FMO DATABASE

FMODB ID: 6Y99Z

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	607
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13630281.519984
FMO2-HF: Nuclear repulsion	13393891.462451
FMO2-HF: Total energy	-236390.057533
FMO2-MP2: Total energy	-237081.078558

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.
-2.703	-0.062999999999998	-0.013	-1.318	-1.308	0.007

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 : 0.011 / q_NPA : 0.004

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	0.829	0.890	3.709	-0.279	2.361	-0.013	-1.318	-1.308	0.007
4	A	2321	GLU	-1	-0.809	-0.871	5.798	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	2322	PRO	0	0.050	0.024	9.310	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	2323	ILE	0	-0.016	0.002	12.221	0.062	0.062	0.000	0.000	0.000	0.000
7	A	2324	ALA	0	0.001	0.006	14.711	0.039	0.039	0.000	0.000	0.000	0.000
8	A	2325	ILE	0	0.025	0.009	18.154	0.005	0.005	0.000	0.000	0.000	0.000
9	A	2326	ILE	0	-0.003	-0.013	21.317	0.021	0.021	0.000	0.000	0.000	0.000
10	A	2327	GLY	0	0.006	0.009	23.847	0.024	0.024	0.000	0.000	0.000	0.000
11	A	2328	MET	0	-0.057	-0.027	25.848	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	2329	SER	0	-0.019	-0.005	28.358	0.011	0.011	0.000	0.000	0.000	0.000
13	A	2330	GLY	0	-0.004	-0.017	30.907	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	2331	ARG	1	0.846	0.953	33.401	0.123	0.123	0.000	0.000	0.000	0.000
15	A	2332	TYR	0	0.026	-0.002	30.649	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	2333	PRO	0	0.015	0.012	37.430	0.005	0.005	0.000	0.000	0.000	0.000
17	A	2334	LYS	1	0.878	0.940	40.441	0.081	0.081	0.000	0.000	0.000	0.000
18	A	2335	ALA	0	-0.024	-0.002	38.569	0.002	0.002	0.000	0.000	0.000	0.000
19	A	2336	ARG	1	0.894	0.953	39.123	0.087	0.087	0.000	0.000	0.000	0.000
20	A	2337	SER	0	-0.004	-0.038	37.885	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	2338	LEU	0	0.092	0.026	31.701	0.002	0.002	0.000	0.000	0.000	0.000
22	A	2339	ASN	0	-0.016	-0.010	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	2340	GLU	-1	-0.807	-0.867	37.907	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	2341	TYR	0	-0.009	-0.021	31.404	0.007	0.007	0.000	0.000	0.000	0.000
25	A	2342	TRP	0	0.017	0.003	32.429	0.000	0.000	0.000	0.000	0.000	0.000
26	A	2343	GLU	-1	-0.793	-0.871	36.345	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	2344	ASN	0	-0.019	-0.010	39.131	0.009	0.009	0.000	0.000	0.000	0.000
28	A	2345	LEU	0	-0.018	0.001	33.068	0.003	0.003	0.000	0.000	0.000	0.000
29	A	2346	LYS	1	0.839	0.905	37.006	0.100	0.100	0.000	0.000	0.000	0.000
30	A	2347	SER	0	-0.065	-0.050	38.249	0.005	0.005	0.000	0.000	0.000	0.000
31	A	2348	GLY	0	0.011	0.014	39.374	0.005	0.005	0.000	0.000	0.000	0.000
32	A	2349	LYS	1	0.906	0.959	40.405	0.082	0.082	0.000	0.000	0.000	0.000
33	A	2350	ASP	-1	-0.806	-0.913	40.823	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	2351	CYS	0	-0.114	-0.064	40.616	0.003	0.003	0.000	0.000	0.000	0.000
35	A	2352	ILE	0	-0.002	0.016	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	2353	THR	0	-0.044	-0.025	43.863	0.003	0.003	0.000	0.000	0.000	0.000
37	A	2354	GLU	-1	-0.764	-0.874	46.750	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	2355	ILE	0	-0.034	-0.006	47.093	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2356	PRO	0	-0.005	0.003	47.590	0.003	0.003	0.000	0.000	0.000	0.000
40	A	2357	GLU	-1	-0.824	-0.922	50.598	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	2358	GLU	-1	-0.958	-0.963	49.784	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	2359	ARG	1	0.755	0.856	43.662	0.087	0.087	0.000	0.000	0.000	0.000
43	A	2360	TRP	0	-0.036	-0.027	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	2361	SER	0	0.010	0.012	52.366	0.000	0.000	0.000	0.000	0.000	0.000
45	A	2362	LEU	0	0.037	-0.001	51.876	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	2363	ASP	-1	-0.896	-0.929	54.993	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	2364	GLY	0	-0.054	-0.028	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	2365	PHE	0	-0.040	-0.022	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	2366	PHE	0	-0.001	-0.020	51.056	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	2367	GLU	-1	-0.846	-0.921	52.983	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	2368	PRO	0	-0.017	-0.006	52.958	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	2369	ASP	-1	-0.857	-0.914	52.709	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	2370	PRO	0	0.054	-0.006	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	2371	ASP	-1	-0.887	-0.957	50.336	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	2372	LYS	1	0.750	0.852	52.386	0.039	0.039	0.000	0.000	0.000	0.000
56	A	2373	ALA	0	-0.001	-0.011	51.235	0.000	0.000	0.000	0.000	0.000	0.000
57	A	2374	VAL	0	-0.031	-0.005	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2375	ALA	0	-0.051	-0.017	51.020	0.000	0.000	0.000	0.000	0.000	0.000
59	A	2376	GLU	-1	-0.871	-0.906	54.306	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	2377	GLY	0	-0.033	0.001	51.674	0.000	0.000	0.000	0.000	0.000	0.000
61	A	2378	LYS	1	0.846	0.913	52.227	0.043	0.043	0.000	0.000	0.000	0.000
62	A	2379	SER	0	-0.019	-0.027	47.280	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	2380	TYR	0	-0.021	-0.008	44.407	0.002	0.002	0.000	0.000	0.000	0.000
64	A	2381	GLY	0	-0.024	-0.007	46.521	0.000	0.000	0.000	0.000	0.000	0.000
65	A	2382	LYS	1	0.812	0.887	47.591	0.054	0.054	0.000	0.000	0.000	0.000
66	A	2383	TRP	0	0.027	0.001	45.591	0.000	0.000	0.000	0.000	0.000	0.000
67	A	2384	GLY	0	0.063	0.024	42.556	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	2385	GLY	0	0.014	0.028	40.442	0.003	0.003	0.000	0.000	0.000	0.000
69	A	2386	PHE	0	-0.013	-0.008	40.551	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	2387	VAL	0	-0.024	-0.011	38.604	0.000	0.000	0.000	0.000	0.000	0.000
