FMO DATABASE

FMODB ID: J22Y9

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	602
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14443347.194503
FMO2-HF: Nuclear repulsion	14201602.322031
FMO2-HF: Total energy	-241744.872473
FMO2-MP2: Total energy	-242452.525519

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.
-12.532	-9.882	7.139	-4.117	-5.672	-0.007

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 : -0.033 / q_NPA : -0.041

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	0.010	0.026	3.582	-3.422	-1.892	-0.013	-0.818	-0.699	0.000
4	A	1	MET	0	-0.045	-0.010	4.930	1.116	1.116	0.000	0.000	0.000	0.000
5	A	2	LEU	0	0.036	0.038	7.565	0.138	0.138	0.000	0.000	0.000	0.000
6	A	3	TYR	0	-0.045	-0.032	11.195	0.101	0.101	0.000	0.000	0.000	0.000
7	A	4	PRO	0	0.008	0.022	12.917	0.083	0.083	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.032	-0.006	15.698	0.048	0.048	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.018	-0.006	19.173	0.013	0.013	0.000	0.000	0.000	0.000
10	A	7	THR	0	-0.046	-0.027	21.278	0.005	0.005	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.935	-0.975	23.986	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.017	-0.007	22.048	0.016	0.016	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.783	0.885	15.317	0.571	0.571	0.000	0.000	0.000	0.000
14	A	11	GLN	0	0.039	0.036	21.707	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.022	-0.044	17.893	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.023	-0.010	20.755	0.029	0.029	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.841	-0.917	20.665	-0.335	-0.335	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.041	-0.015	19.593	0.036	0.036	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.020	-0.026	21.390	0.019	0.019	0.000	0.000	0.000	0.000
20	A	17	GLY	0	-0.032	-0.020	23.090	0.013	0.013	0.000	0.000	0.000	0.000
21	A	18	ILE	0	-0.049	-0.020	26.203	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	TRP	0	-0.053	-0.028	19.924	0.015	0.015	0.000	0.000	0.000	0.000
23	A	20	LYS	1	0.961	0.978	26.990	0.015	0.015	0.000	0.000	0.000	0.000
24	A	21	PHE	0	0.031	0.003	24.380	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.940	0.970	27.356	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	23	LEU	0	0.028	0.022	27.359	0.004	0.004	0.000	0.000	0.000	0.000
27	A	24	ASN	0	0.018	0.020	26.128	0.013	0.013	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.926	-0.957	28.198	0.082	0.082	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.033	-0.013	29.458	0.014	0.014	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.011	-0.005	26.842	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.004	0.007	24.980	0.014	0.014	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.020	-0.011	20.445	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	30	THR	0	0.001	-0.006	24.452	0.013	0.013	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.851	-0.934	20.579	0.363	0.363	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.951	-0.983	24.642	0.192	0.192	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.023	-0.010	26.930	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	34	SER	0	0.001	0.012	23.603	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.912	0.964	25.356	-0.232	-0.232	0.000	0.000	0.000	0.000
39	A	36	ALA	0	-0.013	-0.005	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	37	PRO	0	-0.034	-0.026	29.237	0.002	0.002	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.012	0.012	26.202	0.004	0.004	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.950	-0.971	30.367	0.047	0.047	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.944	-0.972	33.283	0.035	0.035	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.068	-0.028	30.534	0.002	0.002	0.000	0.000	0.000	0.000
45	A	42	ILE	0	-0.042	-0.018	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.918	-0.973	30.780	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	44	MET	0	-0.035	-0.001	25.803	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.012	0.000	26.840	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.009	0.019	20.714	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	47	PRO	0	-0.017	-0.016	19.663	0.004	0.004	0.000	0.000	0.000	0.000
51	A	48	SER	0	-0.012	-0.045	21.512	0.002	0.002	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.039	-0.031	21.874	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.056	0.012	22.581	0.006	0.006	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.045	-0.024	24.607	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.808	-0.877	27.632	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.054	-0.020	27.416	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.025	0.015	30.808	0.005	0.005	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.955	-0.964	33.245	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.039	-0.025	34.607	0.007	0.007	0.000	0.000	0.000	0.000
60	A	57	GLN	0	0.001	-0.003	33.603	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.908	-0.967	32.758	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.001	0.012	28.970	0.006	0.006	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.789	0.862	28.693	0.033	0.033	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.824	-0.885	28.290	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	62	HIS	0	0.008	0.016	25.505	0.004	0.004	0.000	0.000	0.000	0.000
66	A	63	VAL	0	-0.031	0.006	25.336	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.045	0.010	23.658	0.013	0.013	0.000	0.000	0.000	0.000
68	A	65	TRP	0	-0.004	0.006	17.321	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.048	-0.006	22.302	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	67	TRP	0	-0.024	-0.032	22.675	0.013	0.013	0.000	0.000	0.000	0.000
