FMO DATABASE

FMODB ID: 5J9MZ

Calculation Name: 4LOG-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LOG

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	553
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10960364.953192
FMO2-HF: Nuclear repulsion	10746783.582219
FMO2-HF: Total energy	-213581.370973
FMO2-MP2: Total energy	-214210.84784

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
27.079	26.516	20.323	-11.154	-8.604	0.086

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.850 / q_NPA : -0.926

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	GLY	0	0.045	0.025	3.866	-10.598	-7.659	-0.032	-1.520	-1.387	-0.001
4	A	8	LYS	1	0.701	0.810	1.817	-105.740	-111.259	20.256	-8.828	-5.909	0.083
5	A	9	LEU	0	0.004	0.009	4.462	0.153	0.102	-0.001	-0.021	0.073	0.000
6	A	10	VAL	0	0.020	0.020	3.300	-5.561	-4.492	0.093	-0.409	-0.753	0.003
7	A	11	ILE	0	-0.009	-0.007	5.946	-3.505	-3.505	0.000	0.000	0.000	0.000
8	A	12	TRP	0	-0.056	-0.040	8.732	-1.891	-1.891	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.018	-0.003	11.837	-1.219	-1.219	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.016	-0.005	15.581	0.583	0.583	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.021	0.003	18.616	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.848	-0.921	20.370	12.929	12.929	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.861	0.944	20.224	-13.160	-13.160	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.038	0.033	21.176	0.297	0.297	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.018	-0.014	16.372	0.280	0.280	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.036	-0.035	16.805	1.575	1.575	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.043	0.020	18.801	0.299	0.299	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.005	0.000	14.828	0.102	0.102	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.035	0.015	14.708	1.015	1.015	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.872	-0.899	15.698	17.420	17.420	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.001	0.010	17.146	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.012	0.000	13.812	0.343	0.343	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.791	0.853	14.209	-18.150	-18.150	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.804	0.895	15.936	-15.201	-15.201	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.068	0.034	10.971	-0.320	-0.320	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.776	-0.845	11.623	28.475	28.475	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.856	0.923	13.694	-16.999	-16.999	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.799	-0.861	17.325	15.029	15.029	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.028	-0.026	13.501	0.049	0.049	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.039	-0.006	13.050	0.256	0.256	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.024	-0.004	8.193	2.672	2.672	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.803	0.876	7.324	-32.393	-32.393	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.017	0.018	7.670	3.479	3.479	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.056	-0.019	6.633	-2.740	-2.740	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.009	-0.010	8.651	1.013	1.013	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.905	-0.936	8.656	33.572	33.572	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.018	-0.014	11.980	-0.586	-0.586	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.019	-0.004	12.229	-1.312	-1.312	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.807	-0.913	15.013	17.156	17.156	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.834	0.918	18.427	-15.423	-15.423	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.036	0.033	13.852	0.546	0.546	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.779	-0.903	15.656	16.286	16.286	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.895	-0.940	18.290	13.458	13.458	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.843	0.925	13.361	-19.389	-19.389	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.075	0.035	10.194	0.696	0.696	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.045	-0.037	12.839	0.508	0.508	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.113	-0.043	13.969	-0.794	-0.794	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.020	0.015	8.537	-0.436	-0.436	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.063	0.038	9.711	0.539	0.539	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.078	-0.036	10.648	-0.719	-0.719	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.105	-0.052	11.666	-0.674	-0.674	0.000	0.000	0.000	0.000
52	A	56	GLY	0	-0.028	-0.021	8.990	-1.037	-1.037	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.879	-0.927	5.338	41.866	41.866	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.008	-0.018	5.301	-3.950	-3.950	0.000	0.000	0.000	0.000
55	A	59	PRO	0	-0.043	-0.001	4.854	4.779	4.954	-0.001	-0.003	-0.170	0.000
56	A	60	ASP	-1	-0.706	-0.831	4.995	43.125	43.190	-0.001	-0.003	-0.060	0.000
57	A	61	ILE	0	-0.048	-0.014	7.557	-3.661	-3.661	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.009	0.016	11.071	1.123	1.123	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.006	-0.006	13.259	-1.373	-1.373	0.000	0.000	0.000	0.000
