FMO DATABASE

FMODB ID: VNL91

Calculation Name: 6AJE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | 4-oxidanyl-3-[(2~{e},6~{e})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one | orotic acid

Ligand 3-letter code: FMN | 9AU | ORO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AJE

Chain ID: A

ChEMBL ID:

UniProt ID: U6KL66

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	377
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6525430.530055
FMO2-HF: Nuclear repulsion	6378417.064144
FMO2-HF: Total energy	-147013.46591
FMO2-MP2: Total energy	-147443.941452

3D Structure Molmil

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
44.285	50.851	3.083	-3.378	-6.272	-0.013

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.903

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	6	GLU	-1	-0.851	-0.921	3.483	-41.099	-37.454	-0.010	-1.674	-1.961	-0.007
4	A	7	VAL	0	0.020	0.009	5.039	6.363	6.504	-0.001	-0.009	-0.130	0.000
5	A	8	VAL	0	-0.045	-0.025	4.429	3.461	3.663	-0.001	-0.041	-0.161	0.000
319	A	344	THR	0	-0.044	-0.022	3.250	0.704	1.007	0.022	-0.075	-0.249	0.000
343	A	368	ARG	1	0.702	0.837	2.188	41.746	42.732	3.067	-1.090	-2.964	-0.002
344	A	369	GLY	0	0.098	0.068	3.654	-8.961	-8.365	0.000	-0.361	-0.235	-0.003
350	A	375	ARG	1	0.838	0.943	3.600	47.472	47.932	0.007	-0.083	-0.385	-0.001
354	A	379	GLU	-1	-0.810	-0.895	4.276	-44.537	-44.304	-0.001	-0.045	-0.187	0.000
6	A	9	TYR	0	-0.034	-0.007	6.792	3.402	3.402	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.035	0.021	8.517	3.510	3.510	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.068	-0.034	10.825	1.365	1.365	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.042	0.020	12.718	0.884	0.884	0.000	0.000	0.000	0.000
10	A	13	PRO	0	-0.040	-0.014	15.004	1.005	1.005	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.913	-0.964	18.139	-13.325	-13.325	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.034	-0.010	18.853	-0.837	-0.837	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.007	-0.032	17.220	-1.025	-1.025	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.062	0.065	15.623	0.896	0.896	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.795	-0.918	17.624	-14.991	-14.991	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.037	-0.018	16.977	-0.558	-0.558	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.769	-0.840	18.182	-12.838	-12.838	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.039	0.010	21.045	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.016	-0.005	15.771	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.079	-0.026	17.446	0.088	0.088	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.866	-0.942	18.348	-13.118	-13.118	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.025	-0.019	19.635	0.343	0.343	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.009	-0.004	14.610	-0.177	-0.177	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.036	-0.003	17.669	-0.304	-0.304	0.000	0.000	0.000	0.000
25	A	28	TRP	0	0.012	0.002	20.358	0.735	0.735	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.011	-0.012	17.018	0.430	0.430	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.031	0.019	18.298	0.331	0.331	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.008	-0.004	19.950	0.463	0.463	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.825	0.931	23.088	12.403	12.403	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.011	0.018	22.092	0.168	0.168	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.048	-0.047	19.973	-0.721	-0.721	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.015	0.031	14.887	-0.911	-0.911	0.000	0.000	0.000	0.000
