FMO DATABASE

FMODB ID: N1Y7Q

Calculation Name: 3UEK-A-Xray372

Preferred Name: Poly(ADP-ribose) glycohydrolase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3UEK

Chain ID: A

ChEMBL ID: CHEMBL3317337

UniProt ID: Q9QYM2

Base Structure: X-ray

Registration Date: 2023-06-20

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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11283229.731213
FMO2-HF: Nuclear repulsion	11071189.444176
FMO2-HF: Total energy	-212040.287037
FMO2-MP2: Total energy	-212654.35332

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:438:TYR)

Summations of interaction energy for fragment #1(A:438:TYR)

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.
-17.893	-1.594	8.616	-6.062	-18.848	0.017

Interaction energy analysis for fragmet #1(A:438:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.009

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	440	PRO	0	-0.011	-0.010	2.325	-2.153	2.644	2.053	-1.952	-4.898	0.010
4	A	441	PRO	0	0.029	0.016	2.878	-1.534	-0.516	0.415	0.116	-1.548	0.006
5	A	442	ASN	0	-0.014	-0.001	6.068	-0.727	-0.727	0.000	0.000	0.000	0.000
6	A	443	LEU	0	-0.012	-0.005	7.507	0.092	0.092	0.000	0.000	0.000	0.000
7	A	444	PRO	0	0.000	-0.018	10.652	0.001	0.001	0.000	0.000	0.000	0.000
8	A	445	PRO	0	0.001	0.011	14.428	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	446	ASP	-1	-0.917	-0.957	16.404	0.007	0.007	0.000	0.000	0.000	0.000
10	A	447	LYS	1	0.827	0.929	15.797	0.021	0.021	0.000	0.000	0.000	0.000
11	A	448	LYS	1	0.872	0.919	17.148	0.046	0.046	0.000	0.000	0.000	0.000
12	A	449	TRP	0	0.068	0.027	17.025	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	450	LEU	0	-0.009	0.006	10.777	0.037	0.037	0.000	0.000	0.000	0.000
14	A	451	GLY	0	0.050	0.021	13.008	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	452	THR	0	-0.039	-0.025	13.863	0.043	0.043	0.000	0.000	0.000	0.000
16	A	453	PRO	0	0.057	0.044	17.063	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	454	ILE	0	0.066	0.035	20.125	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	455	GLU	-1	-0.911	-0.976	22.317	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	456	GLU	-1	-0.899	-0.952	20.907	0.007	0.007	0.000	0.000	0.000	0.000
20	A	457	MET	0	-0.081	-0.020	18.390	0.002	0.002	0.000	0.000	0.000	0.000
21	A	458	ARG	1	0.881	0.951	23.251	0.074	0.074	0.000	0.000	0.000	0.000
22	A	459	LYS	1	0.866	0.927	25.860	0.049	0.049	0.000	0.000	0.000	0.000
23	A	460	MET	0	0.005	0.030	29.505	0.008	0.008	0.000	0.000	0.000	0.000
24	A	461	PRO	0	0.049	0.005	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	462	ARG	1	0.923	0.959	32.479	0.023	0.023	0.000	0.000	0.000	0.000
26	A	463	CYS	0	-0.024	-0.010	30.362	0.001	0.001	0.000	0.000	0.000	0.000
27	A	464	GLY	0	0.031	0.030	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	465	VAL	0	0.003	0.010	35.028	0.004	0.004	0.000	0.000	0.000	0.000
29	A	466	ARG	1	0.852	0.928	37.340	0.031	0.031	0.000	0.000	0.000	0.000
30	A	467	LEU	0	0.022	0.008	39.285	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	468	PRO	0	-0.002	0.011	42.349	0.003	0.003	0.000	0.000	0.000	0.000
32	A	469	LEU	0	0.010	-0.007	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	470	LEU	0	0.007	0.022	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	471	ARG	1	0.962	0.954	48.218	0.035	0.035	0.000	0.000	0.000	0.000
35	A	472	PRO	0	0.018	0.022	49.333	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	473	SER	0	-0.025	-0.017	47.634	0.001	0.001	0.000	0.000	0.000	0.000
37	A	474	ALA	0	0.023	0.005	50.025	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	475	SER	0	0.034	0.021	44.866	0.000	0.000	0.000	0.000	0.000	0.000
39	A	476	HIS	0	-0.009	0.018	45.300	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	477	THR	0	0.054	0.039	47.225	0.002	0.002	0.000	0.000	0.000	0.000
41	A	478	VAL	0	0.017	0.006	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	479	THR	0	0.001	-0.001	50.577	0.001	0.001	0.000	0.000	0.000	0.000
43	A	480	VAL	0	0.010	0.002	50.865	0.001	0.001	0.000	0.000	0.000	0.000
44	A	481	ARG	1	0.810	0.861	53.801	0.027	0.027	0.000	0.000	0.000	0.000
45	A	482	VAL	0	0.007	-0.003	50.852	0.000	0.000	0.000	0.000	0.000	0.000
46	A	483	ASP	-1	-0.821	-0.880	53.335	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	484	LEU	0	-0.031	-0.012	56.018	0.001	0.001	0.000	0.000	0.000	0.000
48	A	485	LEU	0	-0.064	-0.012	48.693	0.000	0.000	0.000	0.000	0.000	0.000
49	A	486	ARG	1	0.968	0.987	52.481	0.024	0.024	0.000	0.000	0.000	0.000
50	A	487	ALA	0	0.067	0.028	48.941	0.000	0.000	0.000	0.000	0.000	0.000
51	A	488	GLY	0	-0.032	-0.024	50.183	0.002	0.002	0.000	0.000	0.000	0.000
52	A	489	GLU	-1	-0.906	-0.940	51.867	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	490	VAL	0	-0.014	-0.008	53.102	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	491	PRO	0	0.009	0.006	50.833	0.001	0.001	0.000	0.000	0.000	0.000
55	A	492	LYS	1	0.891	0.948	54.070	0.028	0.028	0.000	0.000	0.000	0.000
56	A	493	PRO	0	0.027	0.032	55.999	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	494	PHE	0	-0.026	0.014	56.039	0.002	0.002	0.000	0.000	0.000	0.000