60	A	64	TRP	0	-0.006	-0.012	16.756	0.127	0.127	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.032	0.029	19.753	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	66	HIS	0	-0.003	-0.013	22.065	0.636	0.636	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.868	-0.935	23.460	12.285	12.285	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.874	0.921	20.012	-14.091	-14.091	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.012	-0.005	16.990	0.385	0.385	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.043	0.033	20.272	0.184	0.184	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.016	-0.008	22.359	-0.159	-0.159	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.017	-0.029	16.197	0.238	0.238	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.016	0.017	18.298	0.324	0.324	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.071	-0.037	19.951	-0.427	-0.427	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.048	-0.028	18.749	-0.544	-0.544	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.023	-0.004	17.844	0.447	0.447	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.006	0.008	13.919	0.622	0.622	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.053	-0.013	13.159	1.369	1.369	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.013	-0.015	13.430	-0.776	-0.776	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.831	-0.891	15.465	12.401	12.401	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.056	-0.012	16.701	0.529	0.529	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.005	-0.016	18.594	-0.897	-0.897	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.012	0.031	20.938	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.837	-0.911	22.632	12.087	12.087	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.832	0.881	25.481	-9.648	-9.648	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.008	-0.001	28.593	-0.222	-0.222	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.019	0.017	22.902	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	88	GLN	0	-0.012	-0.019	25.930	-0.424	-0.424	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.817	-0.886	27.674	9.372	9.372	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.934	0.989	24.253	-12.562	-12.562	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.028	0.029	24.317	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	92	TYR	0	0.026	0.012	29.008	-0.510	-0.510	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.017	-0.010	30.740	0.239	0.239	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.042	0.015	31.273	0.191	0.191	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.014	-0.019	27.720	0.264	0.264	0.000	0.000	0.000	0.000
92	A	96	TRP	0	0.021	-0.017	22.879	0.570	0.570	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.829	-0.871	27.379	9.797	9.797	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.020	0.017	27.144	0.035	0.035	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.029	-0.001	22.613	0.205	0.205	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.809	0.899	23.435	-9.888	-9.888	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.036	0.005	23.645	-0.281	-0.281	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.009	0.006	25.361	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.028	0.019	27.900	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.803	0.888	22.796	-12.216	-12.216	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.018	0.011	22.711	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.000	-0.005	19.217	0.377	0.377	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.001	-0.001	18.157	0.868	0.868	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.009	-0.044	16.858	-0.656	-0.656	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.020	-0.013	20.553	0.376	0.376	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.019	-0.011	20.015	0.119	0.119	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.034	-0.003	23.475	-0.387	-0.387	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.039	-0.022	26.223	0.113	0.113	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.871	-0.937	27.081	11.144	11.144	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.019	-0.004	30.908	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.037	0.008	34.249	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.007	-0.004	37.245	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.007	-0.002	40.013	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	118	ILE	0	0.004	0.008	38.818	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.011	-0.014	43.317	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.063	0.026	46.445	0.050	0.050	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.916	0.945	46.675	-6.933	-6.933	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.853	-0.922	50.969	6.173	6.173	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.104	-0.049	52.094	-0.145	-0.145	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.000	-0.007	51.321	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.006	0.016	52.097	0.132	0.132	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.073	-0.043	52.892	0.013	0.013	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.005	0.002	49.027	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.014	0.024	51.450	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.848	0.910	47.757	-6.535	-6.535	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.072	-0.017	51.382	0.042	0.042	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.033	-0.019	45.887	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.841	-0.952	52.366	5.876	5.876	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.830	-0.889	55.083	5.721	5.721	