71	A	68	TYR	0	0.040	0.011	21.477	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.787	-0.907	23.426	0.064	0.064	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.863	0.928	23.575	0.097	0.097	0.000	0.000	0.000	0.000
74	A	71	ASN	0	0.054	0.036	25.563	0.019	0.019	0.000	0.000	0.000	0.000
75	A	72	PHE	0	-0.004	0.015	21.990	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	73	THR	0	0.036	0.024	26.430	0.019	0.019	0.000	0.000	0.000	0.000
77	A	74	ILE	0	0.007	0.010	22.961	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	75	PRO	0	-0.001	-0.002	26.908	0.015	0.015	0.000	0.000	0.000	0.000
79	A	76	LYS	1	1.015	0.977	28.681	0.034	0.034	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.038	-0.017	30.301	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.070	0.040	24.068	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.015	-0.005	25.313	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	ASN	0	-0.029	-0.001	26.692	0.028	0.028	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.912	-0.949	22.559	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.789	0.902	12.526	0.356	0.356	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.026	-0.038	19.171	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.018	0.018	12.525	0.069	0.069	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.032	-0.004	15.070	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.838	0.898	10.173	1.206	1.206	0.000	0.000	0.000	0.000
90	A	87	PHE	0	0.018	0.004	11.540	0.064	0.064	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.055	0.026	10.754	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.057	-0.039	11.025	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.018	0.002	12.318	0.085	0.085	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.054	0.039	13.444	0.020	0.020	0.000	0.000	0.000	0.000
95	A	92	HIS	0	-0.002	-0.057	14.502	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.888	-0.978	12.924	0.464	0.464	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.009	-0.002	13.383	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.897	0.955	13.985	-0.429	-0.429	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.000	0.007	14.572	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	97	TYR	0	0.021	-0.006	17.057	0.055	0.055	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.011	0.004	19.964	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.029	-0.040	21.676	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	GLY	0	-0.027	-0.003	24.228	0.003	0.003	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.934	-0.957	21.576	0.271	0.271	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.053	-0.031	15.916	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.027	-0.003	15.049	0.017	0.017	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.004	-0.012	10.322	0.097	0.097	0.000	0.000	0.000	0.000
108	A	105	GLU	-1	-0.881	-0.930	11.280	0.682	0.682	0.000	0.000	0.000	0.000
109	A	106	HIS	1	0.838	0.917	5.741	0.698	0.698	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.944	0.974	8.752	-0.837	-0.837	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.006	0.015	8.312	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.025	-0.008	10.123	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.030	-0.017	10.667	0.034	0.034	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.026	-0.016	6.113	0.163	0.163	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.036	0.026	6.410	0.334	0.334	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.034	-0.021	6.012	-0.341	-0.341	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.776	-0.878	7.681	-0.910	-0.910	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.027	0.012	9.845	0.253	0.253	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.827	-0.895	12.448	-0.111	-0.111	0.000	0.000	0.000	0.000
120	A	117	ILE	0	0.008	-0.019	15.412	0.069	0.069	0.000	0.000	0.000	0.000
121	A	118	ASN	0	-0.048	-0.020	18.646	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	119	ASP	-1	-0.882	-0.924	20.243	0.173	0.173	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.030	-0.016	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.049	-0.014	22.369	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	122	VAL	0	0.007	0.010	24.625	0.011	0.011	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.063	-0.035	28.351	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	124	GLY	0	-0.039	-0.026	31.050	0.005	0.005	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.869	-0.949	29.467	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	126	ASN	0	-0.009	0.025	25.014	0.029	0.029	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.852	0.907	26.099	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.035	-0.005	18.690	0.019	0.019	0.000	0.000	0.000	0.000
132	A	129	THR	0	0.012	-0.004	21.772	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	130	VAL	0	-0.027	-0.013	17.219	0.025	0.025	0.000	0.000	0.000	0.000
134	A	131	ALA	0	0.034	0.035	19.302	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.016	-0.022	17.490	0.020	0.020	0.000	0.000	0.000	0.000
136	A	133	ASN	0	0.027	0.012	17.693	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	134	ASN	0	-0.026	-0.028	17.972	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.007	-0.004	20.202	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.012	0.016	17.101	0.022	0.022	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.786	-0.873	18.116	0.306	0.306	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.815	-0.897	18.918	0.147	0.147	0.000	0.000	0.000	0.000
142	A	139	THR	0	-0.093	-0.080	15.667	0.036	0.036	0.000	0.000	0.000	0.000
143	A	140	THR	0	-0.050	-0.026	13.673	0.076	0.076	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.073	-0.004	10.683	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	142	PRO	0	-0.012	-0.020	13.252	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.033	0.020	16.432	0.043	0.043	0.000	0.000	0.000	0.000
