FMO DATABASE

FMODB ID: RM3J8

Calculation Name: 1EWK-A-Xray547

Preferred Name: Metabotropic glutamate receptor 1

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | magnesium ion

Ligand 3-letter code: NAG | EPE | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EWK

Chain ID: A

ChEMBL ID: CHEMBL4477

UniProt ID: P23385

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	444
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8661108.851166
FMO2-HF: Nuclear repulsion	8482142.315314
FMO2-HF: Total energy	-178966.535853
FMO2-MP2: Total energy	-179484.401783

3D Structure Molmil

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:36:ARG)

Summations of interaction energy for fragment #1(A:36:ARG)

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.
-423.853	-419.579	42.601	-20.432	-26.441	-0.216

Interaction energy analysis for fragmet #1(A:36:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.641 / q_NPA : 1.796

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	38	VAL	0	-0.006	-0.005	3.022	-10.517	-7.905	0.142	-1.249	-1.505	-0.007
22	A	57	PRO	0	-0.034	-0.025	4.765	1.918	1.973	-0.001	-0.001	-0.053	0.000
30	A	65	ARG	1	0.858	0.938	2.116	74.794	75.372	2.401	-1.166	-1.813	0.003
31	A	66	LYS	1	0.994	1.010	1.989	9.035	9.364	8.268	-4.394	-4.204	-0.072
32	A	67	CYS	0	-0.147	-0.073	2.927	-3.967	-4.576	4.432	-1.204	-2.619	-0.004
33	A	68	GLY	0	0.022	0.014	4.735	4.563	4.594	-0.001	-0.008	-0.022	0.000
71	A	106	ARG	1	0.840	0.891	4.281	70.720	70.905	-0.001	-0.014	-0.170	0.000
72	A	107	ASP	-1	-0.756	-0.876	2.575	-76.825	-76.017	0.303	-0.269	-0.842	-0.001
73	A	108	SER	0	0.007	-0.028	3.062	-14.646	-13.047	0.257	-0.822	-1.034	-0.008
78	A	114	VAL	0	-0.027	-0.024	2.763	-6.926	-5.598	1.859	-0.743	-2.444	0.003
79	A	115	ALA	0	0.034	0.010	4.620	-6.346	-6.208	-0.001	-0.009	-0.127	0.000
81	A	117	GLU	-1	-0.793	-0.851	1.755	-187.892	-194.227	22.434	-8.597	-7.502	-0.113
82	A	118	GLN	0	-0.036	-0.047	2.371	3.262	6.461	2.505	-1.912	-3.791	-0.017
83	A	119	SER	0	0.032	0.006	5.388	5.665	5.690	-0.001	-0.002	-0.021	0.000
301	A	367	TRP	0	-0.001	-0.015	3.443	-1.332	-1.001	0.005	-0.042	-0.294	0.000
4	A	39	ALA	0	0.014	0.026	5.894	4.488	4.488	0.000	0.000	0.000	0.000
5	A	40	ARG	1	0.830	0.897	7.475	56.625	56.625	0.000	0.000	0.000	0.000
6	A	41	MET	0	-0.012	0.021	12.279	1.461	1.461	0.000	0.000	0.000	0.000
7	A	42	ASP	-1	-0.842	-0.906	16.040	-31.791	-31.791	0.000	0.000	0.000	0.000
8	A	43	GLY	0	0.057	0.020	17.947	0.852	0.852	0.000	0.000	0.000	0.000
9	A	44	ASP	-1	-0.899	-0.919	20.725	-24.283	-24.283	0.000	0.000	0.000	0.000
10	A	45	VAL	0	-0.014	-0.012	20.663	-0.248	-0.248	0.000	0.000	0.000	0.000
11	A	46	ILE	0	-0.046	-0.002	14.329	-0.501	-0.501	0.000	0.000	0.000	0.000
12	A	47	ILE	0	0.030	0.017	15.601	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	48	GLY	0	0.033	0.020	12.053	-1.984	-1.984	0.000	0.000	0.000	0.000
14	A	49	ALA	0	-0.001	-0.005	10.576	2.543	2.543	0.000	0.000	0.000	0.000
15	A	50	LEU	0	0.008	0.013	6.877	-6.509	-6.509	0.000	0.000	0.000	0.000
16	A	51	PHE	0	0.076	0.039	8.206	4.407	4.407	0.000	0.000	0.000	0.000
17	A	52	SER	0	-0.075	-0.012	7.478	-5.131	-5.131	0.000	0.000	0.000	0.000
18	A	53	VAL	0	0.041	0.016	6.202	4.244	4.244	0.000	0.000	0.000	0.000
19	A	54	HIS	1	0.770	0.858	5.112	73.055	73.055	0.000	0.000	0.000	0.000
20	A	55	HIS	0	0.048	0.030	7.278	-0.515	-0.515	0.000	0.000	0.000	0.000
21	A	56	GLN	0	0.015	0.009	7.123	-6.083	-6.083	0.000	0.000	0.000	0.000
23	A	58	PRO	0	0.034	0.024	7.337	3.459	3.459	0.000	0.000	0.000	0.000
24	A	59	ALA	0	0.034	0.027	10.247	-2.627	-2.627	0.000	0.000	0.000	0.000
25	A	60	GLU	-1	-0.902	-0.963	12.285	-38.812	-38.812	0.000	0.000	0.000	0.000
26	A	61	LYS	1	0.790	0.883	7.723	46.064	46.064	0.000	0.000	0.000	0.000
27	A	62	VAL	0	0.006	0.010	6.925	-7.098	-7.098	0.000	0.000	0.000	0.000
28	A	63	PRO	0	-0.005	-0.010	6.954	-5.175	-5.175	0.000	0.000	0.000	0.000
29	A	64	GLU	-1	-0.852	-0.929	6.380	-55.129	-55.129	0.000	0.000	0.000	0.000
34	A	69	GLU	-1	-0.881	-0.939	7.793	-41.015	-41.015	0.000	0.000	0.000	0.000
35	A	70	ILE	0	-0.016	-0.012	9.107	-2.902	-2.902	0.000	0.000	0.000	0.000
36	A	71	ARG	1	0.823	0.899	10.528	43.731	43.731	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.719	-0.838	12.452	-30.717	-30.717	0.000	0.000	0.000	0.000
