FMO DATABASE

FMODB ID: 2N66R

Calculation Name: 4Z37-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4Z37

Chain ID: A

ChEMBL ID:

UniProt ID: C0ZGQ5

Base Structure: X-ray

Registration Date: 2023-09-24

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	607
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13626751.974111
FMO2-HF: Nuclear repulsion	13390364.02029
FMO2-HF: Total energy	-236387.953821
FMO2-MP2: Total energy	-237078.775484

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:2318:ILE)

Summations of interaction energy for fragment #1(A:2318:ILE)

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.
-1.076	0.579	-0.005	-0.736	-0.915	0.001

Interaction energy analysis for fragmet #1(A:2318:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.028

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	2320	ARG	1	0.822	0.907	3.605	-0.468	1.187	-0.005	-0.736	-0.915	0.001
4	A	2321	GLU	-1	-0.837	-0.903	5.946	-0.273	-0.273	0.000	0.000	0.000	0.000
5	A	2322	PRO	0	0.041	0.024	9.264	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	2323	ILE	0	-0.001	0.009	12.359	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	2324	ALA	0	0.001	0.005	14.828	0.061	0.061	0.000	0.000	0.000	0.000
8	A	2325	ILE	0	0.022	0.007	18.294	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	2326	ILE	0	-0.002	-0.010	21.430	0.019	0.019	0.000	0.000	0.000	0.000
10	A	2327	GLY	0	0.004	0.006	23.985	0.014	0.014	0.000	0.000	0.000	0.000
11	A	2328	MET	0	-0.048	-0.016	25.939	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	2329	SER	0	-0.018	0.004	28.440	0.007	0.007	0.000	0.000	0.000	0.000
13	A	2330	GLY	0	0.009	-0.012	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	2331	ARG	1	0.834	0.938	33.440	0.066	0.066	0.000	0.000	0.000	0.000
15	A	2332	TYR	0	0.019	-0.002	30.757	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	2333	PRO	0	0.024	0.017	37.310	0.001	0.001	0.000	0.000	0.000	0.000
17	A	2334	LYS	1	0.912	0.962	40.388	0.027	0.027	0.000	0.000	0.000	0.000
18	A	2335	ALA	0	0.008	0.017	38.553	0.001	0.001	0.000	0.000	0.000	0.000
19	A	2336	ARG	1	0.970	0.991	39.154	0.045	0.045	0.000	0.000	0.000	0.000
20	A	2337	SER	0	0.027	0.007	37.959	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	2338	LEU	0	0.112	0.036	31.636	0.005	0.005	0.000	0.000	0.000	0.000
22	A	2339	ASN	0	-0.012	-0.008	35.553	0.001	0.001	0.000	0.000	0.000	0.000
23	A	2340	GLU	-1	-0.883	-0.941	37.988	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	2341	TYR	0	-0.002	-0.011	31.539	0.006	0.006	0.000	0.000	0.000	0.000
25	A	2342	TRP	0	0.018	0.002	32.710	0.004	0.004	0.000	0.000	0.000	0.000
26	A	2343	GLU	-1	-0.884	-0.939	36.439	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	2344	ASN	0	-0.035	-0.030	39.166	0.006	0.006	0.000	0.000	0.000	0.000
28	A	2345	LEU	0	-0.024	-0.005	33.189	0.004	0.004	0.000	0.000	0.000	0.000
29	A	2346	LYS	1	0.934	0.963	37.247	0.030	0.030	0.000	0.000	0.000	0.000
30	A	2347	SER	0	-0.077	-0.035	38.440	0.004	0.004	0.000	0.000	0.000	0.000
31	A	2348	GLY	0	0.024	0.022	39.721	0.002	0.002	0.000	0.000	0.000	0.000
32	A	2349	LYS	1	0.904	0.955	40.754	0.022	0.022	0.000	0.000	0.000	0.000
33	A	2350	ASP	-1	-0.837	-0.930	41.049	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	2351	CYS	0	-0.138	-0.075	40.785	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	2352	ILE	0	-0.008	0.016	40.350	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	2353	THR	0	-0.049	-0.035	43.970	0.001	0.001	0.000	0.000	0.000	0.000
37	A	2354	GLU	-1	-0.886	-0.956	46.786	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	2355	ILE	0	-0.042	-0.022	46.956	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2356	PRO	0	-0.007	0.005	47.497	0.001	0.001	0.000	0.000	0.000	0.000
40	A	2357	GLU	-1	-0.890	-0.956	50.454	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	2358	GLU	-1	-0.945	-0.957	50.285	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	2359	ARG	1	0.742	0.844	43.345	0.037	0.037	0.000	0.000	0.000	0.000
43	A	2360	TRP	0	-0.028	-0.027	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	2361	SER	0	0.048	0.043	52.125	0.001	0.001	0.000	0.000	0.000	0.000
45	A	2362	LEU	0	0.064	0.008	51.829	0.000	0.000	0.000	0.000	0.000	0.000
46	A	2363	ASP	-1	-0.890	-0.929	54.893	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	2364	GLY	0	-0.065	-0.033	57.342	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	2365	PHE	0	-0.030	-0.016	48.057	0.000	0.000	0.000	0.000	0.000	0.000
49	A	2366	PHE	0	-0.014	-0.025	50.876	0.001	0.001	0.000	0.000	0.000	0.000
50	A	2367	GLU	-1	-0.884	-0.955	53.002	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	2368	PRO	0	-0.040	-0.013	53.072	0.000	0.000	0.000	0.000	0.000	0.000
52	A	2369	ASP	-1	-0.860	-0.932	52.879	0.002	0.002	0.000	0.000	0.000	0.000
53	A	2370	PRO	0	0.044	-0.006	49.103	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	2371	ASP	-1	-0.906	-0.959	50.947	0.003	0.003	0.000	0.000	0.000	0.000
55	A	2372	LYS	1	0.852	0.946	52.524	0.004	0.004	0.000	0.000	0.000	0.000
56	A	2373	ALA	0	0.009	-0.006	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	2374	VAL	0	-0.041	-0.012	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2375	ALA	0	-0.054	-0.020	51.029	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	2376	GLU	-1	-0.947	-0.979	54.302	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	2377	GLY	0	-0.040	-0.003	51.562	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	2378	LYS	1	0.886	0.944	52.089	0.008	0.008	0.000	0.000	0.000	0.000
62	A	2379	SER	0	-0.023	-0.027	47.926	0.001	0.001	0.000	0.000	0.000	0.000
63	A	2380	TYR	0	-0.019	0.003	44.491	0.000	0.000	0.000	0.000	0.000	0.000
64	A	2381	GLY	0	-0.024	-0.005	46.577	0.001	0.001	0.000	0.000	0.000	0.000
65	A	2382	LYS	1	0.891	0.954	47.651	0.008	0.008	0.000	0.000	0.000	0.000
66	A	2383	TRP	0	0.082	0.029	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	2384	GLY	0	0.054	0.015	42.576	0.000	0.000	0.000	0.000	0.000	0.000
68	A	2385	GLY	0	0.028	0.037	40.447	0.001	0.001	0.000	0.000	0.000	0.000
69	A	2386	PHE	0	0.000	-0.005	40.469	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	2387	VAL	0	-0.032	-0.012	38.571	0.000	0.000	0.000	0.000	0.000	0.000
