FMO DATABASE

FMODB ID: N6JNQ

Calculation Name: 5LTP-B-Xray547

Preferred Name:

Target Type:

Ligand Name: {(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid | citrate anion | chloride ion

Ligand 3-letter code: CR2 | FLC | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5LTP

Chain ID: B

ChEMBL ID:

UniProt ID: A0A1S4

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	-2872664.438261
FMO2-HF: Nuclear repulsion	2781580.512193
FMO2-HF: Total energy	-91083.926068
FMO2-MP2: Total energy	-91346.007337

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(B:-3:GLU)

Summations of interaction energy for fragment #1(B:-3:GLU)

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.
-10.28	-8.097	-0.011	-0.928	-1.243	-0.001

Interaction energy analysis for fragmet #1(B:-3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.133 / q_NPA : -0.073

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	B	-1	ASN	0	-0.031	-0.014	3.845	-4.066	-1.998	-0.010	-0.921	-1.137	-0.001
4	B	0	MET	0	-0.028	-0.011	5.243	3.604	3.719	-0.001	-0.007	-0.106	0.000
5	B	1	ALA	0	0.004	0.013	9.021	-0.163	-0.163	0.000	0.000	0.000	0.000
6	B	2	SER	0	-0.082	-0.043	11.485	0.350	0.350	0.000	0.000	0.000	0.000
7	B	3	LEU	0	0.043	0.014	14.956	0.157	0.157	0.000	0.000	0.000	0.000
8	B	4	PRO	0	-0.040	-0.010	15.735	-0.119	-0.119	0.000	0.000	0.000	0.000
9	B	5	ALA	0	-0.008	-0.009	17.335	0.085	0.085	0.000	0.000	0.000	0.000
10	B	6	THR	0	-0.001	0.007	18.306	0.154	0.154	0.000	0.000	0.000	0.000
11	B	7	HIS	0	-0.018	0.027	16.042	-0.247	-0.247	0.000	0.000	0.000	0.000
12	B	8	GLU	-1	-0.795	-0.864	14.491	0.934	0.934	0.000	0.000	0.000	0.000
13	B	9	LEU	0	-0.024	-0.006	15.248	0.239	0.239	0.000	0.000	0.000	0.000
14	B	10	HIS	1	0.784	0.866	14.759	-3.471	-3.471	0.000	0.000	0.000	0.000
15	B	11	ILE	0	-0.013	-0.013	16.335	0.313	0.313	0.000	0.000	0.000	0.000
16	B	12	PHE	0	0.002	0.005	14.679	-0.233	-0.233	0.000	0.000	0.000	0.000
17	B	13	GLY	0	0.048	0.019	19.830	0.179	0.179	0.000	0.000	0.000	0.000
18	B	14	SER	0	-0.031	0.002	21.872	-0.110	-0.110	0.000	0.000	0.000	0.000
19	B	15	ILE	0	-0.005	0.004	25.463	0.029	0.029	0.000	0.000	0.000	0.000
20	B	16	ASN	0	-0.027	-0.041	28.467	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	17	GLY	0	-0.019	-0.003	28.418	-0.041	-0.041	0.000	0.000	0.000	0.000
22	B	18	VAL	0	0.016	0.014	29.335	0.023	0.023	0.000	0.000	0.000	0.000
23	B	19	ASP	-1	-0.903	-0.957	25.344	1.788	1.788	0.000	0.000	0.000	0.000
