FMO DATABASE

FMODB ID: 4G86N

Calculation Name: 3PIB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: {(4z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid | glycerol

Ligand 3-letter code: NRQ | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PIB

Chain ID: A

ChEMBL ID:

UniProt ID: H3JQU4

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2860802.587963
FMO2-HF: Nuclear repulsion	2769576.33535
FMO2-HF: Total energy	-91226.252613
FMO2-MP2: Total energy	-91487.000852

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:1:SER)

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

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.
17.347	19.608	-0.016	-0.772	-1.471	-0.001

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.919

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	3	GLU	-1	-0.866	-0.928	3.850	-46.012	-44.129	-0.013	-0.731	-1.138	-0.001
4	A	4	LEU	0	0.004	-0.001	4.751	6.631	6.777	-0.001	-0.013	-0.132	0.000
35	A	35	TYR	0	-0.010	-0.031	4.407	-4.720	-4.627	-0.001	-0.014	-0.078	0.000
80	A	82	GLN	0	-0.043	-0.035	4.318	-2.791	-2.652	-0.001	-0.014	-0.123	0.000
5	A	5	ILE	0	-0.046	-0.006	6.592	4.925	4.925	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.893	0.935	6.398	30.140	30.140	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.855	-0.939	8.446	-31.780	-31.780	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.023	-0.014	10.304	2.835	2.835	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.011	0.031	11.261	-1.282	-1.282	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.902	0.932	14.162	15.926	15.926	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.033	0.004	17.276	-0.838	-0.838	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.855	0.900	19.492	13.788	13.788	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	0.009	22.298	-0.460	-0.460	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.025	-0.037	24.708	0.483	0.483	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.011	0.006	26.958	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.821	-0.867	29.383	-9.177	-9.177	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.038	0.008	32.117	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.021	-0.001	34.624	0.175	0.175	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.008	0.001	36.027	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.034	-0.027	38.587	0.093	0.093	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.054	-0.050	41.807	0.087	0.087	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.030	0.002	40.002	0.220	0.220	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.047	0.027	39.198	-0.396	-0.396	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.008	-0.017	32.699	0.093	0.093	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.847	0.917	33.962	8.390	8.390	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.049	-0.018	30.583	0.252	0.252	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.012	0.001	28.884	-0.181	-0.181	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.011	-0.050	24.983	0.171	0.171	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.802	-0.855	24.219	-13.212	-13.212	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.002	-0.004	21.695	0.383	0.383	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.967	-0.988	18.404	-15.051	-15.051	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.057	0.022	16.665	0.780	0.780	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.929	0.975	13.324	17.583	17.583	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.050	-0.023	9.316	0.091	0.091	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.857	-0.934	9.525	-19.445	-19.445	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.040	-0.001	12.754	1.114	1.114	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.028	0.016	13.953	1.194	1.194	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.041	0.005	16.509	-1.440	-1.440	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.012	0.007	18.836	0.955	0.955	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.033	0.021	21.285	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.947	0.980	24.106	12.156	12.156	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.007	-0.006	26.811	-0.210	-0.210	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.959	0.983	29.554	10.156	10.156	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.032	0.006	32.615	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.059	-0.028	33.687	0.191	0.191	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.816	-0.905	36.267	-8.012	-8.012	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.048	0.028	37.963	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.018	0.029	39.781	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.016	-0.033	40.359	0.139	0.139	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.019	0.036	35.453	0.090	0.090	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.003	0.006	40.143	0.076	0.076	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.027	-0.001	35.312	0.136	0.136	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.018	0.010	37.581	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.025	-0.011	29.982	-0.179	-0.179	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.769	-0.863	32.191	-9.527	-9.527	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.011	-0.003	31.311	-0.312	-0.312	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.004	30.248	-0.272	-0.272	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.009	0.009	27.826	-0.419	-0.419	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.007	-0.001	25.773	-0.566	-0.566	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.024	-0.014	24.520	-0.499	-0.499	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.017	-0.029	24.046	-0.268	-0.268	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.044	-0.024	19.686	-0.813	-0.813	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.018	0.018	17.051	-0.410	-0.410	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.880	0.945	14.641	16.181	16.181	0.000	0.000	0.000	0.000
