FMO DATABASE

FMODB ID: Y7ML2

Calculation Name: 2OGR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [(4z)-4-(4-hydroxybenzylidene)-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1h-imidazol-1-yl]acetic acid | phenylalanine amide

Ligand 3-letter code: CH7 | NFA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OGR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9U6Y4

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2857848.278599
FMO2-HF: Nuclear repulsion	2766185.155398
FMO2-HF: Total energy	-91663.123201
FMO2-MP2: Total energy	-91921.634197

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:HIS)

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

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.
-15.527	-6.129	14.226	-8.589	-15.033	-0.08

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.921

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	LEU	0	0.029	0.016	2.997	6.726	10.821	0.122	-1.704	-2.513	-0.004
4	A	9	LYS	1	0.938	0.958	4.766	25.818	25.876	-0.001	-0.014	-0.043	0.000
33	A	38	PHE	0	0.020	-0.012	4.579	-1.282	-1.121	-0.001	-0.006	-0.154	0.000
77	A	84	LYS	1	0.851	0.927	2.430	30.729	31.528	0.424	-0.276	-0.948	-0.001
78	A	85	ASN	0	-0.038	-0.022	1.907	-34.599	-34.129	10.936	-4.442	-6.963	-0.050
79	A	86	SER	0	-0.050	-0.016	3.672	4.143	4.049	0.018	0.470	-0.393	0.000
80	A	87	CYS	0	-0.065	0.009	2.148	5.492	6.066	1.349	-0.644	-1.279	0.000
81	A	88	PRO	0	-0.016	-0.031	2.583	-13.187	-9.928	1.380	-1.970	-2.669	-0.025
82	A	89	ALA	0	0.030	-0.001	5.197	4.475	4.551	-0.001	-0.003	-0.071	0.000
5	A	10	GLU	-1	-0.824	-0.925	7.458	-25.729	-25.729	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.858	-0.901	10.342	-17.122	-17.122	0.000	0.000	0.000	0.000
7	A	12	MET	0	-0.104	-0.016	7.650	-3.667	-3.667	0.000	0.000	0.000	0.000
8	A	13	THR	0	0.067	0.041	11.906	1.545	1.545	0.000	0.000	0.000	0.000
9	A	14	MET	0	-0.045	-0.018	13.054	-2.262	-2.262	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.888	0.954	15.181	17.328	17.328	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.006	-0.003	16.096	-1.082	-1.082	0.000	0.000	0.000	0.000
12	A	17	HIS	0	-0.040	-0.033	19.592	0.313	0.313	0.000	0.000	0.000	0.000
13	A	18	MET	0	-0.023	-0.006	21.436	-0.462	-0.462	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.840	-0.889	24.036	-10.649	-10.649	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.020	-0.011	26.728	-0.356	-0.356	0.000	0.000	0.000	0.000
16	A	21	CYS	-1	-0.790	-0.789	29.361	-8.504	-8.504	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.033	0.016	31.688	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.050	-0.043	34.279	0.091	0.091	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.034	0.007	36.738	0.242	0.242	0.000	0.000	0.000	0.000
20	A	25	HIS	0	-0.064	-0.042	35.381	0.222	0.222	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.764	0.800	33.952	8.515	8.515	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.012	-0.017	27.916	0.129	0.129	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.038	0.025	27.616	-0.299	-0.299	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.019	-0.008	25.362	0.240	0.240	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.013	-0.001	24.077	-0.407	-0.407	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.042	0.007	22.767	0.385	0.385	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.931	-0.956	19.791	-14.243	-14.243	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.082	0.036	18.762	0.465	0.465	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.009	0.001	16.127	-0.915	-0.915	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.029	0.005	14.056	0.754	0.754	0.000	0.000	0.000	0.000
31	A	36	TYR	0	-0.057	-0.051	12.143	-1.011	-1.011	0.000	0.000	0.000	0.000
32	A	37	PRO	0	-0.046	-0.023	7.464	0.385	0.385	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.896	0.953	9.621	22.053	22.053	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.031	0.025	12.040	1.460	1.460	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.934	0.982	13.517	16.778	16.778	0.000	0.000	0.000	0.000
37	A	42	GLN	0	0.024	-0.003	14.639	-1.747	-1.747	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.028	-0.014	16.631	0.702	0.702	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.023	-0.010	18.243	-0.556	-0.556	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.042	-0.027	21.011	0.894	0.894	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.015	-0.003	22.520	-0.430	-0.430	0.000	0.000	0.000	0.000
