FMO DATABASE

FMODB ID: ZV33N

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	OptAll
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	-13650503.716987
FMO2-HF: Nuclear repulsion	13414113.219516
FMO2-HF: Total energy	-236390.497472
FMO2-MP2: Total energy	-237081.547601

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.
-3.625	-0.565	0.076	-1.679	-1.457	0.002

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 : 0.013 / q_NPA : 0.005

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	0.830	0.889	3.294	-0.936	2.124	0.076	-1.679	-1.457	0.002
4	A	2321	GLU	-1	-0.761	-0.831	5.649	-0.416	-0.416	0.000	0.000	0.000	0.000
5	A	2322	PRO	0	0.057	0.030	9.331	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	2323	ILE	0	-0.014	0.004	12.053	0.074	0.074	0.000	0.000	0.000	0.000
7	A	2324	ALA	0	-0.002	0.004	14.382	0.045	0.045	0.000	0.000	0.000	0.000
8	A	2325	ILE	0	0.018	0.001	17.736	0.010	0.010	0.000	0.000	0.000	0.000
9	A	2326	ILE	0	-0.014	-0.020	20.802	0.023	0.023	0.000	0.000	0.000	0.000
10	A	2327	GLY	0	0.004	0.011	23.353	0.026	0.026	0.000	0.000	0.000	0.000
11	A	2328	MET	0	-0.056	-0.022	25.406	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	2329	SER	0	-0.036	-0.017	27.939	0.014	0.014	0.000	0.000	0.000	0.000
13	A	2330	GLY	0	0.023	-0.004	30.463	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	2331	ARG	1	0.717	0.864	33.117	0.135	0.135	0.000	0.000	0.000	0.000
15	A	2332	TYR	0	0.038	0.008	30.515	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	2333	PRO	0	-0.004	0.000	37.227	0.005	0.005	0.000	0.000	0.000	0.000
17	A	2334	LYS	1	0.860	0.926	40.480	0.090	0.090	0.000	0.000	0.000	0.000
18	A	2335	ALA	0	-0.034	-0.017	38.381	0.002	0.002	0.000	0.000	0.000	0.000
19	A	2336	ARG	1	0.794	0.883	38.670	0.094	0.094	0.000	0.000	0.000	0.000
20	A	2337	SER	0	-0.003	-0.042	37.240	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	2338	LEU	0	0.073	0.018	31.176	0.003	0.003	0.000	0.000	0.000	0.000
22	A	2339	ASN	0	-0.011	0.000	34.957	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	2340	GLU	-1	-0.812	-0.870	37.618	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	2341	TYR	0	-0.003	-0.021	31.316	0.007	0.007	0.000	0.000	0.000	0.000
25	A	2342	TRP	0	0.037	0.014	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	2343	GLU	-1	-0.782	-0.866	36.183	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	2344	ASN	0	-0.020	-0.004	39.213	0.009	0.009	0.000	0.000	0.000	0.000
28	A	2345	LEU	0	-0.011	0.001	32.938	0.002	0.002	0.000	0.000	0.000	0.000
29	A	2346	LYS	1	0.838	0.907	36.851	0.114	0.114	0.000	0.000	0.000	0.000
30	A	2347	SER	0	-0.058	-0.057	38.030	0.005	0.005	0.000	0.000	0.000	0.000
31	A	2348	GLY	0	0.008	0.004	39.054	0.005	0.005	0.000	0.000	0.000	0.000
32	A	2349	LYS	1	0.899	0.963	40.093	0.091	0.091	0.000	0.000	0.000	0.000
33	A	2350	ASP	-1	-0.795	-0.897	40.486	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	2351	CYS	0	-0.079	-0.043	40.640	0.003	0.003	0.000	0.000	0.000	0.000
35	A	2352	ILE	0	0.005	0.021	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	2353	THR	0	-0.051	-0.021	43.798	0.003	0.003	0.000	0.000	0.000	0.000
37	A	2354	GLU	-1	-0.755	-0.862	46.752	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	2355	ILE	0	-0.012	0.001	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2356	PRO	0	-0.003	0.004	47.700	0.003	0.003	0.000	0.000	0.000	0.000
40	A	2357	GLU	-1	-0.819	-0.905	50.569	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	2358	GLU	-1	-0.925	-0.952	48.629	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	2359	ARG	1	0.757	0.862	43.565	0.092	0.092	0.000	0.000	0.000	0.000
43	A	2360	TRP	0	-0.028	-0.031	45.245	0.000	0.000	0.000	0.000	0.000	0.000
44	A	2361	SER	0	-0.004	-0.004	52.211	0.000	0.000	0.000	0.000	0.000	0.000
45	A	2362	LEU	0	0.024	-0.006	51.746	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	2363	ASP	-1	-0.897	-0.937	54.719	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	2364	GLY	0	-0.055	-0.021	56.955	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	2365	PHE	0	-0.009	-0.016	47.968	0.000	0.000	0.000	0.000	0.000	0.000
49	A	2366	PHE	0	0.005	-0.011	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	2367	GLU	-1	-0.826	-0.920	52.829	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	2368	PRO	0	-0.024	-0.006	52.757	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	2369	ASP	-1	-0.839	-0.904	52.790	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	2370	PRO	0	0.025	-0.018	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	2371	ASP	-1	-0.845	-0.918	49.766	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	2372	LYS	1	0.794	0.878	51.845	0.041	0.041	0.000	0.000	0.000	0.000
56	A	2373	ALA	0	-0.003	-0.006	50.805	0.000	0.000	0.000	0.000	0.000	0.000
57	A	2374	VAL	0	-0.033	-0.003	48.065	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2375	ALA	0	-0.044	-0.024	50.708	0.000	0.000	0.000	0.000	0.000	0.000
59	A	2376	GLU	-1	-0.856	-0.899	54.120	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	2377	GLY	0	-0.040	-0.002	51.573	0.000	0.000	0.000	0.000	0.000	0.000
61	A	2378	LYS	1	0.793	0.893	51.875	0.044	0.044	0.000	0.000	0.000	0.000
62	A	2379	SER	0	-0.012	-0.032	46.906	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	2380	TYR	0	-0.016	-0.002	44.218	0.002	0.002	0.000	0.000	0.000	0.000
64	A	2381	GLY	0	-0.008	-0.005	46.204	0.000	0.000	0.000	0.000	0.000	0.000
65	A	2382	LYS	1	0.792	0.884	47.280	0.056	0.056	0.000	0.000	0.000	0.000
66	A	2383	TRP	0	0.027	-0.005	45.642	0.000	0.000	0.000	0.000	0.000	0.000
67	A	2384	GLY	0	0.070	0.032	42.423	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	2385	GLY	0	-0.003	0.020	40.537	0.004	0.004	0.000	0.000	0.000	0.000
