FMO DATABASE

FMODB ID: LRNQ9

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1753417.95128
FMO2-HF: Nuclear repulsion	1679503.122551
FMO2-HF: Total energy	-73914.828728
FMO2-MP2: Total energy	-74135.941638

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.
215.296	216.81	-0.012	-0.743	-0.76	-0.002

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 : 0.944

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	0.093	0.053	3.886	2.841	4.355	-0.012	-0.743	-0.760	-0.002
4	A	5	PRO	0	0.031	0.027	6.017	2.636	2.636	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.006	-0.006	9.141	-1.191	-1.191	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.065	0.043	11.248	1.615	1.615	0.000	0.000	0.000	0.000
7	A	8	LYS	1	1.017	0.986	13.988	13.503	13.503	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.025	0.017	14.814	1.164	1.164	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.822	0.920	4.941	36.282	36.282	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.004	-0.008	12.981	0.434	0.434	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.009	-0.013	14.240	0.806	0.806	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.067	0.031	15.029	0.462	0.462	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.931	0.975	11.670	21.519	21.519	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.111	0.047	16.901	0.526	0.526	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.022	-0.015	18.419	0.248	0.248	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.868	0.944	18.317	15.550	15.550	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.010	0.005	19.518	0.569	0.569	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.018	0.017	23.491	0.257	0.257	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.914	0.954	24.485	9.655	9.655	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.022	0.030	27.047	0.152	0.152	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.999	-1.022	28.871	-9.501	-9.501	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.866	-0.920	31.951	-9.455	-9.455	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.966	-0.970	31.045	-9.618	-9.618	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.011	-0.010	34.273	0.040	0.040	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.010	-0.003	33.423	-0.164	-0.164	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.029	-0.017	35.531	0.224	0.224	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.045	0.028	36.908	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.054	0.024	37.123	0.054	0.054	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.964	0.972	39.175	6.839	6.839	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.984	0.980	42.750	6.675	6.675	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.007	-0.005	43.647	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.037	0.030	44.686	0.097	0.097	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.889	0.929	37.895	8.013	8.013	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.961	0.997	42.490	6.186	6.186	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.011	0.021	44.845	0.064	0.064	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.028	-0.031	43.899	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.002	0.011	46.716	0.028	0.028	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.027	0.018	48.800	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.960	0.967	50.412	5.536	5.536	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.021	0.001	53.991	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.884	0.957	56.665	5.385	5.385	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.024	-0.013	60.039	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.767	-0.846	62.641	-5.021	-5.021	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.073	-0.023	56.494	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.069	0.029	60.643	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.022	0.001	57.766	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.062	0.021	58.814	0.093	0.093	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.016	-0.018	60.673	0.097	0.097	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.011	-0.002	60.620	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.011	0.011	56.763	0.031	0.031	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.036	0.024	60.719	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.034	-0.020	54.174	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.059	0.034	57.536	0.021	0.021	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.080	0.029	54.025	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.029	-0.007	52.238	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.978	0.979	50.747	6.128	6.128	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.042	-0.038	51.069	0.031	0.031	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.930	0.980	54.008	5.740	5.740	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.088	0.039	57.857	0.036	0.036	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.830	0.920	56.936	5.540	5.540	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.934	0.970	60.507	4.664	4.664	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.041	-0.018	56.042	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.039	0.030	58.405	0.040	0.040	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.001	0.000	53.634	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.039	-0.015	51.698	0.062	0.062	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.973	0.971	51.781	5.975	5.975	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.040	0.021	51.233	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.010	0.006	43.854	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.925	0.940	42.881	7.100	7.100	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.042	-0.034	42.675	0.073	0.073	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.005	-0.003	44.568	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.093	-0.035	44.319	0.141	0.141	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.007	0.002	48.444	0.028	0.028	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.002	-0.001	47.354	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.039	-0.019	50.831	0.137	0.137	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.060	0.013	52.230	-0.150	-0.150	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.029	0.016	54.666	0.112	0.112	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.066	0.031	56.222	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.024	-0.010	52.640	0.063	0.063	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.926	0.944	56.567	5.496	5.496	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.020	0.005	59.599	0.073	0.073	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.017	0.020	58.425	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.052	0.041	56.420	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.106	-0.060	53.607	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.048	-0.020	50.086	0.046	0.046	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.059	0.052	48.450	0.092	0.092	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.867	0.930	48.471	6.217	6.217	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.957	0.979	40.182	7.491	7.491	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.044	-0.033	48.075	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.054	0.034	49.478	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.071	0.022	51.108	0.166	0.166	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.026	0.016	53.577	0.094	0.094	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.032	-0.018	51.543	0.040	0.040	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.038	-0.031	55.590	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.039	