147	A	144	GLY	0	-0.018	-0.012	18.962	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.007	-0.003	21.761	0.024	0.024	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.049	0.025	23.213	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.878	0.941	26.028	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.902	-0.947	28.957	0.182	0.182	0.000	0.000	0.000	0.000
152	A	149	VAL	0	-0.044	-0.026	30.954	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.873	-0.921	34.171	0.125	0.125	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.027	-0.022	36.641	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.905	-0.948	38.671	0.072	0.072	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.028	-0.009	39.248	0.002	0.002	0.000	0.000	0.000	0.000
157	A	154	LYS	1	0.941	0.973	34.913	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.870	0.926	31.180	-0.151	-0.151	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.003	-0.007	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.030	0.002	25.506	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.897	0.945	29.152	-0.081	-0.081	0.000	0.000	0.000	0.000
162	A	159	ASN	0	-0.025	-0.023	22.989	0.005	0.005	0.000	0.000	0.000	0.000
163	A	160	SER	0	0.017	0.011	26.378	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	161	VAL	0	0.005	0.001	23.012	0.014	0.014	0.000	0.000	0.000	0.000
165	A	162	ASN	0	-0.066	-0.019	22.660	0.001	0.001	0.000	0.000	0.000	0.000
166	A	163	PHE	0	0.012	-0.009	20.208	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.834	-0.920	24.045	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	165	PHE	0	-0.022	-0.033	19.061	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	166	PHE	0	-0.001	0.010	24.411	0.013	0.013	0.000	0.000	0.000	0.000
170	A	167	ASN	0	0.036	0.030	20.701	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.144	-0.092	22.264	0.009	0.009	0.000	0.000	0.000	0.000
172	A	169	ALA	0	0.016	0.013	19.912	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.064	0.030	19.371	0.005	0.005	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.010	0.002	16.715	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.051	0.059	17.137	0.035	0.035	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.792	0.867	12.101	0.788	0.788	0.000	0.000	0.000	0.000
177	A	174	PRO	0	0.041	0.020	16.784	0.042	0.042	0.000	0.000	0.000	0.000
178	A	175	VAL	0	0.001	0.023	15.950	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.935	0.954	16.046	0.509	0.509	0.000	0.000	0.000	0.000
180	A	177	ILE	0	0.023	0.024	16.423	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	178	TYR	0	-0.079	-0.061	11.585	0.010	0.010	0.000	0.000	0.000	0.000
182	A	179	THR	0	-0.007	-0.007	17.893	0.022	0.022	0.000	0.000	0.000	0.000
183	A	180	THR	0	0.017	0.011	17.046	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.096	0.057	19.618	0.045	0.045	0.000	0.000	0.000	0.000
185	A	182	LYS	1	0.870	0.908	19.991	0.051	0.051	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.043	0.001	19.990	0.024	0.024	0.000	0.000	0.000	0.000
187	A	184	TYR	0	-0.013	-0.012	13.357	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	185	ILE	0	0.019	-0.003	15.395	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.920	-0.963	10.021	-0.726	-0.726	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.818	-0.931	8.978	-2.567	-2.567	0.000	0.000	0.000	0.000
191	A	188	ILE	0	0.000	0.005	11.833	0.288	0.288	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.002	0.023	11.811	-0.292	-0.292	0.000	0.000	0.000	0.000
193	A	190	ILE	0	0.004	-0.006	13.784	0.153	0.153	0.000	0.000	0.000	0.000
194	A	191	VAL	0	-0.008	0.003	16.231	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.010	-0.003	18.436	0.049	0.049	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.901	-0.940	21.959	-0.307	-0.307	0.000	0.000	0.000	0.000
197	A	194	PHE	0	-0.053	-0.022	25.053	0.005	0.005	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.903	0.945	28.765	0.231	0.231	0.000	0.000	0.000	0.000
199	A	196	GLU	-1	-0.956	-0.974	32.122	-0.153	-0.153	0.000	0.000	0.000	0.000
200	A	197	ASN	0	0.018	0.008	33.854	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	198	ASN	0	0.022	0.019	32.525	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.033	0.015	28.620	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	200	TYR	0	-0.088	-0.057	26.522	0.017	0.017	0.000	0.000	0.000	0.000
204	A	201	VAL	0	0.048	0.009	21.447	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	202	ASN	0	-0.037	-0.019	19.949	0.047	0.047	0.000	0.000	0.000	0.000
206	A	203	TYR	0	-0.023	-0.008	18.291	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.921	-0.966	14.291	-0.673	-0.673	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.049	-0.019	15.149	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	206	GLN	0	-0.055	-0.019	8.918	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	207	ALA	0	0.007	-0.007	14.029	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	208	VAL	0	0.024	0.028	14.260	0.069	0.069	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.020	-0.002	16.661	0.008	0.008	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.833	0.901	20.173	0.060	0.060	0.000	0.000	0.000	0.000
214	A	211	CYS	0	0.038	0.040	22.254	0.016	0.016	0.000	0.000	0.000	0.000
215	A	212	ASN	0	0.000	0.004	23.220	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.001	0.003	19.328	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.978	1.007	23.630	0.258	0.258	0.000	0.000	0.000	0.000
218	A	215	VAL	0	0.005	0.003	21.612	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	216	THR	0	-0.023	-0.009	24.655	0.032	0.032	0.000	0.000	0.000	0.000
220	A	217	ILE	0	-0.002	-0.001	24.709	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	218	ILE	0	-0.025	-0.005	26.646	0.030	0.030	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.781	-0.868	27.788	-0.273	-0.273	0.000	0.000	0.000	0.000
