FMO DATABASE

FMODB ID: 7Z2QK

Calculation Name: 3K1L-A-Xray549

Preferred Name:

Target Type:

Ligand Name: citric acid | alpha-d-glucopyranose | zinc ion | gold ion

Ligand 3-letter code: CIT | GLC | ZN | AU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3K1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8T913

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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	-5826027.341183
FMO2-HF: Nuclear repulsion	5671151.780734
FMO2-HF: Total energy	-154875.560449
FMO2-MP2: Total energy	-155315.437869

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:5:GLU)

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

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.
-86.153	-73.621	22.445	-17.464	-17.515	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.061

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	7	VAL	0	0.042	0.010	2.144	-8.631	-4.808	3.110	-2.748	-4.186	0.019
4	A	8	GLU	-1	-0.837	-0.905	1.834	-69.447	-67.353	16.574	-10.433	-8.235	-0.113
5	A	9	ARG	1	0.872	0.927	3.523	12.585	13.204	0.000	-0.263	-0.356	0.000
6	A	10	LEU	0	-0.013	0.007	5.319	3.063	3.208	-0.001	-0.007	-0.137	0.000
18	A	22	LEU	0	0.012	0.004	2.751	-2.391	0.273	0.775	-1.448	-1.992	0.018
46	A	50	HIS	0	0.014	0.040	2.196	-23.300	-20.113	1.987	-2.565	-2.609	0.040
7	A	11	LEU	0	-0.017	-0.018	7.381	1.141	1.141	0.000	0.000	0.000	0.000
8	A	12	CYS	0	-0.027	-0.015	7.126	1.398	1.398	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.011	0.027	8.905	0.367	0.367	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.768	0.872	11.019	1.449	1.449	0.000	0.000	0.000	0.000
11	A	15	TYR	0	0.005	-0.009	10.997	0.738	0.738	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.051	0.013	12.998	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.006	0.025	14.419	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.069	-0.020	11.697	0.488	0.488	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.041	0.021	9.506	-1.082	-1.082	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.011	-0.025	5.477	1.504	1.504	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.901	-0.947	6.901	0.016	0.016	0.000	0.000	0.000	0.000
19	A	23	GLN	0	0.020	0.007	6.250	-3.746	-3.746	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.015	-0.003	9.169	1.272	1.272	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.020	-0.011	11.021	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	26	GLY	0	-0.006	0.004	7.416	-0.417	-0.417	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.004	0.014	6.728	3.510	3.510	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.046	-0.027	5.279	-0.458	-0.458	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.032	-0.013	7.346	-2.198	-2.198	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.009	0.010	7.692	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.919	0.955	10.469	-1.962	-1.962	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.030	0.020	13.333	-0.526	-0.526	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.039	-0.034	16.059	0.270	0.270	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.002	-0.008	15.592	-0.220	-0.220	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.018	0.002	18.357	0.175	0.175	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.008	0.003	20.725	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.957	-0.981	23.474	-0.360	-0.360	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.845	-0.907	26.324	-0.305	-0.305	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.044	-0.023	26.885	0.040	0.040	0.000	0.000	0.000	0.000
36	A	40	TRP	0	-0.080	-0.034	18.557	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.825	0.902	21.230	-0.358	-0.358	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.941	0.985	19.288	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.030	-0.010	16.011	0.125	0.125	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.970	0.988	15.127	-2.387	-2.387	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.016	0.000	11.694	-0.159	-0.159	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.015	-0.004	11.892	0.341	0.341	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.047	0.004	7.969	-0.782	-0.782	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.001	-0.005	9.734	1.598	1.598	0.000	0.000	0.000	0.000
45	A	49	HIS	0	-0.001	-0.001	11.388	0.351	0.351	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.000	-0.001	5.927	0.690	0.690	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.027	-0.018	7.218	-2.149	-2.149	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.002	-0.009	10.993	0.371	0.371	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.030	0.010	13.185	-0.685	-0.685	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.017	-0.003	14.525	0.401	0.401	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.044	-0.010	14.504	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.009	-0.003	15.215	-0.586	-0.586	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.004	0.002	16.037	0.234	0.234	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.030	