FMO DATABASE

FMODB ID: J35R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11307675.752378
FMO2-HF: Nuclear repulsion	11095634.46272
FMO2-HF: Total energy	-212041.289658
FMO2-MP2: Total energy	-212655.54159

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.
-21.23	-4.311	12.299	-6.902	-22.315	0.007

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 : -0.001 / q_NPA : -0.011

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	-0.015	-0.008	2.399	-2.284	2.539	2.612	-1.938	-5.497	0.012
4	A	441	PRO	0	0.030	0.022	2.739	-1.746	-0.869	0.719	0.198	-1.794	0.006
5	A	442	ASN	0	-0.019	-0.007	5.842	-0.792	-0.792	0.000	0.000	0.000	0.000
6	A	443	LEU	0	-0.005	-0.004	7.249	0.062	0.062	0.000	0.000	0.000	0.000
7	A	444	PRO	0	-0.014	-0.015	10.553	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	445	PRO	0	-0.011	0.009	14.359	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	446	ASP	-1	-0.898	-0.956	16.305	0.018	0.018	0.000	0.000	0.000	0.000
10	A	447	LYS	1	0.826	0.928	15.608	0.003	0.003	0.000	0.000	0.000	0.000
11	A	448	LYS	1	0.836	0.897	16.865	0.040	0.040	0.000	0.000	0.000	0.000
12	A	449	TRP	0	0.073	0.032	16.684	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	450	LEU	0	-0.021	0.002	10.444	0.039	0.039	0.000	0.000	0.000	0.000
14	A	451	GLY	0	0.052	0.021	12.683	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	452	THR	0	-0.017	-0.012	13.517	0.036	0.036	0.000	0.000	0.000	0.000
16	A	453	PRO	0	0.035	0.027	16.787	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	454	ILE	0	0.034	0.027	20.011	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	455	GLU	-1	-0.864	-0.947	22.124	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	456	GLU	-1	-0.885	-0.957	20.861	0.001	0.001	0.000	0.000	0.000	0.000
20	A	457	MET	0	-0.064	0.001	18.245	0.000	0.000	0.000	0.000	0.000	0.000
21	A	458	ARG	1	0.873	0.955	22.952	0.074	0.074	0.000	0.000	0.000	0.000
22	A	459	LYS	1	0.838	0.905	25.722	0.046	0.046	0.000	0.000	0.000	0.000
23	A	460	MET	0	-0.001	0.012	29.179	0.007	0.007	0.000	0.000	0.000	0.000
24	A	461	PRO	0	0.047	0.003	32.800	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	462	ARG	1	0.926	0.961	32.633	0.022	0.022	0.000	0.000	0.000	0.000
26	A	463	CYS	0	-0.031	-0.004	30.153	0.002	0.002	0.000	0.000	0.000	0.000
27	A	464	GLY	0	0.041	0.030	32.179	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	465	VAL	0	-0.011	0.003	34.724	0.004	0.004	0.000	0.000	0.000	0.000
29	A	466	ARG	1	0.814	0.901	37.011	0.030	0.030	0.000	0.000	0.000	0.000
30	A	467	LEU	0	0.021	0.013	38.953	0.000	0.000	0.000	0.000	0.000	0.000
31	A	468	PRO	0	0.010	0.017	41.968	0.003	0.003	0.000	0.000	0.000	0.000
32	A	469	LEU	0	0.005	-0.007	45.116	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	470	LEU	0	-0.004	0.018	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	471	ARG	1	0.983	0.970	47.960	0.034	0.034	0.000	0.000	0.000	0.000
35	A	472	PRO	0	0.019	0.021	48.746	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	473	SER	0	-0.025	-0.028	47.245	0.001	0.001	0.000	0.000	0.000	0.000
37	A	474	ALA	0	0.013	-0.002	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	475	SER	0	0.026	0.025	44.680	0.000	0.000	0.000	0.000	0.000	0.000
39	A	476	HIS	0	-0.033	0.005	45.132	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	477	THR	0	0.053	0.036	47.039	0.002	0.002	0.000	0.000	0.000	0.000
41	A	478	VAL	0	0.024	0.005	48.115	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	479	THR	0	0.003	0.005	50.349	0.001	0.001	0.000	0.000	0.000	0.000
43	A	480	VAL	0	0.020	0.012	50.282	0.001	0.001	0.000	0.000	0.000	0.000
44	A	481	ARG	1	0.834	0.880	53.452	0.026	0.026	0.000	0.000	0.000	0.000
45	A	482	VAL	0	0.014	0.006	50.590	0.000	0.000	0.000	0.000	0.000	0.000
46	A	483	ASP	-1	-0.836	-0.890	53.052	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	484	LEU	0	-0.048	-0.023	55.713	0.001	0.001	0.000	0.000	0.000	0.000
48	A	485	LEU	0	-0.052	0.000	48.373	0.000	0.000	0.000	0.000	0.000	0.000
49	A	486	ARG	1	0.946	0.969	52.072	0.024	0.024	0.000	0.000	0.000	0.000
50	A	487	ALA	0	0.087	0.044	48.267	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	488	GLY	0	-0.032	-0.016	49.778	0.002	0.002	0.000	0.000	0.000	0.000
52	A	489	GLU	-1	-0.871	-0.934	51.302	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	490	VAL	0	0.012	0.006	52.519	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	491	PRO	0	-0.021	-0.018	50.291	0.001	0.001	0.000	0.000	0.000	0.000
55	A	492	LYS	1	0.888	0.960	53.445	0.027	0.027	0.000	0.000	0.000	0.000
56	A	493	PRO	0	0.035	0.028	55.604	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	494	PHE	0	-0.027	-0.006	55.592	0.002	0.002	0.000	0.000	0.000	0.000
58	A	495	PRO	0	0.020	0.013	56.335	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	496	THR	0	0.000	-0.006	59.888	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	497	HIS	0	0.027	0.021	62.441	0.000	0.000	0.000	0.000	0.000	0.000
61	A	498	TYR	0	-0.007	-0.030	59.144	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	499	LYS	1	0.896	0.957	60.098	0.034	0.034	0.000	0.000	0.000	0.000