223	A	220	GLU	-1	-0.776	-0.905	28.992	-0.324	-0.324	0.000	0.000	0.000	0.000
224	A	221	GLU	-1	-0.979	-0.981	30.842	-0.228	-0.228	0.000	0.000	0.000	0.000
225	A	222	ASN	0	-0.100	-0.050	31.030	0.002	0.002	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.098	-0.074	32.471	0.018	0.018	0.000	0.000	0.000	0.000
227	A	224	ILE	0	-0.009	-0.002	30.967	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	225	VAL	0	-0.041	-0.022	29.617	0.015	0.015	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.040	-0.029	28.243	0.006	0.006	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.945	-0.976	28.679	-0.230	-0.230	0.000	0.000	0.000	0.000
231	A	228	GLY	0	-0.018	-0.006	26.736	0.010	0.010	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.930	-0.962	26.345	-0.198	-0.198	0.000	0.000	0.000	0.000
233	A	230	GLY	0	-0.014	0.004	23.924	0.003	0.003	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.951	0.969	17.713	0.263	0.263	0.000	0.000	0.000	0.000
235	A	232	GLU	-1	-0.900	-0.949	18.216	-0.437	-0.437	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.034	0.018	20.711	0.046	0.046	0.000	0.000	0.000	0.000
237	A	234	LYS	1	0.876	0.940	22.481	0.244	0.244	0.000	0.000	0.000	0.000
238	A	235	LEU	0	0.051	0.026	24.532	0.030	0.030	0.000	0.000	0.000	0.000
239	A	236	THR	0	-0.025	-0.016	26.618	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	237	ILE	0	-0.004	0.010	26.340	0.005	0.005	0.000	0.000	0.000	0.000
241	A	238	ASN	0	-0.014	-0.022	30.544	0.008	0.008	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.047	-0.025	34.148	0.000	0.000	0.000	0.000	0.000	0.000
243	A	240	VAL	0	-0.034	0.001	28.823	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	241	HIS	0	0.025	0.010	30.904	0.012	0.012	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.023	-0.017	28.445	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	243	TRP	0	-0.032	-0.005	23.766	0.007	0.007	0.000	0.000	0.000	0.000
247	A	244	GLU	-1	-0.864	-0.951	26.981	-0.269	-0.269	0.000	0.000	0.000	0.000
248	A	245	PRO	0	0.000	-0.002	27.196	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	246	MET	0	-0.104	-0.043	28.216	0.025	0.025	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.078	-0.035	29.917	0.016	0.016	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.043	0.027	26.550	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	249	TYR	0	0.042	0.018	27.316	0.012	0.012	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.084	-0.045	22.389	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	251	TYR	0	0.043	0.033	24.604	0.033	0.033	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.905	0.946	22.974	0.380	0.380	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.000	-0.004	18.959	0.037	0.037	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.918	0.975	21.225	0.252	0.252	0.000	0.000	0.000	0.000
258	A	255	VAL	0	0.011	-0.005	18.949	0.024	0.024	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.882	-0.966	21.933	-0.280	-0.280	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.047	-0.017	19.450	0.000	0.000	0.000	0.000	0.000	0.000
261	A	258	LEU	0	0.007	-0.017	23.671	0.012	0.012	0.000	0.000	0.000	0.000
262	A	259	ASP	-1	-0.917	-0.953	26.841	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	260	ASP	-1	-0.926	-0.969	28.695	-0.093	-0.093	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.971	-0.987	31.694	-0.140	-0.140	0.000	0.000	0.000	0.000
265	A	262	GLU	-1	-1.016	-0.996	30.226	-0.139	-0.139	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.031	-0.019	26.670	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	264	ILE	0	-0.014	0.004	23.662	0.002	0.002	0.000	0.000	0.000	0.000
268	A	265	ASP	-1	-0.702	-0.849	19.230	-0.452	-0.452	0.000	0.000	0.000	0.000
269	A	266	THR	0	-0.031	-0.008	22.410	0.007	0.007	0.000	0.000	0.000	0.000
270	A	267	TYR	0	-0.036	-0.047	15.145	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	268	PHE	0	-0.005	-0.008	19.829	0.034	0.034	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.832	-0.900	14.440	-1.151	-1.151	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.969	-0.983	18.530	-0.473	-0.473	0.000	0.000	0.000	0.000
274	A	271	PHE	0	0.021	0.003	18.706	-0.068	-0.068	0.000	0.000	0.000	0.000
275	A	272	GLY	0	0.055	0.027	20.571	0.057	0.057	0.000	0.000	0.000	0.000
276	A	273	VAL	0	-0.013	-0.004	22.059	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	274	ARG	1	0.811	0.900	18.310	0.608	0.608	0.000	0.000	0.000	0.000
278	A	275	THR	0	-0.010	0.002	22.816	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	276	VAL	0	0.000	-0.010	21.121	0.012	0.012	0.000	0.000	0.000	0.000
280	A	277	GLU	-1	-0.908	-0.957	22.831	-0.240	-0.240	0.000	0.000	0.000	0.000
281	A	278	VAL	0	-0.008	0.010	23.987	0.012	0.012	0.000	0.000	0.000	0.000
282	A	279	LYS	1	0.928	0.963	26.078	0.188	0.188	0.000	0.000	0.000	0.000
283	A	280	ASP	-1	-0.965	-0.983	29.400	-0.137	-0.137	0.000	0.000	0.000	0.000
284	A	281	GLY	0	0.008	0.009	31.458	0.003	0.003	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.869	0.946	30.984	0.149	0.149	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.065	0.021	22.239	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	284	LEU	0	-0.054	-0.024	27.413	0.005	0.005	0.000	0.000	0.000	0.000
288	A	285	ILE	0	0.053	0.030	25.057	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	286	ASN	0	-0.006	-0.016	26.799	0.005	0.005	0.000	0.000	0.000	0.000
290	A	287	ASN	0	-0.033	-0.019	28.699	0.018	0.018	0.000	0.000	0.000	0.000
291	A	288	LYS	1	0.872	0.954	30.554	0.255	0.255	0.000	0.000	0.000	0.000
292	A	289	PRO	0	-0.028	-0.021	30.788	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	290	PHE	0	0.018	0.002	27.088	0.009	0.009	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.057	-0.054	30.677	0.010	0.010	0.000	0.000	0.000	0.000
