FMO DATABASE

FMODB ID: R9YR8

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	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	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8223253.049696
FMO2-HF: Nuclear repulsion	8049505.509445
FMO2-HF: Total energy	-173747.540251
FMO2-MP2: Total energy	-174263.644948

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.
65.447	49.654	11.982	13.644	-9.834	0.002

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 : -1.014 / q_NPA : -0.982

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	0.901	0.921	2.258	-35.725	-53.328	0.664	19.460	-2.521	-0.011
4	A	8	LEU	0	0.025	0.010	3.386	3.775	4.481	0.040	-0.376	-0.370	-0.003
5	A	9	VAL	0	-0.041	-0.029	5.130	-4.788	-4.682	-0.001	-0.002	-0.103	0.000
6	A	10	ILE	0	0.005	0.007	7.107	-0.445	-0.445	0.000	0.000	0.000	0.000
7	A	11	TRP	0	-0.014	-0.017	10.565	-1.496	-1.496	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.010	0.001	12.865	-0.846	-0.846	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.034	0.010	16.534	0.078	0.078	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.009	-0.007	19.711	0.074	0.074	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.912	-0.945	21.721	12.672	12.672	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.941	0.965	21.189	-13.639	-13.639	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.091	0.069	22.536	0.190	0.190	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.041	-0.034	18.038	0.457	0.457	0.000	0.000	0.000	0.000
15	A	19	ASN	0	0.004	-0.016	18.553	1.232	1.232	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.031	0.020	20.686	0.076	0.076	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.007	0.001	15.632	0.242	0.242	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.013	-0.009	15.734	0.826	0.826	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.859	-0.911	16.606	14.701	14.701	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.022	0.024	16.497	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.018	-0.025	13.849	0.406	0.406	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.833	0.903	13.962	-13.780	-13.780	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.892	0.942	16.287	-14.308	-14.308	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.076	0.033	9.522	-0.248	-0.248	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.784	-0.847	11.658	22.664	22.664	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.850	0.926	13.262	-13.784	-13.784	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.869	-0.932	16.446	14.341	14.341	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.008	-0.004	11.997	0.404	0.404	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.030	-0.001	11.773	0.360	0.360	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.051	-0.020	6.524	2.008	2.008	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.797	0.878	7.716	-24.614	-24.614	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.019	0.027	7.581	3.722	3.722	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.036	-0.011	9.115	-1.045	-1.045	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.004	0.004	10.284	1.916	1.916	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.903	-0.943	10.480	27.941	27.941	0.000	0.000	0.000	0.000
36	A	40	HIS	1	0.919	0.954	13.708	-16.823	-16.823	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.034	-0.007	13.854	-1.249	-1.249	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.849	-0.944	16.675	14.995	14.995	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.776	0.882	19.247	-13.549	-13.549	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.063	0.047	15.601	0.388	0.388	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.768	-0.880	16.791	15.586	15.586	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.919	-0.952	19.034	14.856	14.856	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.905	0.936	15.158	-18.361	-18.361	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.046	0.034	10.690	1.202	1.202	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.013	-0.011	13.422	1.289	1.289	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.120	-0.068	15.492	0.042	0.042	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.031	-0.007	10.878	-0.226	-0.226	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.021	0.030	10.173	2.596	2.596	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.054	-0.025	11.259	0.256	0.256	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.086	-0.056	10.586	-0.604	-0.604	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.002	0.001	8.154	0.441	0.441	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.900	-0.930	5.703	40.290	40.290	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.043	0.022	6.763	-4.089	-4.089	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.073	-0.029	6.263	5.586	5.586	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.728	-0.829	4.236	67.118	67.438	0.001	-0.044	-0.278	0.000
