FMO DATABASE

FMODB ID: 1V3RZ

Calculation Name: 2C9I-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [2-(3-carbamoyl-1-imino-propyl)-4-(4-hydroxy-benzylidene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetic acid

Ligand 3-letter code: CRQ

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C9I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GPI6

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2775321.882901
FMO2-HF: Nuclear repulsion	2685707.992613
FMO2-HF: Total energy	-89613.890288
FMO2-MP2: Total energy	-89870.771928

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:MET)

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

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.
-51.96	-41.418	6.559	-6.138	-10.965	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.900

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	PRO	0	0.050	0.015	3.631	-1.134	0.370	-0.003	-0.640	-0.861	0.000
5	A	5	ILE	0	0.014	0.013	4.191	3.065	3.325	-0.001	-0.032	-0.227	0.000
6	A	6	LYS	1	0.946	0.974	2.834	12.389	14.285	0.677	-1.068	-1.507	-0.010
7	A	7	GLU	-1	-0.859	-0.945	2.556	-44.372	-41.727	1.561	-1.504	-2.702	-0.022
8	A	8	THR	0	-0.039	-0.017	3.952	3.662	3.757	0.004	-0.010	-0.089	0.000
35	A	35	TYR	0	-0.037	-0.044	2.517	-13.942	-9.800	4.321	-2.884	-5.579	-0.036
4	A	4	SER	0	-0.037	-0.019	6.130	4.268	4.268	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.052	-0.005	7.020	-1.787	-1.787	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.880	0.927	9.535	21.674	21.674	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.015	0.015	13.395	-0.783	-0.783	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.017	-0.013	16.142	0.949	0.949	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.009	0.017	19.494	-0.159	-0.159	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.047	-0.027	21.770	0.594	0.594	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.013	0.010	25.431	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.916	-0.954	27.943	-9.221	-9.221	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.048	0.009	31.665	-0.224	-0.224	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.057	-0.018	34.241	0.306	0.306	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.032	0.015	35.457	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.034	-0.025	38.366	0.054	0.054	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.026	-0.019	42.115	0.150	0.150	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.034	0.002	38.581	0.179	0.179	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.010	-0.008	38.283	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.022	-0.029	31.139	0.127	0.127	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.842	0.918	31.764	8.681	8.681	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.028	0.002	28.352	0.253	0.253	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.007	25.592	-0.240	-0.240	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.042	0.022	22.712	0.233	0.233	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.949	0.981	20.176	12.208	12.208	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.024	0.012	17.780	0.493	0.493	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.964	-0.980	12.848	-16.532	-16.532	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.114	0.049	11.587	0.832	0.832	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.820	0.907	7.920	21.974	21.974	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.018	-0.014	5.890	0.113	0.113	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.856	-0.927	6.641	-22.770	-22.770	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.031	0.006	9.954	1.450	1.450	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.026	0.013	11.547	1.370	1.370	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.028	0.000	12.293	-1.753	-1.753	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.003	0.015	14.809	0.935	0.935	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.019	-0.009	17.413	-0.520	-0.520	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.011	-0.001	20.152	0.867	0.867	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.015	-0.011	23.182	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.016	-0.007	25.620	0.435	0.435	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.032	0.001	28.907	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.038	-0.020	30.328	0.132	0.132	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.866	-0.928	33.159	-8.262	-8.262	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.065	0.033	35.508	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.019	-0.002	37.823	0.136	0.136	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.015	-0.003	36.982	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.021	0.034	33.757	0.171	0.171	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.007	0.011	37.984	0.060	0.060	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.035	0.009	34.214	0.136	0.136	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.014	-0.002	35.529	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.039	0.005	27.489	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.693	-0.813	30.383	-9.854	-9.854	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.017	-0.003	30.069	-0.338	-0.338	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.007	29.055	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.021	-0.008	26.003	-0.264	-0.264	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.101	0.034	24.404	-0.950	-0.950	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.067	-0.024	23.994	-0.473	-0.473	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.006	-0.032	22.854	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.042	-0.047	18.084	-0.978	-0.978	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.010	-0.007	14.304	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.912	0.982	14.775	14.868	14.868	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.014	0.005	9.811	-1.254	-1.254	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.093	-0.029	9.737	-3.673	-3.673	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.057	0.045	11.021	1.493	1.493	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.897	0.952	9.636	18.596	18.596	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.038	0.007	8.427	2.074	2.074	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.022	0.003	8.726	-3.322	-3.322	