33	A	36	PRO	0	-0.040	-0.029	11.761	0.409	0.409	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.008	0.005	14.675	0.865	0.865	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.864	-0.908	14.062	-22.053	-22.053	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.042	-0.029	15.435	1.291	1.291	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.840	-0.927	14.327	-19.919	-19.919	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.807	0.908	17.350	13.931	13.931	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.777	-0.843	17.142	-17.278	-17.278	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.874	-0.933	17.837	-15.380	-15.380	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.057	-0.027	20.495	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.856	-0.934	20.170	-13.171	-13.171	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.009	-0.024	15.762	-0.272	-0.272	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.049	-0.016	19.602	0.055	0.055	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.006	-0.003	21.283	0.314	0.314	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.011	-0.016	24.037	0.119	0.119	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.024	0.028	24.712	0.399	0.399	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.836	0.912	27.600	9.593	9.593	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.001	0.009	30.770	0.263	0.263	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.008	0.012	27.419	0.046	0.046	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.030	-0.043	27.365	-0.389	-0.389	0.000	0.000	0.000	0.000
52	A	55	PHE	0	0.004	0.005	21.598	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.012	-0.016	22.810	0.077	0.077	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.010	-0.005	16.457	-0.543	-0.543	0.000	0.000	0.000	0.000
55	A	58	PRO	0	0.006	0.005	16.437	0.204	0.204	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.009	-0.007	12.592	-0.282	-0.282	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.067	0.024	15.729	0.195	0.195	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.071	-0.028	14.592	-1.214	-1.214	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.037	0.011	17.026	1.022	1.022	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.020	0.012	19.038	-0.222	-0.222	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.117	-0.044	19.609	0.455	0.455	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.013	-0.006	14.107	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.690	-0.856	19.248	-12.923	-12.923	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.862	0.929	21.828	12.685	12.685	0.000	0.000	0.000	0.000
65	A	68	ASN	0	0.033	0.011	24.763	0.710	0.710	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.035	0.023	25.609	0.365	0.365	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.883	-0.946	23.723	-11.469	-11.469	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.029	-0.016	21.400	0.168	0.168	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.012	0.030	21.655	-0.645	-0.645	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.042	0.005	21.420	-0.643	-0.643	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.037	-0.020	20.356	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	75	PHE	0	0.025	-0.003	15.848	-0.916	-0.916	0.000	0.000	0.000	0.000
73	A	76	CYS	0	-0.047	-0.002	16.643	-1.381	-1.381	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.856	0.927	18.069	12.253	12.253	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.063	-0.008	12.791	-1.214	-1.214	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.043	0.001	13.485	-1.852	-1.852	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.088	-0.042	12.288	-1.131	-1.131	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.028	0.012	15.979	0.732	0.732	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.014	-0.001	18.862	0.746	0.746	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.047	-0.029	19.071	-1.144	-1.144	