71	A	2388	ASP	-1	-0.891	-0.947	41.819	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	2389	GLY	0	-0.005	-0.016	43.376	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	2390	PHE	0	-0.020	-0.007	42.510	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2391	ALA	0	0.004	0.009	43.090	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	2392	ASP	-1	-0.909	-0.957	44.672	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	2393	PHE	0	-0.055	-0.043	40.101	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	2394	ASP	-1	-0.753	-0.877	43.546	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	2395	PRO	0	0.012	0.002	44.190	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	2396	LEU	0	0.034	0.017	45.140	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	2397	PHE	0	-0.060	-0.005	39.271	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	2398	PHE	0	-0.043	-0.032	37.454	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	2399	ASN	0	-0.088	-0.039	42.008	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2400	MET	0	-0.026	-0.001	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2401	SER	0	0.017	-0.002	45.672	0.003	0.003	0.000	0.000	0.000	0.000
85	A	2402	PRO	0	0.048	0.004	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	2403	TRP	0	-0.007	0.002	49.219	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2404	GLU	-1	-0.871	-0.950	45.396	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	2405	ALA	0	-0.004	-0.001	45.064	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	2406	MET	0	-0.032	0.013	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	2407	HIS	0	0.008	0.003	45.901	0.002	0.002	0.000	0.000	0.000	0.000
91	A	2408	PHE	0	-0.020	-0.003	38.264	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2409	ASP	-1	-0.727	-0.848	39.653	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	2410	PRO	0	0.015	-0.005	40.375	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	2411	GLN	0	-0.018	-0.024	36.479	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	2412	GLU	-1	-0.847	-0.956	35.950	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	2413	ARG	1	0.829	0.932	36.804	0.052	0.052	0.000	0.000	0.000	0.000
97	A	2414	LEU	0	0.020	0.009	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	2415	PHE	0	0.009	-0.001	28.395	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	2416	MET	0	-0.042	-0.015	33.468	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	2417	GLU	-1	-0.867	-0.940	35.184	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	2418	SER	0	-0.001	0.012	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	2419	CYS	0	-0.018	-0.011	30.466	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	2420	TRP	0	-0.039	-0.021	31.460	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	2421	GLU	-1	-0.901	-0.976	33.747	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	2422	VAL	0	-0.062	-0.002	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	2423	LEU	0	0.004	0.002	28.272	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	2424	GLU	-1	-0.734	-0.857	30.412	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	2425	ASP	-1	-0.772	-0.839	29.935	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	2426	ALA	0	0.007	0.017	27.118	0.000	0.000	0.000	0.000	0.000	0.000
110	A	2427	GLY	0	-0.047	-0.010	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	2428	TYR	0	-0.082	-0.078	24.942	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	2429	THR	0	0.062	0.033	30.771	0.005	0.005	0.000	0.000	0.000	0.000
113	A	2430	ARG	1	0.879	0.910	31.552	0.097	0.097	0.000	0.000	0.000	0.000
114	A	2431	GLN	0	-0.041	-0.008	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	2432	GLN	0	0.068	0.036	28.528	0.000	0.000	0.000	0.000	0.000	0.000
116	A	2433	LEU	0	-0.012	-0.010	26.303	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	2434	ALA	0	-0.027	-0.020	27.666	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	2435	GLU	-1	-0.918	-0.958	29.425	-0.133	-0.133	0.000	0.000	0.000	0.000
119	A	2436	LYS	1	0.857	0.945	23.627	0.219	0.219	0.000	0.000	0.000	0.000
120	A	2437	TYR	0	-0.006	-0.009	22.080	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	2438	ASN	0	-0.002	0.016	24.252	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	2439	ARG	1	0.897	0.938	26.289	0.152	0.152	0.000	0.000	0.000	0.000
123	A	2440	ARG	1	0.911	0.986	19.236	0.314	0.314	0.000	0.000	0.000	0.000
124	A	2441	VAL	0	0.021	0.001	22.152	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	2442	GLY	0	0.020	0.013	22.083	0.013	0.013	0.000	0.000	0.000	0.000
126	A	2443	VAL	0	-0.032	-0.017	23.059	0.006	0.006	0.000	0.000	0.000	0.000
127	A	2444	PHE	0	0.026	0.004	20.100	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2445	GLY	0	0.020	0.007	24.419	0.003	0.003	0.000	0.000	0.000	0.000
129	A	2446	GLY	0	-0.014	-0.018	27.436	0.004	0.004	0.000	0.000	0.000	0.000
130	A	2447	ILE	0	-0.025	-0.035	28.071	0.005	0.005	0.000	0.000	0.000	0.000
131	A	2448	THR	0	0.000	-0.011	31.043	0.001	0.001	0.000	0.000	0.000	0.000
132	A	2449	LYS	1	0.901	0.979	33.156	0.042	0.042	0.000	0.000	0.000	0.000
133	A	2450	THR	0	0.018	0.015	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	2451	GLY	0	0.045	-0.003	39.578	0.003	0.003	0.000	0.000	0.000	0.000
135	A	2452	PHE	0	-0.002	0.012	42.643	0.003	0.003	0.000	0.000	0.000	0.000
136	A	2453	SER	0	0.020	0.000	43.795	0.002	0.002	0.000	0.000	0.000	0.000
137	A	2454	LEU	0	-0.029	-0.005	44.902	0.002	0.002	0.000	0.000	0.000	0.000
138	A	2455	TYR	0	-0.029	-0.053	47.309	0.003	0.003	0.000	0.000	0.000	0.000
139	A	2456	GLY	0	0.010	0.012	49.415	0.001	0.001	0.000	0.000	0.000	0.000
140	A	2457	PRO	0	-0.001	-0.013	50.156	0.001	0.001	0.000	0.000	0.000	0.000
141	A	2458	ASP	-1	-0.900	-0.957	53.398	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	2459	LEU	0	-0.014	-0.007	52.122	0.001	0.001	0.000	0.000	0.000	0.000
143	A	2460	TRP	0	-0.042	-0.037	49.175	0.001	0.001	0.000	0.000	0.000	0.000
144	A	2461	LYS	1	0.888	0.955	56.356	0.024	0.024	0.000	0.000	0.000	0.000
