FMO DATABASE

FMODB ID: 1NLLZ

Calculation Name: 2QR6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QR6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NSR4

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5934621.992688
FMO2-HF: Nuclear repulsion	5792606.077141
FMO2-HF: Total energy	-142015.915547
FMO2-MP2: Total energy	-142431.51433

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-1.354	5.377	1.514	-3.359	-4.885	-0.008

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-3	TYR	0	0.005	0.018	2.846	-1.602	1.814	0.070	-1.614	-1.871	0.006
4	A	-2	PHE	0	0.052	0.003	3.026	0.510	1.519	0.043	-0.233	-0.819	0.000
5	A	-1	GLN	0	-0.044	-0.023	2.402	-2.087	0.219	1.401	-1.512	-2.195	-0.014
6	A	0	GLY	0	0.053	0.031	5.476	1.094	1.094	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.027	0.012	7.674	0.616	0.616	0.000	0.000	0.000	0.000
8	A	2	ARG	1	0.907	0.957	7.492	1.241	1.241	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.977	-0.997	9.577	-0.606	-0.606	0.000	0.000	0.000	0.000
10	A	4	HIS	0	-0.003	0.012	11.457	0.312	0.312	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.029	-0.009	13.804	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.905	-0.953	16.622	-0.688	-0.688	0.000	0.000	0.000	0.000
13	A	7	ILE	0	-0.077	-0.042	18.825	0.052	0.052	0.000	0.000	0.000	0.000
14	A	8	GLY	0	-0.001	-0.012	22.272	0.052	0.052	0.000	0.000	0.000	0.000
15	A	9	ILE	0	0.029	0.003	22.228	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	10	GLY	0	-0.017	0.011	21.193	0.032	0.032	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.924	0.963	21.580	0.470	0.470	0.000	0.000	0.000	0.000
18	A	12	GLU	-1	-0.900	-0.942	14.925	-1.054	-1.054	0.000	0.000	0.000	0.000
19	A	13	ALA	0	-0.048	-0.027	18.082	0.073	0.073	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.843	0.912	13.286	0.432	0.432	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.913	0.956	14.966	0.534	0.534	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.051	-0.017	15.763	0.010	0.010	0.000	0.000	0.000	0.000
23	A	17	TYR	0	0.015	0.003	14.853	0.017	0.017	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.052	0.023	19.843	0.027	0.027	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.011	-0.016	22.341	0.017	0.017	0.000	0.000	0.000	0.000
26	A	20	ASP	-1	-0.876	-0.940	24.393	0.008	0.008	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.884	-0.924	21.153	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	22	ILE	0	-0.046	-0.022	18.916	0.017	0.017	0.000	0.000	0.000	0.000
29	A	23	SER	0	-0.004	-0.016	21.523	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	24	VAL	0	0.009	0.020	21.517	0.031	0.031	0.000	0.000	0.000	0.000
31	A	25	VAL	0	-0.035	-0.013	20.456	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	26	SER	0	-0.080	-0.051	22.983	0.038	0.038	0.000	0.000	0.000	0.000
33	A	27	SER	0	0.044	0.014	20.261	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	28	ARG	1	0.880	0.965	22.505	-0.466	-0.466	0.000	0.000	0.000	0.000
35	A	29	ARG	1	0.964	0.981	25.263	-0.298	-0.298	0.000	0.000	0.000	0.000
36	A	30	THR	0	0.029	0.018	28.860	0.011	0.011	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.865	0.937	27.306	-0.349	-0.349	0.000	0.000	0.000	0.000
38	A	32	SER	0	0.017	0.012	32.652	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	33	SER	0	0.047	0.003	35.149	0.006	0.006	0.000	0.000	0.000	0.000
40	A	34	LYS	1	0.939	0.959	36.159	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.901	-0.941	35.274	0.197	0.197	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.084	-0.039	31.885	0.015	0.015	0.000	0.000	0.000	0.000
43	A	37	ASP	-1	-0.873	-0.913	33.006	0.181	0.181	0.000	0.000	0.000	0.000
44	A	38	THR	0	-0.066	-0.057	32.476	0.014	0.014	0.000	0.000	0.000	0.000
