FMO DATABASE

FMODB ID: MZJNZ

Calculation Name: 2HPW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

Ligand 3-letter code: GYS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HPW

Chain ID: A

ChEMBL ID:

UniProt ID: D7PM05

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2914070.169601
FMO2-HF: Nuclear repulsion	2823640.169819
FMO2-HF: Total energy	-90429.999782
FMO2-MP2: Total energy	-90694.80739

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-117.304	-112.391	0.195	-2.061	-3.046	-0.003

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.923

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	A	7	GLY	0	0.066	0.050	3.781	7.455	9.152	0.002	-0.707	-0.991	-0.001
4	A	8	ALA	0	-0.015	-0.024	3.628	7.482	7.937	0.006	-0.143	-0.317	0.000
5	A	9	LYS	1	0.888	0.940	2.761	45.888	47.043	0.180	-0.431	-0.904	0.004
81	A	87	SER	0	-0.079	-0.049	3.594	-9.475	-8.908	0.003	-0.289	-0.282	-0.002
82	A	88	THR	0	-0.014	-0.001	4.493	-2.080	-2.018	-0.001	-0.003	-0.058	0.000
187	A	193	GLU	-1	-0.964	-0.980	3.781	-67.077	-66.100	0.005	-0.488	-0.494	-0.004
6	A	10	LEU	0	-0.049	-0.014	6.983	4.312	4.312	0.000	0.000	0.000	0.000
7	A	11	PHE	0	0.012	-0.001	8.552	2.882	2.882	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.920	-0.951	6.709	-31.408	-31.408	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.896	0.934	10.875	19.484	19.484	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.881	-0.932	14.467	-14.990	-14.990	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.040	-0.005	13.894	0.105	0.105	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.029	0.005	17.561	0.365	0.365	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.033	-0.004	18.745	-0.906	-0.906	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.030	0.022	20.461	0.735	0.735	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.051	-0.032	21.473	-0.723	-0.723	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.859	-0.917	23.876	-11.499	-11.499	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.003	0.004	25.606	-0.406	-0.406	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.861	-0.930	28.057	-9.073	-9.073	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.024	0.009	30.466	-0.326	-0.326	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.835	-0.900	33.053	-8.025	-8.025	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.034	0.016	35.289	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.812	-0.909	37.641	-7.715	-7.715	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.047	-0.014	39.775	0.221	0.221	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.024	-0.009	40.288	0.106	0.106	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.826	0.895	37.437	7.873	7.873	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.010	-0.008	32.655	0.148	0.148	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.026	0.035	31.642	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.030	-0.007	29.852	0.165	0.165	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.839	0.915	28.620	10.382	10.382	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.004	-0.006	26.559	0.306	0.306	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.910	-0.954	25.535	-11.523	-11.523	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.040	0.012	24.521	0.398	0.398	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.077	-0.030	20.727	-0.268	-0.268	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.039	0.011	17.893	0.395	0.395	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.733	-0.827	16.036	-18.398	-18.398	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.017	-0.001	11.706	0.339	0.339	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.113	-0.067	12.801	-0.252	-0.252	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.069	-0.064	14.407	0.533	0.533	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.036	-0.010	16.136	0.369	0.369	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.042	-0.025	17.059	0.853	0.853	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.019	0.006	18.672	-0.663	-0.663	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.926	0.964	21.269	13.196	13.196	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.020	0.013	24.355	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.809	0.881	26.371	9.477	9.477	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.013	-0.037	23.737	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.054	0.028	30.109	0.265	0.265	0.000	0.000	0.000	0.000