38	A	73	GLN	0	0.020	0.015	14.754	-2.673	-2.673	0.000	0.000	0.000	0.000
39	A	74	TYR	0	0.020	-0.014	12.933	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	75	GLY	0	0.006	0.003	10.601	-2.772	-2.772	0.000	0.000	0.000	0.000
41	A	76	ILE	0	-0.011	-0.002	10.863	0.038	0.038	0.000	0.000	0.000	0.000
42	A	77	GLN	0	-0.016	-0.028	12.894	0.755	0.755	0.000	0.000	0.000	0.000
43	A	78	ARG	1	0.822	0.903	13.070	35.756	35.756	0.000	0.000	0.000	0.000
44	A	79	VAL	0	-0.033	-0.014	9.622	-0.137	-0.137	0.000	0.000	0.000	0.000
45	A	80	GLU	-1	-0.756	-0.843	12.669	-34.029	-34.029	0.000	0.000	0.000	0.000
46	A	81	ALA	0	-0.001	0.011	16.009	1.483	1.483	0.000	0.000	0.000	0.000
47	A	82	MET	0	-0.027	0.000	13.949	1.361	1.361	0.000	0.000	0.000	0.000
48	A	83	PHE	0	-0.014	-0.021	12.525	0.667	0.667	0.000	0.000	0.000	0.000
49	A	84	HIS	0	0.028	0.006	17.267	0.967	0.967	0.000	0.000	0.000	0.000
50	A	85	THR	0	-0.021	-0.028	20.084	1.632	1.632	0.000	0.000	0.000	0.000
51	A	86	LEU	0	-0.011	-0.003	16.874	0.804	0.804	0.000	0.000	0.000	0.000
52	A	87	ASP	-1	-0.836	-0.889	20.956	-26.973	-26.973	0.000	0.000	0.000	0.000
53	A	88	LYS	1	0.864	0.930	22.871	23.419	23.419	0.000	0.000	0.000	0.000
54	A	89	ILE	0	0.005	0.003	22.948	0.759	0.759	0.000	0.000	0.000	0.000
55	A	90	ASN	0	-0.019	-0.014	21.565	1.013	1.013	0.000	0.000	0.000	0.000
56	A	91	ALA	0	-0.039	-0.008	25.787	0.489	0.489	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.858	-0.916	28.715	-18.535	-18.535	0.000	0.000	0.000	0.000
58	A	93	PRO	0	-0.045	-0.024	30.597	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	94	VAL	0	-0.066	-0.040	33.183	0.489	0.489	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.048	-0.025	27.205	0.023	0.023	0.000	0.000	0.000	0.000
61	A	96	LEU	0	-0.012	-0.012	25.613	-0.666	-0.666	0.000	0.000	0.000	0.000
62	A	97	PRO	0	-0.004	0.017	29.395	-0.340	-0.340	0.000	0.000	0.000	0.000
63	A	98	ASN	0	-0.054	-0.040	30.668	0.393	0.393	0.000	0.000	0.000	0.000
64	A	99	ILE	0	-0.056	-0.029	25.480	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	100	THR	0	0.012	-0.006	23.543	-0.690	-0.690	0.000	0.000	0.000	0.000
66	A	101	LEU	0	-0.002	-0.007	20.743	-0.727	-0.727	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.063	0.029	18.001	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	103	SER	0	-0.043	-0.040	13.849	-0.629	-0.629	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.809	-0.877	8.724	-57.352	-57.352	0.000	0.000	0.000	0.000
70	A	105	ILE	0	0.027	0.020	8.852	-1.018	-1.018	0.000	0.000	0.000	0.000
74	A	110	TRP	0	-0.005	-0.015	5.973	3.576	3.576	0.000	0.000	0.000	0.000
75	A	111	HIS	0	0.044	0.015	7.131	0.297	0.297	0.000	0.000	0.000	0.000
76	A	112	SER	0	0.062	0.021	8.311	-5.334	-5.334	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.012	0.002	6.970	-1.076	-1.076	0.000	0.000	0.000	0.000
80	A	116	LEU	0	0.028	0.035	7.247	1.554	1.554	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.005	-0.005	8.610	4.261	4.261	0.000	0.000	0.000	0.000
85	A	121	GLU	-1	-0.937	-0.955	4.871	-77.619	-77.619	0.000	0.000	0.000	0.000
86	A	122	PHE	0	-0.053	-0.023	8.167	1.085	1.085	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.075	-0.024	10.622	3.437	3.437	0.000	0.000	0.000	0.000
88	A	124	ARG	0	-0.086	-0.037	6.961	22.740	22.740	0.000	0.000	0.000	0.000
89	A	154	LYS	2	1.669	1.815	15.781	64.204	64.204	0.000	0.000	0.000	0.000
90	A	155	PRO	0	0.105	0.055	15.817	-2.046	-2.046	0.000	0.000	0.000	0.000
91	A	156	ILE	0	0.009	0.007	12.252	0.614	0.614	0.000	0.000	0.000	0.000
92	A	157	ALA	0	-0.005	0.000	16.013	1.032	1.032	0.000	0.000	0.000	0.000
93	A	158	GLY	0	0.067	0.018	17.345	1.474	1.474	0.000	0.000	0.000	0.000
94	A	159	VAL	0	-0.063	-0.028	12.121	-1.726	-1.726	0.000	0.000	0.000	0.000
95	A	160	ILE	0	0.032	0.020	13.910	1.729	1.729	0.000	0.000	0.000	0.000
96	A	161	GLY	0	0.001	0.006	12.650	-3.206	-3.206	0.000	0.000	0.000	0.000
97	A	162	PRO	0	-0.031	-0.012	10.286	0.290	0.290	0.000	0.000	0.000	0.000
98	A	163	GLY	0	0.048	0.010	12.248	2.429	2.429	0.000	0.000	0.000	0.000
99	A	164	SER	0	0.022	0.028	13.699	2.584	2.584	0.000	0.000	0.000	0.000
100	A	165	SER	0	0.078	0.019	15.512	-0.880	-0.880	0.000	0.000	0.000	0.000
101	A	166	SER	0	0.026	0.008	16.039	0.622	0.622	0.000	0.000	0.000	0.000
102	A	167	VAL	0	-0.041	-0.015	10.457	-1.049	-1.049	0.000	0.000	0.000	0.000
