FMO DATABASE

FMODB ID: QLJ1Y

Calculation Name: 3J80-E-Other547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3J80

Chain ID: E

ChEMBL ID:

UniProt ID: P38912

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-05

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3426334.973566
FMO2-HF: Nuclear repulsion	3325081.344477
FMO2-HF: Total energy	-101253.629089
FMO2-MP2: Total energy	-101555.085907

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
298.545	302.127	-0.015	-1.936	-1.63	-0.008

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.934

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	4	GLY	0	0.076	0.060	3.628	8.771	12.289	-0.013	-1.878	-1.626	-0.008
4	A	5	PRO	0	0.000	0.014	4.092	-9.680	-9.672	-0.001	-0.057	0.050	0.000
5	A	6	LYS	1	0.972	0.975	4.794	53.270	53.326	-0.001	-0.001	-0.054	0.000
6	A	7	LYS	1	0.941	0.968	7.436	31.226	31.226	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.079	0.044	10.963	0.137	0.137	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.012	0.003	11.732	-2.319	-2.319	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.976	1.002	12.930	21.918	21.918	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.750	0.871	15.352	12.873	12.873	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.020	0.004	17.596	0.685	0.685	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.008	-0.003	13.594	0.080	0.080	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.015	-0.009	15.608	-0.788	-0.788	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.007	0.009	17.101	0.282	0.282	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.078	0.027	19.638	0.130	0.130	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.061	0.032	23.146	0.609	0.609	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.011	-0.015	19.102	0.348	0.348	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.083	-0.034	24.631	0.481	0.481	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.032	-0.005	21.638	0.124	0.124	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.782	-0.868	25.444	-11.583	-11.583	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.949	0.976	24.215	11.090	11.090	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.097	0.044	24.360	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.000	0.002	25.586	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.045	0.012	22.675	-0.175	-0.175	0.000	0.000	0.000	0.000
25	A	26	CYS	0	0.018	0.014	18.203	-0.507	-0.507	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.031	-0.042	13.992	-1.743	-1.743	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.048	0.035	17.553	1.067	1.067	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.004	-0.006	17.757	-0.916	-0.916	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.864	0.937	10.501	25.987	25.987	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.012	0.010	16.220	0.250	0.250	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.036	-0.032	15.954	-1.212	-1.212	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.001	-0.007	15.407	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.040	0.011	16.950	0.710	0.710	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.007	0.014	20.253	-0.491	-0.491	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.041	-0.019	20.813	-0.332	-0.332	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.882	0.940	17.323	13.028	13.028	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.025	-0.016	12.622	0.153	0.153	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.958	0.947	14.249	20.986	20.986	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.907	-0.935	17.707	-13.694	-13.694	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.033	-0.018	19.385	0.348	0.348	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.069	0.027	22.092	0.038	0.038	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.026	0.002	20.359	0.240	0.240	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.069	0.036	22.966	0.314	0.314	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.007	-0.003	23.834	0.343	0.343	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.057	-0.026	23.244	0.193	0.193	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.011	0.002	26.345	0.283	0.283	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.060	0.016	29.067	0.273	0.273	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.915	0.985	25.307	11.892	11.892	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.001	-0.017	27.420	0.028	0.028	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.801	0.896	28.091	11.291	11.291	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.009	0.002	32.228	0.246	0.246	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.837	0.943	34.044	9.467	9.467	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.025	0.015	35.395	0.178	0.178	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.026	0.005	32.511	0.041	0.041	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.027	0.001	34.071	-0.152	-0.152	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.041	-0.044	30.532	-0.634	-0.634	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.006	-0.009	27.478	0.045	0.045	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.964	0.980	28.459	9.772	9.772	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.752	-0.860	30.808	-9.143	-9.143	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.016	0.004	28.313	0.038	0.038	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.949	0.966	24.585	12.509	12.509	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.001	0.015	29.713	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.073	0.034	33.066	0.058	0.058	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.056	-0.025	27.485	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.021	-0.020	30.536	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.017	-0.010	32.815	0.040	0.040	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.889	0.950	33.223	9.296	9.296	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.083	0.045	35.253	0.116	0.116	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.044	-0.007	31.226	0.053	0.053	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.844	0.921	32.987	8.141	8.141	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.038	-0.018	28.017	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.749	-0.879	30.269	-10.540	-10.540	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.073	0.055	32.459	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.906	0.941	31.051	10.068	10.068	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.002	0.003	31.895	-0.201	-0.201	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.910	0.962	26.333	11.059	11.059	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.048	0.020	27.615	0.279	0.279	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.905	-0.947	22.980	-12.897	-12.897	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.009	-0.012	22.575	0.077	0.077	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.052	-0.035	19.302	0.328	0.328	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.100	0.051	20.556	-0.829	-0.829	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.064	-0.036	19.612	0.382	0.382	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.049	0.034	22.084	0.191	0.191	