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.739	-0.863	20.970	-12.488	-12.488	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.011	-0.021	22.550	-0.333	-0.333	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.001	0.011	23.713	0.506	0.506	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.064	-0.048	25.168	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.042	-0.005	28.081	0.092	0.092	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.008	-0.013	31.107	0.060	0.060	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.050	0.024	34.217	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	91	LYS	1	1.001	1.004	37.624	7.649	7.649	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.036	0.025	35.004	-0.239	-0.239	0.000	0.000	0.000	0.000
90	A	93	GLN	0	-0.039	-0.013	32.730	0.510	0.510	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.056	0.029	32.523	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.001	0.017	30.314	-0.414	-0.414	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.054	-0.037	29.287	0.328	0.328	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.042	0.030	30.299	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.885	0.932	26.275	11.466	11.466	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.065	0.044	25.048	0.313	0.313	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.748	0.805	25.083	11.765	11.765	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.003	-0.006	18.188	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.031	0.023	19.590	0.061	0.061	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.888	0.949	12.956	20.675	20.675	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.039	-0.016	14.879	0.851	0.851	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.066	0.024	11.721	-0.784	-0.784	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.969	0.998	11.076	17.395	17.395	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.770	-0.897	12.284	-18.731	-18.731	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.034	-0.014	6.864	-4.044	-4.044	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.025	0.015	10.807	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.007	-0.001	13.411	-0.569	-0.569	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.008	0.032	16.260	0.315	0.315	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.008	-0.019	20.086	-0.290	-0.290	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.829	0.892	22.255	11.908	11.908	0.000	0.000	0.000	0.000
111	A	114	CYS	0	-0.008	0.001	23.816	0.276	0.276	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.049	0.045	26.506	0.264	0.264	0.000	0.000	0.000	0.000
113	A	116	PHE	0	-0.029	-0.024	27.468	0.166	0.166	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.039	0.028	25.478	0.260	0.260	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.022	0.007	28.436	-0.296	-0.296	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.033	0.005	30.682	0.291	0.291	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.027	0.024	32.682	0.294	0.294	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.021	0.013	34.471	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.852	-0.913	36.127	-7.924	-7.924	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.058	-0.020	32.776	0.029	0.029	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.023	-0.027	30.237	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.766	-0.859	32.767	-8.311	-8.311	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.042	0.021	35.152	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.766	0.876	27.880	10.720	10.720	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.007	0.004	28.944	-0.272	-0.272	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.847	-0.918	32.133	-8.176	-8.176	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.767	0.888	31.080	10.152	10.152	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.053	0.010	27.678	0.016	0.016	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.009	-0.007	30.522	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.912	0.954	32.591	8.786	8.786	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.855	-0.933	30.426	-10.246	-10.246	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.922	0.963	28.403	10.292	10.292	0.000	0.000	0.000	0.000
