FMO DATABASE

FMODB ID: QYNQY

Calculation Name: 4O2X-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4O2X

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8226667.641811
FMO2-HF: Nuclear repulsion	8052917.642303
FMO2-HF: Total energy	-173749.999508
FMO2-MP2: Total energy	-174266.166199

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.
63.74	52.012	6.587	14.484	-9.343	0.009

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 : -1.020 / q_NPA : -0.990

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	LYS	1	0.894	0.922	2.180	-37.759	-55.091	0.923	19.153	-2.744	-0.007
4	A	8	LEU	0	0.022	0.013	3.395	3.684	4.381	0.036	-0.359	-0.374	-0.003
5	A	9	VAL	0	-0.025	-0.019	4.605	-4.971	-4.830	-0.001	-0.008	-0.132	0.000
6	A	10	ILE	0	0.010	0.007	7.075	-0.501	-0.501	0.000	0.000	0.000	0.000
7	A	11	TRP	0	-0.027	-0.025	10.291	-1.717	-1.717	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.012	0.004	12.870	-0.931	-0.931	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.017	-0.011	16.537	0.139	0.139	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.015	-0.002	19.711	0.026	0.026	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.811	-0.887	21.693	12.596	12.596	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.851	0.920	21.191	-13.383	-13.383	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.090	0.071	22.502	0.191	0.191	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.027	-0.036	18.007	0.561	0.561	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.002	-0.014	18.488	1.364	1.364	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.039	0.024	20.636	0.088	0.088	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.011	-0.006	15.656	0.255	0.255	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.017	-0.001	15.687	0.849	0.849	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.784	-0.865	16.556	14.876	14.876	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.010	0.009	16.760	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.012	-0.031	13.816	0.406	0.406	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.789	0.867	13.921	-13.986	-13.986	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.811	0.887	16.234	-14.536	-14.536	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.083	0.033	9.576	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.793	-0.843	11.495	22.637	22.637	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.874	0.938	13.297	-13.859	-13.859	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.822	-0.877	16.494	14.498	14.498	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.022	-0.007	12.140	0.325	0.325	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.033	0.000	11.786	0.361	0.361	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.050	-0.017	6.630	2.010	2.010	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.797	0.870	7.739	-24.776	-24.776	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.014	0.037	7.515	3.735	3.735	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.029	-0.002	8.987	-1.113	-1.113	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.007	0.000	10.209	1.928	1.928	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.883	-0.930	9.512	30.044	30.044	0.000	0.000	0.000	0.000
36	A	40	HIS	1	0.894	0.942	13.644	-16.768	-16.768	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.006	0.006	13.554	-1.385	-1.385	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.840	-0.939	16.645	15.481	15.481	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.769	0.869	19.243	-13.488	-13.488	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.074	0.051	15.716	0.310	0.310	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.783	-0.878	16.742	15.423	15.423	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.906	-0.947	18.963	14.883	14.883	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.856	0.923	15.151	-17.692	-17.692	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.060	0.035	10.442	1.103	1.103	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.016	-0.008	13.399	1.219	1.219	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.118	-0.066	15.492	0.069	0.069	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.037	-0.010	10.779	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.007	0.021	10.199	2.595	2.595	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.047	-0.021	11.350	0.208	0.208	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.066	-0.054	10.817	-1.009	-1.009	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.005	-0.002	8.321	0.464	0.464	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.909	-0.928	5.739	39.100	39.100	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.052	0.026	6.814	-3.845	-3.845	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.068	-0.019	6.305	5.770	5.770	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.723	-0.818	4.326	66.539	66.819	0.000	-0.026	-0.254	0.000
