FMO DATABASE

FMODB ID: G75R1

Calculation Name: 3J7Q-Q-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: 3J7Q

Chain ID: Q

ChEMBL ID:

UniProt ID: Q29195

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1822165.262867
FMO2-HF: Nuclear repulsion	1748040.364845
FMO2-HF: Total energy	-74124.898022
FMO2-MP2: Total energy	-74343.153498

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:GLY)

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

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.
235.682	237.529	0.031	-0.832	-1.045	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.917

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	ASP	-1	-0.897	-0.927	3.375	-64.050	-62.203	0.031	-0.832	-1.045	-0.004
4	A	5	ILE	0	-0.018	-0.002	5.637	7.422	7.422	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.962	0.979	8.347	19.866	19.866	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.065	0.037	7.680	3.983	3.983	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.024	-0.019	11.975	1.491	1.491	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.893	0.928	15.197	19.644	19.644	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.809	-0.875	14.153	-20.439	-20.439	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.976	0.981	16.489	15.974	15.974	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.935	0.959	18.843	15.707	15.707	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.014	0.013	22.105	0.300	0.300	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.926	0.961	24.554	13.022	13.022	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.864	0.913	27.693	9.135	9.135	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.984	0.980	25.354	12.075	12.075	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.799	-0.886	30.724	-9.481	-9.481	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.004	-0.006	33.915	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.925	0.961	32.435	9.473	9.473	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.051	-0.031	36.540	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.095	0.035	38.397	-0.269	-0.269	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.799	-0.875	41.463	-7.357	-7.357	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.094	0.032	43.838	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.070	0.040	45.169	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.047	-0.013	41.288	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.808	0.866	35.816	8.452	8.452	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.037	0.033	41.397	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.033	0.013	43.248	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.050	-0.037	37.391	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.961	0.982	39.108	7.548	7.548	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.043	0.036	40.431	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.020	-0.048	39.846	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.879	0.944	34.266	9.009	9.009	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.041	0.033	37.151	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.032	0.010	39.613	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.043	-0.041	36.742	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.888	0.941	34.801	8.845	8.845	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.941	0.999	35.946	7.967	7.967	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.046	0.030	38.936	0.072	0.072	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.048	0.020	38.620	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.014	-0.003	39.704	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.070	0.025	36.609	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.037	0.018	38.936	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.067	0.040	39.952	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.067	0.031	34.466	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.059	-0.030	36.440	-0.192	-0.192	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.003	-0.002	38.287	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.008	0.014	35.164	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.934	0.964	32.414	9.234	9.234	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.876	0.916	35.606	7.647	7.647	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.028	0.019	38.674	0.038	0.038	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.032	0.039	32.514	0.066	0.066	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.080	-0.016	35.948	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.031	0.027	37.549	0.088	0.088	0.000	0.000	0.000	0.000
54	A	55	ARG	1	1.048	1.014	39.127	6.933	6.933	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.037	0.014	39.253	0.087	0.087	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.024	0.012	36.154	0.174	0.174	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.896	0.969	40.227	7.523	7.523	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.011	0.013	42.958	0.124	0.124	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.016	0.008	45.916	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.014	-0.009	49.446	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.056	-0.022	51.282	0.034	0.034	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.067	0.024	54.919	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.040	-0.010	57.522	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.876	0.941	49.661	6.370	6.370	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.013	0.009	54.240	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.050	0.035	55.150	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.958	0.978	55.728	5.598	5.598	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.892	0.938	51.041	6.154	6.154	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.018	-0.003	54.488	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.982	0.995	56.847	5.185	5.185	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.010	0.019	54.261	0.041	0.041	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.111	0.055	57.451	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.071	0.035	56.825	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.783	0.882	50.149	6.133	6.133	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.865	-0.930	56.420	-5.213	-5.213	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.031	0.017	58.430	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.865	0.952	52.635	6.025	6.025	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.015	0.002	51.963	0.057	0.057	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.030	0.000	51.954	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.004	-0.003	46.702	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.015	-0.017	47.504	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.020	0.009	41.976	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.016	-0.030	44.187	-0.185	-0.185	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.069	-0.032	46.771	0.077	0.077	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.064	0.044	50.461	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.044	-0.034	53.180	0.067	0.067	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.751	-0.893	55.629	-5.280	-5.280	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.814	-0.855	58.327	-5.626	-5.626	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.064	0.026	60.361	0.055	0.055	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.897	0.946	57.439	5.562	5.562	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.042	-0.030	61.626	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.041	