71	A	2388	ASP	-1	-0.911	-0.962	41.937	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	2389	GLY	0	-0.032	-0.033	43.364	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	2390	PHE	0	-0.031	-0.014	42.521	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2391	ALA	0	0.006	0.009	43.100	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	2392	ASP	-1	-0.832	-0.914	44.335	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	2393	PHE	0	-0.036	-0.033	40.090	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	2394	ASP	-1	-0.762	-0.883	43.506	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	2395	PRO	0	0.012	0.004	44.140	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	2396	LEU	0	0.023	0.011	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	2397	PHE	0	-0.052	-0.002	39.155	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2398	PHE	0	-0.036	-0.028	37.617	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	2399	ASN	0	-0.086	-0.037	41.954	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2400	MET	0	-0.039	0.000	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2401	SER	0	0.007	-0.002	45.641	0.003	0.003	0.000	0.000	0.000	0.000
85	A	2402	PRO	0	0.055	0.007	48.188	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	2403	TRP	0	0.006	0.009	49.294	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	2404	GLU	-1	-0.765	-0.900	44.081	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	2405	ALA	0	0.017	0.006	45.064	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	2406	MET	0	-0.036	0.006	45.620	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	2407	HIS	0	-0.016	-0.004	46.048	0.001	0.001	0.000	0.000	0.000	0.000
91	A	2408	PHE	0	-0.020	-0.004	38.597	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2409	ASP	-1	-0.723	-0.848	39.697	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	2410	PRO	0	0.012	-0.005	40.403	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	2411	GLN	0	-0.027	-0.027	36.528	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	2412	GLU	-1	-0.823	-0.945	35.938	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	2413	ARG	1	0.815	0.927	36.806	0.087	0.087	0.000	0.000	0.000	0.000
97	A	2414	LEU	0	0.020	0.011	37.281	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	2415	PHE	0	0.016	0.000	28.330	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	2416	MET	0	-0.023	-0.002	33.443	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	2417	GLU	-1	-0.824	-0.914	35.139	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	2418	SER	0	-0.022	0.002	32.265	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	2419	CYS	0	-0.006	-0.006	30.552	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	2420	TRP	0	-0.041	-0.026	31.385	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	2421	GLU	-1	-0.926	-0.985	33.653	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	2422	VAL	0	-0.062	-0.001	27.514	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	2423	LEU	0	0.018	0.010	28.074	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	2424	GLU	-1	-0.740	-0.864	30.302	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	2425	ASP	-1	-0.772	-0.833	29.707	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	2426	ALA	0	0.005	0.010	26.951	0.000	0.000	0.000	0.000	0.000	0.000
110	A	2427	GLY	0	-0.055	-0.009	28.815	0.000	0.000	0.000	0.000	0.000	0.000
111	A	2428	TYR	0	-0.087	-0.084	24.678	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	2429	THR	0	0.049	0.022	30.622	0.004	0.004	0.000	0.000	0.000	0.000
113	A	2430	ARG	1	0.857	0.888	31.415	0.114	0.114	0.000	0.000	0.000	0.000
114	A	2431	GLN	0	-0.083	-0.041	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	2432	GLN	0	0.055	0.028	28.620	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	2433	LEU	0	0.006	0.003	26.104	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	2434	ALA	0	-0.029	-0.025	27.457	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	2435	GLU	-1	-0.897	-0.936	29.188	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	2436	LYS	1	0.806	0.902	23.522	0.210	0.210	0.000	0.000	0.000	0.000
120	A	2437	TYR	0	-0.025	-0.043	21.771	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	2438	ASN	0	-0.008	0.011	24.040	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	2439	ARG	1	0.882	0.939	26.121	0.146	0.146	0.000	0.000	0.000	0.000
123	A	2440	ARG	1	0.803	0.915	18.048	0.299	0.299	0.000	0.000	0.000	0.000
124	A	2441	VAL	0	0.012	-0.006	22.004	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	2442	GLY	0	0.018	0.014	22.057	0.016	0.016	0.000	0.000	0.000	0.000
126	A	2443	VAL	0	-0.035	-0.018	23.026	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	2444	PHE	0	0.030	0.005	20.056	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2445	GLY	0	0.023	0.008	24.442	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	2446	GLY	0	-0.015	-0.018	27.471	0.005	0.005	0.000	0.000	0.000	0.000
130	A	2447	ILE	0	-0.028	-0.032	28.156	0.010	0.010	0.000	0.000	0.000	0.000
131	A	2448	THR	0	-0.017	-0.035	31.336	0.000	0.000	0.000	0.000	0.000	0.000
132	A	2449	LYS	1	0.830	0.931	33.465	0.119	0.119	0.000	0.000	0.000	0.000
133	A	2450	THR	0	0.031	0.021	37.140	0.000	0.000	0.000	0.000	0.000	0.000
134	A	2451	GLY	0	0.043	-0.001	39.870	0.001	0.001	0.000	0.000	0.000	0.000
135	A	2452	PHE	0	0.002	0.013	42.847	0.005	0.005	0.000	0.000	0.000	0.000
136	A	2453	SER	0	0.030	0.005	43.809	0.003	0.003	0.000	0.000	0.000	0.000
137	A	2454	LEU	0	-0.040	-0.010	45.340	0.004	0.004	0.000	0.000	0.000	0.000
138	A	2455	TYR	0	-0.028	-0.036	47.645	0.005	0.005	0.000	0.000	0.000	0.000
139	A	2456	GLY	0	0.008	0.012	49.551	0.002	0.002	0.000	0.000	0.000	0.000
140	A	2457	PRO	0	0.005	-0.010	50.382	0.003	0.003	0.000	0.000	0.000	0.000
141	A	2458	ASP	-1	-0.845	-0.918	53.581	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	2459	LEU	0	0.004	0.005	52.288	0.002	0.002	0.000	0.000	0.000	0.000
143	A	2460	TRP	0	-0.034	-0.032	49.155	0.001	0.001	0.000	0.000	0.000	0.000
144	A	2461	LYS	1	0.816	0.909	56.441	0.050	0.050	0.000	0.000	0.000	0.000
