FMO DATABASE

FMODB ID: JV689

Calculation Name: 1JS8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | cu2-o2 cluster

Ligand 3-letter code: NAG | NDG | BMA | MAN | CUO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JS8

Chain ID: A

ChEMBL ID:

UniProt ID: O61363

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	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7099472.969117
FMO2-HF: Nuclear repulsion	6943582.68934
FMO2-HF: Total energy	-155890.279776
FMO2-MP2: Total energy	-156344.949035

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:2503:ALA)

Summations of interaction energy for fragment #1(A:2503:ALA)

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.
-162.398	-157.068	3.991	-4.368	-4.952	-0.044

Interaction energy analysis for fragmet #1(A:2503:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.899

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	2505	ILE	0	0.010	-0.002	3.610	1.297	2.625	0.006	-0.499	-0.835	-0.001
259	A	2763	HIS	1	0.893	0.957	4.642	34.046	34.150	-0.001	-0.006	-0.097	0.000
260	A	2764	LYS	1	0.851	0.925	5.183	18.180	18.290	-0.001	-0.004	-0.105	0.000
262	A	2766	GLY	0	-0.001	-0.005	3.633	0.004	0.216	0.005	-0.094	-0.123	0.000
263	A	2767	TYR	0	-0.064	-0.052	2.301	-22.939	-20.275	3.741	-3.531	-2.873	-0.039
264	A	2768	ASP	-1	-0.845	-0.948	2.941	-40.290	-39.366	0.242	-0.224	-0.941	-0.004
265	A	2769	TYR	0	-0.021	-0.025	4.296	0.672	0.660	-0.001	-0.010	0.022	0.000
4	A	2506	ARG	1	0.826	0.898	5.924	32.932	32.932	0.000	0.000	0.000	0.000
5	A	2507	LYS	1	0.888	0.926	8.640	24.424	24.424	0.000	0.000	0.000	0.000
6	A	2508	ASN	0	0.077	0.040	11.456	1.114	1.114	0.000	0.000	0.000	0.000
7	A	2509	VAL	0	0.043	0.019	15.062	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	2510	ASN	0	-0.048	-0.020	17.462	-0.234	-0.234	0.000	0.000	0.000	0.000
9	A	2511	SER	0	-0.048	-0.037	15.009	0.001	0.001	0.000	0.000	0.000	0.000
10	A	2512	LEU	0	-0.064	-0.015	14.479	-1.168	-1.168	0.000	0.000	0.000	0.000
11	A	2513	THR	0	0.006	-0.013	16.460	1.343	1.343	0.000	0.000	0.000	0.000
12	A	2514	PRO	0	0.038	-0.008	18.800	-0.294	-0.294	0.000	0.000	0.000	0.000
13	A	2515	SER	0	-0.018	-0.004	17.209	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	2516	ASP	-1	-0.748	-0.841	13.844	-23.005	-23.005	0.000	0.000	0.000	0.000
15	A	2517	ILE	0	0.027	0.012	16.182	-0.193	-0.193	0.000	0.000	0.000	0.000
16	A	2518	LYS	1	0.836	0.910	19.211	14.429	14.429	0.000	0.000	0.000	0.000
17	A	2519	GLU	-1	-0.897	-0.959	15.652	-17.567	-17.567	0.000	0.000	0.000	0.000
18	A	2520	LEU	0	-0.001	0.004	13.502	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	2521	ARG	1	0.783	0.869	16.914	13.648	13.648	0.000	0.000	0.000	0.000
20	A	2522	ASP	-1	-0.815	-0.882	19.758	-13.862	-13.862	0.000	0.000	0.000	0.000
21	A	2523	ALA	0	-0.027	-0.004	15.907	0.504	0.504	0.000	0.000	0.000	0.000
22	A	2524	MET	0	0.018	0.007	17.939	0.420	0.420	0.000	0.000	0.000	0.000
23	A	2525	ALA	0	0.008	0.001	19.502	0.579	0.579	0.000	0.000	0.000	0.000
24	A	2526	LYS	1	0.885	0.945	20.027	15.867	15.867	0.000	0.000	0.000	0.000
25	A	2527	VAL	0	-0.020	-0.006	17.041	0.147	0.147	0.000	0.000	0.000	0.000
26	A	2528	GLN	0	-0.034	-0.038	20.377	0.769	0.769	0.000	0.000	0.000	0.000
27	A	2529	ALA	0	-0.021	0.004	23.763	0.490	0.490	0.000	0.000	0.000	0.000
28	A	2530	ASP	-1	-0.855	-0.872	21.482	-13.761	-13.761	0.000	0.000	0.000	0.000
29	A	2531	THR	0	0.033	0.005	24.358	0.033	0.033	0.000	0.000	0.000	0.000
30	A	2532	SER	0	-0.065	-0.045	22.592	0.122	0.122	0.000	0.000	0.000	0.000
31	A	2533	ASP	-1	-0.814	-0.915	22.624	-12.330	-12.330	0.000	0.000	0.000	0.000
32	A	2534	ASN	0	-0.038	-0.035	16.629	-0.954	-0.954	0.000	0.000	0.000	0.000
33	A	2535	GLY	0	0.011	0.024	19.226	-0.656	-0.656	0.000	0.000	0.000	0.000