63	A	500	ASP	-1	-0.738	-0.818	60.019	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	501	LEU	0	-0.031	-0.032	57.254	0.001	0.001	0.000	0.000	0.000	0.000
65	A	502	TRP	0	0.052	0.033	58.696	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	503	ASP	-1	-0.756	-0.859	56.182	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	504	ASN	0	0.000	-0.003	54.293	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	505	LYS	1	0.943	0.959	52.260	0.044	0.044	0.000	0.000	0.000	0.000
69	A	506	HIS	0	-0.017	-0.017	51.731	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	507	VAL	0	-0.003	-0.007	50.601	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	508	LYS	1	0.749	0.870	53.170	0.047	0.047	0.000	0.000	0.000	0.000
72	A	509	MET	0	0.037	0.020	55.495	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	510	PRO	0	-0.030	-0.010	56.422	0.001	0.001	0.000	0.000	0.000	0.000
74	A	511	CYS	0	0.012	0.012	59.374	0.001	0.001	0.000	0.000	0.000	0.000
75	A	512	SER	0	-0.047	-0.037	60.941	0.001	0.001	0.000	0.000	0.000	0.000
76	A	513	GLU	-1	-0.889	-0.950	62.727	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	514	GLN	0	-0.026	-0.020	63.626	0.000	0.000	0.000	0.000	0.000	0.000
78	A	515	ASN	0	-0.057	-0.036	61.158	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	516	LEU	0	0.018	0.017	63.584	0.001	0.001	0.000	0.000	0.000	0.000
80	A	517	TYR	0	-0.060	-0.029	65.406	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	518	PRO	0	-0.039	-0.027	67.591	0.001	0.001	0.000	0.000	0.000	0.000
82	A	519	VAL	0	-0.012	-0.008	70.621	0.000	0.000	0.000	0.000	0.000	0.000
83	A	520	GLU	-1	-0.915	-0.944	73.938	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	521	ASP	-1	-0.813	-0.906	77.174	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	522	GLU	-1	-0.965	-0.984	80.439	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	523	ASN	0	-0.104	-0.058	83.100	0.001	0.001	0.000	0.000	0.000	0.000
87	A	524	GLY	0	-0.001	0.010	79.777	0.000	0.000	0.000	0.000	0.000	0.000
88	A	525	GLU	-1	-0.923	-0.961	78.415	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	526	ARG	1	0.756	0.872	69.212	0.029	0.029	0.000	0.000	0.000	0.000
90	A	527	THR	0	0.078	0.044	75.653	0.000	0.000	0.000	0.000	0.000	0.000
91	A	528	ALA	0	-0.066	-0.045	71.050	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	529	GLY	0	0.065	0.043	71.024	0.001	0.001	0.000	0.000	0.000	0.000
93	A	530	SER	0	0.003	-0.028	68.072	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	531	ARG	1	0.823	0.886	62.138	0.036	0.036	0.000	0.000	0.000	0.000
95	A	532	TRP	0	0.016	0.025	60.252	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	533	GLU	-1	-0.749	-0.860	65.302	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	534	LEU	0	-0.035	0.009	66.452	0.000	0.000	0.000	0.000	0.000	0.000
98	A	535	ILE	0	-0.028	-0.026	61.268	0.000	0.000	0.000	0.000	0.000	0.000
99	A	536	GLN	0	0.023	0.004	64.401	0.000	0.000	0.000	0.000	0.000	0.000
100	A	537	THR	0	-0.029	-0.036	66.199	0.000	0.000	0.000	0.000	0.000	0.000
101	A	538	ALA	0	-0.063	-0.019	64.973	0.000	0.000	0.000	0.000	0.000	0.000
102	A	539	LEU	0	-0.020	-0.012	60.337	0.000	0.000	0.000	0.000	0.000	0.000
103	A	540	LEU	0	-0.029	0.003	64.188	0.000	0.000	0.000	0.000	0.000	0.000
104	A	541	ASN	0	-0.059	-0.036	66.127	0.002	0.002	0.000	0.000	0.000	0.000
105	A	542	LYS	1	0.887	0.954	65.288	0.025	0.025	0.000	0.000	0.000	0.000
106	A	543	PHE	0	0.012	-0.007	62.195	0.000	0.000	0.000	0.000	0.000	0.000
107	A	544	THR	0	0.000	0.000	64.764	0.000	0.000	0.000	0.000	0.000	0.000
108	A	545	ARG	1	0.858	0.908	61.995	0.029	0.029	0.000	0.000	0.000	0.000
109	A	546	PRO	0	0.049	0.036	58.788	0.000	0.000	0.000	0.000	0.000	0.000
110	A	547	GLN	0	-0.062	-0.049	60.630	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	548	ASN	0	0.066	0.035	62.997	0.000	0.000	0.000	0.000	0.000	0.000
112	A	549	LEU	0	0.047	0.032	57.026	0.000	0.000	0.000	0.000	0.000	0.000
113	A	550	LYS	1	0.894	0.967	59.882	0.036	0.036	0.000	0.000	0.000	0.000
114	A	551	ASP	-1	-0.833	-0.923	60.844	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	552	ALA	0	-0.038	0.002	62.707	0.001	0.001	0.000	0.000	0.000	0.000
116	A	553	ILE	0	0.035	0.013	56.739	0.000	0.000	0.000	0.000	0.000	0.000
117	A	554	LEU	0	-0.034	-0.025	60.310	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	555	LYS	1	0.878	0.943	62.558	0.029	0.029	0.000	0.000	0.000	0.000
119	A	556	TYR	0	0.039	0.015	59.038	0.001	0.001	0.000	0.000	0.000	0.000
120	A	557	ASN	0	-0.076	-0.040	58.215	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	558	VAL	0	0.117	0.070	61.427	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	559	ALA	0	0.011	0.013	61.720	0.000	0.000	0.000	0.000	0.000	0.000
123	A	560	TYR	0	-0.008	-0.019	56.252	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	561	SER	0	0.036	-0.001	59.730	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	562	LYS	1	0.914	0.954	61.825	0.033	0.033	0.000	0.000	0.000	0.000
126	A	563	LYS	1	0.866	0.934	56.859	0.041	0.041	0.000	0.000	0.000	0.000
