FMO DATABASE

FMODB ID: R4YV8

Calculation Name: 4V8P-A-Xray547

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: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

Base Structure: X-ray

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2269972.889456
FMO2-HF: Nuclear repulsion	2187421.188173
FMO2-HF: Total energy	-82551.701283
FMO2-MP2: Total energy	-82796.69789

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.
445.644	447.73	0.052	-0.819	-1.317	-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 : 0.941 / q_NPA : 0.960

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	TYR	0	0.033	-0.010	3.847	6.733	7.458	-0.001	-0.252	-0.472	0.000
4	A	5	LYS	1	0.904	0.943	3.446	45.072	45.474	0.003	-0.150	-0.254	0.000
5	A	6	TYR	0	0.151	0.076	2.796	0.530	1.489	0.050	-0.417	-0.591	-0.004
6	A	7	LEU	0	0.015	0.010	6.912	6.176	6.176	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.852	-0.893	7.864	-27.261	-27.261	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.923	-0.969	8.518	-29.533	-29.533	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.020	0.024	11.141	2.479	2.479	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.028	-0.017	12.505	2.961	2.961	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.845	0.910	11.125	26.326	26.326	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.997	1.020	12.300	25.405	25.405	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.850	0.919	17.101	16.375	16.375	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.024	0.006	19.723	0.636	0.636	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.050	0.043	18.780	0.343	0.343	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.806	-0.890	21.281	-13.131	-13.131	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.047	0.025	16.164	0.138	0.138	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.061	-0.016	15.965	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.045	0.009	19.805	0.596	0.596	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.016	0.035	23.167	0.494	0.494	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.035	0.016	17.905	0.294	0.294	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.067	-0.047	20.857	0.313	0.313	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.913	0.952	23.606	12.439	12.439	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.058	0.043	23.902	0.397	0.397	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.904	0.942	17.470	16.833	16.833	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.099	-0.088	25.051	0.379	0.379	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.041	0.020	27.849	0.250	0.250	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.811	-0.899	25.026	-12.404	-12.404	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.087	-0.057	22.480	0.067	0.067	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.858	0.913	29.281	10.379	10.379	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.011	0.020	32.345	0.512	0.512	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.022	0.036	28.655	0.179	0.179	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.054	0.028	32.774	0.130	0.130	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.048	-0.031	32.802	-0.325	-0.325	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.024	-0.029	31.405	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.011	0.003	28.335	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	38	LYS	1	1.019	1.017	26.795	10.854	10.854	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.026	-0.017	23.287	0.065	0.065	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.039	0.015	23.917	-0.137	-0.137	0.000	0.000	0.000	0.000
40	A	41	ARG	1	1.004	0.995	17.544	15.676	15.676	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.005	0.001	16.168	0.284	0.284	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.015	0.011	16.846	-1.232	-1.232	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.798	0.911	14.694	19.110	19.110	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.090	0.047	11.485	0.093	0.093	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.775	-0.901	9.149	-27.462	-27.462	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.853	0.926	10.518	19.419	19.419	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.058	0.020	13.856	0.779	0.779	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.969	1.001	8.801	29.079	29.079	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.768	0.875	10.359	29.106	29.106	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.111	-0.044	13.764	1.133	1.133	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.071	0.030	16.005	1.123	1.123	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.032	-0.028	15.154	0.592	0.592	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.915	0.953	13.603	18.193	18.193	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.007	0.015	14.692	1.403	1.403	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.915	0.956	17.298	14.361	14.361	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.795	-0.891	20.320	-12.456	-12.456	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.048	0.015	24.040	0.031	0.031	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.030	-0.018	19.658	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.006	0.003	23.034	0.195	0.195	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.043	-0.021	19.428	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	62	TRP	0	0.063	0.036	23.376	0.453	0.453	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.872	0.945	22.261	12.794	12.794	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.001	0.000	26.811	0.482	0.482	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.855	0.945	28.625	9.068	9.068	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.062	-0.039	31.157	0.354	0.354	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.991	1.000	33.185	8.023	8.023	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.857	0.932	30.511	10.009	10.009	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.044	0.014	35.614	0.217	0.217	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.006	0.005	37.875	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.884	0.942	40.506	7.267	7.267	0.000	0.000	0.000	0.000
71	A	72	LYS	1	1.036	1.023	42.722	6.630	6.630	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.863	0.940	46.086	6.175	6.175	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.036	-0.014	47.376	0.070	0.070	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.005	0.011	49.922	0.043	0.043	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.070	0.029	53.633	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.996	0.985	56.134	5.309	5.309	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.020	-0.002	54.643	0.021	0.021	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.024	0.012	55.635	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.073	-0.045	54.842	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.089	0.045	57.612	0.031	0.031	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.001	-0.014	58.737	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	83	LYS	1	1.012	1.016	58.676	5.373	5.373	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.116	0.044	57.875	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.001	0.007	53.790	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.056	-0.030	53.130	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.017	0.021	54.047	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.054	0.033	51.202	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.019	-0.021	49.946	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.071	0.016	47.580	-0.183	-0.183	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.041	0.031	44.839	-0.252	-0.252	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.029	0.041	43.760	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.919	0.942	38.810	7.656	7.656	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.004	-0.009	36.934	0.152	0.152	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.031	0.019	37.732	-0.169	-0.169	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.774	0.866	34.013	8.815	8.815	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.000	-0.014	29.251	0.093	0.093	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.093	0.030	30.613	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.816	0.912	22.482	13.521	13.521	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.040	0.031	28.535	0.071	0.071	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.044	