295	A	292	PHE	0	-0.016	0.009	23.818	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	293	LYS	1	0.869	0.952	29.255	0.221	0.221	0.000	0.000	0.000	0.000
297	A	294	GLY	0	0.042	0.019	28.550	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	295	PHE	0	-0.014	0.005	27.177	0.020	0.020	0.000	0.000	0.000	0.000
299	A	296	GLY	0	0.064	0.044	24.353	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	297	LYS	1	0.835	0.911	22.913	0.345	0.345	0.000	0.000	0.000	0.000
301	A	298	HIS	0	0.076	0.040	21.601	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	299	GLU	-1	-0.801	-0.878	17.513	-0.558	-0.558	0.000	0.000	0.000	0.000
303	A	300	ASP	-1	-0.790	-0.904	21.643	-0.167	-0.167	0.000	0.000	0.000	0.000
304	A	301	SER	0	-0.020	-0.014	24.954	0.002	0.002	0.000	0.000	0.000	0.000
305	A	302	TYR	0	0.016	-0.012	27.901	0.009	0.009	0.000	0.000	0.000	0.000
306	A	303	VAL	0	0.018	0.026	29.732	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	304	ASN	0	0.036	0.008	25.107	0.016	0.016	0.000	0.000	0.000	0.000
308	A	305	GLY	0	0.031	0.026	24.677	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	306	ARG	1	0.870	0.927	18.900	0.246	0.246	0.000	0.000	0.000	0.000
310	A	307	GLY	0	-0.041	-0.013	20.156	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	308	ILE	0	-0.008	-0.002	18.620	0.006	0.006	0.000	0.000	0.000	0.000
312	A	309	ASN	0	0.037	0.005	21.219	0.028	0.028	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.874	-0.950	22.400	-0.416	-0.416	0.000	0.000	0.000	0.000
314	A	311	ALA	0	0.003	0.010	24.843	0.004	0.004	0.000	0.000	0.000	0.000
315	A	312	ILE	0	-0.028	-0.018	25.743	0.012	0.012	0.000	0.000	0.000	0.000
316	A	313	ASN	0	0.039	0.020	21.507	0.019	0.019	0.000	0.000	0.000	0.000
317	A	314	ILE	0	0.037	0.029	25.539	0.004	0.004	0.000	0.000	0.000	0.000
318	A	315	LYS	1	0.899	0.954	28.323	0.194	0.194	0.000	0.000	0.000	0.000
319	A	316	ASP	-1	-0.718	-0.862	26.818	-0.255	-0.255	0.000	0.000	0.000	0.000
320	A	317	PHE	0	0.072	0.024	22.399	0.011	0.011	0.000	0.000	0.000	0.000
321	A	318	ASN	0	-0.011	-0.005	28.474	0.009	0.009	0.000	0.000	0.000	0.000
322	A	319	LEU	0	-0.076	-0.032	31.744	0.016	0.016	0.000	0.000	0.000	0.000
323	A	320	MET	0	-0.013	-0.005	26.522	0.007	0.007	0.000	0.000	0.000	0.000
324	A	321	LYS	1	0.998	1.013	31.330	0.259	0.259	0.000	0.000	0.000	0.000
325	A	322	TRP	0	-0.096	-0.041	33.308	0.012	0.012	0.000	0.000	0.000	0.000
326	A	323	ILE	0	-0.050	-0.030	33.374	0.011	0.011	0.000	0.000	0.000	0.000
327	A	324	GLY	0	0.058	0.028	35.087	0.008	0.008	0.000	0.000	0.000	0.000
328	A	325	ALA	0	-0.047	-0.017	30.153	0.001	0.001	0.000	0.000	0.000	0.000
329	A	326	ASN	0	-0.027	-0.048	29.210	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	327	SER	0	-0.002	-0.003	25.064	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	328	PHE	0	-0.035	-0.029	19.987	0.031	0.031	0.000	0.000	0.000	0.000
332	A	329	ARG	1	0.855	0.937	19.843	0.277	0.277	0.000	0.000	0.000	0.000
333	A	330	THR	0	0.009	0.006	16.288	0.018	0.018	0.000	0.000	0.000	0.000
334	A	331	SER	0	-0.064	-0.056	17.576	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	332	HIS	1	0.782	0.890	17.823	0.289	0.289	0.000	0.000	0.000	0.000
336	A	333	TYR	0	0.013	-0.008	14.264	0.052	0.052	0.000	0.000	0.000	0.000
337	A	334	PRO	0	0.060	0.062	10.271	0.044	0.044	0.000	0.000	0.000	0.000
338	A	335	TYR	0	0.022	0.033	13.289	0.080	0.080	0.000	0.000	0.000	0.000
339	A	336	SER	0	0.004	-0.005	13.628	-0.145	-0.145	0.000	0.000	0.000	0.000
340	A	337	GLU	-1	-0.844	-0.943	11.254	-1.283	-1.283	0.000	0.000	0.000	0.000
341	A	338	GLU	-1	-0.823	-0.916	14.414	-0.644	-0.644	0.000	0.000	0.000	0.000
342	A	339	ILE	0	-0.045	-0.018	17.662	0.049	0.049	0.000	0.000	0.000	0.000
343	A	340	MET	0	-0.013	0.001	14.288	0.077	0.077	0.000	0.000	0.000	0.000
344	A	341	ARG	1	0.973	0.982	16.146	0.765	0.765	0.000	0.000	0.000	0.000
345	A	342	LEU	0	-0.008	0.013	18.969	0.048	0.048	0.000	0.000	0.000	0.000
346	A	343	ALA	0	0.024	-0.006	20.321	0.042	0.042	0.000	0.000	0.000	0.000
347	A	344	ASP	-1	-0.743	-0.846	18.739	-0.695	-0.695	0.000	0.000	0.000	0.000
348	A	345	ARG	1	0.831	0.911	21.932	0.393	0.393	0.000	0.000	0.000	0.000
349	A	346	GLU	-1	-0.932	-0.967	24.921	-0.280	-0.280	0.000	0.000	0.000	0.000
350	A	347	GLY	0	-0.026	0.011	25.442	0.026	0.026	0.000	0.000	0.000	0.000
351	A	348	ILE	0	-0.037	-0.029	24.080	0.026	0.026	0.000	0.000	0.000	0.000
352	A	349	VAL	0	-0.007	-0.003	22.924	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	350	VAL	0	-0.007	-0.020	18.036	0.023	0.023	0.000	0.000	0.000	0.000
354	A	351	ILE	0	-0.047	-0.023	18.801	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	352	ASP	-1	-0.807	-0.927	13.355	-1.073	-1.073	0.000	0.000	0.000	0.000
356	A	353	GLU	-1	-0.746	-0.839	14.978	-0.339	-0.339	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.018	-0.016	10.859	-0.057	-0.057	0.000	0.000	0.000	0.000
358	A	355	PRO	0	-0.001	-0.024	10.987	0.068	0.068	0.000	0.000	0.000	0.000
359	A	356	ALA	0	-0.012	0.015	13.641	0.105	0.105	0.000	0.000	0.000	0.000
360	A	357	VAL	0	-0.026	-0.016	15.146	0.009	0.009	0.000	0.000	0.000	0.000
361	A	358	GLY	0	0.074	0.029	18.738	0.022	0.022	0.000	0.000	0.000	0.000
362	A	359	LEU	0	-0.020	-0.001	16.272	0.031	0.031	0.000	0.000	0.000	0.000
363	A	360	HIS	0	0.054	-0.004	20.491	0.008	0.008	0.000	0.000	0.000	0.000
364	A	361	LEU	0	-0.027	0.011	23.041	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	362	ASN	0	-0.058	-0.035	26.308	0.008	0.008	0.000	0.000	0.000	0.000
366	A	363	PHE	0	-0.013	0.027	26.273	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	364	MET	0	0.002	-0.013	26.907	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	365	ALA	0	0.003	-0.009	30.088	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	366	THR	0	0.041	0.010	32.090	0.005	0.005	0.000	0.000	0.000	0.000
370	A	367	GLY	0	0.010	0.015	35.781	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	368	PHE	0	-0.060	-0.035	39.223	0.003	0.003	0.000	0.000	0.000	0.000
