FMO DATABASE

FMODB ID: JY8R9

Calculation Name: 1D3V-A-Xray547

Preferred Name: Arginase-1

Target Type: SINGLE PROTEIN

Ligand Name: 2(s)-amino-6-boronohexanoic acid | manganese (ii) ion

Ligand 3-letter code: ABH | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D3V

Chain ID: A

ChEMBL ID: CHEMBL3232699

UniProt ID: P07824

Base Structure: X-ray

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4534987.940414
FMO2-HF: Nuclear repulsion	4419235.856614
FMO2-HF: Total energy	-115752.083799
FMO2-MP2: Total energy	-116093.424365

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-289.994	-277.796	8.305	-7.912	-12.587	-0.091

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.759 / q_NPA : 1.884

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	8	ILE	0	0.052	0.027	3.296	-10.398	-8.496	0.031	-0.909	-1.024	-0.003
40	A	45	TYR	0	-0.026	-0.011	3.362	-7.144	-6.619	0.009	-0.115	-0.418	0.000
83	A	88	GLN	0	-0.006	-0.012	3.846	-18.792	-18.442	-0.001	-0.112	-0.237	-0.001
84	A	89	LYS	1	0.827	0.906	4.985	38.001	38.117	-0.001	-0.001	-0.113	0.000
86	A	91	GLY	0	0.014	0.014	2.844	-2.389	-1.894	0.165	-0.223	-0.436	-0.001
87	A	92	THR	0	-0.100	-0.078	2.478	-29.858	-26.585	4.210	-3.054	-4.429	-0.042
88	A	93	ILE	0	-0.010	-0.003	2.356	-18.699	-16.000	3.457	-2.069	-4.087	-0.027
89	A	94	SER	0	0.003	0.013	4.405	9.074	9.170	0.000	-0.030	-0.066	0.000
110	A	115	HIS	0	0.000	-0.001	3.192	-3.610	-3.275	0.005	-0.108	-0.232	-0.001
266	A	271	SER	0	-0.029	-0.022	2.620	-32.255	-29.948	0.431	-1.283	-1.455	-0.016
267	A	272	GLY	0	-0.001	0.013	4.043	-3.679	-3.579	-0.001	-0.008	-0.090	0.000
4	A	9	GLU	-1	-0.815	-0.884	6.079	-46.611	-46.611	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.017	-0.008	8.573	0.260	0.260	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.024	0.002	10.687	1.869	1.869	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.021	0.024	14.152	0.351	0.351	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.009	-0.024	17.821	0.590	0.590	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.003	0.009	19.604	0.755	0.755	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.018	-0.018	22.808	1.164	1.164	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.040	-0.051	24.600	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.886	0.940	27.281	19.615	19.615	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.046	0.034	26.502	0.575	0.575	0.000	0.000	0.000	0.000
14	A	19	GLN	0	-0.067	-0.045	27.499	0.816	0.816	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.008	-0.002	30.182	0.041	0.041	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.930	0.970	30.494	19.723	19.723	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.095	0.047	30.626	-0.681	-0.681	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.015	-0.007	30.546	-0.173	-0.173	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.027	0.008	25.162	-0.246	-0.246	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.871	-0.900	24.952	-21.922	-21.922	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.874	0.928	25.478	19.800	19.800	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.044	0.038	23.476	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	PRO	0	0.019	0.009	19.693	-0.464	-0.464	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.007	0.002	21.062	-0.541	-0.541	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.039	-0.023	23.784	0.173	0.173	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.022	0.005	18.932	0.101	0.101	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.748	0.829	17.000	32.349	32.349	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.939	0.976	20.822	21.371	21.371	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.011	0.005	22.415	0.762	0.762	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.015	0.013	21.371	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.009	-0.004	15.280	-0.784	-0.784	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.015	-0.003	14.488	-2.080	-2.080	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.927	-0.974	15.237	-33.824	-33.824	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.943	0.970	16.095	27.428	27.428	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.008	0.003	10.893	-1.332	-1.332	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.877	0.960	11.334	34.490	34.490	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.915	-0.945	12.819	-31.617	-31.617	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.028	-0.018	9.640	-1.676	-1.676	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.885	-0.921	6.328	-59.542	-59.542	0.000	0.000	0.000	0.000