103	A	168	ALA	0	0.022	0.003	13.193	-1.638	-1.638	0.000	0.000	0.000	0.000
104	A	169	ILE	0	0.046	0.032	15.128	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	170	GLN	0	-0.054	-0.018	11.638	1.731	1.731	0.000	0.000	0.000	0.000
106	A	171	VAL	0	-0.027	-0.018	10.578	-0.718	-0.718	0.000	0.000	0.000	0.000
107	A	172	GLN	0	0.036	0.017	13.264	1.783	1.783	0.000	0.000	0.000	0.000
108	A	173	ASN	0	0.005	-0.010	16.496	2.259	2.259	0.000	0.000	0.000	0.000
109	A	174	LEU	0	-0.018	0.003	12.009	0.478	0.478	0.000	0.000	0.000	0.000
110	A	175	LEU	0	0.008	-0.009	13.197	0.869	0.869	0.000	0.000	0.000	0.000
111	A	176	GLN	0	-0.061	-0.031	16.626	2.006	2.006	0.000	0.000	0.000	0.000
112	A	177	LEU	0	-0.057	-0.020	18.061	1.364	1.364	0.000	0.000	0.000	0.000
113	A	178	PHE	0	-0.032	-0.024	16.357	0.215	0.215	0.000	0.000	0.000	0.000
114	A	179	ASP	-1	-0.867	-0.892	20.253	-24.172	-24.172	0.000	0.000	0.000	0.000
115	A	180	ILE	0	-0.010	-0.002	16.044	0.306	0.306	0.000	0.000	0.000	0.000
116	A	181	PRO	0	-0.021	-0.002	18.891	-0.481	-0.481	0.000	0.000	0.000	0.000
117	A	182	GLN	0	-0.012	-0.025	14.661	-0.705	-0.705	0.000	0.000	0.000	0.000
118	A	183	ILE	0	0.034	0.021	17.433	1.318	1.318	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.039	-0.017	17.134	-1.806	-1.806	0.000	0.000	0.000	0.000
120	A	185	TYR	0	0.029	-0.013	12.334	1.265	1.265	0.000	0.000	0.000	0.000
121	A	186	SER	0	-0.053	-0.052	17.101	0.346	0.346	0.000	0.000	0.000	0.000
122	A	187	ALA	0	-0.004	0.022	17.520	0.208	0.208	0.000	0.000	0.000	0.000
123	A	188	THR	0	0.029	-0.001	19.492	0.108	0.108	0.000	0.000	0.000	0.000
124	A	189	SER	0	-0.018	-0.020	22.361	1.407	1.407	0.000	0.000	0.000	0.000
125	A	190	ILE	0	0.075	0.034	24.082	-0.253	-0.253	0.000	0.000	0.000	0.000
126	A	191	ASP	-1	-0.766	-0.849	24.334	-23.182	-23.182	0.000	0.000	0.000	0.000
127	A	192	LEU	0	-0.065	-0.030	19.563	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	193	SER	0	-0.026	-0.046	23.684	-0.378	-0.378	0.000	0.000	0.000	0.000
129	A	194	ASP	-1	-0.840	-0.889	26.705	-20.407	-20.407	0.000	0.000	0.000	0.000
130	A	195	LYS	1	0.765	0.876	24.379	22.891	22.891	0.000	0.000	0.000	0.000
131	A	196	THR	0	-0.108	-0.077	27.824	0.050	0.050	0.000	0.000	0.000	0.000
132	A	197	LEU	0	-0.016	0.002	24.462	-0.398	-0.398	0.000	0.000	0.000	0.000
133	A	198	TYR	0	0.000	-0.009	20.986	-1.761	-1.761	0.000	0.000	0.000	0.000
134	A	199	LYS	1	0.925	0.980	23.229	22.244	22.244	0.000	0.000	0.000	0.000
135	A	200	TYR	0	-0.027	-0.067	20.730	1.010	1.010	0.000	0.000	0.000	0.000
136	A	201	PHE	0	-0.032	-0.010	18.112	-1.298	-1.298	0.000	0.000	0.000	0.000
137	A	202	LEU	0	0.010	0.017	21.081	1.347	1.347	0.000	0.000	0.000	0.000
138	A	203	ARG	1	0.692	0.814	20.942	22.631	22.631	0.000	0.000	0.000	0.000
139	A	204	VAL	0	-0.004	0.004	21.726	0.915	0.915	0.000	0.000	0.000	0.000
140	A	205	VAL	0	-0.026	-0.012	22.175	0.267	0.267	0.000	0.000	0.000	0.000
141	A	206	PRO	0	0.029	0.030	25.090	-0.075	-0.075	0.000	0.000	0.000	0.000
142	A	207	SER	0	0.049	0.023	26.282	-0.542	-0.542	0.000	0.000	0.000	0.000
143	A	208	ASP	-1	-0.746	-0.880	25.128	-22.715	-22.715	0.000	0.000	0.000	0.000
144	A	209	THR	0	-0.017	-0.008	28.372	0.496	0.496	0.000	0.000	0.000	0.000
145	A	210	LEU	0	-0.026	-0.005	31.296	0.599	0.599	0.000	0.000	0.000	0.000
146	A	211	GLN	0	-0.010	-0.008	25.663	0.607	0.607	0.000	0.000	0.000	0.000
147	A	212	ALA	0	0.012	-0.005	30.868	0.340	0.340	0.000	0.000	0.000	0.000
148	A	213	ARG	1	0.798	0.883	32.525	15.882	15.882	0.000	0.000	0.000	0.000
149	A	214	ALA	0	0.030	0.020	33.324	0.422	0.422	0.000	0.000	0.000	0.000
150	A	215	MET	0	-0.027	-0.020	29.486	0.148	0.148	0.000	0.000	0.000	0.000
151	A	216	LEU	0	-0.016	0.000	34.423	0.314	0.314	0.000	0.000	0.000	0.000
152	A	217	ASP	-1	-0.782	-0.890	37.557	-14.933	-14.933	0.000	0.000	0.000	0.000
153	A	218	ILE	0	-0.012	-0.007	34.793	0.399	0.399	0.000	0.000	0.000	0.000
154	A	219	VAL	0	-0.031	-0.018	37.070	0.297	0.297	0.000	0.000	0.000	0.000
155	A	220	LYS	1	0.815	0.889	39.752	14.618	14.618	0.000	0.000	0.000	0.000
156	A	221	ARG	1	0.787	0.898	41.836	14.249	14.249	0.000	0.000	0.000	0.000
157	A	222	TYR	0	-0.016	-0.021	40.452	0.194	0.194	0.000	0.000	0.000	0.000
158	A	223	ASN	0	-0.063	-0.026	44.265	0.208	0.208	0.000	0.000	0.000	0.000
159	A	224	TRP	0	0.004	0.003	38.489	0.021	0.021	0.000	0.000	0.000	0.000