69	A	2386	PHE	0	-0.023	-0.017	40.454	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	2387	VAL	0	-0.031	-0.021	38.569	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	2388	ASP	-1	-0.864	-0.944	41.940	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	2389	GLY	0	0.018	0.009	43.843	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	2390	PHE	0	-0.056	-0.029	42.143	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2391	ALA	0	0.013	0.011	42.524	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	2392	ASP	-1	-0.802	-0.882	43.718	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	2393	PHE	0	-0.030	-0.024	39.893	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	2394	ASP	-1	-0.756	-0.876	43.051	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	2395	PRO	0	0.016	0.008	43.703	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	2396	LEU	0	0.003	-0.002	45.064	0.000	0.000	0.000	0.000	0.000	0.000
80	A	2397	PHE	0	-0.064	-0.023	38.607	0.001	0.001	0.000	0.000	0.000	0.000
81	A	2398	PHE	0	-0.010	-0.021	37.181	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	2399	ASN	0	-0.090	-0.033	41.523	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2400	MET	0	-0.039	0.002	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2401	SER	0	0.019	0.002	45.222	0.003	0.003	0.000	0.000	0.000	0.000
85	A	2402	PRO	0	0.047	0.008	47.773	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	2403	TRP	0	0.008	0.012	49.135	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	2404	GLU	-1	-0.752	-0.866	43.672	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	2405	ALA	0	0.004	-0.008	44.678	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	2406	MET	0	-0.032	0.004	45.464	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	2407	HIS	0	-0.016	-0.008	45.767	0.002	0.002	0.000	0.000	0.000	0.000
91	A	2408	PHE	0	0.000	0.002	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2409	ASP	-1	-0.736	-0.846	39.574	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	2410	PRO	0	0.020	-0.005	40.205	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	2411	GLN	0	-0.053	-0.037	36.103	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	2412	GLU	-1	-0.800	-0.921	35.480	-0.132	-0.132	0.000	0.000	0.000	0.000
96	A	2413	ARG	1	0.812	0.928	36.385	0.090	0.090	0.000	0.000	0.000	0.000
97	A	2414	LEU	0	0.036	0.018	36.930	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	2415	PHE	0	0.003	-0.002	27.965	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	2416	MET	0	-0.023	-0.007	33.015	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	2417	GLU	-1	-0.797	-0.876	34.802	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	2418	SER	0	-0.007	0.006	31.509	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	2419	CYS	0	0.006	-0.003	30.151	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	2420	TRP	0	-0.024	-0.010	30.986	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	2421	GLU	-1	-0.886	-0.966	33.031	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	2422	VAL	0	-0.052	-0.003	26.915	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	2423	LEU	0	0.025	0.013	27.734	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	2424	GLU	-1	-0.765	-0.888	29.997	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	2425	ASP	-1	-0.743	-0.820	29.260	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	2426	ALA	0	-0.015	0.000	26.726	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2427	GLY	0	-0.031	0.000	28.530	0.000	0.000	0.000	0.000	0.000	0.000
111	A	2428	TYR	0	-0.086	-0.085	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	2429	THR	0	0.020	0.007	30.576	0.006	0.006	0.000	0.000	0.000	0.000
113	A	2430	ARG	1	0.844	0.894	31.267	0.118	0.118	0.000	0.000	0.000	0.000
114	A	2431	GLN	0	-0.089	-0.043	31.644	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	2432	GLN	0	0.030	0.018	28.283	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	2433	LEU	0	0.011	-0.001	25.905	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	2434	ALA	0	-0.021	-0.023	27.056	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	2435	GLU	-1	-0.902	-0.944	28.531	-0.127	-0.127	0.000	0.000	0.000	0.000
119	A	2436	LYS	1	0.810	0.908	23.162	0.226	0.226	0.000	0.000	0.000	0.000
120	A	2437	TYR	0	-0.018	-0.039	21.566	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	2438	ASN	0	0.003	0.012	23.816	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	2439	ARG	1	0.904	0.960	25.956	0.150	0.150	0.000	0.000	0.000	0.000
123	A	2440	ARG	1	0.766	0.890	17.733	0.307	0.307	0.000	0.000	0.000	0.000
124	A	2441	VAL	0	0.006	-0.008	21.373	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	2442	GLY	0	0.022	0.007	21.820	0.017	0.017	0.000	0.000	0.000	0.000
126	A	2443	VAL	0	-0.037	-0.022	22.779	0.001	0.001	0.000	0.000	0.000	0.000
127	A	2444	PHE	0	0.023	0.006	19.706	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2445	GLY	0	0.034	0.006	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	2446	GLY	0	-0.015	-0.010	26.894	0.008	0.008	0.000	0.000	0.000	0.000
130	A	2447	ILE	0	-0.038	-0.023	27.652	0.010	0.010	0.000	0.000	0.000	0.000
131	A	2448	THR	0	-0.013	-0.026	30.555	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	2449	LYS	1	0.809	0.916	33.047	0.126	0.126	0.000	0.000	0.000	0.000
133	A	2450	THR	0	0.039	0.019	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	2451	GLY	0	0.042	0.007	39.536	0.001	0.001	0.000	0.000	0.000	0.000
135	A	2452	PHE	0	-0.011	0.009	42.815	0.005	0.005	0.000	0.000	0.000	0.000
136	A	2453	SER	0	0.047	0.011	43.652	0.003	0.003	0.000	0.000	0.000	0.000
137	A	2454	LEU	0	-0.056	-0.019	45.144	0.004	0.004	0.000	0.000	0.000	0.000
138	A	2455	TYR	0	-0.031	-0.036	47.468	0.005	0.005	0.000	0.000	0.000	0.000
139	A	2456	GLY	0	0.024	0.017	49.420	0.002	0.002	0.000	0.000	0.000	0.000
140	A	2457	PRO	0	-0.005	-0.011	50.000	0.003	0.003	0.000	0.000	0.000	0.000
141	A	2458	ASP	-1	-0.816	-0.907	53.167	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	2459	LEU	0	0.032	0.029	52.151	0.002	0.002	0.000	0.000	0.000	0.000
143	A	2460	TRP	0	-0.038	-0.034	48.913	0.002	0.002	0.000	0.000	0.000	0.000
144	A	2461	LYS	1	0.768	0.880	56.199	0.051	0.051	0.000	0.000	0.000	0.000