56	A	60	ILE	0	-0.017	-0.008	6.587	-4.650	-4.650	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.013	-0.002	10.394	0.020	0.020	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.039	-0.009	13.197	-1.486	-1.486	0.000	0.000	0.000	0.000
59	A	63	TRP	0	-0.056	-0.040	16.818	0.151	0.151	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.023	0.012	19.719	-0.648	-0.648	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.015	0.021	22.310	0.465	0.465	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.804	-0.882	23.337	12.280	12.280	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.797	0.868	21.853	-12.532	-12.532	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.038	0.000	17.181	0.522	0.522	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.048	0.033	20.334	0.343	0.343	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.056	-0.036	22.413	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	71	TYR	0	0.011	0.001	16.863	0.247	0.247	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.041	0.031	17.715	0.658	0.658	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.058	-0.013	19.327	-0.497	-0.497	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.048	-0.020	18.065	-0.539	-0.539	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.035	-0.014	17.207	0.607	0.607	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.018	0.000	13.000	0.779	0.779	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.037	-0.028	12.588	1.688	1.688	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.031	-0.009	11.525	-1.114	-1.114	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.826	-0.888	13.610	14.150	14.150	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.041	0.001	15.246	0.485	0.485	0.000	0.000	0.000	0.000
77	A	81	THR	0	0.009	-0.003	17.156	-0.986	-0.986	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.015	0.027	19.444	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.805	-0.916	21.453	11.745	11.745	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.805	0.882	24.461	-10.120	-10.120	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.008	-0.009	27.002	-0.197	-0.197	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.010	0.017	21.497	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.002	-0.019	24.847	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.822	-0.877	26.611	9.868	9.868	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.907	0.969	23.785	-13.177	-13.177	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.002	-0.005	23.596	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.013	0.010	28.331	-0.378	-0.378	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.013	0.004	29.632	0.322	0.322	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.052	0.026	30.100	0.309	0.309	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.017	-0.026	26.961	0.329	0.329	0.000	0.000	0.000	0.000
91	A	95	TRP	0	0.016	-0.007	21.727	0.686	0.686	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.884	-0.915	25.993	10.670	10.670	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.031	-0.007	26.453	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.044	-0.021	21.590	0.360	0.360	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.880	0.913	23.360	-11.260	-11.260	0.000	0.000	0.000	0.000
96	A	100	TYR	0	0.013	-0.021	22.704	-0.504	-0.504	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.015	-0.004	23.760	0.076	0.076	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.019	0.005	25.634	0.139	0.139	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.802	0.890	21.706	-14.003	-14.003	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.002	0.010	21.446	0.012	0.012	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.009	-0.005	17.531	0.462	0.462	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.011	-0.014	17.141	1.147	1.147	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.015	-0.053	15.701	-0.623	-0.623	0.000	0.000	0.000	0.000
