FMO DATABASE

FMODB ID: 3QZ2L

Calculation Name: 2WPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P5I2

Base Structure: X-ray

Registration Date: 2023-03-14

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	633
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14380094.429129
FMO2-HF: Nuclear repulsion	14139259.480557
FMO2-HF: Total energy	-240834.948572
FMO2-MP2: Total energy	-241543.191981

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:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

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.
-26.456	-18.319	5.385	-5.947	-7.575	-0.018

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ILE	0	0.007	0.005	2.401	-7.240	-3.658	2.296	-2.437	-3.440	0.022
4	A	8	ASP	-1	-0.864	-0.921	2.352	-25.098	-20.744	3.088	-3.465	-3.977	-0.040
5	A	9	ALA	0	0.040	0.005	4.016	2.003	2.102	0.002	-0.035	-0.067	0.000
6	A	10	ALA	0	-0.019	-0.016	7.326	0.630	0.630	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.018	0.009	5.703	0.595	0.595	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.024	0.022	6.431	0.695	0.695	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.817	0.870	9.132	0.958	0.958	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.036	-0.023	10.337	0.206	0.206	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.005	0.005	10.142	0.254	0.254	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.024	0.021	12.752	0.104	0.104	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.019	-0.028	15.287	0.052	0.052	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.062	-0.020	14.774	0.040	0.040	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.022	0.001	16.786	0.051	0.051	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.061	-0.023	19.728	0.005	0.005	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.787	-0.848	21.873	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.008	-0.013	21.571	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.095	-0.077	24.073	0.010	0.010	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.077	-0.061	26.681	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.040	0.033	22.078	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.029	-0.020	22.837	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.040	0.019	23.830	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.041	0.011	20.853	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.012	0.000	17.297	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.014	0.024	19.342	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.890	0.962	21.210	0.160	0.160	0.000	0.000	0.000	0.000
28	A	32	PHE	0	0.035	0.011	12.239	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.802	-0.867	16.411	-0.732	-0.732	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.101	-0.048	17.585	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.051	0.021	18.939	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.022	0.025	13.483	0.019	0.019	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.011	-0.003	13.266	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.886	0.941	14.294	0.318	0.318	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.009	0.004	14.508	0.032	0.032	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.010	-0.027	9.290	0.045	0.045	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.938	-0.954	11.652	-0.484	-0.484	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.012	0.007	13.513	0.072	0.072	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.000	-0.009	12.368	0.067	0.067	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.002	0.007	10.178	0.066	0.066	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.080	-0.037	11.631	0.086	0.086	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.090	-0.031	15.098	0.048	0.048	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.034	-0.053	13.093	0.034	0.034	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.012	0.013	10.186	0.136	0.136	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.971	-0.980	10.083	0.314	0.314	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.050	-0.012	12.641	0.116	0.116	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.003	-0.012	12.219	0.137	0.137	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.898	-0.954	12.351	0.961	0.961	0.000	0.000	0.000	0.000
49	A	53	TYR	0	0.010	0.013	7.571	0.125	0.125	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.002	-0.019	4.497	0.018	0.120	-0.001	-0.010	-0.091	0.000
51	A	55	THR	0	-0.012	-0.014	7.182	0.208	0.208	0.000	0.000	0.000	0.000
52	A	56	TRP	0	0.007	0.021	9.775	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.030	0.018	7.084	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.025	0.004	6.942	-0.258	-0.258	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.050	-0.036	9.790	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.026	0.033	12.951	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.017	0.005	10.491	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.032	-0.025	13.985	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.013	0.002	15.741	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.028	0.017	16.875	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.008	-0.012	17.889	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.021	-0.014	19.435	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.017	0.011	21.907	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.008	-0.011	22.061	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	69	GLN	0	-0.003	0.006	23.546	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.025	-0.010	25.335	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.805	0.898	27.369	0.080	0.080	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.039	0.016	29.140	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.031	0.011	32.697	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.023	-0.017	34.340	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.006	-0.001	32.259	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.896	0.950	27.655	0.077	0.077	0.000	0.000	0.000	0.000