145	A	2462	GLN	0	-0.045	-0.021	59.170	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2463	GLY	0	-0.012	0.001	59.647	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2464	GLU	-1	-0.931	-0.958	56.166	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	2465	LEU	0	-0.061	-0.027	55.077	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	2466	ILE	0	-0.011	-0.009	50.766	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2467	TYR	0	0.004	0.003	48.484	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2468	PRO	0	-0.003	0.026	46.569	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	2469	HIS	0	-0.055	-0.050	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2470	THR	0	-0.023	-0.026	37.584	0.000	0.000	0.000	0.000	0.000	0.000
154	A	2471	SER	0	-0.059	-0.029	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	2472	PHE	0	0.061	0.013	32.179	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	2473	SER	0	0.013	-0.003	31.668	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	2474	SER	0	-0.015	-0.006	32.416	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	2475	LEU	0	0.017	0.040	30.681	0.000	0.000	0.000	0.000	0.000	0.000
159	A	2476	THR	0	-0.004	0.003	27.616	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2477	ASN	0	0.019	0.018	30.585	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	2478	ARG	1	0.859	0.917	32.372	0.108	0.108	0.000	0.000	0.000	0.000
162	A	2479	VAL	0	0.014	0.015	30.286	0.005	0.005	0.000	0.000	0.000	0.000
163	A	2480	SER	0	0.025	-0.003	29.142	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	2481	TYR	0	-0.033	-0.004	30.964	0.004	0.004	0.000	0.000	0.000	0.000
165	A	2482	PHE	0	-0.016	0.004	34.462	0.003	0.003	0.000	0.000	0.000	0.000
166	A	2483	LEU	0	-0.031	-0.034	30.675	0.005	0.005	0.000	0.000	0.000	0.000
167	A	2484	ASN	0	-0.022	0.009	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	2485	LEU	0	-0.019	-0.015	27.270	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	2486	GLN	0	-0.017	-0.031	26.675	0.019	0.019	0.000	0.000	0.000	0.000
170	A	2487	GLY	0	0.016	0.026	23.315	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2488	PRO	0	-0.027	-0.017	20.389	0.017	0.017	0.000	0.000	0.000	0.000
172	A	2489	SER	0	0.027	0.010	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	2490	MET	0	-0.048	-0.022	21.392	0.017	0.017	0.000	0.000	0.000	0.000
174	A	2491	PRO	0	0.022	0.023	26.172	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	2492	ILE	0	-0.038	-0.036	22.957	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	2493	ASP	-1	-0.744	-0.866	26.528	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	2494	THR	0	-0.052	-0.048	23.789	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2495	MET	0	0.034	0.014	27.174	0.002	0.002	0.000	0.000	0.000	0.000
179	A	2496	CSD	-1	-0.817	-0.878	29.257	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	2497	SER	0	-0.025	-0.008	23.843	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	2498	ALA	0	-0.027	0.025	24.459	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	2499	SER	0	0.013	-0.027	24.943	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	2500	LEU	0	-0.046	-0.015	20.547	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	2501	THR	0	0.006	-0.012	20.494	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	2502	ALA	0	-0.027	-0.004	20.307	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	2503	ILE	0	0.021	0.014	18.411	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	2504	HIS	0	0.038	0.036	13.447	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	2505	GLU	-1	-0.880	-0.955	15.759	-0.516	-0.516	0.000	0.000	0.000	0.000
189	A	2506	ALA	0	-0.006	0.012	17.033	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	2507	CYS	0	-0.042	-0.024	13.510	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	2508	GLU	-1	-0.774	-0.866	10.672	-1.400	-1.400	0.000	0.000	0.000	0.000
192	A	2509	HIS	1	0.828	0.914	12.980	0.427	0.427	0.000	0.000	0.000	0.000
193	A	2510	LEU	0	-0.019	0.006	14.264	0.030	0.030	0.000	0.000	0.000	0.000
194	A	2511	TYR	0	-0.089	-0.070	9.099	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	2512	ASN	0	-0.072	-0.043	10.174	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	2513	GLY	0	0.012	0.018	11.960	0.080	0.080	0.000	0.000	0.000	0.000
197	A	2514	ASP	-1	-0.850	-0.915	14.400	-0.316	-0.316	0.000	0.000	0.000	0.000
198	A	2515	CYS	0	-0.136	-0.067	17.102	0.050	0.050	0.000	0.000	0.000	0.000
199	A	2516	GLU	-1	-0.860	-0.922	17.135	-0.338	-0.338	0.000	0.000	0.000	0.000
200	A	2517	LEU	0	-0.030	-0.016	18.770	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	2518	ALA	0	0.010	-0.002	19.563	0.008	0.008	0.000	0.000	0.000	0.000
202	A	2519	ILE	0	0.015	0.021	21.351	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2520	ALA	0	0.008	0.008	21.653	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	2521	GLY	0	0.037	0.007	23.779	0.007	0.007	0.000	0.000	0.000	0.000
205	A	2522	GLY	0	0.002	0.007	26.554	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	2523	VAL	0	-0.044	-0.013	29.503	0.005	0.005	0.000	0.000	0.000	0.000
207	A	2524	ASN	0	-0.066	-0.032	33.246	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	2525	LEU	0	0.030	0.008	35.761	0.003	0.003	0.000	0.000	0.000	0.000
209	A	2526	TYR	0	-0.046	-0.055	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2527	LEU	0	0.004	0.002	41.832	0.004	0.004	0.000	0.000	0.000	0.000
211	A	2528	HIS	0	0.071	0.063	44.884	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2529	PRO	0	0.083	0.061	45.857	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2530	SER	0	0.000	-0.028	46.413	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2531	SER	0	-0.038	-0.031	41.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	2532	TYR	0	0.008	-0.031	42.965	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	2533	VAL	0	0.003	0.027	45.020	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2534	PHE	0	-0.003	-0.002	39.367	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2535	LEU	0	0.017	0.003	38.396	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2536	SER	0	-0.017	-0.013	42.222	0.001	0.001	0.000	0.000	0.000	0.000
220	A	2537	ALA	0	0.008	0.012	45.214	0.002	0.002	0.000	0.000	0.000	0.000
221	A	2538	LEU	0	-0.057	-0.025	39.074	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2539	HIS	1	0.839	0.923	41.535	0.054	0.054	0.000	0.000	0.000	0.000