104	A	108	PRO	0	-0.030	-0.002	19.660	0.339	0.339	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.009	-0.005	19.013	0.108	0.108	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.011	0.001	23.044	-0.468	-0.468	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.029	-0.025	26.080	0.183	0.183	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.924	-0.957	28.614	11.000	11.000	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.010	-0.015	31.197	0.002	0.002	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.037	0.003	34.483	-0.101	-0.101	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.018	0.005	37.571	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.019	-0.004	40.497	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	117	ILE	0	-0.035	-0.010	39.768	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.008	0.003	44.353	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	119	ASN	0	0.063	0.029	47.625	0.023	0.023	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.892	0.921	46.807	-7.025	-7.025	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.862	-0.925	51.799	6.122	6.122	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.080	-0.026	52.777	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.034	-0.020	51.995	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.011	0.009	53.096	0.123	0.123	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.051	-0.031	53.733	0.137	0.137	0.000	0.000	0.000	0.000
122	A	126	PRO	0	0.007	0.014	49.584	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.010	0.016	51.518	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.968	0.981	48.922	-6.448	-6.448	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.085	-0.052	51.083	0.086	0.086	0.000	0.000	0.000	0.000
126	A	130	TRP	0	0.053	-0.007	45.716	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.789	-0.908	52.113	6.010	6.010	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.862	-0.894	55.177	5.791	5.791	0.000	0.000	0.000	0.000
129	A	133	ILE	0	-0.013	-0.016	50.852	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.014	0.001	55.209	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.011	-0.008	57.751	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.036	0.024	54.394	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.708	-0.851	56.033	5.761	5.761	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.936	0.972	57.787	-5.020	-5.020	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.851	-0.903	61.002	5.258	5.258	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.037	-0.002	55.516	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.737	0.880	56.324	-5.758	-5.758	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.037	-0.017	60.443	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.772	0.880	60.492	-5.430	-5.430	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.064	0.057	60.755	0.044	0.044	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.812	0.896	55.691	-5.634	-5.634	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.041	0.021	53.449	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.012	0.011	53.883	0.052	0.052	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.029	-0.013	47.067	0.107	0.107	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.007	0.008	47.615	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.046	0.017	42.874	0.128	0.128	0.000	0.000	0.000	0.000
147	A	151	ASN	0	0.019	0.006	38.624	-0.263	-0.263	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.015	0.003	42.212	0.096	0.096	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.057	-0.043	41.399	0.029	0.029	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.837	-0.901	36.180	9.061	9.061	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.003	0.013	37.458	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.028	-0.018	32.978	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.033	-0.002	36.117	0.018	0.018	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.012	0.018	39.683	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	159	TRP	0	-0.041	-0.017	38.357	-0.269	-0.269	0.000	0.000	0.000	0.000
156	A	160	PRO	0	0.001	0.009	39.548	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.009	0.015	41.805	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.065	-0.032	43.299	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.061	0.018	41.579	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.008	0.013	43.561	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.904	-0.965	45.620	6.292	6.292	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.014	-0.001	45.923	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.022	0.021	43.903	0.029	0.029	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.046	-0.059	39.481	0.042	0.042	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.005	0.002	35.846	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.033	-0.039	33.355	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.828	0.907	36.712	-7.619	-7.619	0.000	0.000	0.000	0.000