133	A	136	TRP	0	-0.063	-0.021	29.394	-0.215	-0.215	0.000	0.000	0.000	0.000
134	A	137	HIS	0	-0.130	-0.069	32.017	0.407	0.407	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.858	-0.912	27.047	-11.751	-11.751	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.958	0.973	21.130	13.729	13.729	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.017	-0.006	27.124	-0.279	-0.279	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.827	-0.938	23.677	-12.525	-12.525	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.862	0.938	24.326	11.702	11.702	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.034	-0.043	24.649	-0.451	-0.451	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.006	0.021	23.668	0.260	0.260	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.017	-0.022	23.646	-0.654	-0.654	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.059	0.033	24.775	0.478	0.478	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.027	-0.018	26.224	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	149	ASN	0	-0.032	-0.007	25.392	0.558	0.558	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.026	0.030	28.491	0.050	0.050	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.025	-0.002	31.541	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.824	0.929	32.839	8.511	8.511	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.013	-0.034	34.809	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.934	0.959	35.744	8.743	8.743	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.990	-1.018	37.107	-7.903	-7.903	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.011	-0.012	39.641	0.186	0.186	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.028	-0.022	41.425	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	158	ASN	0	0.013	0.009	42.792	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.002	-0.013	37.517	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.793	-0.879	39.073	-7.484	-7.484	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.880	-0.936	40.981	-7.094	-7.094	0.000	0.000	0.000	0.000
158	A	162	ASP	-1	-0.813	-0.885	37.867	-8.164	-8.164	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.026	-0.016	34.573	-0.197	-0.197	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.926	0.981	37.748	7.125	7.125	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.808	-0.908	39.844	-7.700	-7.700	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.009	-0.022	36.266	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	167	VAL	0	-0.036	-0.027	36.157	-0.160	-0.160	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.847	0.937	37.791	7.280	7.280	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.757	0.871	37.864	7.954	7.954	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.014	-0.023	33.142	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	171	GLY	0	0.040	0.021	33.931	-0.300	-0.300	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.775	0.873	35.165	8.026	8.026	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.032	0.004	32.469	0.029	0.029	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.023	0.001	30.345	-0.301	-0.301	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.725	-0.853	28.084	-10.720	-10.720	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.066	-0.043	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.026	0.020	29.151	-0.190	-0.190	0.000	0.000	0.000	0.000