34	A	2536	TYR	0	-0.029	-0.059	20.491	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	2537	GLN	0	0.036	0.012	22.182	0.126	0.126	0.000	0.000	0.000	0.000
36	A	2538	LYS	1	0.831	0.947	22.757	12.318	12.318	0.000	0.000	0.000	0.000
37	A	2539	ILE	0	-0.002	-0.014	17.172	0.019	0.019	0.000	0.000	0.000	0.000
38	A	2540	ALA	0	0.024	0.014	21.047	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	2541	SER	0	-0.008	-0.017	23.532	0.435	0.435	0.000	0.000	0.000	0.000
40	A	2542	TYR	0	-0.054	-0.028	19.280	0.453	0.453	0.000	0.000	0.000	0.000
41	A	2543	HIS	0	-0.017	-0.010	22.441	-0.407	-0.407	0.000	0.000	0.000	0.000
42	A	2544	GLY	0	0.047	0.026	24.761	0.325	0.325	0.000	0.000	0.000	0.000
43	A	2545	ILE	0	-0.016	0.004	28.396	0.233	0.233	0.000	0.000	0.000	0.000
44	A	2546	PRO	0	0.030	0.015	28.934	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	2547	LEU	0	-0.019	-0.007	29.663	-0.309	-0.309	0.000	0.000	0.000	0.000
46	A	2548	SER	0	0.004	0.004	27.042	0.137	0.137	0.000	0.000	0.000	0.000
47	A	2549	CYS	0	-0.139	-0.049	25.250	-0.299	-0.299	0.000	0.000	0.000	0.000
48	A	2550	HIS	0	0.030	0.018	29.879	0.149	0.149	0.000	0.000	0.000	0.000
49	A	2551	TYR	0	-0.013	-0.011	32.881	-0.247	-0.247	0.000	0.000	0.000	0.000
50	A	2552	GLU	-1	-0.895	-0.961	35.476	-8.816	-8.816	0.000	0.000	0.000	0.000
51	A	2553	ASN	0	-0.068	-0.023	37.769	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	2554	GLY	0	0.015	0.011	37.850	0.175	0.175	0.000	0.000	0.000	0.000
53	A	2555	THR	0	-0.043	-0.020	38.018	0.004	0.004	0.000	0.000	0.000	0.000
54	A	2556	ALA	0	0.015	-0.004	34.060	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	2557	TYR	0	-0.040	-0.034	29.151	0.238	0.238	0.000	0.000	0.000	0.000
56	A	2558	ALA	0	0.035	0.020	29.279	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	2560	CYS	-1	-0.734	-0.783	24.056	-11.874	-11.874	0.000	0.000	0.000	0.000
58	A	2561	GLN	0	0.007	0.006	23.475	0.345	0.345	0.000	0.000	0.000	0.000
59	A	2562	HIS	1	0.770	0.804	24.222	11.330	11.330	0.000	0.000	0.000	0.000
60	A	2563	GLY	0	0.007	-0.003	26.804	0.303	0.303	0.000	0.000	0.000	0.000
61	A	2564	MET	0	-0.069	-0.038	25.845	0.387	0.387	0.000	0.000	0.000	0.000
62	A	2565	VAL	0	0.050	0.025	23.836	-0.474	-0.474	0.000	0.000	0.000	0.000
63	A	2566	THR	0	-0.029	-0.033	21.819	-0.356	-0.356	0.000	0.000	0.000	0.000
64	A	2567	PHE	0	-0.003	0.023	21.084	-0.659	-0.659	0.000	0.000	0.000	0.000
65	A	2568	PRO	0	0.022	0.015	18.058	-0.527	-0.527	0.000	0.000	0.000	0.000
66	A	2569	ASN	0	-0.050	-0.031	16.456	-0.417	-0.417	0.000	0.000	0.000	0.000
67	A	2570	TRP	0	0.003	-0.007	16.549	-1.104	-1.104	0.000	0.000	0.000	0.000
68	A	2571	HIS	0	0.010	0.001	17.746	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	2572	ARG	1	0.764	0.895	11.548	20.695	20.695	0.000	0.000	0.000	0.000
70	A	2573	LEU	0	-0.048	-0.019	12.931	-1.606	-1.606	0.000	0.000	0.000	0.000
71	A	2574	LEU	0	0.018	0.013	14.819	-0.596	-0.596	0.000	0.000	0.000	0.000
72	A	2575	THR	0	-0.019	-0.022	12.117	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	2576	LYS	1	0.801	0.889	6.706	33.768	33.768	0.000	0.000	0.000	0.000
74	A	2577	GLN	0	-0.043	-0.024	11.675	-0.627	-0.627	0.000	0.000	0.000	0.000
75	A	2578	MET	0	0.029	0.030	14.531	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	2579	GLU	-1	-0.787	-0.859	8.065	-33.223	-33.223	0.000	0.000	0.000	0.000
77	A	2580	ASP	-1	-0.790	-0.880	8.685	-31.922	-31.922	0.000	0.000	0.000	0.000
78	A	2581	ALA	0	0.019	0.022	11.036	0.268	0.268	0.000	0.000	0.000	0.000
79	A	2582	LEU	0	0.000	-0.004	12.880	0.713	0.713	0.000	0.000	0.000	0.000
80	A	2583	VAL	0	-0.016	-0.006	8.009	0.111	0.111	0.000	0.000	0.000	0.000
81	A	2584	ALA	0	-0.058	-0.024	11.272	0.711	0.711	0.000	0.000	0.000	0.000
82	A	2585	LYS	1	0.755	0.865	13.841	17.344	17.344	0.000	0.000	0.000	0.000
83	A	2586	GLY	0	0.002	-0.004	14.393	1.296	1.296	0.000	0.000	0.000	0.000
84	A	2587	SER	0	-0.028	-0.012	11.741	0.100	0.100	0.000	0.000	0.000	0.000