58	A	495	PRO	0	0.035	0.008	56.732	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	496	THR	0	0.005	0.002	60.266	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	497	HIS	0	0.040	0.020	62.784	0.000	0.000	0.000	0.000	0.000	0.000
61	A	498	TYR	0	-0.020	-0.032	59.620	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	499	LYS	1	0.953	0.990	60.528	0.035	0.035	0.000	0.000	0.000	0.000
63	A	500	ASP	-1	-0.793	-0.847	60.517	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	501	LEU	0	-0.034	-0.028	57.703	0.001	0.001	0.000	0.000	0.000	0.000
65	A	502	TRP	0	0.058	0.034	59.065	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	503	ASP	-1	-0.773	-0.879	56.700	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	504	ASN	0	-0.017	-0.020	54.795	0.000	0.000	0.000	0.000	0.000	0.000
68	A	505	LYS	1	0.938	0.962	52.611	0.046	0.046	0.000	0.000	0.000	0.000
69	A	506	HIS	0	-0.012	-0.011	52.314	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	507	VAL	0	-0.013	-0.007	50.965	0.000	0.000	0.000	0.000	0.000	0.000
71	A	508	LYS	1	0.795	0.912	53.527	0.048	0.048	0.000	0.000	0.000	0.000
72	A	509	MET	0	0.036	0.013	55.937	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	510	PRO	0	-0.014	-0.008	56.903	0.001	0.001	0.000	0.000	0.000	0.000
74	A	511	CYS	0	0.015	0.006	59.851	0.001	0.001	0.000	0.000	0.000	0.000
75	A	512	SER	0	-0.058	-0.036	61.506	0.001	0.001	0.000	0.000	0.000	0.000
76	A	513	GLU	-1	-0.870	-0.940	63.282	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	514	GLN	0	-0.044	-0.025	64.020	0.000	0.000	0.000	0.000	0.000	0.000
78	A	515	ASN	0	-0.061	-0.035	61.498	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	516	LEU	0	0.015	0.012	64.080	0.001	0.001	0.000	0.000	0.000	0.000
80	A	517	TYR	0	-0.063	-0.041	65.770	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	518	PRO	0	-0.055	-0.024	68.051	0.001	0.001	0.000	0.000	0.000	0.000
82	A	519	VAL	0	0.001	0.007	71.043	0.000	0.000	0.000	0.000	0.000	0.000
83	A	520	GLU	-1	-0.912	-0.945	74.113	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	521	ASP	-1	-0.851	-0.945	77.335	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	522	GLU	-1	-0.959	-0.980	80.497	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	523	ASN	0	-0.084	-0.037	83.274	0.001	0.001	0.000	0.000	0.000	0.000
87	A	524	GLY	0	0.007	0.011	80.069	0.000	0.000	0.000	0.000	0.000	0.000
88	A	525	GLU	-1	-0.944	-0.955	78.735	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	526	ARG	1	0.799	0.897	69.197	0.030	0.030	0.000	0.000	0.000	0.000
90	A	527	THR	0	0.077	0.035	75.542	0.000	0.000	0.000	0.000	0.000	0.000
91	A	528	ALA	0	-0.084	-0.049	70.956	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	529	GLY	0	0.076	0.043	71.395	0.001	0.001	0.000	0.000	0.000	0.000
93	A	530	SER	0	0.017	-0.029	68.786	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	531	ARG	1	0.827	0.885	62.410	0.037	0.037	0.000	0.000	0.000	0.000
95	A	532	TRP	0	0.035	0.030	60.674	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	533	GLU	-1	-0.793	-0.868	65.542	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	534	LEU	0	-0.053	-0.028	66.889	0.000	0.000	0.000	0.000	0.000	0.000
98	A	535	ILE	0	-0.023	-0.016	61.754	0.000	0.000	0.000	0.000	0.000	0.000
99	A	536	GLN	0	0.026	0.008	64.916	0.000	0.000	0.000	0.000	0.000	0.000
100	A	537	THR	0	-0.013	-0.006	66.653	0.000	0.000	0.000	0.000	0.000	0.000
101	A	538	ALA	0	-0.048	-0.023	65.435	0.000	0.000	0.000	0.000	0.000	0.000
102	A	539	LEU	0	-0.043	-0.033	60.845	0.000	0.000	0.000	0.000	0.000	0.000
103	A	540	LEU	0	-0.038	0.009	64.765	0.000	0.000	0.000	0.000	0.000	0.000
104	A	541	ASN	0	-0.039	-0.022	66.683	0.002	0.002	0.000	0.000	0.000	0.000
105	A	542	LYS	1	0.893	0.952	65.445	0.026	0.026	0.000	0.000	0.000	0.000
106	A	543	PHE	0	0.016	0.005	62.256	0.000	0.000	0.000	0.000	0.000	0.000
107	A	544	THR	0	-0.011	-0.014	64.947	0.000	0.000	0.000	0.000	0.000	0.000
108	A	545	ARG	1	0.874	0.906	62.610	0.029	0.029	0.000	0.000	0.000	0.000
109	A	546	PRO	0	0.067	0.046	59.387	0.000	0.000	0.000	0.000	0.000	0.000
110	A	547	GLN	0	-0.036	-0.021	61.275	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	548	ASN	0	0.054	0.033	63.713	0.000	0.000	0.000	0.000	0.000	0.000
112	A	549	LEU	0	0.033	0.027	57.509	0.000	0.000	0.000	0.000	0.000	0.000
113	A	550	LYS	1	0.932	0.979	60.404	0.036	0.036	0.000	0.000	0.000	0.000
114	A	551	ASP	-1	-0.882	-0.958	61.333	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	552	ALA	0	-0.041	-0.013	63.034	0.000	0.000	0.000	0.000	0.000	0.000
116	A	553	ILE	0	0.043	0.020	57.208	0.000	0.000	0.000	0.000	0.000	0.000
117	A	554	LEU	0	-0.023	-0.022	60.527	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	555	LYS	1	0.893	0.961	62.911	0.031	0.031	0.000	0.000	0.000	0.000
119	A	556	TYR	0	0.020	0.005	59.496	0.001	0.001	0.000	0.000	0.000	0.000
120	A	557	ASN	0	-0.081	-0.050	58.811	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	558	VAL	0	0.121	0.080	61.880	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	559	ALA	0	-0.008	-0.002	61.642	0.000	0.000	0.000	0.000	0.000	0.000