174	A	178	VAL	0	-0.051	-0.022	25.988	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	179	ILE	0	0.052	0.031	29.291	0.033	0.033	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.018	-0.028	26.313	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	181	LEU	0	0.018	0.006	29.560	0.271	0.271	0.000	0.000	0.000	0.000
178	A	182	SER	0	0.024	-0.010	26.644	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.041	-0.005	26.434	-0.400	-0.400	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.031	0.009	25.665	0.456	0.456	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.052	-0.035	25.139	0.607	0.607	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.031	-0.007	29.465	0.092	0.092	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.920	0.968	32.780	7.781	7.781	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.029	0.012	35.456	0.174	0.174	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.033	0.008	30.349	0.104	0.104	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.949	0.973	30.062	9.538	9.538	0.000	0.000	0.000	0.000
187	A	191	THR	0	-0.051	-0.017	32.105	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.007	-0.009	34.950	0.255	0.255	0.000	0.000	0.000	0.000
189	A	193	GLN	0	0.030	0.006	29.625	-0.299	-0.299	0.000	0.000	0.000	0.000
190	A	194	GLN	0	0.035	0.024	34.432	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.900	0.948	37.598	7.591	7.591	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.915	-0.943	39.485	-7.101	-7.101	0.000	0.000	0.000	0.000
193	A	197	HIS	0	-0.013	-0.012	38.920	0.073	0.073	0.000	0.000	0.000	0.000
194	A	198	LEU	0	0.004	0.016	33.645	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.864	0.913	37.445	7.150	7.150	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.012	0.001	40.158	0.096	0.096	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.012	-0.021	36.288	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.008	0.000	34.842	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	203	THR	0	-0.019	-0.025	38.079	0.064	0.064	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.012	-0.001	41.250	0.092	0.092	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.006	-0.011	37.079	0.038	0.038	0.000	0.000	0.000	0.000
202	A	206	GLN	0	0.009	-0.017	38.672	-0.184	-0.184	0.000	0.000	0.000	0.000
203	A	207	SER	0	0.028	0.022	40.056	0.109	0.109	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.857	-0.936	40.952	-7.029	-7.029	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.046	-0.014	36.241	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	210	GLU	-1	-0.973	-0.990	40.805	-7.014	-7.014	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.776	0.906	43.764	7.200	7.200	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.061	-0.038	42.790	-0.283	-0.283	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.858	-0.920	45.177	-6.974	-6.974	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.975	-0.996	46.358	-6.617	-6.617	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.883	0.949	43.258	7.198	7.198	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.067	-0.045	48.346	0.033	0.033	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.922	0.963	50.395	6.109	6.109	0.000	0.000	0.000	0.000
214	A	218	ALA	-1	-0.881	-0.916	52.224	-5.958	-5.958	0.000	0.000	0.000	0.000
215	A	240	VAL	0	0.044	0.009	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	241	THR	0	0.038	0.020	33.291	0.280	0.280	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.968	0.974	36.210	7.491	7.491	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.854	0.919	37.723	8.038	8.038	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.050	0.032	35.654	0.198	0.198	0.000	0.000	0.000	0.000
220	A	245	GLU	-1	-0.916	-0.964	36.058	-8.195	-8.195	0.000	0.000	0.000	0.000
