FMO DATABASE

FMODB ID: Q173Y

Calculation Name: 3UEK-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	523
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-11293224.315354
FMO2-HF: Nuclear repulsion	11081015.891656
FMO2-HF: Total energy	-212208.423698
FMO2-MP2: Total energy	-212823.035705

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:437:ACE )

Summations of interaction energy for fragment #1(A:437:ACE )

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.
0.792	1.836	-0.004	-0.467	-0.571	-0.001

Interaction energy analysis for fragmet #1(A:437:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.006

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	439	VAL	0	-0.017	0.005	3.842	0.962	1.853	-0.005	-0.414	-0.471	-0.001
4	A	440	PRO	0	-0.002	-0.009	6.915	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	441	PRO	0	0.024	0.016	10.275	0.085	0.085	0.000	0.000	0.000	0.000
6	A	442	ASN	0	-0.004	0.005	12.770	0.054	0.054	0.000	0.000	0.000	0.000
7	A	443	LEU	0	-0.015	-0.011	15.716	0.006	0.006	0.000	0.000	0.000	0.000
8	A	444	PRO	0	-0.007	-0.018	18.826	0.014	0.014	0.000	0.000	0.000	0.000
9	A	445	PRO	0	0.004	0.014	22.258	0.002	0.002	0.000	0.000	0.000	0.000
10	A	446	ASP	-1	-0.919	-0.958	23.401	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	447	LYS	1	0.827	0.923	25.173	0.138	0.138	0.000	0.000	0.000	0.000
12	A	448	LYS	1	0.928	0.957	25.950	0.066	0.066	0.000	0.000	0.000	0.000
13	A	449	TRP	0	0.070	0.034	26.664	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	450	LEU	0	-0.004	0.015	20.503	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	451	GLY	0	0.049	0.019	23.592	0.005	0.005	0.000	0.000	0.000	0.000
16	A	452	THR	0	-0.027	-0.021	24.421	0.004	0.004	0.000	0.000	0.000	0.000
17	A	453	PRO	0	0.060	0.050	27.648	0.003	0.003	0.000	0.000	0.000	0.000
18	A	454	ILE	0	0.071	0.034	30.708	0.002	0.002	0.000	0.000	0.000	0.000
19	A	455	GLU	-1	-0.932	-0.979	32.734	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	456	GLU	-1	-0.928	-0.966	31.594	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	457	MET	0	-0.095	-0.033	28.411	0.000	0.000	0.000	0.000	0.000	0.000
22	A	458	ARG	1	0.960	0.989	32.896	0.077	0.077	0.000	0.000	0.000	0.000
23	A	459	LYS	1	0.873	0.941	36.166	0.064	0.064	0.000	0.000	0.000	0.000
24	A	460	MET	0	-0.007	0.023	39.371	0.001	0.001	0.000	0.000	0.000	0.000
25	A	461	PRO	0	0.055	0.010	42.794	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	462	ARG	1	0.919	0.960	42.481	0.046	0.046	0.000	0.000	0.000	0.000
27	A	463	CYS	0	-0.026	-0.015	40.169	0.000	0.000	0.000	0.000	0.000	0.000
28	A	464	GLY	0	0.038	0.028	42.126	0.000	0.000	0.000	0.000	0.000	0.000
29	A	465	VAL	0	0.000	0.011	44.196	0.000	0.000	0.000	0.000	0.000	0.000
30	A	466	ARG	1	0.874	0.943	46.455	0.029	0.029	0.000	0.000	0.000	0.000
31	A	467	LEU	0	0.022	0.009	48.264	0.000	0.000	0.000	0.000	0.000	0.000
32	A	468	PRO	0	0.007	0.014	50.899	0.001	0.001	0.000	0.000	0.000	0.000
33	A	469	LEU	0	0.010	-0.007	53.958	0.000	0.000	0.000	0.000	0.000	0.000
34	A	470	LEU	0	0.018	0.025	54.380	0.000	0.000	0.000	0.000	0.000	0.000
35	A	471	ARG	1	0.953	0.948	56.654	0.019	0.019	0.000	0.000	0.000	0.000
36	A	472	PRO	0	0.029	0.024	57.125	0.000	0.000	0.000	0.000	0.000	0.000
37	A	473	SER	0	-0.032	-0.015	55.333	0.000	0.000	0.000	0.000	0.000	0.000
38	A	474	ALA	0	0.023	0.003	56.425	0.000	0.000	0.000	0.000	0.000	0.000
39	A	475	SER	0	0.002	0.013	51.505	0.000	0.000	0.000	0.000	0.000	0.000
40	A	476	HIS	0	0.010	0.026	52.306	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	477	THR	0	0.056	0.044	54.403	0.000	0.000	0.000	0.000	0.000	0.000
42	A	478	VAL	0	0.021	0.009	55.946	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	479	THR	0	-0.017	-0.017	58.285	0.000	0.000	0.000	0.000	0.000	0.000
44	A	480	VAL	0	0.028	0.012	59.277	0.000	0.000	0.000	0.000	0.000	0.000
45	A	481	ARG	1	0.798	0.869	61.995	0.015	0.015	0.000	0.000	0.000	0.000
46	A	482	VAL	0	0.013	0.003	59.477	0.000	0.000	0.000	0.000	0.000	0.000
47	A	483	ASP	-1	-0.813	-0.888	61.979	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	484	LEU	0	-0.042	-0.022	64.852	0.000	0.000	0.000	0.000	0.000	0.000
49	A	485	LEU	0	-0.043	-0.003	57.786	0.000	0.000	0.000	0.000	0.000	0.000
50	A	486	ARG	1	0.959	0.987	61.947	0.020	0.020	0.000	0.000	0.000	0.000
51	A	487	ALA	0	0.041	0.015	58.554	0.000	0.000	0.000	0.000	0.000	0.000
52	A	488	GLY	0	-0.029	-0.024	59.673	0.000	0.000	0.000	0.000	0.000	0.000
53	A	489	GLU	-1	-0.907	-0.940	61.382	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	490	VAL	0	-0.021	-0.017	62.237	0.000	0.000	0.000	0.000	0.000	0.000
55	A	491	PRO	0	-0.011	0.001	59.613	0.001	0.001	0.000	0.000	0.000	0.000
56	A	492	LYS	1	0.946	0.973	62.822	0.015	0.015	0.000	0.000	0.000	0.000
57	A	493	PRO	0	0.022	0.033	64.105	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	494	PHE	0	-0.011	0.016	64.039	0.000	0.000	0.000	0.000	0.000	0.000
59	A	495	PRO	0	0.023	0.000	64.423	0.000	0.000	0.000	0.000	0.000	0.000
60	A	496	THR	0	0.011	0.014	67.998	0.000	0.000	0.000	0.000	0.000	0.000