41	A	46	ASN	0	-0.006	0.002	5.534	10.782	10.782	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.008	-0.002	6.975	-7.015	-7.015	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.785	0.875	9.435	50.096	50.096	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.756	-0.862	11.039	-38.383	-38.383	0.000	0.000	0.000	0.000
45	A	50	HIS	0	-0.009	-0.003	13.094	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.013	0.009	14.911	2.297	2.297	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.822	-0.919	17.310	-31.721	-31.721	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.036	-0.013	16.506	0.676	0.676	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.020	0.015	20.351	0.949	0.949	0.000	0.000	0.000	0.000
50	A	55	PHE	0	-0.013	-0.005	19.713	0.015	0.015	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.028	-0.008	24.658	0.791	0.791	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.805	-0.888	27.850	-19.238	-19.238	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.027	-0.013	30.225	0.358	0.358	0.000	0.000	0.000	0.000
54	A	59	PRO	0	-0.007	0.003	32.787	0.222	0.222	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.003	-0.007	36.476	0.526	0.526	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.739	-0.837	31.769	-19.054	-19.054	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.009	0.000	35.322	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.014	0.010	35.678	-0.292	-0.292	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.004	0.014	33.386	0.377	0.377	0.000	0.000	0.000	0.000
60	A	65	GLN	0	0.000	-0.011	35.408	-0.560	-0.560	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.023	0.021	35.084	0.229	0.229	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.023	-0.012	30.610	-0.193	-0.193	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.904	0.946	32.760	17.523	17.523	0.000	0.000	0.000	0.000
64	A	69	ASN	0	-0.046	-0.026	30.469	-0.126	-0.126	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.015	0.016	29.394	-0.697	-0.697	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.855	0.893	28.281	16.670	16.670	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.011	-0.036	27.943	-0.613	-0.613	0.000	0.000	0.000	0.000
68	A	73	VAL	0	0.003	0.004	24.372	-0.865	-0.865	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.024	0.028	23.740	-1.209	-1.209	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.833	0.895	23.231	23.328	23.328	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.043	0.017	22.845	-0.833	-0.833	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.014	-0.014	19.420	-2.740	-2.740	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.841	-0.895	18.358	-26.445	-26.445	0.000	0.000	0.000	0.000
74	A	79	GLN	0	-0.050	-0.038	18.662	-0.456	-0.456	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.010	0.009	14.378	-1.366	-1.366	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.020	0.010	14.260	-2.600	-2.600	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.063	-0.029	13.842	-2.012	-2.012	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.029	0.015	12.554	-1.918	-1.918	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.018	0.017	8.831	-3.494	-3.494	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.010	0.007	9.048	-4.797	-4.797	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.850	-0.899	10.324	-45.649	-45.649	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.004	-0.015	7.667	-4.461	-4.461	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.080	-0.036	7.145	0.644	0.644	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.010	-0.013	7.662	0.648	0.648	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.004	0.004	10.600	2.467	2.467	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.002	-0.003	13.856	1.096	1.096	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.044	0.028	16.999	0.720	0.720	0.000	0.000	0.000	0.000