160	A	225	THR	0	0.047	0.012	42.683	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	226	TYR	0	-0.024	-0.032	42.370	0.038	0.038	0.000	0.000	0.000	0.000
162	A	227	VAL	0	0.034	0.026	37.089	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	228	SER	0	-0.016	-0.006	34.599	0.041	0.041	0.000	0.000	0.000	0.000
164	A	229	ALA	0	-0.014	0.001	32.231	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	230	VAL	0	-0.011	-0.025	26.478	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	231	HIS	0	0.005	0.004	24.641	0.752	0.752	0.000	0.000	0.000	0.000
167	A	232	THR	0	-0.022	-0.028	18.904	0.127	0.127	0.000	0.000	0.000	0.000
168	A	233	GLU	-1	-0.838	-0.920	20.119	-24.720	-24.720	0.000	0.000	0.000	0.000
169	A	234	GLY	0	0.007	0.002	19.394	-1.595	-1.595	0.000	0.000	0.000	0.000
170	A	235	ASN	0	-0.029	-0.026	20.097	0.500	0.500	0.000	0.000	0.000	0.000
171	A	236	TYR	0	-0.020	-0.022	20.224	0.511	0.511	0.000	0.000	0.000	0.000
172	A	237	GLY	0	0.029	0.023	21.954	0.920	0.920	0.000	0.000	0.000	0.000
173	A	238	GLU	-1	-0.891	-0.950	23.797	-22.913	-22.913	0.000	0.000	0.000	0.000
174	A	239	SER	0	0.024	0.002	25.290	1.049	1.049	0.000	0.000	0.000	0.000
175	A	240	GLY	0	0.025	0.011	26.220	0.794	0.794	0.000	0.000	0.000	0.000
176	A	241	MET	0	-0.042	-0.018	27.770	1.139	1.139	0.000	0.000	0.000	0.000
177	A	242	ASP	-1	-0.918	-0.957	29.567	-19.249	-19.249	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.012	0.012	30.985	0.744	0.744	0.000	0.000	0.000	0.000
179	A	244	PHE	0	-0.018	-0.016	32.103	0.680	0.680	0.000	0.000	0.000	0.000
180	A	245	LYS	1	0.893	0.929	30.998	19.622	19.622	0.000	0.000	0.000	0.000
181	A	246	GLU	-1	-0.943	-0.957	35.443	-16.151	-16.151	0.000	0.000	0.000	0.000
182	A	247	LEU	0	0.008	-0.001	35.690	0.579	0.579	0.000	0.000	0.000	0.000
183	A	248	ALA	0	-0.018	-0.015	37.940	0.467	0.467	0.000	0.000	0.000	0.000
184	A	249	ALA	0	-0.032	-0.018	39.621	0.459	0.459	0.000	0.000	0.000	0.000
185	A	250	GLN	0	-0.054	-0.027	39.929	0.577	0.577	0.000	0.000	0.000	0.000
186	A	251	GLU	-1	-0.796	-0.867	42.667	-13.959	-13.959	0.000	0.000	0.000	0.000
187	A	252	GLY	0	-0.033	0.001	44.382	0.252	0.252	0.000	0.000	0.000	0.000
188	A	253	LEU	0	-0.055	-0.010	38.894	0.171	0.171	0.000	0.000	0.000	0.000
189	A	254	CYS	0	-0.056	-0.031	41.567	-0.223	-0.223	0.000	0.000	0.000	0.000
190	A	255	ILE	0	0.041	0.018	35.626	-0.164	-0.164	0.000	0.000	0.000	0.000
191	A	256	ALA	0	-0.027	-0.004	38.794	0.140	0.140	0.000	0.000	0.000	0.000
192	A	257	HIS	0	-0.012	-0.021	32.236	0.596	0.596	0.000	0.000	0.000	0.000
193	A	258	SER	0	0.069	0.030	31.362	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	259	ASP	-1	-0.899	-0.951	28.983	-19.610	-19.610	0.000	0.000	0.000	0.000
195	A	260	LYS	1	0.803	0.905	24.514	23.259	23.259	0.000	0.000	0.000	0.000
196	A	261	ILE	0	-0.057	-0.019	21.568	0.179	0.179	0.000	0.000	0.000	0.000
197	A	262	TYR	0	0.058	0.036	16.771	-0.818	-0.818	0.000	0.000	0.000	0.000
198	A	263	SER	0	-0.002	-0.044	16.034	1.191	1.191	0.000	0.000	0.000	0.000
199	A	264	ASN	0	-0.031	0.003	12.184	2.107	2.107	0.000	0.000	0.000	0.000
200	A	265	ALA	0	-0.022	0.001	15.563	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	266	GLY	0	0.044	0.016	18.782	0.215	0.215	0.000	0.000	0.000	0.000
202	A	267	GLU	-1	-0.820	-0.914	20.460	-22.624	-22.624	0.000	0.000	0.000	0.000
203	A	268	LYS	1	0.901	0.939	23.442	20.885	20.885	0.000	0.000	0.000	0.000
204	A	269	SER	0	-0.059	-0.033	22.896	1.181	1.181	0.000	0.000	0.000	0.000
205	A	270	PHE	0	0.080	0.049	20.230	0.814	0.814	0.000	0.000	0.000	0.000
206	A	271	ASP	-1	-0.765	-0.872	25.738	-19.950	-19.950	0.000	0.000	0.000	0.000
207	A	272	ARG	1	0.807	0.905	25.456	22.078	22.078	0.000	0.000	0.000	0.000
208	A	273	LEU	0	0.019	0.020	25.960	0.592	0.592	0.000	0.000	0.000	0.000
209	A	274	LEU	0	0.051	0.030	29.293	0.557	0.557	0.000	0.000	0.000	0.000
210	A	275	ARG	1	0.909	0.961	31.328	18.199	18.199	0.000	0.000	0.000	0.000
211	A	276	LYS	1	0.928	0.972	30.367	19.373	19.373	0.000	0.000	0.000	0.000
212	A	277	LEU	0	0.004	0.009	30.743	0.405	0.405	0.000	0.000	0.000	0.000
213	A	278	ARG	1	0.812	0.863	34.854	16.205	16.205	0.000	0.000	0.000	0.000
214	A	279	GLU	-1	-0.949	-0.974	37.283	-15.660	-15.660	0.000	0.000	0.000	0.000
215	A	280	ARG	1	0.813	0.893	37.604	15.447	15.447	0.000	0.000	0.000	0.000
216	A	281	LEU	0	-0.006	0.037	38.384	0.254	0.254	0.000	0.000	0.000	0.000
