FMO DATABASE

FMODB ID: Q531Y

Calculation Name: 1YAR-O-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YAR

Chain ID: O

ChEMBL ID:

UniProt ID: P25156

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2388378.765298
FMO2-HF: Nuclear repulsion	2301156.568348
FMO2-HF: Total energy	-87222.19695
FMO2-MP2: Total energy	-87477.31712

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(O:4:LYS)

Summations of interaction energy for fragment #1(O:4: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.
-90.801	-87.268	0.114	-1.233	-2.415	-0.007

Interaction energy analysis for fragmet #1(O:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.881 / q_NPA : 1.923

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	O	6	ALA	0	0.087	0.045	3.184	2.782	4.472	0.018	-0.643	-1.066	-0.002
4	O	7	ALA	0	0.018	0.012	2.934	4.718	6.002	0.093	-0.466	-0.911	-0.004
5	O	8	LEU	0	-0.022	0.001	3.635	5.361	5.920	0.003	-0.124	-0.438	-0.001
6	O	9	ILE	0	0.030	0.013	5.834	7.043	7.043	0.000	0.000	0.000	0.000
7	O	10	GLN	0	-0.059	-0.027	7.825	3.700	3.700	0.000	0.000	0.000	0.000
8	O	11	ASN	0	0.037	0.005	6.533	4.225	4.225	0.000	0.000	0.000	0.000
9	O	12	LEU	0	-0.004	0.009	9.498	4.168	4.168	0.000	0.000	0.000	0.000
10	O	13	ARG	1	0.871	0.924	11.662	47.000	47.000	0.000	0.000	0.000	0.000
11	O	14	ASP	-1	-0.843	-0.920	12.097	-44.826	-44.826	0.000	0.000	0.000	0.000
12	O	15	SER	0	-0.102	-0.050	13.702	2.513	2.513	0.000	0.000	0.000	0.000
13	O	16	TYR	0	0.033	0.022	15.459	2.713	2.713	0.000	0.000	0.000	0.000
14	O	17	THR	0	0.027	0.009	17.672	-0.463	-0.463	0.000	0.000	0.000	0.000
15	O	18	GLU	-1	-0.801	-0.888	19.561	-23.358	-23.358	0.000	0.000	0.000	0.000
16	O	19	THR	0	0.057	0.026	22.913	0.689	0.689	0.000	0.000	0.000	0.000
17	O	20	SER	0	-0.014	0.007	21.090	0.435	0.435	0.000	0.000	0.000	0.000
18	O	21	SER	0	0.023	0.003	23.424	0.260	0.260	0.000	0.000	0.000	0.000
19	O	22	PHE	0	-0.063	-0.020	25.678	1.010	1.010	0.000	0.000	0.000	0.000
20	O	23	ALA	0	0.082	0.036	27.331	0.796	0.796	0.000	0.000	0.000	0.000
21	O	24	VAL	0	-0.043	-0.015	27.282	0.668	0.668	0.000	0.000	0.000	0.000
22	O	25	ILE	0	-0.031	-0.018	29.806	0.824	0.824	0.000	0.000	0.000	0.000
23	O	26	GLU	-1	-0.917	-0.973	31.170	-19.178	-19.178	0.000	0.000	0.000	0.000
24	O	27	GLU	-1	-0.865	-0.922	32.724	-16.693	-16.693	0.000	0.000	0.000	0.000
25	O	28	TRP	0	-0.071	-0.076	31.369	0.449	0.449	0.000	0.000	0.000	0.000
26	O	29	ALA	0	-0.030	-0.017	35.641	0.518	0.518	0.000	0.000	0.000	0.000