61	A	497	HIS	0	0.036	0.012	70.708	0.000	0.000	0.000	0.000	0.000	0.000
62	A	498	TYR	0	-0.028	-0.021	66.390	0.000	0.000	0.000	0.000	0.000	0.000
63	A	499	LYS	1	0.968	0.994	67.146	0.010	0.010	0.000	0.000	0.000	0.000
64	A	500	ASP	-1	-0.794	-0.879	67.276	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	501	LEU	0	-0.047	-0.027	63.646	0.000	0.000	0.000	0.000	0.000	0.000
66	A	502	TRP	0	0.047	0.028	65.013	0.000	0.000	0.000	0.000	0.000	0.000
67	A	503	ASP	-1	-0.790	-0.906	62.373	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	504	ASN	0	-0.001	-0.006	58.756	0.000	0.000	0.000	0.000	0.000	0.000
69	A	505	LYS	1	0.914	0.945	57.524	0.010	0.010	0.000	0.000	0.000	0.000
70	A	506	HIS	0	0.021	0.020	58.019	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	507	VAL	0	-0.009	0.000	56.993	0.001	0.001	0.000	0.000	0.000	0.000
72	A	508	LYS	1	0.805	0.922	59.513	0.008	0.008	0.000	0.000	0.000	0.000
73	A	509	MET	0	0.035	0.012	62.438	0.000	0.000	0.000	0.000	0.000	0.000
74	A	510	PRO	0	-0.009	-0.009	63.102	0.001	0.001	0.000	0.000	0.000	0.000
75	A	511	CYS	0	0.008	0.019	66.068	0.000	0.000	0.000	0.000	0.000	0.000
76	A	512	SER	0	-0.064	-0.025	67.615	0.000	0.000	0.000	0.000	0.000	0.000
77	A	513	GLU	-1	-0.868	-0.936	69.461	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	514	GLN	0	-0.039	-0.027	69.761	0.000	0.000	0.000	0.000	0.000	0.000
79	A	515	ASN	0	-0.069	-0.041	67.672	0.001	0.001	0.000	0.000	0.000	0.000
80	A	516	LEU	0	0.009	0.013	69.824	0.000	0.000	0.000	0.000	0.000	0.000
81	A	517	TYR	0	-0.073	-0.051	71.190	0.000	0.000	0.000	0.000	0.000	0.000
82	A	518	PRO	0	-0.043	-0.025	72.911	0.000	0.000	0.000	0.000	0.000	0.000
83	A	519	VAL	0	-0.009	0.008	76.180	0.000	0.000	0.000	0.000	0.000	0.000
84	A	520	GLU	-1	-0.896	-0.938	79.404	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	521	ASP	-1	-0.865	-0.938	82.442	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	522	GLU	-1	-0.949	-0.991	85.690	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	523	ASN	0	-0.085	-0.038	88.201	0.000	0.000	0.000	0.000	0.000	0.000
88	A	524	GLY	0	0.013	0.017	84.930	0.000	0.000	0.000	0.000	0.000	0.000
89	A	525	GLU	-1	-0.970	-0.961	83.392	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	526	ARG	1	0.810	0.898	74.257	0.003	0.003	0.000	0.000	0.000	0.000
91	A	527	THR	0	0.092	0.040	80.613	0.000	0.000	0.000	0.000	0.000	0.000
92	A	528	ALA	0	-0.091	-0.053	76.291	0.000	0.000	0.000	0.000	0.000	0.000
93	A	529	GLY	0	0.078	0.046	76.853	0.000	0.000	0.000	0.000	0.000	0.000
94	A	530	SER	0	0.033	0.013	74.784	0.000	0.000	0.000	0.000	0.000	0.000
95	A	531	ARG	1	0.829	0.891	68.373	0.005	0.005	0.000	0.000	0.000	0.000
96	A	532	TRP	0	0.041	0.029	67.336	0.000	0.000	0.000	0.000	0.000	0.000
97	A	533	GLU	-1	-0.820	-0.910	71.813	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	534	LEU	0	-0.044	-0.027	72.480	0.000	0.000	0.000	0.000	0.000	0.000
99	A	535	ILE	0	-0.017	-0.014	67.780	0.000	0.000	0.000	0.000	0.000	0.000
100	A	536	GLN	0	0.020	0.007	71.222	0.000	0.000	0.000	0.000	0.000	0.000
101	A	537	THR	0	-0.026	-0.007	73.264	0.000	0.000	0.000	0.000	0.000	0.000
102	A	538	ALA	0	-0.046	-0.023	71.671	0.000	0.000	0.000	0.000	0.000	0.000
103	A	539	LEU	0	-0.035	-0.032	67.411	0.000	0.000	0.000	0.000	0.000	0.000
104	A	540	LEU	0	-0.043	0.008	71.374	0.000	0.000	0.000	0.000	0.000	0.000
105	A	541	ASN	0	-0.042	-0.025	73.438	0.000	0.000	0.000	0.000	0.000	0.000
106	A	542	LYS	1	0.896	0.960	72.428	0.008	0.008	0.000	0.000	0.000	0.000
107	A	543	PHE	0	0.019	0.002	68.850	0.000	0.000	0.000	0.000	0.000	0.000
108	A	544	THR	0	-0.016	-0.014	71.738	0.000	0.000	0.000	0.000	0.000	0.000
109	A	545	ARG	1	0.861	0.911	68.974	0.006	0.006	0.000	0.000	0.000	0.000
110	A	546	PRO	0	0.078	0.051	65.570	0.000	0.000	0.000	0.000	0.000	0.000
111	A	547	GLN	0	-0.014	-0.015	67.412	0.000	0.000	0.000	0.000	0.000	0.000
112	A	548	ASN	0	0.046	0.021	69.629	0.000	0.000	0.000	0.000	0.000	0.000
113	A	549	LEU	0	0.044	0.033	63.817	0.000	0.000	0.000	0.000	0.000	0.000
114	A	550	LYS	1	0.934	0.973	65.941	0.004	0.004	0.000	0.000	0.000	0.000
115	A	551	ASP	-1	-0.915	-0.966	67.220	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	552	ALA	0	-0.046	-0.016	69.217	0.000	0.000	0.000	0.000	0.000	0.000
117	A	553	ILE	0	0.033	0.014	63.365	0.000	0.000	0.000	0.000	0.000	0.000
118	A	554	LEU	0	-0.023	-0.022	65.716	0.000	0.000	0.000	0.000	0.000	0.000
119	A	555	LYS	1	0.944	0.986	68.524	0.006	0.006	0.000	0.000	0.000	0.000
120	A	556	TYR	0	0.006	-0.003	65.626	0.000	0.000	0.000	0.000	0.000	0.000
121	A	557	ASN	0	-0.085	-0.050	64.655	0.000	0.000	0.000	0.000	0.000	0.000
122	A	558	VAL	0	0.119	0.079	67.117	0.000	0.000	0.000	0.000	0.000	0.000
123	A	559	ALA	0	-0.028	0.004	66.464	0.000	0.000	0.000	0.000	0.000	0.000
124	A	560	TYR	0	-0.018	-0.026	61.208	0.000	0.000	0.000	0.000	0.000	0.000
125	A	561	SER	0	0.008	-0.019	65.061	0.000	0.000	0.000	0.000	0.000	0.000
126	A	562	LYS	1	0.927	0.964	66.631	0.002	0.002	0.000	0.000	0.000	0.000
127	A	563	LYS	1	0.881	0.941	61.562	0.002	0.002	0.000	0.000	0.000	0.000
128	A	564	TRP	0	0.006	0.004	60.178	0.000	0.000	0.000	0.000	0.000	0.000