372	A	369	GLY	0	0.002	0.001	41.695	0.000	0.000	0.000	0.000	0.000	0.000
373	A	370	GLY	0	-0.002	0.002	38.306	0.003	0.003	0.000	0.000	0.000	0.000
374	A	371	ASP	-1	-0.956	-0.983	33.761	0.041	0.041	0.000	0.000	0.000	0.000
375	A	372	ALA	0	0.011	0.004	35.620	0.000	0.000	0.000	0.000	0.000	0.000
376	A	373	PRO	0	-0.060	-0.014	34.388	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	374	LYS	1	0.898	0.945	33.084	-0.043	-0.043	0.000	0.000	0.000	0.000
378	A	375	ARG	1	0.822	0.892	25.905	-0.128	-0.128	0.000	0.000	0.000	0.000
379	A	376	ASP	-1	-0.877	-0.933	27.441	0.105	0.105	0.000	0.000	0.000	0.000
380	A	377	THR	0	0.021	-0.034	23.044	0.019	0.019	0.000	0.000	0.000	0.000
381	A	378	TRP	0	-0.009	-0.018	19.488	0.025	0.025	0.000	0.000	0.000	0.000
382	A	379	LYS	1	0.846	0.941	22.636	-0.122	-0.122	0.000	0.000	0.000	0.000
383	A	380	GLU	-1	-0.872	-0.945	24.328	0.170	0.170	0.000	0.000	0.000	0.000
384	A	381	ILE	0	-0.059	0.005	18.651	0.020	0.020	0.000	0.000	0.000	0.000
385	A	382	GLY	0	0.038	0.016	18.144	0.028	0.028	0.000	0.000	0.000	0.000
386	A	383	THR	0	0.013	-0.014	14.570	0.076	0.076	0.000	0.000	0.000	0.000
387	A	384	LYS	1	0.918	0.977	12.641	-0.769	-0.769	0.000	0.000	0.000	0.000
388	A	385	GLU	-1	-0.876	-0.950	10.405	0.904	0.904	0.000	0.000	0.000	0.000
389	A	386	ALA	0	-0.020	-0.017	8.870	0.319	0.319	0.000	0.000	0.000	0.000
390	A	387	HIS	0	0.017	0.017	8.482	-0.174	-0.174	0.000	0.000	0.000	0.000
391	A	388	GLU	-1	-0.894	-0.957	7.518	0.808	0.808	0.000	0.000	0.000	0.000
392	A	389	ARG	1	0.899	0.955	4.006	-1.792	-1.539	-0.001	-0.021	-0.231	0.000
393	A	390	ILE	0	0.022	0.009	3.897	-2.226	-1.915	0.000	-0.089	-0.222	0.000
394	A	391	LEU	0	-0.005	0.006	6.281	-0.641	-0.641	0.000	0.000	0.000	0.000
395	A	392	ARG	1	0.948	0.971	2.245	-4.336	-3.670	2.798	-1.383	-2.081	0.001
396	A	393	GLU	-1	-0.870	-0.930	2.070	-4.723	-5.011	4.338	-1.733	-2.317	-0.008
397	A	394	LEU	0	-0.020	-0.002	3.759	0.434	0.537	0.017	-0.051	-0.069	0.000
398	A	395	VAL	0	-0.016	-0.002	6.737	0.178	0.178	0.000	0.000	0.000	0.000
399	A	396	SER	0	-0.022	-0.011	4.150	1.142	1.217	0.000	-0.022	-0.053	0.000
400	A	397	ARG	1	0.753	0.859	6.018	2.157	2.157	0.000	0.000	0.000	0.000
401	A	398	ASP	-1	-0.789	-0.880	7.972	-1.124	-1.124	0.000	0.000	0.000	0.000
402	A	399	LYS	1	0.837	0.922	8.437	2.441	2.441	0.000	0.000	0.000	0.000
403	A	400	ASN	0	-0.016	-0.042	11.631	0.216	0.216	0.000	0.000	0.000	0.000
404	A	401	HIS	1	0.802	0.902	13.623	1.164	1.164	0.000	0.000	0.000	0.000
405	A	402	PRO	0	-0.003	0.017	16.570	0.001	0.001	0.000	0.000	0.000	0.000
406	A	403	CYS	0	-0.004	0.013	18.735	0.023	0.023	0.000	0.000	0.000	0.000
407	A	404	VAL	0	0.032	0.038	14.485	0.063	0.063	0.000	0.000	0.000	0.000
408	A	405	VAL	0	-0.016	-0.013	17.670	0.002	0.002	0.000	0.000	0.000	0.000
409	A	406	MET	0	-0.030	-0.024	17.925	0.056	0.056	0.000	0.000	0.000	0.000
410	A	407	TRP	0	0.002	0.004	11.276	-0.064	-0.064	0.000	0.000	0.000	0.000
411	A	408	SER	0	-0.055	-0.054	15.332	0.109	0.109	0.000	0.000	0.000	0.000
412	A	409	VAL	0	0.068	0.019	13.778	-0.060	-0.060	0.000	0.000	0.000	0.000
413	A	410	ALA	0	0.025	0.010	14.567	0.012	0.012	0.000	0.000	0.000	0.000
414	A	411	ASN	0	0.027	0.024	17.211	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	412	GLU	-1	-0.960	-0.984	20.337	-0.098	-0.098	0.000	0.000	0.000	0.000
416	A	413	PRO	0	0.023	0.024	20.403	0.020	0.020	0.000	0.000	0.000	0.000
417	A	414	ASP	-1	-0.759	-0.839	22.441	0.023	0.023	0.000	0.000	0.000	0.000
418	A	415	SER	0	-0.003	-0.038	24.325	0.011	0.011	0.000	0.000	0.000	0.000
419	A	416	ASP	-1	-0.824	-0.875	25.646	-0.015	-0.015	0.000	0.000	0.000	0.000
420	A	417	SER	0	-0.046	-0.037	27.736	0.007	0.007	0.000	0.000	0.000	0.000
421	A	418	GLU	-1	-0.966	-1.005	27.225	0.053	0.053	0.000	0.000	0.000	0.000
422	A	419	GLY	0	0.054	0.025	24.739	0.012	0.012	0.000	0.000	0.000	0.000
423	A	420	ALA	0	0.003	0.010	22.584	0.011	0.011	0.000	0.000	0.000	0.000
424	A	421	LYS	1	0.946	0.970	21.506	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	422	GLU	-1	-0.895	-0.953	21.152	0.081	0.081	0.000	0.000	0.000	0.000
426	A	423	TYR	0	-0.050	-0.013	14.967	0.070	0.070	0.000	0.000	0.000	0.000
427	A	424	PHE	0	0.017	-0.022	16.697	0.011	0.011	0.000	0.000	0.000	0.000
428	A	425	GLU	-1	-0.907	-0.935	16.817	-0.035	-0.035	0.000	0.000	0.000	0.000
429	A	426	PRO	0	-0.047	-0.028	14.387	-0.030	-0.030	0.000	0.000	0.000	0.000
430	A	427	LEU	0	0.045	0.030	11.474	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	428	ILE	0	0.019	0.017	12.693	-0.126	-0.126	0.000	0.000	0.000	0.000
432	A	429	LYS	1	0.927	0.969	14.418	-0.199	-0.199	0.000	0.000	0.000	0.000
433	A	430	LEU	0	-0.005	-0.001	7.207	-0.021	-0.021	0.000	0.000	0.000	0.000
434	A	431	THR	0	-0.012	-0.031	10.177	-0.200	-0.200	0.000	0.000	0.000	0.000
435	A	432	LYS	1	0.847	0.940	11.226	0.230	0.230	0.000	0.000	0.000	0.000
436	A	433	GLU	-1	-0.986	-0.991	10.519	-0.074	-0.074	0.000	0.000	0.000	0.000
437	A	434	LEU	0	-0.047	-0.020	6.030	-0.061	-0.061	0.000	0.000	0.000	0.000
438	A	435	ASP	-1	-0.675	-0.800	9.028	-1.185	-1.185	0.000	0.000	0.000	0.000
439	A	436	PRO	0	-0.007	-0.003	10.493	0.217	0.217	0.000	0.000	0.000	0.000
440	A	437	GLN	0	0.018	-0.003	13.550	0.186	0.186	0.000	0.000	0.000	0.000
441	A	438	LYS	1	0.818	0.931	13.677	0.700	0.700	0.000	0.000	0.000	0.000
442	A	439	ARG	1	0.775	0.874	13.497	0.989	0.989	0.000	0.000	0.000	0.000
443	A	440	PRO	0	-0.028	-0.023	17.218	0.014	0.014	0.000	0.000	0.000	0.000
444	A	441	VAL	0	-0.015	-0.004	15.332	-0.066	-0.066	0.000	0.000	0.000	0.000
445	A	442	THR	0	-0.009	-0.021	17.782	0.064	0.064	0.000	0.000	0.000	0.000
446	A	443	VAL	0	0.009	-0.006	18.273	-0.028	-0.028	0.000	0.000	0.000	0.000
447	A	444	VAL	0	-0.002	0.020	20.473	0.020	0.020	0.000	0.000	0.000	0.000
448	A	445	THR	0	0.002	-0.002	22.648	0.025	0.025	0.000	0.000	0.000	0.000
449	A	446	TYR	0	0.042	-0.029	25.513	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	447	LEU	0	0.036	-0.012	28.062	0.005	0.005	0.000	0.000	0.000	0.000