56	A	60	ILE	0	-0.009	-0.002	6.769	-4.469	-4.469	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.014	-0.003	10.580	0.014	0.014	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.021	-0.013	13.366	-1.392	-1.392	0.000	0.000	0.000	0.000
59	A	63	TRP	0	-0.049	-0.037	16.959	0.188	0.188	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.022	0.003	19.880	-0.645	-0.645	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.013	0.013	22.429	0.471	0.471	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.824	-0.885	23.450	12.299	12.299	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.815	0.876	21.742	-12.696	-12.696	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.046	0.000	17.308	0.546	0.546	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.042	0.032	20.367	0.336	0.336	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.061	-0.040	22.413	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	71	TYR	0	0.015	0.007	16.981	0.187	0.187	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.036	0.026	17.690	0.650	0.650	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.040	0.031	19.307	-0.548	-0.548	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.031	-0.008	18.093	-0.481	-0.481	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.036	-0.013	17.127	0.624	0.624	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.024	-0.004	12.307	0.764	0.764	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.027	-0.024	12.571	1.698	1.698	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.031	-0.011	11.536	-1.068	-1.068	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.822	-0.890	13.596	14.218	14.218	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.060	-0.007	15.407	0.505	0.505	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.001	-0.016	17.208	-0.963	-0.963	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.002	0.018	19.489	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.791	-0.908	21.339	11.691	11.691	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.806	0.895	24.346	-10.144	-10.144	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.003	-0.011	26.865	-0.195	-0.195	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.003	0.018	21.152	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.004	-0.023	24.962	0.200	0.200	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.838	-0.898	26.511	9.950	9.950	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.909	0.956	23.859	-13.053	-13.053	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.004	-0.013	23.618	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.011	0.010	28.252	-0.369	-0.369	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.011	0.010	29.770	0.325	0.325	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.055	0.023	30.211	0.313	0.313	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.020	-0.032	27.169	0.340	0.340	0.000	0.000	0.000	0.000
91	A	95	TRP	0	0.033	0.002	21.783	0.659	0.659	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.880	-0.916	26.081	10.623	10.623	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.046	-0.013	26.549	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.049	-0.017	21.725	0.346	0.346	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.868	0.899	23.431	-11.269	-11.269	0.000	0.000	0.000	0.000
96	A	100	TYR	0	-0.012	-0.063	22.744	-0.556	-0.556	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.010	-0.011	23.748	0.380	0.380	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.007	0.001	25.603	0.135	0.135	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.806	0.894	21.721	-14.046	-14.046	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.003	0.014	21.551	0.011	0.011	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.008	-0.002	17.117	0.463	0.463	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.009	-0.020	17.207	1.158	1.158	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.012	-0.056	15.874	-0.610	-0.610	0.000	0.000	0.000	0.000
