FMO DATABASE

FMODB ID: L77G9

Calculation Name: 4JKM-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKM

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	602
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14482514.233259
FMO2-HF: Nuclear repulsion	14240766.124226
FMO2-HF: Total energy	-241748.109033
FMO2-MP2: Total energy	-242456.2649

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-14.956	-10.912	7.861	-4.678	-7.227	0.005

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.037

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	0	ALA	0	0.046	0.048	3.870	-2.170	-1.169	-0.009	-0.526	-0.467	0.001
4	A	1	MET	0	-0.006	-0.004	4.550	0.510	0.596	-0.001	-0.003	-0.081	0.000
5	A	2	LEU	0	0.028	0.039	7.685	0.254	0.254	0.000	0.000	0.000	0.000
6	A	3	TYR	0	-0.030	-0.032	11.468	0.047	0.047	0.000	0.000	0.000	0.000
7	A	4	PRO	0	0.018	0.011	12.855	0.059	0.059	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.030	-0.007	15.751	0.037	0.037	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.026	-0.003	19.278	0.001	0.001	0.000	0.000	0.000	0.000
10	A	7	THR	0	-0.048	-0.043	21.350	0.004	0.004	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.881	-0.950	24.090	-0.208	-0.208	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.009	0.001	22.237	0.016	0.016	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.777	0.864	15.395	0.500	0.500	0.000	0.000	0.000	0.000
14	A	11	GLN	0	0.038	0.024	21.908	0.003	0.003	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.018	-0.024	18.788	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.039	-0.018	20.787	0.029	0.029	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.789	-0.885	20.552	-0.305	-0.305	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.008	0.001	19.594	0.029	0.029	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.030	-0.033	20.974	0.016	0.016	0.000	0.000	0.000	0.000
20	A	17	GLY	0	-0.025	-0.012	22.735	0.011	0.011	0.000	0.000	0.000	0.000
21	A	18	ILE	0	-0.060	-0.034	25.827	0.000	0.000	0.000	0.000	0.000	0.000
22	A	19	TRP	0	-0.037	-0.024	19.569	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	20	LYS	1	0.858	0.910	26.640	0.061	0.061	0.000	0.000	0.000	0.000
24	A	21	PHE	0	0.021	-0.004	23.888	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.874	0.935	26.764	0.018	0.018	0.000	0.000	0.000	0.000
26	A	23	LEU	0	0.030	0.022	26.611	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	24	ASN	0	0.007	0.004	25.456	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.918	-0.955	27.577	0.025	0.025	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.030	-0.017	28.921	0.007	0.007	0.000	0.000	0.000	0.000
30	A	27	ASN	0	-0.018	-0.028	26.200	0.000	0.000	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.006	0.004	24.474	0.010	0.010	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.021	-0.013	20.123	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	30	THR	0	-0.003	0.012	24.171	0.009	0.009	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.773	-0.874	20.279	0.096	0.096	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.867	-0.943	24.416	0.049	0.049	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.024	-0.009	26.475	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	34	SER	0	-0.016	-0.012	23.177	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.759	0.863	24.538	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	36	ALA	0	-0.018	-0.004	28.060	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	PRO	0	-0.019	-0.019	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.031	-0.006	25.480	0.006	0.006	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.922	-0.952	29.814	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.951	-0.971	32.439	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.047	-0.014	29.963	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	ILE	0	-0.014	-0.008	30.473	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.835	-0.913	30.288	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	44	MET	0	-0.023	0.002	25.723	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.004	-0.001	26.650	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.015	0.011	21.046	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	47	PRO	0	-0.007	0.000	19.426	0.003	0.003	0.000	0.000	0.000	0.000
51	A	48	SER	0	0.004	-0.032	21.152	0.010	0.010	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.034	-0.019	21.483	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.073	0.023	21.945	0.006	0.006	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.037	-0.032	24.488	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.793	-0.892	27.479	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.060	-0.022	26.751	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.008	-0.002	30.445	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.946	-0.953	33.076	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.054	-0.057	33.819	0.004	0.004	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.041	-0.024	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.866	-0.920	32.157	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.012	0.014	28.359	0.002	0.002	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.756	0.841	28.194	0.015	0.015	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.799	-0.867	28.039	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	62	HIS	0	0.020	0.013	25.059	0.009	0.009	0.000	0.000	0.000	0.000
66	A	63	VAL	0	-0.039	-0.002	24.959	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.054	0.015	23.152	0.009	0.009	0.000	0.000	0.000	0.000
68	A	65	TRP	0	-0.004	0.011	16.504	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.052	-0.007	21.780	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	TRP	0	-0.005	-0.012	22.128	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	68	TYR	0	0.054	0.024	20.979	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.757	-0.859	22.833	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.817	0.911	22.801	0.147	0.147	0.000	0.000	0.000	0.000