223	A	2540	MET	0	-0.019	-0.002	36.479	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	2541	LEU	0	-0.030	0.002	39.796	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	2542	SER	0	0.018	0.014	41.653	0.005	0.005	0.000	0.000	0.000	0.000
226	A	2543	VAL	0	-0.005	-0.020	43.312	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2544	ASP	-1	-0.826	-0.881	45.117	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	2545	GLY	0	-0.007	-0.002	44.338	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	2546	GLN	0	-0.002	-0.016	41.654	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	2547	CYS	0	-0.029	0.020	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	2548	LYS	1	0.842	0.903	37.772	0.060	0.060	0.000	0.000	0.000	0.000
232	A	2549	SER	0	-0.014	-0.023	33.031	0.002	0.002	0.000	0.000	0.000	0.000
233	A	2550	PHE	0	-0.053	-0.043	28.627	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2551	GLY	0	0.018	0.018	34.771	0.005	0.005	0.000	0.000	0.000	0.000
235	A	2552	GLN	0	-0.117	-0.075	38.492	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	2553	GLY	0	0.056	0.033	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	2554	GLY	0	-0.035	-0.002	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	2555	ASN	0	-0.039	-0.021	39.980	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	2556	GLY	0	0.024	0.015	38.981	0.002	0.002	0.000	0.000	0.000	0.000
240	A	2557	PHE	0	-0.014	-0.026	36.389	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	2558	VAL	0	0.016	0.015	38.633	0.005	0.005	0.000	0.000	0.000	0.000
242	A	2559	PRO	0	0.019	0.012	38.404	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	2560	GLY	0	0.062	0.032	37.758	0.005	0.005	0.000	0.000	0.000	0.000
244	A	2561	GLU	-1	-0.757	-0.827	37.194	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	2562	GLY	0	0.002	-0.024	35.198	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2563	VAL	0	-0.019	-0.002	33.241	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	2564	GLY	0	0.031	0.027	30.563	0.005	0.005	0.000	0.000	0.000	0.000
248	A	2565	THR	0	-0.026	-0.021	27.343	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	2566	VAL	0	0.009	-0.005	22.572	0.005	0.005	0.000	0.000	0.000	0.000
250	A	2567	LEU	0	-0.016	-0.001	23.531	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	2568	LEU	0	-0.039	-0.025	18.183	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	2569	LYS	1	0.835	0.896	18.046	0.308	0.308	0.000	0.000	0.000	0.000
253	A	2570	PRO	0	0.031	0.021	13.176	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	2571	LEU	0	0.029	0.020	14.291	0.073	0.073	0.000	0.000	0.000	0.000
255	A	2572	SER	0	-0.032	-0.046	13.081	0.086	0.086	0.000	0.000	0.000	0.000
256	A	2573	LYS	1	0.909	0.939	12.467	0.610	0.610	0.000	0.000	0.000	0.000
257	A	2574	ALA	0	0.016	0.016	17.901	0.038	0.038	0.000	0.000	0.000	0.000
258	A	2575	ILE	0	-0.023	-0.016	17.658	0.032	0.032	0.000	0.000	0.000	0.000
259	A	2576	ALA	0	-0.043	-0.012	19.403	0.028	0.028	0.000	0.000	0.000	0.000
260	A	2577	ASP	-1	-0.741	-0.823	21.265	-0.226	-0.226	0.000	0.000	0.000	0.000
261	A	2578	GLY	0	0.008	0.018	23.694	0.017	0.017	0.000	0.000	0.000	0.000
262	A	2579	ASP	-1	-0.759	-0.834	23.219	-0.242	-0.242	0.000	0.000	0.000	0.000
263	A	2580	HIS	1	0.832	0.918	25.180	0.193	0.193	0.000	0.000	0.000	0.000
264	A	2581	ILE	0	-0.045	-0.030	20.194	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	2582	TYR	0	-0.092	-0.073	23.821	0.018	0.018	0.000	0.000	0.000	0.000
266	A	2583	GLY	0	0.004	-0.003	21.591	0.018	0.018	0.000	0.000	0.000	0.000
267	A	2584	LEU	0	-0.054	-0.022	15.874	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	2585	ILE	0	0.039	0.015	14.411	0.022	0.022	0.000	0.000	0.000	0.000
269	A	2586	ARG	1	0.778	0.860	10.571	0.527	0.527	0.000	0.000	0.000	0.000
270	A	2587	GLY	0	0.028	0.016	10.719	-0.262	-0.262	0.000	0.000	0.000	0.000
271	A	2588	THR	0	-0.023	-0.011	11.804	0.128	0.128	0.000	0.000	0.000	0.000
272	A	2589	SER	0	-0.041	-0.027	12.249	-0.127	-0.127	0.000	0.000	0.000	0.000
273	A	2590	VAL	0	0.068	0.023	14.306	0.061	0.061	0.000	0.000	0.000	0.000
274	A	2591	ASN	0	-0.039	-0.017	16.326	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	2592	HIS	0	0.023	0.012	18.810	0.009	0.009	0.000	0.000	0.000	0.000
276	A	2593	GLY	0	-0.007	0.004	22.047	0.006	0.006	0.000	0.000	0.000	0.000
277	A	2594	GLY	0	0.024	0.016	24.371	0.014	0.014	0.000	0.000	0.000	0.000
278	A	2595	LYS	1	0.860	0.925	25.835	0.054	0.054	0.000	0.000	0.000	0.000
279	A	2596	THR	0	0.067	0.030	28.129	0.007	0.007	0.000	0.000	0.000	0.000
280	A	2597	ASN	0	-0.039	-0.032	30.571	0.007	0.007	0.000	0.000	0.000	0.000
281	A	2598	GLY	0	0.035	0.002	33.254	0.005	0.005	0.000	0.000	0.000	0.000
282	A	2599	TYR	0	0.002	0.013	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	2600	THR	0	0.063	0.031	31.814	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	2601	VAL	0	-0.086	-0.021	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2602	PRO	0	0.044	0.028	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	2603	ASN	0	0.010	-0.010	24.807	0.013	0.013	0.000	0.000	0.000	0.000
287	A	2604	PRO	0	0.058	0.029	24.410	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	2605	THR	0	0.002	0.004	21.484	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	2606	ALA	0	0.034	0.015	20.444	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	2607	GLN	0	0.029	0.013	19.439	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	2608	GLY	0	0.042	0.019	19.257	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	2609	GLU	-1	-0.978	-0.994	16.115	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	2610	LEU	0	-0.063	-0.004	14.699	-0.052	-0.052	0.000	0.000	0.000	0.000
294	A	2611	ILE	0	0.003	0.002	14.758	-0.077	-0.077	0.000	0.000	0.000	0.000
295	A	2612	ARG	1	0.759	0.850	11.652	0.180	0.180	0.000	0.000	0.000	0.000
296	A	2613	GLN	0	0.028	0.022	10.068	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	2614	ALA	0	-0.009	0.004	9.834	-0.222	-0.222	0.000	0.000	0.000	0.000