47	A	51	CYS	0	-0.056	-0.022	32.954	-0.290	-0.290	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.051	-0.035	33.473	0.179	0.179	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.004	-0.007	36.080	0.056	0.056	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.008	0.002	38.683	0.243	0.243	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.865	-0.932	39.316	-7.570	-7.570	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.039	-0.014	34.368	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.042	-0.019	37.532	0.124	0.124	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.023	-0.014	34.776	0.057	0.057	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.001	0.007	36.577	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.063	0.013	31.490	-0.459	-0.459	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.008	0.003	31.982	-0.358	-0.358	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.070	-0.040	30.983	-0.323	-0.323	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.032	0.031	29.985	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.069	0.034	25.861	-0.301	-0.301	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.088	-0.064	25.614	-0.456	-0.456	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.003	-0.008	25.392	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.004	-0.005	23.782	-0.489	-0.489	0.000	0.000	0.000	0.000
64	A	68	TYR	-1	-0.815	-0.907	19.451	-13.330	-13.330	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.065	0.032	16.787	-0.380	-0.380	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.001	0.008	14.758	-0.456	-0.456	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.025	0.017	11.018	-0.231	-0.231	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.035	0.014	11.828	-1.524	-1.524	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.003	0.014	13.682	0.907	0.907	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.936	0.964	12.574	15.970	15.970	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.015	-0.036	9.863	1.248	1.248	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.064	-0.015	11.175	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.968	0.953	8.320	21.357	21.357	0.000	0.000	0.000	0.000
74	A	80	HIS	0	-0.035	-0.023	8.370	-3.505	-3.505	0.000	0.000	0.000	0.000
75	A	81	ILE	0	-0.018	0.005	10.548	0.870	0.870	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.042	0.030	7.357	-1.337	-1.337	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.780	-0.889	6.627	-28.734	-28.734	0.000	0.000	0.000	0.000
78	A	84	PHE	0	0.040	0.006	6.428	-5.126	-5.126	0.000	0.000	0.000	0.000
79	A	85	PHE	0	0.000	0.012	8.296	-0.904	-0.904	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.844	0.912	6.476	29.837	29.837	0.000	0.000	0.000	0.000
83	A	89	GLN	0	-0.079	-0.001	6.950	4.881	4.881	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.013	-0.029	7.026	-5.430	-5.430	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.815	-0.908	10.606	-24.655	-24.655	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.040	0.019	10.911	2.272	2.272	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.070	-0.052	11.407	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.006	0.004	13.792	1.132	1.132	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.047	-0.054	16.552	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.810	-0.897	18.878	-13.175	-13.175	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.802	0.888	21.691	13.441	13.441	0.000	0.000	0.000	0.000
92	A	98	ILE	0	-0.009	0.025	24.849	0.341	0.341	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.004	-0.003	26.555	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.002	-0.002	29.808	0.407	0.407	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.007	-0.009	32.169	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.781	-0.852	35.702	-8.547	-8.547	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.043	-0.028	38.145	0.239	0.239	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.777	-0.903	39.055	-7.544	-7.544	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.040	0.036	38.430	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.041	-0.027	33.202	-0.313	-0.313	0.000	0.000	0.000	0.000
101	A	107	TYR	0	0.019	-0.016	30.588	0.258	0.258	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.845	-0.906	28.653	-11.178	-11.178	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.006	-0.007	24.949	0.137	0.137	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.859	0.929	23.952	10.939	10.939	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.026	0.009	20.763	0.357	0.357	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.941	0.980	18.100	14.312	14.312	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.017	0.009	14.550	0.658	0.658	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.010	-0.030	13.984	-1.581	-1.581	0.000	0.000	0.000	0.000