127	A	564	TRP	0	0.002	0.011	54.647	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	565	ASP	-1	-0.735	-0.836	54.213	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	566	PHE	0	0.037	-0.011	55.074	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	567	THR	0	-0.010	-0.025	54.217	0.001	0.001	0.000	0.000	0.000	0.000
131	A	568	ALA	0	0.012	0.020	50.168	0.001	0.001	0.000	0.000	0.000	0.000
132	A	569	LEU	0	0.008	0.010	52.239	0.000	0.000	0.000	0.000	0.000	0.000
133	A	570	VAL	0	-0.019	-0.020	54.476	0.001	0.001	0.000	0.000	0.000	0.000
134	A	571	ASP	-1	-0.919	-0.964	51.625	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	572	PHE	0	0.046	-0.002	49.827	0.001	0.001	0.000	0.000	0.000	0.000
136	A	573	TRP	0	0.003	-0.009	53.115	0.000	0.000	0.000	0.000	0.000	0.000
137	A	574	ASP	-1	-0.814	-0.885	56.639	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	575	LYS	1	0.798	0.906	54.576	0.035	0.035	0.000	0.000	0.000	0.000
139	A	576	VAL	0	-0.066	-0.020	49.309	0.000	0.000	0.000	0.000	0.000	0.000
140	A	577	LEU	0	-0.023	0.007	52.019	0.000	0.000	0.000	0.000	0.000	0.000
141	A	578	GLU	-1	-0.923	-0.950	54.303	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	579	GLU	-1	-0.801	-0.909	57.130	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	580	ALA	0	0.023	0.019	58.726	0.000	0.000	0.000	0.000	0.000	0.000
144	A	581	GLU	-1	-0.881	-0.948	52.384	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	582	ALA	0	-0.003	-0.003	56.790	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	583	GLN	0	-0.040	-0.035	58.737	0.000	0.000	0.000	0.000	0.000	0.000
147	A	584	HIS	0	0.016	0.008	57.048	0.001	0.001	0.000	0.000	0.000	0.000
148	A	585	LEU	0	-0.044	-0.025	54.522	0.000	0.000	0.000	0.000	0.000	0.000
149	A	586	TYR	0	-0.053	-0.040	57.810	0.000	0.000	0.000	0.000	0.000	0.000
150	A	587	GLN	0	-0.065	-0.051	61.304	0.001	0.001	0.000	0.000	0.000	0.000
151	A	588	SER	0	-0.017	0.011	59.241	0.001	0.001	0.000	0.000	0.000	0.000
152	A	589	ILE	0	0.033	0.023	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	590	LEU	0	0.013	0.001	56.405	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	591	PRO	0	0.028	0.006	58.808	0.000	0.000	0.000	0.000	0.000	0.000
155	A	592	ASP	-1	-0.808	-0.880	58.120	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	593	MET	0	-0.035	-0.013	53.175	0.000	0.000	0.000	0.000	0.000	0.000
157	A	594	VAL	0	-0.005	-0.006	57.137	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	595	LYS	1	0.869	0.928	60.260	0.028	0.028	0.000	0.000	0.000	0.000
159	A	596	ILE	0	0.016	0.002	53.993	0.000	0.000	0.000	0.000	0.000	0.000
160	A	597	ALA	0	-0.015	0.007	57.052	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	598	LEU	0	0.029	0.005	57.964	0.000	0.000	0.000	0.000	0.000	0.000
162	A	599	CYS	0	-0.028	-0.005	59.577	0.001	0.001	0.000	0.000	0.000	0.000
163	A	600	LEU	0	0.018	0.010	54.981	0.000	0.000	0.000	0.000	0.000	0.000
164	A	601	PRO	0	0.005	-0.001	58.367	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	602	ASN	0	-0.027	-0.024	60.859	0.000	0.000	0.000	0.000	0.000	0.000
166	A	603	ILE	0	0.006	0.018	55.061	0.000	0.000	0.000	0.000	0.000	0.000
167	A	604	CYS	0	-0.031	-0.012	53.936	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	605	THR	0	-0.020	-0.019	56.043	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	606	GLN	0	-0.040	-0.037	53.392	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	607	PRO	0	-0.020	-0.008	54.880	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	608	ILE	0	0.038	0.028	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	609	PRO	0	-0.010	-0.003	48.551	0.000	0.000	0.000	0.000	0.000	0.000
173	A	610	LEU	0	-0.051	-0.032	48.003	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	611	LEU	0	0.025	0.022	41.797	0.000	0.000	0.000	0.000	0.000	0.000
175	A	612	LYS	1	0.892	0.933	43.570	0.054	0.054	0.000	0.000	0.000	0.000
176	A	613	GLN	0	-0.001	-0.008	40.427	0.000	0.000	0.000	0.000	0.000	0.000
177	A	614	LYS	1	0.840	0.894	39.739	0.089	0.089	0.000	0.000	0.000	0.000
178	A	615	MET	0	-0.060	-0.005	41.510	0.002	0.002	0.000	0.000	0.000	0.000
179	A	616	ASN	0	0.026	0.011	38.508	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	617	HIS	0	-0.005	0.001	41.332	0.003	0.003	0.000	0.000	0.000	0.000
181	A	618	SER	0	0.013	0.015	41.735	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	619	VAL	0	-0.033	-0.021	43.491	0.003	0.003	0.000	0.000	0.000	0.000
183	A	620	THR	0	-0.009	-0.007	44.400	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	621	MET	0	-0.013	0.003	46.105	0.002	0.002	0.000	0.000	0.000	0.000
185	A	622	SER	0	0.043	0.000	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	623	GLN	0	-0.006	-0.031	43.952	0.001	0.001	0.000	0.000	0.000	0.000
187	A	624	GLU	-1	-0.760	-0.851	48.004	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	625	GLN	0	-0.016	-0.019	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	626	ILE	0	-0.003	0.003	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	627	ALA	0	0.042	0.028	48.930	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	628	SER	0	-0.008	-0.012	50.690	0.000	0.000	0.000	0.000	0.000	0.000
192	A	629	LEU	0	-0.002	-0.010	50.074	0.000	0.000	0.000	0.000	0.000	0.000