145	A	2462	GLN	0	-0.039	-0.015	59.068	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2463	GLY	0	-0.022	-0.007	59.603	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2464	GLU	-1	-0.934	-0.967	55.780	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	2465	LEU	0	-0.051	-0.023	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	2466	ILE	0	-0.015	-0.009	50.821	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2467	TYR	0	-0.002	0.002	48.344	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2468	PRO	0	0.000	0.028	46.332	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	2469	HIS	0	-0.062	-0.059	40.909	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2470	THR	0	-0.030	-0.029	37.201	0.000	0.000	0.000	0.000	0.000	0.000
154	A	2471	SER	0	-0.048	-0.022	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	2472	PHE	0	0.048	0.016	31.785	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	2473	SER	0	0.001	-0.007	31.407	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	2474	SER	0	-0.032	-0.020	32.363	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	2475	LEU	0	0.001	0.018	30.552	0.000	0.000	0.000	0.000	0.000	0.000
159	A	2476	THR	0	-0.029	-0.012	27.237	0.000	0.000	0.000	0.000	0.000	0.000
160	A	2477	ASN	0	0.038	0.025	30.242	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	2478	ARG	1	0.851	0.903	32.206	0.112	0.112	0.000	0.000	0.000	0.000
162	A	2479	VAL	0	0.019	0.018	29.827	0.005	0.005	0.000	0.000	0.000	0.000
163	A	2480	SER	0	0.029	-0.016	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	2481	TYR	0	-0.037	-0.006	30.672	0.004	0.004	0.000	0.000	0.000	0.000
165	A	2482	PHE	0	-0.004	0.010	34.189	0.003	0.003	0.000	0.000	0.000	0.000
166	A	2483	LEU	0	-0.021	-0.023	30.109	0.005	0.005	0.000	0.000	0.000	0.000
167	A	2484	ASN	0	-0.027	0.002	31.730	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	2485	LEU	0	-0.015	-0.010	26.925	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	2486	GLN	0	-0.026	-0.030	26.106	0.023	0.023	0.000	0.000	0.000	0.000
170	A	2487	GLY	0	0.030	0.037	22.669	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2488	PRO	0	-0.039	-0.028	19.817	0.018	0.018	0.000	0.000	0.000	0.000
172	A	2489	SER	0	0.043	0.031	23.148	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	2490	MET	0	-0.034	-0.004	20.767	0.022	0.022	0.000	0.000	0.000	0.000
174	A	2491	PRO	0	0.020	0.015	25.712	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	2492	ILE	0	-0.034	-0.028	22.526	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	2493	ASP	-1	-0.771	-0.878	26.204	-0.154	-0.154	0.000	0.000	0.000	0.000
177	A	2494	THR	0	-0.020	-0.027	23.450	0.003	0.003	0.000	0.000	0.000	0.000
178	A	2495	MET	0	0.068	0.048	26.741	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	2496	CSD	-1	-0.827	-0.873	28.841	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	2497	SER	0	-0.020	-0.014	23.531	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	2498	ALA	0	-0.023	0.029	24.119	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	2499	SER	0	0.001	-0.026	24.628	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	2500	LEU	0	-0.027	-0.006	20.267	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	2501	THR	0	-0.002	-0.016	20.191	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	2502	ALA	0	-0.002	0.004	20.034	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	2503	ILE	0	0.010	0.008	18.427	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	2504	HIS	0	0.041	0.025	13.379	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	2505	GLU	-1	-0.880	-0.954	15.532	-0.547	-0.547	0.000	0.000	0.000	0.000
189	A	2506	ALA	0	-0.002	0.011	16.723	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	2507	CYS	0	-0.051	-0.021	13.191	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	2508	GLU	-1	-0.763	-0.860	10.159	-1.556	-1.556	0.000	0.000	0.000	0.000
192	A	2509	HIS	1	0.823	0.910	12.697	0.453	0.453	0.000	0.000	0.000	0.000
193	A	2510	LEU	0	-0.016	0.022	13.868	0.053	0.053	0.000	0.000	0.000	0.000
194	A	2511	TYR	0	-0.091	-0.078	8.670	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	2512	ASN	0	-0.065	-0.042	9.518	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	2513	GLY	0	0.026	0.030	11.601	0.082	0.082	0.000	0.000	0.000	0.000
197	A	2514	ASP	-1	-0.855	-0.915	13.977	-0.313	-0.313	0.000	0.000	0.000	0.000
198	A	2515	CYS	0	-0.137	-0.074	16.780	0.050	0.050	0.000	0.000	0.000	0.000
199	A	2516	GLU	-1	-0.843	-0.911	16.601	-0.344	-0.344	0.000	0.000	0.000	0.000
200	A	2517	LEU	0	-0.027	-0.016	18.278	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	2518	ALA	0	0.007	-0.003	19.323	0.011	0.011	0.000	0.000	0.000	0.000
202	A	2519	ILE	0	0.020	0.022	21.086	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	2520	ALA	0	0.008	0.002	21.325	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	2521	GLY	0	0.026	0.001	23.419	0.006	0.006	0.000	0.000	0.000	0.000
205	A	2522	GLY	0	-0.001	-0.008	25.989	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	2523	VAL	0	-0.043	-0.015	29.084	0.005	0.005	0.000	0.000	0.000	0.000
207	A	2524	ASN	0	-0.050	-0.029	32.839	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	2525	LEU	0	0.029	0.007	35.366	0.003	0.003	0.000	0.000	0.000	0.000
209	A	2526	TYR	0	-0.043	-0.048	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2527	LEU	0	0.014	0.012	41.264	0.005	0.005	0.000	0.000	0.000	0.000
211	A	2528	HIS	0	0.076	0.060	44.593	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2529	PRO	0	0.061	0.054	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2530	SER	0	0.007	-0.021	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2531	SER	0	-0.049	-0.036	41.488	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	2532	TYR	0	0.016	-0.021	42.288	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	2533	VAL	0	0.019	0.033	44.562	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2534	PHE	0	-0.011	-0.004	38.641	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2535	LEU	0	0.014	0.000	37.986	0.001	0.001	0.000	0.000	0.000	0.000
219	A	2536	SER	0	-0.019	-0.009	41.824	0.001	0.001	0.000	0.000	0.000	0.000
220	A	2537	ALA	0	0.019	0.003	44.977	0.002	0.002	0.000	0.000	0.000	0.000
221	A	2538	LEU	0	-0.068	-0.035	38.549	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2539	HIS	1	0.785	0.878	41.099	0.056	0.056	0.000	0.000	0.000	0.000