109	A	115	TYR	0	0.027	0.026	12.054	0.845	0.845	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.794	-0.854	14.066	-16.537	-16.537	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.040	-0.035	16.991	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.025	0.021	16.194	0.747	0.747	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.018	0.003	17.179	0.463	0.463	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.027	-0.016	13.530	-0.827	-0.827	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.026	0.006	16.812	1.150	1.150	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.035	-0.010	18.040	-0.830	-0.830	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.760	0.849	20.048	15.222	15.222	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.009	-0.010	22.334	-0.311	-0.311	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.038	-0.012	24.564	0.546	0.546	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.022	0.000	27.590	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.865	0.929	30.196	8.917	8.917	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.016	-0.014	33.098	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.053	-0.036	35.320	0.232	0.232	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.029	0.016	37.817	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.052	-0.020	35.203	0.053	0.053	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.861	0.931	41.137	7.452	7.452	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.034	0.006	44.636	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.015	-0.002	47.188	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.046	0.034	43.253	0.019	0.019	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.016	-0.027	40.477	0.255	0.255	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.003	0.012	36.672	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.045	0.016	39.725	0.029	0.029	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.037	-0.008	42.627	0.126	0.126	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.038	-0.009	39.769	0.054	0.054	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.851	0.912	42.386	7.090	7.090	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.043	-0.018	36.058	0.021	0.021	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.008	-0.002	39.026	0.020	0.020	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.034	-0.032	35.216	-0.239	-0.239	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.017	-0.032	33.775	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	146	SER	0	0.029	0.017	28.681	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.011	0.012	30.648	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	148	PRO	0	-0.005	-0.007	27.807	-0.339	-0.339	0.000	0.000	0.000	0.000
143	A	149	HIS	0	0.000	0.012	25.894	0.522	0.522	0.000	0.000	0.000	0.000
144	A	150	ALA	0	0.011	0.005	23.588	-0.424	-0.424	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.017	-0.007	20.046	0.414	0.414	0.000	0.000	0.000	0.000
146	A	152	TYR	0	-0.004	-0.001	20.542	-0.565	-0.565	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.039	0.013	14.387	0.053	0.053	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.004	-0.006	17.371	-0.237	-0.237	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.006	0.008	14.964	-0.286	-0.286	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.815	-0.924	16.439	-13.704	-13.704	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.916	0.940	13.045	21.618	21.618	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.877	0.951	17.605	12.780	12.780	0.000	0.000	0.000	0.000
153	A	159	ASN	0	-0.053	-0.035	20.382	0.774	0.774	0.000	0.000	0.000	0.000
154	A	160	GLY	0	-0.026	0.003	16.750	0.036	0.036	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.019	-0.014	14.444	-0.793	-0.793	0.000	0.000	0.000	0.000
156	A	162	MET	0	-0.033	0.011	12.979	-0.460	-0.460	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.892	0.941	16.017	13.537	13.537	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.030	-0.013	16.074	-0.389	-0.389	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.846	-0.911	20.464	-11.796	-11.796	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.008	-0.008	22.555	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	167	ASN	0	-0.001	0.002	25.935	0.516	0.516	0.000	0.000	0.000	0.000
162	A	168	LYS	1	0.906	0.966	26.581	11.120	11.120	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.008	-0.008	29.986	0.267	0.267	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.011	0.008	30.246	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.790	-0.877	35.168	-8.286	-8.286	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.013	-0.010	38.709	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	173	MET	0	-0.002	0.003	41.780	0.102	0.102	0.000	0.000	0.000	0.000
168	A	174	GLY	0	-0.028	-0.009	45.061	0.070	0.070	0.000	0.000	0.000	0.000
169	A	175	GLY	0	-0.020	0.000	44.474	0.112	0.112	0.000	0.000	0.000	0.000