74	A	71	ASN	0	0.020	0.000	25.195	0.005	0.005	0.000	0.000	0.000	0.000
75	A	72	PHE	0	-0.024	-0.007	21.921	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	73	THR	0	0.031	0.013	26.409	0.010	0.010	0.000	0.000	0.000	0.000
77	A	74	ILE	0	0.013	0.017	22.704	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	75	PRO	0	-0.005	-0.007	26.687	0.013	0.013	0.000	0.000	0.000	0.000
79	A	76	LYS	1	0.994	0.973	28.443	0.076	0.076	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.022	-0.014	30.177	0.001	0.001	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.046	0.028	24.101	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.024	-0.007	24.964	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	80	ASN	0	-0.026	-0.001	25.953	0.012	0.012	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.847	-0.912	22.306	-0.202	-0.202	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.802	0.922	12.093	0.515	0.515	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.024	-0.020	19.182	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.001	0.005	12.818	0.028	0.028	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.016	0.001	14.636	0.005	0.005	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.797	0.870	9.830	1.044	1.044	0.000	0.000	0.000	0.000
90	A	87	PHE	0	0.013	-0.002	11.139	0.094	0.094	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.046	0.016	10.555	-0.146	-0.146	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.048	-0.037	10.985	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.004	0.001	12.172	0.065	0.065	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.050	0.004	13.208	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	92	HIS	0	0.007	-0.027	14.295	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.818	-0.908	12.587	0.164	0.164	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.014	0.002	12.946	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.815	0.913	13.428	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	96	VAL	0	-0.010	0.000	14.093	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	97	TYR	0	-0.026	-0.057	16.547	0.022	0.022	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.009	0.005	19.549	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.046	-0.055	21.334	0.012	0.012	0.000	0.000	0.000	0.000
103	A	100	GLY	0	0.007	0.018	23.682	0.004	0.004	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.873	-0.914	21.845	0.050	0.050	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.019	-0.009	16.160	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.030	-0.003	14.700	0.003	0.003	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.003	-0.012	9.757	0.022	0.022	0.000	0.000	0.000	0.000
108	A	105	GLU	-1	-0.810	-0.890	11.159	0.167	0.167	0.000	0.000	0.000	0.000
109	A	106	HIS	1	0.797	0.890	4.977	1.087	1.087	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.886	0.932	8.529	-0.259	-0.259	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.032	0.004	8.144	0.008	0.008	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.020	0.014	9.442	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.039	-0.025	10.759	0.018	0.018	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.010	-0.022	6.144	0.202	0.202	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.024	0.027	6.590	0.148	0.148	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.041	-0.025	5.792	-0.400	-0.400	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.769	-0.874	7.317	-0.768	-0.768	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.005	0.012	9.277	0.123	0.123	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.806	-0.887	12.073	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	117	ILE	0	0.010	-0.015	15.303	0.043	0.043	0.000	0.000	0.000	0.000
121	A	118	ASN	0	-0.039	-0.022	18.682	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ASP	-1	-0.899	-0.943	20.252	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.021	-0.012	18.772	0.015	0.015	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.027	0.001	22.139	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	VAL	0	-0.006	-0.002	24.247	0.011	0.011	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.047	-0.032	28.034	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	124	GLY	0	-0.028	-0.021	30.016	0.007	0.007	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.839	-0.906	29.343	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	126	ASN	0	-0.011	0.016	24.840	0.011	0.011	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.841	0.912	25.353	0.024	0.024	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.024	-0.007	18.191	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.008	-0.029	21.279	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	130	VAL	0	-0.020	-0.024	16.685	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	131	ALA	0	0.051	0.048	19.102	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.030	-0.026	16.860	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.014	-0.014	16.908	0.003	0.003	0.000	0.000	0.000	0.000
137	A	134	ASN	0	-0.010	-0.022	17.535	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	ILE	0	0.014	0.017	19.913	0.000	0.000	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.025	0.000	17.011	0.003	0.003	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.802	-0.892	17.693	0.244	0.244	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.768	-0.867	18.700	0.188	0.188	0.000	0.000	0.000	0.000
142	A	139	THR	0	-0.083	-0.054	14.808	0.049	0.049	0.000	0.000	0.000	0.000
143	A	140	THR	0	-0.023	-0.015	13.647	0.070	0.070	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.044	0.001	10.750	0.019	0.019	0.000	0.000	0.000	0.000