24	B	20	PHE	0	-0.048	-0.041	22.632	-0.117	-0.117	0.000	0.000	0.000	0.000
25	B	21	ASP	-1	-0.787	-0.868	20.225	2.435	2.435	0.000	0.000	0.000	0.000
26	B	22	MET	0	-0.014	0.003	21.596	-0.199	-0.199	0.000	0.000	0.000	0.000
27	B	23	VAL	0	0.031	0.014	18.671	0.246	0.246	0.000	0.000	0.000	0.000
28	B	24	GLY	0	-0.007	0.000	19.679	-0.173	-0.173	0.000	0.000	0.000	0.000
29	B	25	GLN	0	0.021	0.001	17.165	-0.027	-0.027	0.000	0.000	0.000	0.000
30	B	26	GLY	0	0.047	0.009	20.121	0.023	0.023	0.000	0.000	0.000	0.000
31	B	27	THR	0	-0.054	-0.015	20.825	-0.135	-0.135	0.000	0.000	0.000	0.000
32	B	28	GLY	0	0.082	0.023	22.408	0.135	0.135	0.000	0.000	0.000	0.000
33	B	29	ASN	0	-0.013	-0.007	22.904	-0.226	-0.226	0.000	0.000	0.000	0.000
34	B	30	PRO	0	-0.005	-0.001	20.370	0.080	0.080	0.000	0.000	0.000	0.000
35	B	31	ASN	0	-0.023	-0.019	22.381	-0.078	-0.078	0.000	0.000	0.000	0.000
36	B	32	ASP	-1	-0.868	-0.929	25.857	-0.200	-0.200	0.000	0.000	0.000	0.000
37	B	33	GLY	0	0.011	0.007	23.721	0.063	0.063	0.000	0.000	0.000	0.000
38	B	34	TYR	0	-0.146	-0.092	24.793	0.132	0.132	0.000	0.000	0.000	0.000
39	B	35	GLU	-1	-0.823	-0.924	20.997	0.450	0.450	0.000	0.000	0.000	0.000
40	B	36	GLU	-1	-0.817	-0.888	24.043	0.184	0.184	0.000	0.000	0.000	0.000
41	B	37	LEU	0	-0.031	-0.021	20.528	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	38	ASN	0	-0.047	-0.031	23.894	0.047	0.047	0.000	0.000	0.000	0.000
43	B	39	LEU	0	-0.011	-0.005	20.990	0.093	0.093	0.000	0.000	0.000	0.000
44	B	40	LYS	1	0.866	0.923	24.393	-0.688	-0.688	0.000	0.000	0.000	0.000
45	B	41	SER	0	-0.020	-0.023	24.724	0.173	0.173	0.000	0.000	0.000	0.000
46	B	42	THR	0	-0.046	-0.054	22.420	-0.115	-0.115	0.000	0.000	0.000	0.000
47	B	43	LYS	1	0.905	0.955	24.698	-1.556	-1.556	0.000	0.000	0.000	0.000
48	B	44	GLY	0	0.024	0.030	28.206	-0.048	-0.048	0.000	0.000	0.000	0.000
49	B	45	ASP	-1	-0.811	-0.895	30.841	0.711	0.711	0.000	0.000	0.000	0.000
50	B	46	LEU	0	-0.002	-0.001	27.801	0.048	0.048	0.000	0.000	0.000	0.000
51	B	47	GLN	0	-0.073	-0.044	31.789	-0.090	-0.090	0.000	0.000	0.000	0.000
52	B	48	PHE	0	-0.006	-0.006	27.358	0.001	0.001	0.000	0.000	0.000	0.000
53	B	49	SER	0	0.022	0.006	32.621	0.003	0.003	0.000	0.000	0.000	0.000
54	B	50	PRO	0	0.002	0.005	29.999	0.053	0.053	0.000	0.000	0.000	0.000
55	B	51	TRP	0	0.039	0.030	29.437	0.023	0.023	0.000	0.000	0.000	0.000
56	B	52	ILE	0	-0.004	0.006	28.163	0.053	0.053	0.000	0.000	0.000	0.000
57	B	53	LEU	0	-0.013	-0.015	24.356	0.109	0.109	0.000	0.000	0.000	0.000