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.028	-0.041	24.542	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.021	-0.013	25.201	0.426	0.426	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.006	-0.003	27.750	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.807	-0.862	26.802	-11.493	-11.493	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.057	0.023	30.234	0.086	0.086	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.091	-0.041	30.104	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.073	0.037	33.415	0.147	0.147	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.067	-0.029	34.395	-0.293	-0.293	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.789	-0.889	38.009	-7.711	-7.711	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.034	0.027	40.521	0.203	0.203	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.048	-0.052	40.366	-0.262	-0.262	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.020	0.021	42.331	0.185	0.185	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.798	-0.859	39.161	-7.885	-7.885	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.003	0.002	38.127	-0.419	-0.419	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.000	-0.019	34.453	0.037	0.037	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.860	0.910	33.794	8.344	8.344	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.045	-0.009	27.864	0.068	0.068	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.030	0.008	30.885	-0.230	-0.230	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.016	-0.011	25.317	0.083	0.083	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.774	-0.892	31.721	-8.726	-8.726	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.003	0.003	33.131	-0.234	-0.234	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.795	0.907	32.400	8.514	8.514	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.006	0.017	29.401	-0.318	-0.318	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.881	0.923	27.863	9.301	9.301	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.017	0.003	24.760	0.347	0.347	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.009	0.003	29.668	0.056	0.056	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.019	-0.011	33.233	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.093	-0.054	35.114	0.221	0.221	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.858	0.901	36.947	7.481	7.481	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.049	-0.023	38.576	0.134	0.134	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.096	0.038	41.435	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.844	-0.940	42.772	-7.430	-7.430	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.916	-0.937	43.726	-6.594	-6.594	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.767	-0.864	40.890	-7.857	-7.857	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.087	-0.039	38.934	-0.247	-0.247	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.008	-0.018	39.963	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.016	-0.016	38.150	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.752	0.871	28.083	10.783	10.783	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.016	0.014	35.085	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.024	-0.025	30.471	-0.332	-0.332	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.838	0.934	27.593	11.413	11.413	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.009	0.012	29.480	-0.447	-0.447	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.909	0.956	20.195	14.526	14.526	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.869	0.918	23.502	12.775	12.775	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.085	0.052	28.758	0.086	0.086	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.013	0.005	26.616	-0.590	-0.590	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.069	0.044	31.455	0.198	0.198	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.010	-0.002	31.313	-0.348	-0.348	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.963	0.960	28.256	11.070	11.070	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.955	0.961	33.482	8.724	8.724	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.078	0.058	36.238	0.207	0.207	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.021	0.006	36.030	0.098	0.098	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.035	0.027	34.932	-0.361	-0.361	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.059	-0.041	26.925	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.058	0.036	31.554	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.045	-0.024	24.887	-0.230	-0.230	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.039	0.005	27.935	0.056	0.056	0.000	0.000	0.000	0.000
141	A	142	HIS	0	-0.010	-0.024	23.701	-0.387	-0.387	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.856	-0.925	24.301	-11.802	-11.802	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.016	0.010	24.104	0.185	0.185	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.879	0.935	25.029	9.967	9.967	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.038	-0.015	26.229	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.036	0.024	29.040	0.044	0.044	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.936	0.956	32.886	8.945	8.945	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.048	0.013	35.141	0.097	0.097	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.007	0.008	35.282	0.061	0.061	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.772	-0.887	38.187	-7.212	-7.212	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.014	-0.017	40.089	-0.203	-0.203	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.032	0.006	41.195	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.001	0.027	35.985	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.926	0.942	35.854	7.957	7.957	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.001	-0.015	29.993	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.085	-0.047	30.060	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.679	-0.803	32.169	-8.435	-8.435	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.069	-0.060	33.068	-0.334	-0.334	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.004	0.000	34.611	0.258	0.258	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.850	0.920	35.584	7.187	7.187	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.040	-0.023	33.243	0.016	0.016	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.723	-0.850	36.520	-7.930	-7.930	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.117	-0.037	34.594	0.033	0.033	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.033	0.005	36.568	-0.131	-0.131	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.019	0.008	38.893	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.068	-0.030	35.290	-0.203	-0.203	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.057	-0.046	35.533	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.053	-0.033	36.207	-0.205	-0.205	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.029	0.009	39.186	0.131	0.131	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.802	-0.874	40.987	-7.039	-7.039	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.048	-0.047	38.688	-0.345	-0.345	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.023	0.015	38.501	0.232	0.232	