223	A	2540	MET	0	-0.010	0.009	35.935	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	2541	LEU	0	-0.020	0.009	39.598	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	2542	SER	0	-0.013	0.002	41.309	0.005	0.005	0.000	0.000	0.000	0.000
226	A	2543	VAL	0	0.011	-0.015	42.964	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2544	ASP	-1	-0.838	-0.896	44.800	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	2545	GLY	0	0.013	0.013	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	2546	GLN	0	-0.020	-0.028	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	2547	CYS	0	-0.009	0.031	36.108	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	2548	LYS	1	0.868	0.938	37.530	0.064	0.064	0.000	0.000	0.000	0.000
232	A	2549	SER	0	-0.002	-0.018	32.976	0.003	0.003	0.000	0.000	0.000	0.000
233	A	2550	PHE	0	-0.060	-0.043	28.412	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2551	GLY	0	0.022	0.018	34.579	0.005	0.005	0.000	0.000	0.000	0.000
235	A	2552	GLN	0	-0.109	-0.071	38.410	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2553	GLY	0	0.036	0.020	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	2554	GLY	0	-0.029	-0.007	38.895	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	2555	ASN	0	-0.027	-0.022	39.713	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	2556	GLY	0	0.022	0.012	39.009	0.003	0.003	0.000	0.000	0.000	0.000
240	A	2557	PHE	0	-0.036	-0.029	36.172	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	2558	VAL	0	0.031	0.012	38.409	0.005	0.005	0.000	0.000	0.000	0.000
242	A	2559	PRO	0	0.035	0.012	38.242	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	2560	GLY	0	0.048	0.028	37.609	0.005	0.005	0.000	0.000	0.000	0.000
244	A	2561	GLU	-1	-0.772	-0.840	36.982	-0.109	-0.109	0.000	0.000	0.000	0.000
245	A	2562	GLY	0	0.012	-0.016	35.020	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	2563	VAL	0	-0.028	-0.009	32.993	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	2564	GLY	0	0.042	0.025	30.432	0.005	0.005	0.000	0.000	0.000	0.000
248	A	2565	THR	0	-0.034	-0.021	26.883	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	2566	VAL	0	0.010	-0.004	22.294	0.008	0.008	0.000	0.000	0.000	0.000
250	A	2567	LEU	0	-0.017	0.007	23.203	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	2568	LEU	0	-0.032	-0.014	18.027	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	2569	LYS	1	0.851	0.903	17.486	0.336	0.336	0.000	0.000	0.000	0.000
253	A	2570	PRO	0	0.024	0.013	12.429	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	2571	LEU	0	0.035	0.023	13.789	0.081	0.081	0.000	0.000	0.000	0.000
255	A	2572	SER	0	-0.062	-0.071	12.805	0.093	0.093	0.000	0.000	0.000	0.000
256	A	2573	LYS	1	0.874	0.912	11.930	0.679	0.679	0.000	0.000	0.000	0.000
257	A	2574	ALA	0	0.004	0.008	17.468	0.040	0.040	0.000	0.000	0.000	0.000
258	A	2575	ILE	0	-0.013	-0.009	17.331	0.035	0.035	0.000	0.000	0.000	0.000
259	A	2576	ALA	0	-0.034	-0.010	19.081	0.029	0.029	0.000	0.000	0.000	0.000
260	A	2577	ASP	-1	-0.709	-0.791	20.905	-0.244	-0.244	0.000	0.000	0.000	0.000
261	A	2578	GLY	0	0.005	0.021	23.329	0.019	0.019	0.000	0.000	0.000	0.000
262	A	2579	ASP	-1	-0.731	-0.835	22.903	-0.263	-0.263	0.000	0.000	0.000	0.000
263	A	2580	HIS	1	0.799	0.902	24.732	0.205	0.205	0.000	0.000	0.000	0.000
264	A	2581	ILE	0	-0.063	-0.031	19.496	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	2582	TYR	0	-0.048	-0.046	23.140	0.019	0.019	0.000	0.000	0.000	0.000
266	A	2583	GLY	0	0.005	-0.009	21.246	0.019	0.019	0.000	0.000	0.000	0.000
267	A	2584	LEU	0	-0.056	-0.022	15.877	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	2585	ILE	0	0.036	0.015	14.068	0.014	0.014	0.000	0.000	0.000	0.000
269	A	2586	ARG	1	0.764	0.863	10.856	0.589	0.589	0.000	0.000	0.000	0.000
270	A	2587	GLY	0	0.027	0.017	10.811	-0.276	-0.276	0.000	0.000	0.000	0.000
271	A	2588	THR	0	-0.021	-0.013	11.713	0.133	0.133	0.000	0.000	0.000	0.000
272	A	2589	SER	0	-0.041	-0.034	12.120	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	2590	VAL	0	0.062	0.018	14.151	0.063	0.063	0.000	0.000	0.000	0.000
274	A	2591	ASN	0	-0.054	-0.029	16.110	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	2592	HIS	0	0.022	0.016	18.665	0.009	0.009	0.000	0.000	0.000	0.000
276	A	2593	GLY	0	-0.004	0.004	21.878	0.005	0.005	0.000	0.000	0.000	0.000
277	A	2594	GLY	0	0.031	0.023	24.252	0.015	0.015	0.000	0.000	0.000	0.000
278	A	2595	LYS	1	0.855	0.921	25.522	0.050	0.050	0.000	0.000	0.000	0.000
279	A	2596	THR	0	0.033	0.011	27.633	0.011	0.011	0.000	0.000	0.000	0.000
280	A	2597	ASN	0	-0.016	-0.021	29.956	0.008	0.008	0.000	0.000	0.000	0.000
281	A	2598	GLY	0	0.018	0.003	32.985	0.006	0.006	0.000	0.000	0.000	0.000
282	A	2599	TYR	0	-0.008	0.001	30.865	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	2600	THR	0	0.066	0.043	31.498	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	2601	VAL	0	-0.076	-0.016	31.223	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2602	PRO	0	0.048	0.031	27.642	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	2603	ASN	0	0.005	-0.018	24.370	0.013	0.013	0.000	0.000	0.000	0.000
287	A	2604	PRO	0	0.046	0.034	24.019	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	2605	THR	0	0.010	0.003	21.149	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	2606	ALA	0	0.047	0.021	19.779	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	2607	GLN	0	0.033	0.017	19.089	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	2608	GLY	0	0.037	0.012	19.081	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	2609	GLU	-1	-0.981	-0.999	15.783	-0.130	-0.130	0.000	0.000	0.000	0.000
293	A	2610	LEU	0	-0.056	0.002	14.424	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	2611	ILE	0	0.003	0.013	14.599	-0.085	-0.085	0.000	0.000	0.000	0.000
295	A	2612	ARG	1	0.739	0.831	11.808	0.208	0.208	0.000	0.000	0.000	0.000
296	A	2613	GLN	0	0.023	0.009	9.966	-0.161	-0.161	0.000	0.000	0.000	0.000
297	A	2614	ALA	0	-0.009	0.000	9.815	-0.240	-0.240	0.000	0.000	0.000	0.000
298	A	2615	LEU	0	0.006	-0.001	11.247	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	2616	ASP	-1	-0.842	-0.902	7.594	-0.417	-0.417	0.000	0.000	0.000	0.000