217	A	282	PRO	0	-0.004	-0.022	41.625	0.208	0.208	0.000	0.000	0.000	0.000
218	A	283	LYS	1	0.883	0.948	43.369	13.229	13.229	0.000	0.000	0.000	0.000
219	A	284	ALA	0	-0.012	-0.004	39.139	0.057	0.057	0.000	0.000	0.000	0.000
220	A	285	ARG	1	0.883	0.943	38.676	14.854	14.854	0.000	0.000	0.000	0.000
221	A	286	VAL	0	0.035	0.025	36.556	-0.328	-0.328	0.000	0.000	0.000	0.000
222	A	287	VAL	0	-0.027	-0.016	31.388	0.012	0.012	0.000	0.000	0.000	0.000
223	A	288	VAL	0	0.023	0.024	31.546	-0.259	-0.259	0.000	0.000	0.000	0.000
224	A	289	CYS	0	-0.068	-0.035	23.230	-0.927	-0.927	0.000	0.000	0.000	0.000
225	A	290	PHE	0	0.052	0.022	25.244	-0.194	-0.194	0.000	0.000	0.000	0.000
226	A	292	GLU	-1	-0.773	-0.849	16.364	-34.386	-34.386	0.000	0.000	0.000	0.000
227	A	293	GLY	0	0.035	0.005	20.182	0.584	0.584	0.000	0.000	0.000	0.000
228	A	294	MET	0	-0.013	-0.009	15.530	0.194	0.194	0.000	0.000	0.000	0.000
229	A	295	THR	0	0.004	0.008	18.921	0.631	0.631	0.000	0.000	0.000	0.000
230	A	296	VAL	0	0.007	0.010	21.331	0.845	0.845	0.000	0.000	0.000	0.000
231	A	297	ARG	1	0.821	0.881	19.641	26.740	26.740	0.000	0.000	0.000	0.000
232	A	298	GLY	0	0.024	0.015	21.814	0.462	0.462	0.000	0.000	0.000	0.000
233	A	299	LEU	0	-0.028	-0.024	22.694	0.802	0.802	0.000	0.000	0.000	0.000
234	A	300	LEU	0	0.017	0.007	25.604	0.734	0.734	0.000	0.000	0.000	0.000
235	A	301	SER	0	0.011	0.014	23.948	0.561	0.561	0.000	0.000	0.000	0.000
236	A	302	ALA	0	-0.041	-0.030	25.980	0.474	0.474	0.000	0.000	0.000	0.000
237	A	303	MET	0	-0.034	-0.017	28.163	0.574	0.574	0.000	0.000	0.000	0.000
238	A	304	ARG	1	0.804	0.878	28.501	20.239	20.239	0.000	0.000	0.000	0.000
239	A	305	ARG	1	0.770	0.869	24.561	22.526	22.526	0.000	0.000	0.000	0.000
240	A	306	LEU	0	-0.085	-0.038	30.515	0.449	0.449	0.000	0.000	0.000	0.000
241	A	307	GLY	0	0.005	0.017	33.416	0.528	0.528	0.000	0.000	0.000	0.000
242	A	308	VAL	0	-0.076	-0.036	34.187	0.504	0.504	0.000	0.000	0.000	0.000
243	A	309	VAL	0	0.073	0.015	34.465	-0.484	-0.484	0.000	0.000	0.000	0.000
244	A	310	GLY	0	0.048	0.034	35.963	0.414	0.414	0.000	0.000	0.000	0.000
245	A	311	GLU	-1	-0.799	-0.859	37.110	-15.452	-15.452	0.000	0.000	0.000	0.000
246	A	312	PHE	0	-0.023	-0.030	34.836	0.235	0.235	0.000	0.000	0.000	0.000
247	A	313	SER	0	0.008	0.008	36.590	0.135	0.135	0.000	0.000	0.000	0.000
248	A	314	LEU	0	0.002	0.001	29.824	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	315	ILE	0	0.046	0.026	32.415	0.208	0.208	0.000	0.000	0.000	0.000
250	A	316	GLY	0	0.000	0.005	28.179	-0.318	-0.318	0.000	0.000	0.000	0.000
251	A	317	SER	0	0.062	0.012	24.635	0.442	0.442	0.000	0.000	0.000	0.000
252	A	318	ASP	-1	-0.728	-0.834	22.907	-25.556	-25.556	0.000	0.000	0.000	0.000
253	A	319	GLY	0	-0.057	-0.015	20.965	-0.928	-0.928	0.000	0.000	0.000	0.000
254	A	320	TRP	0	-0.041	-0.033	21.058	-1.143	-1.143	0.000	0.000	0.000	0.000
255	A	321	ALA	0	0.023	0.002	23.792	-0.430	-0.430	0.000	0.000	0.000	0.000
256	A	322	ASP	-1	-0.761	-0.828	25.738	-21.881	-21.881	0.000	0.000	0.000	0.000
257	A	323	ARG	1	0.811	0.901	16.871	29.192	29.192	0.000	0.000	0.000	0.000
258	A	324	ASP	-1	-0.771	-0.893	23.505	-21.931	-21.931	0.000	0.000	0.000	0.000
259	A	325	GLU	-1	-0.836	-0.902	16.416	-32.782	-32.782	0.000	0.000	0.000	0.000
260	A	326	VAL	0	-0.069	-0.026	20.453	-0.769	-0.769	0.000	0.000	0.000	0.000
261	A	327	ILE	0	0.019	0.007	22.220	0.051	0.051	0.000	0.000	0.000	0.000
262	A	328	GLU	-1	-0.856	-0.889	22.540	-24.091	-24.091	0.000	0.000	0.000	0.000
263	A	329	GLY	0	0.049	0.034	24.728	-0.629	-0.629	0.000	0.000	0.000	0.000
264	A	330	TYR	0	-0.098	-0.050	23.589	0.615	0.615	0.000	0.000	0.000	0.000
265	A	331	GLU	-1	-0.771	-0.895	28.208	-20.157	-20.157	0.000	0.000	0.000	0.000
266	A	332	VAL	0	-0.033	-0.008	30.524	0.458	0.458	0.000	0.000	0.000	0.000
267	A	333	GLU	-1	-0.822	-0.902	30.102	-18.480	-18.480	0.000	0.000	0.000	0.000
268	A	334	ALA	0	-0.024	-0.009	29.027	0.043	0.043	0.000	0.000	0.000	0.000
269	A	335	ASN	0	0.004	0.001	31.078	0.043	0.043	0.000	0.000	0.000	0.000
270	A	336	GLY	0	-0.023	-0.007	34.303	0.301	0.301	0.000	0.000	0.000	0.000
271	A	337	GLY	0	-0.070	-0.024	32.117	0.144	0.144	0.000	0.000	0.000	0.000
272	A	338	ILE	0	0.030	0.020	33.053	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	339	THR	0	-0.034	-0.040	28.104	-0.228	-0.228	0.000	0.000	0.000	0.000