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.915	0.924	7.036	32.475	32.475	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.912	-0.944	8.743	-21.001	-21.001	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.003	0.020	11.084	1.223	1.223	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.044	-0.019	9.907	-2.550	-2.550	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.755	-0.870	7.854	-29.856	-29.856	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.053	0.024	9.889	-1.226	-1.226	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.022	0.028	11.531	0.191	0.191	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.772	0.873	5.190	34.480	34.480	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.085	-0.051	8.604	-1.086	-1.086	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.008	-0.016	10.040	1.429	1.429	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.004	0.004	10.263	1.158	1.158	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.025	-0.011	9.730	1.745	1.745	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.058	-0.017	12.533	1.300	1.300	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.010	-0.001	15.273	1.551	1.551	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.053	-0.046	14.070	-0.275	-0.275	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.035	0.015	18.580	0.177	0.177	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.024	-0.001	19.879	0.008	0.008	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.866	-0.901	22.814	-10.663	-10.663	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.848	0.899	22.424	12.663	12.663	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.013	0.019	27.863	0.319	0.319	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.010	-0.002	29.883	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.005	-0.003	31.762	0.263	0.263	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.022	-0.010	32.710	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.849	-0.918	36.936	-7.957	-7.957	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.895	-0.961	39.608	-7.636	-7.636	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.019	-0.011	40.912	0.204	0.204	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.018	-0.010	39.122	0.026	0.026	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.016	0.000	35.850	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.015	-0.010	30.760	0.143	0.143	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.012	0.009	31.976	-0.266	-0.266	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.025	-0.022	27.947	0.085	0.085	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.050	-0.049	27.148	-0.250	-0.250	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.035	0.017	19.890	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.981	-0.981	21.321	-13.512	-13.512	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.029	-0.003	15.828	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.021	-0.018	16.247	-0.362	-0.362	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.011	0.010	9.730	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.007	-0.006	14.203	0.835	0.835	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.013	0.008	12.819	0.335	0.335	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.845	-0.921	9.575	-22.725	-22.725	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.042	-0.004	10.879	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.040	0.019	10.701	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.020	-0.015	14.542	0.988	0.988	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.004	-0.009	18.302	-0.577	-0.577	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.939	0.981	20.710	13.166	13.166	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.021	0.010	23.784	-0.248	-0.248	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.936	0.975	26.336	10.959	10.959	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.011	-0.002	29.566	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.000	-0.004	32.019	0.287	0.287	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.024	0.016	35.316	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.019	-0.030	36.966	0.159	0.159	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.011	0.000	40.058	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.070	0.060	35.723	0.085	0.085	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.022	0.024	41.880	0.178	0.178	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.014	0.007	44.587	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.008	-0.011	46.469	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.055	0.038	43.863	0.036	0.036	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.022	0.013	40.268	0.016	0.016	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.056	0.030	37.109	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.031	-0.013	39.321	-0.142	-0.142	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.073	-0.040	42.081	0.132	0.132	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.806	0.905	38.670	7.749	7.749	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.927	0.968	40.218	6.975	6.975	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.022	-0.028	35.021	0.097	0.097	0.000	0.000	0.000	0.000
136	A	138	CYS	0	-0.024	-0.010	34.795	0.102	0.102	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.033	-0.007	30.640	-0.205	-0.205	0.000	0.000	0.000	0.000
138	A	140	TRP	0	-0.039	-0.047	27.836	0.260	0.260	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.791	-0.876	28.836	-9.903	-9.903	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.106	-0.047	25.154	-0.373	-0.373	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.039	-0.044	24.497	0.272	0.272	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.065	-0.048	22.166	-0.489	-0.489	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.817	-0.901	21.202	-13.752	-13.752	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.015	-0.023	21.351	-0.563	-0.563	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.019	-0.011	17.069	0.246	0.246	0.000	0.000	0.000	0.000