123	A	560	TYR	0	0.005	-0.020	56.440	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	561	SER	0	0.024	0.013	60.111	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	562	LYS	1	0.924	0.961	62.027	0.035	0.035	0.000	0.000	0.000	0.000
126	A	563	LYS	1	0.838	0.921	57.039	0.043	0.043	0.000	0.000	0.000	0.000
127	A	564	TRP	0	-0.001	-0.002	54.849	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	565	ASP	-1	-0.727	-0.829	54.435	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	566	PHE	0	0.047	-0.004	55.120	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	567	THR	0	-0.036	-0.041	54.376	0.001	0.001	0.000	0.000	0.000	0.000
131	A	568	ALA	0	0.019	0.022	50.577	0.001	0.001	0.000	0.000	0.000	0.000
132	A	569	LEU	0	-0.004	0.003	52.660	0.000	0.000	0.000	0.000	0.000	0.000
133	A	570	VAL	0	-0.017	-0.017	54.765	0.001	0.001	0.000	0.000	0.000	0.000
134	A	571	ASP	-1	-0.936	-0.965	52.468	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	572	PHE	0	0.039	0.001	50.172	0.001	0.001	0.000	0.000	0.000	0.000
136	A	573	TRP	0	0.009	0.004	53.393	0.001	0.001	0.000	0.000	0.000	0.000
137	A	574	ASP	-1	-0.832	-0.910	56.771	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	575	LYS	1	0.846	0.942	55.004	0.036	0.036	0.000	0.000	0.000	0.000
139	A	576	VAL	0	-0.074	-0.031	50.022	0.000	0.000	0.000	0.000	0.000	0.000
140	A	577	LEU	0	-0.036	0.000	52.465	0.000	0.000	0.000	0.000	0.000	0.000
141	A	578	GLU	-1	-0.923	-0.941	54.951	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	579	GLU	-1	-0.834	-0.931	57.640	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	580	ALA	0	0.008	0.004	59.237	0.000	0.000	0.000	0.000	0.000	0.000
144	A	581	GLU	-1	-0.869	-0.942	52.850	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	582	ALA	0	0.020	0.010	57.307	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	583	GLN	0	-0.082	-0.058	59.077	0.000	0.000	0.000	0.000	0.000	0.000
147	A	584	HIS	0	0.034	0.019	57.093	0.001	0.001	0.000	0.000	0.000	0.000
148	A	585	LEU	0	-0.029	-0.018	54.884	0.000	0.000	0.000	0.000	0.000	0.000
149	A	586	TYR	0	-0.011	-0.010	58.239	0.000	0.000	0.000	0.000	0.000	0.000
150	A	587	GLN	0	-0.059	-0.050	61.540	0.000	0.000	0.000	0.000	0.000	0.000
151	A	588	SER	0	0.005	0.022	59.954	0.001	0.001	0.000	0.000	0.000	0.000
152	A	589	ILE	0	0.022	0.018	54.137	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	590	LEU	0	0.023	-0.007	56.733	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	591	PRO	0	-0.006	-0.002	59.103	0.000	0.000	0.000	0.000	0.000	0.000
155	A	592	ASP	-1	-0.794	-0.882	58.617	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	593	MET	0	-0.065	-0.022	53.524	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	594	VAL	0	0.003	-0.003	57.477	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	595	LYS	1	0.879	0.943	60.632	0.029	0.029	0.000	0.000	0.000	0.000
159	A	596	ILE	0	0.020	0.004	54.306	0.000	0.000	0.000	0.000	0.000	0.000
160	A	597	ALA	0	-0.012	0.013	57.461	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	598	LEU	0	0.027	-0.011	58.364	0.000	0.000	0.000	0.000	0.000	0.000
162	A	599	CYS	0	-0.034	-0.004	60.143	0.001	0.001	0.000	0.000	0.000	0.000
163	A	600	LEU	0	0.025	0.011	55.474	0.000	0.000	0.000	0.000	0.000	0.000
164	A	601	PRO	0	0.003	0.003	58.987	0.000	0.000	0.000	0.000	0.000	0.000
165	A	602	ASN	0	-0.019	-0.018	61.413	0.000	0.000	0.000	0.000	0.000	0.000
166	A	603	ILE	0	-0.012	0.010	55.462	0.000	0.000	0.000	0.000	0.000	0.000
167	A	604	CYS	0	-0.036	-0.023	54.383	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	605	THR	0	-0.032	-0.024	56.502	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	606	GLN	0	-0.053	-0.047	54.072	0.000	0.000	0.000	0.000	0.000	0.000
170	A	607	PRO	0	-0.007	0.000	55.485	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	608	ILE	0	0.019	0.011	49.769	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	609	PRO	0	-0.004	0.012	48.765	0.000	0.000	0.000	0.000	0.000	0.000
173	A	610	LEU	0	-0.036	-0.025	48.522	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	611	LEU	0	-0.015	-0.009	42.426	0.000	0.000	0.000	0.000	0.000	0.000
175	A	612	LYS	1	0.917	0.934	44.109	0.055	0.055	0.000	0.000	0.000	0.000
176	A	613	GLN	0	-0.029	-0.030	40.316	0.000	0.000	0.000	0.000	0.000	0.000
177	A	614	LYS	1	0.851	0.922	40.539	0.091	0.091	0.000	0.000	0.000	0.000
178	A	615	MET	0	-0.050	0.025	42.083	0.002	0.002	0.000	0.000	0.000	0.000
179	A	616	ASN	0	0.015	0.008	38.970	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	617	HIS	0	-0.021	-0.015	41.818	0.003	0.003	0.000	0.000	0.000	0.000
181	A	618	SER	0	-0.005	-0.018	41.330	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	619	VAL	0	-0.025	-0.022	43.707	0.003	0.003	0.000	0.000	0.000	0.000
183	A	620	THR	0	-0.014	-0.012	44.857	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	621	MET	0	-0.014	-0.001	46.402	0.002	0.002	0.000	0.000	0.000	0.000
185	A	622	SER	0	0.041	0.012	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	623	GLN	0	0.041	-0.004	44.740	0.001	0.001	0.000	0.000	0.000	0.000