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.005	-0.002	50.852	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	135	PRO	0	-0.010	-0.009	55.155	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.033	-0.014	57.792	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.050	0.027	54.301	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.758	-0.864	55.709	5.748	5.748	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.935	0.972	57.438	-4.980	-4.980	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.962	-0.973	60.249	5.211	5.211	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.023	0.005	54.659	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.805	0.886	55.604	-5.756	-5.756	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.024	0.002	59.729	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.876	0.948	59.778	-5.247	-5.247	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.007	-0.004	59.369	0.037	0.037	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.827	0.914	54.000	-5.817	-5.817	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.033	0.009	52.283	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.038	0.014	52.880	0.075	0.075	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.022	-0.012	46.479	0.093	0.093	0.000	0.000	0.000	0.000
146	A	150	MET	0	0.005	0.011	47.435	-0.119	-0.119	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.034	0.005	42.673	0.102	0.102	0.000	0.000	0.000	0.000
148	A	152	ASN	0	0.041	0.016	38.177	-0.260	-0.260	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.001	-0.010	41.903	0.073	0.073	0.000	0.000	0.000	0.000
150	A	154	GLN	0	-0.042	-0.033	40.759	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.817	-0.888	36.333	8.799	8.799	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.012	0.021	37.586	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	157	TYR	0	-0.034	-0.015	32.754	-0.119	-0.119	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.026	-0.006	35.516	0.015	0.015	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.025	-0.006	39.530	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	160	TRP	0	-0.012	-0.020	38.957	-0.267	-0.267	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.006	0.005	39.818	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.007	0.015	42.159	-0.108	-0.108	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.049	-0.018	43.672	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.076	0.033	41.786	-0.114	-0.114	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.006	0.018	43.852	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.866	-0.930	46.225	6.047	6.047	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.014	-0.001	46.682	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.037	0.003	44.339	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.096	-0.081	39.664	0.005	0.005	0.000	0.000	0.000	0.000
166	A	170	ALA	0	-0.030	-0.018	36.163	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	171	PHE	0	-0.002	-0.018	34.666	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	172	LYS	1	0.838	0.919	37.264	-7.437	-7.437	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.058	-0.044	31.812	0.175	0.175	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.828	-0.916	36.048	7.266	7.266	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.039	-0.012	36.264	0.098	0.098	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.014	-0.003	32.298	0.149	0.149	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.842	0.914	27.579	-10.166	-10.166	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.007	-0.003	30.368	-0.135	-0.135	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.863	-0.916	34.243	8.020	8.020	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.021	-0.019	33.479	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.770	0.861	36.599	-8.027	-8.027	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.850	-0.879	39.936	7.023	7.023	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.055	0.013	39.586	0.205	0.205	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.032	0.033	41.495	-0.204	-0.204	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.034	-0.028	41.403	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.821	-0.915	44.122	6.210	6.210	0.000	0.000	0.000	0.000
183	A	187	ASN	0	-0.008	0.007	45.506	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.002	-0.016	48.898	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.048	0.014	49.775	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.016	0.022	46.413	0.020	0.020	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.850	0.915	47.953	-6.002	-6.002	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.046	0.000	51.242	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.047	0.015	48.827	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.008	-0.001	47.158	0.008	0.008	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.021	-0.030	49.550	-0.083	-0.083	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.010	-0.001	51.958	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.001	-0.003	46.313	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.039	0.018	50.591	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.793	-0.885	52.665	5.434	5.434	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.040	-0.012	51.079	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.033	-0.005	49.955	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.813	0.895	54.376	-5.494	-5.494	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.046	-0.028	57.685	-0.120	-0.120	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.769	0.872	55.111	-5.828	-5.828	0.000	0.000	0.000	0.000