94	A	99	GLY	0	-0.012	-0.018	19.904	0.287	0.287	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.795	-0.890	22.174	-24.461	-24.461	0.000	0.000	0.000	0.000
96	A	101	HIS	1	0.899	0.942	18.406	27.271	27.271	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.041	-0.048	20.508	-0.971	-0.971	0.000	0.000	0.000	0.000
98	A	103	MET	0	-0.042	-0.017	18.398	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.056	0.022	16.146	-1.794	-1.794	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.027	0.007	16.160	-1.263	-1.263	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.029	0.007	16.726	-0.745	-0.745	0.000	0.000	0.000	0.000
102	A	107	SER	0	-0.048	-0.046	12.384	-2.728	-2.728	0.000	0.000	0.000	0.000
103	A	108	ILE	0	0.028	0.010	11.745	-2.843	-2.843	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.016	-0.028	12.518	-0.909	-0.909	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.023	-0.017	12.368	0.292	0.292	0.000	0.000	0.000	0.000
106	A	111	HIS	0	-0.043	-0.022	5.673	-8.833	-8.833	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.006	-0.001	8.755	-2.793	-2.793	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.868	0.944	11.280	36.173	36.173	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.055	-0.013	6.669	1.793	1.793	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.002	-0.001	8.352	1.970	1.970	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.934	-0.978	9.708	-48.309	-48.309	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.033	-0.002	8.764	1.553	1.553	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.094	-0.035	10.491	4.247	4.247	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.024	-0.001	11.378	-3.096	-3.096	0.000	0.000	0.000	0.000
116	A	121	ILE	0	0.007	0.002	13.540	2.348	2.348	0.000	0.000	0.000	0.000
117	A	122	TRP	0	-0.050	-0.043	15.337	-2.312	-2.312	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.014	-0.005	17.491	1.350	1.350	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.729	-0.877	19.993	-25.594	-25.594	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.005	0.019	23.214	0.462	0.462	0.000	0.000	0.000	0.000
121	A	126	HIS	1	0.804	0.897	25.901	22.315	22.315	0.000	0.000	0.000	0.000
122	A	127	THR	0	0.005	-0.038	24.663	-0.647	-0.647	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.811	-0.903	22.945	-25.313	-25.313	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.055	-0.029	24.153	-0.530	-0.530	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.009	0.000	25.954	0.968	0.968	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.042	0.014	28.349	-0.302	-0.302	0.000	0.000	0.000	0.000
127	A	132	PRO	0	-0.037	-0.037	29.357	0.378	0.378	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.017	-0.003	32.440	0.466	0.466	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.049	-0.027	32.162	0.272	0.272	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.025	0.006	31.787	0.302	0.302	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.059	0.028	33.689	0.333	0.333	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.012	0.007	32.919	0.234	0.234	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.011	-0.001	33.514	0.192	0.192	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.029	-0.005	30.426	0.147	0.147	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.090	0.032	26.374	-0.360	-0.360	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.118	-0.084	24.713	0.021	0.021	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.058	0.048	24.623	-0.706	-0.706	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.059	-0.049	25.662	0.849	0.849	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.009	0.014	20.068	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.017	0.003	19.988	-0.690	-0.690	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.029	-0.012	21.614	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	147	PHE	0	-0.038	-0.026	22.125	0.657	0.657	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.024	-0.007	16.699	-0.574	-0.574	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.012	0.013	19.589	-0.686	-0.686	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.861	0.933	18.152	30.299	30.299	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.814	-0.912	23.203	-23.431	-23.431	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.014	-0.009	25.466	1.007	1.007	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.969	0.998	24.393	22.993	22.993	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.003	0.000	27.207	0.441	0.441	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.878	0.954	29.936	19.204	19.204	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.007	-0.009	26.450	0.473	0.473	0.000	0.000	0.000	0.000