187	A	624	GLU	-1	-0.801	-0.884	48.347	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	625	GLN	0	0.000	-0.013	51.254	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	626	ILE	0	-0.007	-0.004	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	627	ALA	0	0.052	0.037	49.479	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	628	SER	0	-0.002	-0.006	51.180	0.000	0.000	0.000	0.000	0.000	0.000
192	A	629	LEU	0	-0.008	-0.007	50.470	0.000	0.000	0.000	0.000	0.000	0.000
193	A	630	LEU	0	0.015	0.000	46.215	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	631	ALA	0	-0.003	0.008	50.662	0.000	0.000	0.000	0.000	0.000	0.000
195	A	632	ASN	0	-0.067	-0.063	53.918	0.001	0.001	0.000	0.000	0.000	0.000
196	A	633	ALA	0	-0.010	0.004	50.315	0.000	0.000	0.000	0.000	0.000	0.000
197	A	634	PHE	0	0.022	0.000	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	635	PHE	0	0.000	0.001	53.041	0.000	0.000	0.000	0.000	0.000	0.000
199	A	636	CYS	0	-0.108	-0.030	54.501	0.000	0.000	0.000	0.000	0.000	0.000
200	A	637	THR	0	0.070	0.038	55.661	0.001	0.001	0.000	0.000	0.000	0.000
201	A	638	PHE	0	-0.011	0.009	52.411	0.001	0.001	0.000	0.000	0.000	0.000
202	A	639	PRO	0	0.030	0.033	55.833	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	640	ARG	1	0.906	0.933	56.227	0.040	0.040	0.000	0.000	0.000	0.000
204	A	641	ARG	1	0.814	0.896	47.666	0.059	0.059	0.000	0.000	0.000	0.000
205	A	642	ASN	0	0.026	0.023	52.044	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	643	ALA	0	-0.033	0.007	54.095	0.000	0.000	0.000	0.000	0.000	0.000
207	A	644	LYS	1	0.873	0.921	48.702	0.061	0.061	0.000	0.000	0.000	0.000
208	A	645	MET	0	0.017	0.010	52.783	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	646	LYS	1	0.982	0.980	52.821	0.056	0.056	0.000	0.000	0.000	0.000
210	A	647	SER	0	-0.005	-0.005	51.783	0.001	0.001	0.000	0.000	0.000	0.000
211	A	648	GLU	-1	-0.858	-0.924	52.737	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	649	TYR	0	0.037	0.005	49.986	0.000	0.000	0.000	0.000	0.000	0.000
213	A	650	SER	0	-0.040	-0.010	47.672	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	651	SER	0	-0.039	-0.038	45.196	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	652	TYR	0	-0.049	-0.040	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	653	PRO	0	0.036	0.035	41.836	0.000	0.000	0.000	0.000	0.000	0.000
217	A	654	ASP	-1	-0.881	-0.926	44.379	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	655	ILE	0	0.008	0.000	46.009	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	656	ASN	0	-0.015	-0.020	48.426	0.001	0.001	0.000	0.000	0.000	0.000
220	A	657	PHE	0	0.053	0.010	47.605	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	658	ASN	0	0.050	0.029	50.378	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	659	ARG	1	0.822	0.875	45.950	0.066	0.066	0.000	0.000	0.000	0.000
223	A	660	LEU	0	-0.011	0.007	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	661	PHE	0	0.006	0.014	48.947	0.001	0.001	0.000	0.000	0.000	0.000
225	A	662	GLU	-1	-0.830	-0.863	49.332	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	663	GLY	0	-0.012	-0.017	49.885	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	664	ARG	1	0.905	0.918	50.163	0.049	0.049	0.000	0.000	0.000	0.000
228	A	665	SER	0	-0.018	-0.003	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	666	SER	0	0.099	0.045	44.747	0.001	0.001	0.000	0.000	0.000	0.000
230	A	667	ARG	1	0.852	0.933	40.491	0.068	0.068	0.000	0.000	0.000	0.000
231	A	668	LYS	1	0.818	0.913	43.643	0.061	0.061	0.000	0.000	0.000	0.000
232	A	669	PRO	0	0.078	0.034	46.218	0.000	0.000	0.000	0.000	0.000	0.000
233	A	670	GLU	-1	-0.759	-0.850	43.074	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	671	LYS	1	0.785	0.904	41.285	0.076	0.076	0.000	0.000	0.000	0.000
235	A	672	LEU	0	-0.018	-0.001	44.524	0.001	0.001	0.000	0.000	0.000	0.000
236	A	673	LYS	1	0.929	0.962	45.925	0.050	0.050	0.000	0.000	0.000	0.000
237	A	674	THR	0	-0.025	-0.023	41.601	0.000	0.000	0.000	0.000	0.000	0.000
238	A	675	LEU	0	-0.020	-0.010	44.930	0.001	0.001	0.000	0.000	0.000	0.000
239	A	676	PHE	0	-0.003	-0.017	46.983	0.002	0.002	0.000	0.000	0.000	0.000
240	A	677	CYS	0	-0.059	0.008	44.885	0.003	0.003	0.000	0.000	0.000	0.000
241	A	678	TYR	0	0.039	0.019	45.686	0.002	0.002	0.000	0.000	0.000	0.000
242	A	679	PHE	0	0.006	-0.019	47.569	0.001	0.001	0.000	0.000	0.000	0.000
243	A	680	ARG	1	0.853	0.940	51.163	0.033	0.033	0.000	0.000	0.000	0.000
244	A	681	ARG	1	0.813	0.912	44.502	0.044	0.044	0.000	0.000	0.000	0.000
245	A	682	VAL	0	-0.006	-0.003	48.980	0.001	0.001	0.000	0.000	0.000	0.000
246	A	683	THR	0	-0.107	-0.079	51.634	0.002	0.002	0.000	0.000	0.000	0.000
247	A	684	GLU	-1	-0.840	-0.901	54.098	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	685	LYS	1	0.934	0.967	50.667	0.032	0.032	0.000	0.000	0.000	0.000
249	A	686	LYS	1	0.826	0.914	52.412	0.032	0.032	0.000	0.000	0.000	0.000
250	A	687	PRO	0	0.011	0.021	48.534	0.001	0.001	0.000	0.000	0.000	0.000
251	A	688	THR	0	-0.027	-0.033	49.196	0.000	0.000	0.000	0.000	0.000	0.000
252	A	689	GLY	0	0.037	0.033	46.145	0.001	0.001	0.000	0.000	0.000	0.000
253	A	690	LEU	0	-0.069	-0.034	45.792	0.000	0.000	0.000	0.000	0.000	0.000
254	A	691	VAL	0	-0.012	-0.005	41.506	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	692	THR	0	-0.012	-0.013	40.812	0.003	0.003	0.000	0.000	0.000	0.000