58	B	54	VAL	0	-0.004	0.029	24.854	0.042	0.042	0.000	0.000	0.000	0.000
59	B	55	PRO	0	-0.043	-0.001	26.160	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	56	HIS	0	0.030	-0.016	21.362	0.100	0.100	0.000	0.000	0.000	0.000
61	B	57	ILE	0	-0.022	0.021	20.407	0.167	0.167	0.000	0.000	0.000	0.000
62	B	59	TYR	-1	-0.839	-0.915	20.570	0.660	0.660	0.000	0.000	0.000	0.000
63	B	61	PHE	0	-0.011	-0.023	13.797	0.304	0.304	0.000	0.000	0.000	0.000
64	B	62	HIS	0	0.006	-0.006	17.779	-0.211	-0.211	0.000	0.000	0.000	0.000
65	B	63	GLN	0	0.059	0.019	11.982	-0.149	-0.149	0.000	0.000	0.000	0.000
66	B	64	TYR	0	-0.027	-0.037	16.593	-0.351	-0.351	0.000	0.000	0.000	0.000
67	B	65	LEU	0	-0.059	-0.021	20.023	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	66	PRO	0	0.027	0.048	21.430	-0.070	-0.070	0.000	0.000	0.000	0.000
69	B	67	TYR	0	-0.048	-0.071	22.814	0.159	0.159	0.000	0.000	0.000	0.000
70	B	68	PRO	0	-0.061	-0.038	25.622	-0.040	-0.040	0.000	0.000	0.000	0.000
71	B	69	ASP	-1	-0.863	-0.921	28.412	-0.422	-0.422	0.000	0.000	0.000	0.000
72	B	70	GLY	0	-0.008	-0.004	25.560	-0.088	-0.088	0.000	0.000	0.000	0.000
73	B	71	MET	0	-0.003	0.012	18.541	0.041	0.041	0.000	0.000	0.000	0.000
74	B	72	SER	0	0.001	0.012	19.651	0.040	0.040	0.000	0.000	0.000	0.000
75	B	73	PRO	0	0.004	-0.008	17.941	-0.181	-0.181	0.000	0.000	0.000	0.000
76	B	74	PHE	0	-0.024	-0.017	15.215	-0.141	-0.141	0.000	0.000	0.000	0.000
77	B	75	GLN	0	0.047	0.023	14.537	-0.181	-0.181	0.000	0.000	0.000	0.000
78	B	76	ALA	0	0.001	0.001	15.248	-0.370	-0.370	0.000	0.000	0.000	0.000
79	B	77	ALA	0	0.005	0.008	11.625	-0.486	-0.486	0.000	0.000	0.000	0.000
80	B	78	MET	0	-0.022	0.013	10.511	-0.132	-0.132	0.000	0.000	0.000	0.000
81	B	79	VAL	0	-0.017	-0.012	11.237	-0.904	-0.904	0.000	0.000	0.000	0.000
82	B	80	ASP	-1	-0.779	-0.872	11.547	-4.575	-4.575	0.000	0.000	0.000	0.000
83	B	81	GLY	0	0.022	0.016	7.986	-1.190	-1.190	0.000	0.000	0.000	0.000
84	B	82	SER	0	-0.141	-0.091	6.898	0.317	0.317	0.000	0.000	0.000	0.000
85	B	83	GLY	0	0.029	0.017	7.894	1.712	1.712	0.000	0.000	0.000	0.000
86	B	84	TYR	0	-0.023	-0.022	8.906	0.011	0.011	0.000	0.000	0.000	0.000
87	B	85	GLN	0	-0.017	-0.003	6.893	-0.152	-0.152	0.000	0.000	0.000	0.000
88	B	86	VAL	0	-0.015	-0.009	11.376	-0.771	-0.771	0.000	0.000	0.000	0.000
89	B	87	HIS	0	-0.008	-0.005	14.816	0.238	0.238	0.000	0.000	0.000	0.000
90	B	88	ARG	1	0.862	0.926	17.428	-1.682	-1.682	0.000	0.000	0.000	0.000
91	B	89	THR	0	0.011	0.013	21.000	0.058	0.058	0.000	0.000	0.000	0.000