168	A	172	TYR	0	0.010	-0.001	30.166	0.214	0.214	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.797	-0.887	35.373	7.875	7.875	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.027	-0.009	33.806	0.042	0.042	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.010	0.021	29.635	0.049	0.049	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.819	0.898	27.758	-10.659	-10.659	0.000	0.000	0.000	0.000
173	A	177	TYR	0	0.043	0.015	29.588	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.779	-0.883	33.093	8.401	8.401	0.000	0.000	0.000	0.000
175	A	179	ILE	0	-0.068	-0.040	32.854	-0.163	-0.163	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.778	0.875	35.989	-8.459	-8.459	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.783	-0.846	39.060	7.361	7.361	0.000	0.000	0.000	0.000
178	A	182	VAL	0	0.003	0.002	38.835	0.169	0.169	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.046	0.023	40.861	-0.227	-0.227	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.036	-0.035	40.944	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.828	-0.940	43.711	6.441	6.441	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.011	0.001	45.505	-0.220	-0.220	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.017	-0.015	48.797	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.062	0.042	48.572	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.029	0.014	45.634	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.816	0.915	47.459	-6.284	-6.284	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.011	0.021	50.760	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.062	0.029	48.328	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.020	-0.019	46.955	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.002	-0.024	49.246	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.004	0.020	51.441	-0.089	-0.089	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.009	0.003	46.412	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.016	-0.026	50.546	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.863	-0.937	52.535	5.605	5.605	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.069	-0.019	50.993	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	200	ILE	0	-0.024	-0.006	49.684	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	201	LYS	1	0.844	0.935	54.254	-6.034	-6.034	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.083	-0.051	57.547	-0.190	-0.190	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.900	0.953	57.291	-5.650	-5.650	0.000	0.000	0.000	0.000
200	A	204	HIS	0	-0.004	-0.017	55.367	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.016	0.004	49.131	0.125	0.125	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.031	-0.025	51.501	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.044	0.026	50.294	0.135	0.135	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.891	-0.933	48.548	6.708	6.708	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.032	-0.020	46.033	0.120	0.120	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.793	-0.902	42.128	7.664	7.664	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.052	-0.047	36.769	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.023	0.004	40.187	0.074	0.074	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.054	-0.024	41.731	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.000	0.008	43.152	-0.127	-0.127	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.836	-0.888	38.376	8.462	8.462	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.029	-0.014	42.716	-0.084	-0.084	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.028	0.010	45.206	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.031	-0.015	44.411	-0.144	-0.144	0.000	0.000	0.000	0.000
215	A	219	ASN	0	0.065	0.021	41.324	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.777	0.903	45.841	-6.261	-6.261	0.000	0.000	0.000	0.000
217	A	221	GLY	0	-0.067	-0.041	49.118	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.764	-0.872	50.821	5.861	5.861	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.042	-0.030	48.700	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.002	0.002	50.406	0.088	0.088	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.015	-0.010	48.222	0.030	0.030	0.000	0.000	0.000	0.000