129	A	565	ASP	-1	-0.762	-0.871	59.571	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	566	PHE	0	0.041	-0.010	60.460	0.000	0.000	0.000	0.000	0.000	0.000
131	A	567	THR	0	-0.023	-0.010	59.159	0.000	0.000	0.000	0.000	0.000	0.000
132	A	568	ALA	0	0.026	0.018	56.318	0.000	0.000	0.000	0.000	0.000	0.000
133	A	569	LEU	0	-0.002	0.005	58.299	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	570	VAL	0	-0.027	-0.019	60.753	0.000	0.000	0.000	0.000	0.000	0.000
135	A	571	ASP	-1	-0.949	-0.974	57.972	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	572	PHE	0	0.047	0.009	56.937	0.000	0.000	0.000	0.000	0.000	0.000
137	A	573	TRP	0	0.012	0.000	59.617	0.000	0.000	0.000	0.000	0.000	0.000
138	A	574	ASP	-1	-0.820	-0.914	63.157	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	575	LYS	1	0.843	0.944	60.834	0.006	0.006	0.000	0.000	0.000	0.000
140	A	576	VAL	0	-0.065	-0.027	56.654	0.000	0.000	0.000	0.000	0.000	0.000
141	A	577	LEU	0	-0.061	-0.014	59.509	0.000	0.000	0.000	0.000	0.000	0.000
142	A	578	GLU	-1	-0.904	-0.941	61.611	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	579	GLU	-1	-0.847	-0.933	64.359	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	580	ALA	0	0.006	-0.003	66.574	0.000	0.000	0.000	0.000	0.000	0.000
145	A	581	GLU	-1	-0.872	-0.930	60.164	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	582	ALA	0	0.029	0.016	64.535	0.000	0.000	0.000	0.000	0.000	0.000
147	A	583	GLN	0	-0.092	-0.065	65.964	0.000	0.000	0.000	0.000	0.000	0.000
148	A	584	HIS	0	0.040	0.022	64.226	0.000	0.000	0.000	0.000	0.000	0.000
149	A	585	LEU	0	-0.018	-0.011	62.035	0.000	0.000	0.000	0.000	0.000	0.000
150	A	586	TYR	0	-0.018	-0.009	65.461	0.000	0.000	0.000	0.000	0.000	0.000
151	A	587	GLN	0	-0.067	-0.058	68.578	0.000	0.000	0.000	0.000	0.000	0.000
152	A	588	SER	0	0.014	0.022	67.741	0.000	0.000	0.000	0.000	0.000	0.000
153	A	589	ILE	0	0.036	0.026	61.853	0.000	0.000	0.000	0.000	0.000	0.000
154	A	590	LEU	0	0.009	-0.011	63.824	0.000	0.000	0.000	0.000	0.000	0.000
155	A	591	PRO	0	-0.022	-0.007	66.296	0.000	0.000	0.000	0.000	0.000	0.000
156	A	592	ASP	-1	-0.864	-0.926	66.209	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	593	MET	0	-0.072	-0.032	60.861	0.000	0.000	0.000	0.000	0.000	0.000
158	A	594	VAL	0	-0.006	-0.002	64.909	0.000	0.000	0.000	0.000	0.000	0.000
159	A	595	LYS	1	0.972	1.002	67.833	0.012	0.012	0.000	0.000	0.000	0.000
160	A	596	ILE	0	0.014	-0.002	62.000	0.000	0.000	0.000	0.000	0.000	0.000
161	A	597	ALA	0	-0.005	0.013	64.500	0.000	0.000	0.000	0.000	0.000	0.000
162	A	598	LEU	0	0.022	-0.014	65.573	0.000	0.000	0.000	0.000	0.000	0.000
163	A	599	CYS	0	-0.019	0.005	67.940	0.000	0.000	0.000	0.000	0.000	0.000
164	A	600	LEU	0	0.028	0.017	62.686	0.000	0.000	0.000	0.000	0.000	0.000
165	A	601	PRO	0	0.003	0.004	66.292	0.000	0.000	0.000	0.000	0.000	0.000
166	A	602	ASN	0	-0.038	-0.031	68.650	0.000	0.000	0.000	0.000	0.000	0.000
167	A	603	ILE	0	-0.001	0.016	63.239	0.000	0.000	0.000	0.000	0.000	0.000
168	A	604	CYS	0	-0.052	-0.038	61.289	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	605	THR	0	-0.030	-0.028	63.943	0.000	0.000	0.000	0.000	0.000	0.000
170	A	606	GLN	0	-0.044	-0.037	61.486	0.000	0.000	0.000	0.000	0.000	0.000
171	A	607	PRO	0	-0.014	-0.003	62.503	0.000	0.000	0.000	0.000	0.000	0.000
172	A	608	ILE	0	0.020	0.011	56.423	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	609	PRO	0	-0.004	0.012	55.226	0.001	0.001	0.000	0.000	0.000	0.000
174	A	610	LEU	0	-0.040	-0.026	54.135	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	611	LEU	0	-0.019	-0.020	49.122	0.000	0.000	0.000	0.000	0.000	0.000
176	A	612	LYS	1	0.875	0.901	49.682	0.010	0.010	0.000	0.000	0.000	0.000
177	A	613	GLN	0	-0.043	-0.053	44.630	0.000	0.000	0.000	0.000	0.000	0.000
178	A	614	LYS	1	0.910	0.951	45.325	0.011	0.011	0.000	0.000	0.000	0.000
179	A	615	MET	0	-0.064	0.025	46.904	0.000	0.000	0.000	0.000	0.000	0.000
180	A	616	ASN	0	0.034	0.022	44.643	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	617	HIS	0	-0.027	-0.024	47.766	0.000	0.000	0.000	0.000	0.000	0.000
182	A	618	SER	0	0.023	0.036	49.015	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	619	VAL	0	-0.015	-0.013	50.764	0.001	0.001	0.000	0.000	0.000	0.000
184	A	620	THR	0	-0.009	-0.014	52.370	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	621	MET	0	-0.030	-0.009	54.228	0.001	0.001	0.000	0.000	0.000	0.000
186	A	622	SER	0	0.029	0.005	55.558	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	623	GLN	0	0.039	-0.009	52.924	0.001	0.001	0.000	0.000	0.000	0.000
188	A	624	GLU	-1	-0.852	-0.929	56.648	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	625	GLN	0	-0.022	-0.014	59.052	0.000	0.000	0.000	0.000	0.000	0.000
190	A	626	ILE	0	-0.013	-0.003	53.034	0.001	0.001	0.000	0.000	0.000	0.000
191	A	627	ALA	0	0.064	0.044	57.126	0.001	0.001	0.000	0.000	0.000	0.000
192	A	628	SER	0	-0.016	-0.012	58.923	0.001	0.001	0.000	0.000	0.000	0.000
193	A	629	LEU	0	-0.006	-0.012	57.416	0.001	0.001	0.000	0.000	0.000	0.000
194	A	630	LEU	0	0.023	0.003	53.594	0.001	0.001	0.000	0.000	0.000	0.000