145	A	142	PRO	0	-0.005	-0.007	12.973	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.018	0.022	16.301	0.014	0.014	0.000	0.000	0.000	0.000
147	A	144	GLY	0	-0.005	-0.011	18.694	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.008	0.005	21.520	0.022	0.022	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.040	0.017	22.943	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.848	0.912	25.912	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.844	-0.915	28.830	0.098	0.098	0.000	0.000	0.000	0.000
152	A	149	VAL	0	-0.051	-0.029	30.377	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.862	-0.918	33.517	0.080	0.080	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.016	-0.019	35.928	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.905	-0.950	37.998	0.039	0.039	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.021	-0.005	38.703	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	154	LYS	1	0.936	0.969	34.413	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.810	0.892	30.454	-0.098	-0.098	0.000	0.000	0.000	0.000
159	A	156	VAL	0	0.001	0.002	31.436	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.021	-0.002	25.137	0.003	0.003	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.867	0.952	28.766	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	159	ASN	0	-0.046	-0.052	22.650	0.003	0.003	0.000	0.000	0.000	0.000
163	A	160	SER	0	0.006	0.008	25.623	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	161	VAL	0	0.028	0.017	22.838	0.013	0.013	0.000	0.000	0.000	0.000
165	A	162	ASN	0	-0.077	-0.026	22.670	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	163	PHE	0	0.024	-0.002	20.063	0.005	0.005	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.791	-0.876	23.914	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	165	PHE	0	-0.023	-0.029	18.947	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	166	PHE	0	-0.017	-0.003	24.346	0.011	0.011	0.000	0.000	0.000	0.000
170	A	167	ASN	0	0.026	0.019	20.718	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.138	-0.071	22.013	0.001	0.001	0.000	0.000	0.000	0.000
172	A	169	ALA	0	0.016	0.012	19.544	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.058	0.028	18.944	0.008	0.008	0.000	0.000	0.000	0.000
174	A	171	ILE	0	0.009	0.013	16.541	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.025	0.028	16.718	0.023	0.023	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.812	0.880	12.230	0.520	0.520	0.000	0.000	0.000	0.000
177	A	174	PRO	0	0.015	0.005	16.592	0.014	0.014	0.000	0.000	0.000	0.000
178	A	175	VAL	0	0.000	0.018	15.528	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.885	0.950	15.835	0.449	0.449	0.000	0.000	0.000	0.000
180	A	177	ILE	0	0.031	0.022	15.993	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	178	TYR	0	-0.073	-0.056	12.021	0.020	0.020	0.000	0.000	0.000	0.000
182	A	179	THR	0	0.000	-0.003	18.153	0.012	0.012	0.000	0.000	0.000	0.000
183	A	180	THR	0	-0.012	0.007	16.664	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.121	0.065	19.900	0.021	0.021	0.000	0.000	0.000	0.000
185	A	182	LYS	1	0.758	0.839	20.129	0.152	0.152	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.029	0.004	20.475	0.006	0.006	0.000	0.000	0.000	0.000
187	A	184	TYR	0	-0.041	-0.038	13.293	0.051	0.051	0.000	0.000	0.000	0.000
188	A	185	ILE	0	0.016	0.002	15.873	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.862	-0.905	10.808	-0.793	-0.793	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.798	-0.908	10.098	-1.771	-1.771	0.000	0.000	0.000	0.000
191	A	188	ILE	0	0.020	0.022	12.134	0.193	0.193	0.000	0.000	0.000	0.000
192	A	189	THR	0	-0.008	0.006	11.610	-0.140	-0.140	0.000	0.000	0.000	0.000
193	A	190	ILE	0	0.021	0.014	13.987	0.102	0.102	0.000	0.000	0.000	0.000
194	A	191	VAL	0	-0.012	0.000	16.526	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.014	0.000	18.768	0.017	0.017	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.845	-0.915	22.247	-0.122	-0.122	0.000	0.000	0.000	0.000
197	A	194	PHE	0	-0.014	-0.002	25.472	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.795	0.877	28.880	0.123	0.123	0.000	0.000	0.000	0.000
199	A	196	GLU	-1	-0.939	-0.964	32.778	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	197	ASN	0	-0.002	-0.004	34.487	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	198	ASN	0	-0.002	0.005	33.240	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.052	0.025	29.018	0.002	0.002	0.000	0.000	0.000	0.000
203	A	200	TYR	0	-0.064	-0.040	26.763	0.006	0.006	0.000	0.000	0.000	0.000
204	A	201	VAL	0	0.038	0.010	21.974	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	202	ASN	0	-0.025	-0.005	20.370	0.028	0.028	0.000	0.000	0.000	0.000
206	A	203	TYR	0	-0.019	-0.011	18.468	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.849	-0.918	14.235	-0.452	-0.452	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.028	-0.012	15.872	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	206	GLN	0	-0.066	-0.028	9.527	0.024	0.024	0.000	0.000	0.000	0.000
210	A	207	ALA	0	0.021	-0.003	14.370	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	208	VAL	0	-0.005	0.023	14.584	0.040	0.040	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.072	0.021	17.327	0.016	0.016	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.814	0.886	20.987	0.170	0.170	0.000	0.000	0.000	0.000
214	A	211	CYS	0	-0.015	0.010	23.603	0.008	0.008	0.000	0.000	0.000	0.000
215	A	212	ASN	0	-0.040	-0.012	24.075	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.003	-0.008	20.016	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.872	0.939	24.269	0.217	0.217	0.000	0.000	0.000	0.000
218	A	215	VAL	0	-0.013	-0.009	21.988	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	216	THR	0	-0.006	-0.016	24.796	0.025	0.025	0.000	0.000	0.000	0.000