104	A	108	PRO	0	-0.029	0.000	19.802	0.327	0.327	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.004	0.003	19.286	0.104	0.104	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.002	-0.007	23.136	-0.460	-0.460	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.033	-0.026	26.278	0.194	0.194	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.929	-0.957	29.182	10.798	10.798	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.013	-0.020	31.378	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.035	0.009	34.653	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.016	0.003	37.743	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.003	0.001	40.636	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	117	ILE	0	-0.027	-0.003	39.882	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.006	-0.002	44.329	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	119	ASN	0	0.068	0.029	47.614	0.031	0.031	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.947	0.951	47.955	-6.875	-6.875	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.912	-0.947	51.794	6.040	6.040	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.106	-0.042	52.559	-0.130	-0.130	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.021	-0.016	51.985	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.006	0.012	53.078	0.127	0.127	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.022	-0.025	53.713	0.143	0.143	0.000	0.000	0.000	0.000
122	A	126	PRO	0	-0.004	0.012	49.632	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.019	0.019	51.674	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.967	0.985	49.110	-6.433	-6.433	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.081	-0.041	51.245	0.091	0.091	0.000	0.000	0.000	0.000
126	A	130	TRP	0	0.061	0.004	46.002	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.816	-0.927	52.263	5.980	5.980	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.875	-0.920	55.368	5.756	5.756	0.000	0.000	0.000	0.000
129	A	133	ILE	0	-0.010	-0.013	50.986	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.024	-0.006	55.353	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.010	-0.006	57.906	-0.067	-0.067	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.043	0.026	54.460	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.738	-0.864	56.102	5.751	5.751	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.935	0.973	57.800	-5.009	-5.009	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.959	-0.977	60.909	5.255	5.255	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.003	-0.017	55.444	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.770	0.894	56.124	-5.760	-5.760	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.033	-0.014	60.422	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.877	0.952	60.652	-5.383	-5.383	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.054	0.045	60.749	0.043	0.043	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.898	0.959	55.467	-5.638	-5.638	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.045	0.005	53.481	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.006	0.012	53.855	0.053	0.053	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.028	-0.009	47.090	0.102	0.102	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.010	0.001	47.548	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.039	0.009	43.087	0.125	0.125	0.000	0.000	0.000	0.000
147	A	151	ASN	0	0.038	0.015	38.723	-0.279	-0.279	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.011	0.000	42.348	0.093	0.093	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.056	-0.034	41.415	0.045	0.045	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.924	-0.961	36.086	9.080	9.080	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.000	0.002	37.534	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.007	-0.005	33.110	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.035	0.000	36.408	0.017	0.017	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.006	0.012	39.822	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	159	TRP	0	-0.032	0.002	38.422	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	160	PRO	0	0.003	0.010	39.682	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.011	0.016	41.934	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.059	-0.026	43.527	-0.130	-0.130	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.054	0.013	41.689	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.016	0.009	43.660	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.920	-0.968	45.733	6.311	6.311	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.003	-0.006	46.004	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.030	0.008	43.983	0.026	0.026	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.085	