27	O	30	ALA	0	-0.013	0.003	37.814	0.487	0.487	0.000	0.000	0.000	0.000
28	O	31	GLY	0	0.038	0.027	38.539	0.355	0.355	0.000	0.000	0.000	0.000
29	O	32	THR	0	-0.004	-0.014	36.195	0.237	0.237	0.000	0.000	0.000	0.000
30	O	33	LEU	0	-0.019	-0.011	38.602	0.382	0.382	0.000	0.000	0.000	0.000
31	O	34	GLN	0	-0.029	-0.013	41.388	0.245	0.245	0.000	0.000	0.000	0.000
32	O	35	GLU	-1	-0.754	-0.835	40.836	-13.966	-13.966	0.000	0.000	0.000	0.000
33	O	36	ILE	0	-0.030	-0.015	39.365	0.309	0.309	0.000	0.000	0.000	0.000
34	O	37	GLU	-1	-0.860	-0.927	43.524	-12.567	-12.567	0.000	0.000	0.000	0.000
35	O	38	GLY	0	0.003	-0.008	46.165	0.365	0.365	0.000	0.000	0.000	0.000
36	O	39	ILE	0	-0.041	-0.016	42.839	0.286	0.286	0.000	0.000	0.000	0.000
37	O	40	ALA	0	0.006	0.006	47.235	0.278	0.278	0.000	0.000	0.000	0.000
38	O	41	LYS	1	0.816	0.898	49.310	12.788	12.788	0.000	0.000	0.000	0.000
39	O	42	ALA	0	0.051	0.029	50.108	0.242	0.242	0.000	0.000	0.000	0.000
40	O	43	ALA	0	-0.020	-0.003	50.141	0.186	0.186	0.000	0.000	0.000	0.000
41	O	44	ALA	0	0.043	0.024	52.199	0.224	0.224	0.000	0.000	0.000	0.000
42	O	45	GLU	-1	-0.986	-0.983	55.122	-11.074	-11.074	0.000	0.000	0.000	0.000
43	O	46	ALA	0	0.020	0.001	54.471	0.235	0.235	0.000	0.000	0.000	0.000
44	O	47	HIS	0	-0.003	0.003	56.023	0.413	0.413	0.000	0.000	0.000	0.000
45	O	48	GLY	0	0.009	0.001	57.695	0.213	0.213	0.000	0.000	0.000	0.000
46	O	49	VAL	0	-0.022	-0.010	59.766	0.230	0.230	0.000	0.000	0.000	0.000
47	O	50	ILE	0	-0.012	0.010	56.851	0.200	0.200	0.000	0.000	0.000	0.000
48	O	51	ARG	1	0.860	0.928	60.691	10.414	10.414	0.000	0.000	0.000	0.000
49	O	52	ASN	0	-0.015	-0.013	63.352	0.202	0.202	0.000	0.000	0.000	0.000
50	O	53	SER	0	-0.039	-0.010	63.930	0.156	0.156	0.000	0.000	0.000	0.000
51	O	54	THR	0	-0.035	-0.021	66.068	0.024	0.024	0.000	0.000	0.000	0.000
52	O	55	TYR	0	-0.052	-0.065	60.005	0.018	0.018	0.000	0.000	0.000	0.000
53	O	56	GLY	0	0.018	0.000	66.961	0.156	0.156	0.000	0.000	0.000	0.000
54	O	57	ARG	1	0.890	0.949	66.351	9.129	9.129	0.000	0.000	0.000	0.000
55	O	58	ALA	0	0.050	0.030	65.525	-0.126	-0.126	0.000	0.000	0.000	0.000
56	O	59	GLN	0	0.017	0.012	62.625	-0.042	-0.042	0.000	0.000	0.000	0.000
57	O	60	ALA	0	0.009	0.008	61.250	-0.200	-0.200	0.000	0.000	0.000	0.000
58	O	61	GLU	-1	-0.875	-0.939	60.881	-9.511	-9.511	0.000	0.000	0.000	0.000
59	O	62	LYS	1	0.847	0.927	57.035	10.785	10.785	0.000	0.000	0.000	0.000
60	O	63	SER	0	0.018	0.017	55.060	0.013	0.013	0.000	0.000	0.000	0.000
61	O	64	PRO	0	-0.039	-0.015	55.994	-0.024	-0.024	0.000	0.000	0.000	0.000