42	A	47	CYS	0	-0.023	-0.022	25.785	0.613	0.613	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.000	0.005	28.515	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.054	-0.029	28.531	0.238	0.238	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.909	-0.952	31.884	-9.155	-9.155	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.038	0.017	33.049	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.005	0.021	35.661	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.036	-0.027	36.108	0.159	0.159	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.044	0.025	31.386	0.108	0.108	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.022	-0.008	36.097	0.115	0.115	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.020	-0.004	31.466	0.174	0.174	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.026	-0.031	33.687	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.795	-0.903	29.863	-9.472	-9.472	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.791	-0.843	28.923	-10.363	-10.363	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.006	-0.007	28.059	-0.414	-0.414	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.003	0.009	26.504	-0.336	-0.336	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.005	0.007	24.334	-0.528	-0.528	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.001	0.004	22.426	-0.695	-0.695	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.026	0.002	22.016	-0.313	-0.313	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.027	0.001	18.805	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.001	0.006	17.047	-0.567	-0.567	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.725	-0.841	10.907	-25.991	-25.991	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.820	0.885	11.642	19.256	19.256	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.005	0.012	6.370	-2.128	-2.128	0.000	0.000	0.000	0.000
65	A	72	PHE	0	-0.024	-0.009	8.400	-2.332	-2.332	0.000	0.000	0.000	0.000
66	A	73	THR	0	-0.017	-0.010	9.901	2.981	2.981	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.951	-0.957	9.822	-20.953	-20.953	0.000	0.000	0.000	0.000
68	A	75	TYR	0	0.008	-0.037	8.543	0.762	0.762	0.000	0.000	0.000	0.000
69	A	76	PRO	0	0.003	0.026	10.625	-0.988	-0.988	0.000	0.000	0.000	0.000
70	A	77	GLN	0	-0.022	-0.040	9.865	-1.807	-1.807	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.897	-0.939	10.290	-19.545	-19.545	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.025	-0.005	11.327	0.695	0.695	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.049	-0.031	6.432	-2.391	-2.391	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.730	-0.859	5.172	-34.942	-34.942	0.000	0.000	0.000	0.000
75	A	82	TYR	0	-0.022	-0.044	5.325	-5.858	-5.858	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.016	0.019	7.138	-1.054	-1.054	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.023	0.018	6.600	2.805	2.805	0.000	0.000	0.000	0.000
84	A	91	TYR	0	-0.066	-0.076	7.845	1.189	1.189	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.016	-0.003	10.747	1.188	1.188	0.000	0.000	0.000	0.000
86	A	93	TRP	0	-0.041	-0.024	14.412	-0.270	-0.270	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.051	0.040	16.808	0.432	0.432	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.820	0.920	18.182	14.607	14.607	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.024	-0.009	22.746	0.451	0.451	0.000	0.000	0.000	0.000
90	A	97	PHE	0	-0.006	-0.020	23.678	-0.321	-0.321	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.016	0.007	28.552	0.324	0.324	0.000	0.000	0.000	0.000
92	A	99	PHE	0	0.046	0.003	30.462	-0.200	-0.200	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.848	-0.920	34.158	-8.078	-8.078	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.855	-0.921	37.172	-8.035	-8.035	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.001	0.003	38.106	0.169	0.169	0.000	0.000	0.000	0.000
96	A	103	ALA	0	-0.020	0.010	35.587	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.001	-0.005	32.116	-0.215	-0.215	0.000	0.000	0.000	0.000
98	A	105	CYS	0	-0.055	-0.001	28.932	0.127	0.127	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.025	-0.015	25.607	-0.179	-0.179	0.000	0.000	0.000	0.000
100	A	107	CYS	0	-0.034	0.018	21.721	0.184	0.184	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.035	-0.011	20.782	-0.646	-0.646	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.010	0.008	16.134	0.263	0.263	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.893	-0.928	14.616	-19.763	-19.763	0.000	0.000	0.000	0.000
104	A	111	ILE	0	0.017	0.009	10.109	0.296	0.296	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.006	0.007	9.818	-1.239	-1.239	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.003	0.004	5.818	0.836	0.836	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.033	-0.018	8.885	-0.686	-0.686	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.009	-0.018	6.492	0.141	0.141	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.917	0.956	9.392	19.770	19.770	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.764	-0.849	13.004	-17.187	-17.187	0.000	0.000	0.000	0.000