92	B	90	MET	0	-0.026	-0.011	24.202	-0.074	-0.074	0.000	0.000	0.000	0.000
93	B	91	GLN	0	-0.007	0.014	27.404	0.104	0.104	0.000	0.000	0.000	0.000
94	B	92	PHE	0	0.004	-0.021	29.419	-0.052	-0.052	0.000	0.000	0.000	0.000
95	B	93	GLU	-1	-0.849	-0.923	33.963	0.529	0.529	0.000	0.000	0.000	0.000
96	B	94	ASP	-1	-0.804	-0.879	36.057	0.740	0.740	0.000	0.000	0.000	0.000
97	B	95	GLY	0	0.015	-0.014	36.371	0.013	0.013	0.000	0.000	0.000	0.000
98	B	96	ALA	0	-0.043	0.003	32.454	0.050	0.050	0.000	0.000	0.000	0.000
99	B	97	SER	0	-0.002	-0.002	28.594	0.013	0.013	0.000	0.000	0.000	0.000
100	B	98	LEU	0	-0.012	-0.011	24.044	0.035	0.035	0.000	0.000	0.000	0.000
101	B	99	THR	0	-0.030	-0.019	20.246	-0.035	-0.035	0.000	0.000	0.000	0.000
102	B	100	VAL	0	0.011	0.002	18.016	0.028	0.028	0.000	0.000	0.000	0.000
103	B	101	ASN	0	-0.021	0.007	14.390	-0.192	-0.192	0.000	0.000	0.000	0.000
104	B	102	TYR	0	0.029	-0.018	13.571	0.087	0.087	0.000	0.000	0.000	0.000
105	B	103	ARG	1	0.851	0.920	7.900	-6.578	-6.578	0.000	0.000	0.000	0.000
106	B	104	TYR	0	0.009	0.011	8.595	-0.607	-0.607	0.000	0.000	0.000	0.000
107	B	105	THR	0	0.000	0.012	4.966	1.099	1.099	0.000	0.000	0.000	0.000
108	B	106	TYR	0	0.040	0.004	6.928	0.572	0.572	0.000	0.000	0.000	0.000
109	B	107	GLU	-1	-0.902	-0.944	8.093	-4.192	-4.192	0.000	0.000	0.000	0.000
110	B	108	GLY	0	0.034	0.025	10.571	0.731	0.731	0.000	0.000	0.000	0.000
111	B	109	SER	0	0.022	0.004	13.363	0.058	0.058	0.000	0.000	0.000	0.000
112	B	110	HIS	1	0.835	0.890	13.251	0.609	0.609	0.000	0.000	0.000	0.000
113	B	111	ILE	0	0.010	-0.004	11.299	-0.326	-0.326	0.000	0.000	0.000	0.000
114	B	112	LYS	1	0.907	0.938	10.075	-1.039	-1.039	0.000	0.000	0.000	0.000
115	B	113	GLY	0	-0.010	-0.009	10.338	0.634	0.634	0.000	0.000	0.000	0.000
116	B	114	GLU	-1	-0.821	-0.885	10.603	4.159	4.159	0.000	0.000	0.000	0.000
117	B	115	ALA	0	-0.005	-0.016	12.933	0.232	0.232	0.000	0.000	0.000	0.000
118	B	116	GLN	0	0.010	0.020	15.632	0.104	0.104	0.000	0.000	0.000	0.000
119	B	117	VAL	0	-0.009	-0.018	17.174	-0.080	-0.080	0.000	0.000	0.000	0.000
120	B	118	LYS	1	0.934	0.965	20.815	-1.910	-1.910	0.000	0.000	0.000	0.000
121	B	119	GLY	0	0.019	0.018	23.548	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	120	THR	0	-0.051	-0.028	27.134	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	121	GLY	0	0.079	0.030	30.278	-0.023	-0.023	0.000	0.000	0.000	0.000
124	B	122	PHE	0	0.011	0.011	29.552	-0.044	-0.044	0.000	0.000	0.000	0.000
125	B	123	PRO	0	0.031	0.024	35.000	0.011	0.011	0.000	0.000	0.000	0.000