0.003	17.497	-0.287	-0.287	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.012	-0.003	19.360	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	61	GLN	0	0.001	-0.001	21.705	0.009	0.009	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.897	-0.941	24.019	0.559	0.559	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.005	-0.004	27.496	0.019	0.019	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.025	0.004	28.657	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.873	-0.895	27.643	0.627	0.627	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.050	-0.051	20.442	0.025	0.025	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.895	0.961	24.697	-0.774	-0.774	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.023	-0.007	20.259	0.070	0.070	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.049	-0.038	21.109	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.040	0.006	20.169	0.263	0.263	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.049	0.021	20.968	-0.181	-0.181	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.003	0.006	22.313	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.045	-0.032	24.455	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.026	-0.007	20.012	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.935	0.963	22.576	-0.899	-0.899	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.008	0.008	17.098	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.024	-0.004	20.489	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.913	-0.960	19.690	1.778	1.778	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.951	-0.977	19.262	1.394	1.394	0.000	0.000	0.000	0.000
76	A	80	TRP	0	-0.063	-0.025	16.544	0.009	0.009	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.038	0.018	11.613	0.564	0.564	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.016	-0.011	7.524	-0.347	-0.347	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.858	-0.919	11.107	-1.243	-1.243	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.825	-0.906	12.337	0.931	0.931	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.026	-0.022	13.560	-0.243	-0.243	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.008	0.001	10.610	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.859	-0.936	14.994	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	88	HIS	1	0.890	0.945	17.492	-0.826	-0.826	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.003	0.014	16.335	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.020	-0.019	19.303	0.005	0.005	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.953	0.977	22.473	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.009	0.004	20.071	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.010	0.010	20.623	0.067	0.067	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.020	0.010	24.495	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	95	ALA	0	0.021	0.022	27.524	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.019	-0.014	26.279	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.895	0.939	29.469	-0.457	-0.457	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.038	0.023	32.686	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.000	-0.009	33.714	0.022	0.022	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.047	-0.012	36.558	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.053	0.018	40.273	0.014	0.014	0.000	0.000	0.000	0.000
98	A	102	PRO	0	-0.064	-0.010	42.924	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.848	0.904	46.511	0.013	0.013	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.756	-0.839	49.653	0.012	0.012	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.091	-0.056	52.414	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	CYS	0	0.032	0.052	55.337	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.805	0.854	56.678	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.813	-0.916	53.579	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.010	0.026	56.225	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.011	0.004	55.672	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.115	0.060	50.366	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.010	-0.010	51.523	0.004	0.004	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.088	-0.034	56.570	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.850	-0.940	55.446	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.003	-0.007	52.578	0.007	0.007	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.055	-0.031	56.399	0.005	0.005	0.000	0.000	0.000	0.000
113	A	117	ALA	0	-0.071	-0.032	59.894	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.024	0.023	55.131	0.006	0.006	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.010	0.014	57.391	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.894	0.940	59.287	0.021	0.021	0.000	0.000	0.000	0.000
117	A	121	SER	0	0.044	0.031	59.115	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.037	-0.031	61.539	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.864	-0.915	58.673	0.073	0.073	0.000	0.000	0.000	0.000