66	A	68	THR	0	0.026	0.012	10.344	-0.911	-0.911	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.055	-0.017	10.702	-2.794	-2.794	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.008	0.021	11.680	1.478	1.478	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.016	-0.005	10.288	-3.815	-3.815	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.025	-0.028	8.137	3.300	3.300	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.004	-0.004	9.229	-1.795	-1.795	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.057	0.007	11.471	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.023	0.015	8.918	0.883	0.883	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.048	0.000	8.892	-0.817	-0.817	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.071	-0.038	6.238	-2.822	-2.822	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.733	-0.852	5.572	-29.441	-29.441	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.033	0.007	6.593	-1.994	-1.994	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.001	0.012	9.291	0.767	0.767	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.819	0.899	5.757	32.914	32.914	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.010	0.008	6.447	1.941	1.941	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.036	0.023	9.174	2.326	2.326	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.001	-0.024	9.382	-2.846	-2.846	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.835	-0.907	12.215	-22.499	-22.499	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.010	0.009	13.412	1.353	1.353	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.025	-0.034	12.870	-0.390	-0.390	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.007	0.003	16.094	0.754	0.754	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.062	-0.029	18.567	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.769	-0.842	20.850	-11.732	-11.732	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.868	0.919	21.630	12.637	12.637	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.019	0.023	26.159	0.270	0.270	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.005	-0.011	29.055	-0.340	-0.340	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.016	-0.008	30.783	0.297	0.297	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.021	-0.006	32.590	-0.306	-0.306	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.835	-0.909	36.412	-7.744	-7.744	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.920	-0.966	39.212	-7.554	-7.554	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.004	0.000	40.317	0.187	0.187	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.012	0.002	38.759	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.017	-0.009	34.293	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.012	-0.010	30.102	0.124	0.124	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.004	0.000	30.492	-0.312	-0.312	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.003	0.001	27.318	0.112	0.112	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.036	-0.017	25.383	-0.190	-0.190	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.015	0.019	19.097	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.831	-0.891	21.097	-14.969	-14.969	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.006	-0.003	15.559	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.026	0.008	16.950	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.003	-0.002	12.005	-0.286	-0.286	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.005	-0.014	16.131	0.657	0.657	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.003	-0.004	18.528	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.016	0.016	14.647	0.192	0.192	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.043	-0.008	15.217	-0.486	-0.486	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.005	0.000	13.012	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.018	-0.008	16.901	1.020	1.020	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.002	-0.022	16.747	-0.735	-0.735	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.008	-0.001	21.620	0.840	0.840	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.006	-0.005	24.179	-0.288	-0.288	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.869	0.930	26.541	10.464	10.464	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.005	-0.014	28.439	-0.226	-0.226	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.001	-0.005	31.610	0.399	0.399	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.029	0.019	34.309	-0.138	-0.138	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.002	-0.007	36.069	0.228	0.228	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.026	0.001	39.159	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.050	0.040	35.468	0.048	0.048	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.041	0.037	41.571	0.154	0.154	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.002	-0.018	44.941	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.014	-0.019	47.141	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.044	0.034	44.183	0.046	0.046	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.004	-0.012	41.079	0.063	0.063	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.051	0.037	37.693	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.009	0.002	40.189	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.011	-0.009	43.180	0.083	0.083	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.830	0.917	40.935	7.693	7.693	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.918	0.973	42.123	6.728	6.728	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.046	-0.038	36.819	0.079	0.079	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.020	-0.009	36.999	0.078	0.078	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.023	0.024	32.818	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	140	TRP	0	-0.023	-0.030	29.061	0.235	0.235	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.801	-0.877	30.207	-9.471	-9.471	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.053	-0.025	25.460	-0.304	-0.304	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.005	-0.011	23.679	0.322	0.322	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.009	-0.007	21.676	-0.368	-0.368	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.840	-0.878	18.873	-14.925	-14.925	0.000	0.000	0.000	0.000