-0.080	39.456	0.029	0.029	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.007	-0.001	35.935	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.045	-0.043	33.627	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.976	1.009	36.754	-7.475	-7.475	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.023	-0.014	29.961	0.228	0.228	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.848	-0.925	35.407	7.920	7.920	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.047	-0.022	33.828	0.040	0.040	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.010	0.017	29.643	0.060	0.060	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.803	0.898	27.651	-10.720	-10.720	0.000	0.000	0.000	0.000
173	A	177	TYR	0	0.041	0.015	29.563	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.791	-0.893	33.100	8.392	8.392	0.000	0.000	0.000	0.000
175	A	179	ILE	0	-0.059	-0.037	32.945	-0.167	-0.167	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.781	0.879	35.982	-8.449	-8.449	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.800	-0.851	39.065	7.342	7.342	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.007	-0.016	39.023	0.178	0.178	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.041	0.015	40.898	-0.220	-0.220	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.034	-0.031	41.032	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.856	-0.948	43.766	6.475	6.475	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.007	0.016	45.378	-0.216	-0.216	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.002	-0.029	48.849	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.067	0.044	48.653	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.042	0.021	45.691	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.883	0.951	47.540	-6.168	-6.168	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.004	0.016	50.836	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.057	0.027	48.432	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.007	-0.015	47.153	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.007	-0.014	49.344	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.004	0.021	51.465	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.005	0.000	46.549	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.005	-0.018	50.697	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.878	-0.947	52.645	5.634	5.634	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.075	-0.031	50.932	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	200	ILE	0	-0.015	-0.002	49.945	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	201	LYS	1	0.852	0.942	54.383	-6.010	-6.010	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.049	-0.031	57.667	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.888	0.946	57.418	-5.612	-5.612	0.000	0.000	0.000	0.000
200	A	204	HIS	0	-0.006	-0.025	55.522	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	205	MET	0	0.006	0.014	49.594	0.130	0.130	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.022	0.007	51.417	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.045	0.015	50.309	0.127	0.127	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.900	-0.949	48.523	6.698	6.698	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.034	-0.020	45.932	0.114	0.114	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.802	-0.906	42.059	7.592	7.592	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.023	-0.019	36.341	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.062	0.006	40.415	0.074	0.074	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.035	-0.012	41.725	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	214	ALA	0	-0.022	-0.006	43.160	-0.129	-0.129	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.896	-0.940	38.430	8.375	8.375	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.013	-0.005	42.712	-0.088	-0.088	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.011	-0.012	45.213	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.008	-0.009	44.564	-0.147	-0.147	0.000	0.000	0.000	0.000
215	A	219	ASN	0	0.048	0.014	41.307	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.851	0.948	45.851	-6.336	-6.336	0.000	0.000	0.000	0.000