256	A	693	PHE	0	-0.011	-0.008	40.483	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	694	THR	0	0.056	0.028	38.213	0.005	0.005	0.000	0.000	0.000	0.000
258	A	695	ARG	1	0.734	0.888	38.138	0.078	0.078	0.000	0.000	0.000	0.000
259	A	696	GLN	0	-0.033	-0.028	32.618	0.009	0.009	0.000	0.000	0.000	0.000
260	A	697	SER	0	0.011	-0.013	35.868	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	698	LEU	0	0.012	0.013	31.176	0.005	0.005	0.000	0.000	0.000	0.000
262	A	699	GLU	-1	-0.933	-0.974	35.252	-0.084	-0.084	0.000	0.000	0.000	0.000
263	A	700	ASP	-1	-0.908	-0.936	34.294	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	701	PHE	0	-0.100	-0.055	28.851	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	702	PRO	0	0.024	0.004	25.834	0.003	0.003	0.000	0.000	0.000	0.000
266	A	703	GLU	-1	-0.815	-0.850	26.649	-0.136	-0.136	0.000	0.000	0.000	0.000
267	A	704	TRP	0	0.017	-0.015	21.520	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	705	GLU	-1	-0.828	-0.906	21.679	-0.203	-0.203	0.000	0.000	0.000	0.000
269	A	706	ARG	1	0.796	0.848	22.334	0.118	0.118	0.000	0.000	0.000	0.000
270	A	707	CYS	0	-0.034	0.015	21.618	0.018	0.018	0.000	0.000	0.000	0.000
271	A	708	ASP	-1	-0.874	-0.947	20.841	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	709	LYS	1	0.886	0.929	20.930	0.107	0.107	0.000	0.000	0.000	0.000
273	A	710	PRO	0	0.005	0.005	17.137	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	711	LEU	0	0.014	-0.002	11.598	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	712	THR	0	-0.023	-0.012	15.641	0.025	0.025	0.000	0.000	0.000	0.000
276	A	713	ARG	1	0.807	0.886	15.254	0.036	0.036	0.000	0.000	0.000	0.000
277	A	714	LEU	0	-0.008	0.004	11.835	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	715	HIS	0	-0.061	-0.012	15.092	0.015	0.015	0.000	0.000	0.000	0.000
279	A	716	VAL	0	0.024	0.006	12.682	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	717	THR	0	0.006	-0.027	16.066	0.020	0.020	0.000	0.000	0.000	0.000
281	A	718	TYR	0	0.027	0.023	17.566	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	719	GLU	-1	-0.858	-0.921	19.799	-0.074	-0.074	0.000	0.000	0.000	0.000
283	A	720	GLY	0	0.039	0.016	22.725	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	721	THR	0	-0.026	-0.024	25.244	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	722	ILE	0	0.034	0.016	24.843	0.003	0.003	0.000	0.000	0.000	0.000
286	A	723	GLU	-1	-0.831	-0.917	27.191	-0.103	-0.103	0.000	0.000	0.000	0.000
287	A	724	GLY	0	-0.006	0.005	30.066	0.009	0.009	0.000	0.000	0.000	0.000
288	A	725	ASN	0	-0.006	-0.008	25.827	0.004	0.004	0.000	0.000	0.000	0.000
289	A	726	GLY	0	0.049	0.026	26.654	0.000	0.000	0.000	0.000	0.000	0.000
290	A	727	ARG	1	0.811	0.913	27.419	0.069	0.069	0.000	0.000	0.000	0.000
291	A	728	GLY	0	0.060	0.028	29.829	0.001	0.001	0.000	0.000	0.000	0.000
292	A	729	MET	0	-0.062	-0.019	24.539	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	730	LEU	0	-0.031	0.015	27.287	0.001	0.001	0.000	0.000	0.000	0.000
294	A	731	GLN	0	0.023	0.013	26.894	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	732	VAL	0	-0.012	-0.017	24.958	0.006	0.006	0.000	0.000	0.000	0.000
296	A	733	ASP	-1	-0.857	-0.940	27.897	-0.118	-0.118	0.000	0.000	0.000	0.000
297	A	734	PHE	0	-0.053	-0.055	24.300	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	735	ALA	0	0.024	0.027	29.098	0.004	0.004	0.000	0.000	0.000	0.000
299	A	736	ASN	0	-0.008	-0.005	31.833	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	737	ARG	1	0.993	0.999	34.510	0.110	0.110	0.000	0.000	0.000	0.000
301	A	738	PHE	0	-0.052	-0.028	35.925	0.005	0.005	0.000	0.000	0.000	0.000
302	A	739	VAL	0	0.085	0.043	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	740	GLY	0	0.049	0.020	36.992	0.007	0.007	0.000	0.000	0.000	0.000
304	A	741	GLY	0	0.024	0.014	37.304	0.001	0.001	0.000	0.000	0.000	0.000
305	A	742	GLY	0	-0.037	-0.021	38.138	0.006	0.006	0.000	0.000	0.000	0.000
306	A	743	VAL	0	0.027	0.003	39.814	0.004	0.004	0.000	0.000	0.000	0.000
307	A	744	THR	0	0.008	0.018	41.389	0.002	0.002	0.000	0.000	0.000	0.000
308	A	745	GLY	0	0.020	-0.012	43.801	0.004	0.004	0.000	0.000	0.000	0.000
309	A	746	ALA	0	-0.062	-0.006	42.662	0.001	0.001	0.000	0.000	0.000	0.000
310	A	747	GLY	0	0.067	0.018	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	748	LEU	0	-0.044	-0.029	37.285	0.005	0.005	0.000	0.000	0.000	0.000
312	A	749	VAL	0	0.035	0.028	31.815	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	750	GLN	0	0.057	0.024	28.558	0.005	0.005	0.000	0.000	0.000	0.000
314	A	751	GLU	-1	-0.711	-0.828	31.610	-0.107	-0.107	0.000	0.000	0.000	0.000
315	A	752	GLU	-1	-0.850	-0.926	33.769	-0.099	-0.099	0.000	0.000	0.000	0.000
316	A	753	ILE	0	-0.017	-0.002	33.327	0.007	0.007	0.000	0.000	0.000	0.000
317	A	754	ARG	1	0.894	0.933	31.607	0.103	0.103	0.000	0.000	0.000	0.000
318	A	755	PHE	0	-0.016	-0.014	35.601	0.008	0.008	0.000	0.000	0.000	0.000
319	A	756	LEU	0	-0.025	-0.017	38.806	0.006	0.006	0.000	0.000	0.000	0.000
320	A	757	ILE	0	-0.019	0.002	34.875	0.005	0.005	0.000	0.000	0.000	0.000
321	A	758	ASN	0	0.024	0.031	36.618	0.000	0.000	0.000	0.000	0.000	0.000
