FMO DATABASE

FMODB ID: 82Y6Y

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11278916.25498
FMO2-HF: Nuclear repulsion	11066878.485375
FMO2-HF: Total energy	-212037.769605
FMO2-MP2: Total energy	-212651.904463

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.
-18.532	-4.135	6.133	-4.44	-16.088	0.014

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 : 0.005 / q_NPA : -0.008

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	-0.006	-0.012	2.370	-1.896	2.319	2.761	-1.873	-5.104	0.008
4	A	441	PRO	0	0.026	0.016	2.789	-2.066	-1.674	0.592	0.724	-1.707	0.007
5	A	442	ASN	0	-0.005	0.004	6.041	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	443	LEU	0	-0.017	-0.011	7.799	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	444	PRO	0	-0.005	-0.018	11.097	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	445	PRO	0	0.004	0.014	14.856	0.012	0.012	0.000	0.000	0.000	0.000
9	A	446	ASP	-1	-0.919	-0.958	16.803	0.193	0.193	0.000	0.000	0.000	0.000
10	A	447	LYS	1	0.828	0.923	16.008	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	448	LYS	1	0.926	0.956	17.865	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	449	TRP	0	0.072	0.034	17.895	0.005	0.005	0.000	0.000	0.000	0.000
13	A	450	LEU	0	-0.005	0.014	11.706	0.007	0.007	0.000	0.000	0.000	0.000
14	A	451	GLY	0	0.046	0.019	13.605	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	452	THR	0	-0.027	-0.020	14.542	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	453	PRO	0	0.061	0.051	17.542	0.018	0.018	0.000	0.000	0.000	0.000
17	A	454	ILE	0	0.074	0.034	20.635	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	455	GLU	-1	-0.934	-0.981	23.066	0.064	0.064	0.000	0.000	0.000	0.000
19	A	456	GLU	-1	-0.929	-0.967	21.219	0.021	0.021	0.000	0.000	0.000	0.000
20	A	457	MET	0	-0.093	-0.032	19.155	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	458	ARG	1	0.958	0.988	23.884	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	459	LYS	1	0.872	0.940	26.570	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	460	MET	0	-0.002	0.025	30.288	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	461	PRO	0	0.056	0.011	33.892	0.003	0.003	0.000	0.000	0.000	0.000
25	A	462	ARG	1	0.916	0.958	32.562	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	463	CYS	0	-0.027	-0.015	30.959	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	464	GLY	0	0.038	0.029	32.937	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	465	VAL	0	0.000	0.011	35.674	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	466	ARG	1	0.875	0.943	37.898	0.002	0.002	0.000	0.000	0.000	0.000
30	A	467	LEU	0	0.022	0.008	40.201	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	468	PRO	0	0.009	0.015	43.018	0.000	0.000	0.000	0.000	0.000	0.000
32	A	469	LEU	0	0.010	-0.007	45.998	0.001	0.001	0.000	0.000	0.000	0.000
33	A	470	LEU	0	0.019	0.025	46.910	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	471	ARG	1	0.951	0.947	49.039	0.005	0.005	0.000	0.000	0.000	0.000
35	A	472	PRO	0	0.030	0.025	50.173	0.000	0.000	0.000	0.000	0.000	0.000
36	A	473	SER	0	-0.032	-0.015	48.910	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	474	ALA	0	0.023	0.003	50.745	0.001	0.001	0.000	0.000	0.000	0.000
38	A	475	SER	0	0.001	0.012	45.610	0.000	0.000	0.000	0.000	0.000	0.000
39	A	476	HIS	0	0.008	0.025	45.726	0.002	0.002	0.000	0.000	0.000	0.000
40	A	477	THR	0	0.056	0.044	47.993	0.000	0.000	0.000	0.000	0.000	0.000
41	A	478	VAL	0	0.019	0.007	49.228	0.001	0.001	0.000	0.000	0.000	0.000
42	A	479	THR	0	-0.015	-0.016	51.387	0.000	0.000	0.000	0.000	0.000	0.000
43	A	480	VAL	0	0.027	0.011	51.875	0.001	0.001	0.000	0.000	0.000	0.000
44	A	481	ARG	1	0.799	0.870	54.676	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	482	VAL	0	0.015	0.004	51.631	0.001	0.001	0.000	0.000	0.000	0.000
46	A	483	ASP	-1	-0.815	-0.889	54.203	0.001	0.001	0.000	0.000	0.000	0.000
47	A	484	LEU	0	-0.041	-0.022	56.882	0.000	0.000	0.000	0.000	0.000	0.000
48	A	485	LEU	0	-0.041	-0.003	49.781	0.001	0.001	0.000	0.000	0.000	0.000
49	A	486	ARG	1	0.958	0.988	53.188	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	487	ALA	0	0.041	0.015	49.720	0.001	0.001	0.000	0.000	0.000	0.000
51	A	488	GLY	0	-0.030	-0.025	51.112	0.000	0.000	0.000	0.000	0.000	0.000
52	A	489	GLU	-1	-0.908	-0.939	52.779	0.008	0.008	0.000	0.000	0.000	0.000
53	A	490	VAL	0	-0.026	-0.018	54.044	0.000	0.000	0.000	0.000	0.000	0.000
54	A	491	PRO	0	-0.008	0.002	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	492	LYS	1	0.947	0.974	55.018	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	493	PRO	0	0.025	0.034	56.809	0.000	0.000	0.000	0.000	0.000	0.000
57	A	494	PHE	0	-0.016	0.015	56.947	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	495	PRO	0	0.027	0.002	57.493	0.000	0.000	0.000	0.000	0.000	0.000
59	A	496	THR	0	0.007	0.011	61.051	0.000	0.000	0.000	0.000	0.000	0.000
60	A	497	HIS	0	0.037	0.013	63.581	0.001	0.001	0.000	0.000	0.000	0.000
61	A	498	TYR	0	-0.032	-0.022	59.954	0.000	0.000	0.000	0.000	0.000	0.000
62	A	499	LYS	1	0.970	0.994	61.086	0.001	0.001	0.000	0.000	0.000	0.000