300	A	2617	LYS	1	0.757	0.867	6.226	0.924	0.924	0.000	0.000	0.000	0.000
301	A	2618	ALA	0	0.005	0.022	7.303	-0.367	-0.367	0.000	0.000	0.000	0.000
302	A	2619	GLY	0	0.010	0.016	8.445	0.089	0.089	0.000	0.000	0.000	0.000
303	A	2620	VAL	0	-0.096	-0.052	8.924	0.172	0.172	0.000	0.000	0.000	0.000
304	A	2621	HIS	0	0.076	0.040	12.753	0.002	0.002	0.000	0.000	0.000	0.000
305	A	2622	ALA	0	0.041	0.007	14.790	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	2623	LYS	1	0.786	0.902	17.762	0.084	0.084	0.000	0.000	0.000	0.000
307	A	2624	THR	0	-0.070	-0.053	16.808	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	2625	VAL	0	-0.020	0.006	17.883	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	2626	SER	0	-0.026	-0.023	20.204	0.032	0.032	0.000	0.000	0.000	0.000
310	A	2627	TYR	0	-0.023	-0.051	23.170	0.024	0.024	0.000	0.000	0.000	0.000
311	A	2628	ILE	0	-0.007	-0.006	20.783	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	2629	GLU	-1	-0.726	-0.824	24.071	-0.161	-0.161	0.000	0.000	0.000	0.000
313	A	2630	ALA	0	0.023	0.003	24.814	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	2631	HIS	0	0.013	0.008	25.941	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	2632	GLY	0	0.029	0.011	27.553	0.008	0.008	0.000	0.000	0.000	0.000
316	A	2633	THR	0	-0.012	0.007	30.605	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2634	GLY	0	0.012	0.014	33.204	0.004	0.004	0.000	0.000	0.000	0.000
318	A	2635	THR	0	-0.078	-0.052	33.920	0.005	0.005	0.000	0.000	0.000	0.000
319	A	2636	GLU	-1	-0.906	-0.957	35.101	-0.060	-0.060	0.000	0.000	0.000	0.000
320	A	2637	LEU	0	-0.005	-0.006	33.457	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2638	GLY	0	0.018	0.003	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	2639	ASP	-1	-0.757	-0.861	30.106	-0.119	-0.119	0.000	0.000	0.000	0.000
323	A	2640	PRO	0	0.050	0.001	30.210	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	2641	ILE	0	-0.032	0.010	27.212	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2642	GLU	-1	-0.691	-0.837	24.729	-0.194	-0.194	0.000	0.000	0.000	0.000
326	A	2643	ILE	0	-0.028	-0.003	24.981	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	2644	SER	0	-0.040	-0.035	25.761	0.005	0.005	0.000	0.000	0.000	0.000
328	A	2645	GLY	0	0.024	0.011	22.716	0.007	0.007	0.000	0.000	0.000	0.000
329	A	2646	LEU	0	-0.006	-0.003	21.032	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	2647	ILE	0	-0.022	-0.015	21.196	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2648	GLN	0	-0.035	0.004	19.193	0.028	0.028	0.000	0.000	0.000	0.000
332	A	2649	ALA	0	0.002	0.010	16.942	0.017	0.017	0.000	0.000	0.000	0.000
333	A	2650	PHE	0	0.062	0.014	17.248	0.002	0.002	0.000	0.000	0.000	0.000
334	A	2651	ARG	1	0.883	0.945	19.480	0.060	0.060	0.000	0.000	0.000	0.000
335	A	2652	LYS	1	0.841	0.918	15.402	0.075	0.075	0.000	0.000	0.000	0.000
336	A	2653	ASP	-1	-0.766	-0.839	15.005	-0.130	-0.130	0.000	0.000	0.000	0.000
337	A	2654	THR	0	-0.057	-0.044	17.730	0.017	0.017	0.000	0.000	0.000	0.000
338	A	2655	GLN	0	-0.007	-0.020	21.525	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	2656	ASP	-1	-0.819	-0.864	24.763	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	2657	THR	0	-0.051	-0.046	26.293	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	2658	GLY	0	-0.019	-0.014	28.851	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2659	TYR	0	-0.035	-0.026	21.664	0.014	0.014	0.000	0.000	0.000	0.000
343	A	2660	CYS	0	-0.046	0.003	24.321	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	2661	ALA	0	0.015	0.021	26.416	0.008	0.008	0.000	0.000	0.000	0.000
345	A	2662	ILE	0	-0.034	-0.019	26.041	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	2663	GLY	0	0.036	0.010	28.503	0.015	0.015	0.000	0.000	0.000	0.000
347	A	2664	SER	0	-0.028	-0.027	28.968	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	2665	VAL	0	0.011	0.018	30.890	0.012	0.012	0.000	0.000	0.000	0.000
349	A	2666	LYS	1	0.865	0.938	28.742	0.179	0.179	0.000	0.000	0.000	0.000
350	A	2667	SER	0	-0.028	-0.008	34.390	0.008	0.008	0.000	0.000	0.000	0.000
351	A	2668	ASN	0	-0.020	-0.013	35.922	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2669	ILE	0	-0.028	-0.028	33.887	0.005	0.005	0.000	0.000	0.000	0.000
353	A	2670	GLY	0	0.092	0.046	37.537	0.002	0.002	0.000	0.000	0.000	0.000
354	A	2671	HIS	0	-0.039	-0.070	30.795	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	2672	LEU	0	-0.023	0.003	32.624	0.003	0.003	0.000	0.000	0.000	0.000
356	A	2673	GLU	-1	-0.770	-0.865	31.832	-0.128	-0.128	0.000	0.000	0.000	0.000
357	A	2674	ALA	0	0.049	0.044	29.573	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	2675	ALA	0	0.014	0.021	28.676	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	2676	ALA	0	-0.019	-0.011	28.998	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	2677	GLY	0	0.035	0.020	25.278	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	2678	ILE	0	-0.006	-0.008	25.273	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	2679	ALA	0	0.059	0.043	26.859	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2680	GLY	0	0.029	0.024	27.057	0.007	0.007	0.000	0.000	0.000	0.000
364	A	2681	VAL	0	-0.012	-0.013	22.593	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	2682	ALA	0	0.037	0.005	25.185	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2683	LYS	1	0.853	0.927	28.167	0.173	0.173	0.000	0.000	0.000	0.000
367	A	2684	ILE	0	-0.014	-0.010	22.840	0.009	0.009	0.000	0.000	0.000	0.000
368	A	2685	LEU	0	0.046	0.011	22.452	0.004	0.004	0.000	0.000	0.000	0.000
369	A	2686	LEU	0	-0.046	-0.012	26.386	0.011	0.011	0.000	0.000	0.000	0.000
370	A	2687	GLN	0	0.038	0.022	27.950	0.023	0.023	0.000	0.000	0.000	0.000
371	A	2688	MET	0	-0.067	-0.015	21.453	0.005	0.005	0.000	0.000	0.000	0.000
372	A	2689	LYS	1	0.902	0.969	27.297	0.169	0.169	0.000	0.000	0.000	0.000
373	A	2690	HIS	0	-0.062	-0.047	29.648	0.014	0.014	0.000	0.000	0.000	0.000
374	A	2691	GLN	0	0.015	0.020	28.965	0.015	0.015	0.000	0.000	0.000	0.000
375	A	2692	GLN	0	0.003	0.001	30.747	0.009	0.009	0.000	0.000	0.000	0.000