73	A	77	HIS	0	0.025	0.019	31.618	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.017	0.013	34.187	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.788	-0.854	29.126	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.914	-0.955	29.981	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.099	-0.060	32.368	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.824	0.910	34.001	0.077	0.077	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.018	0.018	33.730	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.023	-0.011	31.263	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.028	0.014	33.570	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	TRP	0	-0.020	-0.004	33.838	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.001	-0.005	33.307	0.006	0.006	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.024	0.000	38.602	0.005	0.005	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.021	0.000	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	90	GLN	0	0.031	0.015	43.180	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.889	-0.937	45.364	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.080	-0.007	40.413	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.019	-0.002	44.956	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.033	0.002	44.700	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.084	-0.061	45.096	0.002	0.002	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.004	0.004	43.651	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.015	-0.004	45.360	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.079	0.053	44.972	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.025	0.012	43.794	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.842	-0.935	46.877	0.012	0.012	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.789	0.897	49.744	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.059	0.027	49.545	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.049	-0.037	50.641	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.019	0.031	51.579	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	THR	0	0.020	0.001	48.009	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.038	0.015	41.609	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.869	0.907	46.025	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.045	0.038	48.581	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.016	-0.025	46.007	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.006	-0.003	46.959	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.976	-0.983	48.503	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.851	0.946	51.339	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.034	0.018	47.443	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.028	-0.019	50.372	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	115	TYR	0	-0.057	-0.051	53.086	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.050	0.028	47.619	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.032	0.002	50.135	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.803	-0.840	51.281	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.004	0.005	51.881	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.018	-0.015	51.343	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.050	-0.016	46.161	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.847	0.903	41.471	0.060	0.060	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.100	-0.108	37.648	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.015	0.002	41.952	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.059	-0.030	39.712	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.033	-0.020	41.060	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.006	-0.010	40.635	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.001	0.008	38.991	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.006	-0.004	37.694	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.027	-0.006	33.980	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.862	0.916	35.622	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.006	0.010	37.527	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.819	0.912	39.730	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.005	0.000	40.802	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.043	-0.020	43.944	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.919	-0.956	45.825	0.040	0.040	0.000	0.000	0.000	0.000
133	A	137	ASN	0	0.010	-0.020	41.711	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.825	-0.906	40.834	0.029	0.029	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.003	0.000	42.520	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.000	0.004	41.673	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	141	PHE	0	-0.028	-0.020	37.587	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.033	0.001	37.173	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.031	0.014	34.086	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.027	-0.063	34.668	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.841	-0.932	32.797	0.096	0.096	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.018	-0.026	29.109	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.050	0.033	31.640	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.032	-0.004	32.372	0.004	0.004	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.018	0.005	36.071	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.809	-0.916	39.281	0.051	0.051	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.011	0.005	41.354	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.047	-0.017	44.089	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.022	-0.009	43.423	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.024	-0.011	44.856	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.014	-0.030	41.771	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.071	-0.003	35.153	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.888	-0.934	38.997	0.024	0.024	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.811	-0.869	41.129	0.015	0.015	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.024	0.023	36.654	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.013	0.009	37.006	