45	A	39	THR	0	-0.020	-0.025	34.044	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	40	TRP	0	-0.043	-0.022	31.177	0.014	0.014	0.000	0.000	0.000	0.000
47	A	41	HIS	0	-0.019	-0.009	33.053	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.011	-0.004	32.295	0.013	0.013	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.840	-0.919	34.152	0.081	0.081	0.000	0.000	0.000	0.000
50	A	44	ALA	0	-0.062	-0.035	36.137	0.010	0.010	0.000	0.000	0.000	0.000
51	A	45	TYR	0	0.014	0.012	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	46	LYS	1	0.915	0.942	37.486	-0.138	-0.138	0.000	0.000	0.000	0.000
53	A	47	PHE	0	0.014	0.019	36.793	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.865	-0.936	37.521	0.122	0.122	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.030	-0.011	36.536	0.011	0.011	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.032	-0.016	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	51	PHE	0	0.001	-0.020	33.007	0.001	0.001	0.000	0.000	0.000	0.000
58	A	52	MET	0	0.027	0.035	34.888	0.002	0.002	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.041	0.036	36.861	0.003	0.003	0.000	0.000	0.000	0.000
60	A	54	HIS	0	-0.050	-0.061	35.920	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.011	0.018	38.080	0.000	0.000	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.056	-0.068	41.185	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.790	-0.903	43.231	0.001	0.001	0.000	0.000	0.000	0.000
64	A	58	ALA	0	-0.032	0.007	44.694	0.002	0.002	0.000	0.000	0.000	0.000
65	A	59	LEU	0	-0.017	0.006	41.290	0.002	0.002	0.000	0.000	0.000	0.000
66	A	60	ALA	0	0.002	-0.004	44.480	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	SER	0	0.109	0.061	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	62	PRO	0	0.003	-0.027	49.252	0.003	0.003	0.000	0.000	0.000	0.000
69	A	63	GLU	-1	-0.927	-0.955	50.530	0.030	0.030	0.000	0.000	0.000	0.000
70	A	64	PHE	0	0.042	0.026	43.194	0.004	0.004	0.000	0.000	0.000	0.000
71	A	65	VAL	0	-0.053	-0.025	45.244	0.004	0.004	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.020	-0.011	46.249	0.004	0.004	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.826	-0.898	47.787	0.055	0.055	0.000	0.000	0.000	0.000
74	A	68	MET	0	-0.064	-0.039	39.302	0.005	0.005	0.000	0.000	0.000	0.000
75	A	69	GLY	0	-0.041	-0.002	43.307	0.006	0.006	0.000	0.000	0.000	0.000
76	A	70	LYS	1	0.978	0.989	44.919	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	71	GLN	0	-0.050	-0.037	44.278	0.010	0.010	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.017	0.029	41.952	0.006	0.006	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.021	-0.010	39.193	0.009	0.009	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.019	-0.015	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.057	0.019	40.117	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	76	VAL	0	-0.064	-0.041	38.565	0.000	0.000	0.000	0.000	0.000	0.000
83	A	77	ILE	0	0.046	0.031	42.025	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	78	ASN	0	0.023	0.010	43.586	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.012	0.000	44.626	0.000	0.000	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.797	-0.891	44.177	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	81	GLY	0	-0.012	0.016	47.037	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	82	LEU	0	-0.004	-0.037	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	83	TRP	0	-0.001	-0.004	49.112	0.001	0.001	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.058	0.025	51.902	0.002	0.002	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.785	0.914	48.623	0.019	0.019	0.000	0.000	0.000	0.000