144	A	146	MET	0	0.007	0.000	20.262	-0.404	-0.404	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.032	-0.023	15.763	0.340	0.340	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.024	0.011	17.286	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.005	-0.003	15.354	0.227	0.227	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.019	0.008	17.864	0.705	0.705	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.822	-0.887	20.474	-11.930	-11.930	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.008	-0.001	19.945	0.063	0.063	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.024	-0.013	16.675	-0.571	-0.571	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.049	-0.007	13.164	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.763	0.861	16.740	12.546	12.546	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.041	0.015	19.087	-0.595	-0.595	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.035	-0.020	20.793	0.452	0.452	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.048	0.017	23.448	-0.521	-0.521	0.000	0.000	0.000	0.000
157	A	159	GLN	0	0.002	0.003	25.539	0.566	0.566	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.040	-0.015	26.675	-0.384	-0.384	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.034	0.022	30.091	0.292	0.292	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.027	-0.010	32.691	-0.210	-0.210	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.867	0.937	32.213	9.818	9.818	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.007	-0.007	36.809	0.029	0.029	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.007	-0.015	40.443	0.035	0.035	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.022	-0.011	43.232	0.108	0.108	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.026	-0.006	41.440	0.088	0.088	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.003	0.013	41.542	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.069	-0.072	35.222	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.022	0.003	37.572	0.201	0.201	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.001	-0.009	33.116	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	172	CYS	0	-0.024	-0.008	31.169	0.014	0.014	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.002	0.005	29.895	-0.208	-0.208	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.025	0.000	23.265	0.120	0.120	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.936	0.985	25.611	10.158	10.158	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.012	0.005	21.139	0.224	0.224	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.019	0.004	20.330	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.001	-0.025	16.078	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.817	0.863	17.157	12.654	12.654	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.027	-0.008	12.122	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.844	0.907	14.724	16.709	16.709	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.798	0.903	8.961	28.530	28.530	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.009	-0.001	14.019	0.626	0.626	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.019	-0.008	13.783	-0.975	-0.975	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.924	0.964	13.571	14.664	14.664	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.021	0.001	11.094	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.019	0.007	8.326	-2.072	-2.072	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.963	0.996	6.342	30.833	30.833	0.000	0.000	0.000	0.000
187	A	189	MET	0	0.026	0.006	8.174	-1.541	-1.541	0.000	0.000	0.000	0.000
188	A	190	PRO	0	-0.015	0.001	10.060	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.048	0.018	11.645	1.139	1.139	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.019	-0.016	15.136	-0.310	-0.310	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.063	-0.037	13.883	-0.855	-0.855	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.021	0.009	17.044	0.778	0.778	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.009	-0.013	14.902	-1.236	-1.236	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.819	-0.875	17.656	-12.917	-12.917	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.769	0.849	18.382	14.241	14.241	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.944	0.972	21.232	12.260	12.260	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.009	0.011	22.944	-0.450	-0.450	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.881	-0.951	24.754	-11.011	-11.011	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.789	0.858	27.116	8.990	8.990	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.001	-0.004	26.593	0.213	0.213	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.828	0.899	30.288	10.200	10.200	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.843	-0.928	32.677	-8.453	-8.453	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.026	0.018	35.456	0.085	0.085	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.864	-0.927	38.034	-8.008	-8.008	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.896	0.956	40.591	7.080	7.080	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.779	-0.884	36.045	-8.588	-8.588	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.052	-0.027	35.964	-0.213	-0.213	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.049	-0.044	31.152	-0.338	-0.338	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.016	0.009	30.239	0.146	0.146	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.846	-0.885	28.498	-10.872	-10.872	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.017	-0.004	25.360	0.624	0.624	0.000	0.000	0.000	0.000
212	A	214	HIS	0	0.014	0.001	21.723	-0.825	-0.825	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.795	-0.873	19.625	-14.655	-14.655	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.023	-0.005	17.576	-0.358	-0.358	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.000	-0.003	16.012	0.740	0.740	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.011	0.001	14.533	-1.528	-1.528	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.010	0.007	12.304	1.042	1.042	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.843	0.914	14.043	13.647	13.647	0.000	0.000	0.000	0.000
219	A	221	TYR	0	0.042	0.012	13.229	0.432	0.432	0.000	0.000	0.000	0.000
220	A	222	CYS	0	-0.029	-0.006	18.354	0.268	0.268	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.806	-0.890	21.662	-13.990	-13.990	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.036	-0.024	23.482	0.317	0.317	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.009	0.003	25.265	-0.264	-0.264	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.005	0.001	24.978	0.341	0.341	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.916	0.939	27.119	9.314	9.314	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.040	-0.011	28.410	0.272	0.272	0.000	0.000	0.000	0.000
227	A	229	GLY	-1	-0.893	-0.935	25.039	-11.655	-11.655	0.000	0.000	0.000	0.000

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