298	A	2615	LEU	0	0.007	-0.005	11.033	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	2616	ASP	-1	-0.842	-0.914	7.576	-0.371	-0.371	0.000	0.000	0.000	0.000
300	A	2617	LYS	1	0.758	0.877	6.214	0.916	0.916	0.000	0.000	0.000	0.000
301	A	2618	ALA	0	-0.003	0.015	7.181	-0.361	-0.361	0.000	0.000	0.000	0.000
302	A	2619	GLY	0	-0.001	0.011	8.468	0.062	0.062	0.000	0.000	0.000	0.000
303	A	2620	VAL	0	-0.086	-0.039	8.936	0.182	0.182	0.000	0.000	0.000	0.000
304	A	2621	HIS	0	0.082	0.047	12.702	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	2622	ALA	0	0.047	0.014	14.943	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	2623	LYS	1	0.794	0.902	17.699	0.055	0.055	0.000	0.000	0.000	0.000
307	A	2624	THR	0	-0.091	-0.066	17.003	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	2625	VAL	0	-0.014	0.012	17.696	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	2626	SER	0	0.005	-0.013	20.153	0.025	0.025	0.000	0.000	0.000	0.000
310	A	2627	TYR	0	-0.031	-0.048	22.970	0.020	0.020	0.000	0.000	0.000	0.000
311	A	2628	ILE	0	-0.016	-0.002	20.613	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	2629	GLU	-1	-0.734	-0.830	23.972	-0.147	-0.147	0.000	0.000	0.000	0.000
313	A	2630	ALA	0	0.006	-0.012	24.769	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	2631	HIS	0	0.019	0.004	26.176	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	2632	GLY	0	0.040	0.022	27.650	0.006	0.006	0.000	0.000	0.000	0.000
316	A	2633	THR	0	-0.022	-0.007	30.768	0.004	0.004	0.000	0.000	0.000	0.000
317	A	2634	GLY	0	0.056	0.039	33.436	0.005	0.005	0.000	0.000	0.000	0.000
318	A	2635	THR	0	-0.051	-0.025	34.178	0.006	0.006	0.000	0.000	0.000	0.000
319	A	2636	GLU	-1	-0.888	-0.949	35.644	-0.055	-0.055	0.000	0.000	0.000	0.000
320	A	2637	LEU	0	-0.021	-0.015	33.661	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2638	GLY	0	0.014	-0.004	31.636	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2639	ASP	-1	-0.767	-0.875	30.492	-0.107	-0.107	0.000	0.000	0.000	0.000
323	A	2640	PRO	0	0.044	0.001	30.575	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	2641	ILE	0	-0.031	-0.001	27.730	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2642	GLU	-1	-0.734	-0.865	25.323	-0.173	-0.173	0.000	0.000	0.000	0.000
326	A	2643	ILE	0	-0.018	-0.001	25.382	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	2644	SER	0	-0.045	-0.032	25.791	0.005	0.005	0.000	0.000	0.000	0.000
328	A	2645	GLY	0	0.028	0.016	23.016	0.005	0.005	0.000	0.000	0.000	0.000
329	A	2646	LEU	0	0.007	0.004	21.147	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	2647	ILE	0	-0.022	-0.013	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2648	GLN	0	-0.028	0.005	19.277	0.025	0.025	0.000	0.000	0.000	0.000
332	A	2649	ALA	0	-0.003	0.005	16.880	0.018	0.018	0.000	0.000	0.000	0.000
333	A	2650	PHE	0	0.067	0.007	17.355	0.007	0.007	0.000	0.000	0.000	0.000
334	A	2651	ARG	1	0.912	0.958	19.276	0.050	0.050	0.000	0.000	0.000	0.000
335	A	2652	LYS	1	0.800	0.909	15.589	0.062	0.062	0.000	0.000	0.000	0.000
336	A	2653	ASP	-1	-0.775	-0.853	14.831	-0.085	-0.085	0.000	0.000	0.000	0.000
337	A	2654	THR	0	-0.040	-0.028	17.610	0.018	0.018	0.000	0.000	0.000	0.000
338	A	2655	GLN	0	0.012	-0.011	21.334	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	2656	ASP	-1	-0.839	-0.882	24.488	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	2657	THR	0	-0.052	-0.043	25.954	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	2658	GLY	0	-0.028	-0.015	28.545	0.003	0.003	0.000	0.000	0.000	0.000
342	A	2659	TYR	0	-0.045	-0.036	21.360	0.013	0.013	0.000	0.000	0.000	0.000
343	A	2660	CYS	0	-0.047	-0.002	24.191	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	2661	ALA	0	0.007	0.026	26.245	0.007	0.007	0.000	0.000	0.000	0.000
345	A	2662	ILE	0	-0.025	-0.011	26.451	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	2663	GLY	0	0.048	0.014	28.484	0.014	0.014	0.000	0.000	0.000	0.000
347	A	2664	SER	0	-0.020	-0.013	29.059	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	2665	VAL	0	0.021	0.025	30.800	0.011	0.011	0.000	0.000	0.000	0.000
349	A	2666	LYS	1	0.853	0.929	28.915	0.169	0.169	0.000	0.000	0.000	0.000
350	A	2667	SER	0	-0.038	-0.005	34.321	0.008	0.008	0.000	0.000	0.000	0.000
351	A	2668	ASN	0	-0.029	-0.019	35.863	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2669	ILE	0	-0.010	-0.022	33.827	0.005	0.005	0.000	0.000	0.000	0.000
353	A	2670	GLY	0	0.084	0.046	37.336	0.001	0.001	0.000	0.000	0.000	0.000
354	A	2671	HIS	0	-0.045	-0.069	31.004	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	2672	LEU	0	-0.014	0.004	32.782	0.002	0.002	0.000	0.000	0.000	0.000
356	A	2673	GLU	-1	-0.782	-0.867	31.937	-0.122	-0.122	0.000	0.000	0.000	0.000
357	A	2674	ALA	0	0.065	0.054	29.857	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	2675	ALA	0	-0.010	0.010	29.019	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	2676	ALA	0	-0.008	-0.010	29.234	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	2677	GLY	0	0.035	0.014	25.571	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	2678	ILE	0	-0.008	-0.003	25.452	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	2679	ALA	0	0.063	0.040	27.185	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2680	GLY	0	0.023	0.015	27.156	0.007	0.007	0.000	0.000	0.000	0.000
364	A	2681	VAL	0	-0.011	-0.014	22.706	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	2682	ALA	0	0.018	0.000	25.324	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2683	LYS	1	0.856	0.929	28.486	0.157	0.157	0.000	0.000	0.000	0.000
367	A	2684	ILE	0	0.005	0.001	22.795	0.009	0.009	0.000	0.000	0.000	0.000
368	A	2685	LEU	0	0.038	0.011	22.801	0.003	0.003	0.000	0.000	0.000	0.000
369	A	2686	LEU	0	-0.036	-0.008	26.533	0.011	0.011	0.000	0.000	0.000	0.000
370	A	2687	GLN	0	0.036	0.022	27.694	0.021	0.021	0.000	0.000	0.000	0.000
371	A	2688	MET	0	-0.066	-0.017	21.238	0.005	0.005	0.000	0.000	0.000	0.000
372	A	2689	LYS	1	0.914	0.974	27.108	0.153	0.153	0.000	0.000	0.000	0.000
373	A	2690	HIS	0	-0.066	-0.051	29.496	0.012	0.012	0.000	0.000	0.000	0.000
374	A	2691	GLN	0	0.007	0.016	28.552	0.016	0.016	0.000	0.000	0.000	0.000
