.000
496	A	498	GLY	0	-0.005	-0.004	17.557	0.014	0.014	0.000	0.000	0.000	0.000
497	A	499	GLY	0	0.053	0.071	19.227	0.041	0.041	0.000	0.000	0.000	0.000
498	A	500	HIS	0	-0.162	-0.106	22.546	0.046	0.046	0.000	0.000	0.000	0.000
499	A	501	LEU	0	0.013	0.037	23.978	0.021	0.021	0.000	0.000	0.000	0.000
500	A	502	LEU	0	-0.013	-0.017	27.272	0.003	0.003	0.000	0.000	0.000	0.000
501	A	503	TRP	0	0.028	0.001	28.751	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.034	0.020	30.844	0.010	0.010	0.000	0.000	0.000	0.000
503	A	505	LEU	0	0.009	-0.014	33.629	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	506	PRO	0	-0.024	-0.002	36.246	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	507	GLU	-1	-0.731	-0.828	39.142	-0.140	-0.140	0.000	0.000	0.000	0.000
506	A	508	ALA	0	-0.050	-0.025	41.809	0.006	0.006	0.000	0.000	0.000	0.000
507	A	509	GLN	0	0.009	0.017	43.544	0.007	0.007	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.015	-0.023	47.168	0.002	0.002	0.000	0.000	0.000	0.000
509	A	511	GLY	0	0.039	0.028	49.915	0.002	0.002	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.907	-0.933	47.559	-0.059	-0.059	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.801	0.873	42.236	0.103	0.103	0.000	0.000	0.000	0.000
512	A	514	ILE	0	0.047	0.026	41.892	0.003	0.003	0.000	0.000	0.000	0.000
513	A	515	PRO	0	0.043	0.005	38.530	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	516	GLN	0	-0.031	-0.023	37.739	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.805	-0.885	38.355	-0.110	-0.110	0.000	0.000	0.000	0.000
516	A	518	VAL	0	-0.063	-0.001	36.697	-0.008	-0.008	0.000	0.000	0.000	0.000
517	A	519	VAL	0	-0.038	-0.026	32.710	-0.011	-0.011	0.000	0.000	0.000	0.000
518	A	520	TRP	0	0.058	0.020	34.117	-0.016	-0.016	0.000	0.000	0.000	0.000
519	A	521	ASP	-1	-0.749	-0.869	35.865	-0.141	-0.141	0.000	0.000	0.000	0.000
520	A	522	LEU	0	-0.116	-0.048	32.853	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	523	LEU	0	-0.030	-0.024	29.655	-0.018	-0.018	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.779	-0.871	32.567	-0.184	-0.184	0.000	0.000	0.000	0.000
523	A	525	GLU	-1	-0.824	-0.898	35.051	-0.212	-0.212	0.000	0.000	0.000	0.000
524	A	526	THR	0	-0.133	-0.079	29.594	-0.019	-0.019	0.000	0.000	0.000	0.000
525	A	527	LEU	0	0.089	0.038	30.350	-0.025	-0.025	0.000	0.000	0.000	0.000
526	A	528	TRP	0	0.038	0.009	32.335	-0.018	-0.018	0.000	0.000	0.000	0.000
527	A	529	ALA	0	-0.091	-0.042	31.496	-0.009	-0.009	0.000	0.000	0.000	0.000
528	A	530	PHE	0	0.000	-0.032	25.336	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	531	ARG	1	0.960	1.006	30.308	0.204	0.204	0.000	0.000	0.000	0.000
530	A	532	ARG	1	0.760	0.862	33.370	0.219	0.219	0.000	0.000	0.000	0.000
531	A	533	LYS	1	0.844	0.911	27.827	0.387	0.387	0.000	0.000	0.000	0.000