120	A	124	TYR	0	0.001	-0.009	54.739	0.011	0.011	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.034	-0.012	55.581	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.032	-0.004	52.841	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.018	-0.015	51.452	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.025	-0.031	52.193	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.808	-0.881	47.695	-0.149	-0.149	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.914	-0.961	50.651	-0.161	-0.161	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.074	-0.052	49.924	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.068	-0.023	51.764	0.006	0.006	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.051	-0.030	46.643	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.030	-0.017	44.916	0.003	0.003	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.007	0.004	47.461	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.894	0.934	45.407	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.019	0.018	49.254	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.009	-0.017	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.888	-0.949	51.822	0.042	0.042	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.031	-0.019	49.986	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	141	THR	0	0.021	0.002	54.609	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.892	-0.926	55.680	0.132	0.132	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.066	-0.033	50.553	0.015	0.015	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.826	-0.916	51.679	0.099	0.099	0.000	0.000	0.000	0.000
141	A	145	GLN	0	-0.057	-0.032	48.802	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	146	HIS	0	-0.011	0.017	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	TYR	0	-0.086	-0.079	41.797	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.003	0.010	44.286	0.013	0.013	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.843	-0.898	43.417	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.005	-0.004	43.708	0.006	0.006	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.928	0.960	40.898	0.152	0.152	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.013	0.025	44.770	0.013	0.013	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.051	-0.055	46.408	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.047	-0.045	43.028	0.008	0.008	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.044	0.033	44.633	0.008	0.008	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.031	-0.009	38.777	0.014	0.014	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.004	0.011	38.749	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.054	-0.023	39.257	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.774	-0.866	39.524	0.057	0.057	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.077	-0.068	38.957	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	161	SER	0	0.024	0.016	41.216	0.005	0.005	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.033	0.015	41.379	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	PRO	0	-0.002	-0.002	37.464	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.837	-0.905	33.943	0.200	0.200	0.000	0.000	0.000	0.000
161	A	165	CYS	0	0.000	0.031	33.227	0.006	0.006	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.015	0.024	34.368	0.020	0.020	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.042	0.030	35.274	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.030	-0.007	36.888	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.031	0.012	38.159	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.949	-0.972	34.766	0.242	0.242	0.000	0.000	0.000	0.000
167	A	171	MET	0	-0.002	-0.003	38.327	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.029	0.027	41.498	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.032	-0.011	39.701	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.931	0.956	40.901	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	175	SER	0	-0.125	-0.089	42.967	0.013	0.013	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.015	0.010	46.153	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	GLY	0	-0.014	0.005	47.150	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.065	-0.040	49.377	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.053	0.007	50.493	0.008	0.008	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.908	-0.947	51.904	0.045	0.045	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.849	-0.934	50.845	0.061	0.061	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.010	-0.007	47.704	0.014	0.014	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.001	0.009	48.774	0.014	0.014	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.024	-0.006	51.255	0.013	0.013	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.019	0.000	44.940	0.014	0.014	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.010	0.000	44.554	0.017	0.017	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.873	0.919	48.102	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.796	0.886	49.062	-0.194	-0.194	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.006	-0.022	43.675	0.015	0.015	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.014	0.002	47.135	0.015	0.015	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.800	-0.870	49.023	0.174	0.174	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.872	-0.916	47.127	0.231	0.231	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.026	-0.014	42.994	0.023	0.023	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.790	0.877	47.070	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	195	PRO	0	0.025	0.013	48.185	0.006	0.006	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.004	-0.007	40.676	0.019	0.019	0.000	0.000	0.000	0.000