220	A	217	ILE	0	-0.020	-0.007	24.886	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	218	ILE	0	-0.001	0.006	26.894	0.021	0.021	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.817	-0.903	27.778	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	220	GLU	-1	-0.752	-0.853	28.846	-0.210	-0.210	0.000	0.000	0.000	0.000
224	A	221	GLU	-1	-0.917	-0.939	30.916	-0.150	-0.150	0.000	0.000	0.000	0.000
225	A	222	ASN	0	-0.084	-0.045	31.291	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.062	-0.036	32.803	0.009	0.009	0.000	0.000	0.000	0.000
227	A	224	ILE	0	0.007	0.005	31.056	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	225	VAL	0	-0.047	-0.031	30.056	0.012	0.012	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.040	-0.019	28.889	0.008	0.008	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.873	-0.926	28.762	-0.193	-0.193	0.000	0.000	0.000	0.000
231	A	228	GLY	0	-0.025	-0.011	27.441	0.011	0.011	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.910	-0.952	26.475	-0.178	-0.178	0.000	0.000	0.000	0.000
233	A	230	GLY	0	-0.004	0.008	24.157	0.011	0.011	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.777	0.861	16.410	0.334	0.334	0.000	0.000	0.000	0.000
235	A	232	GLU	-1	-0.843	-0.912	18.417	-0.310	-0.310	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.025	0.021	20.676	0.029	0.029	0.000	0.000	0.000	0.000
237	A	234	LYS	1	0.846	0.916	22.549	0.156	0.156	0.000	0.000	0.000	0.000
238	A	235	LEU	0	0.042	0.042	25.030	0.019	0.019	0.000	0.000	0.000	0.000
239	A	236	THR	0	-0.018	-0.029	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	237	ILE	0	0.009	0.017	26.739	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	238	ASN	0	0.009	-0.009	30.957	0.008	0.008	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.048	-0.024	34.639	0.001	0.001	0.000	0.000	0.000	0.000
243	A	240	VAL	0	-0.028	0.001	29.157	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	241	HIS	0	0.039	0.025	30.978	0.011	0.011	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.022	-0.017	28.427	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	243	TRP	0	-0.058	-0.010	23.552	0.007	0.007	0.000	0.000	0.000	0.000
247	A	244	GLU	-1	-0.774	-0.873	27.021	-0.119	-0.119	0.000	0.000	0.000	0.000
248	A	245	PRO	0	0.005	-0.002	27.125	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	246	MET	0	-0.104	-0.038	28.528	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.057	-0.024	29.846	0.010	0.010	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.026	0.026	26.386	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	249	TYR	0	-0.027	-0.035	27.352	0.003	0.003	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.067	-0.046	22.529	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	251	TYR	0	0.036	0.026	25.048	0.009	0.009	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.879	0.920	23.325	0.259	0.259	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.003	0.008	19.381	0.024	0.024	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.810	0.921	21.592	0.205	0.205	0.000	0.000	0.000	0.000
258	A	255	VAL	0	-0.005	-0.010	19.339	0.010	0.010	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.809	-0.909	22.283	-0.237	-0.237	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.036	-0.010	19.996	0.003	0.003	0.000	0.000	0.000	0.000
261	A	258	LEU	0	0.017	-0.004	24.116	0.009	0.009	0.000	0.000	0.000	0.000
262	A	259	ASP	-1	-0.833	-0.902	27.601	-0.174	-0.174	0.000	0.000	0.000	0.000
263	A	260	ASP	-1	-0.974	-0.995	29.487	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.950	-0.974	31.943	-0.128	-0.128	0.000	0.000	0.000	0.000
265	A	262	GLU	-1	-1.003	-0.995	30.412	-0.149	-0.149	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.022	-0.023	26.811	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	264	ILE	0	-0.006	0.018	23.970	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	265	ASP	-1	-0.679	-0.838	19.537	-0.416	-0.416	0.000	0.000	0.000	0.000
269	A	266	THR	0	-0.022	-0.007	22.408	0.011	0.011	0.000	0.000	0.000	0.000
270	A	267	TYR	0	-0.035	-0.029	15.394	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	268	PHE	0	0.036	0.005	20.069	0.032	0.032	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.756	-0.844	15.077	-0.729	-0.729	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.899	-0.924	18.866	-0.311	-0.311	0.000	0.000	0.000	0.000
274	A	271	PHE	0	0.001	-0.011	19.012	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	272	GLY	0	0.048	0.016	20.884	0.031	0.031	0.000	0.000	0.000	0.000
276	A	273	VAL	0	-0.023	-0.018	22.515	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	274	ARG	1	0.822	0.913	18.214	0.306	0.306	0.000	0.000	0.000	0.000
278	A	275	THR	0	-0.006	0.002	22.885	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	276	VAL	0	0.000	-0.011	21.142	0.004	0.004	0.000	0.000	0.000	0.000
280	A	277	GLU	-1	-0.822	-0.882	23.101	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	278	VAL	0	-0.003	-0.002	24.210	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	279	LYS	1	0.812	0.899	26.387	0.052	0.052	0.000	0.000	0.000	0.000
283	A	280	ASP	-1	-0.843	-0.918	29.703	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	281	GLY	0	0.035	0.020	31.619	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.844	0.920	31.078	0.021	0.021	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.083	0.030	22.105	0.005	0.005	0.000	0.000	0.000	0.000
287	A	284	LEU	0	-0.049	-0.020	27.051	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	285	ILE	0	0.043	0.018	24.934	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	286	ASN	0	-0.001	-0.030	26.832	0.003	0.003	0.000	0.000	0.000	0.000
290	A	287	ASN	0	-0.056	-0.030	28.739	0.010	0.010	0.000	0.000	0.000	0.000
291	A	288	LYS	1	0.809	0.912	30.599	0.119	0.119	0.000	0.000	0.000	0.000
292	A	289	PRO	0	-0.016	-0.015	30.757	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	290	PHE	0	0.025	0.001	26.680	0.000	0.000	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.055	-0.048	30.589	0.011	0.011	0.000	0.000	0.000	0.000