0.042	58.202	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.040	-0.065	61.417	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.068	-0.030	62.848	0.067	0.067	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.042	0.012	65.692	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.060	-0.020	67.124	0.039	0.039	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.910	0.952	62.791	4.888	4.888	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.030	-0.009	63.053	0.072	0.072	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.835	-0.912	63.464	-5.031	-5.031	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.072	-0.037	56.066	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.044	-0.005	59.995	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.004	0.011	58.665	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.022	-0.021	54.671	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.003	-0.006	52.008	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.042	-0.042	49.813	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.014	0.017	48.442	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.905	0.965	45.842	6.351	6.351	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.093	-0.037	44.403	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.722	-0.860	41.984	-6.788	-6.788	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.859	-0.904	40.326	-7.547	-7.547	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.846	-0.929	36.686	-8.114	-8.114	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.055	-0.036	37.864	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.092	-0.056	40.424	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.038	0.030	36.545	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.917	0.942	36.218	8.381	8.381	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.821	-0.895	30.907	-9.969	-9.969	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.917	0.939	31.735	9.556	9.556	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.092	0.065	30.520	-0.291	-0.291	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.963	0.974	21.034	13.193	13.193	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.898	0.977	28.669	8.622	8.622	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.006	-0.006	25.468	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.083	0.023	24.694	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.949	0.983	21.441	13.726	13.726	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.041	0.023	27.922	0.204	0.204	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.037	0.018	30.382	0.344	0.344	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.004	-0.004	31.478	0.274	0.274	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.960	0.994	33.399	8.763	8.763	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.040	-0.040	31.920	-0.317	-0.317	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.911	-0.947	32.762	-8.128	-8.128	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.065	-0.036	32.283	-0.289	-0.289	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.060	0.032	28.316	0.275	0.275	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.773	-0.878	31.497	-8.679	-8.679	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.834	-0.921	27.019	-10.940	-10.940	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.053	-0.043	28.637	0.402	0.402	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.830	0.909	32.856	8.845	8.845	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.948	1.004	34.017	8.631	8.631	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.979	0.984	30.192	10.104	10.104	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.871	-0.947	34.995	-7.999	-7.999	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.064	-0.043	37.709	0.342	0.342	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.878	-0.942	35.656	-8.508	-8.508	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.860	0.937	34.826	8.753	8.753	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.928	0.958	40.071	7.169	7.169	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.021	-0.011	42.515	0.082	0.082	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.057	0.029	41.673	0.168	0.168	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.875	0.931	40.133	7.696	7.696	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.874	0.950	45.505	6.254	6.254	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.028	0.014	47.022	0.256	0.256	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.793	-0.875	45.107	-6.737	-6.737	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.077	-0.059	48.577	0.031	0.031	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.020	0.027	51.203	0.158	0.158	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.043	0.035	51.773	0.127	0.127	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.010	0.002	51.849	0.078	0.078	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.783	-0.912	54.519	-5.652	-5.652	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.042	-0.024	56.925	0.132	0.132	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.009	0.007	57.493	0.115	0.115	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.028	0.019	57.254	0.091	0.091	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.063	-0.036	59.747	0.095	0.095	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.016	-0.010	62.767	0.095	0.095	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.010	0.014	63.861	0.088	0.088	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.004	-0.023	63.264	0.070	0.070	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.907	0.949	66.176	4.772	4.772	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.957	0.988	68.105	4.692	4.692	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.011	0.019	69.690	0.056	0.056	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.877	-0.934	71.291	-4.160	-4.160	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.069	0.041	72.619	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.030	-0.006	66.381	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.982	0.973	65.452	4.693	4.693	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.020	-0.005	66.480	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.058	0.030	66.160	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.019	-0.006	62.309	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.034	-0.024	63.489	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.063	-0.019	64.502	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.903	0.931	59.873	5.139	5.139	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.002	0.013	64.579	0.061	0.061	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.074	-0.054	65.509	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.002	0.023	67.547	0.023	0.023	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.014	-0.017	70.413	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.010	-0.024	73.879	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.003	-0.001	75.283	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.818	-0.877	72.958	-4.314	-4.314	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.977	0.982	73.804	4.058	4.058	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.019	-0.032	68.437	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	HIS	0	-0.039	-0.005	69.738	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.910	-0.965	71.455	-4.121	-4.121	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.060	-0.012	71.217	0.031	0.031	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.934	0.966	72.117	4.100	4.100	0.000	0.000	0.000	0.000
190	A	191	PHE	-1	-0.809	-0.897	68.236	-4.566	-4.566	0.000	0.000	0.000	0.000

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