532	A	534	ALA	0	0.003	-0.001	28.496	-0.024	-0.024	0.000	0.000	0.000	0.000
533	A	535	GLY	0	-0.038	-0.004	30.321	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	536	ARG	1	0.781	0.855	27.184	0.351	0.351	0.000	0.000	0.000	0.000
535	A	537	LEU	0	0.079	0.036	31.319	-0.018	-0.018	0.000	0.000	0.000	0.000
536	A	538	PRO	0	-0.054	-0.009	26.723	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	539	SER	0	-0.005	-0.031	25.658	0.019	0.019	0.000	0.000	0.000	0.000
538	A	540	ARG	1	0.869	0.917	22.023	0.303	0.303	0.000	0.000	0.000	0.000
539	A	541	VAL	0	-0.009	-0.008	24.467	-0.034	-0.034	0.000	0.000	0.000	0.000
540	A	542	LEU	0	-0.034	-0.010	18.514	0.013	0.013	0.000	0.000	0.000	0.000
541	A	543	LEU	0	0.004	0.006	22.765	-0.008	-0.008	0.000	0.000	0.000	0.000
542	A	544	LEU	0	-0.003	0.000	19.563	0.018	0.018	0.000	0.000	0.000	0.000
543	A	545	ARG	1	0.838	0.889	23.764	0.088	0.088	0.000	0.000	0.000	0.000
544	A	546	ASP	-1	-0.804	-0.899	25.366	-0.072	-0.072	0.000	0.000	0.000	0.000
545	A	547	GLY	0	-0.010	-0.046	26.294	0.007	0.007	0.000	0.000	0.000	0.000
546	A	548	ARG	1	0.821	0.904	27.655	0.073	0.073	0.000	0.000	0.000	0.000
547	A	549	VAL	0	0.000	0.019	30.848	0.007	0.007	0.000	0.000	0.000	0.000
548	A	550	PRO	0	0.012	0.030	31.452	0.002	0.002	0.000	0.000	0.000	0.000
549	A	551	GLN	0	0.034	-0.012	30.169	0.000	0.000	0.000	0.000	0.000	0.000
550	A	552	ASP	-1	-0.831	-0.910	32.271	-0.050	-0.050	0.000	0.000	0.000	0.000
551	A	553	GLU	-1	-0.854	-0.954	34.852	-0.086	-0.086	0.000	0.000	0.000	0.000
552	A	554	PHE	0	0.018	-0.007	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	555	ALA	0	0.014	0.024	33.662	-0.009	-0.009	0.000	0.000	0.000	0.000
554	A	556	LEU	0	0.047	0.031	35.766	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	557	ALA	0	0.035	0.005	33.186	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.040	-0.027	29.544	-0.010	-0.010	0.000	0.000	0.000	0.000
557	A	559	GLU	-1	-0.858	-0.923	33.096	-0.091	-0.091	0.000	0.000	0.000	0.000
558	A	560	ALA	0	-0.019	0.001	35.872	0.001	0.001	0.000	0.000	0.000	0.000
559	A	561	LEU	0	0.007	0.009	29.429	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	562	ALA	0	-0.017	-0.004	33.361	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	563	ARG	1	0.801	0.894	34.415	0.102	0.102	0.000	0.000	0.000	0.000
562	A	564	GLU	-1	-0.938	-0.969	34.566	-0.153	-0.153	0.000	0.000	0.000	0.000
563	A	565	GLY	0	-0.029	0.007	33.989	-0.006	-0.006	0.000	0.000	0.000	0.000
564	A	566	ILE	0	-0.093	-0.042	28.897	-0.018	-0.018	0.000	0.000	0.000	0.000
565	A	567	ALA	0	0.026	0.012	26.497	0.012	0.012	0.000	0.000	0.000	0.000
566	A	568	TYR	0	0.004	-0.020	25.500	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	569	ASP	-1	-0.726	-0.846	21.982	-0.262	-0.262	0.000	0.000	0.000	0.000