63	A	500	ASP	-1	-0.791	-0.878	61.018	0.002	0.002	0.000	0.000	0.000	0.000
64	A	501	LEU	0	-0.044	-0.026	57.877	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	502	TRP	0	0.041	0.026	59.365	0.001	0.001	0.000	0.000	0.000	0.000
66	A	503	ASP	-1	-0.789	-0.906	57.156	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	504	ASN	0	0.004	-0.004	54.340	0.001	0.001	0.000	0.000	0.000	0.000
68	A	505	LYS	1	0.911	0.944	52.742	0.005	0.005	0.000	0.000	0.000	0.000
69	A	506	HIS	0	0.012	0.018	52.617	0.000	0.000	0.000	0.000	0.000	0.000
70	A	507	VAL	0	0.001	0.003	51.201	0.000	0.000	0.000	0.000	0.000	0.000
71	A	508	LYS	1	0.800	0.920	53.810	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	509	MET	0	0.038	0.013	56.110	0.001	0.001	0.000	0.000	0.000	0.000
73	A	510	PRO	0	-0.008	-0.009	57.097	0.000	0.000	0.000	0.000	0.000	0.000
74	A	511	CYS	0	0.011	0.019	60.113	0.000	0.000	0.000	0.000	0.000	0.000
75	A	512	SER	0	-0.067	-0.026	61.796	0.000	0.000	0.000	0.000	0.000	0.000
76	A	513	GLU	-1	-0.868	-0.936	63.559	0.002	0.002	0.000	0.000	0.000	0.000
77	A	514	GLN	0	-0.038	-0.026	64.350	0.000	0.000	0.000	0.000	0.000	0.000
78	A	515	ASN	0	-0.069	-0.042	62.020	0.000	0.000	0.000	0.000	0.000	0.000
79	A	516	LEU	0	0.008	0.013	64.365	0.000	0.000	0.000	0.000	0.000	0.000
80	A	517	TYR	0	-0.075	-0.051	66.063	0.000	0.000	0.000	0.000	0.000	0.000
81	A	518	PRO	0	-0.041	-0.025	68.101	0.000	0.000	0.000	0.000	0.000	0.000
82	A	519	VAL	0	-0.007	0.008	71.342	0.000	0.000	0.000	0.000	0.000	0.000
83	A	520	GLU	-1	-0.898	-0.938	74.403	0.003	0.003	0.000	0.000	0.000	0.000
84	A	521	ASP	-1	-0.864	-0.938	77.629	0.002	0.002	0.000	0.000	0.000	0.000
85	A	522	GLU	-1	-0.950	-0.991	80.790	0.003	0.003	0.000	0.000	0.000	0.000
86	A	523	ASN	0	-0.088	-0.040	83.523	0.000	0.000	0.000	0.000	0.000	0.000
87	A	524	GLY	0	0.013	0.018	80.375	0.000	0.000	0.000	0.000	0.000	0.000
88	A	525	GLU	-1	-0.967	-0.960	79.043	0.001	0.001	0.000	0.000	0.000	0.000
89	A	526	ARG	1	0.810	0.899	69.450	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	527	THR	0	0.092	0.041	75.835	0.000	0.000	0.000	0.000	0.000	0.000
91	A	528	ALA	0	-0.091	-0.055	71.224	0.000	0.000	0.000	0.000	0.000	0.000
92	A	529	GLY	0	0.076	0.045	71.666	0.000	0.000	0.000	0.000	0.000	0.000
93	A	530	SER	0	0.036	0.014	69.090	0.000	0.000	0.000	0.000	0.000	0.000
94	A	531	ARG	1	0.829	0.893	62.905	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	532	TRP	0	0.041	0.027	61.032	0.001	0.001	0.000	0.000	0.000	0.000
96	A	533	GLU	-1	-0.821	-0.910	65.795	0.004	0.004	0.000	0.000	0.000	0.000
97	A	534	LEU	0	-0.042	-0.027	66.917	0.000	0.000	0.000	0.000	0.000	0.000
98	A	535	ILE	0	-0.020	-0.014	61.764	0.000	0.000	0.000	0.000	0.000	0.000
99	A	536	GLN	0	0.025	0.008	65.158	0.000	0.000	0.000	0.000	0.000	0.000
100	A	537	THR	0	-0.030	-0.008	66.885	0.000	0.000	0.000	0.000	0.000	0.000
101	A	538	ALA	0	-0.047	-0.023	65.629	0.000	0.000	0.000	0.000	0.000	0.000
102	A	539	LEU	0	-0.032	-0.030	61.108	0.001	0.001	0.000	0.000	0.000	0.000
103	A	540	LEU	0	-0.045	0.007	64.977	0.001	0.001	0.000	0.000	0.000	0.000
104	A	541	ASN	0	-0.042	-0.024	66.877	0.000	0.000	0.000	0.000	0.000	0.000
105	A	542	LYS	1	0.896	0.961	65.638	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	543	PHE	0	0.021	0.003	62.207	0.000	0.000	0.000	0.000	0.000	0.000
107	A	544	THR	0	-0.015	-0.015	65.111	0.000	0.000	0.000	0.000	0.000	0.000
108	A	545	ARG	1	0.862	0.912	62.905	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	546	PRO	0	0.076	0.051	59.585	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	547	GLN	0	-0.017	-0.017	61.461	0.000	0.000	0.000	0.000	0.000	0.000
111	A	548	ASN	0	0.050	0.022	63.917	0.000	0.000	0.000	0.000	0.000	0.000
112	A	549	LEU	0	0.038	0.031	57.571	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	550	LYS	1	0.935	0.973	60.575	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	551	ASP	-1	-0.912	-0.965	61.556	0.009	0.009	0.000	0.000	0.000	0.000
115	A	552	ALA	0	-0.049	-0.018	63.161	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	553	ILE	0	0.035	0.015	57.500	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	554	LEU	0	-0.023	-0.022	60.627	0.000	0.000	0.000	0.000	0.000	0.000
118	A	555	LYS	1	0.945	0.986	63.164	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	556	TYR	0	0.006	-0.003	59.722	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	557	ASN	0	-0.087	-0.051	59.122	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	558	VAL	0	0.122	0.080	62.153	0.000	0.000	0.000	0.000	0.000	0.000
122	A	559	ALA	0	-0.030	0.003	61.885	0.000	0.000	0.000	0.000	0.000	0.000
123	A	560	TYR	0	-0.015	-0.024	56.842	0.000	0.000	0.000	0.000	0.000	0.000
124	A	561	SER	0	0.008	-0.020	60.385	0.001	0.001	0.000	0.000	0.000	0.000
125	A	562	LYS	1	0.926	0.963	62.304	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	563	LYS	1	0.882	0.941	57.312	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	564	TRP	0	0.008	0.005	55.445	0.001	0.001	0.000	0.000	0.000	0.000
128	A	565	ASP	-1	-0.767	-0.873	54.857	0.015	0.015	0.000	0.000	0.000	0.000
129	A	566	PHE	0	0.043	-0.009	55.359	0.000	0.000	0.000	0.000	0.000	0.000