62	O	65	GLU	-1	-0.835	-0.935	53.448	-11.389	-11.389	0.000	0.000	0.000	0.000
63	O	66	GLN	0	-0.004	0.001	52.433	-0.230	-0.230	0.000	0.000	0.000	0.000
64	O	67	LEU	0	0.013	0.000	52.267	-0.178	-0.178	0.000	0.000	0.000	0.000
65	O	68	LEU	0	0.017	0.013	49.588	-0.275	-0.275	0.000	0.000	0.000	0.000
66	O	69	GLY	0	0.012	0.012	47.975	-0.320	-0.320	0.000	0.000	0.000	0.000
67	O	70	VAL	0	-0.003	-0.004	47.290	-0.310	-0.310	0.000	0.000	0.000	0.000
68	O	71	LEU	0	-0.022	-0.014	46.458	-0.311	-0.311	0.000	0.000	0.000	0.000
69	O	72	GLN	0	-0.054	-0.028	41.180	-0.142	-0.142	0.000	0.000	0.000	0.000
70	O	73	ARG	1	0.822	0.880	42.449	13.255	13.255	0.000	0.000	0.000	0.000
71	O	74	TYR	0	0.037	0.009	42.067	-0.345	-0.345	0.000	0.000	0.000	0.000
72	O	75	GLN	0	0.027	0.018	39.508	-0.121	-0.121	0.000	0.000	0.000	0.000
73	O	76	ASP	-1	-0.870	-0.933	38.019	-15.879	-15.879	0.000	0.000	0.000	0.000
74	O	77	LEU	0	-0.043	-0.011	36.983	-0.548	-0.548	0.000	0.000	0.000	0.000
75	O	78	CYS	0	-0.015	-0.028	36.536	-0.471	-0.471	0.000	0.000	0.000	0.000
76	O	79	HIS	0	0.006	0.005	31.049	-0.607	-0.607	0.000	0.000	0.000	0.000
77	O	80	ASN	0	0.005	0.006	32.403	-1.062	-1.062	0.000	0.000	0.000	0.000
78	O	81	VAL	0	0.021	0.005	31.665	-0.652	-0.652	0.000	0.000	0.000	0.000
79	O	82	TYR	0	0.011	-0.004	28.211	-0.252	-0.252	0.000	0.000	0.000	0.000
80	O	83	CYS	0	-0.050	-0.025	27.849	-0.848	-0.848	0.000	0.000	0.000	0.000
81	O	84	GLN	0	0.027	0.033	26.861	-0.695	-0.695	0.000	0.000	0.000	0.000
82	O	85	ALA	0	0.024	0.008	27.741	-0.592	-0.592	0.000	0.000	0.000	0.000
83	O	86	GLU	-1	-0.762	-0.868	24.562	-23.929	-23.929	0.000	0.000	0.000	0.000
84	O	87	THR	0	-0.065	-0.010	23.014	-1.561	-1.561	0.000	0.000	0.000	0.000
85	O	88	ILE	0	0.003	-0.006	22.887	-1.243	-1.243	0.000	0.000	0.000	0.000
86	O	89	ARG	1	0.816	0.910	23.846	22.234	22.234	0.000	0.000	0.000	0.000
87	O	90	THR	0	-0.013	-0.013	18.395	-1.186	-1.186	0.000	0.000	0.000	0.000
88	O	91	VAL	0	-0.029	-0.016	19.242	-1.891	-1.891	0.000	0.000	0.000	0.000
89	O	92	ILE	0	-0.007	0.006	19.948	-1.139	-1.139	0.000	0.000	0.000	0.000
90	O	93	ALA	0	0.039	0.020	20.003	-0.986	-0.986	0.000	0.000	0.000	0.000
91	O	94	ILE	0	-0.058	-0.014	14.768	-1.383	-1.383	0.000	0.000	0.000	0.000
92	O	95	ARG	1	0.772	0.876	15.303	30.950	30.950	0.000	0.000	0.000	0.000
93	O	96	ILE	0	0.023	0.048	17.495	0.941	0.941	0.000	0.000	0.000	0.000
94	O	97	PRO	0	-0.073	-0.024	16.152	-2.309	-2.309	0.000	0.000	0.000	0.000
95	O	98	GLU	-1	-0.863	-0.929	15.000	-33.955	-33.955	0.000	0.000	0.000	0.000