111	A	118	ASN	0	-0.053	-0.031	10.087	-1.878	-1.878	0.000	0.000	0.000	0.000
112	A	119	CYS	0	-0.020	0.018	11.838	0.792	0.792	0.000	0.000	0.000	0.000
113	A	120	ILE	0	-0.012	-0.014	8.286	-1.268	-1.268	0.000	0.000	0.000	0.000
114	A	121	TYR	0	-0.016	-0.041	11.537	2.220	2.220	0.000	0.000	0.000	0.000
115	A	122	HIS	1	0.805	0.884	12.473	19.639	19.639	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.967	0.983	15.859	15.770	15.770	0.000	0.000	0.000	0.000
117	A	124	SER	0	0.008	-0.020	18.842	-0.541	-0.541	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.021	-0.003	21.055	0.434	0.434	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.046	0.000	24.301	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	127	ASN	0	-0.029	-0.013	26.478	0.604	0.604	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.043	0.004	29.893	-0.212	-0.212	0.000	0.000	0.000	0.000
122	A	129	MET	0	-0.016	-0.009	32.339	0.206	0.206	0.000	0.000	0.000	0.000
123	A	130	ASN	0	0.063	0.013	36.026	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	PHE	0	0.019	0.025	32.332	0.037	0.037	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.052	0.030	38.473	0.142	0.142	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.013	0.005	41.841	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.895	-0.967	44.028	-6.679	-6.679	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.049	0.036	41.133	0.029	0.029	0.000	0.000	0.000	0.000
129	A	136	PRO	0	-0.001	-0.003	37.770	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	137	VAL	0	0.014	0.008	34.606	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	138	MET	0	-0.006	0.003	37.032	-0.187	-0.187	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.872	0.948	39.715	6.907	6.907	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.858	0.942	37.428	8.190	8.190	0.000	0.000	0.000	0.000
134	A	141	MET	0	0.031	0.018	38.781	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.034	-0.019	33.821	0.080	0.080	0.000	0.000	0.000	0.000
136	A	143	THR	0	-0.076	-0.043	34.285	0.081	0.081	0.000	0.000	0.000	0.000
137	A	144	ASN	0	0.072	0.028	29.329	-0.553	-0.553	0.000	0.000	0.000	0.000
138	A	145	TRP	0	-0.013	-0.013	26.463	0.243	0.243	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.819	-0.883	28.282	-9.495	-9.495	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.061	-0.029	25.300	-0.396	-0.396	0.000	0.000	0.000	0.000
141	A	148	SER	0	0.013	-0.008	23.432	0.161	0.161	0.000	0.000	0.000	0.000
142	A	149	CYS	0	-0.025	-0.022	21.816	-0.715	-0.715	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.769	-0.839	18.075	-15.735	-15.735	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.884	0.950	19.470	11.891	11.891	0.000	0.000	0.000	0.000
145	A	152	ILE	0	-0.001	0.007	14.135	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	153	MET	0	0.006	-0.010	17.596	0.407	0.407	0.000	0.000	0.000	0.000
147	A	154	PRO	0	0.015	0.023	14.893	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.028	0.008	16.590	1.030	1.030	0.000	0.000	0.000	0.000
149	A	156	PRO	0	0.017	-0.007	16.643	-0.366	-0.366	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.945	0.967	17.483	11.559	11.559	0.000	0.000	0.000	0.000
151	A	158	GLN	0	-0.009	-0.007	18.523	0.613	0.613	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.024	0.026	14.348	-0.318	-0.318	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.050	-0.007	13.677	-1.333	-1.333	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.014	0.003	12.102	0.259	0.259	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.936	0.970	15.741	13.158	13.158	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.017	0.012	18.294	-0.588	-0.588	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.897	-0.930	19.516	-11.244	-11.244	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.053	0.007	22.247	-0.265	-0.265	0.000	0.000	0.000	0.000
159	A	166	SER	0	0.050	0.044	24.477	0.325	0.325	0.000	0.000	0.000	0.000
160	A	167	MET	0	-0.063	0.001	24.357	-0.122	-0.122	0.000	0.000	0.000	0.000
161	A	168	TYR	0	0.034	0.001	27.967	0.476	0.476	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.030	-0.006	30.010	-0.287	-0.287	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.026	0.014	31.914	0.328	0.328	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.000	-0.001	34.391	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.829	0.884	37.706	8.276	8.276	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.895	-0.934	40.129	-7.398	-7.398	0.000	0.000	0.000	0.000