193	A	630	LEU	0	0.002	-0.011	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	631	ALA	0	0.015	0.023	50.159	0.000	0.000	0.000	0.000	0.000	0.000
195	A	632	ASN	0	-0.067	-0.054	53.479	0.001	0.001	0.000	0.000	0.000	0.000
196	A	633	ALA	0	-0.019	-0.005	49.847	0.000	0.000	0.000	0.000	0.000	0.000
197	A	634	PHE	0	0.044	0.020	51.461	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	635	PHE	0	0.003	0.004	52.674	0.000	0.000	0.000	0.000	0.000	0.000
199	A	636	CYS	0	-0.094	-0.035	54.000	0.000	0.000	0.000	0.000	0.000	0.000
200	A	637	THR	0	0.032	0.013	55.011	0.001	0.001	0.000	0.000	0.000	0.000
201	A	638	PHE	0	0.018	0.024	52.015	0.001	0.001	0.000	0.000	0.000	0.000
202	A	639	PRO	0	0.049	0.038	55.488	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	640	ARG	1	0.887	0.927	55.575	0.039	0.039	0.000	0.000	0.000	0.000
204	A	641	ARG	1	0.810	0.895	47.169	0.057	0.057	0.000	0.000	0.000	0.000
205	A	642	ASN	0	0.028	0.036	51.712	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	643	ALA	0	-0.022	0.005	53.917	0.000	0.000	0.000	0.000	0.000	0.000
207	A	644	LYS	1	0.817	0.881	48.672	0.058	0.058	0.000	0.000	0.000	0.000
208	A	645	MET	0	0.025	0.020	52.095	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	646	LYS	1	0.971	0.978	52.240	0.054	0.054	0.000	0.000	0.000	0.000
210	A	647	SER	0	0.004	0.007	51.340	0.001	0.001	0.000	0.000	0.000	0.000
211	A	648	GLU	-1	-0.839	-0.917	52.747	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	649	TYR	0	0.020	0.005	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	650	SER	0	-0.035	-0.012	47.659	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	651	SER	0	-0.023	-0.020	45.119	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	652	TYR	0	-0.025	-0.042	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	653	PRO	0	0.026	0.030	41.358	0.000	0.000	0.000	0.000	0.000	0.000
217	A	654	ASP	-1	-0.827	-0.895	43.941	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	655	ILE	0	-0.013	-0.002	45.513	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	656	ASN	0	-0.006	-0.021	47.873	0.002	0.002	0.000	0.000	0.000	0.000
220	A	657	PHE	0	0.064	0.017	47.295	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	658	ASN	0	0.045	0.027	50.083	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	659	ARG	1	0.837	0.890	45.810	0.064	0.064	0.000	0.000	0.000	0.000
223	A	660	LEU	0	0.002	0.011	45.290	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	661	PHE	0	0.019	0.016	48.736	0.001	0.001	0.000	0.000	0.000	0.000
225	A	662	GLU	-1	-0.831	-0.872	48.622	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	663	GLY	0	-0.002	-0.006	49.748	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	664	ARG	1	0.902	0.911	49.530	0.048	0.048	0.000	0.000	0.000	0.000
228	A	665	SER	0	-0.011	0.012	43.701	0.000	0.000	0.000	0.000	0.000	0.000
229	A	666	SER	0	0.096	0.034	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	667	ARG	1	0.871	0.938	40.219	0.066	0.066	0.000	0.000	0.000	0.000
231	A	668	LYS	1	0.754	0.877	43.497	0.058	0.058	0.000	0.000	0.000	0.000
232	A	669	PRO	0	0.060	0.024	46.167	0.000	0.000	0.000	0.000	0.000	0.000
233	A	670	GLU	-1	-0.779	-0.861	42.758	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	671	LYS	1	0.786	0.893	41.069	0.073	0.073	0.000	0.000	0.000	0.000
235	A	672	LEU	0	-0.028	-0.011	44.336	0.001	0.001	0.000	0.000	0.000	0.000
236	A	673	LYS	1	0.903	0.953	45.394	0.049	0.049	0.000	0.000	0.000	0.000
237	A	674	THR	0	0.017	0.006	41.271	0.002	0.002	0.000	0.000	0.000	0.000
238	A	675	LEU	0	-0.024	-0.001	44.581	0.001	0.001	0.000	0.000	0.000	0.000
239	A	676	PHE	0	0.015	-0.006	46.850	0.002	0.002	0.000	0.000	0.000	0.000
240	A	677	CYS	0	-0.059	0.010	44.982	0.003	0.003	0.000	0.000	0.000	0.000
241	A	678	TYR	0	0.037	0.010	45.477	0.002	0.002	0.000	0.000	0.000	0.000
242	A	679	PHE	0	0.012	-0.018	47.340	0.001	0.001	0.000	0.000	0.000	0.000
243	A	680	ARG	1	0.833	0.919	50.933	0.032	0.032	0.000	0.000	0.000	0.000
244	A	681	ARG	1	0.790	0.911	44.178	0.043	0.043	0.000	0.000	0.000	0.000
245	A	682	VAL	0	-0.016	-0.009	48.588	0.001	0.001	0.000	0.000	0.000	0.000
246	A	683	THR	0	-0.105	-0.079	51.269	0.001	0.001	0.000	0.000	0.000	0.000
247	A	684	GLU	-1	-0.802	-0.875	53.943	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	685	LYS	1	0.933	0.966	49.815	0.032	0.032	0.000	0.000	0.000	0.000
249	A	686	LYS	1	0.826	0.908	52.145	0.031	0.031	0.000	0.000	0.000	0.000
250	A	687	PRO	0	-0.002	0.015	47.948	0.001	0.001	0.000	0.000	0.000	0.000
251	A	688	THR	0	-0.044	-0.033	48.800	0.000	0.000	0.000	0.000	0.000	0.000
252	A	689	GLY	0	0.065	0.040	45.740	0.001	0.001	0.000	0.000	0.000	0.000
253	A	690	LEU	0	-0.074	-0.036	45.428	0.000	0.000	0.000	0.000	0.000	0.000
254	A	691	VAL	0	-0.024	-0.015	40.905	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	692	THR	0	-0.014	-0.015	40.482	0.003	0.003	0.000	0.000	0.000	0.000
256	A	693	PHE	0	-0.008	-0.007	40.013	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	694	THR	0	0.031	-0.012	37.793	0.004	0.004	0.000	0.000	0.000	0.000
258	A	695	ARG	1	0.757	0.896	37.742	0.076	0.076	0.000	0.000	0.000	0.000