322	A	759	PRO	0	0.057	0.026	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	760	GLU	-1	-0.809	-0.887	42.618	-0.054	-0.054	0.000	0.000	0.000	0.000
324	A	761	LEU	0	0.039	0.022	36.631	0.001	0.001	0.000	0.000	0.000	0.000
325	A	762	ILE	0	-0.017	-0.003	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	763	VAL	0	0.001	0.015	43.245	0.000	0.000	0.000	0.000	0.000	0.000
327	A	764	SER	0	-0.037	-0.019	41.158	0.000	0.000	0.000	0.000	0.000	0.000
328	A	765	ARG	1	0.792	0.870	40.896	0.079	0.079	0.000	0.000	0.000	0.000
329	A	766	LEU	0	-0.023	0.003	44.334	0.001	0.001	0.000	0.000	0.000	0.000
330	A	767	PHE	0	0.026	0.009	43.757	0.002	0.002	0.000	0.000	0.000	0.000
331	A	768	THR	0	-0.002	0.008	40.121	0.001	0.001	0.000	0.000	0.000	0.000
332	A	769	GLU	-1	-0.837	-0.882	43.181	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	770	VAL	0	-0.024	0.000	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	771	LEU	0	0.000	-0.004	34.603	0.002	0.002	0.000	0.000	0.000	0.000
335	A	772	ASP	-1	-0.827	-0.905	36.848	-0.108	-0.108	0.000	0.000	0.000	0.000
336	A	773	HIS	0	-0.030	-0.027	32.099	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	774	ASN	0	-0.019	-0.015	31.933	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	775	GLU	-1	-0.742	-0.854	33.721	-0.087	-0.087	0.000	0.000	0.000	0.000
339	A	776	CYS	0	-0.038	0.012	32.126	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	777	LEU	0	0.033	0.011	34.227	0.007	0.007	0.000	0.000	0.000	0.000
341	A	778	ILE	0	0.008	0.008	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	779	ILE	0	-0.018	-0.012	35.602	0.006	0.006	0.000	0.000	0.000	0.000
343	A	780	THR	0	-0.005	-0.010	36.338	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	781	GLY	0	0.042	0.014	38.105	0.004	0.004	0.000	0.000	0.000	0.000
345	A	782	THR	0	-0.064	-0.015	38.089	0.002	0.002	0.000	0.000	0.000	0.000
346	A	783	GLU	-1	-0.827	-0.906	39.043	-0.047	-0.047	0.000	0.000	0.000	0.000
347	A	784	GLN	0	-0.056	-0.034	35.775	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	785	TYR	0	0.005	-0.033	39.567	0.004	0.004	0.000	0.000	0.000	0.000
349	A	786	SER	0	-0.002	0.005	40.802	0.004	0.004	0.000	0.000	0.000	0.000
350	A	787	GLU	-1	-0.795	-0.869	37.336	-0.057	-0.057	0.000	0.000	0.000	0.000
351	A	788	TYR	0	-0.070	-0.043	32.327	0.002	0.002	0.000	0.000	0.000	0.000
352	A	789	THR	0	0.002	0.001	35.544	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	790	GLY	0	0.038	0.023	34.374	0.002	0.002	0.000	0.000	0.000	0.000
354	A	791	TYR	0	0.046	-0.004	29.467	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	792	ALA	0	0.024	0.014	33.990	0.002	0.002	0.000	0.000	0.000	0.000
356	A	793	GLU	-1	-0.911	-0.964	35.276	-0.093	-0.093	0.000	0.000	0.000	0.000
357	A	794	THR	0	0.023	-0.007	35.242	0.006	0.006	0.000	0.000	0.000	0.000
358	A	795	TYR	0	-0.077	-0.027	36.722	0.002	0.002	0.000	0.000	0.000	0.000
359	A	796	ARG	1	0.889	0.919	38.252	0.058	0.058	0.000	0.000	0.000	0.000
360	A	797	TRP	0	0.009	0.002	39.983	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	798	ALA	0	-0.051	-0.026	39.805	0.002	0.002	0.000	0.000	0.000	0.000
362	A	799	ARG	1	0.929	0.948	39.532	0.050	0.050	0.000	0.000	0.000	0.000
363	A	800	SER	0	0.003	0.002	42.642	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	801	HIS	0	-0.091	-0.058	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	802	GLU	-1	-0.824	-0.919	41.933	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	803	ASP	-1	-0.740	-0.839	38.665	-0.058	-0.058	0.000	0.000	0.000	0.000
367	A	804	GLY	0	0.026	0.015	39.164	0.003	0.003	0.000	0.000	0.000	0.000
368	A	805	SER	0	-0.115	-0.088	37.509	0.000	0.000	0.000	0.000	0.000	0.000
369	A	806	GLU	-1	-0.893	-0.936	37.254	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	807	LYS	1	0.789	0.854	40.042	0.040	0.040	0.000	0.000	0.000	0.000
371	A	808	ASP	-1	-0.700	-0.836	39.660	-0.046	-0.046	0.000	0.000	0.000	0.000
372	A	809	ASP	-1	-0.846	-0.928	41.565	-0.031	-0.031	0.000	0.000	0.000	0.000
373	A	810	TRP	0	-0.103	-0.050	42.872	0.000	0.000	0.000	0.000	0.000	0.000
374	A	811	GLN	0	-0.016	-0.034	44.882	0.000	0.000	0.000	0.000	0.000	0.000
375	A	812	ARG	1	0.861	0.922	39.348	0.054	0.054	0.000	0.000	0.000	0.000
376	A	813	CYS	0	-0.017	0.004	39.372	0.003	0.003	0.000	0.000	0.000	0.000
377	A	814	CYS	0	-0.033	-0.003	35.913	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	815	THR	0	-0.002	-0.005	34.197	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	816	GLU	-1	-0.817	-0.905	31.783	-0.088	-0.088	0.000	0.000	0.000	0.000
380	A	817	ILE	0	-0.009	-0.002	31.879	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	818	VAL	0	-0.034	-0.010	29.036	0.005	0.005	0.000	0.000	0.000	0.000
382	A	819	ALA	0	0.003	0.019	30.736	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	820	ILE	0	0.017	0.001	26.093	0.003	0.003	0.000	0.000	0.000	0.000
384	A	821	ASP	-1	-0.764	-0.842	29.469	-0.144	-0.144	0.000	0.000	0.000	0.000
385	A	822	ALA	0	0.007	0.016	26.173	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	823	LEU	0	-0.031	-0.029	27.193	0.014	0.014	0.000	0.000	0.000	0.000