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.038	-0.017	39.552	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.003	-0.002	42.504	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.028	0.017	37.891	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.024	-0.001	40.831	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.890	0.946	42.109	0.017	0.017	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.021	0.000	41.992	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.915	0.961	37.573	0.032	0.032	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.070	-0.019	42.358	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.080	-0.035	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.058	-0.027	43.150	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.011	-0.013	43.344	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.036	-0.040	38.146	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.024	-0.006	37.977	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	CYM	-1	-0.762	-0.762	36.706	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.052	0.008	35.093	0.005	0.005	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.758	-0.858	34.804	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.022	-0.009	26.335	0.004	0.004	0.000	0.000	0.000	0.000
174	A	178	VAL	0	0.039	0.009	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.009	0.007	26.352	0.010	0.010	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.001	-0.022	28.134	0.011	0.011	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.046	0.038	29.931	0.012	0.012	0.000	0.000	0.000	0.000
178	A	182	THR	0	-0.005	0.025	30.070	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.001	-0.005	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.834	-0.898	34.626	0.095	0.095	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.796	-0.883	36.282	0.086	0.086	0.000	0.000	0.000	0.000
182	A	186	HIS	0	0.055	0.037	29.067	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.012	0.009	30.655	0.007	0.007	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.023	-0.024	25.680	0.007	0.007	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.033	0.023	29.237	0.013	0.013	0.000	0.000	0.000	0.000
186	A	190	GLN	0	-0.059	-0.047	32.022	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.007	0.004	29.010	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.021	-0.001	29.562	0.010	0.010	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.743	0.846	30.676	-0.110	-0.110	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.041	-0.007	32.952	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.027	-0.012	32.000	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.885	-0.941	25.893	0.328	0.328	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.023	-0.018	24.381	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.919	0.986	21.136	-0.346	-0.346	0.000	0.000	0.000	0.000
195	A	199	TYR	0	-0.016	-0.017	23.444	0.004	0.004	0.000	0.000	0.000	0.000
196	A	200	LEU	0	0.013	0.005	25.927	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.875	-0.917	22.600	0.287	0.287	0.000	0.000	0.000	0.000
198	A	202	TYR	0	-0.107	-0.085	21.490	0.020	0.020	0.000	0.000	0.000	0.000
199	A	203	TYR	0	-0.005	-0.018	24.894	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	204	HIS	0	-0.024	-0.006	25.516	0.008	0.008	0.000	0.000	0.000	0.000
201	A	205	HIS	1	0.835	0.894	26.217	-0.229	-0.229	0.000	0.000	0.000	0.000
202	A	206	PHE	0	0.008	-0.004	29.906	0.009	0.009	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.004	0.002	32.486	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.877	-0.940	34.334	0.115	0.115	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.791	0.855	36.325	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.039	0.009	35.713	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.026	0.004	32.436	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.008	0.001	34.341	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.809	-0.890	36.347	0.064	0.064	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.044	-0.024	35.689	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	215	TYR	0	0.008	0.006	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.767	-0.879	35.856	0.051	0.051	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.142	-0.066	38.535	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.062	-0.045	35.389	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.049	-0.006	34.177	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.020	-0.010	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	GLN	0	0.016	0.001	39.836	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.033	0.023	39.047	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.009	0.009	41.754	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.034	0.018	44.981	0.003	0.003	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.042	-0.038	47.037	0.004	0.004	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.044	-0.027	47.437	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.036	-0.024	43.479	0.002	0.002	0.000	0.000	0.000	0.000
224	A	228	PRO	0	-0.011	0.020	43.685	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.021	-0.007	42.403	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.010	-0.013	36.959	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	231	PHE	0	-0.023	-0.011	33.334	0.007	0.007	0.000	0.000	0.000	0.000
228	A	232	THR	0	0.017	0.003	37.577	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.086	-0.038	37.913	0.011	0.011	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.010	0.010	36.775	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.861	-0.937	38.733	0.101	0.101	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.912	-0.947	38.089	0.125	0.125	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.039	0.016	33.621	0.003	0.003	0.000	0.000	0.000	0.000
234	A	238	ARG	1	0.883	0.950	35.631	-0.110	-0.110	0.000	0.000	0.000	0.000
235	A	239	GLN	0	-0.002	0.015	31.882	0.015	0.015	0.000	0.000	0.000	0.000