130	A	567	THR	0	-0.020	-0.009	54.154	0.000	0.000	0.000	0.000	0.000	0.000
131	A	568	ALA	0	0.028	0.018	50.800	0.001	0.001	0.000	0.000	0.000	0.000
132	A	569	LEU	0	-0.004	0.006	52.860	0.001	0.001	0.000	0.000	0.000	0.000
133	A	570	VAL	0	-0.026	-0.018	54.959	0.000	0.000	0.000	0.000	0.000	0.000
134	A	571	ASP	-1	-0.952	-0.975	52.369	0.023	0.023	0.000	0.000	0.000	0.000
135	A	572	PHE	0	0.049	0.009	50.375	0.001	0.001	0.000	0.000	0.000	0.000
136	A	573	TRP	0	0.010	-0.002	53.554	0.000	0.000	0.000	0.000	0.000	0.000
137	A	574	ASP	-1	-0.817	-0.912	56.927	0.016	0.016	0.000	0.000	0.000	0.000
138	A	575	LYS	1	0.838	0.942	55.085	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	576	VAL	0	-0.062	-0.026	50.333	0.001	0.001	0.000	0.000	0.000	0.000
140	A	577	LEU	0	-0.053	-0.011	52.909	0.001	0.001	0.000	0.000	0.000	0.000
141	A	578	GLU	-1	-0.913	-0.943	55.070	0.023	0.023	0.000	0.000	0.000	0.000
142	A	579	GLU	-1	-0.849	-0.933	57.739	0.016	0.016	0.000	0.000	0.000	0.000
143	A	580	ALA	0	0.005	-0.004	59.454	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	581	GLU	-1	-0.871	-0.929	53.150	0.023	0.023	0.000	0.000	0.000	0.000
145	A	582	ALA	0	0.032	0.016	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	583	GLN	0	-0.096	-0.067	59.203	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	584	HIS	0	0.044	0.023	56.839	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	585	LEU	0	-0.022	-0.012	55.149	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	586	TYR	0	-0.014	-0.009	58.464	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	587	GLN	0	-0.067	-0.058	61.730	0.000	0.000	0.000	0.000	0.000	0.000
151	A	588	SER	0	0.014	0.022	60.250	0.000	0.000	0.000	0.000	0.000	0.000
152	A	589	ILE	0	0.042	0.028	54.619	0.000	0.000	0.000	0.000	0.000	0.000
153	A	590	LEU	0	0.004	-0.011	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	591	PRO	0	-0.022	-0.008	59.365	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	592	ASP	-1	-0.866	-0.927	58.838	0.012	0.012	0.000	0.000	0.000	0.000
156	A	593	MET	0	-0.072	-0.031	54.045	0.000	0.000	0.000	0.000	0.000	0.000
157	A	594	VAL	0	-0.006	-0.003	57.844	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	595	LYS	1	0.972	1.001	60.957	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	596	ILE	0	0.015	-0.001	54.793	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	597	ALA	0	-0.006	0.013	57.733	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	598	LEU	0	0.020	-0.015	58.739	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	599	CYS	0	-0.021	0.005	60.764	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	600	LEU	0	0.027	0.017	56.048	0.000	0.000	0.000	0.000	0.000	0.000
164	A	601	PRO	0	0.007	0.005	59.471	0.000	0.000	0.000	0.000	0.000	0.000
165	A	602	ASN	0	-0.038	-0.031	61.917	0.000	0.000	0.000	0.000	0.000	0.000
166	A	603	ILE	0	-0.003	0.015	56.082	0.000	0.000	0.000	0.000	0.000	0.000
167	A	604	CYS	0	-0.050	-0.037	54.543	0.000	0.000	0.000	0.000	0.000	0.000
168	A	605	THR	0	-0.033	-0.030	57.082	0.000	0.000	0.000	0.000	0.000	0.000
169	A	606	GLN	0	-0.042	-0.036	54.970	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	607	PRO	0	-0.009	-0.001	56.031	0.001	0.001	0.000	0.000	0.000	0.000
171	A	608	ILE	0	0.017	0.010	50.242	0.000	0.000	0.000	0.000	0.000	0.000
172	A	609	PRO	0	-0.011	0.010	49.207	0.000	0.000	0.000	0.000	0.000	0.000
173	A	610	LEU	0	-0.027	-0.022	48.811	0.001	0.001	0.000	0.000	0.000	0.000
174	A	611	LEU	0	-0.029	-0.024	43.115	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	612	LYS	1	0.878	0.903	44.417	0.004	0.004	0.000	0.000	0.000	0.000
176	A	613	GLN	0	-0.037	-0.052	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	614	LYS	1	0.907	0.950	41.373	0.012	0.012	0.000	0.000	0.000	0.000
178	A	615	MET	0	-0.064	0.024	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	616	ASN	0	0.033	0.021	39.425	0.002	0.002	0.000	0.000	0.000	0.000
180	A	617	HIS	0	-0.025	-0.023	42.320	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	618	SER	0	0.024	0.036	42.691	0.002	0.002	0.000	0.000	0.000	0.000
182	A	619	VAL	0	-0.016	-0.013	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	620	THR	0	-0.009	-0.015	45.538	0.002	0.002	0.000	0.000	0.000	0.000
184	A	621	MET	0	-0.028	-0.008	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	622	SER	0	0.029	0.005	48.177	0.001	0.001	0.000	0.000	0.000	0.000
186	A	623	GLN	0	0.035	-0.011	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	624	GLU	-1	-0.851	-0.929	49.073	0.011	0.011	0.000	0.000	0.000	0.000
188	A	625	GLN	0	-0.019	-0.013	51.849	0.000	0.000	0.000	0.000	0.000	0.000
189	A	626	ILE	0	-0.014	-0.003	45.886	0.000	0.000	0.000	0.000	0.000	0.000
190	A	627	ALA	0	0.065	0.043	50.018	0.000	0.000	0.000	0.000	0.000	0.000
191	A	628	SER	0	-0.004	-0.009	51.696	0.000	0.000	0.000	0.000	0.000	0.000
192	A	629	LEU	0	-0.020	-0.017	50.808	0.000	0.000	0.000	0.000	0.000	0.000
193	A	630	LEU	0	0.026	0.004	46.659	0.000	0.000	0.000	0.000	0.000	0.000
194	A	631	ALA	0	0.000	0.014	50.979	0.000	0.000	0.000	0.000	0.000	0.000