-0.021	30.737	0.288	0.288	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.036	0.012	28.611	0.156	0.156	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.741	-0.802	26.101	-11.802	-11.802	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.794	-0.867	29.723	-8.552	-8.552	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.923	0.969	32.737	8.930	8.930	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.037	0.016	28.302	0.114	0.114	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.004	-0.003	31.489	0.115	0.115	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.891	0.925	32.917	8.434	8.434	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.934	0.985	33.849	9.077	9.077	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.028	-0.015	30.966	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.004	0.003	32.897	-0.268	-0.268	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.826	-0.911	33.944	-8.886	-8.886	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.041	-0.012	28.545	-0.230	-0.230	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.851	0.924	28.430	9.751	9.751	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.004	-0.005	26.545	-0.498	-0.498	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.048	0.053	20.529	0.145	0.145	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.034	-0.031	20.623	0.332	0.332	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.019	0.001	22.665	0.046	0.046	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.064	-0.066	18.753	-0.696	-0.696	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.001	0.007	20.261	0.059	0.059	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.031	-0.018	19.937	-1.098	-1.098	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.124	0.072	21.890	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.050	-0.029	24.597	0.341	0.341	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.669	-0.806	28.016	-10.088	-10.088	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.048	0.023	31.095	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.011	-0.011	34.321	0.211	0.211	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.020	0.008	31.959	0.139	0.139	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.824	0.900	27.889	11.025	11.025	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.027	0.020	26.326	0.262	0.262	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.055	-0.053	24.302	-0.700	-0.700	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.678	-0.809	20.332	-15.004	-15.004	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.039	-0.037	22.642	-0.457	-0.457	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.012	-0.003	18.441	-0.068	-0.068	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.009	-0.012	22.533	0.290	0.290	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.011	0.009	24.123	-0.481	-0.481	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.760	-0.866	25.735	-9.762	-9.762	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.006	-0.019	28.751	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.030	-0.041	31.162	0.310	0.310	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.056	0.036	26.449	0.355	0.355	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.080	0.018	29.332	-0.212	-0.212	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.009	0.004	24.467	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.092	-0.044	24.020	-0.568	-0.568	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.887	0.932	26.324	9.152	9.152	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.064	0.026	27.499	0.230	0.230	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.827	-0.895	20.929	-14.671	-14.671	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.060	0.013	23.696	0.035	0.035	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.892	0.961	16.482	16.090	16.090	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.071	-0.053	20.749	-0.198	-0.198	0.000	0.000	0.000	0.000
148	A	149	ASN	0	0.074	0.060	24.307	0.118	0.118	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.045	0.027	24.064	0.494	0.494	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.110	-0.055	25.950	0.338	0.338	0.000	0.000	0.000	0.000
151	A	152	CYS	0	0.000	0.023	28.905	0.224	0.224	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.884	-0.919	31.194	-8.921	-8.921	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.010	-0.026	34.284	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.037	0.032	35.344	0.073	0.073	0.000	0.000	0.000	0.000
155	A	156	HIS	0	0.010	0.006	30.830	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.989	1.009	32.401	7.735	7.735	0.000	0.000	0.000	0.000
157	A	158	HIS	0	0.028	0.013	33.736	0.231	0.231	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.876	0.933	25.660	11.678	11.678	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.834	-0.940	30.132	-9.895	-9.895	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.001	0.005	31.552	0.065	0.065	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.832	0.911	34.756	9.033	9.033	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.025	-0.015	32.512	0.006	0.006	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.005	0.000	30.938	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.012	-0.015	27.229	-0.552	-0.552	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.020	-0.008	23.427	0.191	0.191	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.027	0.000	25.727	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.076	0.025	27.633	0.286	0.286	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.966	0.981	26.758	11.507	11.507	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.908	0.960	26.988	11.524	11.524	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.004	0.011	29.741	0.199	0.199	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.889	0.929	32.965	9.563	9.563	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.062	0.030	32.600	0.167	0.167	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.035	-0.015	31.306	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.858	0.925	23.277	12.640	12.640	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.039	0.039	28.412	-0.294	-0.294	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.976	0.992	27.999	11.418	11.418	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.117	0.057	32.434	-0.150	-0.150	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.104	0.052	35.427	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.988	0.987	31.444	9.850	9.850	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.024	-0.015	34.946	0.014	0.014	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.989	0.999	37.014	7.400	7.400	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.013	0.012	39.944	0.107	0.107	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.059	-0.038	35.810	0.111	0.111	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.832	0.893	31.490	9.494	9.494	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.086	0.037	37.902	0.082	0.082	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.020	-0.002	38.675	0.245	0.245	0.000	0.000	0.000	0.000
187	A	188	ARG	1	1.019	1.015	40.061	7.753	7.753	0.000	0.000	0.000	0.000
188	A	189	LYS	1	1.000	0.994	42.190	7.309	7.309	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.028	0.041	43.621	0.186	0.186	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.047	0.025	42.848	0.124	0.124	0.000	0.000	0.000	0.000
191	A	192	TRP	0	0.004	-0.001	44.857	0.030	0.030	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.988	0.972	45.598	6.935	6.935	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.007	0.000	47.080	0.106	0.106	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.828	0.904	44.663	7.007	7.007	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.016	0.008	50.519	0.154	0.154	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.064	-0.021	52.035	0.109	0.109	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.063	0.047	54.552	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.910	0.950	52.077	6.187	6.187	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.063	0.038	57.958	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.940	0.962	55.502	5.576	5.576	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.980	0.993	62.303	5.126	5.126	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.002	-0.003	64.555	0.038	0.038	0.000	0.000	0.000	0.000
203	A	204	ARG	0	0.080	0.058	64.364	-0.246	-0.246	0.000	0.000	0.000	0.000

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