152	A	157	PRO	0	-0.008	0.004	31.934	-0.243	-0.243	0.000	0.000	0.000	0.000
153	A	158	ASP	-1	-0.898	-0.953	30.571	-19.106	-19.106	0.000	0.000	0.000	0.000
154	A	159	VAL	0	0.003	0.009	28.761	0.478	0.478	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.029	-0.026	29.388	-0.572	-0.572	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.043	0.018	28.075	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.013	-0.001	23.649	-0.936	-0.936	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.001	0.003	24.888	-0.414	-0.414	0.000	0.000	0.000	0.000
159	A	164	TRP	0	-0.014	0.005	18.040	-0.609	-0.609	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.031	-0.009	20.087	-1.244	-1.244	0.000	0.000	0.000	0.000
161	A	166	THR	0	-0.037	-0.020	19.280	1.371	1.371	0.000	0.000	0.000	0.000
162	A	167	PRO	0	-0.029	-0.015	18.901	-1.300	-1.300	0.000	0.000	0.000	0.000
163	A	168	CYS	0	0.009	0.011	15.248	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ILE	0	0.030	0.024	14.991	-0.857	-0.857	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.062	-0.052	17.542	1.817	1.817	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.049	0.000	19.969	-1.001	-1.001	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.828	0.910	19.066	28.640	28.640	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.830	-0.877	15.729	-31.610	-31.610	0.000	0.000	0.000	0.000
169	A	174	ILE	0	0.033	0.016	15.792	-2.232	-2.232	0.000	0.000	0.000	0.000
170	A	175	VAL	0	-0.036	-0.016	17.757	1.457	1.457	0.000	0.000	0.000	0.000
171	A	176	TYR	0	-0.009	-0.010	18.968	-1.078	-1.078	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.015	-0.027	18.938	0.637	0.637	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.069	0.031	22.515	-0.429	-0.429	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.048	-0.007	24.899	0.665	0.665	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.724	0.846	26.650	21.869	21.869	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.862	-0.908	30.165	-17.994	-17.994	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.003	0.000	29.025	-0.578	-0.578	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.810	-0.883	31.561	-17.312	-17.312	0.000	0.000	0.000	0.000
179	A	184	PRO	0	-0.025	-0.038	33.396	-0.243	-0.243	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.014	0.008	34.397	0.064	0.064	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.754	-0.861	28.055	-21.004	-21.004	0.000	0.000	0.000	0.000
182	A	187	HIS	0	0.031	0.012	30.266	-0.764	-0.764	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.011	-0.006	32.308	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.023	0.025	27.828	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.011	-0.002	26.483	-0.240	-0.240	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.860	0.933	28.660	18.362	18.362	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.050	-0.029	31.768	0.351	0.351	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.054	-0.037	26.171	0.024	0.024	0.000	0.000	0.000	0.000
189	A	194	GLY	0	-0.030	0.003	27.371	-0.535	-0.535	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.022	-0.003	22.764	-0.567	-0.567	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.900	0.970	22.316	23.931	23.931	0.000	0.000	0.000	0.000
192	A	197	TYR	0	0.014	-0.001	22.974	-0.628	-0.628	0.000	0.000	0.000	0.000
193	A	198	PHE	0	-0.030	-0.016	22.233	0.438	0.438	0.000	0.000	0.000	0.000
194	A	199	SER	0	-0.021	-0.032	25.770	-0.324	-0.324	0.000	0.000	0.000	0.000
195	A	200	MET	0	0.026	0.021	28.519	-0.670	-0.670	0.000	0.000	0.000	0.000
196	A	201	THR	0	0.042	0.026	30.041	0.223	0.223	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.898	-0.928	28.226	-19.592	-19.592	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.016	-0.012	25.872	-0.215	-0.215	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.895	-0.950	28.553	-18.864	-18.864	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.868	0.948	31.836	19.027	19.027	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.056	-0.029	27.721	0.347	0.347	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.044	0.031	28.752	-0.104	-0.104	0.000	0.000	0.000	0.000