201	A	205	HIS	0	-0.021	-0.008	55.306	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	206	MET	0	0.017	0.024	49.192	0.117	0.117	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.031	-0.034	50.838	-0.225	-0.225	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.076	0.056	49.341	0.141	0.141	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.832	-0.899	47.772	6.410	6.410	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.083	-0.043	45.263	0.071	0.071	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.727	-0.835	41.064	7.761	7.761	0.000	0.000	0.000	0.000
208	A	212	TYR	0	-0.077	-0.052	36.164	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.041	-0.040	39.790	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.010	-0.015	41.061	-0.116	-0.116	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.017	0.005	42.774	-0.131	-0.131	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.823	-0.895	37.586	8.481	8.481	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.002	-0.001	42.111	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	218	ALA	0	-0.002	0.001	44.426	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.027	-0.016	43.373	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	220	ASN	0	0.046	0.005	40.147	-0.140	-0.140	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.782	0.894	44.669	-6.594	-6.594	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.001	0.015	48.154	-0.125	-0.125	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.859	-0.930	49.936	6.173	6.173	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.043	-0.019	48.539	-0.089	-0.089	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.007	-0.003	49.796	0.070	0.070	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.020	-0.012	47.391	0.075	0.075	0.000	0.000	0.000	0.000
223	A	227	THR	0	0.010	-0.023	42.265	0.027	0.027	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.008	0.002	40.682	0.012	0.012	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.043	-0.001	36.831	0.256	0.256	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.067	0.026	34.411	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.016	-0.001	31.421	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	232	TRP	0	0.016	0.020	30.530	0.004	0.004	0.000	0.000	0.000	0.000
229	A	233	ALA	0	0.007	0.008	32.113	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	234	TRP	0	-0.008	0.000	34.380	-0.182	-0.182	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.063	0.023	32.851	-0.129	-0.129	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.049	-0.015	35.131	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.007	0.011	36.809	-0.222	-0.222	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.847	-0.883	37.669	8.034	8.034	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.048	-0.020	37.289	-0.098	-0.098	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.043	-0.022	40.069	-0.172	-0.172	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.789	0.849	40.874	-7.741	-7.741	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.039	0.039	45.409	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.039	-0.012	45.777	0.307	0.307	0.000	0.000	0.000	0.000
240	A	244	TYR	0	-0.041	-0.032	38.973	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.028	-0.014	43.840	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.003	0.004	39.449	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.029	-0.011	42.728	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.022	0.016	43.035	0.100	0.100	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.016	-0.027	41.103	-0.194	-0.194	0.000	0.000	0.000	0.000
246	A	250	PRO	0	-0.004	0.015	44.992	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.007	-0.004	47.522	0.125	0.125	0.000	0.000	0.000	0.000
248	A	252	PHE	0	-0.010	0.004	49.593	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.928	0.963	51.163	-5.965	-5.965	0.000	0.000	0.000	0.000
250	A	254	GLY	0	-0.038	-0.012	53.013	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	255	GLN	0	0.017	-0.002	47.781	0.218	0.218	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.007	0.003	44.902	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	257	SER	0	0.008	-0.011	43.848	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.798	0.893	40.721	-7.001	-7.001	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.008	0.001	37.131	0.044	0.044	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.018	0.021	33.379	0.056	0.056	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.025	-0.004	30.853	0.141	0.141	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.022	0.009	28.702	0.122	0.122	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.018	-0.024	25.011	-0.107	-0.107	0.000	0.000	0.000	0.000
260	A	264	LEU	0	0.003	0.021	20.692	0.451	0.451	0.000	0.000	0.000	0.000
261	A	265	SER	0	0.020	-0.005	21.084	-0.117	-0.117	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.030	0.007	16.236	0.514	0.514	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.038	0.024	15.789	-0.568	-0.568	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.001	0.000	11.221	1.334	1.334	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.002	-0.001	7.572	-3.740	-3.740	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.008	-0.011	10.510	0.643	0.643	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.015	0.007	8.003	-0.600	-0.600	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.054	-0.035	5.969	0.886	0.886	0.000	0.000	0.000	0.000