274	A	340	ILE	0	-0.037	-0.001	28.747	0.530	0.530	0.000	0.000	0.000	0.000
275	A	341	LYS	1	0.866	0.909	26.194	20.719	20.719	0.000	0.000	0.000	0.000
276	A	342	LEU	0	-0.018	-0.012	24.082	0.536	0.536	0.000	0.000	0.000	0.000
277	A	343	GLN	0	-0.027	-0.002	27.118	-0.395	-0.395	0.000	0.000	0.000	0.000
278	A	344	SER	0	-0.012	-0.016	25.446	-0.303	-0.303	0.000	0.000	0.000	0.000
279	A	345	PRO	0	-0.027	0.004	27.580	0.078	0.078	0.000	0.000	0.000	0.000
280	A	346	GLU	-1	-0.838	-0.912	27.340	-20.352	-20.352	0.000	0.000	0.000	0.000
281	A	347	VAL	0	0.017	0.005	24.798	0.555	0.555	0.000	0.000	0.000	0.000
282	A	348	ARG	1	0.860	0.924	26.355	19.054	19.054	0.000	0.000	0.000	0.000
283	A	349	SER	0	0.030	0.017	27.309	-0.383	-0.383	0.000	0.000	0.000	0.000
284	A	350	PHE	0	0.014	0.008	18.866	-0.461	-0.461	0.000	0.000	0.000	0.000
285	A	351	ASP	-1	-0.754	-0.843	23.632	-23.064	-23.064	0.000	0.000	0.000	0.000
286	A	352	ASP	-1	-0.893	-0.953	25.474	-20.093	-20.093	0.000	0.000	0.000	0.000
287	A	353	TYR	0	-0.035	-0.024	18.042	0.481	0.481	0.000	0.000	0.000	0.000
288	A	354	PHE	0	0.019	-0.010	17.127	-0.742	-0.742	0.000	0.000	0.000	0.000
289	A	355	LEU	0	0.014	-0.007	21.733	-0.602	-0.602	0.000	0.000	0.000	0.000
290	A	356	LYS	1	0.798	0.916	24.350	21.246	21.246	0.000	0.000	0.000	0.000
291	A	357	LEU	0	-0.062	0.000	18.083	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	358	ARG	1	0.858	0.906	21.703	23.359	23.359	0.000	0.000	0.000	0.000
293	A	359	LEU	0	-0.016	-0.012	17.543	-1.141	-1.141	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.886	-0.934	18.912	-26.322	-26.322	0.000	0.000	0.000	0.000
295	A	361	THR	0	-0.036	-0.026	21.048	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	362	ASN	0	-0.037	-0.016	15.923	-0.865	-0.865	0.000	0.000	0.000	0.000
297	A	363	THR	0	-0.001	-0.011	15.736	-1.863	-1.863	0.000	0.000	0.000	0.000
298	A	364	ARG	1	0.795	0.872	14.082	28.540	28.540	0.000	0.000	0.000	0.000
299	A	365	ASN	0	0.018	-0.009	10.678	-6.851	-6.851	0.000	0.000	0.000	0.000
300	A	366	PRO	0	-0.020	-0.012	7.311	1.215	1.215	0.000	0.000	0.000	0.000
302	A	368	PHE	0	0.035	0.028	9.519	1.707	1.707	0.000	0.000	0.000	0.000
303	A	369	PRO	0	0.039	0.004	12.247	1.714	1.714	0.000	0.000	0.000	0.000
304	A	370	GLU	-1	-0.846	-0.891	8.756	-56.787	-56.787	0.000	0.000	0.000	0.000
305	A	371	PHE	0	0.007	-0.006	12.827	1.406	1.406	0.000	0.000	0.000	0.000
306	A	372	TRP	0	0.013	-0.008	14.349	0.963	0.963	0.000	0.000	0.000	0.000
307	A	373	GLN	0	-0.017	-0.042	15.319	2.923	2.923	0.000	0.000	0.000	0.000
308	A	374	HIS	0	-0.057	-0.032	15.061	1.445	1.445	0.000	0.000	0.000	0.000
309	A	375	ARG	1	0.787	0.875	17.162	28.352	28.352	0.000	0.000	0.000	0.000
310	A	376	PHE	0	0.052	0.017	19.407	1.101	1.101	0.000	0.000	0.000	0.000
311	A	377	GLN	0	-0.042	-0.021	20.827	1.519	1.519	0.000	0.000	0.000	0.000
312	A	378	CYS	0	-0.126	-0.046	20.937	1.430	1.430	0.000	0.000	0.000	0.000
313	A	379	ARG	1	0.851	0.918	19.683	23.833	23.833	0.000	0.000	0.000	0.000
314	A	380	LEU	0	0.028	-0.002	16.994	1.333	1.333	0.000	0.000	0.000	0.000
315	A	381	PRO	0	-0.026	-0.025	19.307	-0.974	-0.974	0.000	0.000	0.000	0.000
316	A	382	GLY	0	-0.002	0.011	20.124	0.341	0.341	0.000	0.000	0.000	0.000
317	A	383	HIS	0	0.017	0.019	12.989	-1.648	-1.648	0.000	0.000	0.000	0.000
318	A	384	LEU	0	-0.003	-0.006	9.889	-0.230	-0.230	0.000	0.000	0.000	0.000
319	A	385	LEU	0	-0.026	-0.023	8.932	-2.037	-2.037	0.000	0.000	0.000	0.000
320	A	386	GLU	-1	-0.811	-0.871	12.922	-27.622	-27.622	0.000	0.000	0.000	0.000
321	A	387	ASN	0	0.036	0.014	15.609	0.344	0.344	0.000	0.000	0.000	0.000
322	A	388	PRO	0	-0.026	-0.014	16.021	1.814	1.814	0.000	0.000	0.000	0.000
323	A	389	ASN	0	-0.047	-0.029	16.221	1.657	1.657	0.000	0.000	0.000	0.000
324	A	390	PHE	0	0.007	0.022	18.018	1.458	1.458	0.000	0.000	0.000	0.000
325	A	391	LYS	1	0.960	0.965	22.620	21.378	21.378	0.000	0.000	0.000	0.000
326	A	392	LYS	1	0.903	0.972	25.246	23.330	23.330	0.000	0.000	0.000	0.000
327	A	393	VAL	0	0.014	0.003	24.382	-0.930	-0.930	0.000	0.000	0.000	0.000
328	A	395	THR	0	-0.026	-0.030	24.016	0.333	0.333	0.000	0.000	0.000	0.000
329	A	396	GLY	0	0.020	0.020	23.371	0.422	0.422	0.000	0.000	0.000	0.000
330	A	397	ASN	0	-0.089	-0.050	24.421	0.306	0.306	0.000	0.000	0.000	0.000
331	A	398	GLU	-1	-0.729	-0.831	24.118	-23.469	-23.469	0.000	0.000	0.000	0.000