222	A	226	THR	0	0.001	-0.017	43.040	0.052	0.052	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.005	-0.008	40.779	0.007	0.007	0.000	0.000	0.000	0.000
224	A	228	ASN	0	0.033	-0.005	37.277	0.301	0.301	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.079	0.032	34.982	-0.101	-0.101	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.038	0.014	32.440	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.057	-0.016	31.060	0.006	0.006	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.006	-0.004	32.706	0.006	0.006	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.007	-0.008	35.349	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	234	SER	0	0.072	0.045	34.507	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.075	-0.058	36.435	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.031	0.003	38.831	-0.225	-0.225	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.832	-0.873	38.414	8.106	8.106	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.066	-0.029	39.382	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.097	-0.042	41.910	-0.230	-0.230	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.929	0.959	45.019	-6.364	-6.364	0.000	0.000	0.000	0.000
237	A	241	VAL	0	-0.025	-0.016	46.497	-0.192	-0.192	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.011	0.006	46.583	0.290	0.290	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.019	-0.046	40.403	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.031	-0.008	45.521	0.043	0.043	0.000	0.000	0.000	0.000
241	A	245	VAL	0	0.003	-0.001	39.814	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	THR	0	0.007	0.001	43.272	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.026	-0.011	43.190	0.127	0.127	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.035	-0.030	40.583	-0.155	-0.155	0.000	0.000	0.000	0.000
245	A	249	PRO	0	0.019	0.017	44.804	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	250	THR	0	-0.041	-0.030	47.443	0.068	0.068	0.000	0.000	0.000	0.000
247	A	251	PHE	0	0.003	-0.008	49.059	-0.091	-0.091	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.922	0.972	50.622	-5.869	-5.869	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.032	-0.007	52.761	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	254	GLN	0	-0.016	0.001	47.781	0.134	0.134	0.000	0.000	0.000	0.000
251	A	255	PRO	0	-0.012	-0.005	44.278	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.020	-0.006	43.292	0.019	0.019	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.829	0.923	40.107	-7.687	-7.687	0.000	0.000	0.000	0.000
254	A	258	PRO	0	-0.019	-0.002	37.195	0.061	0.061	0.000	0.000	0.000	0.000
255	A	259	PHE	0	0.002	-0.010	33.127	0.107	0.107	0.000	0.000	0.000	0.000
256	A	260	VAL	0	-0.005	0.004	30.431	0.070	0.070	0.000	0.000	0.000	0.000
257	A	261	GLY	0	-0.007	-0.010	28.397	0.190	0.190	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.001	-0.011	23.987	-0.057	-0.057	0.000	0.000	0.000	0.000
259	A	263	LEU	0	0.014	0.028	20.945	0.539	0.539	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.006	-0.024	19.907	-0.195	-0.195	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.025	0.015	15.559	0.555	0.555	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.041	0.020	14.765	-0.733	-0.733	0.000	0.000	0.000	0.000
263	A	267	ILE	0	-0.002	0.005	9.584	1.384	1.384	0.000	0.000	0.000	0.000
264	A	268	ASN	0	0.042	0.005	6.750	-5.649	-5.649	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.022	0.009	8.730	1.270	1.270	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.017	0.002	7.112	-0.906	-0.906	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.006	-0.016	3.984	5.171	5.638	0.000	-0.091	-0.376	0.000
268	A	272	PRO	0	0.025	0.012	2.332	-15.830	-13.497	2.856	-2.196	-2.993	0.021
269	A	273	ASN	0	-0.025	-0.025	1.954	-18.719	-17.033	2.773	-1.989	-2.470	-0.002
270	A	274	LYS	1	0.842	0.898	5.874	-35.213	-35.213	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.903	-0.963	9.391	18.936	18.936	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.025	0.025	5.778	-1.365	-1.365	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.010	-0.009	8.991	-1.628	-1.628	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.855	0.939	10.399	-18.706	-18.706	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.928	-0.956	12.730	18.540	18.540	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.003	-0.004	11.849	-1.174	-1.174	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.015	-0.014	13.800	-1.369	-1.369	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.799	-0.889	15.998	15.241	15.241	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.040	-0.025	17.245	-1.542	-1.542	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.055	-0.038	16.185	-0.265	-0.265	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.025	-0.006	17.037	-0.669	-0.669	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.020	-0.002	18.852	-0.845	-0.845	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.039	-0.031	21.335	-0.659	-0.659	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.764	-0.865	23.764	11.049	11.049	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.899	-0.957	23.959	11.814	11.814	0.000	0.000	0.000	0.000