375	A	2692	GLN	0	-0.001	-0.006	30.423	0.009	0.009	0.000	0.000	0.000	0.000
376	A	2693	LEU	0	-0.017	-0.004	27.971	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	2694	VAL	0	-0.018	-0.013	31.928	0.009	0.009	0.000	0.000	0.000	0.000
378	A	2695	PRO	0	-0.028	-0.010	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	2696	SER	0	-0.011	0.003	33.458	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	2697	LEU	0	-0.041	-0.022	35.463	0.007	0.007	0.000	0.000	0.000	0.000
381	A	2698	HIS	0	-0.045	-0.030	38.090	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2699	ALA	0	0.077	0.027	37.230	0.001	0.001	0.000	0.000	0.000	0.000
383	A	2700	LYS	1	0.946	0.991	39.094	0.062	0.062	0.000	0.000	0.000	0.000
384	A	2701	GLU	-1	-0.890	-0.919	41.588	-0.044	-0.044	0.000	0.000	0.000	0.000
385	A	2702	LEU	0	0.003	-0.001	35.777	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	2703	ASN	0	0.053	0.015	36.216	0.009	0.009	0.000	0.000	0.000	0.000
387	A	2704	PRO	0	0.035	0.015	37.505	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2705	ASN	0	-0.055	-0.029	37.174	0.007	0.007	0.000	0.000	0.000	0.000
389	A	2706	ILE	0	-0.015	0.003	31.897	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2707	PRO	0	0.004	0.011	32.420	0.001	0.001	0.000	0.000	0.000	0.000
391	A	2708	PHE	0	0.098	0.034	30.115	0.002	0.002	0.000	0.000	0.000	0.000
392	A	2709	SER	0	0.027	0.035	31.456	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2710	LYS	1	0.841	0.918	31.570	0.031	0.031	0.000	0.000	0.000	0.000
394	A	2711	THR	0	-0.021	-0.021	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2712	PRO	0	0.056	0.022	23.532	0.006	0.006	0.000	0.000	0.000	0.000
396	A	2713	PHE	0	-0.003	-0.006	22.657	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	2714	VAL	0	0.020	0.015	28.322	0.011	0.011	0.000	0.000	0.000	0.000
398	A	2715	VAL	0	-0.006	-0.003	31.252	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	2716	GLN	0	-0.033	-0.021	31.860	0.005	0.005	0.000	0.000	0.000	0.000
400	A	2717	GLN	0	-0.021	-0.023	33.775	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2718	ASP	-1	-0.908	-0.956	37.116	-0.066	-0.066	0.000	0.000	0.000	0.000
402	A	2719	LEU	0	-0.013	0.003	36.044	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	2720	VAL	0	-0.034	-0.012	33.400	0.007	0.007	0.000	0.000	0.000	0.000
404	A	2721	GLU	-1	-0.870	-0.946	32.587	-0.089	-0.089	0.000	0.000	0.000	0.000
405	A	2722	TRP	0	0.001	-0.009	24.059	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	2723	LYS	1	0.890	0.958	29.163	0.066	0.066	0.000	0.000	0.000	0.000
407	A	2724	ARG	1	0.837	0.917	24.071	0.140	0.140	0.000	0.000	0.000	0.000
408	A	2725	PRO	0	-0.007	0.012	22.178	0.016	0.016	0.000	0.000	0.000	0.000
409	A	2726	LEU	0	-0.004	-0.017	23.975	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2727	MET	0	-0.041	-0.008	16.997	0.001	0.001	0.000	0.000	0.000	0.000
411	A	2728	GLU	-1	-0.907	-0.957	22.460	0.040	0.040	0.000	0.000	0.000	0.000
412	A	2729	VAL	0	-0.069	-0.015	17.320	0.004	0.004	0.000	0.000	0.000	0.000
413	A	2730	ASN	0	0.005	-0.033	19.476	0.031	0.031	0.000	0.000	0.000	0.000
414	A	2731	GLY	0	0.036	0.035	21.910	0.005	0.005	0.000	0.000	0.000	0.000
415	A	2732	VAL	0	-0.072	-0.027	23.484	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	2733	LEU	0	0.021	0.007	23.733	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	2734	ARG	1	0.959	0.976	15.774	0.078	0.078	0.000	0.000	0.000	0.000
418	A	2735	GLU	-1	-0.876	-0.925	22.893	-0.107	-0.107	0.000	0.000	0.000	0.000
419	A	2736	PHE	0	-0.028	-0.026	16.066	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	2737	PRO	0	0.042	0.021	17.970	0.014	0.014	0.000	0.000	0.000	0.000
421	A	2738	ARG	1	0.784	0.870	20.785	0.147	0.147	0.000	0.000	0.000	0.000
422	A	2739	ILE	0	0.004	0.005	16.246	-0.029	-0.029	0.000	0.000	0.000	0.000
423	A	2740	ALA	0	-0.004	-0.013	19.957	0.034	0.034	0.000	0.000	0.000	0.000
424	A	2741	GLY	0	0.027	0.020	19.065	-0.050	-0.050	0.000	0.000	0.000	0.000
425	A	2742	ILE	0	-0.014	-0.001	19.806	0.037	0.037	0.000	0.000	0.000	0.000
426	A	2743	SER	0	-0.020	0.002	20.452	-0.046	-0.046	0.000	0.000	0.000	0.000
427	A	2744	SER	0	0.008	0.002	22.437	0.020	0.020	0.000	0.000	0.000	0.000
428	A	2745	PHE	0	-0.026	-0.035	21.886	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	2746	GLY	0	0.017	0.024	25.753	0.011	0.011	0.000	0.000	0.000	0.000
430	A	2747	ALA	0	0.026	-0.001	27.807	0.005	0.005	0.000	0.000	0.000	0.000
431	A	2748	GLY	0	0.020	0.000	30.151	0.008	0.008	0.000	0.000	0.000	0.000
432	A	2749	GLY	0	-0.021	-0.005	26.925	0.004	0.004	0.000	0.000	0.000	0.000
433	A	2750	SER	0	-0.006	-0.008	23.607	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	2751	ASN	0	-0.048	-0.011	20.783	0.017	0.017	0.000	0.000	0.000	0.000
435	A	2752	ALA	0	0.063	0.024	18.931	-0.027	-0.027	0.000	0.000	0.000	0.000
436	A	2753	HIS	0	-0.013	-0.023	16.211	0.027	0.027	0.000	0.000	0.000	0.000
437	A	2754	VAL	0	0.006	-0.001	16.277	-0.076	-0.076	0.000	0.000	0.000	0.000
438	A	2755	VAL	0	0.019	0.012	14.088	0.063	0.063	0.000	0.000	0.000	0.000
439	A	2756	ILE	0	-0.013	-0.020	15.962	-0.063	-0.063	0.000	0.000	0.000	0.000
440	A	2757	GLU	-1	-0.842	-0.910	15.992	-0.384	-0.384	0.000	0.000	0.000	0.000
441	A	2758	GLU	-1	-0.695	-0.834	18.707	-0.192	-0.192	0.000	0.000	0.000	0.000
442	A	2759	TYR	0	0.033	-0.004	19.518	-0.015	-0.015	0.000	0.000	0.000	0.000
443	A	2760	ILE	0	-0.022	-0.010	21.030	0.028	0.028	0.000	0.000	0.000	0.000
444	A	2761	PRO	0	-0.025	0.003	21.842	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	2771	VAL	0	0.031	0.022	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2772	SER	0	-0.041	-0.040	45.425	0.003	0.003	0.000	0.000	0.000	0.000
447	A	2773	PRO	0	0.045	0.018	49.146	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2774	GLN	0	0.007	0.015	50.056	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2775	ASN	0	-0.027	-0.010	43.374	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2776	PRO	0	0.037	0.037	46.307	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	2777	ALA	0	0.017	0.010	43.558	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	2778	ILE	0	-0.016	-0.011	43.792	0.003	0.003	0.000	0.000	0.000	0.000