217	A	221	GLY	0	-0.058	-0.030	49.134	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.914	-0.970	50.828	5.827	5.827	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.042	-0.011	48.511	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.005	-0.003	50.397	0.085	0.085	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.022	-0.014	48.187	0.041	0.041	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.005	-0.007	43.231	0.057	0.057	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.003	-0.004	40.827	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	ASN	0	0.051	-0.002	37.281	0.289	0.289	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.057	0.026	34.969	-0.099	-0.099	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.038	0.007	32.400	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.039	-0.004	31.054	0.010	0.010	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.010	-0.008	32.698	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.002	0.004	35.436	-0.160	-0.160	0.000	0.000	0.000	0.000
230	A	234	SER	0	0.054	0.035	34.609	-0.158	-0.158	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.043	-0.034	36.652	-0.093	-0.093	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.040	-0.005	38.853	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.835	-0.875	38.593	8.048	8.048	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.067	-0.027	39.422	-0.121	-0.121	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.097	-0.044	41.949	-0.229	-0.229	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.962	0.978	45.050	-6.247	-6.247	0.000	0.000	0.000	0.000
237	A	241	VAL	0	-0.020	-0.014	46.547	-0.190	-0.190	0.000	0.000	0.000	0.000
238	A	242	ASN	0	0.038	0.030	46.598	0.278	0.278	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.039	-0.056	40.410	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.042	-0.017	45.513	0.038	0.038	0.000	0.000	0.000	0.000
241	A	245	VAL	0	-0.004	-0.003	39.799	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.002	0.000	43.249	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.013	-0.006	43.340	0.127	0.127	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.039	-0.033	40.788	-0.158	-0.158	0.000	0.000	0.000	0.000
245	A	249	PRO	0	0.014	0.012	44.972	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	250	THR	0	-0.042	-0.021	47.594	0.072	0.072	0.000	0.000	0.000	0.000
247	A	251	PHE	0	0.023	0.001	49.249	-0.095	-0.095	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.920	0.969	50.746	-5.846	-5.846	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.022	-0.002	52.892	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	254	GLN	0	-0.002	0.005	47.906	0.158	0.158	0.000	0.000	0.000	0.000
251	A	255	PRO	0	-0.028	-0.011	44.407	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.036	0.001	43.526	0.013	0.013	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.850	0.942	40.207	-7.698	-7.698	0.000	0.000	0.000	0.000
254	A	258	PRO	0	-0.006	0.000	37.368	0.061	0.061	0.000	0.000	0.000	0.000
255	A	259	PHE	0	-0.013	-0.013	33.270	0.107	0.107	0.000	0.000	0.000	0.000
256	A	260	VAL	0	-0.007	0.006	30.458	0.065	0.065	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.004	-0.002	28.537	0.192	0.192	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.005	-0.001	24.020	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.012	0.008	20.811	0.455	0.455	0.000	0.000	0.000	0.000
260	A	264	SER	0	0.017	-0.010	19.909	-0.153	-0.153	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.033	0.018	15.667	0.546	0.546	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.034	0.020	14.885	-0.721	-0.721	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.003	0.010	9.591	1.386	1.386	0.000	0.000	0.000	0.000
264	A	268	ASN	0	0.051	0.009	7.209	-5.307	-5.307	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.037	0.014	8.728	1.348	1.348	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.013	0.011	6.854	-0.762	-0.762	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.026	-0.028	3.942	5.261	5.785	0.000	-0.122	-0.403	0.001
268	A	272	PRO	0	0.029	0.009	2.080	-17.923	-15.745	4.166	-2.803	-3.540	0.025
269	A	273	ASN	0	0.003	-0.004	1.654	-15.294	-17.318	7.112	-2.469	-2.619	-0.010
270	A	274	LYS	1	0.809	0.887	5.743	-37.115	-37.115	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.900	-0.960	9.368	18.665	18.665	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.025	0.027	5.853	-1.317	-1.317	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.004	-0.006	8.894	-1.586	-1.586	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.908	0.967	10.314	-18.547	-18.547	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.915	-0.954	12.800	18.280	18.280	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.008	-0.001	11.801	-1.177	-1.177	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.024	-0.020	13.644	-1.367	-1.367	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.807	-0.889	15.936	14.903	14.903	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.032	-0.015	17.335	-1.410	-1.410	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.077	-0.034	16.073	-0.301	-0.301	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.024	-0.014	16.989	-0.631	-0.631	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.017	0.000	18.820	-0.838	-0.838	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.054	-0.037	21.228	-0.661	-0.661	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.751	-0.873	23.723	10.974	10.974	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.892	-0.950	24.032	11.715	11.715	0.000	0.000	0.000	0.000