195	A	632	ASN	0	-0.064	-0.057	54.226	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	633	ALA	0	-0.008	0.006	50.576	0.000	0.000	0.000	0.000	0.000	0.000
197	A	634	PHE	0	0.020	0.001	51.866	0.000	0.000	0.000	0.000	0.000	0.000
198	A	635	PHE	0	-0.002	-0.003	53.260	0.000	0.000	0.000	0.000	0.000	0.000
199	A	636	CYS	0	-0.090	-0.025	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	637	THR	0	0.075	0.040	55.910	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	638	PHE	0	-0.026	-0.008	52.785	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	639	PRO	0	0.028	0.034	56.102	0.000	0.000	0.000	0.000	0.000	0.000
203	A	640	ARG	1	0.926	0.938	56.521	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	641	ARG	1	0.815	0.905	48.103	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	642	ASN	0	0.046	0.032	52.339	0.001	0.001	0.000	0.000	0.000	0.000
206	A	643	ALA	0	-0.025	0.015	54.400	0.000	0.000	0.000	0.000	0.000	0.000
207	A	644	LYS	1	0.932	0.962	49.275	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	645	MET	0	0.006	-0.008	53.121	0.000	0.000	0.000	0.000	0.000	0.000
209	A	646	LYS	1	0.989	0.987	53.266	0.000	0.000	0.000	0.000	0.000	0.000
210	A	647	SER	0	-0.007	-0.009	52.459	0.000	0.000	0.000	0.000	0.000	0.000
211	A	648	GLU	-1	-0.865	-0.934	53.079	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	649	TYR	0	0.037	0.007	50.268	0.000	0.000	0.000	0.000	0.000	0.000
213	A	650	SER	0	-0.045	-0.017	48.240	0.001	0.001	0.000	0.000	0.000	0.000
214	A	651	SER	0	-0.012	-0.019	45.543	0.000	0.000	0.000	0.000	0.000	0.000
215	A	652	TYR	0	-0.010	0.010	44.663	0.000	0.000	0.000	0.000	0.000	0.000
216	A	653	PRO	0	0.019	0.029	42.337	0.000	0.000	0.000	0.000	0.000	0.000
217	A	654	ASP	-1	-0.935	-0.962	44.678	0.010	0.010	0.000	0.000	0.000	0.000
218	A	655	ILE	0	0.000	-0.008	46.284	0.001	0.001	0.000	0.000	0.000	0.000
219	A	656	ASN	0	-0.024	-0.026	48.693	0.001	0.001	0.000	0.000	0.000	0.000
220	A	657	PHE	0	0.046	0.011	47.996	0.001	0.001	0.000	0.000	0.000	0.000
221	A	658	ASN	0	0.061	0.034	50.620	0.001	0.001	0.000	0.000	0.000	0.000
222	A	659	ARG	1	0.921	0.960	45.696	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	660	LEU	0	-0.029	-0.011	45.862	0.001	0.001	0.000	0.000	0.000	0.000
224	A	661	PHE	0	0.008	0.012	49.175	0.001	0.001	0.000	0.000	0.000	0.000
225	A	662	GLU	-1	-0.947	-0.955	49.600	0.015	0.015	0.000	0.000	0.000	0.000
226	A	663	GLY	0	-0.056	-0.038	50.118	0.001	0.001	0.000	0.000	0.000	0.000
227	A	664	ARG	1	0.914	0.927	50.389	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	665	SER	0	-0.022	-0.005	44.541	0.001	0.001	0.000	0.000	0.000	0.000
229	A	666	SER	0	0.097	0.048	44.736	0.000	0.000	0.000	0.000	0.000	0.000
230	A	667	ARG	1	0.842	0.914	40.762	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	668	LYS	1	0.902	0.969	43.820	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	669	PRO	0	0.072	0.035	46.410	0.000	0.000	0.000	0.000	0.000	0.000
233	A	670	GLU	-1	-0.839	-0.912	43.163	0.033	0.033	0.000	0.000	0.000	0.000
234	A	671	LYS	1	0.762	0.882	41.679	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	672	LEU	0	-0.009	0.004	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	673	LYS	1	1.014	1.011	46.751	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	674	THR	0	-0.012	-0.006	41.856	0.001	0.001	0.000	0.000	0.000	0.000
238	A	675	LEU	0	-0.022	-0.013	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	676	PHE	0	-0.004	-0.016	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	677	CYS	0	-0.040	0.019	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	678	TYR	0	0.017	0.011	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	679	PHE	0	0.010	-0.014	48.019	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	680	ARG	1	0.939	0.994	51.579	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	681	ARG	1	0.879	0.942	45.230	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	682	VAL	0	0.002	0.004	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	683	THR	0	-0.132	-0.086	52.256	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	684	GLU	-1	-0.904	-0.950	54.656	0.017	0.017	0.000	0.000	0.000	0.000
248	A	685	LYS	1	0.922	0.957	52.027	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	686	LYS	1	0.890	0.967	53.170	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	687	PRO	0	0.012	0.027	49.383	0.000	0.000	0.000	0.000	0.000	0.000
251	A	688	THR	0	-0.022	-0.032	50.096	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	689	GLY	0	0.026	0.030	47.082	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	690	LEU	0	-0.064	-0.029	46.661	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	691	VAL	0	0.002	0.002	42.267	0.001	0.001	0.000	0.000	0.000	0.000
255	A	692	THR	0	-0.014	-0.011	41.642	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	693	PHE	0	-0.025	-0.010	41.094	0.002	0.002	0.000	0.000	0.000	0.000
257	A	694	THR	0	0.034	-0.018	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	695	ARG	1	0.723	0.871	38.666	0.002	0.002	0.000	0.000	0.000	0.000
259	A	696	GLN	0	-0.023	-0.018	33.212	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	697	SER	0	0.007	-0.012	36.233	0.001	0.001	0.000	0.000	0.000	0.000