195	A	631	ALA	0	0.000	0.014	57.700	0.001	0.001	0.000	0.000	0.000	0.000
196	A	632	ASN	0	-0.065	-0.057	60.999	0.001	0.001	0.000	0.000	0.000	0.000
197	A	633	ALA	0	-0.008	0.006	56.733	0.001	0.001	0.000	0.000	0.000	0.000
198	A	634	PHE	0	0.017	0.001	58.310	0.001	0.001	0.000	0.000	0.000	0.000
199	A	635	PHE	0	0.002	-0.002	59.578	0.001	0.001	0.000	0.000	0.000	0.000
200	A	636	CYS	0	-0.090	-0.025	60.709	0.001	0.001	0.000	0.000	0.000	0.000
201	A	637	THR	0	0.072	0.040	61.725	0.001	0.001	0.000	0.000	0.000	0.000
202	A	638	PHE	0	-0.025	-0.009	59.031	0.000	0.000	0.000	0.000	0.000	0.000
203	A	639	PRO	0	0.032	0.036	61.755	0.001	0.001	0.000	0.000	0.000	0.000
204	A	640	ARG	1	0.920	0.936	61.736	0.005	0.005	0.000	0.000	0.000	0.000
205	A	641	ARG	1	0.816	0.906	53.561	0.010	0.010	0.000	0.000	0.000	0.000
206	A	642	ASN	0	0.055	0.035	57.305	0.000	0.000	0.000	0.000	0.000	0.000
207	A	643	ALA	0	-0.024	0.017	58.894	0.000	0.000	0.000	0.000	0.000	0.000
208	A	644	LYS	1	0.924	0.954	53.994	0.005	0.005	0.000	0.000	0.000	0.000
209	A	645	MET	0	0.011	-0.004	56.752	0.000	0.000	0.000	0.000	0.000	0.000
210	A	646	LYS	1	0.990	0.988	56.716	0.004	0.004	0.000	0.000	0.000	0.000
211	A	647	SER	0	-0.010	-0.011	56.674	0.000	0.000	0.000	0.000	0.000	0.000
212	A	648	GLU	-1	-0.861	-0.932	57.025	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	649	TYR	0	0.036	0.007	54.906	0.000	0.000	0.000	0.000	0.000	0.000
214	A	650	SER	0	-0.047	-0.017	51.949	0.000	0.000	0.000	0.000	0.000	0.000
215	A	651	SER	0	-0.008	-0.017	49.665	0.000	0.000	0.000	0.000	0.000	0.000
216	A	652	TYR	0	-0.013	0.007	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	653	PRO	0	0.017	0.028	47.575	0.001	0.001	0.000	0.000	0.000	0.000
218	A	654	ASP	-1	-0.938	-0.961	49.779	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	655	ILE	0	-0.006	-0.011	51.822	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	656	ASN	0	-0.020	-0.025	54.407	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	657	PHE	0	0.047	0.011	54.221	0.000	0.000	0.000	0.000	0.000	0.000
222	A	658	ASN	0	0.061	0.034	56.432	0.000	0.000	0.000	0.000	0.000	0.000
223	A	659	ARG	1	0.919	0.960	50.265	0.006	0.006	0.000	0.000	0.000	0.000
224	A	660	LEU	0	-0.026	-0.009	51.806	0.000	0.000	0.000	0.000	0.000	0.000
225	A	661	PHE	0	0.008	0.011	54.794	0.000	0.000	0.000	0.000	0.000	0.000
226	A	662	GLU	-1	-0.948	-0.955	54.252	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	663	GLY	0	-0.054	-0.037	54.848	0.000	0.000	0.000	0.000	0.000	0.000
228	A	664	ARG	1	0.913	0.926	54.952	0.003	0.003	0.000	0.000	0.000	0.000
229	A	665	SER	0	-0.021	-0.004	49.583	0.000	0.000	0.000	0.000	0.000	0.000
230	A	666	SER	0	0.097	0.047	49.945	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	667	ARG	1	0.842	0.914	46.402	0.012	0.012	0.000	0.000	0.000	0.000
232	A	668	LYS	1	0.901	0.969	49.503	0.007	0.007	0.000	0.000	0.000	0.000
233	A	669	PRO	0	0.072	0.035	52.169	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	670	GLU	-1	-0.837	-0.911	49.450	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	671	LYS	1	0.759	0.882	47.458	0.012	0.012	0.000	0.000	0.000	0.000
236	A	672	LEU	0	-0.006	0.005	51.079	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	673	LYS	1	1.015	1.011	53.656	0.014	0.014	0.000	0.000	0.000	0.000
238	A	674	THR	0	-0.012	-0.006	48.898	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	675	LEU	0	-0.024	-0.014	52.150	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	676	PHE	0	-0.004	-0.017	54.151	0.000	0.000	0.000	0.000	0.000	0.000
241	A	677	CYS	0	-0.038	0.019	53.839	0.000	0.000	0.000	0.000	0.000	0.000
242	A	678	TYR	0	0.013	0.010	53.530	0.000	0.000	0.000	0.000	0.000	0.000
243	A	679	PHE	0	0.012	-0.014	55.478	0.000	0.000	0.000	0.000	0.000	0.000
244	A	680	ARG	1	0.938	0.994	58.906	0.015	0.015	0.000	0.000	0.000	0.000
245	A	681	ARG	1	0.880	0.942	53.261	0.022	0.022	0.000	0.000	0.000	0.000
246	A	682	VAL	0	0.001	0.004	57.232	0.000	0.000	0.000	0.000	0.000	0.000
247	A	683	THR	0	-0.133	-0.086	59.974	0.000	0.000	0.000	0.000	0.000	0.000
248	A	684	GLU	-1	-0.904	-0.950	62.580	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	685	LYS	1	0.924	0.957	60.410	0.019	0.019	0.000	0.000	0.000	0.000
250	A	686	LYS	1	0.890	0.966	61.148	0.014	0.014	0.000	0.000	0.000	0.000
251	A	687	PRO	0	0.014	0.028	57.271	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	688	THR	0	-0.025	-0.032	58.182	0.000	0.000	0.000	0.000	0.000	0.000
253	A	689	GLY	0	0.025	0.028	55.070	0.000	0.000	0.000	0.000	0.000	0.000
254	A	690	LEU	0	-0.064	-0.028	54.395	0.001	0.001	0.000	0.000	0.000	0.000
255	A	691	VAL	0	0.006	0.003	49.642	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	692	THR	0	-0.013	-0.011	48.751	0.001	0.001	0.000	0.000	0.000	0.000
257	A	693	PHE	0	-0.029	-0.011	47.866	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	694	THR	0	0.034	-0.018	45.079	0.001	0.001	0.000	0.000	0.000	0.000
259	A	695	ARG	1	0.726	0.872	44.862	0.015	0.015	0.000	0.000	0.000	0.000
260	A	696	GLN	0	-0.025	-0.018	39.080	0.001	0.001	0.000	0.000	0.000	0.000