568	A	570	LEU	0	-0.019	0.015	23.858	-0.022	-0.022	0.000	0.000	0.000	0.000
569	A	571	VAL	0	0.010	-0.002	19.472	0.021	0.021	0.000	0.000	0.000	0.000
570	A	572	SER	0	-0.039	-0.029	22.866	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	573	VAL	0	-0.004	-0.020	20.280	0.020	0.020	0.000	0.000	0.000	0.000
572	A	574	ARG	1	0.870	0.946	22.071	0.029	0.029	0.000	0.000	0.000	0.000
573	A	575	LYS	1	0.930	0.965	21.621	0.115	0.115	0.000	0.000	0.000	0.000
574	A	576	SER	0	-0.021	-0.010	22.684	0.022	0.022	0.000	0.000	0.000	0.000
575	A	577	GLY	0	0.047	0.016	24.188	0.001	0.001	0.000	0.000	0.000	0.000
576	A	578	GLY	0	0.035	0.023	20.997	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	579	GLY	0	0.006	0.029	20.518	0.037	0.037	0.000	0.000	0.000	0.000
578	A	580	ARG	1	0.763	0.855	20.038	-0.266	-0.266	0.000	0.000	0.000	0.000
579	A	581	VAL	0	0.031	0.004	14.301	0.007	0.007	0.000	0.000	0.000	0.000
580	A	582	TYR	0	-0.020	-0.020	17.304	-0.020	-0.020	0.000	0.000	0.000	0.000
581	A	583	PRO	0	0.042	0.042	14.484	0.023	0.023	0.000	0.000	0.000	0.000
582	A	584	VAL	0	-0.008	0.003	15.981	-0.152	-0.152	0.000	0.000	0.000	0.000
583	A	585	GLN	0	0.049	0.005	16.470	-0.096	-0.096	0.000	0.000	0.000	0.000
584	A	586	GLY	0	0.028	0.045	14.392	0.184	0.184	0.000	0.000	0.000	0.000
585	A	587	ARG	1	0.797	0.868	12.588	-0.825	-0.825	0.000	0.000	0.000	0.000
586	A	588	LEU	0	-0.021	-0.009	11.328	0.301	0.301	0.000	0.000	0.000	0.000
587	A	589	ALA	0	0.008	0.007	6.565	-0.113	-0.113	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.811	-0.936	7.652	-0.597	-0.597	0.000	0.000	0.000	0.000
589	A	591	GLY	0	0.043	0.024	7.557	-0.055	-0.055	0.000	0.000	0.000	0.000
590	A	592	LEU	0	-0.094	-0.033	6.114	0.285	0.285	0.000	0.000	0.000	0.000
591	A	593	TYR	0	0.090	0.032	7.972	-0.310	-0.310	0.000	0.000	0.000	0.000
592	A	594	VAL	0	-0.024	-0.022	9.772	0.192	0.192	0.000	0.000	0.000	0.000
593	A	595	PRO	0	0.014	0.024	12.069	-0.086	-0.086	0.000	0.000	0.000	0.000
594	A	596	LEU	0	-0.089	-0.050	15.046	0.076	0.076	0.000	0.000	0.000	0.000
595	A	597	GLU	-1	-0.793	-0.866	18.556	0.159	0.159	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.850	-0.929	19.697	0.033	0.033	0.000	0.000	0.000	0.000
597	A	599	LYS	1	0.928	0.975	20.497	0.025	0.025	0.000	0.000	0.000	0.000
598	A	600	THR	0	-0.037	-0.019	19.893	-0.016	-0.016	0.000	0.000	0.000	0.000
599	A	601	PHE	0	0.022	0.010	13.934	0.033	0.033	0.000	0.000	0.000	0.000
600	A	602	LEU	0	-0.031	-0.010	14.814	-0.039	-0.039	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.034	0.009	11.023	0.008	0.008	0.000	0.000	0.000	0.000
602	A	604	LEU	0	-0.054	-0.027	11.419	-0.038	-0.038	0.000	0.000	0.000	0.000
603	A	605	THR	0	-0.007	-0.019	10.940	-0.028	-0.028	0.000	0.000	0.000	0.000
604	A	606	VAL	0	-0.026	0.009	11.764	-0.125	-0.125	0.000	0.000	0.000	0.000