261	A	698	LEU	0	-0.008	-0.007	31.645	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	699	GLU	-1	-0.952	-0.990	35.628	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	700	ASP	-1	-0.903	-0.930	34.627	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	701	PHE	0	-0.090	-0.050	29.114	0.002	0.002	0.000	0.000	0.000	0.000
265	A	702	PRO	0	0.012	-0.003	26.227	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	703	GLU	-1	-0.843	-0.897	26.952	-0.079	-0.079	0.000	0.000	0.000	0.000
267	A	704	TRP	0	0.007	-0.020	22.232	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	705	GLU	-1	-0.884	-0.941	21.788	-0.088	-0.088	0.000	0.000	0.000	0.000
269	A	706	ARG	1	0.840	0.912	22.377	0.072	0.072	0.000	0.000	0.000	0.000
270	A	707	CYS	0	-0.032	0.018	22.117	0.000	0.000	0.000	0.000	0.000	0.000
271	A	708	ASP	-1	-0.898	-0.960	21.208	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	709	LYS	1	0.953	0.985	21.008	0.039	0.039	0.000	0.000	0.000	0.000
273	A	710	PRO	0	0.001	0.005	17.314	0.000	0.000	0.000	0.000	0.000	0.000
274	A	711	LEU	0	0.022	0.000	12.178	0.012	0.012	0.000	0.000	0.000	0.000
275	A	712	THR	0	-0.032	-0.034	16.158	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	713	ARG	1	0.835	0.904	15.866	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	714	LEU	0	0.004	0.008	12.760	0.001	0.001	0.000	0.000	0.000	0.000
278	A	715	HIS	0	-0.068	-0.026	15.875	0.011	0.011	0.000	0.000	0.000	0.000
279	A	716	VAL	0	0.031	0.012	13.478	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	717	THR	0	0.004	-0.026	16.956	0.014	0.014	0.000	0.000	0.000	0.000
281	A	718	TYR	0	0.013	0.019	17.995	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	719	GLU	-1	-0.912	-0.962	20.171	0.114	0.114	0.000	0.000	0.000	0.000
283	A	720	GLY	0	0.038	0.006	23.390	0.002	0.002	0.000	0.000	0.000	0.000
284	A	721	THR	0	-0.019	-0.015	25.744	0.003	0.003	0.000	0.000	0.000	0.000
285	A	722	ILE	0	0.035	0.011	25.269	0.000	0.000	0.000	0.000	0.000	0.000
286	A	723	GLU	-1	-0.884	-0.954	27.811	0.056	0.056	0.000	0.000	0.000	0.000
287	A	724	GLY	0	-0.007	-0.001	30.718	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	725	ASN	0	-0.009	0.002	26.823	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	726	GLY	0	0.044	0.028	27.630	0.002	0.002	0.000	0.000	0.000	0.000
290	A	727	ARG	1	0.852	0.939	28.372	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	728	GLY	0	0.062	0.026	30.734	0.001	0.001	0.000	0.000	0.000	0.000
292	A	729	MET	0	-0.050	-0.022	25.139	0.000	0.000	0.000	0.000	0.000	0.000
293	A	730	LEU	0	-0.029	0.017	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	731	GLN	0	0.032	0.015	27.706	0.005	0.005	0.000	0.000	0.000	0.000
295	A	732	VAL	0	0.001	-0.010	25.461	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	733	ASP	-1	-0.861	-0.942	28.356	0.034	0.034	0.000	0.000	0.000	0.000
297	A	734	PHE	0	-0.067	-0.056	24.580	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	735	ALA	0	0.039	0.042	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	736	ASN	0	-0.034	-0.021	32.134	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	737	ARG	1	0.973	0.989	34.814	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	738	PHE	0	-0.055	-0.026	36.248	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	739	VAL	0	0.090	0.042	36.948	0.002	0.002	0.000	0.000	0.000	0.000
303	A	740	GLY	0	0.051	0.031	37.266	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	741	GLY	0	0.031	0.016	37.579	0.001	0.001	0.000	0.000	0.000	0.000
305	A	742	GLY	0	-0.046	-0.029	38.416	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	743	VAL	0	0.031	0.005	40.077	0.000	0.000	0.000	0.000	0.000	0.000
307	A	744	THR	0	0.011	0.018	41.629	0.001	0.001	0.000	0.000	0.000	0.000
308	A	745	GLY	0	0.021	-0.013	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	746	ALA	0	-0.083	-0.011	42.829	0.001	0.001	0.000	0.000	0.000	0.000
310	A	747	GLY	0	0.075	0.019	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	748	LEU	0	-0.036	-0.025	37.528	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	749	VAL	0	0.021	0.026	32.059	0.003	0.003	0.000	0.000	0.000	0.000
313	A	750	GLN	0	0.043	0.022	28.609	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	751	GLU	-1	-0.685	-0.829	31.820	0.023	0.023	0.000	0.000	0.000	0.000
315	A	752	GLU	-1	-0.875	-0.942	34.001	0.027	0.027	0.000	0.000	0.000	0.000
316	A	753	ILE	0	-0.017	0.000	33.562	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	754	ARG	1	0.928	0.954	32.269	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	755	PHE	0	-0.010	-0.013	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	756	LEU	0	-0.026	-0.017	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	757	ILE	0	-0.028	-0.002	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	758	ASN	0	0.028	0.017	38.061	0.002	0.002	0.000	0.000	0.000	0.000
322	A	759	PRO	0	0.038	0.013	40.262	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	760	GLU	-1	-0.818	-0.909	43.176	0.017	0.017	0.000	0.000	0.000	0.000