332	A	399	SER	0	0.045	0.022	25.292	-0.600	-0.600	0.000	0.000	0.000	0.000
333	A	400	LEU	0	0.012	0.002	19.997	-0.266	-0.266	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.903	-0.949	23.814	-20.487	-20.487	0.000	0.000	0.000	0.000
335	A	402	GLU	-1	-0.984	-0.985	25.574	-22.038	-22.038	0.000	0.000	0.000	0.000
336	A	403	ASN	0	-0.047	-0.045	25.154	-0.370	-0.370	0.000	0.000	0.000	0.000
337	A	404	TYR	0	-0.054	-0.035	21.875	-1.290	-1.290	0.000	0.000	0.000	0.000
338	A	405	VAL	0	0.034	0.029	22.825	0.715	0.715	0.000	0.000	0.000	0.000
339	A	406	GLN	0	0.023	0.012	21.815	-1.392	-1.392	0.000	0.000	0.000	0.000
340	A	407	ASP	-1	-0.791	-0.888	18.362	-29.868	-29.868	0.000	0.000	0.000	0.000
341	A	408	SER	0	-0.023	-0.026	20.514	0.259	0.259	0.000	0.000	0.000	0.000
342	A	409	LYS	1	0.805	0.886	19.741	27.558	27.558	0.000	0.000	0.000	0.000
343	A	410	MET	0	0.012	0.023	18.601	-0.694	-0.694	0.000	0.000	0.000	0.000
344	A	411	GLY	0	0.069	0.033	21.362	-0.368	-0.368	0.000	0.000	0.000	0.000
345	A	412	PHE	0	-0.009	-0.006	21.421	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	413	VAL	0	-0.044	-0.029	16.507	-0.796	-0.796	0.000	0.000	0.000	0.000
347	A	414	ILE	0	0.029	0.006	19.111	-0.512	-0.512	0.000	0.000	0.000	0.000
348	A	415	ASN	0	0.023	0.012	21.384	0.083	0.083	0.000	0.000	0.000	0.000
349	A	416	ALA	0	0.016	0.011	18.984	0.451	0.451	0.000	0.000	0.000	0.000
350	A	417	ILE	0	-0.009	0.001	17.351	-0.216	-0.216	0.000	0.000	0.000	0.000
351	A	418	TYR	0	0.050	0.015	20.421	0.314	0.314	0.000	0.000	0.000	0.000
352	A	419	ALA	0	0.011	0.027	22.949	0.779	0.779	0.000	0.000	0.000	0.000
353	A	420	MET	0	-0.016	-0.004	17.902	0.786	0.786	0.000	0.000	0.000	0.000
354	A	421	ALA	0	0.003	0.003	22.306	0.454	0.454	0.000	0.000	0.000	0.000
355	A	422	HIS	0	0.019	-0.006	24.682	1.301	1.301	0.000	0.000	0.000	0.000
356	A	423	GLY	0	0.006	0.010	25.969	0.671	0.671	0.000	0.000	0.000	0.000
357	A	424	LEU	0	-0.017	-0.021	21.934	0.505	0.505	0.000	0.000	0.000	0.000
358	A	425	GLN	0	0.034	0.020	26.427	0.411	0.411	0.000	0.000	0.000	0.000
359	A	426	ASN	0	-0.011	-0.009	29.736	1.118	1.118	0.000	0.000	0.000	0.000
360	A	427	MET	0	-0.054	-0.009	27.346	0.314	0.314	0.000	0.000	0.000	0.000
361	A	428	HIS	0	-0.011	-0.020	30.047	0.401	0.401	0.000	0.000	0.000	0.000
362	A	429	HIS	0	0.004	-0.014	31.673	0.481	0.481	0.000	0.000	0.000	0.000
363	A	430	ALA	0	-0.027	0.001	33.925	0.591	0.591	0.000	0.000	0.000	0.000
364	A	431	LEU	0	-0.057	-0.035	30.827	0.374	0.374	0.000	0.000	0.000	0.000
365	A	432	CYS	0	-0.082	-0.025	30.042	0.134	0.134	0.000	0.000	0.000	0.000
366	A	433	PRO	0	0.059	0.040	35.121	0.101	0.101	0.000	0.000	0.000	0.000
367	A	434	GLY	0	-0.015	-0.021	38.366	0.276	0.276	0.000	0.000	0.000	0.000
368	A	435	HIS	0	-0.065	-0.030	35.218	-0.067	-0.067	0.000	0.000	0.000	0.000
369	A	436	VAL	0	0.003	0.003	34.564	-0.196	-0.196	0.000	0.000	0.000	0.000
370	A	437	GLY	0	0.093	0.048	31.422	-0.321	-0.321	0.000	0.000	0.000	0.000
371	A	438	LEU	0	-0.014	-0.005	25.316	0.382	0.382	0.000	0.000	0.000	0.000
372	A	440	ASP	-1	-0.929	-0.976	30.908	-19.137	-19.137	0.000	0.000	0.000	0.000
373	A	441	ALA	0	0.011	0.000	31.095	-0.511	-0.511	0.000	0.000	0.000	0.000
374	A	442	MET	0	-0.045	-0.018	27.070	-0.092	-0.092	0.000	0.000	0.000	0.000
375	A	443	LYS	1	0.856	0.963	26.568	19.358	19.358	0.000	0.000	0.000	0.000
376	A	444	PRO	0	0.009	-0.004	23.713	0.345	0.345	0.000	0.000	0.000	0.000
377	A	445	ILE	0	0.030	-0.001	23.045	0.778	0.778	0.000	0.000	0.000	0.000
378	A	446	ASP	-1	-0.847	-0.926	24.106	-22.498	-22.498	0.000	0.000	0.000	0.000
379	A	447	GLY	0	0.107	0.041	22.828	0.325	0.325	0.000	0.000	0.000	0.000
380	A	448	ARG	1	0.978	0.999	23.740	20.116	20.116	0.000	0.000	0.000	0.000
381	A	449	LYS	1	0.871	0.936	26.487	19.979	19.979	0.000	0.000	0.000	0.000
382	A	450	LEU	0	0.030	0.018	22.127	0.439	0.439	0.000	0.000	0.000	0.000
383	A	451	LEU	0	-0.001	0.006	23.639	0.029	0.029	0.000	0.000	0.000	0.000
384	A	452	ASP	-1	-0.919	-0.965	25.675	-19.140	-19.140	0.000	0.000	0.000	0.000
385	A	453	PHE	0	-0.035	-0.028	28.620	0.739	0.739	0.000	0.000	0.000	0.000
386	A	454	LEU	0	-0.009	0.018	22.528	0.198	0.198	0.000	0.000	0.000	0.000
387	A	455	ILE	0	-0.003	0.002	26.211	0.242	0.242	0.000	0.000	0.000	0.000
388	A	456	LYS	1	0.857	0.937	28.720	19.163	19.163	0.000	0.000	0.000	0.000