376	A	2693	LEU	0	-0.023	-0.007	27.997	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	2694	VAL	0	-0.002	-0.004	32.058	0.010	0.010	0.000	0.000	0.000	0.000
378	A	2695	PRO	0	-0.043	-0.011	33.983	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	2696	SER	0	0.000	0.008	33.365	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	2697	LEU	0	-0.032	-0.013	35.412	0.007	0.007	0.000	0.000	0.000	0.000
381	A	2698	HIS	0	-0.045	-0.039	38.080	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2699	ALA	0	0.060	0.029	37.013	0.002	0.002	0.000	0.000	0.000	0.000
383	A	2700	LYS	1	0.837	0.929	38.971	0.077	0.077	0.000	0.000	0.000	0.000
384	A	2701	GLU	-1	-0.880	-0.910	41.519	-0.049	-0.049	0.000	0.000	0.000	0.000
385	A	2702	LEU	0	-0.008	-0.005	35.703	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	2703	ASN	0	0.051	0.020	35.954	0.010	0.010	0.000	0.000	0.000	0.000
387	A	2704	PRO	0	0.028	0.008	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	2705	ASN	0	-0.054	-0.027	36.880	0.007	0.007	0.000	0.000	0.000	0.000
389	A	2706	ILE	0	-0.004	0.008	31.799	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2707	PRO	0	0.018	0.022	32.690	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2708	PHE	0	0.075	0.018	30.084	0.002	0.002	0.000	0.000	0.000	0.000
392	A	2709	SER	0	0.026	0.029	31.442	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2710	LYS	1	0.826	0.908	31.453	0.043	0.043	0.000	0.000	0.000	0.000
394	A	2711	THR	0	0.006	-0.007	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	2712	PRO	0	0.055	0.024	23.449	0.008	0.008	0.000	0.000	0.000	0.000
396	A	2713	PHE	0	-0.012	-0.003	22.647	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	2714	VAL	0	0.010	0.010	28.352	0.012	0.012	0.000	0.000	0.000	0.000
398	A	2715	VAL	0	0.017	0.007	31.155	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	2716	GLN	0	-0.030	-0.023	31.880	0.005	0.005	0.000	0.000	0.000	0.000
400	A	2717	GLN	0	-0.007	-0.017	33.807	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2718	ASP	-1	-0.852	-0.934	37.160	-0.075	-0.075	0.000	0.000	0.000	0.000
402	A	2719	LEU	0	-0.012	0.012	36.261	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	2720	VAL	0	-0.035	-0.017	33.291	0.007	0.007	0.000	0.000	0.000	0.000
404	A	2721	GLU	-1	-0.854	-0.940	32.949	-0.104	-0.104	0.000	0.000	0.000	0.000
405	A	2722	TRP	0	-0.013	-0.014	24.127	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	2723	LYS	1	0.880	0.951	29.246	0.080	0.080	0.000	0.000	0.000	0.000
407	A	2724	ARG	1	0.816	0.882	24.231	0.169	0.169	0.000	0.000	0.000	0.000
408	A	2725	PRO	0	-0.003	0.017	21.937	0.019	0.019	0.000	0.000	0.000	0.000
409	A	2726	LEU	0	-0.009	-0.015	23.648	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	2727	MET	0	-0.049	-0.021	17.442	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	2728	GLU	-1	-0.893	-0.942	22.896	0.022	0.022	0.000	0.000	0.000	0.000
412	A	2729	VAL	0	-0.048	-0.016	17.709	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	2730	ASN	0	-0.020	-0.040	19.763	0.025	0.025	0.000	0.000	0.000	0.000
414	A	2731	GLY	0	0.032	0.031	22.292	0.005	0.005	0.000	0.000	0.000	0.000
415	A	2732	VAL	0	-0.056	-0.026	23.890	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	2733	LEU	0	0.005	0.004	23.942	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	2734	ARG	1	0.939	0.973	16.312	0.136	0.136	0.000	0.000	0.000	0.000
418	A	2735	GLU	-1	-0.856	-0.910	23.290	-0.137	-0.137	0.000	0.000	0.000	0.000
419	A	2736	PHE	0	-0.026	-0.028	16.160	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	2737	PRO	0	0.045	0.022	18.068	0.017	0.017	0.000	0.000	0.000	0.000
421	A	2738	ARG	1	0.797	0.869	20.849	0.171	0.171	0.000	0.000	0.000	0.000
422	A	2739	ILE	0	-0.015	0.003	16.070	-0.027	-0.027	0.000	0.000	0.000	0.000
423	A	2740	ALA	0	0.001	-0.008	19.693	0.045	0.045	0.000	0.000	0.000	0.000
424	A	2741	GLY	0	0.035	0.016	19.022	-0.056	-0.056	0.000	0.000	0.000	0.000
425	A	2742	ILE	0	-0.037	-0.008	19.840	0.040	0.040	0.000	0.000	0.000	0.000
426	A	2743	SER	0	-0.041	-0.017	20.407	-0.048	-0.048	0.000	0.000	0.000	0.000
427	A	2744	SER	0	-0.026	-0.026	22.475	0.015	0.015	0.000	0.000	0.000	0.000
428	A	2745	PHE	0	-0.016	-0.030	21.609	-0.017	-0.017	0.000	0.000	0.000	0.000
429	A	2746	GLY	0	0.013	0.024	25.600	0.013	0.013	0.000	0.000	0.000	0.000
430	A	2747	ALA	0	0.024	-0.007	27.822	0.005	0.005	0.000	0.000	0.000	0.000
431	A	2748	GLY	0	0.014	-0.005	30.180	0.009	0.009	0.000	0.000	0.000	0.000
432	A	2749	GLY	0	-0.014	-0.004	27.006	0.003	0.003	0.000	0.000	0.000	0.000
433	A	2750	SER	0	-0.009	-0.009	23.476	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	2751	ASN	0	-0.042	-0.023	20.660	0.018	0.018	0.000	0.000	0.000	0.000
435	A	2752	ALA	0	0.056	0.019	18.887	-0.027	-0.027	0.000	0.000	0.000	0.000
436	A	2753	HIS	0	-0.001	-0.019	16.455	0.027	0.027	0.000	0.000	0.000	0.000
437	A	2754	VAL	0	-0.015	-0.004	15.984	-0.080	-0.080	0.000	0.000	0.000	0.000
438	A	2755	VAL	0	0.020	0.015	14.170	0.071	0.071	0.000	0.000	0.000	0.000
439	A	2756	ILE	0	-0.017	-0.017	15.809	-0.077	-0.077	0.000	0.000	0.000	0.000
440	A	2757	GLU	-1	-0.822	-0.906	16.211	-0.444	-0.444	0.000	0.000	0.000	0.000
441	A	2758	GLU	-1	-0.685	-0.808	19.065	-0.218	-0.218	0.000	0.000	0.000	0.000
442	A	2759	TYR	0	0.042	0.006	19.615	-0.017	-0.017	0.000	0.000	0.000	0.000
443	A	2760	ILE	0	-0.027	-0.014	20.972	0.031	0.031	0.000	0.000	0.000	0.000
444	A	2761	PRO	0	-0.029	0.004	21.748	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	2771	VAL	0	0.030	0.025	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2772	SER	0	-0.023	-0.026	45.120	0.003	0.003	0.000	0.000	0.000	0.000
447	A	2773	PRO	0	0.052	0.014	48.936	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2774	GLN	0	0.012	0.019	49.945	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2775	ASN	0	-0.060	-0.033	43.257	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2776	PRO	0	0.031	0.036	45.930	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	2777	ALA	0	0.030	0.024	43.031	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	2778	ILE	0	-0.015	-0.010	43.354	0.004	0.004	0.000	0.000	0.000	0.000