387	A	824	HIS	0	-0.024	0.004	27.753	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	825	PHE	0	-0.013	-0.022	24.735	0.003	0.003	0.000	0.000	0.000	0.000
389	A	826	ARG	1	0.917	0.960	28.227	0.151	0.151	0.000	0.000	0.000	0.000
390	A	827	ARG	1	0.906	0.929	25.735	0.221	0.221	0.000	0.000	0.000	0.000
391	A	828	TYR	0	0.020	-0.008	17.365	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	829	LEU	0	0.122	0.039	19.940	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	830	ASP	-1	-0.844	-0.902	22.612	-0.211	-0.211	0.000	0.000	0.000	0.000
394	A	831	GLN	0	-0.059	-0.018	20.497	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	832	PHE	0	0.007	0.000	16.026	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	833	VAL	0	-0.016	0.003	20.466	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	834	PRO	0	0.044	0.018	22.131	0.002	0.002	0.000	0.000	0.000	0.000
398	A	835	GLU	-1	-0.837	-0.902	23.401	-0.175	-0.175	0.000	0.000	0.000	0.000
399	A	836	LYS	1	0.827	0.897	24.548	0.199	0.199	0.000	0.000	0.000	0.000
400	A	837	VAL	0	0.047	0.032	19.496	0.000	0.000	0.000	0.000	0.000	0.000
401	A	838	ARG	1	0.973	0.987	22.395	0.170	0.170	0.000	0.000	0.000	0.000
402	A	839	ARG	1	0.743	0.845	24.601	0.177	0.177	0.000	0.000	0.000	0.000
403	A	840	GLU	-1	-0.764	-0.880	23.015	-0.207	-0.207	0.000	0.000	0.000	0.000
404	A	841	LEU	0	-0.017	-0.003	19.448	0.003	0.003	0.000	0.000	0.000	0.000
405	A	842	ASN	0	0.019	0.013	23.378	0.005	0.005	0.000	0.000	0.000	0.000
406	A	843	LYS	1	0.741	0.863	27.059	0.147	0.147	0.000	0.000	0.000	0.000
407	A	844	ALA	0	0.013	0.001	23.776	0.010	0.010	0.000	0.000	0.000	0.000
408	A	845	TYR	0	0.007	-0.008	24.927	0.010	0.010	0.000	0.000	0.000	0.000
409	A	846	CYS	0	-0.066	-0.018	26.277	0.014	0.014	0.000	0.000	0.000	0.000
410	A	847	GLY	0	0.057	0.020	28.879	0.009	0.009	0.000	0.000	0.000	0.000
411	A	848	PHE	0	-0.025	-0.022	22.100	0.008	0.008	0.000	0.000	0.000	0.000
412	A	849	LEU	0	0.048	0.035	27.424	0.008	0.008	0.000	0.000	0.000	0.000
413	A	850	ARG	1	0.759	0.865	29.223	0.104	0.104	0.000	0.000	0.000	0.000
414	A	851	PRO	0	0.042	0.013	32.165	0.003	0.003	0.000	0.000	0.000	0.000
415	A	852	GLY	0	-0.009	0.005	33.920	0.003	0.003	0.000	0.000	0.000	0.000
416	A	853	VAL	0	-0.028	-0.014	32.201	0.004	0.004	0.000	0.000	0.000	0.000
417	A	854	PRO	0	0.041	0.027	31.598	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	855	PRO	0	0.074	0.035	26.215	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	856	GLU	-1	-0.897	-0.956	27.542	-0.045	-0.045	0.000	0.000	0.000	0.000
420	A	857	ASN	0	-0.080	-0.063	28.955	0.003	0.003	0.000	0.000	0.000	0.000
421	A	858	LEU	0	-0.040	-0.002	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	859	SER	0	-0.001	-0.012	27.454	0.000	0.000	0.000	0.000	0.000	0.000
423	A	860	ALA	0	-0.017	-0.004	22.590	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	861	VAL	0	0.004	0.000	22.489	0.005	0.005	0.000	0.000	0.000	0.000
425	A	862	ALA	0	-0.009	0.003	22.451	-0.012	-0.012	0.000	0.000	0.000	0.000
426	A	863	THR	0	0.016	-0.037	20.710	0.009	0.009	0.000	0.000	0.000	0.000
427	A	864	GLY	0	0.079	0.023	20.549	0.002	0.002	0.000	0.000	0.000	0.000
428	A	865	ASN	0	0.033	0.025	18.907	-0.034	-0.034	0.000	0.000	0.000	0.000
429	A	866	TRP	0	-0.018	-0.004	21.318	0.009	0.009	0.000	0.000	0.000	0.000
430	A	867	GLY	0	0.038	0.003	22.961	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	868	CYS	0	-0.098	-0.035	21.160	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	869	GLY	0	0.055	0.043	23.508	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	870	ALA	0	-0.006	-0.015	26.599	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	871	PHE	0	-0.035	-0.024	27.772	0.006	0.006	0.000	0.000	0.000	0.000
435	A	872	GLY	0	0.011	0.019	25.508	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	873	GLY	0	-0.004	0.009	22.763	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	874	ASP	-1	-0.802	-0.903	16.077	-0.556	-0.556	0.000	0.000	0.000	0.000
438	A	875	ALA	0	0.043	0.004	17.068	-0.014	-0.014	0.000	0.000	0.000	0.000
439	A	876	ARG	1	0.804	0.885	11.231	0.776	0.776	0.000	0.000	0.000	0.000
440	A	877	LEU	0	0.010	0.017	13.842	-0.041	-0.041	0.000	0.000	0.000	0.000
441	A	878	LYS	1	0.861	0.918	15.743	0.296	0.296	0.000	0.000	0.000	0.000
442	A	879	ALA	0	-0.008	0.008	14.400	0.036	0.036	0.000	0.000	0.000	0.000
443	A	880	LEU	0	0.020	0.010	11.196	0.029	0.029	0.000	0.000	0.000	0.000
444	A	881	ILE	0	-0.004	-0.008	14.651	0.052	0.052	0.000	0.000	0.000	0.000
445	A	882	GLN	0	0.021	0.018	18.204	0.062	0.062	0.000	0.000	0.000	0.000
446	A	883	LEU	0	0.013	0.011	12.758	0.029	0.029	0.000	0.000	0.000	0.000
447	A	884	LEU	0	0.000	0.001	15.079	0.038	0.038	0.000	0.000	0.000	0.000
448	A	885	ALA	0	-0.012	-0.007	18.046	0.032	0.032	0.000	0.000	0.000	0.000
449	A	886	ALA	0	0.009	-0.007	19.428	0.023	0.023	0.000	0.000	0.000	0.000
450	A	887	ALA	0	0.005	0.015	17.662	0.021	0.021	0.000	0.000	0.000	0.000
451	A	888	ALA	0	-0.030	-0.012	19.815	0.020	0.020	0.000	0.000	0.000	0.000
452	A	889	ALA	0	-0.045	-0.028	22.730	0.014	0.014	0.000	0.000	0.000	0.000
453	A	890	GLU	-1	-0.863	-0.904	22.705	-0.070	-0.070	0.000	0.000	0.000	0.000
454	A	891	ARG	1	0.860	0.931	22.532	0.117	0.117	0.000	0.000	0.000	0.000