85	A	2588	HIS	0	-0.011	-0.018	9.591	-2.351	-2.351	0.000	0.000	0.000	0.000
86	A	2589	VAL	0	-0.064	-0.027	8.606	-4.415	-4.415	0.000	0.000	0.000	0.000
87	A	2590	GLY	0	0.031	0.014	8.223	0.774	0.774	0.000	0.000	0.000	0.000
88	A	2591	ILE	0	-0.015	-0.013	9.079	2.310	2.310	0.000	0.000	0.000	0.000
89	A	2592	PRO	0	-0.017	0.016	11.574	-0.597	-0.597	0.000	0.000	0.000	0.000
90	A	2593	TYR	0	-0.045	-0.055	11.793	1.842	1.842	0.000	0.000	0.000	0.000
91	A	2594	TRP	0	0.007	-0.013	14.751	0.258	0.258	0.000	0.000	0.000	0.000
92	A	2595	ASP	-1	-0.802	-0.878	18.207	-14.285	-14.285	0.000	0.000	0.000	0.000
93	A	2596	TRP	0	-0.051	-0.011	19.560	0.611	0.611	0.000	0.000	0.000	0.000
94	A	2597	THR	0	-0.013	-0.039	21.344	0.601	0.601	0.000	0.000	0.000	0.000
95	A	2598	THR	0	-0.056	-0.041	21.654	0.721	0.721	0.000	0.000	0.000	0.000
96	A	2599	THR	0	-0.020	-0.001	24.273	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	2600	PHE	0	-0.046	-0.012	25.428	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	2601	ALA	0	0.090	0.044	27.961	0.209	0.209	0.000	0.000	0.000	0.000
99	A	2602	ASN	0	-0.084	-0.047	28.602	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	2603	LEU	0	0.045	0.029	25.837	-0.336	-0.336	0.000	0.000	0.000	0.000
101	A	2604	PRO	0	0.013	0.010	21.790	0.180	0.180	0.000	0.000	0.000	0.000
102	A	2605	VAL	0	0.051	0.009	24.360	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	2606	LEU	0	0.002	0.012	18.433	0.210	0.210	0.000	0.000	0.000	0.000
104	A	2607	VAL	0	0.012	0.005	22.127	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	2608	THR	0	-0.014	-0.002	24.700	0.360	0.360	0.000	0.000	0.000	0.000
106	A	2609	GLU	-1	-0.853	-0.890	26.116	-11.768	-11.768	0.000	0.000	0.000	0.000
107	A	2610	GLU	-1	-0.896	-0.952	28.668	-9.396	-9.396	0.000	0.000	0.000	0.000
108	A	2611	LYS	1	0.876	0.941	31.092	9.210	9.210	0.000	0.000	0.000	0.000
109	A	2612	ASP	-1	-0.919	-0.968	28.530	-10.781	-10.781	0.000	0.000	0.000	0.000
110	A	2613	ASN	0	-0.007	-0.010	24.507	-1.101	-1.101	0.000	0.000	0.000	0.000
111	A	2614	SER	0	-0.001	-0.006	22.229	0.192	0.192	0.000	0.000	0.000	0.000
112	A	2615	PHE	0	0.025	-0.012	17.104	-0.363	-0.363	0.000	0.000	0.000	0.000
113	A	2616	HIS	0	-0.073	-0.031	23.232	0.200	0.200	0.000	0.000	0.000	0.000
114	A	2617	HIS	0	-0.031	-0.011	26.902	0.039	0.039	0.000	0.000	0.000	0.000
115	A	2618	ALA	0	0.028	0.014	25.371	-0.423	-0.423	0.000	0.000	0.000	0.000
116	A	2619	HIS	0	0.012	0.002	27.497	0.575	0.575	0.000	0.000	0.000	0.000
117	A	2620	ILE	0	-0.008	0.004	28.691	-0.439	-0.439	0.000	0.000	0.000	0.000
118	A	2621	ASP	-1	-0.835	-0.918	30.447	-10.001	-10.001	0.000	0.000	0.000	0.000
119	A	2622	VAL	0	-0.059	-0.042	31.849	0.326	0.326	0.000	0.000	0.000	0.000
120	A	2623	ALA	0	-0.012	-0.007	33.940	0.264	0.264	0.000	0.000	0.000	0.000
121	A	2624	ASN	0	-0.106	-0.031	35.285	0.255	0.255	0.000	0.000	0.000	0.000
122	A	2625	THR	0	0.009	-0.004	34.785	0.190	0.190	0.000	0.000	0.000	0.000
123	A	2626	ASP	-1	-0.847	-0.927	32.044	-10.054	-10.054	0.000	0.000	0.000	0.000
124	A	2627	THR	0	-0.053	-0.024	27.378	0.077	0.077	0.000	0.000	0.000	0.000
125	A	2628	THR	0	-0.022	-0.026	30.686	0.117	0.117	0.000	0.000	0.000	0.000
126	A	2629	ARG	1	0.770	0.852	25.523	11.321	11.321	0.000	0.000	0.000	0.000
127	A	2630	SER	0	-0.059	-0.030	31.883	0.313	0.313	0.000	0.000	0.000	0.000
128	A	2631	PRO	0	0.008	0.005	31.276	0.048	0.048	0.000	0.000	0.000	0.000
129	A	2632	ARG	1	0.839	0.906	33.285	8.766	8.766	0.000	0.000	0.000	0.000
130	A	2633	ALA	0	0.084	0.025	34.117	-0.204	-0.204	0.000	0.000	0.000	0.000
131	A	2634	GLN	0	-0.014	0.006	33.996	0.011	0.011	0.000	0.000	0.000	0.000
132	A	2635	LEU	0	-0.050	-0.024	27.713	-0.275	-0.275	0.000	0.000	0.000	0.000
133	A	2636	PHE	0	-0.018	-0.007	30.443	-0.232	-0.232	0.000	0.000	0.000	0.000
134	A	2637	ASP	-1	-0.931	-0.958	32.970	-7.986	-7.986	0.000	0.000	0.000	0.000