389	A	457	SER	0	-0.021	-0.014	28.380	0.479	0.479	0.000	0.000	0.000	0.000
390	A	458	SER	0	-0.042	-0.025	30.482	0.004	0.004	0.000	0.000	0.000	0.000
391	A	459	PHE	0	-0.044	-0.020	25.832	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	460	VAL	0	0.023	0.029	31.551	-0.095	-0.095	0.000	0.000	0.000	0.000
393	A	461	GLY	0	-0.006	-0.004	28.595	-0.379	-0.379	0.000	0.000	0.000	0.000
394	A	462	VAL	0	-0.052	-0.047	25.494	0.503	0.503	0.000	0.000	0.000	0.000
395	A	463	SER	0	-0.051	-0.033	28.377	0.230	0.230	0.000	0.000	0.000	0.000
396	A	464	GLY	0	-0.016	-0.001	30.876	0.535	0.535	0.000	0.000	0.000	0.000
397	A	465	GLU	-1	-0.840	-0.925	28.816	-20.252	-20.252	0.000	0.000	0.000	0.000
398	A	466	GLU	-1	-0.907	-0.959	31.360	-17.341	-17.341	0.000	0.000	0.000	0.000
399	A	467	VAL	0	-0.060	-0.024	26.555	-0.429	-0.429	0.000	0.000	0.000	0.000
400	A	468	TRP	0	0.012	-0.006	29.959	0.201	0.201	0.000	0.000	0.000	0.000
401	A	469	PHE	0	-0.029	-0.023	25.074	-0.676	-0.676	0.000	0.000	0.000	0.000
402	A	470	ASP	-1	-0.760	-0.867	29.820	-19.151	-19.151	0.000	0.000	0.000	0.000
403	A	471	GLU	-1	-0.915	-0.977	30.464	-18.405	-18.405	0.000	0.000	0.000	0.000
404	A	472	LYS	1	0.878	0.939	28.930	18.156	18.156	0.000	0.000	0.000	0.000
405	A	473	GLY	0	0.005	0.005	25.990	-0.985	-0.985	0.000	0.000	0.000	0.000
406	A	474	ASP	-1	-0.764	-0.835	25.625	-22.955	-22.955	0.000	0.000	0.000	0.000
407	A	475	ALA	0	0.032	0.022	26.890	0.569	0.569	0.000	0.000	0.000	0.000
408	A	476	PRO	0	-0.035	0.001	28.620	0.123	0.123	0.000	0.000	0.000	0.000
409	A	477	GLY	0	-0.023	-0.034	29.937	-0.497	-0.497	0.000	0.000	0.000	0.000
410	A	478	ARG	1	0.846	0.936	30.862	18.795	18.795	0.000	0.000	0.000	0.000
411	A	479	TYR	0	-0.007	-0.017	28.296	-0.922	-0.922	0.000	0.000	0.000	0.000
412	A	480	ASP	-1	-0.794	-0.897	31.145	-17.837	-17.837	0.000	0.000	0.000	0.000
413	A	481	ILE	0	-0.054	-0.034	31.737	-0.504	-0.504	0.000	0.000	0.000	0.000
414	A	482	MET	0	-0.015	-0.001	30.176	0.446	0.446	0.000	0.000	0.000	0.000
415	A	483	ASN	0	0.011	-0.003	33.352	-0.274	-0.274	0.000	0.000	0.000	0.000
416	A	484	LEU	0	-0.034	-0.001	29.710	-0.059	-0.059	0.000	0.000	0.000	0.000
417	A	485	GLN	0	0.032	0.005	33.338	0.095	0.095	0.000	0.000	0.000	0.000
418	A	486	TYR	0	-0.043	-0.038	36.051	-0.151	-0.151	0.000	0.000	0.000	0.000
419	A	487	THR	0	-0.053	-0.020	36.949	0.390	0.390	0.000	0.000	0.000	0.000
420	A	488	GLU	-1	-0.884	-0.952	39.551	-14.607	-14.607	0.000	0.000	0.000	0.000
421	A	489	ALA	0	-0.018	-0.001	39.098	0.237	0.237	0.000	0.000	0.000	0.000
422	A	490	ASN	0	-0.040	-0.009	38.360	-0.220	-0.220	0.000	0.000	0.000	0.000
423	A	491	ARG	1	0.856	0.901	29.550	18.542	18.542	0.000	0.000	0.000	0.000
424	A	492	TYR	0	0.012	0.020	32.312	0.467	0.467	0.000	0.000	0.000	0.000
425	A	493	ASP	-1	-0.796	-0.880	32.024	-18.592	-18.592	0.000	0.000	0.000	0.000
426	A	494	TYR	0	0.005	-0.017	25.766	0.432	0.432	0.000	0.000	0.000	0.000
427	A	495	VAL	0	0.026	0.027	32.111	-0.025	-0.025	0.000	0.000	0.000	0.000
428	A	496	HIS	0	-0.026	-0.023	34.367	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	497	VAL	0	0.026	0.005	35.659	0.461	0.461	0.000	0.000	0.000	0.000
430	A	498	GLY	0	0.043	0.011	36.958	0.494	0.494	0.000	0.000	0.000	0.000
431	A	499	THR	0	-0.041	-0.015	35.728	-0.409	-0.409	0.000	0.000	0.000	0.000
432	A	500	TRP	0	-0.028	-0.009	35.085	0.206	0.206	0.000	0.000	0.000	0.000
433	A	501	HIS	0	0.022	-0.015	35.255	-0.983	-0.983	0.000	0.000	0.000	0.000
434	A	502	GLU	-1	-0.905	-0.943	37.260	-15.016	-15.016	0.000	0.000	0.000	0.000
435	A	503	GLY	0	0.010	0.005	38.554	0.378	0.378	0.000	0.000	0.000	0.000
436	A	504	VAL	0	-0.053	-0.019	40.370	0.297	0.297	0.000	0.000	0.000	0.000
437	A	505	LEU	0	-0.008	-0.004	37.997	-0.366	-0.366	0.000	0.000	0.000	0.000
438	A	506	ASN	0	-0.043	-0.021	40.265	0.693	0.693	0.000	0.000	0.000	0.000
439	A	507	ILE	0	0.002	-0.003	38.620	-0.338	-0.338	0.000	0.000	0.000	0.000
440	A	508	ASP	-1	-0.822	-0.910	41.460	-13.525	-13.525	0.000	0.000	0.000	0.000
441	A	509	ASP	-1	-0.799	-0.895	42.885	-13.798	-13.798	0.000	0.000	0.000	0.000
442	A	510	TYR	0	-0.071	-0.025	44.947	0.113	0.113	0.000	0.000	0.000	0.000
443	A	511	LYS	1	0.816	0.906	40.590	14.678	14.678	0.000	0.000	0.000	0.000
444	A	512	ILE	-1	-0.925	-0.937	39.545	-14.745	-14.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ARG)