126	B	124	ALA	0	-0.007	-0.007	38.150	0.009	0.009	0.000	0.000	0.000	0.000
127	B	125	ASP	-1	-0.874	-0.941	39.441	0.590	0.590	0.000	0.000	0.000	0.000
128	B	126	GLY	0	0.030	0.018	39.117	-0.028	-0.028	0.000	0.000	0.000	0.000
129	B	127	PRO	0	-0.038	-0.027	37.615	0.009	0.009	0.000	0.000	0.000	0.000
130	B	128	VAL	0	0.019	0.009	32.181	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	129	MET	0	0.005	0.011	32.423	0.026	0.026	0.000	0.000	0.000	0.000
132	B	130	THR	0	-0.007	0.006	36.499	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	131	ASN	0	-0.041	-0.022	35.825	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	132	SER	0	0.015	0.017	37.802	-0.041	-0.041	0.000	0.000	0.000	0.000
135	B	133	LEU	0	-0.063	-0.029	33.558	-0.036	-0.036	0.000	0.000	0.000	0.000
136	B	134	THR	0	-0.054	-0.035	37.290	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	135	ALA	0	0.027	0.011	36.070	-0.017	-0.017	0.000	0.000	0.000	0.000
138	B	136	ALA	0	0.006	0.011	32.464	0.026	0.026	0.000	0.000	0.000	0.000
139	B	137	ASP	-1	-0.833	-0.883	34.443	0.361	0.361	0.000	0.000	0.000	0.000
140	B	138	TRP	0	-0.025	-0.007	33.205	0.024	0.024	0.000	0.000	0.000	0.000
141	B	139	CYS	0	-0.046	-0.021	30.435	0.014	0.014	0.000	0.000	0.000	0.000
142	B	140	ARG	1	0.936	0.983	31.229	-0.287	-0.287	0.000	0.000	0.000	0.000
143	B	141	SER	0	-0.013	-0.007	26.686	0.035	0.035	0.000	0.000	0.000	0.000
144	B	142	LYS	1	0.959	0.989	28.705	-0.414	-0.414	0.000	0.000	0.000	0.000
145	B	143	LYS	0	-0.004	0.018	22.320	0.122	0.122	0.000	0.000	0.000	0.000
146	B	144	THR	0	0.007	-0.008	25.323	-0.064	-0.064	0.000	0.000	0.000	0.000
147	B	145	TYR	0	0.045	0.025	21.674	0.096	0.096	0.000	0.000	0.000	0.000
148	B	146	PRO	0	-0.031	-0.009	22.901	-0.067	-0.067	0.000	0.000	0.000	0.000
149	B	147	ASN	0	0.010	0.006	20.185	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	148	ASP	-1	-0.813	-0.919	19.479	-0.042	-0.042	0.000	0.000	0.000	0.000
151	B	149	LYS	1	0.947	0.992	13.995	-0.376	-0.376	0.000	0.000	0.000	0.000
152	B	150	THR	0	-0.015	-0.010	16.532	0.366	0.366	0.000	0.000	0.000	0.000
153	B	151	ILE	0	0.009	0.004	18.884	-0.188	-0.188	0.000	0.000	0.000	0.000
154	B	152	ILE	0	-0.039	-0.015	20.486	0.220	0.220	0.000	0.000	0.000	0.000
155	B	153	SER	0	0.035	0.015	22.717	-0.166	-0.166	0.000	0.000	0.000	0.000
156	B	154	THR	0	-0.043	-0.025	24.351	0.098	0.098	0.000	0.000	0.000	0.000
157	B	155	PHE	0	0.024	0.001	24.883	-0.090	-0.090	0.000	0.000	0.000	0.000