135	A	2638	ASP	-1	-0.769	-0.881	32.617	-9.262	-9.262	0.000	0.000	0.000	0.000
136	A	2639	PRO	0	-0.057	-0.046	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	2640	ASP	-1	-0.912	-0.957	32.293	-8.841	-8.841	0.000	0.000	0.000	0.000
138	A	2641	LYS	1	0.774	0.878	34.714	8.219	8.219	0.000	0.000	0.000	0.000
139	A	2642	GLY	0	-0.011	-0.003	34.404	0.177	0.177	0.000	0.000	0.000	0.000
140	A	2643	ASP	-1	-0.859	-0.894	34.329	-8.331	-8.331	0.000	0.000	0.000	0.000
141	A	2644	LYS	1	0.959	0.975	31.099	8.436	8.436	0.000	0.000	0.000	0.000
142	A	2645	SER	0	0.061	0.033	27.356	0.211	0.211	0.000	0.000	0.000	0.000
143	A	2646	PHE	0	-0.008	-0.018	29.672	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	2647	PHE	0	0.001	-0.008	25.533	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	2648	TYR	0	-0.015	-0.004	24.756	-0.371	-0.371	0.000	0.000	0.000	0.000
146	A	2649	ARG	1	0.836	0.901	26.842	9.080	9.080	0.000	0.000	0.000	0.000
147	A	2650	GLN	0	-0.021	-0.001	27.522	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	2651	ILE	0	-0.015	-0.011	21.562	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	2652	ALA	0	0.025	0.016	24.361	-0.292	-0.292	0.000	0.000	0.000	0.000
150	A	2653	LEU	0	0.039	0.028	26.259	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	2654	ALA	0	-0.010	-0.016	23.928	0.046	0.046	0.000	0.000	0.000	0.000
152	A	2655	LEU	0	-0.044	-0.030	19.754	-0.251	-0.251	0.000	0.000	0.000	0.000
153	A	2656	GLU	-1	-0.750	-0.835	23.494	-9.798	-9.798	0.000	0.000	0.000	0.000
154	A	2657	GLN	0	-0.057	-0.006	25.640	0.417	0.417	0.000	0.000	0.000	0.000
155	A	2658	THR	0	0.054	0.023	24.736	-0.471	-0.471	0.000	0.000	0.000	0.000
156	A	2659	ASP	-1	-0.808	-0.908	25.406	-11.079	-11.079	0.000	0.000	0.000	0.000
157	A	2660	PHE	0	0.010	-0.009	19.512	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	2661	CYS	0	-0.042	-0.004	23.677	0.074	0.074	0.000	0.000	0.000	0.000
159	A	2662	ASP	-1	-0.785	-0.874	26.386	-9.662	-9.662	0.000	0.000	0.000	0.000
160	A	2663	PHE	0	-0.027	-0.009	19.061	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	2664	GLU	0	-0.048	-0.052	22.690	0.124	0.124	0.000	0.000	0.000	0.000
162	A	2665	ILE	0	-0.016	0.005	24.124	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	2666	GLN	0	0.006	0.001	26.444	0.298	0.298	0.000	0.000	0.000	0.000
164	A	2667	PHE	0	-0.012	-0.007	17.838	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	2668	GLU	-1	-0.766	-0.855	23.819	-11.569	-11.569	0.000	0.000	0.000	0.000
166	A	2669	ILE	0	-0.024	0.001	24.818	0.073	0.073	0.000	0.000	0.000	0.000
167	A	2670	GLY	0	0.028	0.017	26.083	0.204	0.204	0.000	0.000	0.000	0.000
168	A	2671	HIS	0	-0.034	-0.039	21.602	-0.258	-0.258	0.000	0.000	0.000	0.000
169	A	2672	ASN	0	-0.024	-0.026	24.303	-0.301	-0.301	0.000	0.000	0.000	0.000
170	A	2673	ALA	0	0.001	0.001	27.430	0.240	0.240	0.000	0.000	0.000	0.000
171	A	2674	ILE	0	0.005	0.009	23.428	0.277	0.277	0.000	0.000	0.000	0.000
172	A	2675	HIS	0	-0.013	0.003	23.746	-0.362	-0.362	0.000	0.000	0.000	0.000
173	A	2676	SER	0	-0.029	-0.059	27.365	0.228	0.228	0.000	0.000	0.000	0.000
174	A	2677	TRP	0	-0.008	-0.027	30.351	0.232	0.232	0.000	0.000	0.000	0.000
175	A	2678	VAL	0	0.053	0.049	26.315	0.125	0.125	0.000	0.000	0.000	0.000
176	A	2679	GLY	0	0.008	0.005	29.632	0.120	0.120	0.000	0.000	0.000	0.000
177	A	2680	GLY	0	0.067	0.050	31.392	0.272	0.272	0.000	0.000	0.000	0.000
178	A	2681	SER	0	-0.035	-0.013	34.744	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	2682	SER	0	-0.084	-0.045	33.793	0.100	0.100	0.000	0.000	0.000	0.000
180	A	2683	PRO	0	0.000	0.000	34.852	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	2684	TYR	0	0.020	0.006	32.714	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	2685	GLY	0	0.117	0.056	30.140	-0.292	-0.292	0.000	0.000	0.000	0.000