0.030	64.406	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.808	-0.896	67.403	-4.736	-4.736	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.123	-0.071	63.182	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.030	0.002	62.085	0.046	0.046	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.967	0.994	63.394	4.982	4.982	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.041	-0.028	57.958	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.920	0.942	55.721	5.794	5.794	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.038	-0.019	53.814	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	101	CYS	0	0.030	0.041	50.315	0.043	0.043	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.041	-0.030	49.862	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.009	0.004	44.366	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.955	0.967	49.050	6.285	6.285	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.031	0.015	52.137	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.021	-0.014	55.362	0.081	0.081	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.075	0.028	57.471	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	ARG	1	1.020	1.025	60.928	5.119	5.119	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.050	0.032	58.504	0.050	0.050	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.936	0.967	56.923	5.555	5.555	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.023	-0.023	61.125	0.061	0.061	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.851	0.919	62.682	5.156	5.156	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.000	-0.015	58.291	0.027	0.027	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.019	-0.016	62.044	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	LYS	1	1.002	1.010	64.766	4.703	4.703	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.002	0.015	64.890	0.060	0.060	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.089	0.058	67.035	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.031	-0.017	62.636	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.918	0.959	58.602	5.333	5.333	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.050	-0.028	56.751	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.047	0.024	53.804	0.061	0.061	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.022	-0.036	51.394	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.033	-0.038	45.089	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.790	-0.856	47.618	-6.459	-6.459	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.085	0.032	49.343	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.016	-0.013	47.323	0.028	0.028	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.052	-0.030	46.989	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.027	0.014	48.720	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.857	-0.896	52.186	-5.817	-5.817	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.020	0.003	49.592	0.046	0.046	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.030	0.024	46.768	-0.174	-0.174	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.918	0.959	43.296	7.154	7.154	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.004	-0.001	45.410	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.003	0.003	46.961	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.102	0.056	49.699	0.092	0.092	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.079	-0.043	48.119	0.040	0.040	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.042	0.015	49.116	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.031	-0.002	42.539	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.002	0.006	46.615	0.020	0.020	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.011	-0.024	44.273	-0.211	-0.211	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.026	0.033	46.331	0.119	0.119	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.032	-0.023	45.817	-0.176	-0.176	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.906	0.940	37.222	8.370	8.370	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.963	0.981	38.633	8.119	8.119	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.009	0.018	44.003	0.096	0.096	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.865	0.927	40.436	7.767	7.767	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.843	-0.928	45.812	-6.404	-6.404	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.035	0.012	41.671	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.001	-0.016	38.142	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.960	0.986	43.492	6.433	6.433	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.043	-0.016	43.650	0.145	0.145	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.037	-0.021	37.311	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.012	-0.009	39.030	0.178	0.178	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.957	0.992	38.316	7.312	7.312	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.093	0.037	39.544	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.056	-0.005	42.216	0.105	0.105	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.032	0.010	45.583	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.013	-0.011	41.331	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.012	-0.008	43.845	0.106	0.106	0.000	0.000	0.000	0.000
159	A	160	HIS	0	0.069	0.031	45.598	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.028	-0.018	44.041	-0.194	-0.194	0.000	0.000	0.000	0.000
161	A	162	HIS	0	0.015	0.022	46.117	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.017	0.009	43.264	0.029	0.029	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.834	0.908	46.389	6.515	6.515	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.062	0.043	46.555	-0.167	-0.167	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.004	-0.018	41.982	0.062	0.062	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.016	0.003	48.103	0.029	0.029	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.994	0.998	51.734	5.808	5.808	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.079	0.018	53.288	0.089	0.089	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.908	0.980	56.044	5.594	5.594	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.111	0.040	57.385	0.088	0.088	0.000	0.000	0.000	0.000
171	A	172	ARG	1	1.000	1.003	59.752	4.814	4.814	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.995	0.982	60.729	5.066	5.066	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.009	0.011	55.602	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.845	-0.937	50.795	-6.355	-6.355	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.803	0.890	54.871	5.532	5.532	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.034	0.010	55.979	0.108	0.108	0.000	0.000	0.000	0.000
177	A	178	ARG	1	1.048	1.031	50.759	6.094	6.094	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.061	0.040	51.699	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.842	0.916	50.174	6.173	6.173	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.938	0.949	54.906	5.425	5.425	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.094	0.053	57.523	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.045	0.035	58.512	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.903	0.945	58.919	5.182	5.182	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.035	0.023	56.234	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.056	0.041	48.667	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.782	0.888	53.141	5.983	5.983	0.000	0.000	0.000	0.000
187	A	188	ASN	-1	-0.823	-0.888	48.699	-6.259	-6.259	0.000	0.000	0.000	0.000

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