96	O	99	HIS	0	-0.022	-0.015	16.513	0.644	0.644	0.000	0.000	0.000	0.000
97	O	100	LYS	1	0.863	0.922	17.792	30.734	30.734	0.000	0.000	0.000	0.000
98	O	101	GLU	-1	-0.861	-0.909	22.289	-22.856	-22.856	0.000	0.000	0.000	0.000
99	O	102	GLU	-1	-0.945	-0.978	23.943	-23.293	-23.293	0.000	0.000	0.000	0.000
100	O	103	ASP	-1	-0.866	-0.949	22.447	-26.878	-26.878	0.000	0.000	0.000	0.000
101	O	104	ASN	0	0.028	0.007	23.598	-1.797	-1.797	0.000	0.000	0.000	0.000
102	O	105	LEU	0	0.002	0.003	25.577	0.351	0.351	0.000	0.000	0.000	0.000
103	O	106	GLY	0	0.029	0.010	25.011	0.449	0.449	0.000	0.000	0.000	0.000
104	O	107	VAL	0	0.023	0.018	22.017	-0.140	-0.140	0.000	0.000	0.000	0.000
105	O	108	ALA	0	-0.006	-0.002	24.575	0.186	0.186	0.000	0.000	0.000	0.000
106	O	109	VAL	0	-0.007	0.001	27.451	0.431	0.431	0.000	0.000	0.000	0.000
107	O	110	GLN	0	-0.024	-0.039	20.157	0.394	0.394	0.000	0.000	0.000	0.000
108	O	111	HIS	0	0.041	0.014	23.737	0.484	0.484	0.000	0.000	0.000	0.000
109	O	112	ALA	0	-0.046	-0.012	27.557	0.580	0.580	0.000	0.000	0.000	0.000
110	O	113	VAL	0	0.010	-0.009	28.335	0.551	0.551	0.000	0.000	0.000	0.000
111	O	114	LEU	0	0.009	0.010	23.778	0.205	0.205	0.000	0.000	0.000	0.000
112	O	115	LYS	1	0.961	0.990	28.264	18.037	18.037	0.000	0.000	0.000	0.000
113	O	116	ILE	0	-0.005	-0.006	31.604	0.503	0.503	0.000	0.000	0.000	0.000
114	O	117	ILE	0	0.004	0.016	27.827	0.447	0.447	0.000	0.000	0.000	0.000
115	O	118	ASP	-1	-0.810	-0.896	28.629	-21.450	-21.450	0.000	0.000	0.000	0.000
116	O	119	GLU	-1	-0.910	-0.942	31.386	-15.892	-15.892	0.000	0.000	0.000	0.000
117	O	120	LEU	0	0.021	0.012	32.740	0.538	0.538	0.000	0.000	0.000	0.000
118	O	121	GLU	0	0.001	-0.046	28.272	0.216	0.216	0.000	0.000	0.000	0.000
119	O	122	ILE	0	-0.035	0.009	31.018	0.443	0.443	0.000	0.000	0.000	0.000
120	O	123	LYS	1	0.798	0.882	34.761	16.635	16.635	0.000	0.000	0.000	0.000
121	O	124	THR	0	-0.033	-0.014	37.687	0.540	0.540	0.000	0.000	0.000	0.000
122	O	125	LEU	0	0.015	0.009	34.091	0.381	0.381	0.000	0.000	0.000	0.000
123	O	126	GLY	0	0.014	0.016	38.001	0.280	0.280	0.000	0.000	0.000	0.000
124	O	127	SER	0	0.006	-0.033	33.674	0.102	0.102	0.000	0.000	0.000	0.000
125	O	128	GLY	0	-0.013	0.011	34.419	-0.243	-0.243	0.000	0.000	0.000	0.000
126	O	129	GLU	-1	-0.860	-0.918	34.938	-16.339	-16.339	0.000	0.000	0.000	0.000
127	O	130	LYS	1	0.853	0.905	36.767	16.292	16.292	0.000	0.000	0.000	0.000
128	O	131	SER	0	0.013	0.023	37.583	-0.385	-0.385	0.000	0.000	0.000	0.000
129	O	132	GLY	0	0.026	0.011	38.942	0.016	0.016	0.000	0.000	0.000	0.000