183	A	2686	MET	0	-0.034	-0.020	23.505	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	2687	SER	0	0.024	0.024	28.003	-0.258	-0.258	0.000	0.000	0.000	0.000
185	A	2688	THR	0	-0.012	0.010	30.533	0.199	0.199	0.000	0.000	0.000	0.000
186	A	2689	LEU	0	0.039	0.029	27.792	-0.356	-0.356	0.000	0.000	0.000	0.000
187	A	2690	HIS	0	-0.089	-0.058	28.485	-0.304	-0.304	0.000	0.000	0.000	0.000
188	A	2691	TYR	0	0.102	0.032	29.156	-0.147	-0.147	0.000	0.000	0.000	0.000
189	A	2692	THR	0	-0.031	-0.018	24.961	-0.342	-0.342	0.000	0.000	0.000	0.000
190	A	2693	SER	0	-0.056	-0.029	22.772	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	2694	TYR	0	0.029	-0.002	22.981	-0.576	-0.576	0.000	0.000	0.000	0.000
192	A	2695	ASP	-1	-0.736	-0.817	24.946	-12.210	-12.210	0.000	0.000	0.000	0.000
193	A	2696	PRO	0	0.026	0.020	21.215	-0.567	-0.567	0.000	0.000	0.000	0.000
194	A	2697	LEU	0	-0.023	-0.013	20.041	-0.867	-0.867	0.000	0.000	0.000	0.000
195	A	2698	PHE	0	0.024	0.007	19.345	-0.346	-0.346	0.000	0.000	0.000	0.000
196	A	2699	TYR	0	-0.017	-0.031	16.119	-0.821	-0.821	0.000	0.000	0.000	0.000
197	A	2700	LEU	0	0.000	0.009	15.810	-1.040	-1.040	0.000	0.000	0.000	0.000
198	A	2701	HIS	0	0.045	0.017	16.921	-0.818	-0.818	0.000	0.000	0.000	0.000
199	A	2702	HIS	0	0.009	0.003	16.699	-0.727	-0.727	0.000	0.000	0.000	0.000
200	A	2703	SER	0	-0.026	-0.022	12.051	-0.778	-0.778	0.000	0.000	0.000	0.000
201	A	2704	ASN	0	0.024	-0.006	13.429	-1.358	-1.358	0.000	0.000	0.000	0.000
202	A	2705	THR	0	-0.016	-0.005	15.894	0.347	0.347	0.000	0.000	0.000	0.000
203	A	2706	ASP	-1	-0.710	-0.824	10.855	-23.470	-23.470	0.000	0.000	0.000	0.000
204	A	2707	ARG	1	0.837	0.948	12.204	19.018	19.018	0.000	0.000	0.000	0.000
205	A	2708	ILE	0	0.019	0.010	13.206	0.112	0.112	0.000	0.000	0.000	0.000
206	A	2709	TRP	0	-0.024	-0.009	15.026	0.187	0.187	0.000	0.000	0.000	0.000
207	A	2710	SER	0	-0.025	-0.032	11.093	-0.385	-0.385	0.000	0.000	0.000	0.000
208	A	2711	VAL	0	-0.006	-0.003	13.051	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	2712	TRP	0	0.018	0.016	15.712	0.149	0.149	0.000	0.000	0.000	0.000
210	A	2713	GLN	0	-0.065	-0.050	13.232	-0.380	-0.380	0.000	0.000	0.000	0.000
211	A	2714	ALA	0	-0.021	-0.016	13.935	0.242	0.242	0.000	0.000	0.000	0.000
212	A	2715	LEU	0	0.044	0.022	15.760	0.383	0.383	0.000	0.000	0.000	0.000
213	A	2716	GLN	0	0.006	0.001	19.036	0.816	0.816	0.000	0.000	0.000	0.000
214	A	2717	LYS	1	0.858	0.931	14.196	18.416	18.416	0.000	0.000	0.000	0.000
215	A	2718	TYR	0	-0.031	-0.010	18.695	0.136	0.136	0.000	0.000	0.000	0.000
216	A	2719	ARG	1	0.790	0.878	20.790	12.690	12.690	0.000	0.000	0.000	0.000
217	A	2720	GLY	0	-0.036	-0.002	22.244	0.494	0.494	0.000	0.000	0.000	0.000
218	A	2721	LEU	0	-0.027	-0.006	22.596	0.366	0.366	0.000	0.000	0.000	0.000
219	A	2722	PRO	0	-0.052	-0.033	21.108	-0.705	-0.705	0.000	0.000	0.000	0.000
220	A	2723	TYR	0	0.082	0.041	13.942	0.139	0.139	0.000	0.000	0.000	0.000
221	A	2724	ASN	0	-0.018	-0.026	12.584	-0.796	-0.796	0.000	0.000	0.000	0.000
222	A	2725	THR	0	-0.026	-0.005	16.794	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	2726	ALA	0	0.047	0.020	20.337	0.061	0.061	0.000	0.000	0.000	0.000
224	A	2727	ASN	0	0.023	0.002	23.468	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	2729	GLU	-1	-0.769	-0.896	26.837	-10.466	-10.466	0.000	0.000	0.000	0.000
226	A	2730	ILE	0	0.035	0.011	26.560	-0.174	-0.174	0.000	0.000	0.000	0.000
227	A	2731	ASN	0	-0.028	-0.012	27.129	-0.215	-0.215	0.000	0.000	0.000	0.000
228	A	2732	LYS	1	0.893	0.929	26.494	10.063	10.063	0.000	0.000	0.000	0.000
229	A	2733	LEU	0	0.054	0.035	21.600	-0.366	-0.366	0.000	0.000	0.000	0.000
230	A	2734	VAL	0	-0.039	-0.012	22.618	-0.569	-0.569	0.000	0.000	0.000	0.000
231	A	2735	LYS	1	0.877	0.951	24.910	10.447	10.447	0.000	0.000	0.000	0.000
232	A	2736	PRO	0	-0.014	-0.002	23.187	-0.506	-0.506	0.000	0.000	0.000	0.000