269	A	273	PRO	0	0.003	0.009	4.045	-4.031	-3.874	0.000	-0.038	-0.119	0.000
270	A	274	ASN	0	-0.031	-0.038	3.428	-4.323	-3.721	0.009	-0.332	-0.279	0.001
271	A	275	LYS	1	0.815	0.882	7.642	-24.065	-24.065	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.904	-0.946	11.043	17.167	17.167	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.012	0.007	7.941	-0.868	-0.868	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.012	0.002	9.880	-0.573	-0.573	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.859	0.933	11.561	-15.520	-15.520	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.881	-0.938	14.579	15.356	15.356	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.010	-0.007	12.810	-0.718	-0.718	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.013	-0.008	14.477	-0.922	-0.922	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.805	-0.907	17.048	13.477	13.477	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.081	-0.059	18.827	-1.472	-1.472	0.000	0.000	0.000	0.000
281	A	285	TYR	0	-0.052	-0.046	17.234	0.010	0.010	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.016	0.005	17.072	-0.628	-0.628	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.044	-0.021	19.523	-0.707	-0.707	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.031	-0.029	22.375	-0.564	-0.564	0.000	0.000	0.000	0.000
285	A	289	ASP	-1	-0.735	-0.854	24.625	10.928	10.928	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.890	-0.957	25.247	11.812	11.812	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.029	-0.004	22.082	0.311	0.311	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.010	-0.010	22.248	0.457	0.457	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.824	-0.880	24.305	11.524	11.524	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.031	-0.019	22.036	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	295	VAL	0	-0.049	-0.017	19.859	0.162	0.162	0.000	0.000	0.000	0.000
292	A	296	ASN	0	0.018	-0.010	22.458	-0.116	-0.116	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.787	0.883	25.930	-12.263	-12.263	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.852	-0.887	21.483	14.258	14.258	0.000	0.000	0.000	0.000
295	A	299	LYS	1	0.824	0.890	22.130	-13.912	-13.912	0.000	0.000	0.000	0.000
296	A	300	PRO	0	-0.006	0.002	25.594	0.253	0.253	0.000	0.000	0.000	0.000
297	A	301	LEU	0	0.002	-0.008	23.125	0.171	0.171	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.040	-0.006	27.184	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.009	0.014	30.792	-0.072	-0.072	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.005	-0.015	27.309	0.459	0.459	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.030	-0.025	26.003	-0.363	-0.363	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.025	-0.006	25.451	-0.231	-0.231	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.844	0.912	28.221	-9.615	-9.615	0.000	0.000	0.000	0.000
304	A	308	SER	0	-0.023	-0.032	30.380	-0.317	-0.317	0.000	0.000	0.000	0.000
305	A	309	TYR	0	0.082	0.042	27.957	-0.064	-0.064	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.811	-0.911	30.933	9.505	9.505	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.995	-1.007	32.806	8.447	8.447	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.971	-0.974	32.886	9.440	9.440	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.009	-0.014	30.132	-0.233	-0.233	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.027	-0.006	34.794	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.917	0.963	37.867	-7.830	-7.830	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.821	-0.891	37.060	8.250	8.250	0.000	0.000	0.000	0.000
313	A	317	PRO	0	-0.005	-0.015	38.847	0.067	0.067	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.819	0.883	36.370	-8.640	-8.640	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.017	0.033	33.085	0.064	0.064	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.035	0.022	36.183	0.057	0.057	0.000	0.000	0.000	0.000
317	A	321	ALA	0	-0.004	-0.001	38.712	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.033	-0.018	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	MET	0	0.031	0.035	31.968	0.010	0.010	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.846	-0.916	36.049	7.248	7.248	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.002	-0.017	38.554	-0.297	-0.297	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.023	-0.003	34.024	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	327	GLN	0	-0.067	-0.050	35.747	-0.182	-0.182	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.800	0.894	37.728	-7.441	-7.441	0.000	0.000	0.000	0.000
325	A	329	GLY	0	0.016	0.016	37.438	-0.200	-0.200	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.833	-0.904	35.794	8.175	8.175	0.000	0.000	0.000	0.000
327	A	331	ILE	0	0.022	0.005	30.080	0.178	0.178	0.000	0.000	0.000	0.000
328	A	332	MET	0	-0.002	0.018	29.815	-0.091	-0.091	0.000	0.000	0.000	0.000
329	A	333	PRO	0	0.047	0.019	29.730	0.359	0.359	0.000	0.000	0.000	0.000
330	A	334	ASN	0	-0.009	0.018	25.274	-0.167	-0.167	0.000	0.000	0.000	0.000
331	A	335	ILE	0	-0.011	-0.020	26.314	0.316	0.316	0.000	0.000	0.000	0.000
332	A	336	PRO	0	0.019	0.004	26.902	-0.103	-0.103	0.000	0.000	0.000	0.000
333	A	337	GLN	0	-0.001	-0.009	28.650	-0.335	-0.335	0.000	0.000	0.000	0.000
334	A	338	MET	0	0.017	0.016	30.258	-0.398	-0.398	0.000	0.000	0.000	0.000