203	A	208	ILE	0	0.008	-0.015	22.410	-0.517	-0.517	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.011	0.005	23.239	-1.002	-1.002	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.828	0.902	23.287	21.914	21.914	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.013	0.008	22.192	-0.277	-0.277	0.000	0.000	0.000	0.000
207	A	212	MET	0	-0.011	0.012	16.538	-0.392	-0.392	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.829	-0.893	19.340	-25.526	-25.526	0.000	0.000	0.000	0.000
209	A	214	GLU	-1	-0.854	-0.928	20.784	-23.136	-23.136	0.000	0.000	0.000	0.000
210	A	215	THR	0	-0.085	-0.047	18.123	-0.714	-0.714	0.000	0.000	0.000	0.000
211	A	216	PHE	0	0.040	0.011	14.438	-1.215	-1.215	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.002	-0.008	17.319	-0.474	-0.474	0.000	0.000	0.000	0.000
213	A	218	TYR	0	-0.064	-0.029	19.778	0.348	0.348	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.002	0.007	14.965	0.048	0.048	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.017	0.011	11.903	-1.264	-1.264	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.053	0.034	15.401	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	222	ARG	1	0.909	0.949	18.301	25.932	25.932	0.000	0.000	0.000	0.000
218	A	223	LYS	1	0.899	0.933	14.575	31.108	31.108	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.906	0.974	10.804	36.271	36.271	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.823	0.911	9.279	38.252	38.252	0.000	0.000	0.000	0.000
221	A	226	PRO	0	0.053	0.027	5.382	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.041	0.021	7.100	7.216	7.216	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.011	-0.008	7.543	-10.861	-10.861	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.004	0.000	9.778	3.911	3.911	0.000	0.000	0.000	0.000
225	A	230	SER	0	-0.013	-0.033	12.289	0.061	0.061	0.000	0.000	0.000	0.000
226	A	231	PHE	0	-0.002	-0.018	15.279	1.637	1.637	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.800	-0.891	17.514	-25.459	-25.459	0.000	0.000	0.000	0.000
228	A	233	VAL	0	0.007	0.002	21.019	0.144	0.144	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.862	-0.930	23.032	-22.161	-22.161	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.064	0.023	23.080	0.708	0.708	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.097	-0.053	22.627	0.201	0.201	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.757	-0.876	25.804	-18.581	-18.581	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.018	0.008	29.486	-0.277	-0.277	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.002	31.466	0.276	0.276	0.000	0.000	0.000	0.000
235	A	240	PHE	0	-0.037	-0.034	27.578	0.057	0.057	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.022	-0.030	24.742	-0.127	-0.127	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.000	0.015	28.001	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.034	-0.007	28.969	0.342	0.342	0.000	0.000	0.000	0.000
239	A	244	THR	0	0.039	0.008	25.893	-0.648	-0.648	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.032	-0.025	28.275	0.739	0.739	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.050	-0.032	29.333	0.893	0.893	0.000	0.000	0.000	0.000
242	A	247	PRO	0	0.030	0.037	30.228	-0.281	-0.281	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.030	0.007	30.583	0.666	0.666	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.026	-0.013	31.476	-0.487	-0.487	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.016	0.016	33.244	0.124	0.124	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.023	-0.011	29.015	-0.241	-0.241	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.004	0.004	22.984	0.243	0.243	0.000	0.000	0.000	0.000
248	A	253	SER	0	-0.026	-0.052	26.909	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	254	TYR	0	0.022	0.006	23.636	-1.074	-1.074	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.928	0.957	23.949	20.063	20.063	0.000	0.000	0.000	0.000
251	A	256	GLU	-1	-0.756	-0.852	23.825	-23.213	-23.213	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.057	0.027	20.993	-1.114	-1.114	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.010	0.001	19.202	-1.635	-1.635	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.029	-0.007	18.588	-1.005	-1.005	0.000	0.000	0.000	0.000