130	O	133	SER	0	0.000	-0.015	39.677	0.205	0.205	0.000	0.000	0.000	0.000
131	O	134	GLY	0	-0.028	-0.009	41.095	0.296	0.296	0.000	0.000	0.000	0.000
132	O	135	GLY	0	-0.008	0.005	42.453	0.151	0.151	0.000	0.000	0.000	0.000
133	O	136	ALA	0	0.010	-0.016	41.689	-0.445	-0.445	0.000	0.000	0.000	0.000
134	O	137	PRO	0	-0.032	-0.007	41.543	0.276	0.276	0.000	0.000	0.000	0.000
135	O	138	THR	0	-0.016	0.005	41.452	0.311	0.311	0.000	0.000	0.000	0.000
136	O	139	PRO	0	-0.013	-0.011	44.160	0.102	0.102	0.000	0.000	0.000	0.000
137	O	140	ILE	0	-0.024	-0.007	45.165	0.308	0.308	0.000	0.000	0.000	0.000
138	O	141	GLY	0	0.014	0.023	41.423	-0.220	-0.220	0.000	0.000	0.000	0.000
139	O	142	MET	0	-0.019	-0.005	34.327	0.001	0.001	0.000	0.000	0.000	0.000
140	O	143	TYR	0	-0.069	-0.042	35.265	0.005	0.005	0.000	0.000	0.000	0.000
141	O	144	ALA	0	0.069	0.039	41.425	0.356	0.356	0.000	0.000	0.000	0.000
142	O	145	LEU	0	0.054	0.029	44.127	0.386	0.386	0.000	0.000	0.000	0.000
143	O	146	ARG	1	0.951	0.976	42.640	14.078	14.078	0.000	0.000	0.000	0.000
144	O	147	GLU	-1	-0.894	-0.944	44.608	-13.410	-13.410	0.000	0.000	0.000	0.000
145	O	148	TYR	0	-0.027	-0.033	47.181	0.247	0.247	0.000	0.000	0.000	0.000
146	O	149	LEU	0	0.022	0.009	47.499	0.266	0.266	0.000	0.000	0.000	0.000
147	O	150	SER	0	-0.050	-0.025	47.733	0.171	0.171	0.000	0.000	0.000	0.000
148	O	151	ALA	0	-0.021	-0.005	50.429	0.229	0.229	0.000	0.000	0.000	0.000
149	O	152	ARG	1	0.736	0.810	52.988	11.077	11.077	0.000	0.000	0.000	0.000
150	O	153	SER	0	0.029	0.001	52.590	0.218	0.218	0.000	0.000	0.000	0.000
151	O	154	THR	0	-0.027	-0.014	53.877	0.211	0.211	0.000	0.000	0.000	0.000
152	O	155	VAL	0	-0.041	-0.029	56.471	0.221	0.221	0.000	0.000	0.000	0.000
153	O	156	GLU	-1	-0.817	-0.898	56.674	-10.853	-10.853	0.000	0.000	0.000	0.000
154	O	157	ASP	-1	-0.776	-0.902	57.605	-10.518	-10.518	0.000	0.000	0.000	0.000
155	O	158	LYS	1	0.847	0.964	59.775	10.505	10.505	0.000	0.000	0.000	0.000
156	O	159	LEU	0	-0.110	-0.076	63.126	0.147	0.147	0.000	0.000	0.000	0.000
157	O	160	LEU	0	-0.056	-0.013	60.463	0.211	0.211	0.000	0.000	0.000	0.000
158	O	161	GLY	0	-0.010	0.011	63.782	-0.009	-0.009	0.000	0.000	0.000	0.000
159	O	162	SER	0	-0.001	-0.020	58.675	0.004	0.004	0.000	0.000	0.000	0.000
160	O	163	VAL	0	-0.063	-0.034	56.406	0.092	0.092	0.000	0.000	0.000	0.000
161	O	164	ASP	-1	-0.938	-0.970	57.930	-10.639	-10.639	0.000	0.000	0.000	0.000
162	O	165	ALA	0	-0.008	-0.001	60.236	0.139	0.139	0.000	0.000	0.000	0.000