261	A	697	SER	0	0.012	-0.010	41.435	0.000	0.000	0.000	0.000	0.000	0.000
262	A	698	LEU	0	-0.009	-0.007	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	699	GLU	-1	-0.954	-0.991	39.889	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	700	ASP	-1	-0.903	-0.930	38.042	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	701	PHE	0	-0.092	-0.051	32.968	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	702	PRO	0	0.013	-0.002	30.062	0.001	0.001	0.000	0.000	0.000	0.000
267	A	703	GLU	-1	-0.843	-0.897	28.938	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	704	TRP	0	0.008	-0.019	25.358	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	705	GLU	-1	-0.884	-0.941	23.839	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	706	ARG	1	0.842	0.914	24.412	0.021	0.021	0.000	0.000	0.000	0.000
271	A	707	CYS	0	-0.035	0.016	25.862	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	708	ASP	-1	-0.895	-0.959	25.068	-0.076	-0.076	0.000	0.000	0.000	0.000
273	A	709	LYS	1	0.949	0.983	26.385	0.058	0.058	0.000	0.000	0.000	0.000
274	A	710	PRO	0	0.004	0.006	23.753	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	711	LEU	0	0.021	0.000	19.147	0.010	0.010	0.000	0.000	0.000	0.000
276	A	712	THR	0	-0.035	-0.035	23.436	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	713	ARG	1	0.837	0.904	24.451	0.085	0.085	0.000	0.000	0.000	0.000
278	A	714	LEU	0	0.004	0.009	21.500	0.008	0.008	0.000	0.000	0.000	0.000
279	A	715	HIS	0	-0.066	-0.026	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	716	VAL	0	0.026	0.011	22.078	0.008	0.008	0.000	0.000	0.000	0.000
281	A	717	THR	0	0.004	-0.026	25.585	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	718	TYR	0	0.012	0.019	26.009	0.007	0.007	0.000	0.000	0.000	0.000
283	A	719	GLU	-1	-0.909	-0.960	28.103	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	720	GLY	0	0.036	0.005	31.719	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	721	THR	0	-0.019	-0.016	33.758	0.000	0.000	0.000	0.000	0.000	0.000
286	A	722	ILE	0	0.035	0.011	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	723	GLU	-1	-0.885	-0.954	35.788	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	724	GLY	0	-0.004	0.000	38.883	0.001	0.001	0.000	0.000	0.000	0.000
289	A	725	ASN	0	-0.009	0.002	35.333	0.001	0.001	0.000	0.000	0.000	0.000
290	A	726	GLY	0	0.045	0.027	36.164	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	727	ARG	1	0.851	0.940	36.813	0.039	0.039	0.000	0.000	0.000	0.000
292	A	728	GLY	0	0.062	0.027	39.588	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	729	MET	0	-0.048	-0.022	34.227	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	730	LEU	0	-0.033	0.015	35.532	0.003	0.003	0.000	0.000	0.000	0.000
295	A	731	GLN	0	0.036	0.016	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	732	VAL	0	-0.007	-0.013	32.407	0.003	0.003	0.000	0.000	0.000	0.000
297	A	733	ASP	-1	-0.851	-0.939	35.438	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	734	PHE	0	-0.073	-0.057	31.505	0.000	0.000	0.000	0.000	0.000	0.000
299	A	735	ALA	0	0.046	0.044	35.447	0.002	0.002	0.000	0.000	0.000	0.000
300	A	736	ASN	0	-0.037	-0.023	37.374	0.002	0.002	0.000	0.000	0.000	0.000
301	A	737	ARG	1	0.972	0.990	39.754	0.008	0.008	0.000	0.000	0.000	0.000
302	A	738	PHE	0	-0.055	-0.025	41.008	0.000	0.000	0.000	0.000	0.000	0.000
303	A	739	VAL	0	0.086	0.041	42.607	0.000	0.000	0.000	0.000	0.000	0.000
304	A	740	GLY	0	0.057	0.032	43.132	0.001	0.001	0.000	0.000	0.000	0.000
305	A	741	GLY	0	0.030	0.016	42.964	0.001	0.001	0.000	0.000	0.000	0.000
306	A	742	GLY	0	-0.041	-0.027	43.755	0.001	0.001	0.000	0.000	0.000	0.000
307	A	743	VAL	0	0.029	0.004	46.138	0.001	0.001	0.000	0.000	0.000	0.000
308	A	744	THR	0	0.007	0.017	47.485	0.000	0.000	0.000	0.000	0.000	0.000
309	A	745	GLY	0	0.024	-0.012	49.555	0.001	0.001	0.000	0.000	0.000	0.000
310	A	746	ALA	0	-0.082	-0.011	47.649	0.000	0.000	0.000	0.000	0.000	0.000
311	A	747	GLY	0	0.081	0.020	44.059	0.001	0.001	0.000	0.000	0.000	0.000
312	A	748	LEU	0	-0.039	-0.026	42.957	0.000	0.000	0.000	0.000	0.000	0.000
313	A	749	VAL	0	0.020	0.024	37.690	0.000	0.000	0.000	0.000	0.000	0.000
314	A	750	GLN	0	0.043	0.022	35.330	0.002	0.002	0.000	0.000	0.000	0.000
315	A	751	GLU	-1	-0.685	-0.828	38.168	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	752	GLU	-1	-0.875	-0.941	40.283	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	753	ILE	0	-0.022	-0.002	40.072	0.001	0.001	0.000	0.000	0.000	0.000
318	A	754	ARG	1	0.932	0.955	39.779	0.035	0.035	0.000	0.000	0.000	0.000
319	A	755	PHE	0	-0.007	-0.011	42.873	0.001	0.001	0.000	0.000	0.000	0.000
320	A	756	LEU	0	-0.032	-0.018	45.830	0.001	0.001	0.000	0.000	0.000	0.000
321	A	757	ILE	0	-0.028	-0.002	42.853	0.001	0.001	0.000	0.000	0.000	0.000
322	A	758	ASN	0	0.032	0.018	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	759	PRO	0	0.036	0.013	47.688	0.000	0.000	0.000	0.000	0.000	0.000
324	A	760	GLU	-1	-0.816	-0.908	50.301	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	761	LEU	0	0.031	0.016	44.202	0.000	0.000	0.000	0.000	0.000	0.000
326	A	762	ILE	0	-0.010	0.007	48.238	0.001	0.001	0.000	0.000	0.000	0.000