92	A	86	HIS	0	-0.028	-0.030	54.208	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.026	0.005	57.078	0.002	0.002	0.000	0.000	0.000	0.000
94	A	88	ASP	-1	-0.869	-0.922	59.541	0.004	0.004	0.000	0.000	0.000	0.000
95	A	89	LEU	0	0.000	-0.013	51.907	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	90	ASP	-1	-0.848	-0.929	55.224	0.008	0.008	0.000	0.000	0.000	0.000
97	A	91	GLU	-1	-0.968	-0.977	56.752	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	92	ALA	0	-0.054	-0.037	54.674	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	93	ILE	0	0.011	-0.002	50.362	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.026	0.010	53.617	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	95	LYS	1	0.909	0.955	56.226	0.011	0.011	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.010	0.000	49.620	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.011	0.011	51.812	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	98	ALA	0	0.017	0.003	53.532	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	99	ALA	0	-0.025	-0.008	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	TYR	0	-0.106	-0.053	47.502	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.848	-0.898	52.517	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	102	GLU	-1	-1.050	-1.007	54.902	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	103	GLY	0	-0.037	-0.037	55.576	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.895	-0.934	50.689	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	105	GLN	0	0.074	0.000	44.057	0.003	0.003	0.000	0.000	0.000	0.000
112	A	106	ALA	0	-0.052	-0.007	48.780	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	107	ALA	0	-0.004	0.002	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.059	0.046	49.231	0.001	0.001	0.000	0.000	0.000	0.000
115	A	109	THR	0	-0.038	-0.033	47.161	0.000	0.000	0.000	0.000	0.000	0.000
116	A	110	ARG	1	0.903	0.962	49.006	0.039	0.039	0.000	0.000	0.000	0.000
117	A	111	THR	0	0.042	0.019	52.283	0.001	0.001	0.000	0.000	0.000	0.000
118	A	112	LEU	0	0.011	-0.003	46.643	0.002	0.002	0.000	0.000	0.000	0.000
119	A	113	GLN	0	-0.102	-0.060	47.643	0.002	0.002	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.960	-0.980	50.598	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.030	-0.011	52.534	0.001	0.001	0.000	0.000	0.000	0.000
122	A	116	HIS	0	0.009	-0.003	47.298	0.003	0.003	0.000	0.000	0.000	0.000
123	A	117	ALA	0	-0.062	-0.015	51.046	0.000	0.000	0.000	0.000	0.000	0.000
124	A	118	ALA	0	-0.006	0.017	53.110	0.000	0.000	0.000	0.000	0.000	0.000
125	A	119	PRO	0	-0.023	-0.022	54.173	0.000	0.000	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.025	-0.006	49.795	0.001	0.001	0.000	0.000	0.000	0.000
127	A	121	ASP	-1	-0.864	-0.923	54.045	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	122	THR	0	0.001	-0.033	52.851	0.002	0.002	0.000	0.000	0.000	0.000
129	A	123	GLU	-1	-0.916	-0.938	54.925	0.010	0.010	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.008	0.018	56.295	0.002	0.002	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.015	-0.019	49.414	0.002	0.002	0.000	0.000	0.000	0.000
132	A	126	SER	0	-0.061	-0.061	52.891	0.003	0.003	0.000	0.000	0.000	0.000
133	A	127	GLU	-1	-0.949	-0.955	54.264	0.013	0.013	0.000	0.000	0.000	0.000
134	A	128	ARG	1	0.852	0.927	53.070	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	129	ILE	0	-0.010	-0.014	48.876	0.003	0.003	0.000	0.000	0.000	0.000
136	A	130	ALA	0	-0.020	-0.002	51.586	0.004	0.004	0.000	0.000	0.000	0.000
137	A	131	GLN	0	0.034	0.026	54.324	0.001	0.001	0.000	0.000	0.000	0.000
138	A	132	VAL	0	0.014	0.002	47.903	0.002	0.002	0.000	0.000	0.000	0.000