255	A	260	ILE	0	0.019	-0.003	16.604	-1.212	-1.212	0.000	0.000	0.000	0.000
256	A	261	THR	0	-0.020	-0.024	14.710	-1.763	-1.763	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.745	-0.853	13.897	-33.051	-33.051	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.832	-0.904	14.485	-34.620	-34.620	0.000	0.000	0.000	0.000
259	A	264	ILE	0	-0.013	-0.009	10.652	-1.749	-1.749	0.000	0.000	0.000	0.000
260	A	265	TYR	0	-0.069	-0.017	7.840	-0.599	-0.599	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.843	0.892	9.996	30.240	30.240	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.068	-0.030	10.238	-1.084	-1.084	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.011	0.001	7.558	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.057	-0.040	6.166	-8.895	-8.895	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.024	0.009	6.282	-1.411	-1.411	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.007	-0.003	7.194	2.984	2.984	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.759	-0.819	10.404	-40.457	-40.457	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.001	0.008	14.084	1.146	1.146	0.000	0.000	0.000	0.000
271	A	276	MET	0	-0.022	0.003	16.950	0.286	0.286	0.000	0.000	0.000	0.000
272	A	277	GLU	-1	-0.777	-0.890	20.114	-22.982	-22.982	0.000	0.000	0.000	0.000
273	A	278	VAL	0	0.013	0.014	21.826	1.190	1.190	0.000	0.000	0.000	0.000
274	A	279	ASN	0	0.069	0.037	24.462	0.204	0.204	0.000	0.000	0.000	0.000
275	A	280	PRO	0	-0.024	-0.018	26.803	0.703	0.703	0.000	0.000	0.000	0.000
276	A	281	THR	0	-0.103	-0.071	29.571	0.645	0.645	0.000	0.000	0.000	0.000
277	A	282	LEU	0	-0.003	0.005	30.999	0.559	0.559	0.000	0.000	0.000	0.000
278	A	283	GLY	0	0.009	0.022	33.492	0.043	0.043	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.866	0.916	34.216	16.935	16.935	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.002	-0.005	36.423	0.323	0.323	0.000	0.000	0.000	0.000
281	A	286	PRO	0	0.064	0.010	34.790	-0.504	-0.504	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.809	-0.875	33.150	-18.853	-18.853	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.785	-0.865	32.065	-18.163	-18.163	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.003	0.019	29.544	-0.774	-0.774	0.000	0.000	0.000	0.000
285	A	290	THR	0	-0.048	-0.033	28.596	-0.958	-0.958	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.805	0.881	27.549	18.097	18.097	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.028	0.026	25.686	-0.827	-0.827	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.009	-0.010	23.620	-1.106	-1.106	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.009	-0.009	22.688	-1.899	-1.899	0.000	0.000	0.000	0.000
290	A	295	THR	0	-0.031	-0.014	22.314	-1.013	-1.013	0.000	0.000	0.000	0.000
291	A	296	ALA	0	0.038	0.022	20.066	-1.163	-1.163	0.000	0.000	0.000	0.000
292	A	297	VAL	0	-0.004	0.007	18.239	-2.134	-2.134	0.000	0.000	0.000	0.000
293	A	298	ALA	0	-0.003	0.004	17.486	-1.873	-1.873	0.000	0.000	0.000	0.000
294	A	299	LEU	0	-0.021	-0.006	17.351	-1.301	-1.301	0.000	0.000	0.000	0.000
295	A	300	THR	0	0.007	-0.014	13.127	-2.519	-2.519	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.003	-0.010	12.830	-3.178	-3.178	0.000	0.000	0.000	0.000
297	A	302	SER	0	-0.043	-0.004	13.220	-2.179	-2.179	0.000	0.000	0.000	0.000
298	A	303	CYS	0	-0.060	-0.031	10.459	-0.761	-0.761	0.000	0.000	0.000	0.000
299	A	304	PHE	0	-0.036	-0.025	6.251	-5.648	-5.648	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.068	0.032	9.507	-0.597	-0.597	0.000	0.000	0.000	0.000
301	A	306	THR	0	-0.051	-0.015	11.415	2.990	2.990	0.000	0.000	0.000	0.000
302	A	307	LYS	1	0.879	0.937	14.594	35.747	35.747	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.741	0.843	17.602	29.005	29.005	0.000	0.000	0.000	0.000
304	A	309	GLU	-1	-0.924	-0.946	18.842	-29.566	-29.566	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.003	0.011	20.574	0.972	0.972	0.000	0.000	0.000	0.000
306	A	311	ASN	0	-0.037	-0.047	14.667	-0.402	-0.402	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.078	-0.047	16.728	1.905	1.905	0.000	0.000	0.000	0.000
308	A	313	LYS	0	0.016	0.030	11.256	8.309	8.309	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)