221	A	246	GLN	0	0.038	0.030	37.384	0.061	0.061	0.000	0.000	0.000	0.000
222	A	247	PHE	0	-0.008	-0.016	39.474	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.052	0.030	38.869	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.012	0.028	35.027	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	250	THR	0	0.025	0.010	32.719	-0.250	-0.250	0.000	0.000	0.000	0.000
226	A	251	GLN	0	0.002	0.011	27.755	0.158	0.158	0.000	0.000	0.000	0.000
227	A	252	THR	0	-0.018	-0.005	32.560	0.179	0.179	0.000	0.000	0.000	0.000
228	A	253	GLY	0	-0.017	-0.013	36.026	0.075	0.075	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.930	0.962	37.019	7.949	7.949	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.918	0.977	36.063	7.668	7.668	0.000	0.000	0.000	0.000
231	A	256	PRO	0	0.021	0.030	32.375	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	257	LEU	0	0.001	0.004	29.037	0.148	0.148	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.005	-0.007	31.335	-0.296	-0.296	0.000	0.000	0.000	0.000
234	A	259	PHE	0	0.007	-0.002	26.179	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	260	VAL	0	0.027	0.021	29.804	0.153	0.153	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.776	0.886	20.792	13.756	13.756	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.048	0.039	25.558	0.250	0.250	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.005	-0.022	24.988	-0.567	-0.567	0.000	0.000	0.000	0.000
239	A	264	PRO	0	-0.037	-0.016	22.030	0.035	0.035	0.000	0.000	0.000	0.000
240	A	265	ASP	-1	-0.791	-0.865	24.157	-11.899	-11.899	0.000	0.000	0.000	0.000
241	A	266	LEU	0	0.006	0.006	26.955	0.356	0.356	0.000	0.000	0.000	0.000
242	A	267	THR	0	0.076	0.040	29.220	-0.250	-0.250	0.000	0.000	0.000	0.000
243	A	268	ASP	-1	-0.879	-0.961	30.449	-9.818	-9.818	0.000	0.000	0.000	0.000
244	A	269	GLU	-1	-0.933	-0.953	32.590	-7.863	-7.863	0.000	0.000	0.000	0.000
245	A	270	GLU	-1	-0.808	-0.910	32.732	-8.554	-8.554	0.000	0.000	0.000	0.000
246	A	271	LYS	1	0.822	0.904	27.669	10.285	10.285	0.000	0.000	0.000	0.000
247	A	272	ARG	1	0.942	0.970	31.727	8.339	8.339	0.000	0.000	0.000	0.000
248	A	273	ASP	-1	-0.796	-0.892	34.998	-7.816	-7.816	0.000	0.000	0.000	0.000
249	A	274	ILE	0	-0.030	-0.022	30.609	0.008	0.008	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.032	-0.022	32.108	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	276	ASP	-1	-0.852	-0.935	33.655	-7.802	-7.802	0.000	0.000	0.000	0.000
252	A	277	VAL	0	0.018	0.020	36.796	0.131	0.131	0.000	0.000	0.000	0.000
253	A	278	ALA	0	-0.033	0.001	33.246	0.064	0.064	0.000	0.000	0.000	0.000
254	A	279	LEU	0	-0.036	-0.018	34.925	0.016	0.016	0.000	0.000	0.000	0.000
255	A	280	GLU	-1	-0.912	-0.932	37.304	-7.109	-7.109	0.000	0.000	0.000	0.000
256	A	281	THR	0	-0.059	-0.067	37.735	0.083	0.083	0.000	0.000	0.000	0.000
257	A	282	GLY	0	0.002	0.021	38.067	0.075	0.075	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.039	-0.002	31.966	-0.092	-0.092	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.817	-0.916	32.050	-9.180	-9.180	0.000	0.000	0.000	0.000
260	A	285	GLY	0	0.030	-0.004	28.727	-0.212	-0.212	0.000	0.000	0.000	0.000
261	A	286	LEU	0	0.001	-0.002	27.340	0.178	0.178	0.000	0.000	0.000	0.000
262	A	287	ILE	0	-0.002	-0.006	22.291	-0.377	-0.377	0.000	0.000	0.000	0.000
263	A	288	VAL	0	-0.017	-0.013	21.277	0.213	0.213	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.032	-0.017	19.749	-0.999	-0.999	0.000	0.000	0.000	0.000
265	A	290	ASN	0	0.042	0.046	20.512	-0.753	-0.753	0.000	0.000	0.000	0.000
266	A	291	THR	0	-0.025	-0.035	19.218	0.008	0.008	0.000	0.000	0.000	0.000
267	A	292	THR	0	-0.010	-0.027	20.094	0.515	0.515	0.000	0.000	0.000	0.000
268	A	293	ILE	0	-0.034	-0.029	22.649	-0.346	-0.346	0.000	0.000	0.000	0.000
269	A	294	GLN	0	-0.053	-0.022	23.267	0.257	0.257	0.000	0.000	0.000	0.000