139	A	133	ARG	1	0.863	0.951	50.617	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	134	ASP	-1	-0.925	-0.966	51.574	0.035	0.035	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.111	-0.063	51.061	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	GLY	0	-0.040	-0.024	51.377	0.002	0.002	0.000	0.000	0.000	0.000
143	A	137	GLU	-1	-0.937	-0.967	46.738	0.067	0.067	0.000	0.000	0.000	0.000
144	A	138	ILE	0	-0.037	-0.015	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	139	VAL	0	-0.006	0.010	44.915	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	140	ALA	0	0.007	0.010	40.428	0.001	0.001	0.000	0.000	0.000	0.000
147	A	141	VAL	0	0.002	-0.004	42.464	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	142	ARG	1	0.847	0.926	39.144	0.016	0.016	0.000	0.000	0.000	0.000
149	A	143	VAL	0	-0.015	-0.015	40.616	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	144	SER	0	-0.053	-0.044	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	145	PRO	0	0.010	-0.027	36.208	0.002	0.002	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.045	-0.027	38.686	0.005	0.005	0.000	0.000	0.000	0.000
153	A	147	ASN	0	-0.007	0.003	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	148	VAL	0	-0.002	0.017	39.578	0.005	0.005	0.000	0.000	0.000	0.000
155	A	149	ARG	1	0.811	0.882	39.115	0.035	0.035	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.947	-0.958	44.755	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	151	ILE	0	0.028	-0.001	45.845	0.004	0.004	0.000	0.000	0.000	0.000
158	A	152	ALA	0	0.012	0.012	43.285	0.004	0.004	0.000	0.000	0.000	0.000
159	A	153	PRO	0	0.018	-0.002	45.352	0.005	0.005	0.000	0.000	0.000	0.000
160	A	154	ILE	0	-0.020	0.000	48.267	0.003	0.003	0.000	0.000	0.000	0.000
161	A	155	VAL	0	0.016	-0.006	45.301	0.002	0.002	0.000	0.000	0.000	0.000
162	A	156	ILE	0	0.031	0.025	43.833	0.003	0.003	0.000	0.000	0.000	0.000
163	A	157	LYS	1	0.899	0.968	47.784	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.067	-0.047	50.904	0.001	0.001	0.000	0.000	0.000	0.000
165	A	159	GLY	0	-0.016	-0.018	50.074	0.001	0.001	0.000	0.000	0.000	0.000
166	A	160	ALA	0	-0.031	0.003	44.613	0.003	0.003	0.000	0.000	0.000	0.000
167	A	161	ASP	-1	-0.828	-0.907	43.767	0.052	0.052	0.000	0.000	0.000	0.000
168	A	162	LEU	0	-0.055	-0.032	37.441	0.005	0.005	0.000	0.000	0.000	0.000
169	A	163	LEU	0	0.004	0.016	39.830	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	164	VAL	0	-0.002	-0.008	36.008	0.003	0.003	0.000	0.000	0.000	0.000
171	A	165	ILE	0	-0.002	0.007	35.974	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	166	GLN	0	0.013	-0.002	33.451	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.026	0.000	34.672	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	168	THR	0	-0.012	-0.008	33.272	0.001	0.001	0.000	0.000	0.000	0.000
175	A	169	LEU	0	-0.052	-0.028	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	170	ILE	0	-0.056	0.007	30.440	0.000	0.000	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.007	-0.037	29.519	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	172	ALA	0	-0.001	-0.007	29.613	0.008	0.008	0.000	0.000	0.000	0.000
179	A	173	GLU	-1	-0.862	-0.913	31.040	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	174	HIS	0	0.020	0.025	32.352	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	175	VAL	0	-0.004	0.001	34.238	0.005	0.005	0.000	0.000	0.000	0.000
182	A	176	ASN	0	0.005	0.010	36.997	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	177	THR	0	-0.029	-0.010	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.000	0.006	43.829	0.000	0.000	0.000	0.000	0.000	0.000
185	A	179	GLY	0	-0.025	-0.046	43.721	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	GLU	-1	-0.835	-0.904	39.731	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	181	ALA	0	-0.034	-0.020	39.631	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	182	LEU	0	0.002	0.023	39.116	0.004	0.004	0.000	0.000	0.000	0.000