324	A	761	LEU	0	0.032	0.017	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	762	ILE	0	-0.006	0.008	41.333	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	763	VAL	0	-0.002	0.009	43.497	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	764	SER	0	-0.035	-0.022	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	765	ARG	1	0.811	0.878	41.230	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	766	LEU	0	-0.033	0.001	44.605	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	767	PHE	0	0.033	0.009	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	768	THR	0	-0.008	0.008	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	769	GLU	-1	-0.854	-0.902	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	770	VAL	0	-0.008	0.016	39.383	0.001	0.001	0.000	0.000	0.000	0.000
334	A	771	LEU	0	0.000	0.000	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	772	ASP	-1	-0.838	-0.899	37.192	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	773	HIS	0	-0.051	-0.048	32.440	0.003	0.003	0.000	0.000	0.000	0.000
337	A	774	ASN	0	-0.023	-0.011	32.285	0.003	0.003	0.000	0.000	0.000	0.000
338	A	775	GLU	-1	-0.741	-0.862	34.069	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	776	CYS	0	-0.037	0.003	32.468	0.002	0.002	0.000	0.000	0.000	0.000
340	A	777	LEU	0	0.029	0.008	34.524	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	778	ILE	0	0.017	0.014	33.977	0.003	0.003	0.000	0.000	0.000	0.000
342	A	779	ILE	0	-0.018	-0.014	36.194	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	780	THR	0	0.004	-0.006	37.054	0.003	0.003	0.000	0.000	0.000	0.000
344	A	781	GLY	0	0.033	0.007	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	782	THR	0	-0.052	-0.005	38.608	0.001	0.001	0.000	0.000	0.000	0.000
346	A	783	GLU	-1	-0.887	-0.949	39.829	0.022	0.022	0.000	0.000	0.000	0.000
347	A	784	GLN	0	-0.081	-0.049	36.518	0.001	0.001	0.000	0.000	0.000	0.000
348	A	785	TYR	0	0.008	-0.028	40.218	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	786	SER	0	-0.017	-0.002	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	787	GLU	-1	-0.834	-0.875	37.998	0.044	0.044	0.000	0.000	0.000	0.000
351	A	788	TYR	0	-0.036	-0.013	32.582	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	789	THR	0	-0.007	0.002	35.672	0.003	0.003	0.000	0.000	0.000	0.000
353	A	790	GLY	0	0.045	0.021	34.485	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	791	TYR	0	0.049	-0.001	29.960	0.000	0.000	0.000	0.000	0.000	0.000
355	A	792	ALA	0	0.024	0.009	34.144	0.000	0.000	0.000	0.000	0.000	0.000
356	A	793	GLU	-1	-0.912	-0.970	35.159	0.044	0.044	0.000	0.000	0.000	0.000
357	A	794	THR	0	0.002	-0.009	35.195	0.000	0.000	0.000	0.000	0.000	0.000
358	A	795	TYR	0	-0.051	-0.015	37.005	0.001	0.001	0.000	0.000	0.000	0.000
359	A	796	ARG	1	0.966	0.962	38.392	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	797	TRP	0	0.017	0.020	40.090	0.002	0.002	0.000	0.000	0.000	0.000
361	A	798	ALA	0	-0.057	-0.028	40.070	0.000	0.000	0.000	0.000	0.000	0.000
362	A	799	ARG	1	0.951	0.968	41.199	-0.041	-0.041	0.000	0.000	0.000	0.000
363	A	800	SER	0	0.038	0.017	43.087	0.000	0.000	0.000	0.000	0.000	0.000
364	A	801	HIS	0	-0.085	-0.072	38.023	0.001	0.001	0.000	0.000	0.000	0.000
365	A	802	GLU	-1	-0.910	-0.959	42.596	0.022	0.022	0.000	0.000	0.000	0.000
366	A	803	ASP	-1	-0.762	-0.873	39.806	0.032	0.032	0.000	0.000	0.000	0.000
367	A	804	GLY	0	0.017	0.011	40.137	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	805	SER	0	-0.123	-0.066	38.389	0.000	0.000	0.000	0.000	0.000	0.000
369	A	806	GLU	-1	-0.886	-0.941	37.855	0.018	0.018	0.000	0.000	0.000	0.000
370	A	807	LYS	1	0.870	0.918	40.941	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	808	ASP	-1	-0.721	-0.851	40.461	0.009	0.009	0.000	0.000	0.000	0.000
372	A	809	ASP	-1	-0.845	-0.937	42.400	0.003	0.003	0.000	0.000	0.000	0.000
373	A	810	TRP	0	-0.125	-0.057	43.615	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	811	GLN	0	-0.038	-0.047	45.784	0.000	0.000	0.000	0.000	0.000	0.000
375	A	812	ARG	1	0.867	0.923	40.533	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	813	CYS	0	-0.015	-0.001	40.488	0.000	0.000	0.000	0.000	0.000	0.000
377	A	814	CYS	0	-0.012	0.009	36.669	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	815	THR	0	0.000	-0.004	34.948	0.004	0.004	0.000	0.000	0.000	0.000
379	A	816	GLU	-1	-0.849	-0.921	33.205	0.015	0.015	0.000	0.000	0.000	0.000
380	A	817	ILE	0	-0.007	0.000	32.557	0.004	0.004	0.000	0.000	0.000	0.000
381	A	818	VAL	0	-0.041	-0.012	29.533	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	819	ALA	0	0.015	0.028	31.126	0.004	0.004	0.000	0.000	0.000	0.000
383	A	820	ILE	0	-0.004	-0.013	26.417	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	821	ASP	-1	-0.789	-0.881	29.762	0.011	0.011	0.000	0.000	0.000	0.000
385	A	822	ALA	0	0.001	0.005	26.452	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	823	LEU	0	-0.037	-0.034	27.544	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	824	HIS	0	-0.024	-0.001	28.101	0.004	0.004	0.000	0.000	0.000	0.000
388	A	825	PHE	0	-0.026	-0.027	24.721	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	826	ARG	1	0.925	0.966	28.432	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	827	ARG	1	0.917	0.933	25.959	0.041	0.041	0.000	0.000	0.000	0.000