295	A	292	PHE	0	-0.007	0.017	23.392	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	293	LYS	1	0.860	0.928	28.954	0.094	0.094	0.000	0.000	0.000	0.000
297	A	294	GLY	0	0.048	0.018	28.710	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	295	PHE	0	-0.023	-0.002	27.009	0.010	0.010	0.000	0.000	0.000	0.000
299	A	296	GLY	0	0.072	0.053	24.158	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	297	LYS	1	0.825	0.886	23.427	0.171	0.171	0.000	0.000	0.000	0.000
301	A	298	HIS	0	0.053	0.050	22.167	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	299	GLU	-1	-0.756	-0.838	17.281	-0.345	-0.345	0.000	0.000	0.000	0.000
303	A	300	ASP	-1	-0.750	-0.856	21.636	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	301	SER	0	-0.007	0.002	24.985	0.001	0.001	0.000	0.000	0.000	0.000
305	A	302	TYR	0	0.009	-0.031	27.846	0.004	0.004	0.000	0.000	0.000	0.000
306	A	303	VAL	0	-0.010	0.016	29.590	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	304	ASN	0	0.052	0.024	24.757	0.005	0.005	0.000	0.000	0.000	0.000
308	A	305	GLY	0	0.030	0.023	24.216	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	306	ARG	1	0.793	0.860	19.079	0.121	0.121	0.000	0.000	0.000	0.000
310	A	307	GLY	0	-0.018	-0.002	19.883	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	308	ILE	0	-0.022	-0.012	18.611	0.012	0.012	0.000	0.000	0.000	0.000
312	A	309	ASN	0	0.014	-0.007	21.150	0.015	0.015	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.884	-0.951	22.440	-0.281	-0.281	0.000	0.000	0.000	0.000
314	A	311	ALA	0	-0.002	0.006	24.890	0.005	0.005	0.000	0.000	0.000	0.000
315	A	312	ILE	0	-0.026	-0.015	26.275	0.010	0.010	0.000	0.000	0.000	0.000
316	A	313	ASN	0	0.033	0.020	21.469	0.016	0.016	0.000	0.000	0.000	0.000
317	A	314	ILE	0	0.047	0.031	25.400	0.007	0.007	0.000	0.000	0.000	0.000
318	A	315	LYS	1	0.869	0.944	28.327	0.111	0.111	0.000	0.000	0.000	0.000
319	A	316	ASP	-1	-0.711	-0.829	26.996	-0.130	-0.130	0.000	0.000	0.000	0.000
320	A	317	PHE	0	0.056	0.018	22.267	0.012	0.012	0.000	0.000	0.000	0.000
321	A	318	ASN	0	-0.009	-0.007	28.478	0.013	0.013	0.000	0.000	0.000	0.000
322	A	319	LEU	0	-0.047	-0.017	31.846	0.010	0.010	0.000	0.000	0.000	0.000
323	A	320	MET	0	-0.035	-0.016	26.098	0.005	0.005	0.000	0.000	0.000	0.000
324	A	321	LYS	1	0.876	0.914	30.911	0.156	0.156	0.000	0.000	0.000	0.000
325	A	322	TRP	0	-0.059	-0.025	33.269	0.007	0.007	0.000	0.000	0.000	0.000
326	A	323	ILE	0	-0.070	-0.036	33.385	0.007	0.007	0.000	0.000	0.000	0.000
327	A	324	GLY	0	0.057	0.030	35.254	0.005	0.005	0.000	0.000	0.000	0.000
328	A	325	ALA	0	-0.042	-0.008	30.250	0.003	0.003	0.000	0.000	0.000	0.000
329	A	326	ASN	0	0.007	-0.033	28.983	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	327	SER	0	-0.026	-0.008	25.017	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	328	PHE	0	-0.045	-0.043	20.092	0.010	0.010	0.000	0.000	0.000	0.000
332	A	329	ARG	1	0.838	0.907	19.616	0.039	0.039	0.000	0.000	0.000	0.000
333	A	330	THR	0	0.008	0.010	16.028	0.001	0.001	0.000	0.000	0.000	0.000
334	A	331	SER	0	-0.083	-0.076	17.660	0.007	0.007	0.000	0.000	0.000	0.000
335	A	332	HIS	1	0.768	0.884	17.891	0.036	0.036	0.000	0.000	0.000	0.000
336	A	333	TYR	0	0.024	-0.004	14.351	0.023	0.023	0.000	0.000	0.000	0.000
337	A	334	PRO	0	0.042	0.051	10.549	0.007	0.007	0.000	0.000	0.000	0.000
338	A	335	TYR	0	0.022	0.014	13.605	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	336	SER	0	-0.005	-0.024	14.030	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	337	GLU	-1	-0.773	-0.907	10.922	-0.899	-0.899	0.000	0.000	0.000	0.000
341	A	338	GLU	-1	-0.779	-0.845	14.401	-0.466	-0.466	0.000	0.000	0.000	0.000
342	A	339	ILE	0	-0.048	-0.020	18.109	0.033	0.033	0.000	0.000	0.000	0.000
343	A	340	MET	0	-0.002	0.001	14.335	0.062	0.062	0.000	0.000	0.000	0.000
344	A	341	ARG	1	0.821	0.883	15.784	0.570	0.570	0.000	0.000	0.000	0.000
345	A	342	LEU	0	-0.034	-0.013	19.073	0.037	0.037	0.000	0.000	0.000	0.000
346	A	343	ALA	0	0.013	-0.005	20.283	0.030	0.030	0.000	0.000	0.000	0.000
347	A	344	ASP	-1	-0.722	-0.837	18.638	-0.410	-0.410	0.000	0.000	0.000	0.000
348	A	345	ARG	1	0.794	0.862	21.925	0.238	0.238	0.000	0.000	0.000	0.000
349	A	346	GLU	-1	-0.845	-0.906	25.152	-0.151	-0.151	0.000	0.000	0.000	0.000
350	A	347	GLY	0	-0.009	0.018	25.693	0.017	0.017	0.000	0.000	0.000	0.000
351	A	348	ILE	0	-0.036	-0.016	23.860	0.019	0.019	0.000	0.000	0.000	0.000
352	A	349	VAL	0	-0.021	-0.013	22.942	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	350	VAL	0	-0.002	-0.013	17.792	0.014	0.014	0.000	0.000	0.000	0.000
354	A	351	ILE	0	-0.026	-0.005	18.516	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	352	ASP	-1	-0.803	-0.933	13.131	-0.502	-0.502	0.000	0.000	0.000	0.000
356	A	353	GLU	-1	-0.743	-0.828	14.559	0.009	0.009	0.000	0.000	0.000	0.000
357	A	354	THR	0	0.002	-0.003	10.738	-0.046	-0.046	0.000	0.000	0.000	0.000
358	A	355	PRO	0	-0.010	-0.020	11.041	0.009	0.009	0.000	0.000	0.000	0.000
359	A	356	ALA	0	-0.026	0.005	13.813	0.030	0.030	0.000	0.000	0.000	0.000
360	A	357	VAL	0	-0.008	-0.003	15.335	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	358	GLY	0	0.081	0.037	18.856	0.010	0.010	0.000	0.000	0.000	0.000
362	A	359	LEU	0	-0.010	0.009	16.099	0.009	0.009	0.000	0.000	0.000	0.000
363	A	360	HIS	0	0.019	-0.025	20.361	0.014	0.014	0.000	0.000	0.000	0.000
364	A	361	LEU	0	-0.012	0.015	22.487	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	362	ASN	0	-0.063	-0.029	25.856	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	363	PHE	0	-0.006	0.008	26.636	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	364	MET	0	-0.004	-0.004	26.951	0.002	0.002	0.000	0.000	0.000	0.000
368	A	365	ALA	0	0.013	-0.004	29.869	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	366	THR	0	0.018	0.008	31.756	0.004	0.004	0.000	0.000	0.000	0.000