145	A	2462	GLN	0	-0.020	0.018	59.085	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2463	GLY	0	-0.002	0.009	59.582	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2464	GLU	-1	-0.935	-0.959	56.234	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	2465	LEU	0	-0.052	-0.024	54.920	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	2466	ILE	0	-0.007	-0.006	50.677	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2467	TYR	0	-0.017	-0.004	48.350	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2468	PRO	0	-0.002	0.022	46.520	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	2469	HIS	0	-0.035	-0.034	41.179	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	2470	THR	0	-0.011	-0.012	37.515	0.000	0.000	0.000	0.000	0.000	0.000
154	A	2471	SER	0	-0.047	-0.014	36.821	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	2472	PHE	0	0.053	0.012	32.043	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	2473	SER	0	0.005	-0.006	31.605	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	2474	SER	0	-0.005	-0.012	32.374	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	2475	LEU	0	0.024	0.041	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	2476	THR	0	-0.008	0.004	27.551	0.002	0.002	0.000	0.000	0.000	0.000
160	A	2477	ASN	0	0.020	0.002	30.569	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	2478	ARG	1	0.964	0.980	32.361	0.083	0.083	0.000	0.000	0.000	0.000
162	A	2479	VAL	0	0.021	0.018	30.335	0.002	0.002	0.000	0.000	0.000	0.000
163	A	2480	SER	0	0.017	-0.008	29.075	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	2481	TYR	0	-0.036	-0.006	30.995	0.000	0.000	0.000	0.000	0.000	0.000
165	A	2482	PHE	0	-0.012	0.005	34.495	0.000	0.000	0.000	0.000	0.000	0.000
166	A	2483	LEU	0	-0.035	-0.038	30.605	0.003	0.003	0.000	0.000	0.000	0.000
167	A	2484	ASN	0	-0.011	0.014	32.200	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	2485	LEU	0	-0.033	-0.024	27.323	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	2486	GLN	0	-0.037	-0.040	26.878	0.020	0.020	0.000	0.000	0.000	0.000
170	A	2487	GLY	0	0.012	0.025	23.351	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	2488	PRO	0	-0.018	-0.012	20.398	0.020	0.020	0.000	0.000	0.000	0.000
172	A	2489	SER	0	0.045	0.038	23.715	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	2490	MET	0	-0.061	-0.026	21.479	0.012	0.012	0.000	0.000	0.000	0.000
174	A	2491	PRO	0	0.015	0.020	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	2492	ILE	0	-0.022	-0.029	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	2493	ASP	-1	-0.763	-0.889	26.408	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	2494	THR	0	-0.047	-0.041	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	2495	MET	0	0.027	0.017	26.864	0.013	0.013	0.000	0.000	0.000	0.000
179	A	2496	CSD	-1	-0.826	-0.884	29.079	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	2497	SER	0	-0.023	0.001	23.730	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	2498	ALA	0	-0.037	0.020	24.227	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	2499	SER	0	-0.001	-0.020	24.617	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	2500	LEU	0	-0.039	-0.013	20.526	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	2501	THR	0	0.001	-0.013	20.169	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	2502	ALA	0	-0.026	-0.004	20.071	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	2503	ILE	0	0.012	0.010	18.258	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	2504	HIS	0	0.036	0.063	12.875	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	2505	GLU	-1	-0.875	-0.952	15.701	-0.355	-0.355	0.000	0.000	0.000	0.000
189	A	2506	ALA	0	-0.004	0.020	16.992	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	2507	CYS	0	-0.035	-0.018	13.458	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	2508	GLU	-1	-0.824	-0.906	11.031	-0.963	-0.963	0.000	0.000	0.000	0.000
192	A	2509	HIS	1	0.803	0.888	12.953	0.309	0.309	0.000	0.000	0.000	0.000
193	A	2510	LEU	0	-0.008	0.011	14.315	0.004	0.004	0.000	0.000	0.000	0.000
194	A	2511	TYR	0	-0.080	-0.065	9.158	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	2512	ASN	0	-0.045	-0.015	10.233	-0.096	-0.096	0.000	0.000	0.000	0.000
196	A	2513	GLY	0	0.006	0.011	11.929	0.054	0.054	0.000	0.000	0.000	0.000
197	A	2514	ASP	-1	-0.899	-0.954	14.480	-0.322	-0.322	0.000	0.000	0.000	0.000
198	A	2515	CYS	0	-0.151	-0.079	17.166	0.059	0.059	0.000	0.000	0.000	0.000
199	A	2516	GLU	-1	-0.930	-0.969	17.266	-0.368	-0.368	0.000	0.000	0.000	0.000
200	A	2517	LEU	0	-0.032	-0.017	18.900	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	2518	ALA	0	0.014	0.002	19.612	0.004	0.004	0.000	0.000	0.000	0.000
202	A	2519	ILE	0	0.015	0.020	21.412	0.006	0.006	0.000	0.000	0.000	0.000
203	A	2520	ALA	0	0.009	0.008	21.675	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	2521	GLY	0	0.034	0.007	23.790	0.009	0.009	0.000	0.000	0.000	0.000
205	A	2522	GLY	0	-0.006	0.004	26.548	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	2523	VAL	0	-0.046	-0.014	29.473	0.002	0.002	0.000	0.000	0.000	0.000
207	A	2524	ASN	0	-0.041	-0.017	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2525	LEU	0	0.014	-0.001	35.492	0.002	0.002	0.000	0.000	0.000	0.000
209	A	2526	TYR	0	-0.044	-0.054	37.435	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2527	LEU	0	0.017	0.008	41.924	0.002	0.002	0.000	0.000	0.000	0.000
211	A	2528	HIS	0	0.074	0.070	44.567	0.002	0.002	0.000	0.000	0.000	0.000
212	A	2529	PRO	0	0.071	0.057	45.589	0.000	0.000	0.000	0.000	0.000	0.000
213	A	2530	SER	0	0.002	-0.017	45.992	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2531	SER	0	-0.039	-0.028	41.708	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2532	TYR	0	-0.005	-0.032	42.817	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2533	VAL	0	0.007	0.014	44.908	0.002	0.002	0.000	0.000	0.000	0.000
217	A	2534	PHE	0	-0.006	-0.004	39.436	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2535	LEU	0	0.014	-0.001	38.400	0.002	0.002	0.000	0.000	0.000	0.000
219	A	2536	SER	0	0.010	0.010	42.175	0.003	0.003	0.000	0.000	0.000	0.000
220	A	2537	ALA	0	0.005	0.012	45.087	0.003	0.003	0.000	0.000	0.000	0.000