189	A	183	ASN	0	-0.026	-0.039	36.138	0.008	0.008	0.000	0.000	0.000	0.000
190	A	184	LEU	0	0.059	0.030	33.437	0.006	0.006	0.000	0.000	0.000	0.000
191	A	185	LYS	1	0.926	0.969	31.758	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.943	-0.955	35.502	0.009	0.009	0.000	0.000	0.000	0.000
193	A	187	PHE	0	0.025	-0.002	39.133	0.004	0.004	0.000	0.000	0.000	0.000
194	A	188	ILE	0	0.004	0.002	34.558	0.004	0.004	0.000	0.000	0.000	0.000
195	A	189	GLY	0	-0.013	-0.006	38.021	0.006	0.006	0.000	0.000	0.000	0.000
196	A	190	SER	0	-0.103	-0.060	38.966	0.003	0.003	0.000	0.000	0.000	0.000
197	A	191	LEU	0	-0.054	-0.019	40.337	0.000	0.000	0.000	0.000	0.000	0.000
198	A	192	ASP	-1	-0.904	-0.942	42.000	0.041	0.041	0.000	0.000	0.000	0.000
199	A	193	VAL	0	-0.044	-0.018	41.322	0.004	0.004	0.000	0.000	0.000	0.000
200	A	194	PRO	0	-0.016	0.002	36.993	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	195	VAL	0	0.025	0.004	35.136	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	196	ILE	0	-0.014	-0.007	32.319	0.008	0.008	0.000	0.000	0.000	0.000
203	A	197	ALA	0	0.016	0.000	31.810	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	198	GLY	0	0.017	0.015	30.448	0.006	0.006	0.000	0.000	0.000	0.000
205	A	199	GLY	0	0.024	0.025	29.889	0.000	0.000	0.000	0.000	0.000	0.000
206	A	200	VAL	0	-0.016	-0.015	24.460	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	201	ASN	0	0.048	0.003	23.702	0.034	0.034	0.000	0.000	0.000	0.000
208	A	202	ASP	-1	-0.818	-0.891	20.417	-0.209	-0.209	0.000	0.000	0.000	0.000
209	A	203	TYR	0	-0.034	-0.049	16.321	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	204	THR	0	0.015	0.002	19.308	0.036	0.036	0.000	0.000	0.000	0.000
211	A	205	THR	0	-0.041	-0.036	21.329	0.028	0.028	0.000	0.000	0.000	0.000
212	A	206	ALA	0	0.008	0.006	21.968	0.022	0.022	0.000	0.000	0.000	0.000
213	A	207	LEU	0	0.017	0.015	20.019	0.022	0.022	0.000	0.000	0.000	0.000
214	A	208	HIS	0	-0.032	-0.034	23.292	0.035	0.035	0.000	0.000	0.000	0.000
215	A	209	MET	0	0.029	0.030	26.448	0.010	0.010	0.000	0.000	0.000	0.000
216	A	210	MET	0	-0.031	0.014	22.669	0.016	0.016	0.000	0.000	0.000	0.000
217	A	211	ARG	1	0.766	0.851	22.357	0.020	0.020	0.000	0.000	0.000	0.000
218	A	212	THR	0	-0.089	-0.062	28.860	0.001	0.001	0.000	0.000	0.000	0.000
219	A	213	GLY	0	0.043	0.018	31.193	0.000	0.000	0.000	0.000	0.000	0.000
220	A	214	ALA	0	0.007	0.023	30.684	0.007	0.007	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.022	0.012	30.859	0.012	0.012	0.000	0.000	0.000	0.000
222	A	216	GLY	0	-0.003	0.000	29.629	0.019	0.019	0.000	0.000	0.000	0.000
223	A	217	ILE	0	-0.041	-0.019	25.972	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	218	ILE	0	0.021	0.009	28.114	0.012	0.012	0.000	0.000	0.000	0.000
225	A	219	VAL	0	-0.002	-0.006	23.485	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	220	GLY	0	0.043	0.013	26.739	0.010	0.010	0.000	0.000	0.000	0.000
227	A	221	GLY	0	-0.039	-0.030	28.215	0.001	0.001	0.000	0.000	0.000	0.000
228	A	222	GLY	0	0.014	0.017	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.919	-0.952	32.992	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	224	ASN	0	-0.064	-0.052	32.430	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	225	THR	0	0.017	0.004	35.246	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	226	ASN	0	0.049	0.024	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	227	SER	0	-0.019	-0.010	30.504	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	228	LEU	0	-0.018	-0.016	32.406	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.052	-0.020	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	230	LEU	0	-0.050	-0.045	33.217	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	231	GLY	0	0.015	0.039	31.596	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	232	MET	0	-0.089	-0.046	28.287	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	233	GLU	-1	-0.870	-0.926	27.128	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	234	VAL	0	-0.033	-0.012	24.360	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	235	SER	0	0.012	0.005	21.035	0.022	0.022	0.000	0.000	0.000	0.000