236	A	240	TRP	0	-0.002	-0.006	35.448	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.012	0.006	30.851	0.013	0.013	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.012	-0.019	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.074	-0.034	33.747	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.020	-0.022	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	PHE	0	-0.004	0.005	34.926	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	246	TYR	0	0.020	0.015	39.217	0.002	0.002	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.032	0.013	39.231	0.004	0.004	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.024	-0.016	39.175	0.006	0.006	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.042	-0.050	36.255	0.002	0.002	0.000	0.000	0.000	0.000
246	A	250	TRP	0	0.004	0.007	32.144	0.004	0.004	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.748	-0.853	30.375	0.062	0.062	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.016	-0.020	26.131	0.015	0.015	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.003	0.005	23.010	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	254	TRP	0	0.031	0.001	21.752	0.021	0.021	0.000	0.000	0.000	0.000
251	A	255	SER	0	-0.060	-0.029	20.136	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.021	-0.020	18.549	0.070	0.070	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.066	0.027	14.043	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.010	-0.004	16.470	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.024	0.022	18.142	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.012	0.004	17.287	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	261	GLY	0	-0.010	-0.025	17.864	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.788	-0.881	18.524	0.208	0.208	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.024	0.014	21.937	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.010	-0.008	20.039	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	265	LEU	0	-0.039	-0.019	19.533	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.074	0.043	22.992	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	267	MET	0	-0.045	-0.004	23.973	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.015	-0.024	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.937	-0.967	26.146	0.071	0.071	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.007	0.006	28.321	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.005	0.005	28.615	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.027	-0.024	27.164	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.022	-0.001	31.031	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.068	-0.044	33.622	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.007	0.003	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.796	-0.889	32.993	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.017	-0.001	33.318	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	278	PHE	0	0.064	0.025	29.435	0.008	0.008	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.829	0.892	32.672	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.022	-0.013	28.030	0.009	0.009	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.727	-0.881	31.851	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.018	-0.026	32.268	0.008	0.008	0.000	0.000	0.000	0.000
279	A	283	THR	0	0.045	0.014	29.417	0.004	0.004	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.015	0.007	29.623	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.056	0.017	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.001	0.029	25.852	0.010	0.010	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.014	-0.006	19.496	0.013	0.013	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.850	0.916	26.269	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.764	0.829	23.881	0.014	0.014	0.000	0.000	0.000	0.000
286	A	290	PRO	0	0.011	0.003	27.505	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.023	0.013	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.033	-0.018	30.690	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.054	0.026	33.428	0.007	0.007	0.000	0.000	0.000	0.000
290	A	294	CYS	0	-0.081	-0.005	30.798	0.007	0.007	0.000	0.000	0.000	0.000
291	A	295	MET	0	0.050	0.034	31.752	0.002	0.002	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.049	-0.029	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	297	GLN	0	0.009	0.019	26.888	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.016	-0.001	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.707	-0.831	21.506	-0.051	-0.051	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.016	0.015	22.876	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	HIS	1	0.837	0.896	25.213	0.082	0.082	0.000	0.000	0.000	0.000
298	A	302	THR	0	0.009	0.015	18.836	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.040	0.028	20.559	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.004	0.002	21.745	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.024	-0.014	20.140	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	306	ALA	0	-0.010	0.005	17.916	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.018	-0.003	19.484	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	308	ARG	1	0.813	0.905	22.144	0.169	0.169	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.002	0.001	18.984	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	310	VAL	0	0.014	0.003	18.323	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.008	0.009	20.500	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.840	-0.913	22.324	-0.216	-0.216	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.066	-0.034	17.302	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.033	-0.024	20.903	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	ALA	0	-0.046	-0.018	23.441	0.014	0.014	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.006	0.009	25.929	0.007	0.007	0.000	0.000	0.000	0.000
313	A	317	SER	0	-0.101	-0.063	27.813	0.005	0.005	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.018	-0.010	28.843	0.010	0.010	0.000	0.000	0.000	0.000
315	A	319	VAL	0	-0.058	-0.029	30.363	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	320	MET	0	0.011	0.004	26.149	0.014	0.014	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.782	0.843	30.560	0.028	0.028	0.000	0.000	0.000	0.000