453	A	2779	ILE	0	0.019	0.016	42.746	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	2780	VAL	0	-0.005	-0.007	41.806	0.005	0.005	0.000	0.000	0.000	0.000
455	A	2781	LEU	0	0.037	0.017	42.557	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	2782	SER	0	0.004	-0.004	42.907	0.004	0.004	0.000	0.000	0.000	0.000
457	A	2783	ALA	0	0.014	0.018	43.674	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	2784	LYS	1	0.908	0.942	43.273	0.096	0.096	0.000	0.000	0.000	0.000
459	A	2785	ASN	0	-0.013	-0.005	47.348	0.004	0.004	0.000	0.000	0.000	0.000
460	A	2786	LYS	1	0.874	0.908	49.899	0.059	0.059	0.000	0.000	0.000	0.000
461	A	2787	GLU	-1	-0.825	-0.878	51.518	-0.074	-0.074	0.000	0.000	0.000	0.000
462	A	2788	ARG	1	0.821	0.890	46.051	0.082	0.082	0.000	0.000	0.000	0.000
463	A	2789	LEU	0	-0.015	-0.011	46.902	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	2790	ILE	0	0.021	0.010	48.326	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2791	GLU	-1	-0.764	-0.868	45.617	-0.093	-0.093	0.000	0.000	0.000	0.000
466	A	2792	GLN	0	-0.035	-0.038	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2793	VAL	0	0.008	0.012	44.935	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	2794	GLN	0	0.002	0.002	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	2795	ARG	1	0.831	0.908	40.137	0.108	0.108	0.000	0.000	0.000	0.000
470	A	2796	LEU	0	0.010	0.011	41.448	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	2797	LEU	0	0.005	0.001	43.519	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	2798	ALA	0	0.008	0.004	44.458	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2799	SER	0	-0.008	-0.016	39.349	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	2800	ILE	0	-0.045	-0.011	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	2801	GLU	-1	-0.884	-0.929	43.029	-0.077	-0.077	0.000	0.000	0.000	0.000
476	A	2802	LYS	1	0.816	0.899	39.391	0.107	0.107	0.000	0.000	0.000	0.000
477	A	2803	GLN	0	-0.110	-0.073	35.369	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	2804	SER	0	-0.044	-0.013	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	2805	PHE	0	-0.017	0.004	36.336	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2806	THR	0	0.007	-0.014	40.500	0.007	0.007	0.000	0.000	0.000	0.000
481	A	2807	ASP	-1	-0.828	-0.939	41.896	-0.075	-0.075	0.000	0.000	0.000	0.000
482	A	2808	VAL	0	-0.044	-0.016	37.674	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2809	ASP	-1	-0.769	-0.870	37.008	-0.114	-0.114	0.000	0.000	0.000	0.000
484	A	2810	LEU	0	-0.011	0.009	38.486	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	2811	VAL	0	0.025	-0.001	36.796	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2812	ASP	-1	-0.740	-0.858	34.234	-0.128	-0.128	0.000	0.000	0.000	0.000
487	A	2813	ILE	0	-0.018	0.000	35.937	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	2814	ALA	0	-0.020	-0.012	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	2815	TYR	0	-0.028	-0.024	31.301	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	2816	THR	0	0.019	-0.016	33.452	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	2817	LEU	0	-0.053	-0.024	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	2818	GLN	0	-0.046	-0.002	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	2819	VAL	0	-0.023	-0.016	32.791	0.003	0.003	0.000	0.000	0.000	0.000
494	A	2820	GLY	0	0.024	0.026	33.286	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	2821	ARG	1	0.786	0.867	34.075	0.135	0.135	0.000	0.000	0.000	0.000
496	A	2822	GLU	-1	-0.766	-0.872	36.150	-0.125	-0.125	0.000	0.000	0.000	0.000
497	A	2823	ALA	0	-0.001	0.006	38.496	0.004	0.004	0.000	0.000	0.000	0.000
498	A	2824	MET	0	-0.003	0.023	40.106	0.006	0.006	0.000	0.000	0.000	0.000
499	A	2825	GLU	-1	-0.763	-0.868	44.228	-0.083	-0.083	0.000	0.000	0.000	0.000
500	A	2826	GLU	-1	-0.792	-0.862	47.941	-0.060	-0.060	0.000	0.000	0.000	0.000
501	A	2827	ARG	1	0.783	0.867	44.800	0.078	0.078	0.000	0.000	0.000	0.000
502	A	2828	LEU	0	-0.007	0.006	47.885	0.005	0.005	0.000	0.000	0.000	0.000
503	A	2829	ALA	0	0.012	0.009	47.310	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	2830	LEU	0	0.003	0.004	47.760	0.003	0.003	0.000	0.000	0.000	0.000
505	A	2831	MET	0	-0.026	0.004	47.691	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	2832	VAL	0	-0.007	-0.001	46.500	0.002	0.002	0.000	0.000	0.000	0.000
507	A	2833	SER	0	-0.049	-0.047	47.655	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	2834	SER	0	-0.007	0.002	47.375	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2835	LEU	0	0.033	0.009	43.499	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2836	SER	0	-0.019	-0.010	46.814	0.001	0.001	0.000	0.000	0.000	0.000
511	A	2837	GLU	-1	-0.727	-0.853	50.390	-0.058	-0.058	0.000	0.000	0.000	0.000
512	A	2838	LEU	0	-0.017	-0.004	44.977	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2839	VAL	0	0.012	-0.006	47.927	0.000	0.000	0.000	0.000	0.000	0.000
514	A	2840	GLU	-1	-0.911	-0.945	50.162	-0.053	-0.053	0.000	0.000	0.000	0.000
515	A	2841	LYS	1	0.826	0.915	51.928	0.060	0.060	0.000	0.000	0.000	0.000
516	A	2842	LEU	0	-0.009	-0.011	47.099	0.000	0.000	0.000	0.000	0.000	0.000
517	A	2843	GLN	0	-0.015	-0.017	51.713	0.002	0.002	0.000	0.000	0.000	0.000
518	A	2844	SER	0	0.004	-0.004	54.012	0.002	0.002	0.000	0.000	0.000	0.000
519	A	2845	PHE	0	0.000	-0.014	51.784	0.001	0.001	0.000	0.000	0.000	0.000
520	A	2846	LEU	0	-0.079	-0.039	50.926	0.000	0.000	0.000	0.000	0.000	0.000
521	A	2847	ALA	0	-0.049	-0.014	55.202	0.001	0.001	0.000	0.000	0.000	0.000
522	A	2848	GLY	0	-0.054	-0.020	58.186	0.002	0.002	0.000	0.000	0.000	0.000
523	A	2849	ASP	-1	-0.907	-0.950	59.439	-0.047	-0.047	0.000	0.000	0.000	0.000
524	A	2850	ASP	-1	-0.918	-0.974	59.389	-0.050	-0.050	0.000	0.000	0.000	0.000
525	A	2851	SER	0	-0.095	-0.053	61.003	0.002	0.002	0.000	0.000	0.000	0.000
526	A	2852	ILE	0	-0.033	0.003	55.815	0.000	0.000	0.000	0.000	0.000	0.000
527	A	2853	ALA	0	0.041	0.016	57.388	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	2854	ASP	-1	-0.880	-0.932	53.007	-0.056	-0.056	0.000	0.000	0.000	0.000