167	A	174	GLY	0	-0.021	0.000	39.455	0.128	0.128	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.015	0.001	39.510	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.770	0.847	33.870	8.566	8.566	0.000	0.000	0.000	0.000
170	A	177	TYR	0	-0.025	-0.022	34.345	0.058	0.058	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.897	0.934	32.076	8.822	8.822	0.000	0.000	0.000	0.000
172	A	179	CYS	0	-0.061	-0.025	29.357	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	GLN	0	-0.064	-0.033	26.948	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	181	PHE	0	-0.013	-0.020	22.755	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.843	-0.909	24.119	-11.735	-11.735	0.000	0.000	0.000	0.000
176	A	183	THR	0	-0.024	-0.009	18.550	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.037	-0.020	18.569	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.015	-0.050	13.700	-0.494	-0.494	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.943	0.967	14.190	17.900	17.900	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.040	0.013	9.356	-0.353	-0.353	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.786	0.878	10.265	23.788	23.788	0.000	0.000	0.000	0.000
182	A	189	SER	0	-0.032	-0.004	9.165	1.056	1.056	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.006	-0.010	11.165	-0.356	-0.356	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.002	0.018	8.561	-1.530	-1.530	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.003	-0.016	6.391	1.583	1.583	0.000	0.000	0.000	0.000
186	A	193	LYS	1	0.949	0.967	6.752	30.875	30.875	0.000	0.000	0.000	0.000
187	A	194	MET	0	-0.017	0.008	8.833	-1.958	-1.958	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.019	0.004	10.110	0.097	0.097	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.827	-0.913	11.982	-14.615	-14.615	0.000	0.000	0.000	0.000
190	A	197	TRP	0	-0.022	-0.015	15.203	-0.584	-0.584	0.000	0.000	0.000	0.000
191	A	198	HIS	0	-0.010	0.001	12.893	-0.778	-0.778	0.000	0.000	0.000	0.000
192	A	199	PHE	0	0.016	-0.004	17.581	0.636	0.636	0.000	0.000	0.000	0.000
193	A	200	ILE	0	0.006	0.005	13.255	-1.004	-1.004	0.000	0.000	0.000	0.000
194	A	201	GLN	0	-0.009	0.004	17.101	1.024	1.024	0.000	0.000	0.000	0.000
195	A	202	HIS	1	0.814	0.873	17.153	14.808	14.808	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.971	0.983	20.421	12.074	12.074	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.002	0.010	21.777	-0.495	-0.495	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.042	-0.023	23.358	0.540	0.540	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.863	0.907	25.334	9.411	9.411	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.874	-0.911	28.001	-10.086	-10.086	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.809	-0.888	29.740	-9.416	-9.416	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.745	0.843	28.336	10.392	10.392	0.000	0.000	0.000	0.000
203	A	210	SER	0	0.014	-0.011	32.502	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.803	-0.882	35.033	-8.572	-8.572	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.029	-0.021	37.945	0.019	0.019	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.884	0.960	36.185	8.437	8.437	0.000	0.000	0.000	0.000
207	A	214	ASN	0	0.005	-0.016	33.472	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	215	GLN	0	0.067	0.036	33.204	0.140	0.140	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.793	0.875	29.969	9.076	9.076	0.000	0.000	0.000	0.000
210	A	217	TRP	0	0.015	0.004	26.466	0.353	0.353	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.052	0.044	24.798	-0.275	-0.275	0.000	0.000	0.000	0.000
212	A	219	LEU	0	-0.029	-0.008	22.673	0.352	0.352	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.004	0.002	21.267	-0.707	-0.707	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.776	-0.852	17.138	-16.480	-16.480	0.000	0.000	0.000	0.000
215	A	222	HIS	0	-0.007	-0.011	16.969	-0.836	-0.836	0.000	0.000	0.000	0.000
216	A	223	ALA	0	0.007	0.003	15.255	0.810	0.810	0.000	0.000	0.000	0.000
217	A	224	ILE	0	0.008	0.010	14.734	-1.216	-1.216	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.015	-0.001	12.758	0.884	0.884	0.000	0.000	0.000	0.000
219	A	226	PHE	0	-0.009	-0.013	14.692	0.031	0.031	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.068	0.032	17.223	-0.152	-0.152	0.000	0.000	0.000	0.000
221	A	228	SER	0	-0.043	-0.029	18.718	0.464	0.464	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.002	-0.005	22.394	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.091	-0.037	24.877	0.377	0.377	0.000	0.000	0.000	0.000
224	A	231	ALA	-1	-0.865	-0.924	25.253	-11.194	-11.194	0.000	0.000	0.000	0.000

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