259	A	696	GLN	0	-0.060	-0.036	32.088	0.009	0.009	0.000	0.000	0.000	0.000
260	A	697	SER	0	-0.047	-0.057	35.485	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	698	LEU	0	0.043	0.040	30.820	0.005	0.005	0.000	0.000	0.000	0.000
262	A	699	GLU	-1	-0.948	-0.973	34.901	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	700	ASP	-1	-0.885	-0.933	34.095	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	701	PHE	0	-0.088	-0.062	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	702	PRO	0	0.002	0.003	25.532	0.003	0.003	0.000	0.000	0.000	0.000
266	A	703	GLU	-1	-0.778	-0.830	26.518	-0.131	-0.131	0.000	0.000	0.000	0.000
267	A	704	TRP	0	-0.005	-0.022	21.186	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	705	GLU	-1	-0.823	-0.902	21.614	-0.197	-0.197	0.000	0.000	0.000	0.000
269	A	706	ARG	1	0.769	0.832	22.253	0.112	0.112	0.000	0.000	0.000	0.000
270	A	707	CYS	0	-0.025	0.016	21.542	0.015	0.015	0.000	0.000	0.000	0.000
271	A	708	ASP	-1	-0.831	-0.925	20.838	-0.109	-0.109	0.000	0.000	0.000	0.000
272	A	709	LYS	1	0.889	0.950	20.527	0.101	0.101	0.000	0.000	0.000	0.000
273	A	710	PRO	0	0.010	0.003	16.800	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	711	LEU	0	0.006	-0.005	11.315	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	712	THR	0	-0.012	-0.001	15.413	0.023	0.023	0.000	0.000	0.000	0.000
276	A	713	ARG	1	0.790	0.879	15.370	0.030	0.030	0.000	0.000	0.000	0.000
277	A	714	LEU	0	0.006	0.009	11.636	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	715	HIS	0	-0.054	-0.017	15.076	0.016	0.016	0.000	0.000	0.000	0.000
279	A	716	VAL	0	0.003	-0.003	12.289	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	717	THR	0	0.018	-0.019	15.682	0.020	0.020	0.000	0.000	0.000	0.000
281	A	718	TYR	0	0.025	0.025	17.363	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	719	GLU	-1	-0.835	-0.911	19.528	-0.071	-0.071	0.000	0.000	0.000	0.000
283	A	720	GLY	0	0.028	0.011	22.849	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	721	THR	0	-0.052	-0.036	25.277	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	722	ILE	0	0.021	0.016	24.446	0.005	0.005	0.000	0.000	0.000	0.000
286	A	723	GLU	-1	-0.796	-0.899	26.890	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	724	GLY	0	-0.002	0.012	29.602	0.009	0.009	0.000	0.000	0.000	0.000
288	A	725	ASN	0	0.011	-0.002	25.277	0.004	0.004	0.000	0.000	0.000	0.000
289	A	726	GLY	0	0.069	0.029	26.236	0.000	0.000	0.000	0.000	0.000	0.000
290	A	727	ARG	1	0.767	0.878	26.959	0.067	0.067	0.000	0.000	0.000	0.000
291	A	728	GLY	0	0.062	0.039	29.633	0.002	0.002	0.000	0.000	0.000	0.000
292	A	729	MET	0	-0.067	-0.021	24.437	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	730	LEU	0	-0.038	0.000	26.716	0.002	0.002	0.000	0.000	0.000	0.000
294	A	731	GLN	0	-0.015	-0.001	26.591	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	732	VAL	0	0.008	-0.009	24.515	0.005	0.005	0.000	0.000	0.000	0.000
296	A	733	ASP	-1	-0.816	-0.909	27.443	-0.115	-0.115	0.000	0.000	0.000	0.000
297	A	734	PHE	0	-0.046	-0.036	23.797	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	735	ALA	0	-0.007	-0.001	28.586	0.002	0.002	0.000	0.000	0.000	0.000
299	A	736	ASN	0	0.021	0.004	31.372	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	737	ARG	1	0.954	0.980	34.146	0.106	0.106	0.000	0.000	0.000	0.000
301	A	738	PHE	0	-0.056	-0.040	35.691	0.006	0.006	0.000	0.000	0.000	0.000
302	A	739	VAL	0	0.055	0.030	35.780	0.001	0.001	0.000	0.000	0.000	0.000
303	A	740	GLY	0	0.071	0.035	36.539	0.007	0.007	0.000	0.000	0.000	0.000
304	A	741	GLY	0	0.008	0.011	36.914	0.003	0.003	0.000	0.000	0.000	0.000
305	A	742	GLY	0	-0.026	-0.019	37.667	0.005	0.005	0.000	0.000	0.000	0.000
306	A	743	VAL	0	-0.001	-0.006	39.682	0.004	0.004	0.000	0.000	0.000	0.000
307	A	744	THR	0	-0.015	-0.005	41.213	0.002	0.002	0.000	0.000	0.000	0.000
308	A	745	GLY	0	0.011	-0.014	43.646	0.004	0.004	0.000	0.000	0.000	0.000
309	A	746	ALA	0	-0.063	-0.013	42.621	0.000	0.000	0.000	0.000	0.000	0.000
310	A	747	GLY	0	0.059	0.023	38.527	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	748	LEU	0	-0.056	-0.035	36.923	0.005	0.005	0.000	0.000	0.000	0.000
312	A	749	VAL	0	0.042	0.032	31.579	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	750	GLN	0	0.028	-0.002	28.287	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	751	GLU	-1	-0.730	-0.835	31.362	-0.105	-0.105	0.000	0.000	0.000	0.000
315	A	752	GLU	-1	-0.816	-0.914	33.516	-0.095	-0.095	0.000	0.000	0.000	0.000
316	A	753	ILE	0	-0.012	-0.002	33.022	0.007	0.007	0.000	0.000	0.000	0.000
317	A	754	ARG	1	0.855	0.917	31.117	0.100	0.100	0.000	0.000	0.000	0.000
318	A	755	PHE	0	0.011	-0.009	34.918	0.007	0.007	0.000	0.000	0.000	0.000
319	A	756	LEU	0	-0.045	-0.019	38.245	0.005	0.005	0.000	0.000	0.000	0.000
320	A	757	ILE	0	-0.002	0.006	34.139	0.005	0.005	0.000	0.000	0.000	0.000
321	A	758	ASN	0	0.004	0.006	35.972	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	759	PRO	0	0.059	0.030	39.246	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	760	GLU	-1	-0.809	-0.891	42.030	-0.052	-0.052	0.000	0.000	0.000	0.000