221	A	2538	LEU	0	-0.063	-0.031	39.029	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2539	HIS	1	0.849	0.927	41.631	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2540	MET	0	-0.010	-0.001	36.571	0.001	0.001	0.000	0.000	0.000	0.000
224	A	2541	LEU	0	-0.027	0.003	39.940	0.000	0.000	0.000	0.000	0.000	0.000
225	A	2542	SER	0	0.020	0.019	41.946	0.002	0.002	0.000	0.000	0.000	0.000
226	A	2543	VAL	0	-0.004	-0.018	43.537	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	2544	ASP	-1	-0.824	-0.895	45.508	0.005	0.005	0.000	0.000	0.000	0.000
228	A	2545	GLY	0	-0.014	-0.005	44.507	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	2546	GLN	0	-0.008	-0.022	41.925	0.000	0.000	0.000	0.000	0.000	0.000
230	A	2547	CYS	0	-0.021	0.021	36.204	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2548	LYS	1	0.853	0.916	38.116	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	2549	SER	0	-0.007	-0.014	33.447	0.003	0.003	0.000	0.000	0.000	0.000
233	A	2550	PHE	0	-0.055	-0.038	29.333	0.003	0.003	0.000	0.000	0.000	0.000
234	A	2551	GLY	0	0.026	0.019	35.337	0.004	0.004	0.000	0.000	0.000	0.000
235	A	2552	GLN	0	-0.052	-0.032	39.063	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	2553	GLY	0	0.002	0.007	42.017	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	2554	GLY	0	-0.007	0.008	39.366	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	2555	ASN	0	-0.032	-0.009	40.422	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2556	GLY	0	0.022	0.012	39.221	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	2557	PHE	0	0.006	-0.013	36.578	0.000	0.000	0.000	0.000	0.000	0.000
241	A	2558	VAL	0	0.005	0.010	38.818	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2559	PRO	0	0.018	0.011	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	2560	GLY	0	0.057	0.028	37.702	0.002	0.002	0.000	0.000	0.000	0.000
244	A	2561	GLU	-1	-0.753	-0.820	37.072	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	2562	GLY	0	0.003	-0.023	35.012	0.002	0.002	0.000	0.000	0.000	0.000
246	A	2563	VAL	0	-0.021	-0.005	33.214	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	2564	GLY	0	0.028	0.027	30.585	0.005	0.005	0.000	0.000	0.000	0.000
248	A	2565	THR	0	-0.029	-0.024	27.376	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	2566	VAL	0	0.015	-0.006	22.582	0.007	0.007	0.000	0.000	0.000	0.000
250	A	2567	LEU	0	-0.012	0.000	23.671	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	2568	LEU	0	-0.039	-0.029	18.358	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2569	LYS	1	0.861	0.915	18.177	0.270	0.270	0.000	0.000	0.000	0.000
253	A	2570	PRO	0	0.019	0.020	13.438	0.010	0.010	0.000	0.000	0.000	0.000
254	A	2571	LEU	0	0.029	0.017	14.225	0.060	0.060	0.000	0.000	0.000	0.000
255	A	2572	SER	0	-0.031	-0.030	13.304	0.084	0.084	0.000	0.000	0.000	0.000
256	A	2573	LYS	1	0.964	0.968	14.927	0.516	0.516	0.000	0.000	0.000	0.000
257	A	2574	ALA	0	0.027	0.027	18.103	0.036	0.036	0.000	0.000	0.000	0.000
258	A	2575	ILE	0	-0.044	-0.022	17.713	0.033	0.033	0.000	0.000	0.000	0.000
259	A	2576	ALA	0	-0.055	-0.018	19.681	0.025	0.025	0.000	0.000	0.000	0.000
260	A	2577	ASP	-1	-0.829	-0.910	21.526	-0.243	-0.243	0.000	0.000	0.000	0.000
261	A	2578	GLY	0	-0.002	0.006	23.939	0.017	0.017	0.000	0.000	0.000	0.000
262	A	2579	ASP	-1	-0.782	-0.866	23.227	-0.209	-0.209	0.000	0.000	0.000	0.000
263	A	2580	HIS	1	0.817	0.906	25.170	0.137	0.137	0.000	0.000	0.000	0.000
264	A	2581	ILE	0	-0.040	-0.027	20.307	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	2582	TYR	0	-0.120	-0.088	23.831	0.020	0.020	0.000	0.000	0.000	0.000
266	A	2583	GLY	0	0.010	0.000	21.565	0.023	0.023	0.000	0.000	0.000	0.000
267	A	2584	LEU	0	-0.059	-0.028	15.929	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	2585	ILE	0	0.037	0.016	14.431	0.049	0.049	0.000	0.000	0.000	0.000
269	A	2586	ARG	1	0.826	0.889	10.668	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	2587	GLY	0	0.027	0.015	10.787	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	2588	THR	0	-0.032	-0.047	11.707	0.050	0.050	0.000	0.000	0.000	0.000
272	A	2589	SER	0	-0.069	-0.044	12.127	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	2590	VAL	0	0.070	0.022	14.245	0.009	0.009	0.000	0.000	0.000	0.000
274	A	2591	ASN	0	-0.031	-0.016	16.196	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	2592	HIS	0	0.039	0.019	18.728	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	2593	GLY	0	-0.016	0.001	22.096	0.017	0.017	0.000	0.000	0.000	0.000
277	A	2594	GLY	0	0.023	0.014	24.488	0.014	0.014	0.000	0.000	0.000	0.000
278	A	2595	LYS	1	0.888	0.947	25.875	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	2596	THR	0	0.067	0.034	28.440	0.009	0.009	0.000	0.000	0.000	0.000
280	A	2597	ASN	0	-0.050	-0.048	30.790	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	2598	GLY	0	0.026	-0.006	33.448	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	2599	TYR	0	-0.004	0.009	31.248	0.001	0.001	0.000	0.000	0.000	0.000
283	A	2600	THR	0	0.062	0.032	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2601	VAL	0	-0.094	-0.020	31.804	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2602	PRO	0	0.044	0.025	28.274	0.002	0.002	0.000	0.000	0.000	0.000
286	A	2603	ASN	0	0.015	-0.006	25.090	0.014	0.014	0.000	0.000	0.000	0.000
287	A	2604	PRO	0	0.061	0.026	24.812	0.003	0.003	0.000	0.000	0.000	0.000
288	A	2605	THR	0	0.014	0.010	22.011	0.007	0.007	0.000	0.000	0.000	0.000
289	A	2606	ALA	0	0.024	0.010	20.820	0.020	0.020	0.000	0.000	0.000	0.000
290	A	2607	GLN	0	0.030	0.015	19.809	0.012	0.012	0.000	0.000	0.000	0.000
291	A	2608	GLY	0	0.050	0.022	19.738	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2609	GLU	-1	-0.984	-0.996	16.580	0.242	0.242	0.000	0.000	0.000	0.000
293	A	2610	LEU	0	-0.066	0.000	15.186	0.033	0.033	0.000	0.000	0.000	0.000
294	A	2611	ILE	0	0.003	0.001	15.135	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	2612	ARG	1	0.773	0.864	12.706	-0.579	-0.579	0.000	0.000	0.000	0.000
296	A	2613	GLN	0	0.031	0.021	10.271	0.015	0.015	0.000	0.000	0.000	0.000
297	A	2614	ALA	0	-0.009	0.001	10.275	0.004	0.004	0.000	0.000	0.000	0.000