451	A	448	MET	0	-0.012	0.016	31.141	0.001	0.001	0.000	0.000	0.000	0.000
452	A	449	SER	0	-0.020	-0.037	28.404	0.014	0.014	0.000	0.000	0.000	0.000
453	A	450	THR	0	0.014	-0.001	30.606	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	451	PRO	0	0.010	0.006	33.022	0.007	0.007	0.000	0.000	0.000	0.000
455	A	452	ASP	-1	-0.830	-0.900	34.187	-0.032	-0.032	0.000	0.000	0.000	0.000
456	A	453	ARG	1	0.833	0.924	33.147	0.025	0.025	0.000	0.000	0.000	0.000
457	A	454	CYS	0	-0.100	0.020	27.911	0.008	0.008	0.000	0.000	0.000	0.000
458	A	455	LYS	1	0.983	0.991	26.384	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	456	VAL	0	0.012	-0.004	22.460	0.006	0.006	0.000	0.000	0.000	0.000
460	A	457	GLY	0	0.003	-0.013	24.771	-0.018	-0.018	0.000	0.000	0.000	0.000
461	A	458	ASP	-1	-0.892	-0.947	27.277	-0.069	-0.069	0.000	0.000	0.000	0.000
462	A	459	ILE	0	-0.061	-0.027	20.819	0.000	0.000	0.000	0.000	0.000	0.000
463	A	460	VAL	0	-0.071	-0.006	21.488	-0.023	-0.023	0.000	0.000	0.000	0.000
464	A	461	ASP	-1	-0.780	-0.899	20.180	-0.279	-0.279	0.000	0.000	0.000	0.000
465	A	462	VAL	0	-0.005	-0.027	23.096	0.005	0.005	0.000	0.000	0.000	0.000
466	A	463	LEU	0	0.016	0.023	24.145	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	464	CYS	0	-0.033	-0.003	23.575	-0.012	-0.012	0.000	0.000	0.000	0.000
468	A	465	LEU	0	-0.028	-0.013	25.659	0.010	0.010	0.000	0.000	0.000	0.000
469	A	466	ASN	0	0.030	0.014	24.642	-0.021	-0.021	0.000	0.000	0.000	0.000
470	A	467	ARG	1	0.798	0.885	28.722	0.121	0.121	0.000	0.000	0.000	0.000
471	A	468	TYR	0	-0.011	-0.047	28.934	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	469	TYR	0	-0.001	-0.046	35.017	0.010	0.010	0.000	0.000	0.000	0.000
473	A	470	GLY	0	0.073	0.027	38.376	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	471	TRP	0	-0.059	-0.006	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	472	TYR	0	0.011	-0.004	32.125	0.007	0.007	0.000	0.000	0.000	0.000
476	A	473	VAL	0	0.019	0.020	37.116	0.007	0.007	0.000	0.000	0.000	0.000
477	A	474	ALA	0	0.048	0.025	39.617	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	475	GLY	0	-0.010	0.015	42.455	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	476	GLY	0	-0.013	-0.025	43.000	0.004	0.004	0.000	0.000	0.000	0.000
480	A	477	ASP	-1	-0.916	-0.955	45.465	-0.047	-0.047	0.000	0.000	0.000	0.000
481	A	478	LEU	0	0.049	-0.002	43.163	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	479	GLU	-1	-0.892	-0.948	45.322	-0.065	-0.065	0.000	0.000	0.000	0.000
483	A	480	GLU	-1	-0.820	-0.873	45.047	-0.046	-0.046	0.000	0.000	0.000	0.000
484	A	481	ALA	0	-0.032	-0.026	41.392	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	482	LYS	1	0.826	0.925	41.794	0.069	0.069	0.000	0.000	0.000	0.000
486	A	483	ARG	1	0.831	0.905	43.212	0.045	0.045	0.000	0.000	0.000	0.000
487	A	484	MET	0	-0.019	-0.011	40.407	0.000	0.000	0.000	0.000	0.000	0.000
488	A	485	LEU	0	0.008	0.015	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	486	GLU	-1	-0.904	-0.970	38.940	-0.084	-0.084	0.000	0.000	0.000	0.000
490	A	487	ASP	-1	-0.921	-0.966	40.999	-0.055	-0.055	0.000	0.000	0.000	0.000
491	A	488	GLU	-1	-0.777	-0.828	33.523	-0.088	-0.088	0.000	0.000	0.000	0.000
492	A	489	LEU	0	-0.021	-0.027	34.692	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	490	LYS	1	0.925	0.971	36.959	0.064	0.064	0.000	0.000	0.000	0.000
494	A	491	GLY	0	0.013	0.008	37.856	0.002	0.002	0.000	0.000	0.000	0.000
495	A	492	TRP	0	-0.020	-0.033	29.914	0.002	0.002	0.000	0.000	0.000	0.000
496	A	493	GLU	-1	-0.928	-0.970	34.240	-0.106	-0.106	0.000	0.000	0.000	0.000
497	A	494	GLU	-1	-0.983	-0.977	36.263	-0.053	-0.053	0.000	0.000	0.000	0.000
498	A	495	ARG	1	0.766	0.872	30.041	0.055	0.055	0.000	0.000	0.000	0.000
499	A	496	CYS	0	-0.045	-0.022	30.627	0.002	0.002	0.000	0.000	0.000	0.000
500	A	497	PRO	0	0.017	0.021	32.679	-0.011	-0.011	0.000	0.000	0.000	0.000
501	A	498	LYS	1	0.895	0.935	31.349	0.105	0.105	0.000	0.000	0.000	0.000
502	A	499	THR	0	0.029	0.020	27.061	-0.010	-0.010	0.000	0.000	0.000	0.000
503	A	500	PRO	0	-0.025	0.003	27.347	0.009	0.009	0.000	0.000	0.000	0.000
504	A	501	ILE	0	0.027	0.013	28.477	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	502	MET	0	-0.009	0.011	25.786	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	503	PHE	0	0.009	0.010	28.770	0.007	0.007	0.000	0.000	0.000	0.000
507	A	504	THR	0	-0.001	-0.018	23.707	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	505	GLU	-1	-0.847	-0.911	25.190	-0.194	-0.194	0.000	0.000	0.000	0.000
509	A	506	TYR	0	0.026	-0.017	28.687	0.011	0.011	0.000	0.000	0.000	0.000
510	A	507	GLY	0	0.041	0.012	32.431	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	508	ALA	0	0.006	-0.001	34.479	0.009	0.009	0.000	0.000	0.000	0.000
512	A	509	ASP	-1	-0.858	-0.903	35.193	-0.102	-0.102	0.000	0.000	0.000	0.000
513	A	510	THR	0	-0.012	-0.010	37.179	0.008	0.008	0.000	0.000	0.000	0.000
514	A	511	VAL	0	-0.015	-0.003	38.737	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	512	ALA	0	0.023	0.008	40.441	0.002	0.002	0.000	0.000	0.000	0.000
516	A	513	GLY	0	-0.027	-0.010	42.140	0.003	0.003	0.000	0.000	0.000	0.000
517	A	514	LEU	0	-0.047	-0.011	44.082	0.005	0.005	0.000	0.000	0.000	0.000
518	A	515	HIS	1	0.810	0.870	46.213	0.073	0.073	0.000	0.000	0.000	0.000
519	A	516	ASP	-1	-0.856	-0.933	48.921	-0.051	-0.051	0.000	0.000	0.000	0.000
520	A	517	THR	0	-0.074	-0.025	50.933	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	518	VAL	0	-0.010	0.000	52.834	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	519	PRO	0	0.002	0.000	47.399	0.001	0.001	0.000	0.000	0.000	0.000
523	A	520	VAL	0	0.064	0.049	47.123	0.003	0.003	0.000	0.000	0.000	0.000
524	A	521	MET	0	-0.025	0.001	41.153	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	522	PHE	0	0.025	-0.005	38.955	0.003	0.003	0.000	0.000	0.000	0.000