453	A	2779	ILE	0	0.030	0.024	43.176	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	2780	VAL	0	-0.009	-0.003	42.227	0.004	0.004	0.000	0.000	0.000	0.000
455	A	2781	LEU	0	0.039	0.019	42.921	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	2782	SER	0	-0.010	-0.005	43.392	0.004	0.004	0.000	0.000	0.000	0.000
457	A	2783	ALA	0	0.042	0.028	44.133	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	2784	LYS	1	0.924	0.953	43.544	0.091	0.091	0.000	0.000	0.000	0.000
459	A	2785	ASN	0	-0.006	-0.006	47.554	0.004	0.004	0.000	0.000	0.000	0.000
460	A	2786	LYS	1	0.881	0.912	50.294	0.056	0.056	0.000	0.000	0.000	0.000
461	A	2787	GLU	-1	-0.834	-0.887	52.075	-0.068	-0.068	0.000	0.000	0.000	0.000
462	A	2788	ARG	1	0.833	0.896	46.357	0.076	0.076	0.000	0.000	0.000	0.000
463	A	2789	LEU	0	-0.007	-0.002	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	2790	ILE	0	0.017	0.004	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2791	GLU	-1	-0.808	-0.888	46.691	-0.084	-0.084	0.000	0.000	0.000	0.000
466	A	2792	GLN	0	-0.025	-0.036	42.903	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2793	VAL	0	-0.004	0.008	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	2794	GLN	0	-0.003	0.000	47.644	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	2795	ARG	1	0.877	0.929	40.399	0.101	0.101	0.000	0.000	0.000	0.000
470	A	2796	LEU	0	-0.007	0.004	41.782	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	2797	LEU	0	0.006	-0.002	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	2798	ALA	0	-0.002	0.005	45.061	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2799	SER	0	0.008	0.000	40.017	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	2800	ILE	0	-0.050	-0.020	41.630	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	2801	GLU	-1	-0.904	-0.939	43.418	-0.069	-0.069	0.000	0.000	0.000	0.000
476	A	2802	LYS	1	0.810	0.898	40.112	0.095	0.095	0.000	0.000	0.000	0.000
477	A	2803	GLN	0	-0.135	-0.083	36.056	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	2804	SER	0	-0.042	-0.006	39.417	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	2805	PHE	0	0.008	0.010	36.861	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2806	THR	0	0.017	0.001	40.967	0.006	0.006	0.000	0.000	0.000	0.000
481	A	2807	ASP	-1	-0.826	-0.933	42.346	-0.067	-0.067	0.000	0.000	0.000	0.000
482	A	2808	VAL	0	-0.054	-0.023	37.926	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2809	ASP	-1	-0.811	-0.913	37.245	-0.102	-0.102	0.000	0.000	0.000	0.000
484	A	2810	LEU	0	-0.006	0.007	39.096	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	2811	VAL	0	0.014	-0.008	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	2812	ASP	-1	-0.744	-0.856	34.734	-0.117	-0.117	0.000	0.000	0.000	0.000
487	A	2813	ILE	0	-0.011	0.013	36.520	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	2814	ALA	0	-0.020	-0.017	38.945	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	2815	TYR	0	-0.005	-0.005	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	2816	THR	0	0.014	-0.013	33.978	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	2817	LEU	0	-0.055	-0.023	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	2818	GLN	0	-0.029	0.005	38.183	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2819	VAL	0	-0.017	-0.016	32.966	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2820	GLY	0	-0.001	0.008	33.512	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	2821	ARG	1	0.789	0.874	34.396	0.127	0.127	0.000	0.000	0.000	0.000
496	A	2822	GLU	-1	-0.787	-0.865	37.121	-0.115	-0.115	0.000	0.000	0.000	0.000
497	A	2823	ALA	0	-0.004	0.006	38.828	0.003	0.003	0.000	0.000	0.000	0.000
498	A	2824	MET	0	-0.013	-0.002	40.546	0.002	0.002	0.000	0.000	0.000	0.000
499	A	2825	GLU	-1	-0.799	-0.897	44.714	-0.079	-0.079	0.000	0.000	0.000	0.000
500	A	2826	GLU	-1	-0.782	-0.857	48.427	-0.057	-0.057	0.000	0.000	0.000	0.000
501	A	2827	ARG	1	0.822	0.913	45.365	0.073	0.073	0.000	0.000	0.000	0.000
502	A	2828	LEU	0	0.010	0.010	48.216	0.004	0.004	0.000	0.000	0.000	0.000
503	A	2829	ALA	0	0.002	0.005	47.793	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	2830	LEU	0	0.004	0.003	48.192	0.003	0.003	0.000	0.000	0.000	0.000
505	A	2831	MET	0	-0.018	0.006	48.172	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	2832	VAL	0	0.002	0.004	47.004	0.002	0.002	0.000	0.000	0.000	0.000
507	A	2833	SER	0	-0.040	-0.032	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	2834	SER	0	-0.003	-0.007	47.802	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2835	LEU	0	0.037	0.016	43.943	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2836	SER	0	0.033	0.008	47.202	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2837	GLU	-1	-0.789	-0.889	50.668	-0.053	-0.053	0.000	0.000	0.000	0.000
512	A	2838	LEU	0	-0.014	-0.008	45.317	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2839	VAL	0	-0.003	-0.014	48.442	0.000	0.000	0.000	0.000	0.000	0.000
514	A	2840	GLU	-1	-0.907	-0.944	50.551	-0.048	-0.048	0.000	0.000	0.000	0.000
515	A	2841	LYS	1	0.875	0.948	52.441	0.054	0.054	0.000	0.000	0.000	0.000
516	A	2842	LEU	0	-0.014	-0.012	47.435	0.000	0.000	0.000	0.000	0.000	0.000
517	A	2843	GLN	0	-0.013	-0.015	52.079	0.002	0.002	0.000	0.000	0.000	0.000
518	A	2844	SER	0	0.000	-0.005	54.587	0.002	0.002	0.000	0.000	0.000	0.000
519	A	2845	PHE	0	-0.007	-0.020	52.161	0.001	0.001	0.000	0.000	0.000	0.000
520	A	2846	LEU	0	-0.080	-0.039	51.552	0.000	0.000	0.000	0.000	0.000	0.000
521	A	2847	ALA	0	-0.047	-0.010	55.730	0.001	0.001	0.000	0.000	0.000	0.000
522	A	2848	GLY	0	-0.044	-0.017	58.763	0.002	0.002	0.000	0.000	0.000	0.000
523	A	2849	ASP	-1	-0.932	-0.957	59.930	-0.043	-0.043	0.000	0.000	0.000	0.000
524	A	2850	ASP	-1	-0.890	-0.948	59.899	-0.047	-0.047	0.000	0.000	0.000	0.000
525	A	2851	SER	0	-0.110	-0.066	61.428	0.001	0.001	0.000	0.000	0.000	0.000
526	A	2852	ILE	0	-0.031	0.002	56.126	0.000	0.000	0.000	0.000	0.000	0.000
527	A	2853	ALA	0	0.022	0.010	58.046	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	2854	ASP	-1	-0.948	-0.977	53.696	-0.050	-0.050	0.000	0.000	0.000	0.000