286	A	290	GLY	0	0.003	0.009	21.475	0.150	0.150	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.011	-0.025	22.151	0.310	0.310	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.842	-0.899	24.038	11.038	11.038	0.000	0.000	0.000	0.000
289	A	293	ALA	0	-0.012	-0.008	22.259	-0.218	-0.218	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.068	-0.029	20.531	0.129	0.129	0.000	0.000	0.000	0.000
291	A	295	ASN	0	0.028	0.010	23.286	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.807	0.900	26.744	-11.692	-11.692	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.882	-0.931	23.454	13.233	13.233	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.863	0.918	25.760	-12.046	-12.046	0.000	0.000	0.000	0.000
295	A	299	PRO	0	-0.032	-0.012	26.610	0.371	0.371	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.017	-0.015	23.639	0.235	0.235	0.000	0.000	0.000	0.000
297	A	301	GLY	0	-0.031	-0.003	27.681	0.007	0.007	0.000	0.000	0.000	0.000
298	A	302	ALA	0	0.036	0.028	31.056	-0.080	-0.080	0.000	0.000	0.000	0.000
299	A	303	VAL	0	-0.017	-0.011	27.041	0.531	0.531	0.000	0.000	0.000	0.000
300	A	304	ALA	0	-0.013	-0.017	25.726	-0.371	-0.371	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.033	-0.004	24.959	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.871	0.923	27.748	-10.029	-10.029	0.000	0.000	0.000	0.000
303	A	307	SER	0	0.005	-0.025	28.935	-0.168	-0.168	0.000	0.000	0.000	0.000
304	A	308	TYR	0	0.057	0.020	27.926	-0.122	-0.122	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.818	-0.910	30.481	9.630	9.630	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.980	-0.990	32.419	8.708	8.708	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.947	-0.977	32.962	9.040	9.040	0.000	0.000	0.000	0.000
308	A	312	LEU	0	0.018	-0.003	30.027	-0.255	-0.255	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.037	-0.017	34.563	-0.207	-0.207	0.000	0.000	0.000	0.000
310	A	314	LYS	1	0.858	0.939	36.595	-8.910	-8.910	0.000	0.000	0.000	0.000
311	A	315	ASP	-1	-0.828	-0.891	37.658	8.149	8.149	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.031	0.009	39.428	0.094	0.094	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.844	0.895	37.321	-8.492	-8.492	0.000	0.000	0.000	0.000
314	A	318	ILE	0	-0.014	0.006	33.723	0.130	0.130	0.000	0.000	0.000	0.000
315	A	319	ALA	0	0.017	0.014	36.826	0.116	0.116	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.010	-0.005	39.189	0.008	0.008	0.000	0.000	0.000	0.000
317	A	321	THR	0	-0.025	-0.021	33.855	0.050	0.050	0.000	0.000	0.000	0.000
318	A	322	MET	0	0.018	0.015	31.929	0.071	0.071	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.855	-0.916	36.268	7.353	7.353	0.000	0.000	0.000	0.000
320	A	324	ASN	0	-0.004	-0.012	38.648	-0.290	-0.290	0.000	0.000	0.000	0.000
321	A	325	ALA	0	-0.023	-0.016	33.776	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	GLN	0	-0.044	-0.025	35.776	0.166	0.166	0.000	0.000	0.000	0.000
323	A	327	LYS	1	0.803	0.897	37.235	-7.471	-7.471	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.028	0.024	37.187	-0.190	-0.190	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.869	-0.919	35.865	8.327	8.327	0.000	0.000	0.000	0.000
326	A	330	ILE	0	0.048	0.018	29.411	0.163	0.163	0.000	0.000	0.000	0.000
327	A	331	MET	0	-0.061	-0.004	29.441	-0.073	-0.073	0.000	0.000	0.000	0.000
328	A	332	PRO	0	0.038	0.020	28.967	0.406	0.406	0.000	0.000	0.000	0.000
329	A	333	ASN	0	-0.014	-0.008	24.461	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	334	ILE	0	0.005	0.020	25.397	0.402	0.402	0.000	0.000	0.000	0.000
331	A	335	PRO	0	0.033	-0.002	25.818	-0.221	-0.221	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.039	-0.037	27.772	0.022	0.022	0.000	0.000	0.000	0.000
333	A	337	MET	0	0.032	0.030	29.955	-0.394	-0.394	0.000	0.000	0.000	0.000
334	A	338	SER	0	-0.021	-0.006	30.074	-0.159	-0.159	0.000	0.000	0.000	0.000
335	A	339	ALA	0	-0.061	-0.027	31.944	-0.213	-0.213	0.000	0.000	0.000	0.000
336	A	340	PHE	0	0.041	0.026	34.777	-0.273	-0.273	0.000	0.000	0.000	0.000