335	A	339	SER	0	-0.046	-0.012	30.230	-0.105	-0.105	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.011	0.019	32.608	-0.210	-0.210	0.000	0.000	0.000	0.000
337	A	341	PHE	0	0.024	0.012	35.355	-0.259	-0.259	0.000	0.000	0.000	0.000
338	A	342	TRP	0	0.011	-0.010	30.991	-0.357	-0.357	0.000	0.000	0.000	0.000
339	A	343	TYR	0	0.006	-0.015	36.170	-0.224	-0.224	0.000	0.000	0.000	0.000
340	A	344	ALA	0	-0.001	0.017	38.088	-0.239	-0.239	0.000	0.000	0.000	0.000
341	A	345	VAL	0	0.027	0.006	39.726	-0.218	-0.218	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.819	0.882	35.579	-8.587	-8.587	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.032	-0.027	40.972	-0.176	-0.176	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.000	0.004	43.781	-0.168	-0.168	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.021	0.006	43.360	-0.192	-0.192	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.013	0.013	44.432	-0.164	-0.164	0.000	0.000	0.000	0.000
347	A	351	ASN	0	-0.022	-0.007	46.411	-0.124	-0.124	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.027	0.018	49.087	-0.138	-0.138	0.000	0.000	0.000	0.000
349	A	353	ALA	0	-0.020	-0.013	48.621	-0.130	-0.130	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.069	-0.057	50.053	-0.122	-0.122	0.000	0.000	0.000	0.000
351	A	355	GLY	0	-0.021	-0.004	52.019	-0.107	-0.107	0.000	0.000	0.000	0.000
352	A	356	ARG	1	0.793	0.913	48.509	-6.556	-6.556	0.000	0.000	0.000	0.000
353	A	357	GLN	0	0.002	0.005	51.849	-0.115	-0.115	0.000	0.000	0.000	0.000
354	A	358	THR	0	-0.034	-0.048	53.885	0.028	0.028	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.051	0.001	51.379	0.107	0.107	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.866	-0.902	51.391	5.950	5.950	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.823	-0.906	51.678	5.789	5.789	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.001	0.020	48.759	0.112	0.112	0.000	0.000	0.000	0.000
359	A	363	LEU	0	-0.003	-0.008	46.155	0.179	0.179	0.000	0.000	0.000	0.000
360	A	364	LYS	1	0.812	0.904	47.355	-6.159	-6.159	0.000	0.000	0.000	0.000
361	A	365	ASP	-1	-0.906	-0.959	47.048	6.423	6.423	0.000	0.000	0.000	0.000
362	A	366	ALA	0	-0.024	-0.006	43.486	0.157	0.157	0.000	0.000	0.000	0.000
363	A	367	GLN	0	-0.047	-0.043	43.006	0.238	0.238	0.000	0.000	0.000	0.000
364	A	368	THR	0	-0.013	-0.013	43.368	0.147	0.147	0.000	0.000	0.000	0.000
365	A	369	ASN	0	-0.052	-0.041	41.275	0.217	0.217	0.000	0.000	0.000	0.000
366	A	370	ALA	0	0.046	0.011	38.770	0.208	0.208	0.000	0.000	0.000	0.000
367	A	371	ALA	0	-0.018	0.010	38.134	0.213	0.213	0.000	0.000	0.000	0.000
368	A	372	ALA	0	0.002	0.009	39.166	-0.068	-0.068	0.000	0.000	0.000	0.000
369	A	1215	GLU	-1	-0.823	-0.886	35.287	8.287	8.287	0.000	0.000	0.000	0.000
370	A	1216	PHE	0	-0.110	-0.080	35.941	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	1217	LEU	0	-0.011	-0.011	35.882	-0.106	-0.106	0.000	0.000	0.000	0.000
372	A	1218	ASP	-1	-0.797	-0.889	30.545	9.432	9.432	0.000	0.000	0.000	0.000
373	A	1219	SER	0	-0.021	-0.045	29.486	0.367	0.367	0.000	0.000	0.000	0.000
374	A	1220	ILE	0	0.059	0.021	31.379	-0.328	-0.328	0.000	0.000	0.000	0.000
375	A	1221	HIS	0	0.009	0.025	28.262	-0.196	-0.196	0.000	0.000	0.000	0.000
376	A	1222	GLU	-1	-0.760	-0.847	30.574	9.663	9.663	0.000	0.000	0.000	0.000
377	A	1223	THR	0	0.017	0.010	34.509	-0.354	-0.354	0.000	0.000	0.000	0.000
378	A	1224	SER	0	-0.034	-0.025	36.067	-0.335	-0.335	0.000	0.000	0.000	0.000
379	A	1225	ALA	0	0.002	-0.001	36.243	-0.225	-0.225	0.000	0.000	0.000	0.000
380	A	1226	ARG	1	0.932	0.981	38.205	-7.425	-7.425	0.000	0.000	0.000	0.000
381	A	1227	LEU	0	-0.003	-0.004	40.709	-0.252	-0.252	0.000	0.000	0.000	0.000
382	A	1228	LEU	0	-0.001	0.007	40.457	-0.208	-0.208	0.000	0.000	0.000	0.000
383	A	1229	PHE	0	-0.002	-0.006	42.309	-0.205	-0.205	0.000	0.000	0.000	0.000
384	A	1230	MET	0	-0.034	-0.029	44.010	-0.190	-0.190	0.000	0.000	0.000	0.000
385	A	1231	ALA	0	0.000	0.018	46.063	-0.186	-0.186	0.000	0.000	0.000	0.000
386	A	1232	VAL	0	0.055	0.018	45.737	-0.163	-0.163	0.000	0.000	0.000	0.000
387	A	1233	LYS	1	0.940	0.973	48.078	-6.322	-6.322	0.000	0.000	0.000	0.000
388	A	1234	TRP	0	-0.014	-0.022	49.942	-0.120	-0.120	0.000	0.000	0.000	0.000
389	A	1235	ALA	0	0.043	0.021	51.601	-0.125	-0.125	0.000	0.000	0.000	0.000
390	A	1236	LYS	1	0.841	0.913	50.993	-6.000	-6.000	0.000	0.000	0.000	0.000
391	A	1237	ASN	0	-0.079	-0.030	54.000	-0.028	-0.028	0.000	0.000	0.000	0.000
392	A	1238	LEU	0	0.012	0.025	56.027	-0.128	-0.128	0.000	0.000	0.000	0.000
393	A	1239	PRO	0	0.016	0.002	58.539	0.004	0.004	0.000	0.000	0.000	0.000
394	A	1240	VAL	0	0.050	0.034	60.784	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	1241	PHE	0	0.052	0.042	52.951	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	1242	SER	0	-0.086	-0.056	58.155	0.010	0.010	0.000	0.000	0.000	0.000
397	A	1243	SER	0	-0.047	-0.036	59.085	-0.038	-0.038	0.000	0.000	0.000	0.000
398	A	1244	LEU	0	0.042	0.043	58.174	-0.048	-0.048	0.000	0.000	0.000	0.000
399	A	1245	PRO	0	0.014	0.006	59.149	0.049	0.049	0.000	0.000	0.000	0.000
400	A	1246	PHE	0	0.012	0.001	51.415	0.070	0.070	0.000	0.000	0.000	0.000
401	A	1247	ARG	1	0.916	0.960	53.602	-5.546	-5.546	0.000	0.000	0.000	0.000
402	A	1248	ASP	-1	-0.723	-0.859	53.602	5.492	5.492	0.000	0.000	0.000	0.000
403	A	1249	GLN	0	-0.027	-0.014	54.114	0.174	0.174	0.000	0.000	0.000	0.000
404	A	1250	VAL	0	-0.005	-0.001	48.495	0.082	0.082	0.000	0.000	0.000	0.000
405	A	1251	ILE	0	0.028	0.005	49.838	0.102	0.102	0.000	0.000	0.000	0.000
406	A	1252	LEU	0	-0.009	0.001	50.802	0.077	0.077	0.000	0.000	0.000	0.000
407	A	1253	LEU	0	-0.057	-0.026	48.227	0.073	0.073	0.000	0.000	0.000	0.000