286	A	290	GLY	0	-0.020	-0.003	21.458	0.173	0.173	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.024	-0.032	22.140	0.319	0.319	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.918	-0.942	24.021	10.575	10.575	0.000	0.000	0.000	0.000
289	A	293	ALA	0	-0.033	-0.023	22.267	-0.212	-0.212	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.071	-0.030	20.585	0.125	0.125	0.000	0.000	0.000	0.000
291	A	295	ASN	0	0.043	0.023	23.297	-0.172	-0.172	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.913	0.965	26.767	-11.647	-11.647	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.911	-0.949	23.626	12.993	12.993	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.883	0.925	25.838	-11.927	-11.927	0.000	0.000	0.000	0.000
295	A	299	PRO	0	-0.033	-0.014	26.630	0.365	0.365	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.025	-0.020	23.621	0.239	0.239	0.000	0.000	0.000	0.000
297	A	301	GLY	0	-0.033	-0.002	27.673	0.010	0.010	0.000	0.000	0.000	0.000
298	A	302	ALA	0	0.052	0.037	31.037	-0.086	-0.086	0.000	0.000	0.000	0.000
299	A	303	VAL	0	-0.010	0.001	26.991	0.522	0.522	0.000	0.000	0.000	0.000
300	A	304	ALA	0	-0.018	-0.021	25.764	-0.367	-0.367	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.026	-0.003	25.013	-0.103	-0.103	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.908	0.950	27.689	-9.918	-9.918	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.003	-0.007	28.988	-0.145	-0.145	0.000	0.000	0.000	0.000
304	A	308	TYR	0	0.087	0.042	27.699	-0.060	-0.060	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.864	-0.938	30.444	9.491	9.491	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.976	-0.985	32.377	8.669	8.669	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.977	-0.993	32.625	9.322	9.322	0.000	0.000	0.000	0.000
308	A	312	LEU	0	0.005	-0.008	30.027	-0.264	-0.264	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.034	-0.011	34.538	-0.210	-0.210	0.000	0.000	0.000	0.000
310	A	314	LYS	1	0.883	0.951	36.863	-8.792	-8.792	0.000	0.000	0.000	0.000
311	A	315	ASP	-1	-0.845	-0.917	37.641	8.134	8.134	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.026	0.007	39.403	0.092	0.092	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.859	0.921	37.231	-8.461	-8.461	0.000	0.000	0.000	0.000
314	A	318	ILE	0	-0.001	0.006	33.611	0.127	0.127	0.000	0.000	0.000	0.000
315	A	319	ALA	0	0.021	0.015	36.841	0.118	0.118	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.008	-0.005	39.151	0.012	0.012	0.000	0.000	0.000	0.000
317	A	321	THR	0	-0.020	-0.011	33.966	0.051	0.051	0.000	0.000	0.000	0.000
318	A	322	MET	0	0.025	0.016	32.202	0.070	0.070	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.940	-0.973	36.452	7.383	7.383	0.000	0.000	0.000	0.000
320	A	324	ASN	0	-0.017	-0.016	38.771	-0.295	-0.295	0.000	0.000	0.000	0.000
321	A	325	ALA	0	-0.019	-0.020	33.932	0.003	0.003	0.000	0.000	0.000	0.000
322	A	326	GLN	0	-0.046	-0.027	35.920	0.165	0.165	0.000	0.000	0.000	0.000
323	A	327	LYS	1	0.877	0.950	37.383	-7.386	-7.386	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.030	0.026	37.320	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.880	-0.948	35.962	8.415	8.415	0.000	0.000	0.000	0.000
326	A	330	ILE	0	0.042	0.021	29.607	0.154	0.154	0.000	0.000	0.000	0.000
327	A	331	MET	0	-0.056	-0.005	29.510	-0.102	-0.102	0.000	0.000	0.000	0.000
328	A	332	PRO	0	0.037	0.016	29.054	0.414	0.414	0.000	0.000	0.000	0.000
329	A	333	ASN	0	0.021	0.012	24.622	0.072	0.072	0.000	0.000	0.000	0.000
330	A	334	ILE	0	-0.006	0.008	25.437	0.407	0.407	0.000	0.000	0.000	0.000
331	A	335	PRO	0	0.032	0.004	25.906	-0.195	-0.195	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.033	-0.030	27.786	0.049	0.049	0.000	0.000	0.000	0.000
333	A	337	MET	0	0.055	0.041	30.026	-0.382	-0.382	0.000	0.000	0.000	0.000
334	A	338	SER	0	-0.035	-0.012	30.092	-0.338	-0.338	0.000	0.000	0.000	0.000
335	A	339	ALA	0	-0.034	-0.016	31.981	-0.213	-0.213	0.000	0.000	0.000	0.000
336	A	340	PHE	0	0.039	0.029	34.822	-0.268	-0.268	0.000	0.000	0.000	0.000