163	O	166	GLU	-1	-0.775	-0.901	62.534	-9.355	-9.355	0.000	0.000	0.000	0.000
164	O	167	SER	0	-0.035	-0.005	65.409	0.035	0.035	0.000	0.000	0.000	0.000
165	O	168	GLY	0	0.034	0.010	67.209	0.151	0.151	0.000	0.000	0.000	0.000
166	O	169	LYS	1	0.889	0.923	70.353	8.384	8.384	0.000	0.000	0.000	0.000
167	O	170	THR	0	0.032	0.007	72.818	-0.008	-0.008	0.000	0.000	0.000	0.000
168	O	171	LYS	1	0.818	0.910	65.838	9.324	9.324	0.000	0.000	0.000	0.000
169	O	172	GLY	0	0.029	0.031	69.109	-0.105	-0.105	0.000	0.000	0.000	0.000
170	O	173	GLY	0	0.045	0.033	68.308	-0.030	-0.030	0.000	0.000	0.000	0.000
171	O	174	SER	0	-0.019	-0.010	67.252	0.179	0.179	0.000	0.000	0.000	0.000
172	O	175	GLN	0	-0.019	-0.014	69.304	0.099	0.099	0.000	0.000	0.000	0.000
173	O	176	SER	-1	-0.759	-0.861	67.997	-9.201	-9.201	0.000	0.000	0.000	0.000
174	O	177	PRO	0	-0.030	-0.022	69.208	-0.067	-0.067	0.000	0.000	0.000	0.000
175	O	178	SER	0	-0.055	-0.034	66.444	-0.071	-0.071	0.000	0.000	0.000	0.000
176	O	179	LEU	0	-0.005	-0.006	62.336	-0.147	-0.147	0.000	0.000	0.000	0.000
177	O	180	LEU	0	-0.014	0.001	63.737	-0.136	-0.136	0.000	0.000	0.000	0.000
178	O	181	LEU	0	-0.024	-0.016	64.863	-0.086	-0.086	0.000	0.000	0.000	0.000
179	O	182	GLU	-1	-0.922	-0.965	59.180	-10.610	-10.610	0.000	0.000	0.000	0.000
180	O	183	LEU	0	-0.014	-0.002	59.370	-0.198	-0.198	0.000	0.000	0.000	0.000
181	O	184	ARG	1	0.870	0.933	59.722	9.693	9.693	0.000	0.000	0.000	0.000
182	O	185	GLN	0	-0.073	-0.052	59.440	0.058	0.058	0.000	0.000	0.000	0.000
183	O	186	ILE	0	0.010	0.009	54.391	-0.206	-0.206	0.000	0.000	0.000	0.000
184	O	187	ASP	-1	-0.697	-0.784	55.195	-11.173	-11.173	0.000	0.000	0.000	0.000
185	O	188	ALA	0	0.006	0.002	55.678	-0.164	-0.164	0.000	0.000	0.000	0.000
186	O	189	ASP	-1	-0.823	-0.909	54.934	-11.119	-11.119	0.000	0.000	0.000	0.000
187	O	190	PHE	0	-0.033	-0.024	48.600	-0.266	-0.266	0.000	0.000	0.000	0.000
188	O	191	MET	0	-0.058	0.006	50.868	-0.282	-0.282	0.000	0.000	0.000	0.000
189	O	192	LEU	0	0.058	0.037	51.791	-0.195	-0.195	0.000	0.000	0.000	0.000
190	O	193	LYS	1	0.889	0.933	48.993	12.356	12.356	0.000	0.000	0.000	0.000
191	O	194	VAL	0	0.034	0.027	46.572	-0.301	-0.301	0.000	0.000	0.000	0.000
192	O	195	GLU	-1	-0.867	-0.924	47.794	-11.843	-11.843	0.000	0.000	0.000	0.000
193	O	196	LEU	0	-0.032	-0.007	49.309	-0.165	-0.165	0.000	0.000	0.000	0.000
194	O	197	ALA	0	0.005	-0.001	44.400	-0.211	-0.211	0.000	0.000	0.000	0.000
195	O	198	THR	0	-0.014	-0.028	44.071	-0.332	-0.332	0.000	0.000	0.000	0.000