242	A	236	MET	0	0.020	-0.011	21.716	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	237	ALA	0	0.027	0.018	19.495	0.025	0.025	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.035	-0.020	16.235	0.023	0.023	0.000	0.000	0.000	0.000
245	A	239	ALA	0	0.030	0.027	18.001	0.003	0.003	0.000	0.000	0.000	0.000
246	A	240	ILE	0	-0.015	0.007	20.464	0.012	0.012	0.000	0.000	0.000	0.000
247	A	241	ALA	0	0.026	0.019	15.486	0.032	0.032	0.000	0.000	0.000	0.000
248	A	242	ASP	-1	-0.821	-0.897	15.397	-0.223	-0.223	0.000	0.000	0.000	0.000
249	A	243	VAL	0	0.012	-0.008	17.039	0.018	0.018	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.012	0.003	18.077	0.027	0.027	0.000	0.000	0.000	0.000
251	A	245	ALA	0	-0.073	-0.032	14.511	0.066	0.066	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.022	0.011	16.340	0.027	0.027	0.000	0.000	0.000	0.000
253	A	247	ARG	1	0.859	0.911	19.174	-0.245	-0.245	0.000	0.000	0.000	0.000
254	A	248	ARG	1	0.807	0.906	12.058	-0.417	-0.417	0.000	0.000	0.000	0.000
255	A	249	ASP	-1	-0.761	-0.861	15.939	0.266	0.266	0.000	0.000	0.000	0.000
256	A	250	TYR	0	0.044	0.030	18.759	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	251	LEU	0	-0.028	0.000	21.573	0.001	0.001	0.000	0.000	0.000	0.000
258	A	252	ASP	-1	-0.965	-0.986	19.309	0.376	0.376	0.000	0.000	0.000	0.000
259	A	253	GLU	-1	-0.813	-0.882	21.541	0.042	0.042	0.000	0.000	0.000	0.000
260	A	254	THR	0	-0.087	-0.047	23.172	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.034	-0.009	25.048	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.026	-0.017	25.879	0.008	0.008	0.000	0.000	0.000	0.000
263	A	257	ARG	1	0.797	0.897	27.089	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	258	TYR	0	-0.051	-0.060	23.865	0.033	0.033	0.000	0.000	0.000	0.000
265	A	259	VAL	0	-0.027	-0.002	25.985	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	260	HIS	0	0.026	0.008	25.895	0.013	0.013	0.000	0.000	0.000	0.000
267	A	261	ILE	0	-0.037	-0.005	22.156	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	262	ILE	0	0.014	0.007	26.218	0.015	0.015	0.000	0.000	0.000	0.000
269	A	263	ALA	0	-0.009	-0.002	26.437	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	264	ASP	-1	-0.735	-0.883	28.206	0.012	0.012	0.000	0.000	0.000	0.000
271	A	265	GLY	0	0.056	0.027	29.831	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	266	SER	0	-0.035	-0.027	27.920	0.004	0.004	0.000	0.000	0.000	0.000
273	A	267	ILE	0	-0.066	-0.038	29.150	0.012	0.012	0.000	0.000	0.000	0.000
274	A	268	GLU	-1	-0.787	-0.883	31.772	0.002	0.002	0.000	0.000	0.000	0.000
275	A	269	ASN	0	-0.011	-0.009	32.323	0.013	0.013	0.000	0.000	0.000	0.000
276	A	270	SER	0	0.010	-0.020	32.673	0.006	0.006	0.000	0.000	0.000	0.000
277	A	271	GLY	0	-0.046	-0.020	30.192	0.015	0.015	0.000	0.000	0.000	0.000
278	A	272	ASP	-1	-0.767	-0.881	28.284	0.055	0.055	0.000	0.000	0.000	0.000
279	A	273	VAL	0	0.024	0.017	27.811	0.010	0.010	0.000	0.000	0.000	0.000
280	A	274	VAL	0	-0.070	-0.042	26.250	0.022	0.022	0.000	0.000	0.000	0.000
281	A	275	LYS	1	0.871	0.941	23.950	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	276	ALA	0	0.075	0.041	23.150	0.015	0.015	0.000	0.000	0.000	0.000
283	A	277	ILE	0	0.013	0.003	23.656	0.018	0.018	0.000	0.000	0.000	0.000