327	A	763	VAL	0	0.002	0.011	50.035	0.001	0.001	0.000	0.000	0.000	0.000
328	A	764	SER	0	-0.036	-0.022	47.736	0.001	0.001	0.000	0.000	0.000	0.000
329	A	765	ARG	1	0.814	0.879	46.698	0.014	0.014	0.000	0.000	0.000	0.000
330	A	766	LEU	0	-0.040	0.000	50.477	0.001	0.001	0.000	0.000	0.000	0.000
331	A	767	PHE	0	0.035	0.010	50.630	0.001	0.001	0.000	0.000	0.000	0.000
332	A	768	THR	0	-0.004	0.008	46.167	0.000	0.000	0.000	0.000	0.000	0.000
333	A	769	GLU	-1	-0.854	-0.903	48.383	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	770	VAL	0	-0.015	0.014	43.679	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	771	LEU	0	0.001	0.000	40.068	0.000	0.000	0.000	0.000	0.000	0.000
336	A	772	ASP	-1	-0.833	-0.898	41.113	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	773	HIS	0	-0.053	-0.049	36.014	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	774	ASN	0	-0.021	-0.010	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	775	GLU	-1	-0.744	-0.863	38.341	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	776	CYS	0	-0.032	0.003	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	777	LEU	0	0.030	0.008	40.167	0.002	0.002	0.000	0.000	0.000	0.000
342	A	778	ILE	0	0.009	0.012	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	779	ILE	0	-0.012	-0.013	42.902	0.002	0.002	0.000	0.000	0.000	0.000
344	A	780	THR	0	-0.001	-0.008	44.401	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	781	GLY	0	0.034	0.007	46.430	0.002	0.002	0.000	0.000	0.000	0.000
346	A	782	THR	0	-0.054	-0.006	46.165	0.001	0.001	0.000	0.000	0.000	0.000
347	A	783	GLU	-1	-0.878	-0.946	47.714	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	784	GLN	0	-0.088	-0.051	44.528	0.000	0.000	0.000	0.000	0.000	0.000
349	A	785	TYR	0	0.009	-0.028	48.118	0.001	0.001	0.000	0.000	0.000	0.000
350	A	786	SER	0	-0.015	0.000	48.934	0.001	0.001	0.000	0.000	0.000	0.000
351	A	787	GLU	-1	-0.836	-0.876	45.942	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	788	TYR	0	-0.037	-0.013	39.943	0.002	0.002	0.000	0.000	0.000	0.000
353	A	789	THR	0	-0.005	0.002	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	790	GLY	0	0.047	0.022	40.903	0.002	0.002	0.000	0.000	0.000	0.000
355	A	791	TYR	0	0.049	-0.002	35.611	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	792	ALA	0	0.023	0.009	40.019	0.002	0.002	0.000	0.000	0.000	0.000
357	A	793	GLU	-1	-0.913	-0.970	40.171	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	794	THR	0	0.002	-0.009	41.017	0.000	0.000	0.000	0.000	0.000	0.000
359	A	795	TYR	0	-0.051	-0.014	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	796	ARG	1	0.964	0.961	44.667	0.016	0.016	0.000	0.000	0.000	0.000
361	A	797	TRP	0	0.021	0.021	47.008	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	798	ALA	0	-0.059	-0.029	47.416	0.000	0.000	0.000	0.000	0.000	0.000
363	A	799	ARG	1	0.949	0.967	48.956	0.024	0.024	0.000	0.000	0.000	0.000
364	A	800	SER	0	0.040	0.018	50.789	0.000	0.000	0.000	0.000	0.000	0.000
365	A	801	HIS	0	-0.087	-0.073	46.376	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	802	GLU	-1	-0.906	-0.958	50.695	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	803	ASP	-1	-0.763	-0.873	48.100	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	804	GLY	0	0.017	0.011	48.676	0.001	0.001	0.000	0.000	0.000	0.000
369	A	805	SER	0	-0.127	-0.066	46.871	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	806	GLU	-1	-0.884	-0.940	47.177	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	807	LYS	1	0.871	0.918	49.632	0.025	0.025	0.000	0.000	0.000	0.000
372	A	808	ASP	-1	-0.723	-0.852	48.980	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	809	ASP	-1	-0.842	-0.935	51.024	-0.028	-0.028	0.000	0.000	0.000	0.000
374	A	810	TRP	0	-0.125	-0.058	50.960	0.001	0.001	0.000	0.000	0.000	0.000
375	A	811	GLN	0	-0.039	-0.047	54.216	0.001	0.001	0.000	0.000	0.000	0.000
376	A	812	ARG	1	0.870	0.923	48.273	0.030	0.030	0.000	0.000	0.000	0.000
377	A	813	CYS	0	-0.015	-0.001	48.694	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	814	CYS	0	-0.012	0.010	45.301	0.000	0.000	0.000	0.000	0.000	0.000
379	A	815	THR	0	0.000	-0.004	42.934	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	816	GLU	-1	-0.854	-0.923	40.877	-0.039	-0.039	0.000	0.000	0.000	0.000
381	A	817	ILE	0	-0.001	0.001	39.883	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	818	VAL	0	-0.044	-0.013	36.362	0.002	0.002	0.000	0.000	0.000	0.000
383	A	819	ALA	0	0.014	0.029	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	820	ILE	0	-0.004	-0.014	32.515	0.001	0.001	0.000	0.000	0.000	0.000
385	A	821	ASP	-1	-0.791	-0.882	35.447	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	822	ALA	0	0.005	0.007	30.971	0.000	0.000	0.000	0.000	0.000	0.000
387	A	823	LEU	0	-0.039	-0.035	30.674	0.003	0.003	0.000	0.000	0.000	0.000
388	A	824	HIS	0	-0.024	-0.001	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	825	PHE	0	-0.023	-0.026	28.193	0.002	0.002	0.000	0.000	0.000	0.000
390	A	826	ARG	1	0.925	0.966	30.966	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	827	ARG	1	0.914	0.933	26.025	-0.037	-0.037	0.000	0.000	0.000	0.000