233	A	2737	LEU	0	-0.012	-0.008	18.665	0.492	0.492	0.000	0.000	0.000	0.000
234	A	2738	LYS	1	0.906	0.979	21.879	9.856	9.856	0.000	0.000	0.000	0.000
235	A	2739	PRO	0	0.100	0.045	22.242	0.026	0.026	0.000	0.000	0.000	0.000
236	A	2740	PHE	0	0.015	0.002	17.832	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	2741	ASN	0	0.018	-0.005	19.741	-0.447	-0.447	0.000	0.000	0.000	0.000
238	A	2742	LEU	0	-0.023	0.001	21.984	0.378	0.378	0.000	0.000	0.000	0.000
239	A	2743	ASP	-1	-0.843	-0.929	22.487	-13.015	-13.015	0.000	0.000	0.000	0.000
240	A	2744	THR	0	-0.036	-0.021	23.450	-0.282	-0.282	0.000	0.000	0.000	0.000
241	A	2745	ASN	0	-0.008	0.001	17.087	-0.324	-0.324	0.000	0.000	0.000	0.000
242	A	2746	PRO	0	0.004	0.008	18.322	-0.266	-0.266	0.000	0.000	0.000	0.000
243	A	2747	ASN	0	-0.021	-0.009	11.721	-1.034	-1.034	0.000	0.000	0.000	0.000
244	A	2748	ALA	0	0.049	0.005	14.145	0.178	0.178	0.000	0.000	0.000	0.000
245	A	2749	VAL	0	0.000	0.011	8.650	0.265	0.265	0.000	0.000	0.000	0.000
246	A	2750	THR	0	0.034	0.005	12.000	0.771	0.771	0.000	0.000	0.000	0.000
247	A	2751	LYS	1	0.859	0.937	14.163	14.993	14.993	0.000	0.000	0.000	0.000
248	A	2752	ALA	0	-0.040	-0.006	14.150	0.897	0.897	0.000	0.000	0.000	0.000
249	A	2753	HIS	0	-0.071	-0.046	11.301	0.057	0.057	0.000	0.000	0.000	0.000
250	A	2754	SER	0	0.018	0.013	15.520	0.495	0.495	0.000	0.000	0.000	0.000
251	A	2755	THR	0	0.001	-0.005	18.536	1.058	1.058	0.000	0.000	0.000	0.000
252	A	2756	GLY	0	0.084	0.045	18.329	-0.832	-0.832	0.000	0.000	0.000	0.000
253	A	2757	ALA	0	-0.030	-0.026	18.231	-0.715	-0.715	0.000	0.000	0.000	0.000
254	A	2758	THR	0	-0.041	-0.006	16.122	-0.216	-0.216	0.000	0.000	0.000	0.000
255	A	2759	SER	0	0.003	-0.014	13.784	-1.249	-1.249	0.000	0.000	0.000	0.000
256	A	2760	PHE	0	0.032	0.031	13.404	-0.852	-0.852	0.000	0.000	0.000	0.000
257	A	2761	ASP	-1	-0.872	-0.930	9.557	-27.017	-27.017	0.000	0.000	0.000	0.000
258	A	2762	TYR	0	0.042	0.020	6.313	-0.250	-0.250	0.000	0.000	0.000	0.000
261	A	2765	LEU	0	-0.005	0.012	7.587	0.419	0.419	0.000	0.000	0.000	0.000
266	A	2770	ASP	-1	-0.822	-0.883	7.723	-24.551	-24.551	0.000	0.000	0.000	0.000
267	A	2771	ASN	0	-0.004	-0.002	9.457	1.560	1.560	0.000	0.000	0.000	0.000
268	A	2772	LEU	0	-0.025	-0.011	10.676	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	2773	ASN	0	0.036	0.023	13.621	0.426	0.426	0.000	0.000	0.000	0.000
270	A	2774	PHE	0	0.026	0.014	17.034	-0.377	-0.377	0.000	0.000	0.000	0.000
271	A	2775	HIS	0	0.043	0.002	19.552	0.723	0.723	0.000	0.000	0.000	0.000
272	A	2776	GLY	0	-0.043	-0.015	20.869	0.462	0.462	0.000	0.000	0.000	0.000
273	A	2777	MET	0	-0.008	0.025	21.584	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	2778	THR	0	-0.086	-0.081	18.611	-0.892	-0.892	0.000	0.000	0.000	0.000
275	A	2779	ILE	0	0.006	-0.009	16.122	0.442	0.442	0.000	0.000	0.000	0.000
276	A	2780	PRO	0	-0.019	-0.020	19.308	0.423	0.423	0.000	0.000	0.000	0.000
277	A	2781	GLU	-1	-0.804	-0.866	22.438	-12.465	-12.465	0.000	0.000	0.000	0.000
278	A	2782	LEU	0	-0.008	0.005	20.115	0.381	0.381	0.000	0.000	0.000	0.000
279	A	2783	GLU	-1	-0.781	-0.887	23.392	-11.244	-11.244	0.000	0.000	0.000	0.000
280	A	2784	GLU	-1	-0.952	-0.981	24.911	-10.214	-10.214	0.000	0.000	0.000	0.000
281	A	2785	HIS	0	-0.010	-0.004	26.775	0.218	0.218	0.000	0.000	0.000	0.000
282	A	2786	LEU	0	-0.058	-0.034	23.994	0.232	0.232	0.000	0.000	0.000	0.000
283	A	2787	LYS	1	0.871	0.929	28.294	10.844	10.844	0.000	0.000	0.000	0.000
284	A	2788	GLU	-1	-0.887	-0.933	30.968	-9.226	-9.226	0.000	0.000	0.000	0.000
285	A	2789	ILE	0	-0.046	-0.021	29.714	0.292	0.292	0.000	0.000	0.000	0.000
286	A	2790	GLN	0	-0.093	-0.053	30.018	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	2791	HIS	0	-0.007	0.003	34.158	0.190	0.190	0.000	0.000	0.000	0.000
288	A	2792	GLU	-1	-0.967	-0.971	37.091	-7.320	-7.320	0.000	0.000	0.000	0.000