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.782	0.862	38.448	7.819	7.819	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.012	-0.035	34.383	0.009	0.009	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.892	-0.943	38.361	-7.273	-7.273	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.063	-0.028	40.924	-0.146	-0.146	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.023	0.013	42.758	0.163	0.163	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.855	0.926	41.538	7.410	7.410	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.039	-0.004	40.879	-0.153	-0.153	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.013	-0.007	34.940	-0.196	-0.196	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.031	0.002	32.021	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.040	-0.002	29.847	-0.298	-0.298	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.039	-0.043	27.387	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.057	0.015	25.285	-0.551	-0.551	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.016	-0.010	24.710	0.372	0.372	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.961	0.969	25.914	10.183	10.183	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.007	-0.004	28.825	0.402	0.402	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.041	-0.001	25.757	0.284	0.284	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.035	0.018	29.897	0.067	0.067	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.761	0.891	32.691	8.708	8.708	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.008	-0.008	35.077	-0.230	-0.230	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.002	-0.016	37.894	0.084	0.084	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.012	-0.008	40.083	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.012	0.009	37.189	0.008	0.008	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.007	0.005	40.149	0.163	0.163	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.064	0.030	40.161	0.043	0.043	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.863	0.909	33.662	8.950	8.950	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.881	-0.922	35.295	-8.666	-8.666	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.952	0.942	34.826	7.475	7.475	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.011	0.000	31.971	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.864	-0.922	32.039	-9.317	-9.317	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.020	0.029	28.656	-0.245	-0.245	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.041	-0.020	27.227	-0.502	-0.502	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.112	-0.089	21.919	-0.308	-0.308	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.769	-0.853	28.147	-9.633	-9.633	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.027	-0.014	30.281	-0.391	-0.391	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.003	-0.005	32.858	0.255	0.255	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.016	-0.015	35.410	0.029	0.029	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.043	-0.012	35.090	0.171	0.171	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.932	0.964	39.218	6.814	6.814	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.782	-0.901	40.461	-7.705	-7.705	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.007	-0.021	42.135	0.080	0.080	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.022	-0.004	44.412	0.146	0.146	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.833	-0.894	45.804	-6.450	-6.450	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.004	0.006	40.747	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.012	-0.005	40.538	-0.116	-0.116	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.057	-0.034	34.713	-0.222	-0.222	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.056	0.034	33.182	0.078	0.078	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.092	-0.044	30.254	-0.366	-0.366	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.993	1.006	22.978	12.863	12.863	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.046	0.027	29.243	-0.116	-0.116	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.006	-0.008	24.705	-0.143	-0.143	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.035	-0.011	25.066	-0.518	-0.518	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.003	0.033	27.544	0.158	0.158	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.009	-0.004	30.212	-0.251	-0.251	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.066	0.032	32.536	0.134	0.134	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.014	-0.003	36.218	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.032	0.012	38.070	0.110	0.110	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.830	-0.890	41.695	-6.933	-6.933	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.030	0.005	44.931	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.008	-0.003	46.639	0.138	0.138	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.937	0.972	46.341	6.388	6.388	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.001	0.010	41.280	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.010	-0.013	40.344	0.031	0.031	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.005	0.000	36.059	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.049	0.046	40.273	0.053	0.053	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.002	0.004	37.805	-0.274	-0.274	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.029	0.022	36.591	0.179	0.179	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.984	0.982	39.756	7.877	7.877	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.014	0.002	40.174	-0.182	-0.182	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.928	0.952	40.891	7.120	7.120	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.055	0.029	37.488	0.016	0.016	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.006	0.019	38.408	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.930	0.960	35.713	8.606	8.606	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.003	0.030	39.283	0.062	0.062	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.031	0.007	40.052	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.006	-0.019	38.666	0.078	0.078	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.011	0.004	41.434	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.732	-0.847	44.934	-6.844	-6.844	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.855	-0.940	39.920	-8.045	-8.045	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.881	0.928	40.468	7.650	7.650	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.872	-0.922	44.762	-6.355	-6.355	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.908	0.928	45.136	7.093	7.093	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.881	0.937	42.840	7.287	7.287	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.872	0.931	46.356	6.657	6.657	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.072	0.059	49.566	0.113	0.113	0.000	0.000	0.000	0.000
257	A	258	GLN	0	-0.072	-0.042	48.068	0.040	0.040	0.000	0.000	0.000	0.000
258	A	259	HIS	0	-0.033	-0.017	48.677	-0.104	-0.104	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.015	0.002	51.866	0.136	0.136	0.000	0.000	0.000	0.000
260	A	261	LEU	-1	-0.947	-0.962	52.178	-6.047	-6.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)