193	A	197	TYR	0	-0.025	-0.038	43.301	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.861	-0.938	47.951	0.210	0.210	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.063	-0.057	47.324	0.006	0.006	0.000	0.000	0.000	0.000
196	A	200	PHE	0	-0.031	-0.020	41.251	0.018	0.018	0.000	0.000	0.000	0.000
197	A	201	MET	0	0.027	0.037	47.444	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.763	-0.877	50.913	0.238	0.238	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.050	-0.040	45.501	0.007	0.007	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.799	-0.907	46.139	0.263	0.263	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.971	-0.973	48.791	0.170	0.170	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.055	-0.029	51.868	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	207	CYS	0	-0.065	-0.025	47.902	0.011	0.011	0.000	0.000	0.000	0.000
204	A	208	HIS	0	0.058	0.032	46.689	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.016	-0.016	43.036	0.024	0.024	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.072	-0.025	41.486	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	211	GLN	0	0.003	-0.002	34.974	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.056	0.012	37.494	0.024	0.024	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.029	0.035	39.025	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	214	PRO	0	-0.042	-0.020	39.355	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	215	ILE	0	0.014	0.011	40.989	0.008	0.008	0.000	0.000	0.000	0.000
212	A	216	SER	0	0.016	-0.010	40.352	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	217	SER	0	0.043	0.010	42.515	0.024	0.024	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.855	0.931	37.602	-0.138	-0.138	0.000	0.000	0.000	0.000
215	A	219	HIS	0	0.031	0.030	36.840	0.027	0.027	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.830	0.896	34.564	-0.497	-0.497	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.043	-0.043	35.180	0.035	0.035	0.000	0.000	0.000	0.000
218	A	222	ARG	1	0.831	0.908	38.392	-0.332	-0.332	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.049	-0.001	37.572	0.029	0.029	0.000	0.000	0.000	0.000
220	A	224	PHE	0	0.061	0.030	40.683	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	225	PRO	0	-0.007	-0.009	43.718	0.031	0.031	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.010	0.003	45.553	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	227	LYS	0	-0.022	-0.015	47.045	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.831	-0.919	47.440	0.341	0.341	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.864	0.926	44.310	-0.381	-0.381	0.000	0.000	0.000	0.000
226	A	230	VAL	0	-0.051	-0.009	42.651	0.033	0.033	0.000	0.000	0.000	0.000
227	A	231	TYR	0	0.029	0.007	40.054	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	232	LEU	0	0.001	0.001	41.226	0.039	0.039	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.854	0.925	32.799	-0.651	-0.651	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.018	0.017	39.029	0.034	0.034	0.000	0.000	0.000	0.000
231	A	235	THR	0	-0.061	-0.027	35.285	0.009	0.009	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.033	0.021	38.235	0.012	0.012	0.000	0.000	0.000	0.000
233	A	237	ALA	0	-0.011	-0.015	34.824	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.823	-0.933	36.017	0.418	0.418	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.008	0.011	38.550	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.026	0.020	40.751	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.031	-0.016	41.296	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	242	CYS	0	-0.034	-0.012	42.950	0.019	0.019	0.000	0.000	0.000	0.000
239	A	243	ILE	0	0.050	0.027	43.613	0.011	0.011	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.033	-0.016	42.682	0.022	0.022	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.052	-0.030	38.494	0.038	0.038	0.000	0.000	0.000	0.000
242	A	246	MET	0	-0.010	0.019	38.671	0.012	0.012	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.033	-0.021	36.490	0.050	0.050	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.032	0.014	38.726	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.910	0.952	31.919	-0.786	-0.786	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.039	0.029	38.021	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.040	-0.025	35.631	0.048	0.048	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.077	0.038	38.263	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	253	PRO	0	0.024	0.015	38.748	0.050	0.050	0.000	0.000	0.000	0.000