391	A	828	TYR	0	0.014	-0.005	17.686	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	829	LEU	0	0.114	0.035	20.019	0.000	0.000	0.000	0.000	0.000	0.000
393	A	830	ASP	-1	-0.848	-0.904	22.852	-0.033	-0.033	0.000	0.000	0.000	0.000
394	A	831	GLN	0	-0.053	-0.013	20.739	0.005	0.005	0.000	0.000	0.000	0.000
395	A	832	PHE	0	0.016	0.005	16.240	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	833	VAL	0	-0.010	0.008	20.726	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	834	PRO	0	0.033	0.011	22.004	0.009	0.009	0.000	0.000	0.000	0.000
398	A	835	GLU	-1	-0.929	-0.961	23.668	-0.037	-0.037	0.000	0.000	0.000	0.000
399	A	836	LYS	1	0.925	0.959	24.720	0.036	0.036	0.000	0.000	0.000	0.000
400	A	837	VAL	0	0.053	0.035	19.916	0.008	0.008	0.000	0.000	0.000	0.000
401	A	838	ARG	1	0.950	0.977	22.788	0.050	0.050	0.000	0.000	0.000	0.000
402	A	839	ARG	1	0.753	0.860	24.990	0.006	0.006	0.000	0.000	0.000	0.000
403	A	840	GLU	-1	-0.760	-0.879	23.305	0.011	0.011	0.000	0.000	0.000	0.000
404	A	841	LEU	0	-0.022	-0.011	19.943	0.007	0.007	0.000	0.000	0.000	0.000
405	A	842	ASN	0	0.031	0.015	23.730	0.002	0.002	0.000	0.000	0.000	0.000
406	A	843	LYS	1	0.793	0.917	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	844	ALA	0	0.015	-0.002	24.120	0.002	0.002	0.000	0.000	0.000	0.000
408	A	845	TYR	0	0.004	-0.008	25.512	0.001	0.001	0.000	0.000	0.000	0.000
409	A	846	CYS	0	-0.059	-0.007	26.729	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	847	GLY	0	0.047	0.013	29.276	0.000	0.000	0.000	0.000	0.000	0.000
411	A	848	PHE	0	-0.019	-0.023	22.640	0.003	0.003	0.000	0.000	0.000	0.000
412	A	849	LEU	0	0.043	0.028	28.140	0.000	0.000	0.000	0.000	0.000	0.000
413	A	850	ARG	1	0.770	0.879	30.023	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	851	PRO	0	0.050	0.016	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	852	GLY	0	-0.015	0.001	34.550	0.001	0.001	0.000	0.000	0.000	0.000
416	A	853	VAL	0	-0.038	-0.019	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	854	PRO	0	0.042	0.028	32.073	0.000	0.000	0.000	0.000	0.000	0.000
418	A	855	PRO	0	0.076	0.032	26.705	0.005	0.005	0.000	0.000	0.000	0.000
419	A	856	GLU	-1	-0.935	-0.965	28.045	-0.015	-0.015	0.000	0.000	0.000	0.000
420	A	857	ASN	0	-0.077	-0.062	29.305	0.001	0.001	0.000	0.000	0.000	0.000
421	A	858	LEU	0	-0.026	0.005	28.294	0.004	0.004	0.000	0.000	0.000	0.000
422	A	859	SER	0	-0.001	-0.013	28.134	0.001	0.001	0.000	0.000	0.000	0.000
423	A	860	ALA	0	-0.019	-0.001	23.498	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	861	VAL	0	0.004	0.000	23.343	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	862	ALA	0	-0.007	0.005	23.379	0.013	0.013	0.000	0.000	0.000	0.000
426	A	863	THR	0	0.008	-0.037	21.065	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	864	GLY	0	0.073	0.017	20.820	0.012	0.012	0.000	0.000	0.000	0.000
428	A	865	ASN	0	0.042	0.041	19.225	0.002	0.002	0.000	0.000	0.000	0.000
429	A	866	TRP	0	-0.019	0.000	21.555	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	867	GLY	0	0.036	0.004	23.261	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	868	CYS	0	-0.106	-0.034	21.371	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	869	GLY	0	0.059	0.045	23.791	0.004	0.004	0.000	0.000	0.000	0.000
433	A	870	ALA	0	-0.005	-0.013	26.862	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	871	PHE	0	-0.040	-0.024	28.152	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	872	GLY	0	0.020	0.022	25.822	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	873	GLY	0	-0.018	0.002	23.095	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	874	ASP	-1	-0.810	-0.926	16.280	0.018	0.018	0.000	0.000	0.000	0.000
438	A	875	ALA	0	0.035	-0.002	17.327	0.002	0.002	0.000	0.000	0.000	0.000
439	A	876	ARG	1	0.885	0.955	11.661	-0.137	-0.137	0.000	0.000	0.000	0.000
440	A	877	LEU	0	0.014	0.012	14.174	0.017	0.017	0.000	0.000	0.000	0.000
441	A	878	LYS	1	0.888	0.941	16.103	-0.017	-0.017	0.000	0.000	0.000	0.000
442	A	879	ALA	0	0.001	0.009	14.688	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	880	LEU	0	0.018	0.011	11.580	0.003	0.003	0.000	0.000	0.000	0.000
444	A	881	ILE	0	-0.006	-0.008	14.972	-0.014	-0.014	0.000	0.000	0.000	0.000
445	A	882	GLN	0	0.012	0.014	18.543	-0.014	-0.014	0.000	0.000	0.000	0.000
446	A	883	LEU	0	0.016	0.012	13.438	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	884	LEU	0	-0.005	-0.001	15.357	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	885	ALA	0	-0.015	-0.005	18.553	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	886	ALA	0	0.004	-0.010	20.287	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	887	ALA	0	0.005	0.018	18.378	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	888	ALA	0	-0.042	-0.020	20.520	-0.014	-0.014	0.000	0.000	0.000	0.000
452	A	889	ALA	0	-0.039	-0.026	23.401	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	890	GLU	-1	-0.919	-0.965	23.327	-0.031	-0.031	0.000	0.000	0.000	0.000
454	A	891	ARG	1	0.875	0.940	23.266	-0.021	-0.021	0.000	0.000	0.000	0.000