324	A	761	LEU	0	0.033	0.022	36.052	0.001	0.001	0.000	0.000	0.000	0.000
325	A	762	ILE	0	-0.018	0.000	40.409	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	763	VAL	0	-0.005	0.001	42.798	0.000	0.000	0.000	0.000	0.000	0.000
327	A	764	SER	0	0.007	0.006	40.900	0.000	0.000	0.000	0.000	0.000	0.000
328	A	765	ARG	1	0.798	0.887	40.277	0.078	0.078	0.000	0.000	0.000	0.000
329	A	766	LEU	0	-0.031	-0.002	44.043	0.001	0.001	0.000	0.000	0.000	0.000
330	A	767	PHE	0	0.012	0.000	43.390	0.002	0.002	0.000	0.000	0.000	0.000
331	A	768	THR	0	-0.013	-0.008	39.761	0.000	0.000	0.000	0.000	0.000	0.000
332	A	769	GLU	-1	-0.840	-0.868	43.104	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	770	VAL	0	-0.040	-0.019	38.846	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	771	LEU	0	-0.008	0.005	34.256	0.002	0.002	0.000	0.000	0.000	0.000
335	A	772	ASP	-1	-0.810	-0.887	36.588	-0.105	-0.105	0.000	0.000	0.000	0.000
336	A	773	HIS	0	0.005	-0.013	31.819	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	774	ASN	0	-0.024	-0.017	31.537	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	775	GLU	-1	-0.720	-0.832	33.533	-0.085	-0.085	0.000	0.000	0.000	0.000
339	A	776	CYS	0	-0.026	0.014	31.826	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	777	LEU	0	0.018	0.004	33.928	0.007	0.007	0.000	0.000	0.000	0.000
341	A	778	ILE	0	0.033	0.019	32.908	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	779	ILE	0	-0.039	-0.024	35.117	0.006	0.006	0.000	0.000	0.000	0.000
343	A	780	THR	0	0.004	-0.004	35.675	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	781	GLY	0	0.039	0.014	37.604	0.004	0.004	0.000	0.000	0.000	0.000
345	A	782	THR	0	-0.052	-0.013	37.664	0.002	0.002	0.000	0.000	0.000	0.000
346	A	783	GLU	-1	-0.779	-0.864	38.397	-0.046	-0.046	0.000	0.000	0.000	0.000
347	A	784	GLN	0	-0.038	-0.030	35.542	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	785	TYR	0	0.004	-0.030	39.426	0.004	0.004	0.000	0.000	0.000	0.000
349	A	786	SER	0	-0.030	-0.032	40.406	0.003	0.003	0.000	0.000	0.000	0.000
350	A	787	GLU	-1	-0.802	-0.858	36.898	-0.055	-0.055	0.000	0.000	0.000	0.000
351	A	788	TYR	0	-0.056	-0.046	31.580	0.002	0.002	0.000	0.000	0.000	0.000
352	A	789	THR	0	-0.001	0.003	35.199	0.000	0.000	0.000	0.000	0.000	0.000
353	A	790	GLY	0	0.044	0.025	34.138	0.002	0.002	0.000	0.000	0.000	0.000
354	A	791	TYR	0	0.031	-0.004	29.403	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	792	ALA	0	0.018	0.007	33.811	0.003	0.003	0.000	0.000	0.000	0.000
356	A	793	GLU	-1	-0.874	-0.929	34.657	-0.091	-0.091	0.000	0.000	0.000	0.000
357	A	794	THR	0	0.006	-0.028	34.955	0.006	0.006	0.000	0.000	0.000	0.000
358	A	795	TYR	0	-0.063	-0.007	36.532	0.003	0.003	0.000	0.000	0.000	0.000
359	A	796	ARG	1	0.905	0.936	37.998	0.056	0.056	0.000	0.000	0.000	0.000
360	A	797	TRP	0	-0.001	-0.012	39.555	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	798	ALA	0	-0.044	-0.023	39.547	0.002	0.002	0.000	0.000	0.000	0.000
362	A	799	ARG	1	0.893	0.933	38.869	0.048	0.048	0.000	0.000	0.000	0.000
363	A	800	SER	0	0.024	-0.013	42.408	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	801	HIS	0	-0.096	-0.051	36.982	0.000	0.000	0.000	0.000	0.000	0.000
365	A	802	GLU	-1	-0.795	-0.891	41.677	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	803	ASP	-1	-0.745	-0.833	38.315	-0.056	-0.056	0.000	0.000	0.000	0.000
367	A	804	GLY	0	0.029	0.020	38.811	0.002	0.002	0.000	0.000	0.000	0.000
368	A	805	SER	0	-0.104	-0.079	37.118	0.000	0.000	0.000	0.000	0.000	0.000
369	A	806	GLU	-1	-0.887	-0.945	36.783	-0.034	-0.034	0.000	0.000	0.000	0.000
370	A	807	LYS	1	0.812	0.880	39.463	0.038	0.038	0.000	0.000	0.000	0.000
371	A	808	ASP	-1	-0.712	-0.842	39.626	-0.045	-0.045	0.000	0.000	0.000	0.000
372	A	809	ASP	-1	-0.823	-0.912	41.587	-0.031	-0.031	0.000	0.000	0.000	0.000
373	A	810	TRP	0	-0.102	-0.055	42.820	0.000	0.000	0.000	0.000	0.000	0.000
374	A	811	GLN	0	-0.019	-0.042	44.563	0.000	0.000	0.000	0.000	0.000	0.000
375	A	812	ARG	1	0.841	0.914	39.056	0.052	0.052	0.000	0.000	0.000	0.000
376	A	813	CYS	0	-0.026	0.006	38.736	0.003	0.003	0.000	0.000	0.000	0.000
377	A	814	CYS	0	-0.030	-0.007	35.268	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	815	THR	0	-0.028	-0.026	33.773	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	816	GLU	-1	-0.731	-0.853	30.943	-0.089	-0.089	0.000	0.000	0.000	0.000
380	A	817	ILE	0	-0.001	0.001	31.479	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	818	VAL	0	-0.038	-0.015	28.829	0.005	0.005	0.000	0.000	0.000	0.000
382	A	819	ALA	0	0.006	0.017	30.386	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	820	ILE	0	0.012	-0.005	25.785	0.004	0.004	0.000	0.000	0.000	0.000
384	A	821	ASP	-1	-0.776	-0.851	29.065	-0.141	-0.141	0.000	0.000	0.000	0.000
385	A	822	ALA	0	0.013	0.019	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	823	LEU	0	-0.028	-0.029	26.808	0.014	0.014	0.000	0.000	0.000	0.000
387	A	824	HIS	0	-0.027	0.004	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	825	PHE	0	-0.013	-0.014	24.432	0.003	0.003	0.000	0.000	0.000	0.000