284	A	278	ALA	0	-0.084	-0.042	21.189	0.035	0.035	0.000	0.000	0.000	0.000
285	A	279	CYS	0	-0.050	-0.016	19.007	0.041	0.041	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.007	-0.010	19.022	0.005	0.005	0.000	0.000	0.000	0.000
287	A	281	ALA	0	-0.020	0.010	21.024	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	282	ASP	-1	-0.800	-0.877	24.663	0.244	0.244	0.000	0.000	0.000	0.000
289	A	283	ALA	0	0.004	0.003	27.297	0.003	0.003	0.000	0.000	0.000	0.000
290	A	284	VAL	0	-0.069	-0.037	28.851	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	285	VAL	0	0.015	0.020	31.192	0.003	0.003	0.000	0.000	0.000	0.000
292	A	286	LEU	0	-0.014	-0.002	33.625	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	287	GLY	0	0.049	0.000	36.273	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	288	SER	0	0.037	0.021	37.852	0.005	0.005	0.000	0.000	0.000	0.000
295	A	289	PRO	0	0.012	0.015	36.509	0.002	0.002	0.000	0.000	0.000	0.000
296	A	290	LEU	0	-0.027	-0.031	39.689	0.004	0.004	0.000	0.000	0.000	0.000
297	A	291	ALA	0	0.010	0.004	42.158	0.000	0.000	0.000	0.000	0.000	0.000
298	A	292	ARG	0	-0.042	-0.026	43.481	0.000	0.000	0.000	0.000	0.000	0.000
299	A	293	ALA	0	-0.033	-0.008	45.617	0.002	0.002	0.000	0.000	0.000	0.000
300	A	294	GLU	-1	-0.914	-0.960	47.343	0.020	0.020	0.000	0.000	0.000	0.000
301	A	295	GLU	-1	-0.804	-0.921	48.952	0.037	0.037	0.000	0.000	0.000	0.000
302	A	296	ALA	0	-0.088	-0.022	46.716	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	297	ALA	0	-0.007	-0.023	48.468	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.025	-0.018	48.816	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	299	LYS	1	0.852	0.939	49.846	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	300	GLY	0	0.125	0.075	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	301	TYR	0	-0.076	-0.057	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	302	PHE	0	-0.019	-0.020	39.119	0.003	0.003	0.000	0.000	0.000	0.000
309	A	303	TRP	0	0.066	0.024	42.622	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	304	PRO	0	0.025	0.073	38.874	0.005	0.005	0.000	0.000	0.000	0.000
311	A	305	ALA	0	0.090	0.013	40.908	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	306	VAL	0	-0.072	-0.035	38.116	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	307	ALA	0	0.023	0.011	41.242	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.044	0.028	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	309	HIS	0	-0.023	0.010	42.667	0.000	0.000	0.000	0.000	0.000	0.000
316	A	310	PRO	0	0.048	0.016	45.275	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	311	ARG	1	0.894	0.935	46.125	0.059	0.059	0.000	0.000	0.000	0.000
318	A	312	PHE	0	-0.029	-0.022	38.575	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	313	PRO	0	0.015	0.029	41.967	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	314	ARG	1	0.820	0.893	35.638	0.078	0.078	0.000	0.000	0.000	0.000
321	A	315	GLY	0	0.048	0.013	38.498	0.000	0.000	0.000	0.000	0.000	0.000
322	A	316	VAL	0	-0.039	-0.008	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	317	VAL	0	0.008	0.002	42.563	0.003	0.003	0.000	0.000	0.000	0.000
324	A	318	THR	0	-0.013	-0.003	40.858	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	319	GLU	-1	-0.813	-0.913	44.224	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	320	SER	0	-0.067	-0.039	44.337	0.000	0.000	0.000	0.000	0.000	0.000
327	A	321	VAL	0	0.016	0.021	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	322	ASP	-1	-0.872	-0.968	44.671	0.015	0.015	0.000	0.000	0.000	0.000
329	A	323	LEU	0	-0.102	-0.055	46.480	0.003	0.003	0.000	0.000	0.000	0.000
330	A	324	ASP	-1	-0.958	-0.978	49.785	0.014	0.014	0.000	0.000	0.000	0.000
331	A	325	GLU	-1	-0.960	-0.989	53.425	0.024	0.024	0.000	0.000	0.000	0.000