298	A	2615	LEU	0	-0.001	-0.007	11.481	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	2616	ASP	-1	-0.859	-0.927	8.378	0.943	0.943	0.000	0.000	0.000	0.000
300	A	2617	LYS	1	0.838	0.920	6.606	0.605	0.605	0.000	0.000	0.000	0.000
301	A	2618	ALA	0	0.005	0.018	7.507	-0.353	-0.353	0.000	0.000	0.000	0.000
302	A	2619	GLY	0	-0.019	-0.003	8.484	-0.080	-0.080	0.000	0.000	0.000	0.000
303	A	2620	VAL	0	-0.083	-0.037	8.956	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	2621	HIS	0	0.082	0.050	12.723	0.038	0.038	0.000	0.000	0.000	0.000
305	A	2622	ALA	0	0.051	0.030	14.995	-0.071	-0.071	0.000	0.000	0.000	0.000
306	A	2623	LYS	1	0.841	0.936	18.095	-0.192	-0.192	0.000	0.000	0.000	0.000
307	A	2624	THR	0	-0.093	-0.079	17.082	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	2625	VAL	0	-0.016	0.010	17.967	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	2626	SER	0	0.003	-0.009	20.306	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2627	TYR	0	-0.009	-0.024	23.224	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	2628	ILE	0	-0.013	0.000	21.315	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2629	GLU	-1	-0.742	-0.857	24.390	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	2630	ALA	0	0.002	-0.015	25.117	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2631	HIS	0	0.007	-0.004	26.478	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	2632	GLY	0	0.016	-0.003	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	2633	THR	0	-0.043	-0.023	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	2634	GLY	0	0.047	0.037	33.706	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	2635	THR	0	-0.042	-0.005	34.485	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2636	GLU	-1	-0.874	-0.948	36.089	0.030	0.030	0.000	0.000	0.000	0.000
320	A	2637	LEU	0	-0.022	-0.016	34.060	0.005	0.005	0.000	0.000	0.000	0.000
321	A	2638	GLY	0	-0.002	-0.017	32.039	0.006	0.006	0.000	0.000	0.000	0.000
322	A	2639	ASP	-1	-0.762	-0.879	30.955	0.027	0.027	0.000	0.000	0.000	0.000
323	A	2640	PRO	0	0.022	-0.013	31.151	0.007	0.007	0.000	0.000	0.000	0.000
324	A	2641	ILE	0	-0.034	-0.010	28.117	0.011	0.011	0.000	0.000	0.000	0.000
325	A	2642	GLU	-1	-0.720	-0.852	25.951	0.037	0.037	0.000	0.000	0.000	0.000
326	A	2643	ILE	0	-0.017	-0.001	25.996	0.012	0.012	0.000	0.000	0.000	0.000
327	A	2644	SER	0	-0.030	-0.021	26.552	0.017	0.017	0.000	0.000	0.000	0.000
328	A	2645	GLY	0	0.026	0.015	23.679	0.018	0.018	0.000	0.000	0.000	0.000
329	A	2646	LEU	0	0.008	0.004	21.824	0.026	0.026	0.000	0.000	0.000	0.000
330	A	2647	ILE	0	-0.033	-0.018	21.997	0.027	0.027	0.000	0.000	0.000	0.000
331	A	2648	GLN	0	-0.037	0.000	19.947	0.012	0.012	0.000	0.000	0.000	0.000
332	A	2649	ALA	0	-0.029	-0.014	17.623	0.040	0.040	0.000	0.000	0.000	0.000
333	A	2650	PHE	0	0.057	0.004	18.337	0.053	0.053	0.000	0.000	0.000	0.000
334	A	2651	ARG	1	0.921	0.964	20.065	-0.141	-0.141	0.000	0.000	0.000	0.000
335	A	2652	LYS	1	0.845	0.939	16.466	-0.359	-0.359	0.000	0.000	0.000	0.000
336	A	2653	ASP	-1	-0.769	-0.853	15.409	0.560	0.560	0.000	0.000	0.000	0.000
337	A	2654	THR	0	-0.022	-0.021	18.143	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	2655	GLN	0	-0.003	-0.015	21.760	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	2656	ASP	-1	-0.883	-0.919	24.856	0.155	0.155	0.000	0.000	0.000	0.000
340	A	2657	THR	0	-0.058	-0.045	26.451	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2658	GLY	0	-0.024	-0.014	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	2659	TYR	0	-0.061	-0.035	21.755	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	2660	CYS	0	-0.053	-0.007	24.569	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	2661	ALA	0	0.010	0.030	26.588	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	2662	ILE	0	-0.024	-0.012	27.122	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2663	GLY	0	0.039	0.007	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2664	SER	0	-0.008	0.001	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2665	VAL	0	0.019	0.014	30.991	0.002	0.002	0.000	0.000	0.000	0.000
349	A	2666	LYS	1	0.866	0.943	29.389	0.021	0.021	0.000	0.000	0.000	0.000
350	A	2667	SER	0	-0.034	0.006	34.520	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2668	ASN	0	-0.022	-0.017	36.017	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2669	ILE	0	-0.008	-0.021	33.822	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2670	GLY	0	0.095	0.048	37.485	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	2671	HIS	0	-0.058	-0.067	31.194	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	2672	LEU	0	-0.006	0.006	32.710	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	2673	GLU	-1	-0.834	-0.911	31.906	-0.043	-0.043	0.000	0.000	0.000	0.000
357	A	2674	ALA	0	0.051	0.046	29.601	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	2675	ALA	0	-0.009	-0.002	28.753	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	2676	ALA	0	-0.006	-0.013	29.158	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2677	GLY	0	0.015	0.001	25.459	0.003	0.003	0.000	0.000	0.000	0.000
361	A	2678	ILE	0	0.006	0.006	25.599	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	2679	ALA	0	0.058	0.032	27.018	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2680	GLY	0	0.022	0.013	27.259	0.004	0.004	0.000	0.000	0.000	0.000
364	A	2681	VAL	0	-0.008	-0.013	22.721	0.003	0.003	0.000	0.000	0.000	0.000
365	A	2682	ALA	0	0.030	0.006	25.337	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	2683	LYS	1	0.847	0.933	28.462	0.017	0.017	0.000	0.000	0.000	0.000
367	A	2684	ILE	0	-0.001	-0.002	23.077	0.006	0.006	0.000	0.000	0.000	0.000
368	A	2685	LEU	0	0.035	0.011	23.001	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2686	LEU	0	-0.040	-0.011	26.533	0.003	0.003	0.000	0.000	0.000	0.000
370	A	2687	GLN	0	0.035	0.018	27.952	0.009	0.009	0.000	0.000	0.000	0.000
371	A	2688	MET	0	-0.063	-0.017	21.251	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2689	LYS	1	0.923	0.975	27.111	0.073	0.073	0.000	0.000	0.000	0.000
373	A	2690	HIS	0	-0.068	-0.040	29.494	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2691	GLN	0	-0.004	0.011	28.581	0.013	0.013	0.000	0.000	0.000	0.000