250	A	254	THR	0	-0.085	-0.065	36.968	0.010	0.010	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.898	-0.956	39.621	0.561	0.561	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.743	-0.852	43.217	0.449	0.449	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.002	0.004	37.516	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.085	-0.047	40.971	0.014	0.014	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.839	0.885	41.934	-0.442	-0.442	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.029	0.003	43.952	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.963	0.987	37.975	-0.739	-0.739	0.000	0.000	0.000	0.000
258	A	262	HIS	0	-0.064	-0.013	42.587	0.020	0.020	0.000	0.000	0.000	0.000
259	A	263	VAL	0	0.031	0.024	45.579	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	264	LEU	0	0.025	0.008	40.860	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.031	-0.027	43.395	0.008	0.008	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.886	-0.934	45.030	0.465	0.465	0.000	0.000	0.000	0.000
263	A	267	GLY	0	-0.002	-0.010	48.364	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.032	-0.025	42.516	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.068	-0.043	46.952	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	270	ASN	0	-0.089	-0.045	48.871	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	271	TRP	0	0.043	0.033	46.897	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.875	-0.942	50.996	0.290	0.290	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.004	-0.016	52.542	0.004	0.004	0.000	0.000	0.000	0.000
270	A	274	GLU	-1	-0.991	-0.983	53.553	0.244	0.244	0.000	0.000	0.000	0.000
271	A	275	MET	0	-0.095	-0.029	54.410	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	276	ASN	0	-0.023	-0.013	51.635	0.018	0.018	0.000	0.000	0.000	0.000
273	A	277	ILE	0	0.052	0.003	44.861	0.009	0.009	0.000	0.000	0.000	0.000
274	A	278	HIS	0	0.012	0.014	48.933	0.010	0.010	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.939	0.952	50.464	-0.235	-0.235	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.008	-0.010	50.022	0.005	0.005	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.034	-0.020	45.754	0.016	0.016	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.046	-0.008	49.492	0.007	0.007	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.854	0.920	52.851	-0.333	-0.333	0.000	0.000	0.000	0.000
280	A	284	MET	0	-0.071	0.005	46.191	0.013	0.013	0.000	0.000	0.000	0.000
281	A	285	PHE	0	-0.058	-0.057	44.905	0.021	0.021	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.957	-0.956	51.020	0.306	0.306	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.016	0.005	51.080	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	288	CYS	0	-0.031	-0.031	55.252	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	289	TYR	0	-0.021	-0.017	55.213	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	290	PHE	0	0.039	0.018	48.128	0.015	0.015	0.000	0.000	0.000	0.000
287	A	291	PRO	0	-0.050	-0.016	49.559	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	292	MET	0	-0.018	-0.014	50.328	0.010	0.010	0.000	0.000	0.000	0.000
289	A	293	PRO	0	-0.023	0.001	50.861	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	294	ASP	-1	-0.785	-0.857	53.934	0.162	0.162	0.000	0.000	0.000	0.000
291	A	295	TRP	0	-0.036	-0.034	57.651	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	296	SER	0	-0.123	-0.081	60.684	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.841	-0.918	55.464	0.208	0.208	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.029	-0.007	59.129	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	299	PRO	0	-0.075	-0.039	59.621	0.001	0.001	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.914	0.949	53.203	-0.205	-0.205	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.062	-0.049	56.856	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.963	-0.988	55.239	0.191	0.191	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.949	-0.936	56.120	0.139	0.139	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.942	-0.978	50.854	0.184	0.184	0.000	0.000	0.000	0.000
301	A	305	ASP	-1	-0.943	-0.970	51.601	0.171	0.171	0.000	0.000	0.000	0.000
302	A	306	ASN	0	-0.122	-0.074	46.467	0.006	0.006	0.000	0.000	0.000	0.000
303	A	307	GLU	-1	-0.848	-0.923	46.711	0.166	0.166	0.000	0.000	0.000	0.000
304	A	308	GLU	-1	-0.946	-0.954	42.256	0.157	0.157	0.000	0.000	0.000	0.000
305	A	309	LEU	0	0.036	0.021	42.612	0.028	0.028	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.800	0.877	39.693	-0.131	-0.131	0.000	0.000	0.000	0.000
307	A	311	CYS	-1	-0.839	-0.754	34.015	0.412	0.412	0.000	0.000	0.000	0.000
308	A	312	ASN	0	-0.036	-0.029	35.053	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.013	-0.015	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	314	CYS	0	-0.009	-0.062	31.591	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	315	PHE	0	-0.030	-0.007	33.088	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	316	ALA	0	0.060	0.036	35.717	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	317	TYR	0	0.035	-0.002	37.552	0.026	0.026	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.877	0.953	38.390	-0.124	-0.124	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.007	-0.001	31.657	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.893	-0.958	32.713	0.042	0.042	0.000	0.000	0.000	0.000