318	A	322	ALA	0	0.016	0.011	32.465	0.007	0.007	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.912	-0.958	33.565	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	324	ALA	0	-0.009	-0.003	34.744	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.024	-0.004	36.688	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	326	VAL	0	-0.011	-0.002	37.443	0.004	0.004	0.000	0.000	0.000	0.000
323	A	327	PRO	0	0.036	0.018	40.730	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	328	MET	0	0.007	0.020	40.551	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	329	ALA	0	-0.013	-0.014	39.835	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.932	-0.982	37.063	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	331	LEU	0	-0.001	0.001	35.609	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	332	PRO	0	-0.038	-0.013	34.371	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	333	PRO	0	-0.001	-0.005	30.594	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	334	TYR	0	0.017	-0.009	29.595	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	335	PHE	0	-0.010	0.013	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.033	0.030	27.447	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	337	SER	0	-0.010	-0.022	26.749	0.007	0.007	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.013	0.001	25.846	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	339	VAL	0	-0.008	-0.016	21.286	0.011	0.011	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.077	0.030	19.497	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	341	ARG	1	0.907	0.977	24.489	0.168	0.168	0.000	0.000	0.000	0.000
338	A	342	GLY	0	-0.012	-0.008	27.855	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	343	HIS	0	-0.096	-0.051	23.644	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.750	-0.880	24.362	-0.115	-0.115	0.000	0.000	0.000	0.000
341	A	345	CYS	0	-0.035	0.003	26.637	0.007	0.007	0.000	0.000	0.000	0.000
342	A	346	HIS	0	0.005	0.019	29.014	0.002	0.002	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.027	-0.016	32.416	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.056	0.035	34.519	0.002	0.002	0.000	0.000	0.000	0.000
345	A	349	TYR	0	0.083	0.031	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	350	HIS	0	-0.001	-0.001	40.350	0.002	0.002	0.000	0.000	0.000	0.000
347	A	351	SER	0	0.055	0.016	42.252	0.002	0.002	0.000	0.000	0.000	0.000
348	A	352	THR	0	0.051	0.044	44.413	0.002	0.002	0.000	0.000	0.000	0.000
349	A	353	LEU	0	0.015	0.007	46.255	0.002	0.002	0.000	0.000	0.000	0.000
350	A	354	MET	0	-0.046	0.000	47.368	0.003	0.003	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.051	0.012	48.760	0.002	0.002	0.000	0.000	0.000	0.000
352	A	356	ALA	0	0.016	0.005	50.382	0.002	0.002	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.018	0.017	52.129	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	TRP	0	-0.009	-0.023	52.464	0.002	0.002	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.016	0.006	53.986	0.002	0.002	0.000	0.000	0.000	0.000
356	A	360	ALA	0	-0.016	0.007	56.240	0.001	0.001	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.030	-0.014	58.118	0.001	0.001	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.039	-0.015	59.582	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	LEU	0	-0.023	-0.020	58.975	0.001	0.001	0.000	0.000	0.000	0.000
360	A	364	GLN	0	-0.046	-0.021	62.367	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.751	0.842	58.693	0.027	0.027	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.009	0.011	58.564	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	367	ASP	-1	-0.760	-0.865	57.309	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	368	ILE	0	0.017	0.023	53.950	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.010	-0.002	52.444	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	370	GLN	0	-0.053	-0.036	52.483	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	371	ASP	-1	-0.859	-0.935	52.019	-0.048	-0.048	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.019	0.007	47.621	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	373	ILE	0	-0.036	-0.029	47.853	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	374	ALA	0	-0.069	-0.024	47.951	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	375	HIS	0	-0.053	-0.016	46.318	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	376	SER	0	-0.028	-0.017	44.015	0.000	0.000	0.000	0.000	0.000	0.000
373	A	377	PRO	0	-0.015	-0.004	39.010	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	378	PRO	0	-0.020	-0.006	38.490	0.000	0.000	0.000	0.000	0.000	0.000
375	A	379	LEU	0	0.004	0.013	37.377	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	380	PRO	0	-0.069	-0.033	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	381	PRO	0	0.032	-0.001	32.932	0.006	0.006	0.000	0.000	0.000	0.000
378	A	382	ASN	0	-0.030	-0.019	31.111	0.002	0.002	0.000	0.000	0.000	0.000
379	A	383	CYS	0	0.014	0.020	32.811	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	384	ALA	0	-0.036	-0.024	35.064	0.002	0.002	0.000	0.000	0.000	0.000
381	A	385	TRP	0	0.046	0.016	37.820	0.001	0.001	0.000	0.000	0.000	0.000
382	A	386	LEU	0	-0.006	0.023	38.013	0.000	0.000	0.000	0.000	0.000	0.000
383	A	387	SER	0	-0.012	-0.016	41.826	0.001	0.001	0.000	0.000	0.000	0.000
384	A	388	TYR	0	0.000	-0.022	43.956	0.002	0.002	0.000	0.000	0.000	0.000
385	A	389	VAL	0	0.036	0.032	47.561	0.000	0.000	0.000	0.000	0.000	0.000
386	A	390	ARG	1	0.854	0.926	49.932	0.011	0.011	0.000	0.000	0.000	0.000
387	A	391	CYS	0	-0.023	-0.009	45.494	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	392	HIS	0	0.077	0.045	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	393	ASP	-1	-0.788	-0.878	43.889	0.006	0.006	0.000	0.000	0.000	0.000
390	A	394	ASP	-1	-0.878	-0.944	47.370	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	395	ILE	0	-0.053	-0.029	48.350	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	396	GLY	0	0.068	0.043	47.296	0.002	0.002	0.000	0.000	0.000	0.000
393	A	397	TRP	0	-0.004	-0.037	48.240	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	398	ASN	0	0.032	0.010	44.309	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	399	VAL	0	-0.024	-0.003	43.853	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	400	LEU	0	-0.010	-0.001	46.013	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	401	GLN	0	-0.029	-0.017	47.810	0.002	0.002	0.000	0.000	0.000	0.000