332	A	326	ALA	0	-0.037	-0.011	53.506	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	327	ALA	0	0.015	0.023	50.446	0.002	0.002	0.000	0.000	0.000	0.000
334	A	328	PRO	0	-0.019	0.017	46.662	0.002	0.002	0.000	0.000	0.000	0.000
335	A	329	SER	0	0.082	0.029	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	330	LEU	0	0.038	0.000	43.104	0.003	0.003	0.000	0.000	0.000	0.000
337	A	331	GLU	-1	-0.960	-0.971	44.670	0.069	0.069	0.000	0.000	0.000	0.000
338	A	332	GLN	0	-0.047	-0.013	45.064	0.005	0.005	0.000	0.000	0.000	0.000
339	A	333	ILE	0	0.020	0.009	41.139	0.007	0.007	0.000	0.000	0.000	0.000
340	A	334	LEU	0	-0.011	-0.017	39.407	0.007	0.007	0.000	0.000	0.000	0.000
341	A	335	HIS	1	0.777	0.841	40.319	-0.081	-0.081	0.000	0.000	0.000	0.000
342	A	336	GLY	0	-0.065	-0.012	42.767	0.005	0.005	0.000	0.000	0.000	0.000
343	A	337	PRO	0	-0.046	-0.036	44.413	0.000	0.000	0.000	0.000	0.000	0.000
344	A	338	SER	0	0.017	0.011	41.693	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	339	THR	0	-0.005	-0.009	44.399	0.003	0.003	0.000	0.000	0.000	0.000
346	A	340	MET	0	0.018	0.040	43.014	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	341	PRO	0	-0.095	-0.049	40.604	0.006	0.006	0.000	0.000	0.000	0.000
348	A	342	TRP	0	0.010	-0.016	38.308	0.007	0.007	0.000	0.000	0.000	0.000
349	A	343	GLY	0	-0.025	-0.010	36.198	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	344	VAL	0	0.069	0.032	36.789	0.003	0.003	0.000	0.000	0.000	0.000
351	A	345	GLU	-1	-0.747	-0.863	39.335	0.047	0.047	0.000	0.000	0.000	0.000
352	A	346	ASN	0	-0.058	-0.030	39.842	0.011	0.011	0.000	0.000	0.000	0.000
353	A	347	PHE	0	0.020	0.012	34.763	0.013	0.013	0.000	0.000	0.000	0.000
354	A	348	GLU	-1	-0.867	-0.896	35.692	0.127	0.127	0.000	0.000	0.000	0.000
355	A	349	GLY	0	0.011	-0.003	36.134	0.014	0.014	0.000	0.000	0.000	0.000
356	A	350	GLY	0	-0.041	-0.028	35.084	0.011	0.011	0.000	0.000	0.000	0.000
357	A	351	LEU	0	0.046	0.031	29.731	0.016	0.016	0.000	0.000	0.000	0.000
358	A	352	LYS	1	0.912	0.959	31.554	-0.137	-0.137	0.000	0.000	0.000	0.000
359	A	353	ARG	1	0.923	0.948	33.073	-0.113	-0.113	0.000	0.000	0.000	0.000
360	A	354	ALA	0	0.002	0.022	28.948	0.014	0.014	0.000	0.000	0.000	0.000
361	A	355	LEU	0	0.018	0.011	27.683	0.025	0.025	0.000	0.000	0.000	0.000
362	A	356	ALA	0	0.036	0.036	28.624	0.027	0.027	0.000	0.000	0.000	0.000
363	A	357	LYS	1	0.913	0.957	27.983	-0.207	-0.207	0.000	0.000	0.000	0.000
364	A	358	CYS	0	-0.043	-0.012	24.891	0.011	0.011	0.000	0.000	0.000	0.000
365	A	359	GLY	0	-0.033	-0.007	25.323	0.041	0.041	0.000	0.000	0.000	0.000
366	A	360	TYR	0	-0.071	-0.049	20.592	0.029	0.029	0.000	0.000	0.000	0.000
367	A	361	THR	0	0.030	-0.008	27.513	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	362	ASP	-1	-0.761	-0.850	27.465	0.330	0.330	0.000	0.000	0.000	0.000
369	A	363	LEU	0	0.077	0.026	27.318	0.029	0.029	0.000	0.000	0.000	0.000
370	A	364	LYS	1	0.871	0.951	21.797	-0.350	-0.350	0.000	0.000	0.000	0.000
371	A	365	SER	0	-0.109	-0.089	23.020	0.063	0.063	0.000	0.000	0.000	0.000
372	A	366	PHE	0	-0.009	-0.027	22.146	0.063	0.063	0.000	0.000	0.000	0.000
373	A	367	GLN	0	0.051	0.047	20.155	0.045	0.045	0.000	0.000	0.000	0.000
374	A	368	LYS	1	0.903	0.960	17.201	-0.622	-0.622	0.000	0.000	0.000	0.000
375	A	369	VAL	0	-0.069	-0.010	18.004	0.078	0.078	0.000	0.000	0.000	0.000
376	A	370	SER	0	-0.030	-0.026	17.348	0.044	0.044	0.000	0.000	0.000	0.000
377	A	371	LEU	0	0.052	0.016	16.424	-0.069	-0.069	0.000	0.000	0.000	0.000
378	A	372	HIS	0	-0.088	-0.046	17.288	0.035	0.035	0.000	0.000	0.000	0.000
379	A	373	VAL	0	0.039	0.025	16.177	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	374	ASN	0	-0.007	0.002	19.239	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)