317	A	321	GLY	0	-0.002	0.007	33.550	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.068	-0.053	34.488	0.008	0.008	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.845	-0.925	32.413	0.343	0.343	0.000	0.000	0.000	0.000
320	A	324	VAL	0	0.003	-0.010	35.988	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	325	PRO	0	-0.065	-0.020	37.063	0.045	0.045	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.001	0.008	37.380	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	327	VAL	0	-0.039	-0.009	33.145	0.011	0.011	0.000	0.000	0.000	0.000
324	A	328	SER	0	0.001	-0.014	36.521	-0.037	-0.037	0.000	0.000	0.000	0.000
325	A	329	CYS	0	-0.062	-0.032	37.102	0.025	0.025	0.000	0.000	0.000	0.000
326	A	330	ASP	-1	-0.731	-0.863	38.570	0.627	0.627	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.065	-0.071	40.987	-0.054	-0.054	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.019	-0.017	42.900	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	333	LYS	1	0.966	0.976	45.331	-0.360	-0.360	0.000	0.000	0.000	0.000
330	A	334	CYS	0	-0.045	-0.051	39.424	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	335	VAL	0	0.028	0.023	42.522	0.001	0.001	0.000	0.000	0.000	0.000
332	A	336	LEU	0	0.002	0.000	34.932	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.904	0.969	38.530	-0.386	-0.386	0.000	0.000	0.000	0.000
334	A	338	CYS	0	0.037	0.001	32.063	0.001	0.001	0.000	0.000	0.000	0.000
335	A	339	HIS	1	0.848	0.867	32.395	-0.354	-0.354	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.037	0.008	30.724	0.029	0.029	0.000	0.000	0.000	0.000
337	A	341	VAL	0	0.058	0.019	26.967	0.071	0.071	0.000	0.000	0.000	0.000
338	A	342	CYS	0	-0.045	-0.039	27.058	0.018	0.018	0.000	0.000	0.000	0.000
339	A	343	LEU	0	0.004	-0.004	27.306	0.012	0.012	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.836	-0.905	22.890	1.177	1.177	0.000	0.000	0.000	0.000
341	A	345	GLU	-1	-0.900	-0.959	20.102	1.305	1.305	0.000	0.000	0.000	0.000
342	A	346	TRP	0	-0.044	-0.015	22.351	0.151	0.151	0.000	0.000	0.000	0.000
343	A	347	PHE	0	0.034	-0.003	25.160	0.055	0.055	0.000	0.000	0.000	0.000
344	A	348	LYS	1	0.862	0.923	20.696	-1.387	-1.387	0.000	0.000	0.000	0.000
345	A	349	THR	0	-0.053	-0.023	20.372	0.281	0.281	0.000	0.000	0.000	0.000
346	A	350	LEU	0	-0.060	0.000	21.501	0.039	0.039	0.000	0.000	0.000	0.000
347	A	351	MET	0	-0.063	-0.030	24.807	-0.037	-0.037	0.000	0.000	0.000	0.000
348	A	352	ASP	-1	-0.828	-0.892	19.345	2.607	2.607	0.000	0.000	0.000	0.000
349	A	353	GLY	0	-0.035	-0.004	21.240	0.120	0.120	0.000	0.000	0.000	0.000
350	A	354	LYS	1	0.809	0.895	21.868	-2.287	-2.287	0.000	0.000	0.000	0.000
351	A	355	THR	0	-0.002	-0.037	25.177	-0.102	-0.102	0.000	0.000	0.000	0.000
352	A	356	PHE	0	0.038	0.003	28.256	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	357	LEU	0	-0.021	-0.009	31.156	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	358	GLU	-1	-0.863	-0.896	27.603	1.541	1.541	0.000	0.000	0.000	0.000
355	A	359	VAL	0	-0.028	-0.015	27.008	0.001	0.001	0.000	0.000	0.000	0.000
356	A	360	SER	0	0.006	0.011	30.301	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	361	PHE	0	-0.024	-0.026	32.564	-0.076	-0.076	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.055	0.036	30.614	0.087	0.087	0.000	0.000	0.000	0.000
359	A	363	GLN	0	-0.042	-0.024	31.164	-0.102	-0.102	0.000	0.000	0.000	0.000
360	A	364	CYS	0	-0.023	-0.027	32.003	0.028	0.028	0.000	0.000	0.000	0.000
361	A	365	PRO	0	-0.025	-0.025	30.589	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	366	PHE	0	0.019	0.011	33.012	-0.023	-0.023	0.000	0.000	0.000	0.000
363	A	367	CYS	-1	-0.774	-0.771	36.672	0.528	0.528	0.000	0.000	0.000	0.000
364	A	368	LYS	1	0.857	0.926	33.524	-0.758	-0.758	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.008	0.005	36.479	0.041	0.041	0.000	0.000	0.000	0.000
366	A	370	LYS	1	0.914	0.968	36.133	-0.671	-0.671	0.000	0.000	0.000	0.000
367	A	371	LEU	0	0.037	0.024	32.615	-0.052	-0.052	0.000	0.000	0.000	0.000
368	A	372	SER	0	0.038	0.013	33.802	0.093	0.093	0.000	0.000	0.000	0.000
369	A	373	THR	0	-0.012	-0.038	29.665	-0.041	-0.041	0.000	0.000	0.000	0.000
370	A	374	SER	0	-0.033	-0.003	31.551	0.016	0.016	0.000	0.000	0.000	0.000
371	A	375	PHE	0	0.063	0.018	33.121	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	376	ALA	0	0.036	0.018	28.040	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	377	ALA	0	-0.073	-0.039	29.363	0.029	0.029	0.000	0.000	0.000	0.000
374	A	378	LEU	0	-0.034	-0.023	31.898	-0.041	-0.041	0.000	0.000	0.000	0.000
375	A	379	LEU	0	-0.015	0.009	25.664	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.147	-0.078	26.140	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	381	ASP	-2	-1.692	-1.811	27.083	1.118	1.118	0.000	0.000	0.000	0.000

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