375	A	2692	GLN	0	0.001	-0.010	30.426	0.004	0.004	0.000	0.000	0.000	0.000
376	A	2693	LEU	0	-0.021	-0.007	28.087	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	2694	VAL	0	-0.023	-0.013	32.029	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2695	PRO	0	-0.024	-0.009	34.211	0.004	0.004	0.000	0.000	0.000	0.000
379	A	2696	SER	0	-0.008	0.003	33.958	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	2697	LEU	0	-0.041	-0.024	35.926	0.004	0.004	0.000	0.000	0.000	0.000
381	A	2698	HIS	0	-0.031	-0.017	38.543	0.004	0.004	0.000	0.000	0.000	0.000
382	A	2699	ALA	0	0.075	0.029	37.865	0.002	0.002	0.000	0.000	0.000	0.000
383	A	2700	LYS	1	0.952	0.994	39.737	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	2701	GLU	-1	-0.919	-0.946	42.289	0.028	0.028	0.000	0.000	0.000	0.000
385	A	2702	LEU	0	-0.007	-0.006	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	2703	ASN	0	0.058	0.022	36.879	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2704	PRO	0	0.037	0.014	38.238	0.004	0.004	0.000	0.000	0.000	0.000
388	A	2705	ASN	0	-0.056	-0.032	37.852	0.004	0.004	0.000	0.000	0.000	0.000
389	A	2706	ILE	0	-0.016	0.003	32.652	0.006	0.006	0.000	0.000	0.000	0.000
390	A	2707	PRO	0	0.002	0.011	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	2708	PHE	0	0.088	0.028	30.947	0.009	0.009	0.000	0.000	0.000	0.000
392	A	2709	SER	0	0.005	0.017	32.262	0.008	0.008	0.000	0.000	0.000	0.000
393	A	2710	LYS	1	0.879	0.945	32.420	-0.082	-0.082	0.000	0.000	0.000	0.000
394	A	2711	THR	0	-0.034	-0.031	28.315	0.012	0.012	0.000	0.000	0.000	0.000
395	A	2712	PRO	0	0.054	0.019	24.385	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	2713	PHE	0	0.001	-0.003	23.568	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	2714	VAL	0	0.023	0.016	29.018	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2715	VAL	0	-0.001	-0.001	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2716	GLN	0	-0.033	-0.017	32.343	0.005	0.005	0.000	0.000	0.000	0.000
400	A	2717	GLN	0	-0.042	-0.042	34.262	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	2718	ASP	-1	-0.879	-0.933	37.430	0.009	0.009	0.000	0.000	0.000	0.000
402	A	2719	LEU	0	-0.023	-0.011	35.966	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2720	VAL	0	-0.052	-0.021	33.451	0.002	0.002	0.000	0.000	0.000	0.000
404	A	2721	GLU	-1	-0.911	-0.958	32.455	0.006	0.006	0.000	0.000	0.000	0.000
405	A	2722	TRP	0	-0.012	-0.017	24.104	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2723	LYS	1	0.945	0.976	29.171	-0.035	-0.035	0.000	0.000	0.000	0.000
407	A	2724	ARG	1	0.885	0.956	23.794	0.020	0.020	0.000	0.000	0.000	0.000
408	A	2725	PRO	0	0.007	0.019	22.189	0.005	0.005	0.000	0.000	0.000	0.000
409	A	2726	LEU	0	-0.005	-0.015	23.983	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2727	MET	0	-0.036	-0.008	17.042	0.008	0.008	0.000	0.000	0.000	0.000
411	A	2728	GLU	-1	-0.943	-0.979	22.468	0.152	0.152	0.000	0.000	0.000	0.000
412	A	2729	VAL	0	-0.079	-0.016	17.358	0.023	0.023	0.000	0.000	0.000	0.000
413	A	2730	ASN	0	0.002	-0.042	19.485	0.049	0.049	0.000	0.000	0.000	0.000
414	A	2731	GLY	0	0.049	0.050	21.917	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	2732	VAL	0	-0.039	-0.014	23.530	-0.017	-0.017	0.000	0.000	0.000	0.000
416	A	2733	LEU	0	0.029	0.010	23.737	0.012	0.012	0.000	0.000	0.000	0.000
417	A	2734	ARG	1	0.951	0.972	15.841	-0.137	-0.137	0.000	0.000	0.000	0.000
418	A	2735	GLU	-1	-0.909	-0.953	22.897	0.031	0.031	0.000	0.000	0.000	0.000
419	A	2736	PHE	0	-0.022	-0.017	16.030	0.009	0.009	0.000	0.000	0.000	0.000
420	A	2737	PRO	0	0.026	0.013	18.049	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	2738	ARG	1	0.809	0.871	20.792	0.033	0.033	0.000	0.000	0.000	0.000
422	A	2739	ILE	0	0.002	0.003	16.123	-0.022	-0.022	0.000	0.000	0.000	0.000
423	A	2740	ALA	0	-0.001	-0.012	19.969	0.022	0.022	0.000	0.000	0.000	0.000
424	A	2741	GLY	0	0.019	0.017	19.461	-0.014	-0.014	0.000	0.000	0.000	0.000
425	A	2742	ILE	0	-0.010	0.001	20.109	0.003	0.003	0.000	0.000	0.000	0.000
426	A	2743	SER	0	0.002	0.014	20.675	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	2744	SER	0	0.001	0.012	22.614	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	2745	PHE	0	-0.018	-0.030	22.162	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	2746	GLY	0	0.028	0.026	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2747	ALA	0	0.018	-0.009	27.751	0.008	0.008	0.000	0.000	0.000	0.000
431	A	2748	GLY	0	0.006	-0.009	30.007	0.006	0.006	0.000	0.000	0.000	0.000
432	A	2749	GLY	0	-0.024	-0.010	26.909	0.002	0.002	0.000	0.000	0.000	0.000
433	A	2750	SER	0	-0.008	-0.008	23.472	0.009	0.009	0.000	0.000	0.000	0.000
434	A	2751	ASN	0	-0.034	-0.003	20.916	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	2752	ALA	0	0.059	0.021	18.893	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	2753	HIS	0	-0.024	-0.037	16.551	0.035	0.035	0.000	0.000	0.000	0.000
437	A	2754	VAL	0	0.012	0.002	16.368	-0.037	-0.037	0.000	0.000	0.000	0.000
438	A	2755	VAL	0	0.015	0.009	14.515	0.036	0.036	0.000	0.000	0.000	0.000
439	A	2756	ILE	0	-0.012	-0.020	16.135	-0.060	-0.060	0.000	0.000	0.000	0.000
440	A	2757	GLU	-1	-0.868	-0.920	15.976	-0.052	-0.052	0.000	0.000	0.000	0.000
441	A	2758	GLU	-1	-0.708	-0.831	18.711	-0.062	-0.062	0.000	0.000	0.000	0.000
442	A	2759	TYR	0	0.038	0.002	19.524	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	2760	ILE	0	-0.031	-0.017	21.014	0.019	0.019	0.000	0.000	0.000	0.000
444	A	2761	PRO	0	-0.019	0.005	21.840	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	2771	VAL	0	-0.011	-0.010	43.280	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2772	SER	0	-0.016	-0.016	45.538	0.003	0.003	0.000	0.000	0.000	0.000
447	A	2773	PRO	0	0.070	0.034	49.283	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	2774	GLN	0	0.008	0.015	50.297	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	2775	ASN	0	-0.074	-0.060	43.401	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	2776	PRO	0	0.037	0.048	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	2777	ALA	0	0.023	0.009	43.767	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	2778	ILE	0	-0.016	-0.010	44.016	0.003	0.003	0.000	0.000	0.000	0.000