389	A	826	ARG	1	0.895	0.950	28.069	0.148	0.148	0.000	0.000	0.000	0.000
390	A	827	ARG	1	0.905	0.926	25.317	0.214	0.214	0.000	0.000	0.000	0.000
391	A	828	TYR	0	0.013	-0.009	16.827	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	829	LEU	0	0.116	0.033	19.897	-0.019	-0.019	0.000	0.000	0.000	0.000
393	A	830	ASP	-1	-0.844	-0.900	22.324	-0.201	-0.201	0.000	0.000	0.000	0.000
394	A	831	GLN	0	-0.048	-0.020	20.263	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	832	PHE	0	0.010	-0.001	15.715	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	833	VAL	0	-0.002	0.013	20.294	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	834	PRO	0	0.035	0.010	21.764	0.005	0.005	0.000	0.000	0.000	0.000
398	A	835	GLU	-1	-0.849	-0.903	23.245	-0.169	-0.169	0.000	0.000	0.000	0.000
399	A	836	LYS	1	0.819	0.900	24.275	0.192	0.192	0.000	0.000	0.000	0.000
400	A	837	VAL	0	0.033	0.024	19.245	0.001	0.001	0.000	0.000	0.000	0.000
401	A	838	ARG	1	0.992	0.995	22.075	0.163	0.163	0.000	0.000	0.000	0.000
402	A	839	ARG	1	0.747	0.854	24.332	0.172	0.172	0.000	0.000	0.000	0.000
403	A	840	GLU	-1	-0.761	-0.880	22.829	-0.199	-0.199	0.000	0.000	0.000	0.000
404	A	841	LEU	0	-0.021	-0.003	19.256	0.002	0.002	0.000	0.000	0.000	0.000
405	A	842	ASN	0	0.019	0.018	23.242	0.005	0.005	0.000	0.000	0.000	0.000
406	A	843	LYS	1	0.723	0.842	26.938	0.143	0.143	0.000	0.000	0.000	0.000
407	A	844	ALA	0	0.023	0.009	23.386	0.010	0.010	0.000	0.000	0.000	0.000
408	A	845	TYR	0	-0.004	-0.010	24.728	0.010	0.010	0.000	0.000	0.000	0.000
409	A	846	CYS	0	-0.076	-0.030	25.993	0.013	0.013	0.000	0.000	0.000	0.000
410	A	847	GLY	0	0.058	0.026	28.438	0.009	0.009	0.000	0.000	0.000	0.000
411	A	848	PHE	0	-0.011	-0.018	21.717	0.007	0.007	0.000	0.000	0.000	0.000
412	A	849	LEU	0	0.045	0.028	27.091	0.009	0.009	0.000	0.000	0.000	0.000
413	A	850	ARG	1	0.777	0.876	28.860	0.103	0.103	0.000	0.000	0.000	0.000
414	A	851	PRO	0	0.037	0.011	31.985	0.003	0.003	0.000	0.000	0.000	0.000
415	A	852	GLY	0	-0.008	0.008	33.744	0.003	0.003	0.000	0.000	0.000	0.000
416	A	853	VAL	0	-0.033	-0.011	32.127	0.005	0.005	0.000	0.000	0.000	0.000
417	A	854	PRO	0	0.048	0.024	31.451	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	855	PRO	0	0.062	0.032	25.808	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	856	GLU	-1	-0.902	-0.962	27.132	-0.047	-0.047	0.000	0.000	0.000	0.000
420	A	857	ASN	0	-0.043	-0.049	28.521	0.004	0.004	0.000	0.000	0.000	0.000
421	A	858	LEU	0	-0.035	0.007	27.163	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	859	SER	0	0.011	0.002	27.344	0.000	0.000	0.000	0.000	0.000	0.000
423	A	860	ALA	0	-0.018	-0.007	22.441	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	861	VAL	0	-0.018	-0.007	22.022	0.005	0.005	0.000	0.000	0.000	0.000
425	A	862	ALA	0	0.001	0.012	21.993	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	863	THR	0	0.022	-0.025	20.312	0.009	0.009	0.000	0.000	0.000	0.000
427	A	864	GLY	0	0.094	0.034	20.126	0.000	0.000	0.000	0.000	0.000	0.000
428	A	865	ASN	0	0.042	0.039	18.702	-0.030	-0.030	0.000	0.000	0.000	0.000
429	A	866	TRP	0	-0.019	-0.020	20.964	0.004	0.004	0.000	0.000	0.000	0.000
430	A	867	GLY	0	0.045	0.007	23.022	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	868	CYS	0	-0.118	-0.029	20.696	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	869	GLY	0	0.057	0.026	22.916	0.001	0.001	0.000	0.000	0.000	0.000
433	A	870	ALA	0	-0.022	-0.018	26.140	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	871	PHE	0	-0.029	-0.012	27.372	0.006	0.006	0.000	0.000	0.000	0.000
435	A	872	GLY	0	0.036	0.022	25.082	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	873	GLY	0	-0.025	-0.002	22.230	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	874	ASP	-1	-0.770	-0.879	15.663	-0.551	-0.551	0.000	0.000	0.000	0.000
438	A	875	ALA	0	0.042	0.000	16.816	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	876	ARG	1	0.789	0.873	10.581	0.803	0.803	0.000	0.000	0.000	0.000
440	A	877	LEU	0	-0.003	0.008	13.302	-0.046	-0.046	0.000	0.000	0.000	0.000
441	A	878	LYS	1	0.853	0.917	15.432	0.280	0.280	0.000	0.000	0.000	0.000
442	A	879	ALA	0	0.008	0.020	14.048	0.040	0.040	0.000	0.000	0.000	0.000
443	A	880	LEU	0	0.017	0.013	10.904	0.034	0.034	0.000	0.000	0.000	0.000
444	A	881	ILE	0	-0.005	-0.012	14.336	0.051	0.051	0.000	0.000	0.000	0.000
445	A	882	GLN	0	-0.002	0.001	17.969	0.062	0.062	0.000	0.000	0.000	0.000
446	A	883	LEU	0	0.025	0.014	12.337	0.028	0.028	0.000	0.000	0.000	0.000
447	A	884	LEU	0	-0.011	-0.003	14.730	0.040	0.040	0.000	0.000	0.000	0.000
448	A	885	ALA	0	0.008	0.000	17.740	0.030	0.030	0.000	0.000	0.000	0.000
449	A	886	ALA	0	-0.004	-0.007	19.337	0.023	0.023	0.000	0.000	0.000	0.000
450	A	887	ALA	0	0.001	0.007	17.421	0.020	0.020	0.000	0.000	0.000	0.000
451	A	888	ALA	0	-0.018	-0.015	19.577	0.020	0.020	0.000	0.000	0.000	0.000
452	A	889	ALA	0	-0.060	-0.028	22.392	0.014	0.014	0.000	0.000	0.000	0.000
453	A	890	GLU	-1	-0.860	-0.910	22.400	-0.072	-0.072	0.000	0.000	0.000	0.000
454	A	891	ARG	1	0.779	0.884	22.762	0.114	0.114	0.000	0.000	0.000	0.000
455	A	892	ASP	-1	-0.770	-0.866	19.581	-0.096	-0.096	0.000	0.000	0.000	0.000