146	A	148	ILE	0	0.013	-0.006	20.423	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.003	0.016	19.792	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.936	0.950	21.340	11.918	11.918	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.880	-0.941	23.549	-11.967	-11.967	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.029	-0.007	21.324	0.051	0.051	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.036	-0.023	19.994	-0.780	-0.780	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.023	-0.012	16.774	-0.346	-0.346	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.034	-0.015	20.790	0.619	0.619	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.028	-0.001	18.663	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.860	0.921	23.045	11.082	11.082	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.734	-0.847	24.971	-12.441	-12.441	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.056	-0.035	26.933	0.469	0.469	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.002	0.028	27.579	0.200	0.200	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.063	0.019	29.586	0.311	0.311	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.062	-0.027	31.787	-0.239	-0.239	0.000	0.000	0.000	0.000
161	A	163	MET	0	0.019	0.011	31.213	0.356	0.356	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.017	-0.007	35.456	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.021	-0.029	38.874	0.029	0.029	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.943	-0.968	40.950	-7.260	-7.260	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.033	-0.011	40.311	0.126	0.126	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.020	0.005	40.401	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	169	HIS	0	-0.059	-0.067	34.857	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.048	-0.010	36.994	0.222	0.222	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.000	-0.008	34.397	-0.372	-0.372	0.000	0.000	0.000	0.000
170	A	172	CYS	0	-0.065	-0.028	31.692	0.119	0.119	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.004	0.012	31.536	-0.197	-0.197	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.038	-0.013	24.872	0.169	0.169	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.879	-0.934	27.800	-10.092	-10.092	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.012	0.021	22.637	0.369	0.369	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.014	-0.003	24.209	-0.288	-0.288	0.000	0.000	0.000	0.000
176	A	178	TYR	-1	-0.765	-0.865	18.923	-15.846	-15.846	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.942	0.959	21.363	13.598	13.598	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.068	0.040	16.163	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.882	0.945	18.623	16.055	16.055	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.888	0.941	16.417	18.830	18.830	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.902	-0.943	17.790	-16.466	-16.466	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.033	-0.015	13.542	-1.241	-1.241	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.938	0.962	11.950	23.103	23.103	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.021	0.017	13.570	-1.377	-1.377	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.039	-0.003	14.140	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.885	-0.944	15.780	-14.600	-14.600	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.034	-0.014	18.435	-0.557	-0.557	0.000	0.000	0.000	0.000
188	A	190	HIS	0	-0.032	-0.013	15.802	-0.991	-0.991	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.002	0.010	19.077	0.547	0.547	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.009	-0.010	14.834	-0.591	-0.591	0.000	0.000	0.000	0.000
191	A	193	HIS	0	0.006	0.004	18.178	1.274	1.274	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.023	-0.012	18.788	-1.103	-1.103	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.904	0.940	20.554	12.759	12.759	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.001	0.021	21.094	-0.622	-0.622	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.843	-0.912	22.986	-11.470	-11.470	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.833	0.892	24.070	9.607	9.607	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.038	-0.004	21.998	0.232	0.232	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.018	-0.019	25.960	0.688	0.688	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.004	-0.016	28.548	-0.236	-0.236	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.031	-0.022	31.294	0.070	0.070	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.873	-0.937	33.725	-7.910	-7.910	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.813	-0.889	35.703	-8.149	-8.149	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.041	-0.035	34.978	0.124	0.124	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.822	0.916	33.543	7.925	7.925	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.012	-0.003	28.499	-0.308	-0.308	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.003	-0.007	27.288	0.213	0.213	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.863	-0.911	22.215	-12.436	-12.436	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.020	-0.020	22.430	0.799	0.799	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.019	0.015	16.782	-0.604	-0.604	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.897	-0.968	17.928	-15.158	-15.158	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.028	-0.021	16.391	-1.218	-1.218	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.008	0.004	14.806	0.670	0.670	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.051	-0.034	14.179	-1.837	-1.837	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.019	0.016	12.947	1.190	1.190	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.065	-0.062	14.697	-0.961	-0.961	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.060	0.039	16.391	0.545	0.545	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.015	0.026	19.397	0.132	0.132	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.002	0.000	22.465	0.110	0.110	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.030	-0.007	24.021	0.307	0.307	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.000	-0.013	26.572	-0.099	-0.099	0.000	0.000	0.000	0.000
221	A	223	SER	0	0.044	0.038	26.874	0.662	0.662	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.907	0.932	28.546	9.565	9.565	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.016	-0.018	30.172	0.269	0.269	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.024	0.002	26.888	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	HIS	0	-0.040	-0.010	24.910	-0.580	-0.580	0.000	0.000	0.000	0.000
226	A	228	ASN	-1	-0.804	-0.909	19.525	-13.267	-13.267	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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