605	A	607	HIS	0	0.024	0.006	11.377	-0.086	-0.086	0.000	0.000	0.000	0.000
606	A	608	ARG	1	0.928	0.974	13.968	0.092	0.092	0.000	0.000	0.000	0.000
607	A	609	ASP	-1	-0.820	-0.946	13.420	0.447	0.447	0.000	0.000	0.000	0.000
608	A	610	PHE	0	-0.049	0.017	16.323	0.023	0.023	0.000	0.000	0.000	0.000
609	A	611	ARG	1	1.057	1.028	18.306	-0.069	-0.069	0.000	0.000	0.000	0.000
610	A	612	GLY	0	0.005	0.018	21.091	0.020	0.020	0.000	0.000	0.000	0.000
611	A	613	THR	0	-0.019	-0.014	20.066	0.037	0.037	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.024	0.007	15.848	-0.067	-0.067	0.000	0.000	0.000	0.000
613	A	615	ARG	1	0.934	0.962	18.642	-0.079	-0.079	0.000	0.000	0.000	0.000
614	A	616	PRO	0	0.012	0.017	15.914	-0.042	-0.042	0.000	0.000	0.000	0.000
615	A	617	LEU	0	-0.014	-0.004	16.461	-0.036	-0.036	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.923	0.955	17.296	-0.081	-0.081	0.000	0.000	0.000	0.000
617	A	619	LEU	0	-0.053	-0.022	15.877	-0.039	-0.039	0.000	0.000	0.000	0.000
618	A	620	VAL	0	-0.010	-0.016	19.691	0.032	0.032	0.000	0.000	0.000	0.000
619	A	621	HIS	0	0.008	0.009	20.403	-0.003	-0.003	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.721	-0.816	22.308	-0.050	-0.050	0.000	0.000	0.000	0.000
621	A	623	ALA	0	0.028	0.019	25.570	0.012	0.012	0.000	0.000	0.000	0.000
622	A	624	GLY	0	0.009	-0.001	24.157	-0.023	-0.023	0.000	0.000	0.000	0.000
623	A	625	ASP	-1	-0.965	-0.975	23.859	-0.122	-0.122	0.000	0.000	0.000	0.000
624	A	626	THR	0	-0.087	-0.051	17.621	-0.007	-0.007	0.000	0.000	0.000	0.000
625	A	627	PRO	0	0.029	0.012	15.955	0.022	0.022	0.000	0.000	0.000	0.000
626	A	628	LEU	0	0.037	0.020	15.689	-0.061	-0.061	0.000	0.000	0.000	0.000
627	A	629	GLU	-1	-0.925	-0.959	9.855	-0.562	-0.562	0.000	0.000	0.000	0.000
628	A	630	ALA	0	0.021	0.007	11.785	-0.161	-0.161	0.000	0.000	0.000	0.000
629	A	631	LEU	0	0.063	0.023	13.517	-0.105	-0.105	0.000	0.000	0.000	0.000
630	A	632	ALA	0	-0.039	-0.020	11.632	-0.028	-0.028	0.000	0.000	0.000	0.000
631	A	633	HIS	0	0.008	0.004	6.817	-0.684	-0.684	0.000	0.000	0.000	0.000
632	A	634	GLN	0	0.054	0.030	10.656	-0.076	-0.076	0.000	0.000	0.000	0.000
633	A	635	ILE	0	0.017	0.012	13.711	-0.012	-0.012	0.000	0.000	0.000	0.000
634	A	636	PHE	0	-0.006	0.008	6.863	0.120	0.120	0.000	0.000	0.000	0.000
635	A	637	HIS	0	0.002	-0.008	7.176	0.240	0.240	0.000	0.000	0.000	0.000
636	A	638	LEU	0	-0.009	0.003	11.944	-0.008	-0.008	0.000	0.000	0.000	0.000
637	A	639	THR	0	-0.076	-0.047	14.231	0.073	0.073	0.000	0.000	0.000	0.000
638	A	640	ARG	1	0.821	0.910	10.382	0.618	0.618	0.000	0.000	0.000	0.000
639	A	641	LEU	0	-0.033	0.008	13.688	0.015	0.015	0.000	0.000	0.000	0.000
640	A	642	TYR	0	0.002	0.004	15.347	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)