FMO DATABASE

FMODB ID: 1VN5Z

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1691912.937467
FMO2-HF: Nuclear repulsion	1621451.313815
FMO2-HF: Total energy	-70461.623652
FMO2-MP2: Total energy	-70670.535307

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.
197.658	198.979	-0.013	-0.604	-0.703	-0.001

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 : 0.850 / 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	-0.849	-0.914	3.869	-34.208	-32.887	-0.013	-0.604	-0.703	-0.001
4	A	5	LEU	0	0.030	0.027	6.322	5.425	5.425	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.074	0.026	8.835	-0.550	-0.550	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.883	0.921	11.599	19.150	19.150	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.032	0.020	4.949	-1.000	-1.000	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.036	0.028	8.477	-0.419	-0.419	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.918	0.968	9.436	28.456	28.456	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.024	-0.010	13.138	1.293	1.293	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.027	0.012	15.672	0.767	0.767	0.000	0.000	0.000	0.000
12	A	13	LYS	1	1.001	1.015	19.016	13.079	13.079	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.962	0.970	21.682	13.534	13.534	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.037	-0.027	24.541	0.403	0.403	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.014	-0.002	25.091	0.223	0.223	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.007	0.004	28.012	0.203	0.203	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.884	0.953	30.278	8.621	8.621	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.085	0.032	29.105	0.594	0.594	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.036	-0.019	32.069	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	21	LYS	1	1.004	1.027	32.093	9.532	9.532	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.055	-0.061	36.439	0.131	0.131	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.091	0.036	40.279	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.004	0.026	42.874	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.097	0.041	44.123	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.084	0.031	44.379	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.027	-0.005	40.943	0.112	0.112	0.000	0.000	0.000	0.000
27	A	28	LYS	0	0.060	0.035	35.332	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.005	-0.004	40.918	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.027	0.026	43.436	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.003	-0.015	37.269	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.913	0.960	38.867	7.795	7.795	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.045	0.036	40.217	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.020	-0.027	40.500	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.828	0.911	33.898	8.977	8.977	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.006	0.002	37.173	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.011	-0.006	39.550	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.039	-0.010	34.964	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.924	0.962	34.630	8.624	8.624	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.971	0.988	36.047	7.735	7.735	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.010	0.003	39.333	0.281	0.281	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.878	-0.916	38.219	-8.475	-8.475	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.043	-0.021	39.382	0.043	0.043	0.000	0.000	0.000	0.000
43	A	44	LYS	1	1.018	0.988	38.424	7.965	7.965	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.040	0.030	39.884	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.075	0.019	40.896	0.046	0.046	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.020	0.019	35.994	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.010	-0.009	37.213	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.016	0.017	39.204	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.041	0.023	35.396	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.942	0.983	34.452	8.785	8.785	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.793	0.875	36.415	7.444	7.444	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.070	0.048	39.516	0.135	0.135	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.035	-0.017	35.477	0.066	0.066	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.010	-0.004	36.212	-0.366	-0.366	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.004	-0.016	35.612	0.013	0.013	0.000	0.000	0.000	0.000
56	A	57	ARG	1	1.004	1.002	37.870	7.083	7.083	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.031	0.004	40.421	0.152	0.152	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.070	-0.038	36.658	0.134	0.134	0.000	0.000	0.000	0.000
59	A	60	LYS	0	-0.026	0.005	40.676	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.022	0.017	41.314	0.051	0.051	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.037	0.034	45.978	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.033	0.022	49.797	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.014	0.012	51.751	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.044	0.014	55.448	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.014	-0.019	58.192	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.876	0.937	52.360	6.002	6.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.008	-0.010	54.441	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.025	0.008	56.081	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.963	0.989	55.175	5.771	5.771	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.096	-0.042	51.936	0.018	0.018	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.015	-0.017	55.397	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.074	0.046	56.327	0.112	0.112	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.873	-0.943	58.300	-5.335	-5.335	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.050	0.017	56.708	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.087	-0.043	53.567	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.947	0.978	56.800	4.922	4.922	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.953	-0.971	59.290	-5.232	-5.232	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.027	-0.001	54.082	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.027	-0.010	53.230	0.050	0.050	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.024	0.020	52.752	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.028	-0.015	47.669	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.034	0.018	48.545	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.033	-0.036	42.468	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.009	-0.033	44.707	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.018	-0.011	47.219	0.104	0.104	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.003	0.006	50.647	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.033	-0.033	53.426	0.080	0.080	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.074	0.024	56.077	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.789	-0.845	58.937	-5.414	-5.414	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.905	-0.968	60.525	-5.119	-5.119	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.929	0.959	58.621	5.390	5.390	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.036	-0.001	61.219	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.060	0.049	64.842	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.037	0.015	67.447	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.052	-0.036	62.978	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.016	0.008	62.752	0.060	0.060	0.000	0.000	0.000	0.000