408	A	1254	GLU	-1	-0.905	-0.974	45.455	6.861	6.861	0.000	0.000	0.000	0.000
409	A	1255	GLU	-1	-0.901	-0.953	46.220	6.562	6.562	0.000	0.000	0.000	0.000
410	A	1256	ALA	0	-0.009	0.006	48.412	0.028	0.028	0.000	0.000	0.000	0.000
411	A	1257	TRP	0	-0.019	-0.007	38.985	0.011	0.011	0.000	0.000	0.000	0.000
412	A	1258	SER	0	0.022	0.004	42.999	0.020	0.020	0.000	0.000	0.000	0.000
413	A	1259	GLU	-1	-0.768	-0.867	44.202	6.292	6.292	0.000	0.000	0.000	0.000
414	A	1260	LEU	0	0.005	0.009	47.566	-0.039	-0.039	0.000	0.000	0.000	0.000
415	A	1261	PHE	0	-0.017	-0.006	39.206	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	1262	LEU	0	0.003	0.006	42.269	0.019	0.019	0.000	0.000	0.000	0.000
417	A	1263	LEU	0	-0.002	-0.002	45.131	-0.039	-0.039	0.000	0.000	0.000	0.000
418	A	1264	GLY	0	-0.001	0.005	46.568	-0.076	-0.076	0.000	0.000	0.000	0.000
419	A	1265	ALA	0	0.004	-0.007	42.245	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	1266	ILE	0	0.002	0.015	44.120	0.038	0.038	0.000	0.000	0.000	0.000
421	A	1267	GLN	0	-0.006	0.004	46.622	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	1268	TRP	0	-0.015	-0.020	39.265	-0.036	-0.036	0.000	0.000	0.000	0.000
423	A	1269	SER	0	-0.040	-0.045	43.322	0.063	0.063	0.000	0.000	0.000	0.000
424	A	1270	LEU	0	-0.006	0.013	45.387	-0.019	-0.019	0.000	0.000	0.000	0.000
425	A	1271	PRO	0	-0.026	-0.007	47.769	-0.044	-0.044	0.000	0.000	0.000	0.000
426	A	1272	LEU	0	0.053	0.028	42.286	-0.047	-0.047	0.000	0.000	0.000	0.000
427	A	1273	ASP	-1	-0.807	-0.900	44.287	6.763	6.763	0.000	0.000	0.000	0.000
428	A	1274	SER	0	-0.036	-0.027	38.712	0.141	0.141	0.000	0.000	0.000	0.000
429	A	1275	CYS	0	-0.004	0.022	39.052	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	1276	PRO	0	-0.015	-0.001	36.504	0.214	0.214	0.000	0.000	0.000	0.000
431	A	1277	LEU	0	0.011	-0.005	35.588	0.167	0.167	0.000	0.000	0.000	0.000
432	A	1278	LEU	0	-0.010	0.011	34.716	0.037	0.037	0.000	0.000	0.000	0.000
433	A	1279	ALA	0	0.042	0.012	30.893	0.192	0.192	0.000	0.000	0.000	0.000
434	A	1280	PRO	0	-0.016	0.007	31.009	0.290	0.290	0.000	0.000	0.000	0.000
435	A	1281	PRO	0	-0.003	-0.004	29.519	-0.411	-0.411	0.000	0.000	0.000	0.000
436	A	1293	LEU	0	0.028	0.024	32.292	-0.034	-0.034	0.000	0.000	0.000	0.000
437	A	1294	THR	0	0.019	-0.015	29.599	-0.202	-0.202	0.000	0.000	0.000	0.000
438	A	1295	LEU	0	0.036	0.018	32.999	-0.186	-0.186	0.000	0.000	0.000	0.000
439	A	1296	ALA	0	0.095	0.045	31.977	-0.229	-0.229	0.000	0.000	0.000	0.000
440	A	1297	SER	0	-0.043	0.004	33.975	-0.202	-0.202	0.000	0.000	0.000	0.000
441	A	1298	MET	0	0.020	0.004	35.481	-0.261	-0.261	0.000	0.000	0.000	0.000
442	A	1299	GLU	-1	-0.748	-0.856	35.720	8.537	8.537	0.000	0.000	0.000	0.000
443	A	1300	THR	0	0.025	-0.001	35.744	-0.232	-0.232	0.000	0.000	0.000	0.000
444	A	1301	ARG	1	0.808	0.902	38.476	-7.453	-7.453	0.000	0.000	0.000	0.000
445	A	1302	VAL	0	0.039	0.014	41.267	-0.199	-0.199	0.000	0.000	0.000	0.000
446	A	1303	LEU	0	-0.009	-0.003	39.832	-0.201	-0.201	0.000	0.000	0.000	0.000
447	A	1304	GLN	0	0.014	-0.006	39.971	-0.226	-0.226	0.000	0.000	0.000	0.000
448	A	1305	GLU	-1	-0.826	-0.878	43.734	6.780	6.780	0.000	0.000	0.000	0.000
449	A	1306	THR	0	0.013	0.000	45.552	-0.242	-0.242	0.000	0.000	0.000	0.000
450	A	1307	ILE	0	0.005	0.012	43.255	-0.162	-0.162	0.000	0.000	0.000	0.000
451	A	1308	SER	0	-0.001	-0.010	47.384	-0.158	-0.158	0.000	0.000	0.000	0.000
452	A	1309	ARG	1	0.809	0.904	49.679	-6.226	-6.226	0.000	0.000	0.000	0.000
453	A	1310	PHE	0	0.034	0.006	50.706	-0.142	-0.142	0.000	0.000	0.000	0.000
454	A	1311	ARG	1	0.835	0.909	47.275	-6.692	-6.692	0.000	0.000	0.000	0.000
455	A	1312	ALA	0	-0.025	-0.011	52.757	-0.113	-0.113	0.000	0.000	0.000	0.000
456	A	1313	LEU	0	-0.040	-0.025	55.399	-0.132	-0.132	0.000	0.000	0.000	0.000
457	A	1314	ALA	0	0.018	0.014	56.147	-0.110	-0.110	0.000	0.000	0.000	0.000
458	A	1315	VAL	0	-0.037	-0.003	54.617	-0.100	-0.100	0.000	0.000	0.000	0.000
459	A	1316	ASP	-1	-0.723	-0.835	55.581	5.362	5.362	0.000	0.000	0.000	0.000
460	A	1317	PRO	0	0.003	-0.024	55.280	0.057	0.057	0.000	0.000	0.000	0.000
461	A	1318	THR	0	0.013	0.007	56.422	0.065	0.065	0.000	0.000	0.000	0.000
462	A	1319	GLU	-1	-0.726	-0.828	58.395	5.258	5.258	0.000	0.000	0.000	0.000
463	A	1320	PHE	0	0.050	0.008	50.714	0.038	0.038	0.000	0.000	0.000	0.000
464	A	1321	ALA	0	-0.062	-0.015	54.721	0.073	0.073	0.000	0.000	0.000	0.000
465	A	1322	CYS	0	-0.008	-0.014	56.445	-0.014	-0.014	0.000	0.000	0.000	0.000
466	A	1323	MET	0	-0.025	-0.006	54.125	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	1324	LYS	1	0.905	0.952	50.577	-6.048	-6.048	0.000	0.000	0.000	0.000
468	A	1325	ALA	0	-0.011	0.008	53.864	0.046	0.046	0.000	0.000	0.000	0.000
469	A	1326	LEU	0	-0.013	-0.018	56.880	-0.015	-0.015	0.000	0.000	0.000	0.000
470	A	1327	VAL	0	-0.049	-0.007	50.591	0.020	0.020	0.000	0.000	0.000	0.000
471	A	1328	LEU	0	-0.019	0.000	52.074	0.069	0.069	0.000	0.000	0.000	0.000
472	A	1329	PHE	0	-0.039	-0.031	54.024	0.020	0.020	0.000	0.000	0.000	0.000
473	A	1330	LYS	1	0.893	0.936	51.713	-6.093	-6.093	0.000	0.000	0.000	0.000
474	A	1331	PRO	0	0.044	0.033	56.966	0.056	0.056	0.000	0.000	0.000	0.000
475	A	1332	GLU	-1	-0.881	-0.957	56.816	5.524	5.524	0.000	0.000	0.000	0.000
476	A	1333	THR	0	-0.068	-0.036	52.834	0.084	0.084	0.000	0.000	0.000	0.000
477	A	1334	ARG	1	0.967	0.968	52.964	-5.903	-5.903	0.000	0.000	0.000	0.000
478	A	1335	GLY	0	-0.016	-0.016	53.735	0.110	0.110	0.000	0.000	0.000	0.000
479	A	1336	LEU	0	-0.050	-0.011	55.758	0.001	0.001	0.000	0.000	0.000	0.000
480	A	1337	LYS	1	0.852	0.910	58.029	-5.314	-5.314	0.000	0.000	0.000	0.000