398	A	402	HIS	0	-0.042	-0.018	46.752	0.002	0.002	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.783	-0.925	47.554	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	404	ALA	0	-0.042	-0.004	51.300	0.000	0.000	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.011	-0.006	52.309	0.002	0.002	0.000	0.000	0.000	0.000
402	A	406	GLY	0	0.002	0.015	53.916	0.001	0.001	0.000	0.000	0.000	0.000
403	A	407	THR	0	-0.042	-0.049	52.740	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	408	ALA	0	-0.029	-0.020	55.700	0.001	0.001	0.000	0.000	0.000	0.000
405	A	409	ALA	0	-0.035	-0.017	56.713	0.001	0.001	0.000	0.000	0.000	0.000
406	A	410	GLN	0	-0.009	-0.013	55.061	0.001	0.001	0.000	0.000	0.000	0.000
407	A	411	PRO	0	0.029	0.034	57.732	0.001	0.001	0.000	0.000	0.000	0.000
408	A	412	PRO	0	0.045	0.035	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	413	PHE	0	-0.020	-0.018	53.415	0.001	0.001	0.000	0.000	0.000	0.000
410	A	414	SER	0	0.027	0.021	57.247	0.000	0.000	0.000	0.000	0.000	0.000
411	A	415	LEU	0	0.080	0.026	51.733	0.001	0.001	0.000	0.000	0.000	0.000
412	A	416	ARG	1	0.875	0.930	54.551	0.006	0.006	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.913	-0.951	58.200	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	418	VAL	0	0.004	0.003	56.407	0.001	0.001	0.000	0.000	0.000	0.000
415	A	419	ALA	0	0.014	0.008	55.976	0.001	0.001	0.000	0.000	0.000	0.000
416	A	420	GLN	0	-0.014	-0.019	57.802	0.001	0.001	0.000	0.000	0.000	0.000
417	A	421	PHE	0	-0.007	0.010	61.333	0.001	0.001	0.000	0.000	0.000	0.000
418	A	422	TYR	0	-0.006	-0.035	57.882	0.001	0.001	0.000	0.000	0.000	0.000
419	A	423	ALA	0	-0.035	-0.002	59.502	0.001	0.001	0.000	0.000	0.000	0.000
420	A	424	ASN	0	-0.042	-0.018	61.160	0.000	0.000	0.000	0.000	0.000	0.000
421	A	425	ALA	0	-0.009	-0.006	63.579	0.001	0.001	0.000	0.000	0.000	0.000
422	A	426	VAL	0	-0.027	-0.012	65.407	0.000	0.000	0.000	0.000	0.000	0.000
423	A	427	PRO	0	0.003	-0.017	67.904	0.000	0.000	0.000	0.000	0.000	0.000
424	A	428	GLY	0	-0.007	-0.004	70.707	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	429	SER	0	-0.031	0.005	64.696	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	430	TYR	0	0.026	0.001	63.011	0.001	0.001	0.000	0.000	0.000	0.000
427	A	431	ALA	0	-0.017	0.013	61.741	0.000	0.000	0.000	0.000	0.000	0.000
428	A	432	ARG	1	0.745	0.844	62.647	0.006	0.006	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.050	0.029	59.063	0.001	0.001	0.000	0.000	0.000	0.000
430	A	434	GLU	-1	-0.898	-0.959	57.983	0.005	0.005	0.000	0.000	0.000	0.000
431	A	435	SER	0	-0.021	-0.015	56.558	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	436	PHE	0	-0.010	-0.004	49.003	0.002	0.002	0.000	0.000	0.000	0.000
433	A	437	GLN	0	-0.028	-0.014	50.626	0.001	0.001	0.000	0.000	0.000	0.000
434	A	438	SER	0	-0.019	-0.025	52.518	0.000	0.000	0.000	0.000	0.000	0.000
435	A	439	SER	0	-0.023	-0.022	51.521	0.001	0.001	0.000	0.000	0.000	0.000
436	A	440	GLY	0	0.056	0.044	47.698	0.003	0.003	0.000	0.000	0.000	0.000
437	A	441	ASP	-1	-0.832	-0.877	46.801	0.000	0.000	0.000	0.000	0.000	0.000
438	A	442	GLY	0	0.042	0.013	49.016	0.001	0.001	0.000	0.000	0.000	0.000
439	A	443	VAL	0	-0.132	-0.084	51.439	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	444	HIS	0	-0.017	0.001	51.563	0.001	0.001	0.000	0.000	0.000	0.000
441	A	445	GLY	0	0.064	0.042	50.997	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	446	THR	0	-0.049	-0.025	51.909	0.001	0.001	0.000	0.000	0.000	0.000
443	A	447	ASN	0	0.078	0.035	52.683	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	448	GLY	0	0.034	0.011	54.521	0.000	0.000	0.000	0.000	0.000	0.000
445	A	449	MET	0	-0.020	0.006	54.430	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	450	SER	0	0.021	-0.037	54.461	0.000	0.000	0.000	0.000	0.000	0.000
447	A	451	ALA	0	0.025	0.013	56.927	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	452	ALA	0	-0.012	-0.004	59.893	0.000	0.000	0.000	0.000	0.000	0.000
449	A	453	LEU	0	-0.007	0.010	55.677	0.000	0.000	0.000	0.000	0.000	0.000
450	A	454	VAL	0	-0.016	-0.011	59.328	0.000	0.000	0.000	0.000	0.000	0.000
451	A	455	GLY	0	0.028	0.008	61.918	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	456	VAL	0	-0.035	-0.012	63.511	0.000	0.000	0.000	0.000	0.000	0.000
453	A	457	GLN	0	-0.016	-0.015	63.938	0.000	0.000	0.000	0.000	0.000	0.000
454	A	458	ALA	0	0.046	0.034	66.443	0.001	0.001	0.000	0.000	0.000	0.000
455	A	459	ALA	0	-0.025	-0.008	68.633	0.000	0.000	0.000	0.000	0.000	0.000
456	A	460	HIS	0	0.007	-0.001	67.144	0.000	0.000	0.000	0.000	0.000	0.000
457	A	461	GLU	-1	-0.835	-0.888	68.329	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	462	HIS	0	-0.043	-0.016	72.343	0.001	0.001	0.000	0.000	0.000	0.000
459	A	463	ALA	0	-0.047	-0.020	74.434	0.000	0.000	0.000	0.000	0.000	0.000
460	A	464	ASP	-1	-0.837	-0.922	73.904	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	465	ALA	0	0.031	-0.003	73.104	0.000	0.000	0.000	0.000	0.000	0.000
462	A	466	ALA	0	-0.005	-0.010	72.829	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	467	ALA	0	-0.039	-0.032	71.014	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	468	ALA	0	0.027	0.008	68.748	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	469	ALA	0	-0.028	-0.012	67.740	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	470	ARG	1	0.949	0.985	67.745	0.013	0.013	0.000	0.000	0.000	0.000
467	A	471	ALA	0	-0.001	0.016	64.850	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	472	VAL	0	0.013	-0.004	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	473	ASP	-1	-0.828	-0.892	62.685	-0.022	-0.022	0.000	0.000	0.000	0.000
470	A	474	ARG	1	0.865	0.939	61.569	0.014	0.014	0.000	0.000	0.000	0.000