456	A	893	VAL	0	-0.011	-0.009	17.265	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	894	VAL	0	0.009	-0.002	18.302	0.001	0.001	0.000	0.000	0.000	0.000
458	A	895	TYR	0	-0.030	-0.027	16.496	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	896	PHE	0	0.014	-0.001	18.164	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	897	THR	0	-0.054	-0.064	15.789	0.002	0.002	0.000	0.000	0.000	0.000
461	A	898	PHE	0	-0.056	-0.032	19.268	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	899	GLY	0	0.067	0.047	21.431	0.010	0.010	0.000	0.000	0.000	0.000
463	A	900	ASP	-1	-0.832	-0.914	16.343	-0.380	-0.380	0.000	0.000	0.000	0.000
464	A	901	SER	0	0.049	0.021	16.294	-0.046	-0.046	0.000	0.000	0.000	0.000
465	A	902	GLU	-1	-0.887	-0.927	12.048	-0.512	-0.512	0.000	0.000	0.000	0.000
466	A	903	LEU	0	-0.013	-0.007	11.741	-0.134	-0.134	0.000	0.000	0.000	0.000
467	A	904	MET	0	-0.053	0.006	12.380	-0.071	-0.071	0.000	0.000	0.000	0.000
468	A	905	ARG	1	0.948	0.980	9.632	0.301	0.301	0.000	0.000	0.000	0.000
469	A	906	ASP	-1	-0.785	-0.864	7.560	-1.675	-1.675	0.000	0.000	0.000	0.000
470	A	907	ILE	0	-0.027	-0.016	7.801	-0.330	-0.330	0.000	0.000	0.000	0.000
471	A	908	TYR	0	0.007	0.007	8.318	-0.031	-0.031	0.000	0.000	0.000	0.000
472	A	909	SER	0	-0.003	-0.010	3.890	0.229	0.355	-0.001	-0.015	-0.111	0.000
473	A	910	MET	0	-0.033	0.003	4.176	-0.867	-0.718	-0.001	-0.032	-0.116	0.000
474	A	911	HIS	0	0.004	-0.009	6.334	0.376	0.376	0.000	0.000	0.000	0.000
475	A	912	THR	0	0.004	0.007	5.293	0.273	0.273	0.000	0.000	0.000	0.000
476	A	913	PHE	0	-0.007	0.013	2.700	-4.089	-0.622	2.383	-1.460	-4.389	0.012
477	A	914	LEU	0	0.014	-0.005	4.649	0.258	0.364	-0.001	-0.008	-0.097	0.000
478	A	915	THR	0	0.000	-0.007	8.316	0.074	0.074	0.000	0.000	0.000	0.000
479	A	916	GLU	-1	-0.890	-0.938	4.823	2.781	2.869	-0.001	-0.002	-0.085	0.000
480	A	917	ARG	1	0.734	0.826	2.658	-2.002	-0.996	0.442	-0.349	-1.099	0.000
481	A	918	LYS	1	0.809	0.902	9.420	-0.289	-0.289	0.000	0.000	0.000	0.000
482	A	919	LEU	0	-0.026	-0.010	9.376	-0.053	-0.053	0.000	0.000	0.000	0.000
483	A	920	ASN	0	-0.008	-0.008	12.951	-0.044	-0.044	0.000	0.000	0.000	0.000
484	A	921	VAL	0	0.046	0.016	16.024	-0.030	-0.030	0.000	0.000	0.000	0.000
485	A	922	GLY	0	0.056	0.032	17.226	-0.033	-0.033	0.000	0.000	0.000	0.000
486	A	923	LYS	1	0.823	0.906	14.503	0.126	0.126	0.000	0.000	0.000	0.000
487	A	924	VAL	0	0.060	0.029	11.848	-0.044	-0.044	0.000	0.000	0.000	0.000
488	A	925	TYR	0	-0.023	-0.032	14.073	-0.056	-0.056	0.000	0.000	0.000	0.000
489	A	926	ARG	1	0.859	0.907	16.548	0.185	0.185	0.000	0.000	0.000	0.000
490	A	927	LEU	0	0.007	0.014	10.162	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	928	LEU	0	0.002	0.005	13.521	-0.052	-0.052	0.000	0.000	0.000	0.000
492	A	929	LEU	0	-0.042	-0.025	15.448	0.010	0.010	0.000	0.000	0.000	0.000
493	A	930	ARG	1	0.793	0.886	11.066	0.569	0.569	0.000	0.000	0.000	0.000
494	A	931	TYR	0	0.030	-0.005	12.546	0.022	0.022	0.000	0.000	0.000	0.000
495	A	932	TYR	0	0.059	0.012	14.626	0.036	0.036	0.000	0.000	0.000	0.000
496	A	933	ARG	1	0.853	0.919	17.244	0.329	0.329	0.000	0.000	0.000	0.000
497	A	934	GLU	-1	-0.800	-0.884	14.338	-0.410	-0.410	0.000	0.000	0.000	0.000
498	A	935	GLU	-1	-0.812	-0.890	12.731	-0.589	-0.589	0.000	0.000	0.000	0.000
499	A	936	CYS	0	-0.079	-0.036	16.538	0.023	0.023	0.000	0.000	0.000	0.000
500	A	937	ARG	1	0.725	0.835	19.612	0.253	0.253	0.000	0.000	0.000	0.000
501	A	938	ASP	-1	-0.788	-0.858	22.006	-0.192	-0.192	0.000	0.000	0.000	0.000
502	A	939	CYS	0	-0.020	0.023	19.918	0.011	0.011	0.000	0.000	0.000	0.000
503	A	940	SER	0	-0.005	-0.001	22.411	0.005	0.005	0.000	0.000	0.000	0.000
504	A	941	SER	0	0.018	-0.008	21.508	0.021	0.021	0.000	0.000	0.000	0.000
505	A	942	PRO	0	-0.043	-0.034	23.957	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	943	GLY	0	-0.050	-0.032	20.100	-0.011	-0.011	0.000	0.000	0.000	0.000
507	A	944	PRO	0	-0.016	-0.006	15.965	0.030	0.030	0.000	0.000	0.000	0.000
508	A	945	ASP	-1	-0.886	-0.931	15.124	-0.321	-0.321	0.000	0.000	0.000	0.000
509	A	946	THR	0	0.001	0.016	9.328	-0.065	-0.065	0.000	0.000	0.000	0.000
510	A	947	LYS	1	0.846	0.929	10.987	0.641	0.641	0.000	0.000	0.000	0.000
511	A	948	LEU	0	0.027	0.007	9.735	-0.171	-0.171	0.000	0.000	0.000	0.000
512	A	949	TYR	0	-0.001	-0.025	6.483	0.016	0.016	0.000	0.000	0.000	0.000
513	A	950	PRO	0	0.041	0.010	4.981	-0.217	-0.217	0.000	0.000	0.000	0.000
514	A	951	PHE	0	0.019	0.017	5.549	-0.372	-0.372	0.000	0.000	0.000	0.000
515	A	952	ILE	0	-0.019	-0.020	7.339	0.020	0.020	0.000	0.000	0.000	0.000
516	A	953	TYR	0	0.014	-0.004	2.296	-4.864	-1.910	4.381	-1.674	-5.660	-0.006
517	A	954	HIS	0	0.054	0.025	3.918	-0.761	-0.172	0.009	-0.082	-0.516	0.000
518	A	955	ALA	0	-0.053	-0.032	4.781	0.268	0.348	-0.001	-0.004	-0.075	0.000
519	A	956	ALA	0	-0.036	-0.030	6.590	0.188	0.188	0.000	0.000	0.000	0.000
520	A	957	GLU	-1	-0.804	-0.860	2.537	-5.733	-3.115	1.759	-1.534	-2.843	-0.017
521	A	958	SER	0	-0.079	-0.023	5.165	0.143	0.179	-0.001	-0.002	-0.033	0.000

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