453	A	2779	ILE	0	0.022	0.023	43.428	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	2780	VAL	0	-0.004	-0.002	42.515	0.003	0.003	0.000	0.000	0.000	0.000
455	A	2781	LEU	0	0.031	0.012	43.129	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	2782	SER	0	-0.019	-0.002	43.548	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2783	ALA	0	0.043	0.024	44.265	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	2784	LYS	1	0.992	1.001	43.057	0.076	0.076	0.000	0.000	0.000	0.000
459	A	2785	ASN	0	0.004	-0.002	47.661	0.003	0.003	0.000	0.000	0.000	0.000
460	A	2786	LYS	1	0.923	0.943	50.409	0.042	0.042	0.000	0.000	0.000	0.000
461	A	2787	GLU	-1	-0.854	-0.913	52.185	-0.044	-0.044	0.000	0.000	0.000	0.000
462	A	2788	ARG	1	0.861	0.930	46.483	0.052	0.052	0.000	0.000	0.000	0.000
463	A	2789	LEU	0	-0.005	0.000	47.688	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2790	ILE	0	0.013	0.001	48.800	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2791	GLU	-1	-0.856	-0.920	47.097	-0.050	-0.050	0.000	0.000	0.000	0.000
466	A	2792	GLN	0	-0.021	-0.037	42.579	0.001	0.001	0.000	0.000	0.000	0.000
467	A	2793	VAL	0	-0.011	0.007	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	2794	GLN	0	0.008	0.004	47.783	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	2795	ARG	1	0.880	0.931	40.357	0.064	0.064	0.000	0.000	0.000	0.000
470	A	2796	LEU	0	-0.007	0.006	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	2797	LEU	0	0.008	-0.002	44.216	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2798	ALA	0	-0.003	0.004	45.147	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2799	SER	0	-0.005	-0.006	40.090	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2800	ILE	0	-0.032	-0.012	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	2801	GLU	-1	-0.898	-0.937	43.431	-0.034	-0.034	0.000	0.000	0.000	0.000
476	A	2802	LYS	1	0.813	0.910	40.430	0.041	0.041	0.000	0.000	0.000	0.000
477	A	2803	GLN	0	-0.130	-0.087	36.260	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2804	SER	0	-0.045	-0.005	39.359	0.001	0.001	0.000	0.000	0.000	0.000
479	A	2805	PHE	0	0.008	0.012	36.862	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2806	THR	0	-0.005	-0.017	41.029	0.004	0.004	0.000	0.000	0.000	0.000
481	A	2807	ASP	-1	-0.820	-0.923	42.291	-0.045	-0.045	0.000	0.000	0.000	0.000
482	A	2808	VAL	0	-0.069	-0.032	37.883	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	2809	ASP	-1	-0.812	-0.906	37.326	-0.065	-0.065	0.000	0.000	0.000	0.000
484	A	2810	LEU	0	-0.011	0.004	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	2811	VAL	0	0.003	-0.014	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	2812	ASP	-1	-0.766	-0.885	34.919	-0.091	-0.091	0.000	0.000	0.000	0.000
487	A	2813	ILE	0	-0.024	-0.003	36.633	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	2814	ALA	0	-0.017	-0.016	39.007	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	2815	TYR	0	0.012	0.011	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	2816	THR	0	0.015	-0.002	34.381	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	2817	LEU	0	-0.057	-0.024	35.896	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	2818	GLN	0	-0.031	0.001	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	2819	VAL	0	-0.018	-0.016	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	2820	GLY	0	-0.004	0.006	33.654	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	2821	ARG	1	0.792	0.882	34.548	0.097	0.097	0.000	0.000	0.000	0.000
496	A	2822	GLU	-1	-0.818	-0.888	37.557	-0.099	-0.099	0.000	0.000	0.000	0.000
497	A	2823	ALA	0	-0.011	0.001	38.970	0.004	0.004	0.000	0.000	0.000	0.000
498	A	2824	MET	0	-0.023	-0.015	40.747	0.001	0.001	0.000	0.000	0.000	0.000
499	A	2825	GLU	-1	-0.843	-0.926	44.846	-0.065	-0.065	0.000	0.000	0.000	0.000
500	A	2826	GLU	-1	-0.792	-0.850	48.556	-0.046	-0.046	0.000	0.000	0.000	0.000
501	A	2827	ARG	1	0.818	0.907	45.447	0.067	0.067	0.000	0.000	0.000	0.000
502	A	2828	LEU	0	0.012	0.015	48.376	0.004	0.004	0.000	0.000	0.000	0.000
503	A	2829	ALA	0	0.006	0.005	47.942	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	2830	LEU	0	0.005	0.003	48.378	0.003	0.003	0.000	0.000	0.000	0.000
505	A	2831	MET	0	-0.011	0.007	48.377	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	2832	VAL	0	-0.003	0.007	47.166	0.002	0.002	0.000	0.000	0.000	0.000
507	A	2833	SER	0	-0.032	-0.034	48.330	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	2834	SER	0	-0.010	-0.013	47.758	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2835	LEU	0	0.051	0.018	43.892	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	2836	SER	0	0.008	0.007	47.134	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2837	GLU	-1	-0.776	-0.887	50.602	-0.040	-0.040	0.000	0.000	0.000	0.000
512	A	2838	LEU	0	-0.024	-0.011	45.270	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2839	VAL	0	-0.007	-0.017	48.496	0.000	0.000	0.000	0.000	0.000	0.000
514	A	2840	GLU	-1	-0.905	-0.941	50.554	-0.031	-0.031	0.000	0.000	0.000	0.000
515	A	2841	LYS	1	0.877	0.926	52.536	0.040	0.040	0.000	0.000	0.000	0.000
516	A	2842	LEU	0	-0.016	-0.009	47.543	0.000	0.000	0.000	0.000	0.000	0.000
517	A	2843	GLN	0	0.003	-0.012	52.241	0.001	0.001	0.000	0.000	0.000	0.000
518	A	2844	SER	0	0.000	0.002	54.741	0.002	0.002	0.000	0.000	0.000	0.000
519	A	2845	PHE	0	-0.014	-0.019	52.742	0.000	0.000	0.000	0.000	0.000	0.000
520	A	2846	LEU	0	-0.083	-0.043	51.778	0.000	0.000	0.000	0.000	0.000	0.000
521	A	2847	ALA	0	-0.048	-0.010	55.869	0.001	0.001	0.000	0.000	0.000	0.000
522	A	2848	GLY	0	-0.043	-0.017	58.909	0.001	0.001	0.000	0.000	0.000	0.000
523	A	2849	ASP	-1	-0.916	-0.941	60.090	-0.031	-0.031	0.000	0.000	0.000	0.000
524	A	2850	ASP	-1	-0.912	-0.962	60.059	-0.037	-0.037	0.000	0.000	0.000	0.000
525	A	2851	SER	0	-0.081	-0.051	61.441	0.001	0.001	0.000	0.000	0.000	0.000
526	A	2852	ILE	0	-0.047	-0.010	56.380	0.000	0.000	0.000	0.000	0.000	0.000
527	A	2853	ALA	0	0.011	0.001	58.238	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	2854	ASP	-1	-0.926	-0.948	53.808	-0.041	-0.041	0.000	0.000	0.000	0.000