471	A	475	LEU	0	-0.020	0.003	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	476	VAL	0	-0.004	-0.017	57.747	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	477	LEU	0	-0.038	0.002	57.933	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	478	LEU	0	0.001	0.003	54.941	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	479	TYR	0	-0.024	-0.061	50.949	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	480	ALA	0	-0.021	-0.006	53.140	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	481	VAL	0	0.006	0.006	51.482	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	482	SER	0	-0.001	-0.004	49.109	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	483	LEU	0	-0.027	-0.020	48.804	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	484	ALA	0	0.017	0.017	50.299	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	485	MET	0	0.003	0.018	45.108	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	486	PRO	0	-0.028	0.001	42.600	0.000	0.000	0.000	0.000	0.000	0.000
483	A	487	GLY	0	0.047	-0.001	41.354	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	488	VAL	0	-0.012	0.001	40.547	0.001	0.001	0.000	0.000	0.000	0.000
485	A	489	PRO	0	-0.048	-0.004	43.237	0.003	0.003	0.000	0.000	0.000	0.000
486	A	490	LEU	0	-0.008	-0.011	43.045	0.000	0.000	0.000	0.000	0.000	0.000
487	A	491	ILE	0	-0.018	-0.018	46.465	0.002	0.002	0.000	0.000	0.000	0.000
488	A	492	TYR	0	-0.029	-0.025	48.017	0.001	0.001	0.000	0.000	0.000	0.000
489	A	493	MET	0	0.023	0.018	49.692	0.000	0.000	0.000	0.000	0.000	0.000
490	A	494	GLY	0	0.034	0.006	51.499	0.002	0.002	0.000	0.000	0.000	0.000
491	A	495	ASP	-1	-0.726	-0.816	53.684	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	496	GLU	-1	-0.798	-0.861	54.250	-0.016	-0.016	0.000	0.000	0.000	0.000
493	A	497	LEU	0	-0.064	-0.044	56.652	0.000	0.000	0.000	0.000	0.000	0.000
494	A	498	ALA	0	-0.040	-0.025	58.842	0.001	0.001	0.000	0.000	0.000	0.000
495	A	499	LEU	0	-0.024	0.002	56.278	0.001	0.001	0.000	0.000	0.000	0.000
496	A	500	PRO	0	-0.012	-0.006	59.038	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	501	ASN	0	0.030	0.001	58.652	0.000	0.000	0.000	0.000	0.000	0.000
498	A	502	ASP	-1	-0.860	-0.935	57.448	0.007	0.007	0.000	0.000	0.000	0.000
499	A	503	THR	0	0.053	0.002	58.798	0.000	0.000	0.000	0.000	0.000	0.000
500	A	504	ALA	0	0.003	0.010	60.208	0.001	0.001	0.000	0.000	0.000	0.000
501	A	505	TYR	0	-0.049	-0.021	56.246	0.002	0.002	0.000	0.000	0.000	0.000
502	A	506	LEU	0	0.012	0.011	58.321	0.002	0.002	0.000	0.000	0.000	0.000
503	A	507	ASP	-1	-0.969	-0.976	60.645	0.014	0.014	0.000	0.000	0.000	0.000
504	A	508	ASP	-1	-0.839	-0.901	56.540	0.023	0.023	0.000	0.000	0.000	0.000
505	A	509	ALA	0	-0.056	-0.048	57.742	0.000	0.000	0.000	0.000	0.000	0.000
506	A	510	GLN	0	-0.005	0.004	50.423	0.000	0.000	0.000	0.000	0.000	0.000
507	A	511	ARG	1	0.861	0.908	52.547	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	512	ARG	1	0.938	0.988	54.372	-0.024	-0.024	0.000	0.000	0.000	0.000
509	A	513	HIS	0	-0.049	-0.019	49.859	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	514	GLU	-1	-0.808	-0.872	48.811	0.014	0.014	0.000	0.000	0.000	0.000
511	A	515	GLY	0	0.073	0.017	52.544	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	516	ARG	1	0.785	0.857	44.725	-0.014	-0.014	0.000	0.000	0.000	0.000
513	A	517	TRP	0	-0.034	-0.033	49.647	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	518	LEU	0	-0.025	0.024	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	519	HIS	0	-0.013	-0.006	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	520	ARG	1	0.900	0.963	46.404	-0.010	-0.010	0.000	0.000	0.000	0.000
517	A	521	PRO	0	0.065	0.055	52.614	0.003	0.003	0.000	0.000	0.000	0.000
518	A	522	ALA	0	-0.015	-0.015	53.977	0.000	0.000	0.000	0.000	0.000	0.000
519	A	523	MET	0	-0.016	-0.016	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	524	ALA	0	0.014	0.024	56.050	0.001	0.001	0.000	0.000	0.000	0.000
521	A	525	TRP	0	-0.011	-0.044	53.686	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	526	GLU	-1	-0.862	-0.943	60.056	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	527	LEU	0	0.008	0.005	61.683	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	528	ALA	0	0.051	0.030	58.773	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	529	ALA	0	-0.081	-0.034	60.612	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	530	GLN	0	-0.022	-0.014	63.391	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	531	ARG	1	0.849	0.910	58.979	0.015	0.015	0.000	0.000	0.000	0.000
528	A	532	HIS	1	0.802	0.881	60.491	0.017	0.017	0.000	0.000	0.000	0.000
529	A	533	ASP	-1	-0.828	-0.875	65.095	-0.012	-0.012	0.000	0.000	0.000	0.000
530	A	534	ALA	0	0.019	-0.003	68.027	0.000	0.000	0.000	0.000	0.000	0.000
531	A	535	SER	0	-0.087	-0.048	69.098	0.000	0.000	0.000	0.000	0.000	0.000
532	A	536	THR	0	0.012	0.010	67.274	0.001	0.001	0.000	0.000	0.000	0.000
533	A	537	LEU	0	0.031	0.016	64.375	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	538	ALA	0	0.042	0.018	62.644	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	539	GLY	0	0.008	0.006	62.622	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	540	THR	0	-0.037	-0.018	64.334	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	541	VAL	0	-0.009	-0.012	59.452	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	542	TYR	0	0.023	-0.010	56.506	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	543	THR	0	-0.048	-0.045	59.622	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	544	ARG	1	0.839	0.904	61.478	0.021	0.021	0.000	0.000	0.000	0.000
541	A	545	LEU	0	0.029	0.025	55.748	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	546	ARG	1	0.841	0.927	54.960	0.029	0.029	0.000	0.000	0.000	0.000
543	A	547	ALA	0	-0.029	0.002	57.492	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	548	LEU	0	0.052	0.022	55.930	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	549	ILE	0	-0.001	0.001	51.868	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	550	ARG	1	0.916	0.962	53.291	0.030	0.030	0.000	0.000	0.000	0.000
547	A	551	LEU	0	-0.013	-0.006	55.107	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	552	ARG	1	0.828	0.916	45.416	0.052	0.052	0.000	0.000	0.000	0.000
549	A	553	ALA	0	0.017	0.011	50.230	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	554	GLY	0	-0.020	-0.006	50.902	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	555	LEU	0	-0.044	-0.024	52.048	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	556	PRO	0	0.032	0.004	48.485	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	557	ALA	0	-0.041	-0.011	47.750	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	558	LEU	0	0.029	0.002	48.457	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	559	ALA	0	0.008	0.031	43.745	0.000	0.000	0.000	0.000	0.000	0.000