370	A	367	GLY	0	0.039	0.017	35.498	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	368	PHE	0	-0.056	-0.024	38.830	0.003	0.003	0.000	0.000	0.000	0.000
372	A	369	GLY	0	0.009	-0.004	41.309	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	370	GLY	0	-0.022	-0.002	37.776	0.000	0.000	0.000	0.000	0.000	0.000
374	A	371	ASP	-1	-0.872	-0.945	32.725	0.077	0.077	0.000	0.000	0.000	0.000
375	A	372	ALA	0	0.022	0.022	34.831	0.004	0.004	0.000	0.000	0.000	0.000
376	A	373	PRO	0	-0.041	-0.018	34.200	0.001	0.001	0.000	0.000	0.000	0.000
377	A	374	LYS	1	0.854	0.932	32.357	-0.090	-0.090	0.000	0.000	0.000	0.000
378	A	375	ARG	1	0.764	0.852	25.152	-0.166	-0.166	0.000	0.000	0.000	0.000
379	A	376	ASP	-1	-0.811	-0.888	27.046	0.184	0.184	0.000	0.000	0.000	0.000
380	A	377	THR	0	0.027	-0.032	22.105	0.016	0.016	0.000	0.000	0.000	0.000
381	A	378	TRP	0	-0.028	-0.017	18.773	0.036	0.036	0.000	0.000	0.000	0.000
382	A	379	LYS	1	0.762	0.875	22.159	-0.172	-0.172	0.000	0.000	0.000	0.000
383	A	380	GLU	-1	-0.838	-0.906	23.045	0.180	0.180	0.000	0.000	0.000	0.000
384	A	381	ILE	0	-0.048	-0.002	17.890	0.006	0.006	0.000	0.000	0.000	0.000
385	A	382	GLY	0	0.017	0.005	16.856	0.031	0.031	0.000	0.000	0.000	0.000
386	A	383	THR	0	0.013	-0.010	13.763	0.048	0.048	0.000	0.000	0.000	0.000
387	A	384	LYS	1	0.829	0.920	11.218	-1.117	-1.117	0.000	0.000	0.000	0.000
388	A	385	GLU	-1	-0.809	-0.913	9.197	1.338	1.338	0.000	0.000	0.000	0.000
389	A	386	ALA	0	-0.035	-0.018	7.692	0.315	0.315	0.000	0.000	0.000	0.000
390	A	387	HIS	0	0.001	-0.003	8.037	0.015	0.015	0.000	0.000	0.000	0.000
391	A	388	GLU	-1	-0.788	-0.894	6.748	2.226	2.226	0.000	0.000	0.000	0.000
392	A	389	ARG	1	0.842	0.941	3.322	-0.279	0.496	0.024	-0.255	-0.543	0.001
393	A	390	ILE	0	0.026	0.013	4.000	-0.790	-0.434	0.001	-0.085	-0.272	0.000
394	A	391	LEU	0	0.012	0.005	6.354	-0.514	-0.514	0.000	0.000	0.000	0.000
395	A	392	ARG	1	0.870	0.922	2.389	-10.592	-8.613	2.641	-1.790	-2.831	0.011
396	A	393	GLU	-1	-0.850	-0.894	2.088	-5.996	-6.273	5.179	-2.016	-2.886	-0.008
397	A	394	LEU	0	-0.017	0.003	3.516	-0.106	-0.080	0.025	0.024	-0.074	0.000
398	A	395	VAL	0	-0.009	-0.001	6.565	-0.107	-0.107	0.000	0.000	0.000	0.000
399	A	396	SER	0	-0.057	-0.035	3.965	0.780	0.878	0.001	-0.027	-0.073	0.000
400	A	397	ARG	1	0.738	0.836	5.883	1.350	1.350	0.000	0.000	0.000	0.000
401	A	398	ASP	-1	-0.788	-0.871	8.286	-0.685	-0.685	0.000	0.000	0.000	0.000
402	A	399	LYS	1	0.777	0.877	8.353	1.744	1.744	0.000	0.000	0.000	0.000
403	A	400	ASN	0	-0.020	-0.038	11.644	0.151	0.151	0.000	0.000	0.000	0.000
404	A	401	HIS	1	0.758	0.877	13.452	0.719	0.719	0.000	0.000	0.000	0.000
405	A	402	PRO	0	-0.007	0.008	16.568	0.023	0.023	0.000	0.000	0.000	0.000
406	A	403	CYS	0	-0.029	-0.007	18.693	0.024	0.024	0.000	0.000	0.000	0.000
407	A	404	VAL	0	0.018	0.019	14.241	0.043	0.043	0.000	0.000	0.000	0.000
408	A	405	VAL	0	-0.012	-0.005	17.545	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	406	MET	0	-0.034	-0.019	18.129	0.036	0.036	0.000	0.000	0.000	0.000
410	A	407	TRP	0	-0.003	0.002	11.273	-0.022	-0.022	0.000	0.000	0.000	0.000
411	A	408	SER	0	-0.038	-0.052	15.124	0.060	0.060	0.000	0.000	0.000	0.000
412	A	409	VAL	0	0.058	0.015	13.315	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	410	ALA	0	0.008	0.003	14.453	0.052	0.052	0.000	0.000	0.000	0.000
414	A	411	ASN	0	0.018	0.023	17.193	-0.038	-0.038	0.000	0.000	0.000	0.000
415	A	412	GLU	-1	-0.931	-0.974	20.558	0.038	0.038	0.000	0.000	0.000	0.000
416	A	413	PRO	0	0.045	0.028	20.311	0.005	0.005	0.000	0.000	0.000	0.000
417	A	414	ASP	-1	-0.753	-0.825	22.392	0.131	0.131	0.000	0.000	0.000	0.000
418	A	415	SER	0	-0.018	-0.027	24.070	0.006	0.006	0.000	0.000	0.000	0.000
419	A	416	ASP	-1	-0.748	-0.824	25.225	0.101	0.101	0.000	0.000	0.000	0.000
420	A	417	SER	0	0.006	0.001	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	418	GLU	-1	-0.872	-0.942	26.915	0.147	0.147	0.000	0.000	0.000	0.000
422	A	419	GLY	0	0.010	-0.001	24.046	0.006	0.006	0.000	0.000	0.000	0.000
423	A	420	ALA	0	0.012	0.013	22.012	0.032	0.032	0.000	0.000	0.000	0.000
424	A	421	LYS	1	0.855	0.918	21.268	-0.174	-0.174	0.000	0.000	0.000	0.000
425	A	422	GLU	-1	-0.871	-0.949	20.783	0.256	0.256	0.000	0.000	0.000	0.000
426	A	423	TYR	0	-0.021	-0.009	14.302	0.074	0.074	0.000	0.000	0.000	0.000
427	A	424	PHE	0	0.015	-0.011	16.334	0.068	0.068	0.000	0.000	0.000	0.000
428	A	425	GLU	-1	-0.828	-0.886	16.622	0.247	0.247	0.000	0.000	0.000	0.000
429	A	426	PRO	0	-0.019	-0.012	14.485	0.001	0.001	0.000	0.000	0.000	0.000
430	A	427	LEU	0	0.027	0.017	11.044	0.110	0.110	0.000	0.000	0.000	0.000
431	A	428	ILE	0	0.015	0.018	12.780	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	429	LYS	1	0.797	0.881	12.645	-0.611	-0.611	0.000	0.000	0.000	0.000
433	A	430	LEU	0	-0.018	-0.005	7.303	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	431	THR	0	0.010	-0.022	10.201	-0.070	-0.070	0.000	0.000	0.000	0.000
435	A	432	LYS	1	0.783	0.890	11.573	-0.157	-0.157	0.000	0.000	0.000	0.000
436	A	433	GLU	-1	-0.838	-0.893	10.343	0.505	0.505	0.000	0.000	0.000	0.000
437	A	434	LEU	0	-0.010	-0.007	6.309	-0.044	-0.044	0.000	0.000	0.000	0.000
438	A	435	ASP	-1	-0.658	-0.790	9.366	-0.603	-0.603	0.000	0.000	0.000	0.000
439	A	436	PRO	0	0.011	0.014	10.716	0.114	0.114	0.000	0.000	0.000	0.000
440	A	437	GLN	0	-0.022	-0.023	13.833	0.096	0.096	0.000	0.000	0.000	0.000
441	A	438	LYS	1	0.727	0.853	13.306	0.188	0.188	0.000	0.000	0.000	0.000
442	A	439	ARG	1	0.785	0.867	14.029	0.444	0.444	0.000	0.000	0.000	0.000
443	A	440	PRO	0	-0.015	-0.004	17.536	0.040	0.040	0.000	0.000	0.000	0.000
444	A	441	VAL	0	-0.006	-0.003	15.370	-0.025	-0.025	0.000	0.000	0.000	0.000
445	A	442	THR	0	-0.004	-0.024	17.769	0.018	0.018	0.000	0.000	0.000	0.000
446	A	443	VAL	0	-0.007	-0.006	17.896	0.024	0.024	0.000	0.000	0.000	0.000
447	A	444	VAL	0	0.002	0.024	20.084	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	445	THR	0	0.003	-0.007	22.448	0.015	0.015	0.000	0.000	0.000	0.000