289	A	2793	ASP	-1	-0.895	-0.936	38.369	-7.333	-7.333	0.000	0.000	0.000	0.000
290	A	2794	ARG	1	0.786	0.857	32.506	8.934	8.934	0.000	0.000	0.000	0.000
291	A	2795	VAL	0	-0.013	-0.009	39.651	0.048	0.048	0.000	0.000	0.000	0.000
292	A	2796	PHE	0	0.003	-0.001	33.962	-0.161	-0.161	0.000	0.000	0.000	0.000
293	A	2797	ALA	0	0.013	0.012	38.859	0.213	0.213	0.000	0.000	0.000	0.000
294	A	2798	GLY	0	0.008	-0.005	37.304	-0.267	-0.267	0.000	0.000	0.000	0.000
295	A	2799	PHE	0	-0.002	-0.006	36.317	0.264	0.264	0.000	0.000	0.000	0.000
296	A	2800	LEU	0	0.010	0.012	36.124	-0.218	-0.218	0.000	0.000	0.000	0.000
297	A	2801	LEU	0	-0.004	-0.002	32.853	0.125	0.125	0.000	0.000	0.000	0.000
298	A	2802	ARG	1	0.955	0.956	34.921	7.667	7.667	0.000	0.000	0.000	0.000
299	A	2803	THR	0	0.007	0.013	34.209	0.092	0.092	0.000	0.000	0.000	0.000
300	A	2804	ILE	0	-0.020	-0.016	35.897	0.281	0.281	0.000	0.000	0.000	0.000
301	A	2805	GLY	0	0.007	0.021	36.575	0.212	0.212	0.000	0.000	0.000	0.000
302	A	2806	GLN	0	-0.048	-0.038	36.218	0.143	0.143	0.000	0.000	0.000	0.000
303	A	2807	SER	0	0.017	-0.001	32.124	-0.132	-0.132	0.000	0.000	0.000	0.000
304	A	2808	ALA	0	-0.045	-0.026	34.455	0.277	0.277	0.000	0.000	0.000	0.000
305	A	2809	ASP	-1	-0.774	-0.839	34.587	-9.127	-9.127	0.000	0.000	0.000	0.000
306	A	2810	VAL	0	-0.032	-0.019	36.310	0.324	0.324	0.000	0.000	0.000	0.000
307	A	2811	ASN	0	-0.024	-0.016	37.552	-0.203	-0.203	0.000	0.000	0.000	0.000
308	A	2812	PHE	0	-0.014	-0.011	37.520	0.143	0.143	0.000	0.000	0.000	0.000
309	A	2813	ASP	-1	-0.845	-0.909	42.156	-6.952	-6.952	0.000	0.000	0.000	0.000
310	A	2814	VAL	0	0.006	-0.009	43.696	0.002	0.002	0.000	0.000	0.000	0.000
311	A	2815	CYS	0	-0.093	-0.043	46.380	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	2816	THR	0	0.076	0.008	50.220	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	2817	LYS	1	0.776	0.872	53.235	5.766	5.766	0.000	0.000	0.000	0.000
314	A	2818	ASP	-1	-0.917	-0.936	56.209	-5.473	-5.473	0.000	0.000	0.000	0.000
315	A	2819	GLY	0	-0.033	-0.014	55.012	0.067	0.067	0.000	0.000	0.000	0.000
316	A	2820	GLU	-1	-0.945	-0.959	52.518	-5.889	-5.889	0.000	0.000	0.000	0.000
317	A	2822	THR	0	-0.005	0.001	45.252	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	2823	PHE	0	-0.005	0.014	38.393	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	2824	GLY	0	0.009	0.009	41.518	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	2825	GLY	0	-0.008	-0.013	37.699	-0.194	-0.194	0.000	0.000	0.000	0.000
321	A	2826	THR	0	-0.025	-0.013	34.973	0.120	0.120	0.000	0.000	0.000	0.000
322	A	2827	PHE	0	-0.007	-0.009	32.549	-0.259	-0.259	0.000	0.000	0.000	0.000
323	A	2828	CYS	0	-0.018	0.004	30.662	0.218	0.218	0.000	0.000	0.000	0.000
324	A	2829	ILE	0	-0.021	-0.010	31.251	-0.232	-0.232	0.000	0.000	0.000	0.000
325	A	2830	LEU	0	0.006	0.012	26.331	0.167	0.167	0.000	0.000	0.000	0.000
326	A	2831	GLY	0	0.031	0.004	30.260	-0.063	-0.063	0.000	0.000	0.000	0.000
327	A	2832	GLY	0	-0.059	-0.043	32.405	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	2833	GLU	-1	-0.844	-0.919	34.613	-7.815	-7.815	0.000	0.000	0.000	0.000
329	A	2834	HIS	0	-0.046	-0.026	34.764	-0.293	-0.293	0.000	0.000	0.000	0.000
330	A	2835	GLU	-1	-0.780	-0.871	31.851	-9.447	-9.447	0.000	0.000	0.000	0.000
331	A	2836	MET	0	-0.020	0.000	27.698	0.235	0.235	0.000	0.000	0.000	0.000
332	A	2837	PHE	0	-0.061	-0.037	32.609	0.072	0.072	0.000	0.000	0.000	0.000
333	A	2838	TRP	0	-0.021	0.002	31.070	-0.176	-0.176	0.000	0.000	0.000	0.000
334	A	2839	ALA	0	-0.035	-0.034	32.916	0.308	0.308	0.000	0.000	0.000	0.000
335	A	2840	PHE	0	0.014	0.030	27.798	-0.124	-0.124	0.000	0.000	0.000	0.000
336	A	2841	ASP	-1	-0.862	-0.894	31.561	-9.353	-9.353	0.000	0.000	0.000	0.000
337	A	2842	ARG	1	0.733	0.812	29.695	10.067	10.067	0.000	0.000	0.000	0.000