556	A	560	ALA	0	0.000	-0.016	40.326	0.000	0.000	0.000	0.000	0.000	0.000
557	A	561	THR	0	-0.016	0.005	39.302	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	562	GLN	0	-0.067	-0.017	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	563	SER	0	0.045	0.026	44.716	0.002	0.002	0.000	0.000	0.000	0.000
560	A	564	LEU	0	0.051	0.020	45.380	0.003	0.003	0.000	0.000	0.000	0.000
561	A	565	GLY	0	0.015	0.025	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	566	SER	0	0.016	0.013	50.114	0.002	0.002	0.000	0.000	0.000	0.000
563	A	567	VAL	0	-0.040	-0.023	53.055	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	568	ALA	0	0.030	0.015	56.592	0.002	0.002	0.000	0.000	0.000	0.000
565	A	569	LEU	0	0.003	-0.006	58.572	0.000	0.000	0.000	0.000	0.000	0.000
566	A	570	GLY	0	-0.003	-0.005	62.063	0.000	0.000	0.000	0.000	0.000	0.000
567	A	571	ASP	-1	-0.797	-0.862	64.750	-0.026	-0.026	0.000	0.000	0.000	0.000
568	A	572	ALA	0	0.052	0.024	62.233	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	573	ARG	1	0.863	0.900	61.973	0.025	0.025	0.000	0.000	0.000	0.000
570	A	574	LEU	0	-0.048	-0.013	62.284	0.000	0.000	0.000	0.000	0.000	0.000
571	A	575	PHE	0	0.021	0.012	52.699	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	576	ALA	0	-0.017	0.001	57.446	0.000	0.000	0.000	0.000	0.000	0.000
573	A	577	LEU	0	0.018	0.023	51.029	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	578	THR	0	0.006	-0.012	51.867	0.002	0.002	0.000	0.000	0.000	0.000
575	A	579	ARG	1	0.720	0.844	45.717	0.067	0.067	0.000	0.000	0.000	0.000
576	A	580	GLY	0	0.043	0.019	48.829	0.001	0.001	0.000	0.000	0.000	0.000
577	A	581	ASP	-1	-0.926	-0.958	49.682	-0.074	-0.074	0.000	0.000	0.000	0.000
578	A	582	SER	0	-0.098	-0.069	52.772	0.003	0.003	0.000	0.000	0.000	0.000
579	A	583	PHE	0	0.066	0.034	52.980	0.002	0.002	0.000	0.000	0.000	0.000
580	A	584	LEU	0	-0.018	-0.006	54.653	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	585	ALA	0	-0.006	0.012	55.352	0.002	0.002	0.000	0.000	0.000	0.000
582	A	586	VAL	0	-0.009	-0.011	57.306	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	587	HIS	0	-0.009	-0.022	55.709	0.001	0.001	0.000	0.000	0.000	0.000
584	A	588	ASN	0	-0.024	-0.019	60.700	0.000	0.000	0.000	0.000	0.000	0.000
585	A	589	PHE	0	0.017	-0.004	56.851	0.001	0.001	0.000	0.000	0.000	0.000
586	A	590	SER	0	0.018	0.004	62.492	0.001	0.001	0.000	0.000	0.000	0.000
587	A	591	ASP	-1	-0.887	-0.943	66.135	-0.018	-0.018	0.000	0.000	0.000	0.000
588	A	592	VAL	0	-0.020	-0.017	69.197	0.001	0.001	0.000	0.000	0.000	0.000
589	A	593	PRO	0	-0.033	-0.009	69.615	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	594	LEU	0	0.014	0.011	67.058	0.000	0.000	0.000	0.000	0.000	0.000
591	A	595	PRO	0	-0.023	-0.005	69.069	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	596	VAL	0	0.004	-0.006	64.177	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	597	ASP	-1	-0.758	-0.849	67.621	-0.036	-0.036	0.000	0.000	0.000	0.000
594	A	598	LEU	0	0.002	-0.015	63.326	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	599	THR	0	-0.066	-0.061	64.456	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	600	GLN	0	-0.065	-0.027	65.544	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	601	THR	0	-0.015	0.003	60.284	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	602	GLY	0	-0.021	0.000	60.376	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	603	HIS	1	0.858	0.917	57.135	0.049	0.049	0.000	0.000	0.000	0.000
600	A	604	ALA	0	0.034	0.015	62.314	0.001	0.001	0.000	0.000	0.000	0.000
601	A	605	LEU	0	-0.033	-0.032	65.046	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	606	TRP	0	-0.029	-0.008	56.237	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	607	ALA	0	-0.007	-0.002	62.582	0.002	0.002	0.000	0.000	0.000	0.000
604	A	608	VAL	0	0.009	0.012	62.440	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	609	LEU	0	-0.039	-0.036	58.047	0.000	0.000	0.000	0.000	0.000	0.000
606	A	610	ASP	-1	-0.808	-0.905	62.399	-0.030	-0.030	0.000	0.000	0.000	0.000
607	A	611	THR	0	-0.064	-0.054	59.796	0.000	0.000	0.000	0.000	0.000	0.000
608	A	612	ASP	-1	-0.858	-0.902	61.974	-0.028	-0.028	0.000	0.000	0.000	0.000
609	A	613	GLY	0	-0.069	-0.017	64.630	0.001	0.001	0.000	0.000	0.000	0.000
610	A	614	THR	0	-0.053	-0.044	65.440	0.002	0.002	0.000	0.000	0.000	0.000
611	A	615	GLY	0	-0.039	0.026	68.500	0.001	0.001	0.000	0.000	0.000	0.000
612	A	616	ASP	-1	-0.886	-0.975	67.929	-0.029	-0.029	0.000	0.000	0.000	0.000
613	A	617	ALA	0	-0.011	0.007	68.298	0.000	0.000	0.000	0.000	0.000	0.000
614	A	618	PRO	0	-0.079	-0.031	63.555	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	619	GLU	-1	-0.872	-0.961	66.515	-0.033	-0.033	0.000	0.000	0.000	0.000
616	A	620	PRO	0	-0.072	-0.018	66.835	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	621	HIS	0	0.001	0.001	67.011	0.002	0.002	0.000	0.000	0.000	0.000
618	A	622	THR	0	-0.028	-0.043	67.381	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	623	GLU	-1	-0.886	-0.916	68.636	-0.034	-0.034	0.000	0.000	0.000	0.000
620	A	624	LEU	0	-0.011	-0.001	64.193	0.000	0.000	0.000	0.000	0.000	0.000
621	A	625	LEU	0	0.013	0.004	68.736	0.000	0.000	0.000	0.000	0.000	0.000
622	A	626	LEU	0	-0.040	-0.013	63.488	0.000	0.000	0.000	0.000	0.000	0.000
623	A	627	PRO	0	0.053	0.023	67.297	0.001	0.001	0.000	0.000	0.000	0.000
624	A	628	ALA	0	0.008	0.010	67.392	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	629	TYR	0	0.014	-0.001	63.760	0.001	0.001	0.000	0.000	0.000	0.000
626	A	630	GLY	0	0.012	0.028	63.426	0.000	0.000	0.000	0.000	0.000	0.000
627	A	631	VAL	0	0.028	0.004	58.756	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	632	ARG	1	0.820	0.889	61.216	0.031	0.031	0.000	0.000	0.000	0.000
629	A	633	TRP	0	0.020	0.013	54.030	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	634	LEU	0	0.022	0.010	58.885	0.001	0.001	0.000	0.000	0.000	0.000
631	A	635	GLN	0	0.039	0.027	55.785	0.000	0.000	0.000	0.000	0.000	0.000
632	A	636	ARG	1	0.899	0.972	54.386	0.066	0.066	0.000	0.000	0.000	0.000
633	A	637	ARG	1	0.909	0.945	58.561	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)