449	A	446	TYR	0	0.007	-0.022	25.495	-0.017	-0.017	0.000	0.000	0.000	0.000
450	A	447	LEU	0	0.033	-0.013	28.236	0.004	0.004	0.000	0.000	0.000	0.000
451	A	448	MET	0	0.011	0.028	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	449	SER	0	-0.025	-0.007	27.368	0.006	0.006	0.000	0.000	0.000	0.000
453	A	450	THR	0	0.016	-0.016	30.346	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	451	PRO	0	0.005	0.004	32.628	0.009	0.009	0.000	0.000	0.000	0.000
455	A	452	ASP	-1	-0.853	-0.900	33.995	0.062	0.062	0.000	0.000	0.000	0.000
456	A	453	ARG	1	0.780	0.869	32.163	-0.077	-0.077	0.000	0.000	0.000	0.000
457	A	454	CYS	0	-0.092	-0.017	27.410	0.013	0.013	0.000	0.000	0.000	0.000
458	A	455	LYS	1	0.827	0.890	25.676	-0.132	-0.132	0.000	0.000	0.000	0.000
459	A	456	VAL	0	0.004	-0.018	21.988	0.010	0.010	0.000	0.000	0.000	0.000
460	A	457	GLY	0	0.030	-0.002	24.490	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	458	ASP	-1	-0.859	-0.923	27.020	0.089	0.089	0.000	0.000	0.000	0.000
462	A	459	ILE	0	-0.078	-0.032	20.664	0.001	0.001	0.000	0.000	0.000	0.000
463	A	460	VAL	0	-0.031	0.003	20.810	0.013	0.013	0.000	0.000	0.000	0.000
464	A	461	ASP	-1	-0.792	-0.887	20.127	0.018	0.018	0.000	0.000	0.000	0.000
465	A	462	VAL	0	0.022	-0.014	23.062	-0.016	-0.016	0.000	0.000	0.000	0.000
466	A	463	LEU	0	0.020	0.036	24.086	0.010	0.010	0.000	0.000	0.000	0.000
467	A	464	CYS	0	-0.043	-0.002	23.220	-0.018	-0.018	0.000	0.000	0.000	0.000
468	A	465	LEU	0	-0.015	-0.003	25.331	0.014	0.014	0.000	0.000	0.000	0.000
469	A	466	ASN	0	0.018	0.014	24.837	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	467	ARG	1	0.756	0.844	28.495	-0.026	-0.026	0.000	0.000	0.000	0.000
471	A	468	TYR	0	0.000	-0.033	28.993	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	469	TYR	0	0.001	-0.016	35.100	0.002	0.002	0.000	0.000	0.000	0.000
473	A	470	GLY	0	0.077	0.035	38.408	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	471	TRP	0	-0.082	-0.033	35.719	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	472	TYR	0	0.003	-0.007	31.674	0.000	0.000	0.000	0.000	0.000	0.000
476	A	473	VAL	0	0.023	0.022	37.018	0.004	0.004	0.000	0.000	0.000	0.000
477	A	474	ALA	0	0.045	0.019	39.501	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	475	GLY	0	-0.015	0.014	42.136	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	476	GLY	0	-0.010	-0.022	42.991	0.002	0.002	0.000	0.000	0.000	0.000
480	A	477	ASP	-1	-0.900	-0.943	45.599	0.004	0.004	0.000	0.000	0.000	0.000
481	A	478	LEU	0	0.049	0.004	42.950	0.001	0.001	0.000	0.000	0.000	0.000
482	A	479	GLU	-1	-0.862	-0.916	45.174	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	480	GLU	-1	-0.779	-0.865	44.910	0.016	0.016	0.000	0.000	0.000	0.000
484	A	481	ALA	0	-0.041	-0.021	41.395	0.002	0.002	0.000	0.000	0.000	0.000
485	A	482	LYS	1	0.767	0.881	41.412	0.008	0.008	0.000	0.000	0.000	0.000
486	A	483	ARG	1	0.724	0.815	42.729	-0.016	-0.016	0.000	0.000	0.000	0.000
487	A	484	MET	0	-0.001	-0.006	40.019	0.002	0.002	0.000	0.000	0.000	0.000
488	A	485	LEU	0	0.004	0.013	36.011	0.003	0.003	0.000	0.000	0.000	0.000
489	A	486	GLU	-1	-0.817	-0.895	38.842	0.000	0.000	0.000	0.000	0.000	0.000
490	A	487	ASP	-1	-0.874	-0.920	40.861	0.021	0.021	0.000	0.000	0.000	0.000
491	A	488	GLU	-1	-0.739	-0.816	33.119	0.033	0.033	0.000	0.000	0.000	0.000
492	A	489	LEU	0	0.007	-0.015	34.149	0.002	0.002	0.000	0.000	0.000	0.000
493	A	490	LYS	1	0.916	0.964	36.856	-0.014	-0.014	0.000	0.000	0.000	0.000
494	A	491	GLY	0	0.027	0.018	37.633	0.001	0.001	0.000	0.000	0.000	0.000
495	A	492	TRP	0	-0.007	-0.032	29.739	0.006	0.006	0.000	0.000	0.000	0.000
496	A	493	GLU	-1	-0.804	-0.889	34.160	0.001	0.001	0.000	0.000	0.000	0.000
497	A	494	GLU	-1	-0.975	-0.978	36.433	0.027	0.027	0.000	0.000	0.000	0.000
498	A	495	ARG	1	0.733	0.851	30.202	-0.080	-0.080	0.000	0.000	0.000	0.000
499	A	496	CYS	0	-0.030	-0.010	29.396	0.007	0.007	0.000	0.000	0.000	0.000
500	A	497	PRO	0	0.028	0.021	32.458	-0.007	-0.007	0.000	0.000	0.000	0.000
501	A	498	LYS	1	0.804	0.887	31.746	-0.012	-0.012	0.000	0.000	0.000	0.000
502	A	499	THR	0	0.026	0.033	26.811	-0.008	-0.008	0.000	0.000	0.000	0.000
503	A	500	PRO	0	-0.032	-0.005	27.217	0.000	0.000	0.000	0.000	0.000	0.000
504	A	501	ILE	0	0.018	0.002	28.426	0.008	0.008	0.000	0.000	0.000	0.000
505	A	502	MET	0	-0.016	0.003	25.340	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	503	PHE	0	0.010	0.000	28.343	0.010	0.010	0.000	0.000	0.000	0.000
507	A	504	THR	0	0.023	-0.003	23.351	-0.009	-0.009	0.000	0.000	0.000	0.000
508	A	505	GLU	-1	-0.822	-0.903	25.150	-0.025	-0.025	0.000	0.000	0.000	0.000
509	A	506	TYR	0	0.030	-0.005	28.448	0.007	0.007	0.000	0.000	0.000	0.000
510	A	507	GLY	0	0.041	0.020	32.259	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	508	ALA	0	0.023	0.012	34.624	0.006	0.006	0.000	0.000	0.000	0.000
512	A	509	ASP	-1	-0.846	-0.901	34.581	-0.020	-0.020	0.000	0.000	0.000	0.000
513	A	510	THR	0	-0.009	-0.016	36.967	0.004	0.004	0.000	0.000	0.000	0.000
514	A	511	VAL	0	-0.019	0.001	38.803	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	512	ALA	0	0.025	0.010	40.164	0.001	0.001	0.000	0.000	0.000	0.000
516	A	513	GLY	0	-0.009	-0.003	41.934	0.000	0.000	0.000	0.000	0.000	0.000
517	A	514	LEU	0	-0.044	-0.012	43.784	0.002	0.002	0.000	0.000	0.000	0.000
518	A	515	HIS	1	0.752	0.830	46.025	0.028	0.028	0.000	0.000	0.000	0.000
519	A	516	ASP	-1	-0.831	-0.924	48.760	-0.011	-0.011	0.000	0.000	0.000	0.000
520	A	517	THR	0	-0.071	-0.022	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	518	VAL	0	-0.042	-0.025	53.195	0.000	0.000	0.000	0.000	0.000	0.000
522	A	519	PRO	0	-0.004	0.000	47.600	0.001	0.001	0.000	0.000	0.000	0.000
523	A	520	VAL	0	0.058	0.046	47.548	0.002	0.002	0.000	0.000	0.000	0.000
524	A	521	MET	0	-0.004	0.012	41.653	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	522	PHE	0	0.016	-0.006	38.970	0.001	0.001	0.000	0.000	0.000	0.000