337	A	341	TRP	0	0.048	0.007	30.740	-0.405	-0.405	0.000	0.000	0.000	0.000
338	A	342	TYR	0	-0.022	-0.013	35.896	-0.186	-0.186	0.000	0.000	0.000	0.000
339	A	343	ALA	0	0.000	0.011	37.866	-0.250	-0.250	0.000	0.000	0.000	0.000
340	A	344	VAL	0	0.039	0.011	39.472	-0.240	-0.240	0.000	0.000	0.000	0.000
341	A	345	ARG	1	0.850	0.899	34.843	-9.033	-9.033	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.036	-0.035	40.816	-0.176	-0.176	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.010	0.013	43.510	-0.190	-0.190	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.033	0.020	43.652	-0.206	-0.206	0.000	0.000	0.000	0.000
345	A	349	ILE	0	0.016	0.019	43.611	-0.200	-0.200	0.000	0.000	0.000	0.000
346	A	350	ASN	0	0.014	0.004	46.556	-0.179	-0.179	0.000	0.000	0.000	0.000
347	A	351	ALA	0	0.025	0.022	48.978	-0.156	-0.156	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.013	-0.002	49.301	-0.173	-0.173	0.000	0.000	0.000	0.000
349	A	353	SER	0	-0.080	-0.063	50.465	-0.120	-0.120	0.000	0.000	0.000	0.000
350	A	354	GLY	0	-0.035	-0.011	52.675	-0.122	-0.122	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.858	0.935	48.585	-6.599	-6.599	0.000	0.000	0.000	0.000
352	A	356	GLN	0	-0.008	0.002	49.393	0.090	0.090	0.000	0.000	0.000	0.000
353	A	357	THR	0	0.050	0.025	53.614	0.035	0.035	0.000	0.000	0.000	0.000
354	A	358	VAL	0	0.066	0.013	50.752	0.107	0.107	0.000	0.000	0.000	0.000
355	A	359	ASP	-1	-0.842	-0.933	50.952	6.112	6.112	0.000	0.000	0.000	0.000
356	A	360	GLU	-1	-0.939	-0.956	51.832	6.239	6.239	0.000	0.000	0.000	0.000
357	A	361	ALA	0	-0.056	-0.017	48.422	0.121	0.121	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.018	-0.019	45.856	0.192	0.192	0.000	0.000	0.000	0.000
359	A	363	ALA	0	0.068	0.053	46.790	0.139	0.139	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.016	-0.009	47.034	0.109	0.109	0.000	0.000	0.000	0.000
361	A	365	ALA	0	-0.024	-0.001	43.042	0.194	0.194	0.000	0.000	0.000	0.000
362	A	366	GLN	0	0.016	-0.007	42.265	0.136	0.136	0.000	0.000	0.000	0.000
363	A	367	THR	0	-0.007	0.000	42.608	0.173	0.173	0.000	0.000	0.000	0.000
364	A	368	ASN	0	-0.068	-0.066	40.900	0.283	0.283	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.051	0.027	38.232	0.254	0.254	0.000	0.000	0.000	0.000
366	A	370	ALA	0	0.017	0.026	37.208	0.299	0.299	0.000	0.000	0.000	0.000
367	A	371	ALA	0	-0.064	-0.014	38.638	0.024	0.024	0.000	0.000	0.000	0.000
368	A	372	ASN	0	0.016	-0.005	35.762	0.279	0.279	0.000	0.000	0.000	0.000
369	A	373	LEU	0	0.097	0.046	29.600	-0.118	-0.118	0.000	0.000	0.000	0.000
370	A	374	GLU	-1	-0.874	-0.924	32.000	9.972	9.972	0.000	0.000	0.000	0.000
371	A	375	LYS	1	0.922	0.948	34.356	-7.781	-7.781	0.000	0.000	0.000	0.000
372	A	376	ILE	0	0.038	0.031	36.115	-0.161	-0.161	0.000	0.000	0.000	0.000
373	A	377	LYS	1	0.851	0.926	30.977	-10.232	-10.232	0.000	0.000	0.000	0.000
374	A	378	LYS	1	0.947	0.959	34.957	-8.014	-8.014	0.000	0.000	0.000	0.000
375	A	379	LEU	0	0.013	0.009	37.435	-0.125	-0.125	0.000	0.000	0.000	0.000
376	A	380	ARG	1	0.948	0.981	31.412	-9.829	-9.829	0.000	0.000	0.000	0.000
377	A	381	ASN	0	-0.013	-0.013	34.480	0.004	0.004	0.000	0.000	0.000	0.000
378	A	382	VAL	0	-0.061	-0.007	38.558	-0.100	-0.100	0.000	0.000	0.000	0.000
379	A	383	ILE	0	-0.008	0.014	41.438	-0.258	-0.258	0.000	0.000	0.000	0.000
380	A	406	THR	0	0.024	0.010	42.961	0.045	0.045	0.000	0.000	0.000	0.000
381	A	407	SER	0	-0.066	-0.071	44.656	-0.245	-0.245	0.000	0.000	0.000	0.000
382	A	408	ALA	0	0.026	0.023	41.666	0.010	0.010	0.000	0.000	0.000	0.000
383	A	409	TRP	0	0.040	0.027	40.919	0.065	0.065	0.000	0.000	0.000	0.000
384	A	410	LYS	1	0.874	0.936	44.783	-7.442	-7.442	0.000	0.000	0.000	0.000
385	A	411	VAL	0	-0.023	-0.018	47.995	0.045	0.045	0.000	0.000	0.000	0.000
386	A	412	ILE	0	-0.001	-0.003	48.014	-0.073	-0.073	0.000	0.000	0.000	0.000
387	A	413	LEU	0	0.010	0.007	51.786	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	414	TYR	0	-0.001	-0.026	49.111	0.087	0.087	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.057	-0.027	55.532	-0.180	-0.180	0.000	0.000	0.000	0.000
390	A	416	ASP	-1	-0.828	-0.910	58.108	5.387	5.387	0.000	0.000	0.000	0.000
391	A	417	ASP	-1	-0.873	-0.939	60.853	5.155	5.155	0.000	0.000	0.000	0.000
392	A	418	ILE	0	-0.079	-0.027	63.432	-0.136	-0.136	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.051	0.011	65.739	0.006	0.006	0.000	0.000	0.000	0.000
394	A	420	ASN	0	-0.017	0.002	68.213	-0.041	-0.041	0.000	0.000	0.000	0.000
395	A	421	PHE	0	0.083	0.012	64.978	0.036	0.036	0.000	0.000	0.000	0.000
396	A	422	THR	0	-0.018	0.019	67.424	0.068	0.068	0.000	0.000	0.000	0.000