529	A	2855	LEU	0	0.011	0.008	53.083	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	2856	TYR	0	0.017	0.005	52.497	0.002	0.002	0.000	0.000	0.000	0.000
531	A	2857	ARG	1	0.809	0.855	52.622	0.046	0.046	0.000	0.000	0.000	0.000
532	A	2858	GLY	0	-0.024	-0.006	53.256	0.002	0.002	0.000	0.000	0.000	0.000
533	A	2859	GLN	0	-0.088	-0.069	52.395	0.000	0.000	0.000	0.000	0.000	0.000
534	A	2860	ALA	0	0.079	0.028	49.141	0.001	0.001	0.000	0.000	0.000	0.000
535	A	2861	LYS	1	0.964	0.974	51.180	0.046	0.046	0.000	0.000	0.000	0.000
536	A	2862	ARG	1	0.893	0.957	53.866	0.044	0.044	0.000	0.000	0.000	0.000
537	A	2863	SER	0	-0.027	-0.034	54.107	0.002	0.002	0.000	0.000	0.000	0.000
538	A	2864	ARG	1	0.951	1.022	46.211	0.065	0.065	0.000	0.000	0.000	0.000
539	A	2865	GLU	-1	-0.871	-0.927	52.361	-0.047	-0.047	0.000	0.000	0.000	0.000
540	A	2866	THR	0	0.040	-0.005	53.894	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2867	ALA	0	-0.021	-0.012	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	2868	ASP	-1	-0.914	-0.965	48.950	-0.066	-0.066	0.000	0.000	0.000	0.000
543	A	2869	ILE	0	-0.037	-0.021	49.419	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	2870	PHE	0	0.018	-0.017	49.237	0.000	0.000	0.000	0.000	0.000	0.000
545	A	2871	ALA	0	-0.066	-0.012	45.188	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	2872	GLY	0	-0.027	-0.010	45.531	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	2873	ASP	-1	-0.856	-0.914	47.225	-0.059	-0.059	0.000	0.000	0.000	0.000
548	A	2874	GLU	-1	-0.901	-0.950	46.344	-0.068	-0.068	0.000	0.000	0.000	0.000
549	A	2875	GLU	-1	-0.863	-0.938	47.597	-0.058	-0.058	0.000	0.000	0.000	0.000
550	A	2876	LEU	0	-0.115	-0.068	50.407	0.001	0.001	0.000	0.000	0.000	0.000
551	A	2877	GLN	0	-0.043	-0.035	44.791	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	2878	GLU	-1	-0.890	-0.929	46.336	-0.063	-0.063	0.000	0.000	0.000	0.000
553	A	2879	ALA	0	-0.090	-0.049	47.546	0.001	0.001	0.000	0.000	0.000	0.000
554	A	2880	ILE	0	-0.025	-0.011	46.125	0.002	0.002	0.000	0.000	0.000	0.000
555	A	2881	GLU	-1	-0.826	-0.921	42.014	-0.078	-0.078	0.000	0.000	0.000	0.000
556	A	2882	LYS	1	0.936	0.965	45.825	0.056	0.056	0.000	0.000	0.000	0.000
557	A	2883	TRP	0	-0.045	-0.040	48.683	0.003	0.003	0.000	0.000	0.000	0.000
558	A	2884	MET	0	0.001	0.013	43.207	0.001	0.001	0.000	0.000	0.000	0.000
559	A	2885	GLN	0	0.023	0.022	43.475	0.004	0.004	0.000	0.000	0.000	0.000
560	A	2886	ARG	1	0.854	0.931	46.626	0.052	0.052	0.000	0.000	0.000	0.000
561	A	2887	LYS	1	0.914	0.969	47.276	0.054	0.054	0.000	0.000	0.000	0.000
562	A	2888	LYS	1	0.859	0.951	49.914	0.049	0.049	0.000	0.000	0.000	0.000
563	A	2889	PHE	0	0.081	0.012	46.467	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	2890	ALA	0	0.041	0.038	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	2891	LYS	1	0.919	0.953	54.289	0.043	0.043	0.000	0.000	0.000	0.000
566	A	2892	LEU	0	0.026	0.015	46.314	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2893	LEU	0	0.025	-0.002	47.973	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	2894	ASP	-1	-0.918	-0.949	50.658	-0.046	-0.046	0.000	0.000	0.000	0.000
569	A	2895	PHE	0	-0.006	-0.020	51.224	0.000	0.000	0.000	0.000	0.000	0.000
570	A	2896	TRP	0	0.018	0.021	44.029	0.001	0.001	0.000	0.000	0.000	0.000
571	A	2897	VAL	0	-0.010	-0.005	49.108	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	2898	LYS	1	0.868	0.940	50.910	0.047	0.047	0.000	0.000	0.000	0.000
573	A	2899	GLY	0	-0.010	-0.015	49.299	0.001	0.001	0.000	0.000	0.000	0.000
574	A	2900	LEU	0	-0.032	0.011	47.743	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	2901	ASN	0	0.023	0.002	43.007	0.001	0.001	0.000	0.000	0.000	0.000
576	A	2902	MET	0	0.011	0.003	42.980	0.002	0.002	0.000	0.000	0.000	0.000
577	A	2903	ASP	-1	-0.804	-0.893	36.992	-0.108	-0.108	0.000	0.000	0.000	0.000
578	A	2904	TRP	0	0.032	-0.008	38.665	0.004	0.004	0.000	0.000	0.000	0.000
579	A	2905	ASN	0	0.023	-0.004	33.459	0.001	0.001	0.000	0.000	0.000	0.000
580	A	2906	LYS	1	0.865	0.938	36.861	0.092	0.092	0.000	0.000	0.000	0.000
581	A	2907	LEU	0	-0.055	-0.023	39.664	0.004	0.004	0.000	0.000	0.000	0.000
582	A	2908	TYR	0	-0.112	-0.067	36.419	0.003	0.003	0.000	0.000	0.000	0.000
583	A	2909	ASP	-1	-0.925	-0.947	37.197	-0.077	-0.077	0.000	0.000	0.000	0.000
584	A	2910	ASP	-1	-0.891	-0.929	34.511	-0.086	-0.086	0.000	0.000	0.000	0.000
585	A	2911	LYS	1	0.878	0.922	33.221	0.070	0.070	0.000	0.000	0.000	0.000
586	A	2912	LYS	1	0.925	0.960	31.476	0.118	0.118	0.000	0.000	0.000	0.000
587	A	2913	PRO	0	-0.039	-0.002	32.391	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	2914	ARG	1	0.915	0.966	30.072	0.083	0.083	0.000	0.000	0.000	0.000
589	A	2915	ARG	1	0.873	0.924	26.560	0.171	0.171	0.000	0.000	0.000	0.000
590	A	2916	ILE	0	-0.046	-0.030	30.452	-0.005	-0.005	0.000	0.000	0.000	0.000
591	A	2917	SER	0	-0.013	-0.013	31.717	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	2918	LEU	0	-0.014	-0.006	33.502	0.008	0.008	0.000	0.000	0.000	0.000
593	A	2919	PRO	0	-0.034	-0.026	36.346	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	2920	ALA	0	0.037	0.036	35.964	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	2921	TYR	0	0.016	-0.001	37.940	0.008	0.008	0.000	0.000	0.000	0.000
596	A	2922	PRO	0	-0.079	-0.024	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	2923	PHE	0	0.008	-0.011	38.151	0.002	0.002	0.000	0.000	0.000	0.000
598	A	2924	ALA	0	-0.005	-0.003	43.817	0.003	0.003	0.000	0.000	0.000	0.000
599	A	2925	ARG	1	0.917	0.958	44.530	0.048	0.048	0.000	0.000	0.000	0.000
600	A	2926	GLU	-1	-0.871	-0.906	47.763	-0.047	-0.047	0.000	0.000	0.000	0.000
601	A	2927	HIS	0	-0.045	-0.036	48.250	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	2928	TYR	0	-0.063	-0.057	47.461	0.001	0.001	0.000	0.000	0.000	0.000
603	A	2929	TRP	0	0.045	-0.009	45.776	-0.003	-0.003	0.000	0.000	0.000	0.000
604	A	2930	LEU	0	0.003	0.002	48.324	0.001	0.001	0.000	0.000	0.000	0.000
605	A	2931	PRO	0	0.006	0.016	51.642	0.001	0.001	0.000	0.000	0.000	0.000
606	A	2932	LYS	1	0.952	0.963	55.115	0.026	0.026	0.000	0.000	0.000	0.000
607	A	2933	PRO	0	-0.013	-0.020	55.666	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2318:ILE)