526	A	523	THR	0	-0.024	-0.021	42.529	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	524	GLU	-1	-0.789	-0.928	42.726	-0.100	-0.100	0.000	0.000	0.000	0.000
528	A	525	GLU	-1	-0.755	-0.877	43.705	-0.080	-0.080	0.000	0.000	0.000	0.000
529	A	526	TYR	0	-0.011	-0.033	41.429	0.000	0.000	0.000	0.000	0.000	0.000
530	A	527	GLN	0	0.025	0.011	36.533	0.001	0.001	0.000	0.000	0.000	0.000
531	A	528	VAL	0	-0.021	-0.018	40.666	-0.006	-0.006	0.000	0.000	0.000	0.000
532	A	529	GLU	-1	-0.925	-0.968	42.871	-0.082	-0.082	0.000	0.000	0.000	0.000
533	A	530	TYR	0	-0.044	-0.006	35.276	0.003	0.003	0.000	0.000	0.000	0.000
534	A	531	TYR	0	-0.017	-0.030	33.673	0.001	0.001	0.000	0.000	0.000	0.000
535	A	532	LYS	1	0.946	0.988	39.622	0.084	0.084	0.000	0.000	0.000	0.000
536	A	533	ALA	0	-0.011	-0.005	42.786	0.000	0.000	0.000	0.000	0.000	0.000
537	A	534	ASN	0	-0.008	-0.025	37.554	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	535	HIS	0	0.081	0.034	37.086	-0.008	-0.008	0.000	0.000	0.000	0.000
539	A	536	GLU	-1	-0.935	-0.946	39.812	-0.081	-0.081	0.000	0.000	0.000	0.000
540	A	537	VAL	0	-0.032	-0.013	39.874	0.002	0.002	0.000	0.000	0.000	0.000
541	A	538	MET	0	-0.020	0.014	34.377	0.001	0.001	0.000	0.000	0.000	0.000
542	A	539	ASP	-1	-0.803	-0.877	38.168	-0.132	-0.132	0.000	0.000	0.000	0.000
543	A	540	LYS	1	0.875	0.940	40.139	0.081	0.081	0.000	0.000	0.000	0.000
544	A	541	CYS	0	-0.036	0.020	36.889	0.002	0.002	0.000	0.000	0.000	0.000
545	A	542	LYS	1	0.942	0.949	37.449	0.084	0.084	0.000	0.000	0.000	0.000
546	A	543	ASN	0	0.043	0.023	33.302	-0.009	-0.009	0.000	0.000	0.000	0.000
547	A	544	PHE	0	-0.010	0.000	32.560	-0.011	-0.011	0.000	0.000	0.000	0.000
548	A	545	VAL	0	0.017	-0.013	28.369	0.002	0.002	0.000	0.000	0.000	0.000
549	A	546	GLY	0	0.015	-0.006	29.548	-0.015	-0.015	0.000	0.000	0.000	0.000
550	A	547	GLU	-1	-0.754	-0.814	30.604	-0.150	-0.150	0.000	0.000	0.000	0.000
551	A	548	GLN	0	-0.026	-0.022	24.114	-0.009	-0.009	0.000	0.000	0.000	0.000
552	A	549	VAL	0	-0.007	0.002	28.980	0.009	0.009	0.000	0.000	0.000	0.000
553	A	550	TRP	0	-0.030	0.006	23.769	-0.027	-0.027	0.000	0.000	0.000	0.000
554	A	551	ASN	0	0.064	0.011	25.629	0.012	0.012	0.000	0.000	0.000	0.000
555	A	552	PHE	0	0.000	-0.001	27.715	0.009	0.009	0.000	0.000	0.000	0.000
556	A	553	ALA	0	-0.064	-0.045	29.210	0.011	0.011	0.000	0.000	0.000	0.000
557	A	554	ASP	-1	-0.818	-0.896	29.793	-0.132	-0.132	0.000	0.000	0.000	0.000
558	A	555	PHE	0	-0.022	-0.006	26.794	-0.010	-0.010	0.000	0.000	0.000	0.000
559	A	556	ALA	0	0.004	0.014	27.714	0.016	0.016	0.000	0.000	0.000	0.000
560	A	557	THR	0	0.000	-0.021	27.238	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	558	SER	0	0.023	0.014	27.470	0.002	0.002	0.000	0.000	0.000	0.000
562	A	559	GLN	0	-0.011	-0.010	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	560	GLY	0	0.072	0.022	33.156	0.006	0.006	0.000	0.000	0.000	0.000
564	A	561	ILE	0	-0.015	-0.009	35.358	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	562	ILE	0	0.023	0.023	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	563	ARG	1	0.826	0.918	30.963	0.077	0.077	0.000	0.000	0.000	0.000
567	A	564	VAL	0	0.039	0.029	35.197	0.005	0.005	0.000	0.000	0.000	0.000
568	A	565	GLN	0	-0.013	-0.009	35.495	-0.007	-0.007	0.000	0.000	0.000	0.000
569	A	566	GLY	0	0.023	0.008	31.760	-0.008	-0.008	0.000	0.000	0.000	0.000
570	A	567	ASN	0	-0.045	-0.017	29.937	0.006	0.006	0.000	0.000	0.000	0.000
571	A	568	LYS	1	0.909	0.955	32.033	0.092	0.092	0.000	0.000	0.000	0.000
572	A	569	LYS	1	0.827	0.916	31.934	0.109	0.109	0.000	0.000	0.000	0.000
573	A	570	GLY	0	-0.009	0.030	32.215	-0.008	-0.008	0.000	0.000	0.000	0.000
574	A	571	ILE	0	0.021	0.013	32.926	0.012	0.012	0.000	0.000	0.000	0.000
575	A	572	PHE	0	-0.022	-0.018	32.518	0.010	0.010	0.000	0.000	0.000	0.000
576	A	573	THR	0	0.016	-0.002	34.049	-0.004	-0.004	0.000	0.000	0.000	0.000
577	A	574	ARG	1	0.886	0.945	28.058	0.141	0.141	0.000	0.000	0.000	0.000
578	A	575	GLU	-1	-0.899	-0.953	32.054	-0.135	-0.135	0.000	0.000	0.000	0.000
579	A	576	ARG	1	0.725	0.839	27.030	0.226	0.226	0.000	0.000	0.000	0.000
580	A	577	LYS	1	0.914	0.963	34.229	0.130	0.130	0.000	0.000	0.000	0.000
581	A	578	PRO	0	0.005	0.016	37.346	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	579	LYS	1	0.837	0.910	36.038	0.132	0.132	0.000	0.000	0.000	0.000
583	A	580	MET	0	-0.031	-0.029	40.392	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	581	ILE	0	-0.006	0.013	37.622	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	582	ALA	0	0.006	0.006	37.761	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	583	HIS	0	-0.008	-0.020	38.689	-0.007	-0.007	0.000	0.000	0.000	0.000
587	A	584	SER	0	-0.015	0.007	41.623	0.000	0.000	0.000	0.000	0.000	0.000
588	A	585	LEU	0	0.033	0.005	35.111	0.001	0.001	0.000	0.000	0.000	0.000
589	A	586	ARG	1	0.904	0.978	38.469	0.141	0.141	0.000	0.000	0.000	0.000
590	A	587	GLU	-1	-0.959	-0.949	39.397	-0.118	-0.118	0.000	0.000	0.000	0.000
591	A	588	ARG	1	0.748	0.846	37.168	0.141	0.141	0.000	0.000	0.000	0.000
592	A	589	TRP	0	-0.018	-0.052	32.444	-0.006	-0.006	0.000	0.000	0.000	0.000
593	A	590	THR	0	-0.080	-0.062	37.549	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	591	ASN	0	-0.062	-0.025	39.471	0.003	0.003	0.000	0.000	0.000	0.000
595	A	592	ILE	0	-0.042	-0.003	36.174	0.004	0.004	0.000	0.000	0.000	0.000
596	A	593	PRO	0	-0.036	-0.003	37.065	-0.008	-0.008	0.000	0.000	0.000	0.000
597	A	594	GLU	-1	-0.782	-0.896	31.435	-0.223	-0.223	0.000	0.000	0.000	0.000
598	A	595	PHE	0	0.013	-0.003	29.679	-0.003	-0.003	0.000	0.000	0.000	0.000
599	A	596	GLY	0	-0.040	-0.021	34.581	0.011	0.011	0.000	0.000	0.000	0.000
600	A	597	TYR	0	-0.056	-0.042	36.179	0.012	0.012	0.000	0.000	0.000	0.000
601	A	598	LYS	1	0.854	0.952	35.363	0.152	0.152	0.000	0.000	0.000	0.000
602	A	599	LYS	1	0.934	0.970	36.265	0.128	0.128	0.000	0.000	0.000	0.000

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