392	A	828	TYR	0	0.013	-0.005	20.163	0.002	0.002	0.000	0.000	0.000	0.000
393	A	829	LEU	0	0.114	0.036	20.493	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	830	ASP	-1	-0.846	-0.903	24.061	0.021	0.021	0.000	0.000	0.000	0.000
395	A	831	GLN	0	-0.058	-0.015	23.367	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	832	PHE	0	0.017	0.004	18.802	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	833	VAL	0	-0.009	0.008	22.382	0.001	0.001	0.000	0.000	0.000	0.000
398	A	834	PRO	0	0.037	0.013	23.109	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	835	GLU	-1	-0.929	-0.961	25.092	0.002	0.002	0.000	0.000	0.000	0.000
400	A	836	LYS	1	0.921	0.958	26.878	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	837	VAL	0	0.054	0.035	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	838	ARG	1	0.950	0.977	25.490	0.011	0.011	0.000	0.000	0.000	0.000
403	A	839	ARG	1	0.755	0.861	27.852	0.016	0.016	0.000	0.000	0.000	0.000
404	A	840	GLU	-1	-0.764	-0.880	27.252	-0.026	-0.026	0.000	0.000	0.000	0.000
405	A	841	LEU	0	-0.015	-0.009	24.467	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	842	ASN	0	0.024	0.013	28.157	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	843	LYS	1	0.802	0.921	31.761	0.022	0.022	0.000	0.000	0.000	0.000
408	A	844	ALA	0	0.012	-0.004	29.580	0.000	0.000	0.000	0.000	0.000	0.000
409	A	845	TYR	0	0.000	-0.010	30.720	0.000	0.000	0.000	0.000	0.000	0.000
410	A	846	CYS	0	-0.056	-0.006	32.281	0.000	0.000	0.000	0.000	0.000	0.000
411	A	847	GLY	0	0.048	0.013	35.033	0.001	0.001	0.000	0.000	0.000	0.000
412	A	848	PHE	0	-0.023	-0.024	29.206	0.000	0.000	0.000	0.000	0.000	0.000
413	A	849	LEU	0	0.045	0.028	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	850	ARG	1	0.773	0.880	36.275	0.043	0.043	0.000	0.000	0.000	0.000
415	A	851	PRO	0	0.047	0.016	39.630	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	852	GLY	0	-0.015	0.001	40.929	0.002	0.002	0.000	0.000	0.000	0.000
417	A	853	VAL	0	-0.036	-0.019	40.132	0.000	0.000	0.000	0.000	0.000	0.000
418	A	854	PRO	0	0.042	0.028	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	855	PRO	0	0.075	0.033	34.626	0.000	0.000	0.000	0.000	0.000	0.000
420	A	856	GLU	-1	-0.935	-0.964	36.488	-0.057	-0.057	0.000	0.000	0.000	0.000
421	A	857	ASN	0	-0.077	-0.063	38.100	0.001	0.001	0.000	0.000	0.000	0.000
422	A	858	LEU	0	-0.029	0.004	36.044	0.003	0.003	0.000	0.000	0.000	0.000
423	A	859	SER	0	-0.001	-0.014	36.764	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	860	ALA	0	-0.017	0.000	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	861	VAL	0	-0.002	-0.001	30.973	0.005	0.005	0.000	0.000	0.000	0.000
426	A	862	ALA	0	-0.004	0.006	31.400	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	863	THR	0	0.011	-0.035	28.354	0.007	0.007	0.000	0.000	0.000	0.000
428	A	864	GLY	0	0.071	0.015	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	865	ASN	0	0.045	0.041	25.694	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	866	TRP	0	-0.026	-0.002	27.857	0.005	0.005	0.000	0.000	0.000	0.000
431	A	867	GLY	0	0.039	0.005	28.548	0.001	0.001	0.000	0.000	0.000	0.000
432	A	868	CYS	0	-0.104	-0.032	26.435	0.002	0.002	0.000	0.000	0.000	0.000
433	A	869	GLY	0	0.055	0.043	28.594	0.001	0.001	0.000	0.000	0.000	0.000
434	A	870	ALA	0	-0.001	-0.012	31.080	0.003	0.003	0.000	0.000	0.000	0.000
435	A	871	PHE	0	-0.042	-0.025	32.163	0.003	0.003	0.000	0.000	0.000	0.000
436	A	872	GLY	0	0.020	0.023	29.015	0.001	0.001	0.000	0.000	0.000	0.000
437	A	873	GLY	0	-0.020	0.001	26.597	0.002	0.002	0.000	0.000	0.000	0.000
438	A	874	ASP	-1	-0.810	-0.927	19.935	-0.034	-0.034	0.000	0.000	0.000	0.000
439	A	875	ALA	0	0.037	-0.001	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	876	ARG	1	0.882	0.955	16.404	0.086	0.086	0.000	0.000	0.000	0.000
441	A	877	LEU	0	0.020	0.014	19.435	-0.014	-0.014	0.000	0.000	0.000	0.000
442	A	878	LYS	1	0.886	0.941	20.398	0.025	0.025	0.000	0.000	0.000	0.000
443	A	879	ALA	0	0.001	0.009	21.033	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	880	LEU	0	0.015	0.010	16.597	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	881	ILE	0	0.000	-0.006	20.799	0.001	0.001	0.000	0.000	0.000	0.000
446	A	882	GLN	0	0.018	0.016	23.713	0.004	0.004	0.000	0.000	0.000	0.000
447	A	883	LEU	0	0.009	0.010	20.709	0.000	0.000	0.000	0.000	0.000	0.000
448	A	884	LEU	0	-0.006	-0.002	20.463	0.000	0.000	0.000	0.000	0.000	0.000
449	A	885	ALA	0	-0.014	-0.006	24.255	0.004	0.004	0.000	0.000	0.000	0.000
450	A	886	ALA	0	0.008	-0.009	27.304	0.004	0.004	0.000	0.000	0.000	0.000
451	A	887	ALA	0	0.003	0.018	25.130	0.002	0.002	0.000	0.000	0.000	0.000
452	A	888	ALA	0	-0.043	-0.020	27.210	0.003	0.003	0.000	0.000	0.000	0.000
453	A	889	ALA	0	-0.038	-0.025	29.174	0.005	0.005	0.000	0.000	0.000	0.000
454	A	890	GLU	-1	-0.923	-0.966	30.543	-0.061	-0.061	0.000	0.000	0.000	0.000
455	A	891	ARG	1	0.875	0.939	30.632	0.056	0.056	0.000	0.000	0.000	0.000
456	A	892	ASP	-1	-0.799	-0.863	28.732	-0.102	-0.102	0.000	0.000	0.000	0.000