337	A	341	TRP	0	0.032	0.001	30.958	-0.404	-0.404	0.000	0.000	0.000	0.000
338	A	342	TYR	0	-0.037	-0.015	35.962	-0.166	-0.166	0.000	0.000	0.000	0.000
339	A	343	ALA	0	-0.008	0.005	37.917	-0.253	-0.253	0.000	0.000	0.000	0.000
340	A	344	VAL	0	0.035	0.009	39.570	-0.236	-0.236	0.000	0.000	0.000	0.000
341	A	345	ARG	1	0.932	0.968	35.155	-8.965	-8.965	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.039	-0.036	40.896	-0.178	-0.178	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.018	0.013	43.574	-0.186	-0.186	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.040	0.025	43.806	-0.203	-0.203	0.000	0.000	0.000	0.000
345	A	349	ILE	0	0.002	0.013	43.617	-0.197	-0.197	0.000	0.000	0.000	0.000
346	A	350	ASN	0	0.001	-0.020	46.645	-0.192	-0.192	0.000	0.000	0.000	0.000
347	A	351	ALA	0	0.022	0.020	49.056	-0.158	-0.158	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.003	-0.006	49.412	-0.168	-0.168	0.000	0.000	0.000	0.000
349	A	353	SER	0	-0.087	-0.037	50.953	-0.122	-0.122	0.000	0.000	0.000	0.000
350	A	354	GLY	0	-0.017	-0.008	52.769	-0.120	-0.120	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.858	0.935	48.859	-6.566	-6.566	0.000	0.000	0.000	0.000
352	A	356	GLN	0	-0.003	-0.003	49.474	0.084	0.084	0.000	0.000	0.000	0.000
353	A	357	THR	0	0.048	0.030	53.674	0.035	0.035	0.000	0.000	0.000	0.000
354	A	358	VAL	0	0.070	0.015	50.998	0.110	0.110	0.000	0.000	0.000	0.000
355	A	359	ASP	-1	-0.877	-0.959	51.013	6.054	6.054	0.000	0.000	0.000	0.000
356	A	360	GLU	-1	-0.946	-0.960	51.875	6.275	6.275	0.000	0.000	0.000	0.000
357	A	361	ALA	0	-0.040	-0.009	48.383	0.121	0.121	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.028	-0.028	45.883	0.191	0.191	0.000	0.000	0.000	0.000
359	A	363	ALA	0	0.061	0.052	46.828	0.139	0.139	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.010	-0.005	46.979	0.111	0.111	0.000	0.000	0.000	0.000
361	A	365	ALA	0	-0.039	-0.019	43.006	0.192	0.192	0.000	0.000	0.000	0.000
362	A	366	GLN	0	0.033	0.014	42.294	0.147	0.147	0.000	0.000	0.000	0.000
363	A	367	THR	0	-0.040	-0.012	42.619	0.169	0.169	0.000	0.000	0.000	0.000
364	A	368	ASN	0	-0.005	-0.032	40.829	0.210	0.210	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.025	0.015	38.254	0.259	0.259	0.000	0.000	0.000	0.000
366	A	370	ALA	0	0.023	0.019	37.219	0.296	0.296	0.000	0.000	0.000	0.000
367	A	371	ALA	0	-0.065	-0.011	38.617	0.033	0.033	0.000	0.000	0.000	0.000
368	A	372	ASN	0	-0.012	-0.030	36.089	0.307	0.307	0.000	0.000	0.000	0.000
369	A	373	LEU	0	0.111	0.056	29.753	-0.124	-0.124	0.000	0.000	0.000	0.000
370	A	374	GLU	-1	-0.969	-0.985	32.098	9.771	9.771	0.000	0.000	0.000	0.000
371	A	375	LYS	1	0.929	0.955	34.319	-7.919	-7.919	0.000	0.000	0.000	0.000
372	A	376	ILE	0	0.057	0.038	35.951	-0.174	-0.174	0.000	0.000	0.000	0.000
373	A	377	LYS	1	0.939	0.979	31.327	-10.076	-10.076	0.000	0.000	0.000	0.000
374	A	378	LYS	1	0.932	0.958	34.957	-7.982	-7.982	0.000	0.000	0.000	0.000
375	A	379	LEU	0	0.019	0.005	37.420	-0.131	-0.131	0.000	0.000	0.000	0.000
376	A	380	ARG	1	0.941	0.979	31.661	-9.784	-9.784	0.000	0.000	0.000	0.000
377	A	381	ASN	0	-0.005	-0.005	34.459	0.003	0.003	0.000	0.000	0.000	0.000
378	A	382	VAL	0	-0.067	-0.011	38.576	-0.098	-0.098	0.000	0.000	0.000	0.000
379	A	383	ILE	0	-0.009	0.014	41.248	-0.238	-0.238	0.000	0.000	0.000	0.000
380	A	406	THR	0	0.014	0.005	43.382	0.056	0.056	0.000	0.000	0.000	0.000
381	A	407	SER	0	-0.063	-0.080	44.671	-0.251	-0.251	0.000	0.000	0.000	0.000
382	A	408	ALA	0	0.026	0.032	41.694	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	409	TRP	0	0.050	0.037	41.361	0.091	0.091	0.000	0.000	0.000	0.000
384	A	410	LYS	1	0.916	0.953	45.176	-7.349	-7.349	0.000	0.000	0.000	0.000
385	A	411	VAL	0	-0.011	-0.004	48.007	0.047	0.047	0.000	0.000	0.000	0.000
386	A	412	ILE	0	0.016	0.003	48.257	-0.075	-0.075	0.000	0.000	0.000	0.000
387	A	413	LEU	0	-0.006	-0.005	51.792	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	414	TYR	0	0.026	-0.003	48.827	0.108	0.108	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.061	-0.023	55.532	-0.176	-0.176	0.000	0.000	0.000	0.000
390	A	416	ASP	-1	-0.824	-0.911	58.109	5.378	5.378	0.000	0.000	0.000	0.000
391	A	417	ASP	-1	-0.876	-0.940	60.854	5.095	5.095	0.000	0.000	0.000	0.000
392	A	418	ILE	0	-0.092	-0.033	63.909	-0.133	-0.133	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.044	0.006	65.739	0.015	0.015	0.000	0.000	0.000	0.000
394	A	420	ASN	0	-0.018	0.005	68.210	-0.038	-0.038	0.000	0.000	0.000	0.000
395	A	421	PHE	0	0.076	0.006	64.889	0.038	0.038	0.000	0.000	0.000	0.000
396	A	422	THR	0	-0.032	0.003	67.425	0.065	0.065	0.000	0.000	0.000	0.000