526	A	523	THR	0	-0.054	-0.026	42.696	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	524	GLU	-1	-0.733	-0.893	42.331	-0.038	-0.038	0.000	0.000	0.000	0.000
528	A	525	GLU	-1	-0.756	-0.866	43.870	-0.027	-0.027	0.000	0.000	0.000	0.000
529	A	526	TYR	0	-0.028	-0.021	41.811	0.001	0.001	0.000	0.000	0.000	0.000
530	A	527	GLN	0	0.010	-0.008	36.801	0.000	0.000	0.000	0.000	0.000	0.000
531	A	528	VAL	0	-0.012	-0.014	40.769	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	529	GLU	-1	-0.856	-0.943	42.598	-0.020	-0.020	0.000	0.000	0.000	0.000
533	A	530	TYR	0	-0.010	0.009	35.723	0.003	0.003	0.000	0.000	0.000	0.000
534	A	531	TYR	0	-0.021	-0.028	33.763	0.001	0.001	0.000	0.000	0.000	0.000
535	A	532	LYS	1	0.842	0.941	39.521	0.018	0.018	0.000	0.000	0.000	0.000
536	A	533	ALA	0	0.000	-0.003	42.487	0.000	0.000	0.000	0.000	0.000	0.000
537	A	534	ASN	0	-0.037	-0.040	37.242	0.004	0.004	0.000	0.000	0.000	0.000
538	A	535	HIS	0	0.092	0.028	36.480	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	536	GLU	-1	-0.871	-0.916	39.446	-0.014	-0.014	0.000	0.000	0.000	0.000
540	A	537	VAL	0	-0.045	-0.016	39.693	0.001	0.001	0.000	0.000	0.000	0.000
541	A	538	MET	0	-0.029	0.017	33.746	0.001	0.001	0.000	0.000	0.000	0.000
542	A	539	ASP	-1	-0.764	-0.830	37.449	-0.035	-0.035	0.000	0.000	0.000	0.000
543	A	540	LYS	1	0.771	0.872	39.682	0.004	0.004	0.000	0.000	0.000	0.000
544	A	541	CYS	0	-0.083	-0.011	36.393	0.002	0.002	0.000	0.000	0.000	0.000
545	A	542	LYS	1	0.852	0.905	37.553	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	543	ASN	0	-0.022	-0.017	32.873	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	544	PHE	0	0.010	0.012	32.220	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	545	VAL	0	0.017	0.002	28.686	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	546	GLY	0	0.018	-0.002	28.943	-0.010	-0.010	0.000	0.000	0.000	0.000
550	A	547	GLU	-1	-0.755	-0.816	30.020	-0.037	-0.037	0.000	0.000	0.000	0.000
551	A	548	GLN	0	-0.027	-0.023	23.875	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	549	VAL	0	-0.008	-0.006	28.475	0.008	0.008	0.000	0.000	0.000	0.000
553	A	550	TRP	0	-0.030	-0.009	23.774	-0.013	-0.013	0.000	0.000	0.000	0.000
554	A	551	ASN	0	0.016	-0.017	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	552	PHE	0	0.002	0.008	27.976	0.001	0.001	0.000	0.000	0.000	0.000
556	A	553	ALA	0	-0.040	-0.024	29.343	0.003	0.003	0.000	0.000	0.000	0.000
557	A	554	ASP	-1	-0.809	-0.887	30.153	-0.048	-0.048	0.000	0.000	0.000	0.000
558	A	555	PHE	0	-0.018	-0.017	26.769	-0.009	-0.009	0.000	0.000	0.000	0.000
559	A	556	ALA	0	0.015	0.017	27.192	0.011	0.011	0.000	0.000	0.000	0.000
560	A	557	THR	0	-0.001	-0.013	26.984	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	558	SER	0	0.028	0.014	27.453	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	559	GLN	0	0.014	0.013	29.572	-0.004	-0.004	0.000	0.000	0.000	0.000
563	A	560	GLY	0	0.071	0.022	33.334	0.006	0.006	0.000	0.000	0.000	0.000
564	A	561	ILE	0	-0.022	-0.015	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	562	ILE	0	0.029	0.030	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	563	ARG	1	0.800	0.892	30.635	0.001	0.001	0.000	0.000	0.000	0.000
567	A	564	VAL	0	0.057	0.031	34.929	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	565	GLN	0	0.026	0.018	35.760	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	566	GLY	0	0.033	0.018	31.902	-0.006	-0.006	0.000	0.000	0.000	0.000
570	A	567	ASN	0	-0.024	-0.008	29.654	0.004	0.004	0.000	0.000	0.000	0.000
571	A	568	LYS	1	0.829	0.904	32.029	0.030	0.030	0.000	0.000	0.000	0.000
572	A	569	LYS	1	0.822	0.907	31.460	0.016	0.016	0.000	0.000	0.000	0.000
573	A	570	GLY	0	0.000	0.032	32.438	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	571	ILE	0	0.013	0.012	33.187	0.005	0.005	0.000	0.000	0.000	0.000
575	A	572	PHE	0	-0.024	-0.017	32.739	0.002	0.002	0.000	0.000	0.000	0.000
576	A	573	THR	0	0.001	-0.031	34.235	0.000	0.000	0.000	0.000	0.000	0.000
577	A	574	ARG	1	0.843	0.933	27.725	0.073	0.073	0.000	0.000	0.000	0.000
578	A	575	GLU	-1	-0.838	-0.884	31.673	-0.075	-0.075	0.000	0.000	0.000	0.000
579	A	576	ARG	1	0.693	0.799	26.824	0.121	0.121	0.000	0.000	0.000	0.000
580	A	577	LYS	1	0.945	0.978	34.318	0.069	0.069	0.000	0.000	0.000	0.000
581	A	578	PRO	0	0.000	0.002	37.542	0.000	0.000	0.000	0.000	0.000	0.000
582	A	579	LYS	1	0.840	0.910	36.190	0.050	0.050	0.000	0.000	0.000	0.000
583	A	580	MET	0	-0.050	-0.030	40.547	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	581	ILE	0	0.007	0.011	37.936	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	582	ALA	0	-0.002	0.008	37.721	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	583	HIS	0	0.003	-0.014	38.682	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	584	SER	0	-0.007	0.011	41.584	0.000	0.000	0.000	0.000	0.000	0.000
588	A	585	LEU	0	0.028	0.007	34.818	0.001	0.001	0.000	0.000	0.000	0.000
589	A	586	ARG	1	0.904	0.972	38.205	0.067	0.067	0.000	0.000	0.000	0.000
590	A	587	GLU	-1	-0.924	-0.935	39.168	-0.052	-0.052	0.000	0.000	0.000	0.000
591	A	588	ARG	1	0.730	0.802	36.685	0.041	0.041	0.000	0.000	0.000	0.000
592	A	589	TRP	0	-0.013	-0.048	32.259	-0.003	-0.003	0.000	0.000	0.000	0.000
593	A	590	THR	0	-0.063	-0.051	37.252	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	591	ASN	0	-0.099	-0.039	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	592	ILE	0	-0.018	0.001	36.058	0.003	0.003	0.000	0.000	0.000	0.000
596	A	593	PRO	0	-0.044	-0.010	36.798	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	594	GLU	-1	-0.760	-0.881	31.358	-0.091	-0.091	0.000	0.000	0.000	0.000
598	A	595	PHE	0	0.011	-0.004	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	596	GLY	0	-0.019	-0.003	34.332	0.003	0.003	0.000	0.000	0.000	0.000
600	A	597	TYR	0	-0.038	-0.022	36.088	0.004	0.004	0.000	0.000	0.000	0.000
601	A	598	LYS	1	0.812	0.913	35.372	0.032	0.032	0.000	0.000	0.000	0.000
602	A	599	LYS	1	0.862	0.921	36.808	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)