270	A	295	ARG	1	0.811	0.880	22.223	12.312	12.312	0.000	0.000	0.000	0.000
271	A	296	PRO	0	0.033	0.036	19.388	0.413	0.413	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.782	-0.873	21.118	-12.717	-12.717	0.000	0.000	0.000	0.000
273	A	298	SER	0	-0.074	-0.052	18.052	-0.340	-0.340	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.047	-0.017	17.128	-0.687	-0.687	0.000	0.000	0.000	0.000
275	A	300	ARG	1	0.916	0.932	17.740	14.602	14.602	0.000	0.000	0.000	0.000
276	A	301	SER	0	-0.021	0.000	17.160	0.529	0.529	0.000	0.000	0.000	0.000
277	A	302	GLU	-1	-0.812	-0.910	19.243	-11.842	-11.842	0.000	0.000	0.000	0.000
278	A	303	SER	0	-0.012	-0.012	20.001	0.771	0.771	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.817	0.889	21.354	12.762	12.762	0.000	0.000	0.000	0.000
280	A	305	HIS	1	0.863	0.917	22.362	11.986	11.986	0.000	0.000	0.000	0.000
281	A	306	GLU	-1	-0.815	-0.862	23.586	-11.130	-11.130	0.000	0.000	0.000	0.000
282	A	307	THR	0	0.028	0.005	25.079	-0.309	-0.309	0.000	0.000	0.000	0.000
283	A	308	GLY	0	0.055	0.024	24.824	-0.161	-0.161	0.000	0.000	0.000	0.000
284	A	309	GLY	0	-0.004	0.020	23.387	0.065	0.065	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.064	-0.033	17.819	-0.417	-0.417	0.000	0.000	0.000	0.000
286	A	311	SER	0	0.045	-0.001	15.303	0.397	0.397	0.000	0.000	0.000	0.000
287	A	312	GLY	0	0.025	-0.002	12.046	-0.373	-0.373	0.000	0.000	0.000	0.000
288	A	313	ARG	1	0.847	0.909	5.775	32.762	32.762	0.000	0.000	0.000	0.000
289	A	314	PRO	0	0.000	-0.003	11.573	0.674	0.674	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.044	0.007	15.103	0.800	0.800	0.000	0.000	0.000	0.000
291	A	316	LYS	1	0.818	0.895	8.385	24.837	24.837	0.000	0.000	0.000	0.000
292	A	317	ALA	0	0.019	0.004	14.773	0.416	0.416	0.000	0.000	0.000	0.000
293	A	318	MET	0	0.016	0.009	17.865	0.323	0.323	0.000	0.000	0.000	0.000
294	A	319	SER	0	0.053	0.032	16.148	0.584	0.584	0.000	0.000	0.000	0.000
295	A	320	THR	0	0.009	0.000	16.404	0.232	0.232	0.000	0.000	0.000	0.000
296	A	321	LYS	1	0.902	0.965	18.504	12.732	12.732	0.000	0.000	0.000	0.000
297	A	322	CYS	0	0.023	0.008	22.030	0.517	0.517	0.000	0.000	0.000	0.000
298	A	323	VAL	0	-0.013	-0.002	19.409	0.361	0.361	0.000	0.000	0.000	0.000
299	A	324	SER	0	-0.004	0.002	22.453	0.590	0.590	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.887	-0.944	24.054	-10.291	-10.291	0.000	0.000	0.000	0.000
301	A	326	MET	0	0.038	0.019	26.325	0.368	0.368	0.000	0.000	0.000	0.000
302	A	327	TYR	0	0.039	0.057	25.528	0.345	0.345	0.000	0.000	0.000	0.000
303	A	328	LYS	1	0.830	0.910	27.579	10.156	10.156	0.000	0.000	0.000	0.000
304	A	329	MET	0	-0.101	-0.045	29.927	0.345	0.345	0.000	0.000	0.000	0.000
305	A	330	THR	0	0.015	-0.004	30.059	0.233	0.233	0.000	0.000	0.000	0.000
306	A	331	ASN	0	-0.017	-0.008	32.678	0.029	0.029	0.000	0.000	0.000	0.000
307	A	332	GLY	0	0.016	0.008	29.020	0.001	0.001	0.000	0.000	0.000	0.000
308	A	333	GLN	0	-0.028	-0.013	29.886	-0.046	-0.046	0.000	0.000	0.000	0.000
309	A	334	VAL	0	-0.025	0.003	29.737	0.034	0.034	0.000	0.000	0.000	0.000
310	A	335	ALA	0	0.000	0.011	26.984	-0.250	-0.250	0.000	0.000	0.000	0.000
311	A	336	ILE	0	-0.011	-0.004	21.909	-0.104	-0.104	0.000	0.000	0.000	0.000
312	A	337	ILE	0	0.040	0.034	20.650	-0.429	-0.429	0.000	0.000	0.000	0.000
313	A	338	ALA	0	-0.007	-0.012	17.971	0.211	0.211	0.000	0.000	0.000	0.000
314	A	339	SER	0	0.006	0.002	16.650	-1.235	-1.235	0.000	0.000	0.000	0.000
315	A	340	GLY	0	0.048	0.004	15.951	0.167	0.167	0.000	0.000	0.000	0.000
316	A	341	GLY	0	0.032	0.024	11.892	0.048	0.048	0.000	0.000	0.000	0.000
317	A	342	ILE	0	0.031	0.031	10.496	-1.254	-1.254	0.000	0.000	0.000	0.000
318	A	343	GLU	-1	-0.857	-0.915	5.866	-32.947	-32.947	0.000	0.000	0.000	0.000
320	A	345	GLY	0	0.079	0.024	5.859	2.432	2.432	0.000	0.000	0.000	0.000
321	A	346	LEU	0	0.051	0.031	7.958	2.243	2.243	0.000	0.000	0.000	0.000
322	A	347	ASP	-1	-0.841	-0.917	8.927	-21.200	-21.200	0.000	0.000	0.000	0.000