529	A	2855	LEU	0	0.012	0.011	52.552	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	2856	TYR	0	-0.047	-0.032	51.769	0.003	0.003	0.000	0.000	0.000	0.000
531	A	2857	ARG	1	0.832	0.877	52.044	0.062	0.062	0.000	0.000	0.000	0.000
532	A	2858	GLY	0	-0.003	0.003	52.703	0.003	0.003	0.000	0.000	0.000	0.000
533	A	2859	GLN	0	-0.030	-0.029	51.439	0.000	0.000	0.000	0.000	0.000	0.000
534	A	2860	ALA	0	0.077	0.038	48.328	0.003	0.003	0.000	0.000	0.000	0.000
535	A	2861	LYS	1	0.947	0.970	50.362	0.060	0.060	0.000	0.000	0.000	0.000
536	A	2862	ARG	1	0.881	0.948	53.214	0.053	0.053	0.000	0.000	0.000	0.000
537	A	2863	SER	0	0.028	-0.002	53.592	0.003	0.003	0.000	0.000	0.000	0.000
538	A	2864	ARG	1	0.740	0.851	47.383	0.069	0.069	0.000	0.000	0.000	0.000
539	A	2865	GLU	-1	-0.868	-0.934	51.612	-0.049	-0.049	0.000	0.000	0.000	0.000
540	A	2866	THR	0	0.021	0.008	53.097	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2867	ALA	0	-0.016	-0.002	49.188	0.000	0.000	0.000	0.000	0.000	0.000
542	A	2868	ASP	-1	-0.793	-0.876	47.780	-0.070	-0.070	0.000	0.000	0.000	0.000
543	A	2869	ILE	0	-0.019	-0.006	48.648	0.000	0.000	0.000	0.000	0.000	0.000
544	A	2870	PHE	0	0.002	-0.024	49.104	0.000	0.000	0.000	0.000	0.000	0.000
545	A	2871	ALA	0	-0.049	-0.005	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	2872	GLY	0	-0.021	0.003	44.723	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	2873	ASP	-1	-0.892	-0.936	46.764	-0.049	-0.049	0.000	0.000	0.000	0.000
548	A	2874	GLU	-1	-0.906	-0.949	45.260	-0.056	-0.056	0.000	0.000	0.000	0.000
549	A	2875	GLU	-1	-0.872	-0.948	47.268	-0.047	-0.047	0.000	0.000	0.000	0.000
550	A	2876	LEU	0	-0.072	-0.037	50.044	0.000	0.000	0.000	0.000	0.000	0.000
551	A	2877	GLN	0	-0.037	-0.033	43.833	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	2878	GLU	-1	-0.755	-0.860	46.175	-0.054	-0.054	0.000	0.000	0.000	0.000
553	A	2879	ALA	0	-0.085	-0.041	47.334	0.001	0.001	0.000	0.000	0.000	0.000
554	A	2880	ILE	0	-0.009	-0.012	45.733	0.000	0.000	0.000	0.000	0.000	0.000
555	A	2881	GLU	-1	-0.787	-0.879	41.409	-0.074	-0.074	0.000	0.000	0.000	0.000
556	A	2882	LYS	1	0.779	0.867	45.301	0.051	0.051	0.000	0.000	0.000	0.000
557	A	2883	TRP	0	-0.065	-0.046	48.211	0.003	0.003	0.000	0.000	0.000	0.000
558	A	2884	MET	0	-0.009	0.014	42.651	0.000	0.000	0.000	0.000	0.000	0.000
559	A	2885	GLN	0	0.035	0.017	43.410	0.003	0.003	0.000	0.000	0.000	0.000
560	A	2886	ARG	1	0.882	0.948	46.121	0.048	0.048	0.000	0.000	0.000	0.000
561	A	2887	LYS	1	0.902	0.944	46.443	0.062	0.062	0.000	0.000	0.000	0.000
562	A	2888	LYS	1	0.874	0.965	49.263	0.050	0.050	0.000	0.000	0.000	0.000
563	A	2889	PHE	0	0.042	-0.007	45.676	0.000	0.000	0.000	0.000	0.000	0.000
564	A	2890	ALA	0	0.068	0.040	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	2891	LYS	1	0.917	0.955	53.539	0.045	0.045	0.000	0.000	0.000	0.000
566	A	2892	LEU	0	0.016	0.017	45.778	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2893	LEU	0	0.050	0.021	47.491	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	2894	ASP	-1	-0.801	-0.878	50.045	-0.054	-0.054	0.000	0.000	0.000	0.000
569	A	2895	PHE	0	-0.016	-0.020	50.862	0.000	0.000	0.000	0.000	0.000	0.000
570	A	2896	TRP	0	0.041	0.027	43.369	0.001	0.001	0.000	0.000	0.000	0.000
571	A	2897	VAL	0	-0.029	-0.015	48.615	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	2898	LYS	1	0.772	0.864	50.542	0.053	0.053	0.000	0.000	0.000	0.000
573	A	2899	GLY	0	-0.028	-0.004	49.063	0.001	0.001	0.000	0.000	0.000	0.000
574	A	2900	LEU	0	0.009	0.025	47.007	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	2901	ASN	0	0.018	0.014	42.258	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	2902	MET	0	0.008	-0.006	42.384	0.003	0.003	0.000	0.000	0.000	0.000
577	A	2903	ASP	-1	-0.757	-0.863	36.568	-0.109	-0.109	0.000	0.000	0.000	0.000
578	A	2904	TRP	0	0.027	-0.005	38.383	0.006	0.006	0.000	0.000	0.000	0.000
579	A	2905	ASN	0	-0.002	-0.005	33.394	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	2906	LYS	1	0.825	0.894	36.308	0.081	0.081	0.000	0.000	0.000	0.000
581	A	2907	LEU	0	-0.071	-0.027	39.229	0.005	0.005	0.000	0.000	0.000	0.000
582	A	2908	TYR	0	-0.056	-0.047	36.040	0.002	0.002	0.000	0.000	0.000	0.000
583	A	2909	ASP	-1	-0.919	-0.947	36.414	-0.077	-0.077	0.000	0.000	0.000	0.000
584	A	2910	ASP	-1	-0.884	-0.936	33.808	-0.087	-0.087	0.000	0.000	0.000	0.000
585	A	2911	LYS	1	0.896	0.940	32.694	0.088	0.088	0.000	0.000	0.000	0.000
586	A	2912	LYS	1	0.841	0.915	31.264	0.112	0.112	0.000	0.000	0.000	0.000
587	A	2913	PRO	0	-0.042	-0.004	31.834	-0.005	-0.005	0.000	0.000	0.000	0.000
588	A	2914	ARG	1	0.795	0.886	29.768	0.127	0.127	0.000	0.000	0.000	0.000
589	A	2915	ARG	1	0.844	0.903	25.648	0.216	0.216	0.000	0.000	0.000	0.000
590	A	2916	ILE	0	-0.053	-0.045	30.074	-0.010	-0.010	0.000	0.000	0.000	0.000
591	A	2917	SER	0	-0.023	-0.025	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	2918	LEU	0	0.008	0.008	32.770	0.010	0.010	0.000	0.000	0.000	0.000
593	A	2919	PRO	0	-0.022	-0.018	35.696	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	2920	ALA	0	0.033	0.047	35.216	0.003	0.003	0.000	0.000	0.000	0.000
595	A	2921	TYR	0	0.055	0.017	37.202	0.010	0.010	0.000	0.000	0.000	0.000
596	A	2922	PRO	0	-0.099	-0.028	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	2923	PHE	0	0.022	-0.005	37.689	0.004	0.004	0.000	0.000	0.000	0.000
598	A	2924	ALA	0	-0.026	-0.016	43.277	0.003	0.003	0.000	0.000	0.000	0.000
599	A	2925	ARG	1	0.877	0.918	45.358	0.086	0.086	0.000	0.000	0.000	0.000
600	A	2926	GLU	-1	-0.871	-0.907	47.421	-0.075	-0.075	0.000	0.000	0.000	0.000
601	A	2927	HIS	0	-0.055	-0.036	47.813	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	2928	TYR	0	-0.036	-0.043	46.893	0.004	0.004	0.000	0.000	0.000	0.000
603	A	2929	TRP	0	0.041	0.001	45.351	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	2930	LEU	0	0.020	0.006	48.184	0.003	0.003	0.000	0.000	0.000	0.000
605	A	2931	PRO	0	-0.007	0.006	51.399	0.001	0.001	0.000	0.000	0.000	0.000
606	A	2932	LYS	1	0.926	0.955	53.304	0.062	0.062	0.000	0.000	0.000	0.000
607	A	2933	PRO	0	0.011	0.021	55.135	0.002	0.002	0.000	0.000	0.000	0.000

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