481	A	1338	ASP	-1	-0.877	-0.944	61.016	4.801	4.801	0.000	0.000	0.000	0.000
482	A	1339	PRO	0	0.021	0.015	60.924	0.037	0.037	0.000	0.000	0.000	0.000
483	A	1340	GLU	-1	-0.835	-0.924	62.213	4.794	4.794	0.000	0.000	0.000	0.000
484	A	1341	HIS	0	-0.039	-0.013	63.816	-0.032	-0.032	0.000	0.000	0.000	0.000
485	A	1342	VAL	0	-0.022	-0.012	58.546	0.021	0.021	0.000	0.000	0.000	0.000
486	A	1343	GLU	-1	-0.916	-0.957	61.674	4.878	4.878	0.000	0.000	0.000	0.000
487	A	1344	ALA	0	-0.003	-0.001	63.802	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	1345	LEU	0	-0.054	-0.026	61.358	-0.022	-0.022	0.000	0.000	0.000	0.000
489	A	1346	GLN	0	-0.005	0.004	60.262	0.107	0.107	0.000	0.000	0.000	0.000
490	A	1347	ASP	-1	-0.799	-0.894	62.085	4.882	4.882	0.000	0.000	0.000	0.000
491	A	1348	GLN	0	-0.048	-0.023	65.202	-0.034	-0.034	0.000	0.000	0.000	0.000
492	A	1349	SER	0	-0.025	-0.023	60.798	0.005	0.005	0.000	0.000	0.000	0.000
493	A	1350	GLN	0	-0.057	-0.037	62.925	0.031	0.031	0.000	0.000	0.000	0.000
494	A	1351	VAL	0	-0.031	-0.001	64.404	-0.028	-0.028	0.000	0.000	0.000	0.000
495	A	1352	MET	0	0.000	0.003	62.906	-0.025	-0.025	0.000	0.000	0.000	0.000
496	A	1353	LEU	0	0.014	0.015	59.893	-0.013	-0.013	0.000	0.000	0.000	0.000
497	A	1354	SER	0	-0.028	-0.032	63.729	-0.039	-0.039	0.000	0.000	0.000	0.000
498	A	1355	GLN	0	-0.052	-0.024	66.550	-0.032	-0.032	0.000	0.000	0.000	0.000
499	A	1356	HIS	0	-0.043	-0.046	62.129	-0.107	-0.107	0.000	0.000	0.000	0.000
500	A	1357	SER	0	-0.006	-0.021	63.053	-0.026	-0.026	0.000	0.000	0.000	0.000
501	A	1358	LYS	1	0.913	0.941	65.275	-4.492	-4.492	0.000	0.000	0.000	0.000
502	A	1359	ALA	0	-0.024	0.001	68.663	-0.066	-0.066	0.000	0.000	0.000	0.000
503	A	1360	HIS	0	-0.008	-0.002	65.092	-0.038	-0.038	0.000	0.000	0.000	0.000
504	A	1361	HIS	0	0.006	0.011	62.373	-0.022	-0.022	0.000	0.000	0.000	0.000
505	A	1362	PRO	0	0.024	0.014	67.341	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	1363	SER	0	-0.044	-0.019	69.070	-0.024	-0.024	0.000	0.000	0.000	0.000
507	A	1364	GLN	0	-0.016	0.004	63.765	0.069	0.069	0.000	0.000	0.000	0.000
508	A	1365	PRO	0	0.025	0.009	67.491	0.043	0.043	0.000	0.000	0.000	0.000
509	A	1366	VAL	0	-0.021	-0.013	65.004	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	1367	ARG	1	0.727	0.829	59.685	-5.176	-5.176	0.000	0.000	0.000	0.000
511	A	1368	PHE	0	0.058	0.023	62.233	0.080	0.080	0.000	0.000	0.000	0.000
512	A	1369	GLY	0	0.060	0.031	62.045	0.065	0.065	0.000	0.000	0.000	0.000
513	A	1370	LYS	1	0.897	0.938	59.827	-5.117	-5.117	0.000	0.000	0.000	0.000
514	A	1371	LEU	0	0.038	0.023	57.796	0.115	0.115	0.000	0.000	0.000	0.000
515	A	1372	LEU	0	0.035	0.017	57.013	0.117	0.117	0.000	0.000	0.000	0.000
516	A	1373	LEU	0	-0.024	-0.017	57.004	0.090	0.090	0.000	0.000	0.000	0.000
517	A	1374	LEU	0	-0.050	-0.005	52.937	0.104	0.104	0.000	0.000	0.000	0.000
518	A	1375	LEU	0	0.029	0.020	52.285	0.135	0.135	0.000	0.000	0.000	0.000
519	A	1376	PRO	0	0.014	0.009	51.396	0.122	0.122	0.000	0.000	0.000	0.000
520	A	1377	SER	0	-0.028	-0.034	48.021	0.069	0.069	0.000	0.000	0.000	0.000
521	A	1378	LEU	0	-0.052	-0.013	46.845	0.175	0.175	0.000	0.000	0.000	0.000
522	A	1379	ARG	1	0.836	0.887	45.895	-6.553	-6.553	0.000	0.000	0.000	0.000
523	A	1380	PHE	0	-0.034	-0.002	44.131	0.049	0.049	0.000	0.000	0.000	0.000
524	A	1381	ILE	0	-0.027	0.000	39.549	0.108	0.108	0.000	0.000	0.000	0.000
525	A	1382	THR	0	-0.017	-0.036	40.398	-0.025	-0.025	0.000	0.000	0.000	0.000
526	A	1383	ALA	0	0.049	0.025	40.401	0.142	0.142	0.000	0.000	0.000	0.000
527	A	1384	GLU	-1	-0.773	-0.877	36.835	7.829	7.829	0.000	0.000	0.000	0.000
528	A	1385	ARG	1	0.748	0.837	32.828	-8.768	-8.768	0.000	0.000	0.000	0.000
529	A	1386	ILE	0	0.015	0.005	35.890	0.191	0.191	0.000	0.000	0.000	0.000
530	A	1387	GLU	-1	-0.784	-0.880	34.546	8.639	8.639	0.000	0.000	0.000	0.000
531	A	1388	LEU	0	-0.062	-0.025	30.502	0.272	0.272	0.000	0.000	0.000	0.000
532	A	1389	LEU	0	-0.053	-0.026	32.257	0.206	0.206	0.000	0.000	0.000	0.000
533	A	1390	PHE	0	-0.029	-0.009	32.719	0.159	0.159	0.000	0.000	0.000	0.000
534	A	1391	PHE	0	-0.024	-0.010	33.782	-0.061	-0.061	0.000	0.000	0.000	0.000
535	A	1392	ARG	1	0.871	0.928	29.455	-9.718	-9.718	0.000	0.000	0.000	0.000
536	A	1393	LYS	1	0.898	0.922	27.296	-10.407	-10.407	0.000	0.000	0.000	0.000
537	A	1394	THR	0	0.017	0.014	29.790	0.070	0.070	0.000	0.000	0.000	0.000
538	A	1395	ILE	0	-0.047	-0.026	28.407	0.064	0.064	0.000	0.000	0.000	0.000
539	A	1396	GLY	0	0.001	0.007	32.206	-0.140	-0.140	0.000	0.000	0.000	0.000
540	A	1397	ASN	0	-0.076	-0.045	35.572	-0.221	-0.221	0.000	0.000	0.000	0.000
541	A	1398	THR	0	0.049	0.023	36.784	0.096	0.096	0.000	0.000	0.000	0.000
542	A	1399	PRO	0	-0.014	-0.007	36.836	-0.089	-0.089	0.000	0.000	0.000	0.000
543	A	1400	MET	0	-0.023	0.003	38.966	-0.027	-0.027	0.000	0.000	0.000	0.000
544	A	1401	GLU	-1	-0.762	-0.865	40.704	7.499	7.499	0.000	0.000	0.000	0.000
545	A	1402	LYS	1	0.834	0.908	35.121	-8.420	-8.420	0.000	0.000	0.000	0.000
546	A	1403	LEU	0	-0.014	-0.004	39.511	-0.011	-0.011	0.000	0.000	0.000	0.000
547	A	1404	LEU	0	0.015	-0.004	41.345	-0.099	-0.099	0.000	0.000	0.000	0.000
548	A	1405	SER	0	0.048	0.032	40.942	-0.091	-0.091	0.000	0.000	0.000	0.000
549	A	1406	ASP	-1	-0.846	-0.920	37.696	8.081	8.081	0.000	0.000	0.000	0.000
550	A	1407	MET	0	-0.032	-0.018	41.313	-0.067	-0.067	0.000	0.000	0.000	0.000
551	A	1408	PHE	0	-0.055	-0.020	44.700	-0.139	-0.139	0.000	0.000	0.000	0.000
552	A	1409	LYS	1	0.793	0.893	39.589	-7.632	-7.632	0.000	0.000	0.000	0.000
553	A	1410	ASN	0	-0.048	-0.008	40.479	0.111	0.111	0.000	0.000	0.000	0.000

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