455	A	892	ASP	-1	-0.770	-0.861	19.567	-0.101	-0.101	0.000	0.000	0.000	0.000
456	A	893	VAL	0	0.005	0.000	17.588	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	894	VAL	0	0.000	0.000	18.302	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	895	TYR	0	-0.039	-0.039	16.851	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	896	PHE	0	0.010	-0.001	18.491	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	897	THR	0	-0.044	-0.061	16.281	0.002	0.002	0.000	0.000	0.000	0.000
461	A	898	PHE	0	-0.064	-0.033	19.743	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	899	GLY	0	0.042	0.017	22.073	0.003	0.003	0.000	0.000	0.000	0.000
463	A	900	ASP	-1	-0.833	-0.896	16.989	-0.372	-0.372	0.000	0.000	0.000	0.000
464	A	901	SER	0	0.043	0.016	16.710	-0.042	-0.042	0.000	0.000	0.000	0.000
465	A	902	GLU	-1	-0.869	-0.926	12.632	-0.522	-0.522	0.000	0.000	0.000	0.000
466	A	903	LEU	0	-0.025	-0.005	12.230	-0.128	-0.128	0.000	0.000	0.000	0.000
467	A	904	MET	0	-0.052	0.002	12.713	-0.077	-0.077	0.000	0.000	0.000	0.000
468	A	905	ARG	1	0.947	0.979	10.079	0.311	0.311	0.000	0.000	0.000	0.000
469	A	906	ASP	-1	-0.796	-0.858	8.093	-1.501	-1.501	0.000	0.000	0.000	0.000
470	A	907	ILE	0	-0.027	-0.022	8.091	-0.318	-0.318	0.000	0.000	0.000	0.000
471	A	908	TYR	0	-0.002	-0.004	8.475	-0.032	-0.032	0.000	0.000	0.000	0.000
472	A	909	SER	0	-0.002	-0.018	4.358	0.162	0.236	-0.001	-0.004	-0.068	0.000
473	A	910	MET	0	-0.049	0.003	4.569	-0.695	-0.599	-0.001	-0.007	-0.088	0.000
474	A	911	HIS	0	0.005	-0.006	6.487	0.341	0.341	0.000	0.000	0.000	0.000
475	A	912	THR	0	0.010	0.000	5.609	0.288	0.288	0.000	0.000	0.000	0.000
476	A	913	PHE	0	0.002	0.021	2.635	-4.239	-0.827	2.032	-1.386	-4.058	0.013
477	A	914	LEU	0	0.014	-0.008	4.667	0.368	0.466	-0.001	-0.007	-0.090	0.000
478	A	915	THR	0	0.006	-0.006	8.317	0.086	0.086	0.000	0.000	0.000	0.000
479	A	916	GLU	-1	-0.907	-0.948	4.962	2.718	2.763	-0.001	0.000	-0.044	0.000
480	A	917	ARG	1	0.726	0.833	2.633	-2.813	-1.852	0.591	-0.366	-1.185	0.000
481	A	918	LYS	1	0.811	0.912	9.366	-0.353	-0.353	0.000	0.000	0.000	0.000
482	A	919	LEU	0	-0.032	-0.005	9.906	-0.059	-0.059	0.000	0.000	0.000	0.000
483	A	920	ASN	0	0.006	0.007	13.271	-0.044	-0.044	0.000	0.000	0.000	0.000
484	A	921	VAL	0	0.066	0.010	15.783	-0.037	-0.037	0.000	0.000	0.000	0.000
485	A	922	GLY	0	0.048	0.033	17.639	-0.033	-0.033	0.000	0.000	0.000	0.000
486	A	923	LYS	1	0.872	0.929	14.887	0.123	0.123	0.000	0.000	0.000	0.000
487	A	924	VAL	0	0.056	0.028	12.335	-0.050	-0.050	0.000	0.000	0.000	0.000
488	A	925	TYR	0	-0.031	-0.028	14.423	-0.058	-0.058	0.000	0.000	0.000	0.000
489	A	926	ARG	1	0.833	0.887	16.867	0.190	0.190	0.000	0.000	0.000	0.000
490	A	927	LEU	0	0.018	0.019	10.327	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	928	LEU	0	0.002	0.010	13.927	-0.048	-0.048	0.000	0.000	0.000	0.000
492	A	929	LEU	0	-0.037	-0.023	15.705	0.006	0.006	0.000	0.000	0.000	0.000
493	A	930	ARG	1	0.773	0.841	11.575	0.591	0.591	0.000	0.000	0.000	0.000
494	A	931	TYR	0	0.010	0.000	12.868	0.019	0.019	0.000	0.000	0.000	0.000
495	A	932	TYR	0	0.063	0.019	14.941	0.036	0.036	0.000	0.000	0.000	0.000
496	A	933	ARG	1	0.897	0.945	18.194	0.332	0.332	0.000	0.000	0.000	0.000
497	A	934	GLU	-1	-0.808	-0.869	14.041	-0.484	-0.484	0.000	0.000	0.000	0.000
498	A	935	GLU	-1	-0.816	-0.897	13.198	-0.604	-0.604	0.000	0.000	0.000	0.000
499	A	936	CYS	0	-0.107	-0.048	16.790	0.023	0.023	0.000	0.000	0.000	0.000
500	A	937	ARG	1	0.756	0.857	19.930	0.264	0.264	0.000	0.000	0.000	0.000
501	A	938	ASP	-1	-0.838	-0.896	21.973	-0.200	-0.200	0.000	0.000	0.000	0.000
502	A	939	CYS	0	0.005	0.033	20.050	0.005	0.005	0.000	0.000	0.000	0.000
503	A	940	SER	0	-0.036	-0.021	22.610	0.008	0.008	0.000	0.000	0.000	0.000
504	A	941	SER	0	0.024	-0.011	21.487	0.023	0.023	0.000	0.000	0.000	0.000
505	A	942	PRO	0	-0.044	-0.024	23.994	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	943	GLY	0	-0.016	-0.007	20.013	-0.015	-0.015	0.000	0.000	0.000	0.000
507	A	944	PRO	0	-0.006	0.001	16.084	0.035	0.035	0.000	0.000	0.000	0.000
508	A	945	ASP	-1	-0.886	-0.936	15.065	-0.321	-0.321	0.000	0.000	0.000	0.000
509	A	946	THR	0	0.012	0.009	9.544	-0.052	-0.052	0.000	0.000	0.000	0.000
510	A	947	LYS	1	0.850	0.936	11.256	0.653	0.653	0.000	0.000	0.000	0.000
511	A	948	LEU	0	0.036	0.010	10.441	-0.136	-0.136	0.000	0.000	0.000	0.000
512	A	949	TYR	0	-0.001	-0.029	6.964	-0.006	-0.006	0.000	0.000	0.000	0.000
513	A	950	PRO	0	0.041	0.012	5.249	-0.255	-0.255	0.000	0.000	0.000	0.000
514	A	951	PHE	0	0.027	0.028	5.899	-0.375	-0.375	0.000	0.000	0.000	0.000
515	A	952	ILE	0	-0.014	-0.014	7.231	0.034	0.034	0.000	0.000	0.000	0.000
516	A	953	TYR	0	0.016	-0.002	2.276	-4.368	-1.405	3.011	-1.410	-4.563	-0.004
517	A	954	HIS	0	0.026	0.014	4.007	-0.652	-0.099	0.006	-0.083	-0.476	0.000
518	A	955	ALA	0	-0.048	-0.029	4.870	0.305	0.383	-0.001	-0.003	-0.073	0.000
519	A	956	ALA	0	-0.063	-0.038	7.034	0.146	0.146	0.000	0.000	0.000	0.000
520	A	957	GLU	-1	-0.815	-0.868	2.970	-2.753	-0.549	0.513	-0.960	-1.757	-0.008
521	A	958	SER	0	-0.058	-0.013	5.811	0.190	0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:438:TYR)