397	A	423	TYR	0	-0.018	-0.020	65.629	-0.022	-0.022	0.000	0.000	0.000	0.000
398	A	424	VAL	0	0.042	0.021	62.581	0.035	0.035	0.000	0.000	0.000	0.000
399	A	425	THR	0	-0.037	-0.039	64.282	0.066	0.066	0.000	0.000	0.000	0.000
400	A	426	ASP	-1	-0.781	-0.890	65.391	4.703	4.703	0.000	0.000	0.000	0.000
401	A	427	VAL	0	-0.017	0.007	62.199	0.021	0.021	0.000	0.000	0.000	0.000
402	A	428	ILE	0	-0.017	-0.012	59.744	0.058	0.058	0.000	0.000	0.000	0.000
403	A	429	VAL	0	-0.040	-0.017	61.871	0.046	0.046	0.000	0.000	0.000	0.000
404	A	430	LYS	1	0.854	0.940	64.444	-4.927	-4.927	0.000	0.000	0.000	0.000
405	A	431	VAL	0	-0.027	-0.005	58.753	0.016	0.016	0.000	0.000	0.000	0.000
406	A	432	VAL	0	-0.049	-0.030	57.470	0.085	0.085	0.000	0.000	0.000	0.000
407	A	433	GLY	0	0.011	0.013	59.587	-0.064	-0.064	0.000	0.000	0.000	0.000
408	A	434	GLN	0	-0.003	-0.013	55.687	-0.072	-0.072	0.000	0.000	0.000	0.000
409	A	435	ILE	0	-0.009	0.015	57.527	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	436	SER	0	0.066	0.042	61.262	-0.073	-0.073	0.000	0.000	0.000	0.000
411	A	437	LYS	1	0.903	0.910	64.154	-4.593	-4.593	0.000	0.000	0.000	0.000
412	A	438	ALA	0	0.025	0.016	66.014	0.021	0.021	0.000	0.000	0.000	0.000
413	A	439	LYS	1	0.957	0.996	56.774	-5.645	-5.645	0.000	0.000	0.000	0.000
414	A	440	ALA	0	0.065	0.029	61.444	0.069	0.069	0.000	0.000	0.000	0.000
415	A	441	HIS	0	-0.040	-0.018	62.483	0.025	0.025	0.000	0.000	0.000	0.000
416	A	442	THR	0	-0.020	-0.026	60.619	0.004	0.004	0.000	0.000	0.000	0.000
417	A	443	ILE	0	-0.004	-0.001	56.726	0.038	0.038	0.000	0.000	0.000	0.000
418	A	444	THR	0	0.012	0.006	59.250	0.059	0.059	0.000	0.000	0.000	0.000
419	A	445	VAL	0	0.009	0.008	61.486	0.019	0.019	0.000	0.000	0.000	0.000
420	A	446	GLU	-1	-0.922	-0.954	55.206	5.881	5.881	0.000	0.000	0.000	0.000
421	A	447	ALA	0	0.009	0.022	56.697	0.064	0.064	0.000	0.000	0.000	0.000
422	A	448	HIS	1	0.821	0.883	57.735	-5.265	-5.265	0.000	0.000	0.000	0.000
423	A	449	SER	0	-0.077	-0.019	60.109	0.006	0.006	0.000	0.000	0.000	0.000
424	A	450	THR	0	-0.006	-0.032	54.960	0.048	0.048	0.000	0.000	0.000	0.000
425	A	451	GLY	0	0.014	0.010	54.634	0.091	0.091	0.000	0.000	0.000	0.000
426	A	452	GLN	0	-0.038	-0.047	50.342	0.002	0.002	0.000	0.000	0.000	0.000
427	A	453	ALA	0	0.018	0.027	53.763	-0.037	-0.037	0.000	0.000	0.000	0.000
428	A	454	LEU	0	0.031	0.027	49.475	0.004	0.004	0.000	0.000	0.000	0.000
429	A	455	ILE	0	-0.033	-0.006	52.769	-0.130	-0.130	0.000	0.000	0.000	0.000
430	A	456	LEU	0	-0.054	-0.042	52.478	-0.079	-0.079	0.000	0.000	0.000	0.000
431	A	457	SER	0	0.055	0.023	47.750	0.139	0.139	0.000	0.000	0.000	0.000
432	A	458	THR	0	-0.056	-0.018	49.189	-0.108	-0.108	0.000	0.000	0.000	0.000
433	A	459	TRP	0	0.075	0.034	46.520	0.150	0.150	0.000	0.000	0.000	0.000
434	A	460	LYS	1	0.967	0.989	42.946	-7.568	-7.568	0.000	0.000	0.000	0.000
435	A	461	SER	0	-0.008	0.008	46.596	-0.118	-0.118	0.000	0.000	0.000	0.000
436	A	462	LYS	1	0.899	0.953	49.620	-6.017	-6.017	0.000	0.000	0.000	0.000
437	A	463	ALA	0	0.026	0.012	48.589	-0.112	-0.112	0.000	0.000	0.000	0.000
438	A	464	GLU	-1	-0.863	-0.950	47.348	6.830	6.830	0.000	0.000	0.000	0.000
439	A	465	LYS	1	0.801	0.881	50.984	-5.732	-5.732	0.000	0.000	0.000	0.000
440	A	466	TYR	0	0.053	0.017	54.268	-0.065	-0.065	0.000	0.000	0.000	0.000
441	A	467	CYS	0	0.003	0.019	50.937	-0.115	-0.115	0.000	0.000	0.000	0.000
442	A	468	GLN	0	0.026	0.031	53.886	-0.174	-0.174	0.000	0.000	0.000	0.000
443	A	469	GLU	-1	-0.763	-0.883	55.562	5.458	5.458	0.000	0.000	0.000	0.000
444	A	470	LEU	0	-0.028	-0.017	55.970	-0.113	-0.113	0.000	0.000	0.000	0.000
445	A	471	GLN	0	0.011	0.006	53.555	-0.052	-0.052	0.000	0.000	0.000	0.000
446	A	472	GLN	0	-0.038	-0.019	58.224	-0.147	-0.147	0.000	0.000	0.000	0.000
447	A	473	ASN	0	-0.066	-0.035	61.032	-0.195	-0.195	0.000	0.000	0.000	0.000
448	A	474	GLY	0	0.035	0.028	61.850	-0.092	-0.092	0.000	0.000	0.000	0.000
449	A	475	LEU	0	-0.027	-0.001	59.114	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	476	THR	0	0.036	0.022	55.066	0.062	0.062	0.000	0.000	0.000	0.000
451	A	477	VAL	0	-0.028	-0.019	53.607	0.033	0.033	0.000	0.000	0.000	0.000
452	A	478	SER	0	0.044	0.031	48.297	0.038	0.038	0.000	0.000	0.000	0.000
453	A	479	ILE	0	-0.063	-0.022	46.676	-0.074	-0.074	0.000	0.000	0.000	0.000
454	A	480	ILE	0	0.018	0.013	43.309	0.122	0.122	0.000	0.000	0.000	0.000
455	A	481	HIS	0	-0.051	-0.023	38.591	0.081	0.081	0.000	0.000	0.000	0.000
456	A	482	GLU	-1	-0.750	-0.873	39.015	7.497	7.497	0.000	0.000	0.000	0.000
457	A	483	SER	0	-0.075	-0.023	36.106	0.404	0.404	0.000	0.000	0.000	0.000

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