196	O	199	THR	0	-0.011	-0.008	44.436	-0.250	-0.250	0.000	0.000	0.000	0.000
197	O	200	HIS	0	0.008	0.011	42.976	-0.107	-0.107	0.000	0.000	0.000	0.000
198	O	201	LEU	0	0.038	0.015	37.697	-0.333	-0.333	0.000	0.000	0.000	0.000
199	O	202	SER	0	-0.051	-0.036	40.246	-0.345	-0.345	0.000	0.000	0.000	0.000
200	O	203	THR	0	-0.037	-0.015	42.115	-0.012	-0.012	0.000	0.000	0.000	0.000
201	O	204	MET	0	0.000	-0.010	37.070	-0.307	-0.307	0.000	0.000	0.000	0.000
202	O	205	VAL	0	0.026	0.015	36.213	-0.440	-0.440	0.000	0.000	0.000	0.000
203	O	206	ARG	1	0.947	0.972	36.841	14.118	14.118	0.000	0.000	0.000	0.000
204	O	207	ALA	0	-0.013	0.002	38.382	-0.176	-0.176	0.000	0.000	0.000	0.000
205	O	208	VAL	0	0.005	-0.002	31.896	-0.346	-0.346	0.000	0.000	0.000	0.000
206	O	209	ILE	0	0.012	0.019	33.503	-0.538	-0.538	0.000	0.000	0.000	0.000
207	O	210	ASN	0	-0.015	-0.009	34.721	-0.185	-0.185	0.000	0.000	0.000	0.000
208	O	211	ALA	0	-0.012	-0.003	33.414	-0.232	-0.232	0.000	0.000	0.000	0.000
209	O	212	TYR	0	0.008	-0.028	26.184	-0.658	-0.658	0.000	0.000	0.000	0.000
210	O	213	LEU	0	0.000	-0.009	30.616	-0.572	-0.572	0.000	0.000	0.000	0.000
211	O	214	LEU	0	-0.045	-0.008	32.591	-0.090	-0.090	0.000	0.000	0.000	0.000
212	O	215	ASN	0	-0.041	-0.037	29.407	-0.294	-0.294	0.000	0.000	0.000	0.000
213	O	216	TRP	0	0.056	0.027	24.700	-1.209	-1.209	0.000	0.000	0.000	0.000
214	O	217	LYS	1	0.921	0.962	25.107	20.073	20.073	0.000	0.000	0.000	0.000
215	O	218	LYS	1	0.904	0.960	24.071	22.809	22.809	0.000	0.000	0.000	0.000
216	O	219	LEU	0	0.006	0.014	23.897	-0.639	-0.639	0.000	0.000	0.000	0.000
217	O	220	ILE	0	-0.029	-0.009	19.614	-1.413	-1.413	0.000	0.000	0.000	0.000
218	O	221	GLN	0	-0.001	-0.005	16.800	-2.156	-2.156	0.000	0.000	0.000	0.000
219	O	222	PRO	0	-0.018	0.010	19.509	1.410	1.410	0.000	0.000	0.000	0.000
220	O	223	ARG	1	0.809	0.884	18.586	30.060	30.060	0.000	0.000	0.000	0.000
221	O	224	THR	0	-0.046	-0.039	20.718	-0.620	-0.620	0.000	0.000	0.000	0.000
222	O	225	GLY	0	0.026	0.021	20.180	0.794	0.794	0.000	0.000	0.000	0.000
223	O	226	SER	0	-0.022	-0.030	21.191	-0.022	-0.022	0.000	0.000	0.000	0.000
224	O	227	ASP	-1	-0.894	-0.937	22.140	-24.217	-24.217	0.000	0.000	0.000	0.000
225	O	228	HIS	0	-0.029	-0.026	24.057	-0.197	-0.197	0.000	0.000	0.000	0.000
226	O	229	MET	0	-0.050	-0.024	26.384	0.774	0.774	0.000	0.000	0.000	0.000
227	O	230	VAL	0	-0.028	0.000	23.594	0.652	0.652	0.000	0.000	0.000	0.000
228	O	231	SER	-1	-0.964	-0.966	24.043	-23.413	-23.413	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:4:LYS)