97	A	98	LYS	1	1.031	1.030	64.016	4.884	4.884	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.010	-0.012	58.835	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.001	0.011	57.000	0.061	0.061	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.012	0.012	54.284	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.019	0.022	50.300	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.026	-0.008	50.181	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.030	-0.007	44.521	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.936	0.972	49.170	6.117	6.117	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.051	0.024	52.277	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.026	-0.021	55.569	0.043	0.043	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.850	-0.930	57.511	-5.209	-5.209	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.019	0.007	60.952	0.054	0.054	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.005	-0.005	58.402	0.055	0.055	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.972	0.982	57.403	5.507	5.507	0.000	0.000	0.000	0.000
111	A	112	LYS	1	1.023	1.011	61.025	4.712	4.712	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.813	0.889	63.342	4.992	4.992	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.005	-0.011	58.915	0.033	0.033	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.041	-0.014	62.422	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.013	0.007	65.002	0.053	0.053	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.017	0.008	65.483	0.067	0.067	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.019	0.016	67.473	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.026	-0.018	63.062	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.914	0.948	60.775	5.067	5.067	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.047	-0.006	57.708	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.018	-0.002	53.972	0.035	0.035	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.010	-0.025	51.466	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.057	-0.014	45.972	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.827	-0.889	48.593	-6.291	-6.291	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.068	0.026	50.014	0.033	0.033	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.023	-0.018	48.749	0.048	0.048	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.042	-0.009	47.435	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.010	0.000	48.999	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.935	0.976	52.417	5.658	5.658	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.018	0.006	51.045	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.053	0.038	46.637	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.011	0.006	45.553	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.008	-0.019	45.875	-0.134	-0.134	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.022	-0.001	47.784	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.033	0.023	50.832	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.046	-0.003	49.378	0.097	0.097	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.052	0.023	50.053	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.077	-0.034	43.172	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.006	0.019	46.843	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.877	0.930	39.446	7.638	7.638	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.035	0.032	46.225	0.087	0.087	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.011	-0.005	46.028	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.901	0.952	39.133	7.903	7.903	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.023	0.016	45.537	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.985	0.972	40.915	7.355	7.355	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.753	-0.848	46.646	-6.603	-6.603	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.010	0.000	42.253	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.007	-0.003	39.974	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.920	0.961	42.950	6.189	6.189	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.818	0.902	43.242	6.862	6.862	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.045	-0.017	38.677	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.021	0.012	38.534	0.156	0.156	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.915	0.957	38.179	7.197	7.197	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.025	0.029	39.325	0.082	0.082	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.002	-0.015	41.123	0.061	0.061	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.065	0.036	44.964	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.020	0.021	38.337	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	159	ARG	1	1.030	1.009	43.906	6.685	6.685	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.047	0.020	44.319	-0.145	-0.145	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.067	-0.024	44.205	-0.103	-0.103	0.000	0.000	0.000	0.000
161	A	162	HIS	0	0.017	0.005	45.519	0.228	0.228	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.052	-0.030	43.083	0.127	0.127	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.012	-0.011	45.972	0.080	0.080	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.085	0.051	46.404	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.062	-0.050	42.343	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.038	0.038	47.623	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.964	0.979	51.337	5.647	5.647	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.008	-0.017	53.380	0.095	0.095	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.884	-0.922	56.564	-5.395	-5.395	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.067	0.017	57.926	0.100	0.100	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.964	0.967	59.268	4.704	4.704	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.960	0.986	59.948	4.952	4.952	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.016	0.001	55.462	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.900	-0.969	50.033	-6.269	-6.269	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.869	0.930	53.937	5.390	5.390	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.003	0.018	56.741	0.080	0.080	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.007	-0.010	55.799	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.003	-0.002	52.606	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.040	-0.039	50.457	0.066	0.066	0.000	0.000	0.000	0.000
180	A	181	LYS	0	0.050	0.063	51.586	-0.009	-0.009	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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