323	A	348	ALA	0	0.033	0.030	10.713	1.330	1.330	0.000	0.000	0.000	0.000
324	A	349	TYR	0	0.080	0.036	12.351	1.315	1.315	0.000	0.000	0.000	0.000
325	A	350	LYS	1	0.853	0.921	10.668	21.759	21.759	0.000	0.000	0.000	0.000
326	A	351	ARG	1	0.832	0.927	12.478	19.637	19.637	0.000	0.000	0.000	0.000
327	A	352	ILE	0	0.040	0.026	15.770	0.660	0.660	0.000	0.000	0.000	0.000
328	A	353	ARG	1	0.876	0.934	17.918	13.854	13.854	0.000	0.000	0.000	0.000
329	A	354	ALA	0	-0.009	0.008	19.262	0.673	0.673	0.000	0.000	0.000	0.000
330	A	355	GLY	0	0.036	-0.004	21.117	0.664	0.664	0.000	0.000	0.000	0.000
331	A	356	ALA	0	-0.078	-0.029	18.938	0.294	0.294	0.000	0.000	0.000	0.000
332	A	357	SER	0	0.009	-0.004	20.891	0.100	0.100	0.000	0.000	0.000	0.000
333	A	358	ALA	0	0.012	0.015	19.194	-0.251	-0.251	0.000	0.000	0.000	0.000
334	A	359	VAL	0	-0.049	-0.029	13.861	0.038	0.038	0.000	0.000	0.000	0.000
335	A	360	GLU	-1	-0.767	-0.886	16.080	-15.580	-15.580	0.000	0.000	0.000	0.000
336	A	361	VAL	0	-0.049	-0.031	10.566	-1.089	-1.089	0.000	0.000	0.000	0.000
337	A	362	TYR	0	0.055	0.015	12.871	1.243	1.243	0.000	0.000	0.000	0.000
338	A	363	THR	0	0.011	0.016	11.622	-1.089	-1.089	0.000	0.000	0.000	0.000
339	A	364	SER	0	0.022	-0.016	7.773	-0.643	-0.643	0.000	0.000	0.000	0.000
340	A	365	MET	0	-0.006	0.005	7.146	-4.932	-4.932	0.000	0.000	0.000	0.000
341	A	366	ILE	0	-0.038	-0.010	8.370	-1.438	-1.438	0.000	0.000	0.000	0.000
342	A	367	TYR	0	-0.032	-0.028	6.222	1.163	1.163	0.000	0.000	0.000	0.000
345	A	370	PRO	0	0.016	-0.025	6.506	-1.273	-1.273	0.000	0.000	0.000	0.000
346	A	371	ILE	0	0.045	0.042	7.379	1.082	1.082	0.000	0.000	0.000	0.000
347	A	372	VAL	0	-0.030	-0.032	6.255	-6.814	-6.814	0.000	0.000	0.000	0.000
348	A	373	ALA	0	0.041	0.032	7.208	0.609	0.609	0.000	0.000	0.000	0.000
349	A	374	ARG	1	0.891	0.919	9.361	27.459	27.459	0.000	0.000	0.000	0.000
351	A	376	VAL	0	-0.039	-0.036	7.564	-0.223	-0.223	0.000	0.000	0.000	0.000
352	A	377	LYS	1	0.829	0.910	9.173	21.830	21.830	0.000	0.000	0.000	0.000
353	A	378	ASP	-1	-0.726	-0.849	9.992	-23.754	-23.754	0.000	0.000	0.000	0.000
355	A	380	LEU	0	-0.015	0.000	8.945	1.165	1.165	0.000	0.000	0.000	0.000
356	A	381	LEU	0	0.023	0.021	11.890	1.023	1.023	0.000	0.000	0.000	0.000
357	A	382	ASN	0	0.034	0.003	10.539	2.035	2.035	0.000	0.000	0.000	0.000
358	A	383	ILE	0	-0.053	-0.024	9.938	0.578	0.578	0.000	0.000	0.000	0.000
359	A	384	LEU	0	-0.022	-0.008	12.959	0.948	0.948	0.000	0.000	0.000	0.000
360	A	385	ASN	0	0.001	-0.011	15.273	1.354	1.354	0.000	0.000	0.000	0.000
361	A	386	GLN	0	-0.068	-0.030	12.810	-0.197	-0.197	0.000	0.000	0.000	0.000
362	A	387	ALA	0	-0.053	-0.028	16.299	0.611	0.611	0.000	0.000	0.000	0.000
363	A	388	GLY	0	-0.022	0.006	18.514	0.669	0.669	0.000	0.000	0.000	0.000
364	A	389	ILE	0	-0.029	-0.006	20.507	0.358	0.358	0.000	0.000	0.000	0.000
365	A	390	TYR	0	0.042	0.011	19.665	-0.589	-0.589	0.000	0.000	0.000	0.000
366	A	391	ASN	0	-0.002	0.000	21.075	0.562	0.562	0.000	0.000	0.000	0.000
367	A	392	VAL	0	-0.020	-0.010	17.896	0.029	0.029	0.000	0.000	0.000	0.000
368	A	393	GLN	0	-0.002	-0.016	20.802	-0.043	-0.043	0.000	0.000	0.000	0.000
369	A	394	ASP	-1	-0.887	-0.931	24.335	-10.506	-10.506	0.000	0.000	0.000	0.000
370	A	395	ALA	0	-0.037	-0.027	19.822	0.069	0.069	0.000	0.000	0.000	0.000
371	A	396	ILE	0	-0.018	-0.010	21.578	-0.230	-0.230	0.000	0.000	0.000	0.000
372	A	397	GLY	0	-0.020	-0.003	22.426	0.489	0.489	0.000	0.000	0.000	0.000
373	A	398	LEU	0	-0.025	-0.012	22.239	0.412	0.412	0.000	0.000	0.000	0.000
374	A	399	ASP	-1	-0.869	-0.929	20.689	-12.938	-12.938	0.000	0.000	0.000	0.000
375	A	400	HIS	1	0.750	0.865	23.945	11.251	11.251	0.000	0.000	0.000	0.000
376	A	401	ARG	1	0.940	0.982	27.045	10.602	10.602	0.000	0.000	0.000	0.000
377	A	402	PRO	-1	-0.928	-0.947	27.622	-10.031	-10.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)