338	A	2843	LEU	0	-0.023	-0.012	34.461	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	2844	PHE	0	0.012	0.009	30.056	-0.177	-0.177	0.000	0.000	0.000	0.000
340	A	2845	LYS	1	0.861	0.921	31.201	9.805	9.805	0.000	0.000	0.000	0.000
341	A	2846	TYR	0	0.024	0.008	32.975	-0.245	-0.245	0.000	0.000	0.000	0.000
342	A	2847	ASP	-1	-0.826	-0.876	35.001	-8.000	-8.000	0.000	0.000	0.000	0.000
343	A	2848	ILE	0	0.018	-0.006	36.774	0.004	0.004	0.000	0.000	0.000	0.000
344	A	2849	THR	0	0.027	-0.011	39.216	0.273	0.273	0.000	0.000	0.000	0.000
345	A	2850	THR	0	-0.041	-0.024	39.337	0.169	0.169	0.000	0.000	0.000	0.000
346	A	2851	SER	0	-0.001	-0.026	41.927	0.106	0.106	0.000	0.000	0.000	0.000
347	A	2852	LEU	0	0.004	0.011	44.090	0.153	0.153	0.000	0.000	0.000	0.000
348	A	2853	LYS	1	0.977	0.982	42.876	7.284	7.284	0.000	0.000	0.000	0.000
349	A	2854	HIS	0	-0.089	-0.034	45.669	0.161	0.161	0.000	0.000	0.000	0.000
350	A	2855	LEU	0	0.047	0.011	47.616	0.124	0.124	0.000	0.000	0.000	0.000
351	A	2856	ARG	1	0.813	0.906	49.768	6.281	6.281	0.000	0.000	0.000	0.000
352	A	2857	LEU	0	-0.018	0.023	49.103	0.078	0.078	0.000	0.000	0.000	0.000
353	A	2858	ASP	-1	-0.816	-0.912	49.005	-6.330	-6.330	0.000	0.000	0.000	0.000
354	A	2859	ALA	0	-0.048	-0.046	46.448	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	2860	HIS	0	-0.135	-0.067	47.960	0.024	0.024	0.000	0.000	0.000	0.000
356	A	2861	ASP	-1	-0.854	-0.903	51.225	-5.717	-5.717	0.000	0.000	0.000	0.000
357	A	2862	ASP	-1	-0.911	-0.957	51.533	-5.867	-5.867	0.000	0.000	0.000	0.000
358	A	2863	PHE	0	0.001	-0.012	45.988	0.026	0.026	0.000	0.000	0.000	0.000
359	A	2864	ASP	-1	-0.831	-0.884	49.831	-5.981	-5.981	0.000	0.000	0.000	0.000
360	A	2865	ILE	0	0.000	-0.003	43.241	-0.102	-0.102	0.000	0.000	0.000	0.000
361	A	2866	LYS	1	0.831	0.904	46.601	6.109	6.109	0.000	0.000	0.000	0.000
362	A	2867	VAL	0	0.017	0.006	42.014	-0.146	-0.146	0.000	0.000	0.000	0.000
363	A	2868	THR	0	-0.016	-0.007	43.293	0.225	0.225	0.000	0.000	0.000	0.000
364	A	2869	ILE	0	0.025	0.019	39.556	-0.184	-0.184	0.000	0.000	0.000	0.000
365	A	2870	LYS	1	0.950	0.977	40.243	7.367	7.367	0.000	0.000	0.000	0.000
366	A	2871	GLY	0	0.076	0.049	39.176	-0.228	-0.228	0.000	0.000	0.000	0.000
367	A	2872	ILE	0	-0.024	-0.014	34.342	0.081	0.081	0.000	0.000	0.000	0.000
368	A	2873	ASP	-1	-0.809	-0.904	37.685	-7.399	-7.399	0.000	0.000	0.000	0.000
369	A	2874	GLY	0	-0.021	-0.003	40.862	0.087	0.087	0.000	0.000	0.000	0.000
370	A	2875	HIS	0	-0.088	-0.037	42.681	0.304	0.304	0.000	0.000	0.000	0.000
371	A	2876	VAL	0	-0.013	-0.009	43.590	-0.158	-0.158	0.000	0.000	0.000	0.000
372	A	2877	LEU	0	-0.005	0.003	40.279	0.109	0.109	0.000	0.000	0.000	0.000
373	A	2878	SER	0	-0.005	-0.010	44.530	0.066	0.066	0.000	0.000	0.000	0.000
374	A	2879	ASN	0	0.064	0.000	44.802	-0.244	-0.244	0.000	0.000	0.000	0.000
375	A	2880	LYS	1	0.885	0.941	45.335	6.586	6.586	0.000	0.000	0.000	0.000
376	A	2881	TYR	0	-0.025	-0.012	41.184	0.048	0.048	0.000	0.000	0.000	0.000
377	A	2882	LEU	0	-0.015	0.007	38.432	-0.166	-0.166	0.000	0.000	0.000	0.000
378	A	2883	SER	0	-0.022	-0.009	41.832	0.168	0.168	0.000	0.000	0.000	0.000
379	A	2884	PRO	0	-0.008	-0.012	42.594	-0.119	-0.119	0.000	0.000	0.000	0.000
380	A	2885	PRO	0	-0.001	0.018	41.234	-0.024	-0.024	0.000	0.000	0.000	0.000
381	A	2886	THR	0	-0.030	-0.014	41.107	0.159	0.159	0.000	0.000	0.000	0.000
382	A	2887	VAL	0	0.036	0.011	41.908	-0.155	-0.155	0.000	0.000	0.000	0.000
383	A	2888	PHE	0	-0.043	-0.023	36.415	0.095	0.095	0.000	0.000	0.000	0.000
384	A	2889	LEU	0	0.021	0.010	41.550	-0.068	-0.068	0.000	0.000	0.000	0.000
385	A	2890	ALA	0	-0.058	-0.032	37.223	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	2891	PRO	0	-0.041	-0.023	39.355	-0.023	-0.023	0.000	0.000	0.000	0.000
387	A	2892	ALA	-1	-0.940	-0.949	38.336	-8.088	-8.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2503:ALA)