455	A	892	ASP	-1	-0.802	-0.864	20.340	0.042	0.042	0.000	0.000	0.000	0.000
456	A	893	VAL	0	0.008	0.001	18.504	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	894	VAL	0	-0.012	-0.008	19.222	0.018	0.018	0.000	0.000	0.000	0.000
458	A	895	TYR	0	-0.035	-0.038	17.475	-0.015	-0.015	0.000	0.000	0.000	0.000
459	A	896	PHE	0	0.009	-0.005	19.140	0.021	0.021	0.000	0.000	0.000	0.000
460	A	897	THR	0	-0.052	-0.062	16.448	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	898	PHE	0	-0.058	-0.028	19.876	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	899	GLY	0	0.039	0.013	22.238	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	900	ASP	-1	-0.844	-0.909	17.155	0.187	0.187	0.000	0.000	0.000	0.000
464	A	901	SER	0	0.023	0.004	16.683	0.025	0.025	0.000	0.000	0.000	0.000
465	A	902	GLU	-1	-0.944	-0.964	12.905	0.262	0.262	0.000	0.000	0.000	0.000
466	A	903	LEU	0	-0.031	-0.004	12.293	0.046	0.046	0.000	0.000	0.000	0.000
467	A	904	MET	0	-0.039	0.004	12.834	0.026	0.026	0.000	0.000	0.000	0.000
468	A	905	ARG	1	0.968	0.980	10.117	-0.367	-0.367	0.000	0.000	0.000	0.000
469	A	906	ASP	-1	-0.810	-0.887	8.200	0.547	0.547	0.000	0.000	0.000	0.000
470	A	907	ILE	0	-0.024	-0.023	8.254	0.142	0.142	0.000	0.000	0.000	0.000
471	A	908	TYR	0	0.006	-0.003	8.620	0.012	0.012	0.000	0.000	0.000	0.000
472	A	909	SER	0	0.000	0.005	4.693	0.117	0.178	-0.001	-0.002	-0.057	0.000
473	A	910	MET	0	-0.031	0.009	5.627	0.823	0.823	0.000	0.000	0.000	0.000
474	A	911	HIS	0	-0.003	-0.010	6.867	0.039	0.039	0.000	0.000	0.000	0.000
475	A	912	THR	0	0.013	-0.003	5.803	-0.259	-0.259	0.000	0.000	0.000	0.000
476	A	913	PHE	0	0.009	0.020	2.870	-4.170	-1.184	0.843	-0.995	-2.834	0.010
477	A	914	LEU	0	-0.010	-0.022	5.102	-0.981	-0.892	-0.001	-0.003	-0.085	0.000
478	A	915	THR	0	-0.014	-0.014	8.725	-0.247	-0.247	0.000	0.000	0.000	0.000
479	A	916	GLU	-1	-0.955	-0.976	4.313	-2.613	-2.530	-0.001	-0.018	-0.064	0.000
480	A	917	ARG	1	0.731	0.841	2.916	2.693	3.543	0.220	-0.255	-0.814	-0.001
481	A	918	LYS	1	0.897	0.952	9.077	0.395	0.395	0.000	0.000	0.000	0.000
482	A	919	LEU	0	-0.034	-0.005	10.040	0.001	0.001	0.000	0.000	0.000	0.000
483	A	920	ASN	0	0.000	0.012	13.289	0.049	0.049	0.000	0.000	0.000	0.000
484	A	921	VAL	0	0.076	0.012	16.175	0.005	0.005	0.000	0.000	0.000	0.000
485	A	922	GLY	0	0.041	0.031	17.966	0.003	0.003	0.000	0.000	0.000	0.000
486	A	923	LYS	1	0.863	0.922	14.988	0.215	0.215	0.000	0.000	0.000	0.000
487	A	924	VAL	0	0.063	0.033	12.663	-0.019	-0.019	0.000	0.000	0.000	0.000
488	A	925	TYR	0	0.024	0.006	14.772	-0.015	-0.015	0.000	0.000	0.000	0.000
489	A	926	ARG	1	0.835	0.884	16.822	0.147	0.147	0.000	0.000	0.000	0.000
490	A	927	LEU	0	0.018	0.016	10.541	-0.023	-0.023	0.000	0.000	0.000	0.000
491	A	928	LEU	0	0.000	0.010	14.089	-0.024	-0.024	0.000	0.000	0.000	0.000
492	A	929	LEU	0	-0.025	-0.019	15.979	-0.010	-0.010	0.000	0.000	0.000	0.000
493	A	930	ARG	1	0.824	0.901	12.017	0.429	0.429	0.000	0.000	0.000	0.000
494	A	931	TYR	0	0.033	0.011	12.898	0.021	0.021	0.000	0.000	0.000	0.000
495	A	932	TYR	0	0.066	0.015	14.953	0.007	0.007	0.000	0.000	0.000	0.000
496	A	933	ARG	1	0.861	0.930	18.557	0.188	0.188	0.000	0.000	0.000	0.000
497	A	934	GLU	-1	-0.865	-0.930	14.020	-0.354	-0.354	0.000	0.000	0.000	0.000
498	A	935	GLU	-1	-0.865	-0.928	13.296	-0.308	-0.308	0.000	0.000	0.000	0.000
499	A	936	CYS	0	-0.123	-0.056	16.808	0.033	0.033	0.000	0.000	0.000	0.000
500	A	937	ARG	1	0.841	0.922	19.947	0.132	0.132	0.000	0.000	0.000	0.000
501	A	938	ASP	-1	-0.897	-0.941	21.997	-0.084	-0.084	0.000	0.000	0.000	0.000
502	A	939	CYS	0	-0.007	0.026	19.952	0.005	0.005	0.000	0.000	0.000	0.000
503	A	940	SER	0	-0.047	-0.024	22.618	0.006	0.006	0.000	0.000	0.000	0.000
504	A	941	SER	0	0.029	0.001	21.534	0.012	0.012	0.000	0.000	0.000	0.000
505	A	942	PRO	0	-0.038	-0.022	24.054	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	943	GLY	0	-0.017	-0.009	20.156	0.001	0.001	0.000	0.000	0.000	0.000
507	A	944	PRO	0	-0.020	-0.023	16.286	0.011	0.011	0.000	0.000	0.000	0.000
508	A	945	ASP	-1	-0.844	-0.915	14.917	-0.101	-0.101	0.000	0.000	0.000	0.000
509	A	946	THR	0	0.032	0.030	9.580	-0.029	-0.029	0.000	0.000	0.000	0.000
510	A	947	LYS	1	0.878	0.959	11.221	0.138	0.138	0.000	0.000	0.000	0.000
511	A	948	LEU	0	0.045	0.014	10.684	-0.096	-0.096	0.000	0.000	0.000	0.000
512	A	949	TYR	0	0.007	-0.023	7.326	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	950	PRO	0	0.045	0.015	5.482	-0.044	-0.044	0.000	0.000	0.000	0.000
514	A	951	PHE	0	0.034	0.025	5.909	-0.428	-0.428	0.000	0.000	0.000	0.000
515	A	952	ILE	0	-0.021	-0.014	7.431	-0.100	-0.100	0.000	0.000	0.000	0.000
516	A	953	TYR	0	0.018	0.001	2.462	-3.080	-0.143	1.343	-0.989	-3.291	-0.002
517	A	954	HIS	0	0.030	0.017	4.015	-1.125	-0.603	0.006	-0.075	-0.453	0.000
518	A	955	ALA	0	-0.047	-0.028	4.909	0.129	0.200	-0.001	-0.003	-0.067	0.000
519	A	956	ALA	0	-0.068	-0.039	7.026	0.051	0.051	0.000	0.000	0.000	0.000
520	A	957	GLU	-1	-0.819	-0.868	2.998	-6.423	-4.232	0.372	-0.951	-1.612	-0.008
521	A	958	SER	0	-0.058	-0.013	5.800	0.119	0.119	0.000	0.000	0.000	0.000

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