529	A	2855	LEU	0	0.018	0.012	53.079	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	2856	TYR	0	0.001	-0.004	52.291	0.003	0.003	0.000	0.000	0.000	0.000
531	A	2857	ARG	1	0.838	0.882	52.463	0.058	0.058	0.000	0.000	0.000	0.000
532	A	2858	GLY	0	-0.013	-0.002	53.115	0.003	0.003	0.000	0.000	0.000	0.000
533	A	2859	GLN	0	-0.047	-0.033	52.232	0.000	0.000	0.000	0.000	0.000	0.000
534	A	2860	ALA	0	0.080	0.028	49.075	0.002	0.002	0.000	0.000	0.000	0.000
535	A	2861	LYS	1	0.939	0.962	51.104	0.056	0.056	0.000	0.000	0.000	0.000
536	A	2862	ARG	1	0.886	0.956	53.783	0.050	0.050	0.000	0.000	0.000	0.000
537	A	2863	SER	0	0.038	0.002	53.905	0.003	0.003	0.000	0.000	0.000	0.000
538	A	2864	ARG	1	0.825	0.907	46.773	0.067	0.067	0.000	0.000	0.000	0.000
539	A	2865	GLU	-1	-0.878	-0.938	52.248	-0.047	-0.047	0.000	0.000	0.000	0.000
540	A	2866	THR	0	-0.001	0.000	53.773	0.000	0.000	0.000	0.000	0.000	0.000
541	A	2867	ALA	0	-0.023	-0.014	49.463	0.000	0.000	0.000	0.000	0.000	0.000
542	A	2868	ASP	-1	-0.801	-0.885	48.500	-0.067	-0.067	0.000	0.000	0.000	0.000
543	A	2869	ILE	0	-0.020	-0.007	49.294	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	2870	PHE	0	0.017	-0.016	49.168	0.001	0.001	0.000	0.000	0.000	0.000
545	A	2871	ALA	0	-0.061	-0.004	45.138	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	2872	GLY	0	-0.023	-0.007	45.445	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	2873	ASP	-1	-0.879	-0.929	47.101	-0.048	-0.048	0.000	0.000	0.000	0.000
548	A	2874	GLU	-1	-0.901	-0.949	45.825	-0.054	-0.054	0.000	0.000	0.000	0.000
549	A	2875	GLU	-1	-0.884	-0.951	47.481	-0.046	-0.046	0.000	0.000	0.000	0.000
550	A	2876	LEU	0	-0.094	-0.054	50.374	0.000	0.000	0.000	0.000	0.000	0.000
551	A	2877	GLN	0	-0.030	-0.029	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	2878	GLU	-1	-0.787	-0.874	46.200	-0.050	-0.050	0.000	0.000	0.000	0.000
553	A	2879	ALA	0	-0.081	-0.041	47.378	0.001	0.001	0.000	0.000	0.000	0.000
554	A	2880	ILE	0	-0.001	-0.003	45.877	0.000	0.000	0.000	0.000	0.000	0.000
555	A	2881	GLU	-1	-0.788	-0.881	41.716	-0.069	-0.069	0.000	0.000	0.000	0.000
556	A	2882	LYS	1	0.833	0.903	45.634	0.049	0.049	0.000	0.000	0.000	0.000
557	A	2883	TRP	0	-0.061	-0.044	48.473	0.002	0.002	0.000	0.000	0.000	0.000
558	A	2884	MET	0	-0.003	0.013	42.855	0.000	0.000	0.000	0.000	0.000	0.000
559	A	2885	GLN	0	0.032	0.024	43.459	0.003	0.003	0.000	0.000	0.000	0.000
560	A	2886	ARG	1	0.868	0.932	46.387	0.045	0.045	0.000	0.000	0.000	0.000
561	A	2887	LYS	1	0.889	0.938	46.757	0.057	0.057	0.000	0.000	0.000	0.000
562	A	2888	LYS	1	0.857	0.951	49.673	0.047	0.047	0.000	0.000	0.000	0.000
563	A	2889	PHE	0	0.080	0.010	46.022	0.000	0.000	0.000	0.000	0.000	0.000
564	A	2890	ALA	0	0.041	0.041	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	2891	LYS	1	0.940	0.958	54.097	0.042	0.042	0.000	0.000	0.000	0.000
566	A	2892	LEU	0	0.021	0.019	46.133	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2893	LEU	0	0.041	0.005	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	2894	ASP	-1	-0.813	-0.882	50.485	-0.051	-0.051	0.000	0.000	0.000	0.000
569	A	2895	PHE	0	-0.020	-0.023	51.229	0.000	0.000	0.000	0.000	0.000	0.000
570	A	2896	TRP	0	0.042	0.029	43.741	0.000	0.000	0.000	0.000	0.000	0.000
571	A	2897	VAL	0	-0.016	-0.004	48.972	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	2898	LYS	1	0.768	0.865	50.783	0.051	0.051	0.000	0.000	0.000	0.000
573	A	2899	GLY	0	-0.029	-0.023	49.210	0.001	0.001	0.000	0.000	0.000	0.000
574	A	2900	LEU	0	-0.035	0.008	47.582	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	2901	ASN	0	0.024	0.009	42.925	0.000	0.000	0.000	0.000	0.000	0.000
576	A	2902	MET	0	-0.011	-0.004	42.840	0.003	0.003	0.000	0.000	0.000	0.000
577	A	2903	ASP	-1	-0.749	-0.862	36.790	-0.104	-0.104	0.000	0.000	0.000	0.000
578	A	2904	TRP	0	0.018	-0.012	38.541	0.005	0.005	0.000	0.000	0.000	0.000
579	A	2905	ASN	0	0.010	-0.012	33.777	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	2906	LYS	1	0.820	0.897	36.660	0.077	0.077	0.000	0.000	0.000	0.000
581	A	2907	LEU	0	-0.070	-0.028	39.455	0.005	0.005	0.000	0.000	0.000	0.000
582	A	2908	TYR	0	-0.107	-0.069	36.182	0.002	0.002	0.000	0.000	0.000	0.000
583	A	2909	ASP	-1	-0.926	-0.954	36.947	-0.069	-0.069	0.000	0.000	0.000	0.000
584	A	2910	ASP	-1	-0.896	-0.943	34.223	-0.077	-0.077	0.000	0.000	0.000	0.000
585	A	2911	LYS	1	0.890	0.935	32.932	0.080	0.080	0.000	0.000	0.000	0.000
586	A	2912	LYS	1	0.907	0.960	31.281	0.106	0.106	0.000	0.000	0.000	0.000
587	A	2913	PRO	0	-0.045	-0.005	32.114	-0.004	-0.004	0.000	0.000	0.000	0.000
588	A	2914	ARG	1	0.841	0.913	30.118	0.117	0.117	0.000	0.000	0.000	0.000
589	A	2915	ARG	1	0.844	0.899	26.209	0.196	0.196	0.000	0.000	0.000	0.000
590	A	2916	ILE	0	-0.036	-0.030	30.435	-0.010	-0.010	0.000	0.000	0.000	0.000
591	A	2917	SER	0	-0.026	-0.027	31.528	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	2918	LEU	0	-0.008	-0.003	33.355	0.010	0.010	0.000	0.000	0.000	0.000
593	A	2919	PRO	0	-0.016	-0.019	36.217	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	2920	ALA	0	0.035	0.043	35.859	0.002	0.002	0.000	0.000	0.000	0.000
595	A	2921	TYR	0	0.026	0.006	37.830	0.010	0.010	0.000	0.000	0.000	0.000
596	A	2922	PRO	0	-0.074	-0.025	40.530	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	2923	PHE	0	0.018	-0.007	38.190	0.005	0.005	0.000	0.000	0.000	0.000
598	A	2924	ALA	0	-0.011	-0.007	43.745	0.002	0.002	0.000	0.000	0.000	0.000
599	A	2925	ARG	1	0.863	0.920	45.752	0.081	0.081	0.000	0.000	0.000	0.000
600	A	2926	GLU	-1	-0.877	-0.905	47.718	-0.070	-0.070	0.000	0.000	0.000	0.000
601	A	2927	HIS	0	-0.058	-0.041	48.228	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	2928	TYR	0	-0.041	-0.047	47.458	0.004	0.004	0.000	0.000	0.000	0.000
603	A	2929	TRP	0	0.050	0.001	45.805	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	2930	LEU	0	0.014	0.008	48.340	0.003	0.003	0.000	0.000	0.000	0.000
605	A	2931	PRO	0	0.003	0.013	51.682	0.001	0.001	0.000	0.000	0.000	0.000
606	A	2932	LYS	1	0.955	0.963	54.575	0.057	0.057	0.000	0.000	0.000	0.000
607	A	2933	PRO	0	0.020	0.024	55.744	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)