457	A	893	VAL	0	0.008	0.001	26.536	0.008	0.008	0.000	0.000	0.000	0.000
458	A	894	VAL	0	-0.009	-0.007	27.853	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	895	TYR	0	-0.038	-0.038	25.125	0.007	0.007	0.000	0.000	0.000	0.000
460	A	896	PHE	0	0.008	-0.006	27.387	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	897	THR	0	-0.053	-0.063	24.025	0.005	0.005	0.000	0.000	0.000	0.000
462	A	898	PHE	0	-0.057	-0.026	27.291	0.004	0.004	0.000	0.000	0.000	0.000
463	A	899	GLY	0	0.039	0.013	29.452	0.004	0.004	0.000	0.000	0.000	0.000
464	A	900	ASP	-1	-0.842	-0.910	23.352	-0.070	-0.070	0.000	0.000	0.000	0.000
465	A	901	SER	0	0.023	0.004	23.913	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	902	GLU	-1	-0.947	-0.965	18.341	-0.091	-0.091	0.000	0.000	0.000	0.000
467	A	903	LEU	0	-0.025	-0.003	19.175	-0.020	-0.020	0.000	0.000	0.000	0.000
468	A	904	MET	0	-0.045	0.002	20.233	-0.012	-0.012	0.000	0.000	0.000	0.000
469	A	905	ARG	1	0.971	0.982	17.898	0.126	0.126	0.000	0.000	0.000	0.000
470	A	906	ASP	-1	-0.810	-0.887	15.490	-0.211	-0.211	0.000	0.000	0.000	0.000
471	A	907	ILE	0	-0.032	-0.026	16.049	-0.030	-0.030	0.000	0.000	0.000	0.000
472	A	908	TYR	0	0.014	0.000	18.212	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	909	SER	0	-0.004	0.004	13.377	-0.032	-0.032	0.000	0.000	0.000	0.000
474	A	910	MET	0	-0.028	0.009	11.415	-0.055	-0.055	0.000	0.000	0.000	0.000
475	A	911	HIS	0	-0.009	-0.012	14.630	-0.025	-0.025	0.000	0.000	0.000	0.000
476	A	912	THR	0	0.018	-0.001	15.936	0.019	0.019	0.000	0.000	0.000	0.000
477	A	913	PHE	0	0.013	0.022	8.486	0.045	0.045	0.000	0.000	0.000	0.000
478	A	914	LEU	0	-0.012	-0.023	13.518	0.003	0.003	0.000	0.000	0.000	0.000
479	A	915	THR	0	-0.019	-0.015	15.472	0.031	0.031	0.000	0.000	0.000	0.000
480	A	916	GLU	-1	-0.955	-0.976	14.157	-0.463	-0.463	0.000	0.000	0.000	0.000
481	A	917	ARG	1	0.729	0.840	9.688	0.798	0.798	0.000	0.000	0.000	0.000
482	A	918	LYS	1	0.898	0.952	15.592	0.230	0.230	0.000	0.000	0.000	0.000
483	A	919	LEU	0	-0.031	-0.005	13.616	0.034	0.034	0.000	0.000	0.000	0.000
484	A	920	ASN	0	-0.003	0.009	18.228	0.002	0.002	0.000	0.000	0.000	0.000
485	A	921	VAL	0	0.071	0.010	20.417	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	922	GLY	0	0.049	0.033	21.652	0.003	0.003	0.000	0.000	0.000	0.000
487	A	923	LYS	1	0.862	0.922	17.401	0.123	0.123	0.000	0.000	0.000	0.000
488	A	924	VAL	0	0.060	0.032	16.840	0.002	0.002	0.000	0.000	0.000	0.000
489	A	925	TYR	0	0.030	0.008	17.933	0.013	0.013	0.000	0.000	0.000	0.000
490	A	926	ARG	1	0.830	0.883	18.633	0.068	0.068	0.000	0.000	0.000	0.000
491	A	927	LEU	0	0.020	0.017	12.586	0.024	0.024	0.000	0.000	0.000	0.000
492	A	928	LEU	0	-0.003	0.008	15.693	0.022	0.022	0.000	0.000	0.000	0.000
493	A	929	LEU	0	-0.025	-0.019	17.858	0.021	0.021	0.000	0.000	0.000	0.000
494	A	930	ARG	1	0.828	0.903	11.483	-0.059	-0.059	0.000	0.000	0.000	0.000
495	A	931	TYR	0	0.033	0.010	13.538	0.007	0.007	0.000	0.000	0.000	0.000
496	A	932	TYR	0	0.063	0.014	15.643	0.021	0.021	0.000	0.000	0.000	0.000
497	A	933	ARG	1	0.861	0.931	18.615	-0.027	-0.027	0.000	0.000	0.000	0.000
498	A	934	GLU	-1	-0.864	-0.929	13.056	0.167	0.167	0.000	0.000	0.000	0.000
499	A	935	GLU	-1	-0.869	-0.930	12.575	0.267	0.267	0.000	0.000	0.000	0.000
500	A	936	CYS	0	-0.127	-0.059	16.394	-0.013	-0.013	0.000	0.000	0.000	0.000
501	A	937	ARG	1	0.846	0.924	19.917	-0.075	-0.075	0.000	0.000	0.000	0.000
502	A	938	ASP	-1	-0.896	-0.940	21.376	0.078	0.078	0.000	0.000	0.000	0.000
503	A	939	CYS	0	-0.009	0.026	19.825	0.011	0.011	0.000	0.000	0.000	0.000
504	A	940	SER	0	-0.046	-0.023	22.176	-0.011	-0.011	0.000	0.000	0.000	0.000
505	A	941	SER	0	0.028	0.000	21.552	0.000	0.000	0.000	0.000	0.000	0.000
506	A	942	PRO	0	-0.037	-0.022	24.179	-0.006	-0.006	0.000	0.000	0.000	0.000
507	A	943	GLY	0	-0.015	-0.008	20.643	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	944	PRO	0	-0.020	-0.024	16.540	0.004	0.004	0.000	0.000	0.000	0.000
509	A	945	ASP	-1	-0.845	-0.915	14.492	0.196	0.196	0.000	0.000	0.000	0.000
510	A	946	THR	0	0.031	0.029	9.587	0.050	0.050	0.000	0.000	0.000	0.000
511	A	947	LYS	1	0.878	0.959	12.497	-0.062	-0.062	0.000	0.000	0.000	0.000
512	A	948	LEU	0	0.047	0.016	11.977	0.002	0.002	0.000	0.000	0.000	0.000
513	A	949	TYR	0	0.007	-0.023	12.086	-0.013	-0.013	0.000	0.000	0.000	0.000
514	A	950	PRO	0	0.044	0.014	8.090	-0.087	-0.087	0.000	0.000	0.000	0.000
515	A	951	PHE	0	0.032	0.024	7.251	-0.059	-0.059	0.000	0.000	0.000	0.000
516	A	952	ILE	0	-0.021	-0.014	8.728	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	953	TYR	0	0.021	0.003	6.223	0.006	0.006	0.000	0.000	0.000	0.000
518	A	954	HIS	0	0.020	0.011	4.303	-0.197	-0.069	0.001	-0.052	-0.077	0.000
519	A	955	ALA	0	-0.042	-0.027	5.218	0.059	0.084	0.000	-0.001	-0.023	0.000
520	A	956	ALA	0	-0.067	-0.036	8.713	0.008	0.008	0.000	0.000	0.000	0.000
521	A	957	GLU	-1	-0.814	-0.867	5.841	-1.092	-1.092	0.000	0.000	0.000	0.000
522	A	958	SER	0	-0.061	-0.021	5.294	-0.008	-0.008	0.000	0.000	0.000	0.000
523	A	959	NME	0	0.000	0.008	7.324	0.080	0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:437:ACE )