397	A	423	TYR	0	-0.009	-0.025	65.531	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	424	VAL	0	0.046	0.021	62.626	0.036	0.036	0.000	0.000	0.000	0.000
399	A	425	THR	0	-0.053	-0.041	64.293	0.071	0.071	0.000	0.000	0.000	0.000
400	A	426	ASP	-1	-0.893	-0.960	65.400	4.703	4.703	0.000	0.000	0.000	0.000
401	A	427	VAL	0	-0.052	-0.015	62.194	0.023	0.023	0.000	0.000	0.000	0.000
402	A	428	ILE	0	-0.005	-0.007	59.960	0.060	0.060	0.000	0.000	0.000	0.000
403	A	429	VAL	0	-0.047	-0.022	61.888	0.043	0.043	0.000	0.000	0.000	0.000
404	A	430	LYS	1	0.889	0.961	64.465	-4.954	-4.954	0.000	0.000	0.000	0.000
405	A	431	VAL	0	-0.009	0.003	58.828	0.014	0.014	0.000	0.000	0.000	0.000
406	A	432	VAL	0	-0.061	-0.032	57.475	0.087	0.087	0.000	0.000	0.000	0.000
407	A	433	GLY	0	0.006	0.011	59.643	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	434	GLN	0	-0.023	-0.030	55.746	-0.072	-0.072	0.000	0.000	0.000	0.000
409	A	435	ILE	0	0.001	0.025	57.656	-0.049	-0.049	0.000	0.000	0.000	0.000
410	A	436	SER	0	0.069	0.041	61.269	-0.072	-0.072	0.000	0.000	0.000	0.000
411	A	437	LYS	1	1.057	1.003	64.155	-4.536	-4.536	0.000	0.000	0.000	0.000
412	A	438	ALA	0	0.020	0.013	66.011	0.020	0.020	0.000	0.000	0.000	0.000
413	A	439	LYS	1	0.964	1.002	57.046	-5.616	-5.616	0.000	0.000	0.000	0.000
414	A	440	ALA	0	0.069	0.031	61.436	0.067	0.067	0.000	0.000	0.000	0.000
415	A	441	HIS	0	-0.013	0.008	62.480	0.035	0.035	0.000	0.000	0.000	0.000
416	A	442	THR	0	-0.027	-0.039	60.927	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	443	ILE	0	-0.003	0.007	57.084	0.041	0.041	0.000	0.000	0.000	0.000
418	A	444	THR	0	0.007	-0.002	59.239	0.062	0.062	0.000	0.000	0.000	0.000
419	A	445	VAL	0	0.009	0.019	61.475	0.021	0.021	0.000	0.000	0.000	0.000
420	A	446	GLU	-1	-0.943	-0.971	55.106	5.877	5.877	0.000	0.000	0.000	0.000
421	A	447	ALA	0	0.007	0.014	56.684	0.062	0.062	0.000	0.000	0.000	0.000
422	A	448	HIS	1	0.832	0.885	57.721	-5.259	-5.259	0.000	0.000	0.000	0.000
423	A	449	SER	0	-0.088	-0.027	60.043	0.004	0.004	0.000	0.000	0.000	0.000
424	A	450	THR	0	-0.005	-0.029	55.012	0.050	0.050	0.000	0.000	0.000	0.000
425	A	451	GLY	0	0.016	0.008	54.612	0.089	0.089	0.000	0.000	0.000	0.000
426	A	452	GLN	0	-0.049	-0.041	50.445	0.012	0.012	0.000	0.000	0.000	0.000
427	A	453	ALA	0	0.016	0.025	53.761	-0.036	-0.036	0.000	0.000	0.000	0.000
428	A	454	LEU	0	0.029	0.029	49.629	0.010	0.010	0.000	0.000	0.000	0.000
429	A	455	ILE	0	-0.042	-0.008	52.762	-0.128	-0.128	0.000	0.000	0.000	0.000
430	A	456	LEU	0	-0.059	-0.044	52.374	-0.081	-0.081	0.000	0.000	0.000	0.000
431	A	457	SER	0	0.079	0.030	47.849	0.104	0.104	0.000	0.000	0.000	0.000
432	A	458	THR	0	-0.085	-0.018	49.169	-0.112	-0.112	0.000	0.000	0.000	0.000
433	A	459	TRP	0	0.061	0.023	46.555	0.160	0.160	0.000	0.000	0.000	0.000
434	A	460	LYS	1	0.987	0.993	42.341	-7.675	-7.675	0.000	0.000	0.000	0.000
435	A	461	SER	0	0.009	0.009	46.637	-0.112	-0.112	0.000	0.000	0.000	0.000
436	A	462	LYS	1	0.915	0.960	49.670	-6.044	-6.044	0.000	0.000	0.000	0.000
437	A	463	ALA	0	0.019	0.012	48.632	-0.112	-0.112	0.000	0.000	0.000	0.000
438	A	464	GLU	-1	-0.861	-0.944	47.745	6.789	6.789	0.000	0.000	0.000	0.000
439	A	465	LYS	1	0.867	0.942	51.028	-5.719	-5.719	0.000	0.000	0.000	0.000
440	A	466	TYR	0	0.053	0.012	54.215	-0.079	-0.079	0.000	0.000	0.000	0.000
441	A	467	CYS	0	0.030	0.028	51.153	-0.120	-0.120	0.000	0.000	0.000	0.000
442	A	468	GLN	0	0.003	0.022	53.888	-0.170	-0.170	0.000	0.000	0.000	0.000
443	A	469	GLU	-1	-0.849	-0.948	55.606	5.383	5.383	0.000	0.000	0.000	0.000
444	A	470	LEU	0	-0.025	-0.013	55.946	-0.113	-0.113	0.000	0.000	0.000	0.000
445	A	471	GLN	0	0.010	0.011	53.849	-0.045	-0.045	0.000	0.000	0.000	0.000
446	A	472	GLN	0	-0.046	-0.025	58.257	-0.147	-0.147	0.000	0.000	0.000	0.000
447	A	473	ASN	0	-0.105	-0.056	61.073	-0.188	-0.188	0.000	0.000	0.000	0.000
448	A	474	GLY	0	0.034	0.031	61.897	-0.091	-0.091	0.000	0.000	0.000	0.000
449	A	475	LEU	0	-0.023	-0.005	58.990	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	476	THR	0	0.059	0.038	55.117	0.066	0.066	0.000	0.000	0.000	0.000
451	A	477	VAL	0	-0.029	-0.020	53.571	0.034	0.034	0.000	0.000	0.000	0.000
452	A	478	SER	0	0.014	-0.003	48.282	0.048	0.048	0.000	0.000	0.000	0.000
453	A	479	ILE	0	-0.067	-0.019	46.577	-0.073	-0.073	0.000	0.000	0.000	0.000
454	A	480	ILE	0	0.035	0.021	43.255	0.126	0.126	0.000	0.000	0.000	0.000
455	A	481	HIS	0	-0.062	-0.030	38.043	0.072	0.072	0.000	0.000	0.000	0.000
456	A	482	GLU	-1	-0.832	-0.913	39.040	7.542	7.542	0.000	0.000	0.000	0.000
457	A	483	SER	0	-0.037	-0.004	35.329	0.244	0.244	0.000	0.000	0.000	0.000

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