170	A	176	GLY	0	-0.001	0.003	42.871	0.035	0.035	0.000	0.000	0.000	0.000
171	A	177	HIS	0	-0.036	-0.040	37.704	0.024	0.024	0.000	0.000	0.000	0.000
172	A	178	GLN	0	-0.061	-0.020	36.427	0.347	0.347	0.000	0.000	0.000	0.000
173	A	179	MET	0	-0.036	-0.006	33.360	-0.233	-0.233	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.055	0.021	31.347	0.171	0.171	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.797	0.859	30.254	8.832	8.832	0.000	0.000	0.000	0.000
176	A	182	HIS	1	0.780	0.893	25.049	11.798	11.798	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.061	0.045	25.518	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	184	GLN	0	0.042	0.001	19.107	-0.558	-0.558	0.000	0.000	0.000	0.000
179	A	185	PHE	0	-0.052	-0.020	18.502	-0.240	-0.240	0.000	0.000	0.000	0.000
180	A	186	ASN	0	0.020	0.017	14.913	-0.410	-0.410	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.948	0.974	14.809	16.485	16.485	0.000	0.000	0.000	0.000
182	A	188	PRO	0	0.031	0.018	10.900	0.273	0.273	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.079	-0.028	12.736	1.845	1.845	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.002	-0.005	12.649	1.486	1.486	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.057	-0.024	8.583	-0.243	-0.243	0.000	0.000	0.000	0.000
186	A	192	TRP	0	-0.020	-0.025	5.924	0.486	0.486	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.905	-0.944	7.202	-20.327	-20.327	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.896	-0.943	5.819	-39.951	-39.951	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.073	-0.049	8.001	0.567	0.567	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.014	0.003	10.092	0.913	0.913	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.033	0.013	12.006	1.771	1.771	0.000	0.000	0.000	0.000
193	A	199	TYR	0	-0.045	-0.016	15.267	-0.257	-0.257	0.000	0.000	0.000	0.000
194	A	200	HIS	0	0.024	0.028	13.099	-0.238	-0.238	0.000	0.000	0.000	0.000
195	A	201	HIS	0	0.025	0.015	17.939	0.493	0.493	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.013	0.022	14.849	-0.870	-0.870	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.049	-0.028	18.841	1.023	1.023	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.032	0.011	20.724	-0.679	-0.679	0.000	0.000	0.000	0.000
199	A	205	TRP	0	-0.023	-0.010	23.177	0.548	0.548	0.000	0.000	0.000	0.000
200	A	206	THR	0	0.001	-0.038	25.159	-0.376	-0.376	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.054	-0.009	27.615	0.488	0.488	0.000	0.000	0.000	0.000
202	A	208	PHE	0	0.033	0.000	29.868	-0.337	-0.337	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.030	0.019	32.605	0.225	0.225	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.826	0.932	34.799	8.392	8.392	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.765	-0.880	34.981	-8.963	-8.963	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.079	-0.038	36.468	0.172	0.172	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.917	-0.950	38.490	-7.868	-7.868	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.824	-0.872	37.662	-8.378	-8.378	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.923	-0.958	40.247	-7.211	-7.211	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-1.015	-1.007	41.845	-7.238	-7.238	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.081	-0.065	37.529	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.795	-0.879	38.575	-8.387	-8.387	0.000	0.000	0.000	0.000
213	A	219	HIS	0	0.001	-0.009	34.125	-0.380	-0.380	0.000	0.000	0.000	0.000
214	A	220	LEU	0	-0.038	0.006	29.667	0.171	0.171	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.001	-0.009	30.514	-0.181	-0.181	0.000	0.000	0.000	0.000
216	A	222	ILE	0	-0.011	-0.015	24.652	0.205	0.205	0.000	0.000	0.000	0.000
217	A	223	VAL	0	-0.019	-0.001	25.610	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.847	-0.912	22.569	-12.754	-12.754	0.000	0.000	0.000	0.000
219	A	225	VAL	0	-0.036	-0.014	20.678	-0.392	-0.392	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.018	0.013	17.518	0.280	0.280	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.945	0.965	16.807	12.950	12.950	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.023	0.020	14.175	0.649	0.649	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.054	-0.030	16.152	0.342	0.342	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.777	-0.885	17.216	-17.615	-17.615	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.012	0.022	18.559	0.774	0.774	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.853	-0.910	20.235	-13.465	-13.465	0.000	0.000	0.000	0.000
227	A	233	THR	0	-0.121	-0.079	20.980	0.521	0.521	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.106	-0.069	23.657	0.348	0.348	0.000	0.000	0.000	0.000
229	A	235	ARG	0	-0.098	-0.038	24.018	1.825	1.825	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)