158	B	156	LYS	1	0.955	0.982	29.949	-0.410	-0.410	0.000	0.000	0.000	0.000
159	B	157	TRP	0	0.057	0.013	29.389	-0.029	-0.029	0.000	0.000	0.000	0.000
160	B	158	SER	0	-0.035	-0.041	32.829	0.013	0.013	0.000	0.000	0.000	0.000
161	B	159	TYR	0	0.015	-0.008	29.689	0.000	0.000	0.000	0.000	0.000	0.000
162	B	160	THR	0	0.003	0.007	36.431	-0.026	-0.026	0.000	0.000	0.000	0.000
163	B	161	THR	0	-0.017	-0.019	39.249	0.020	0.020	0.000	0.000	0.000	0.000
164	B	162	GLY	0	0.037	0.009	41.135	-0.027	-0.027	0.000	0.000	0.000	0.000
165	B	163	ASN	0	-0.039	-0.012	43.586	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	164	GLY	0	0.040	0.025	44.978	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	165	LYS	1	0.927	0.969	43.778	-0.464	-0.464	0.000	0.000	0.000	0.000
168	B	166	ARG	1	0.824	0.916	39.967	-0.363	-0.363	0.000	0.000	0.000	0.000
169	B	167	TYR	0	-0.050	-0.036	34.390	0.004	0.004	0.000	0.000	0.000	0.000
170	B	168	ARG	1	0.937	0.947	36.353	-0.431	-0.431	0.000	0.000	0.000	0.000
171	B	169	SER	0	0.008	0.002	31.646	0.047	0.047	0.000	0.000	0.000	0.000
172	B	170	THR	0	-0.070	-0.038	31.577	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	171	ALA	0	0.052	0.031	26.139	0.078	0.078	0.000	0.000	0.000	0.000
174	B	172	ARG	1	0.961	0.979	24.251	-1.128	-1.128	0.000	0.000	0.000	0.000
175	B	173	THR	0	0.000	0.009	19.674	0.156	0.156	0.000	0.000	0.000	0.000
176	B	174	THR	0	-0.019	-0.007	18.153	-0.251	-0.251	0.000	0.000	0.000	0.000
177	B	175	TYR	0	0.002	-0.001	15.906	0.270	0.270	0.000	0.000	0.000	0.000
178	B	176	THR	0	-0.001	-0.005	13.392	-0.292	-0.292	0.000	0.000	0.000	0.000
179	B	177	PHE	0	0.013	-0.004	12.145	0.614	0.614	0.000	0.000	0.000	0.000
180	B	178	ALA	0	0.032	0.025	8.821	0.152	0.152	0.000	0.000	0.000	0.000
181	B	179	LYS	1	0.854	0.909	10.379	4.229	4.229	0.000	0.000	0.000	0.000
182	B	180	PRO	0	-0.048	-0.023	12.885	0.265	0.265	0.000	0.000	0.000	0.000
183	B	181	MET	0	-0.014	0.009	16.659	-0.282	-0.282	0.000	0.000	0.000	0.000
184	B	182	ALA	0	0.024	0.012	18.335	0.012	0.012	0.000	0.000	0.000	0.000
185	B	183	ALA	0	0.022	-0.009	21.048	0.139	0.139	0.000	0.000	0.000	0.000
186	B	184	ASN	0	-0.016	-0.003	24.396	0.111	0.111	0.000	0.000	0.000	0.000
187	B	185	TYR	0	0.041	-0.003	19.850	0.052	0.052	0.000	0.000	0.000	0.000
188	B	186	LEU	0	-0.017	-0.001	22.087	0.086	0.086	0.000	0.000	0.000	0.000
189	B	187	LYS	1	0.941	0.974	25.782	0.443	0.443	0.000	0.000	0.000	0.000
190	B	188	ASN	0	-0.027	-0.003	27.844	0.033	0.033	0.000	0.000	0.000	0.000
191	B	189	GLN	0	-0.025	-0.003	26.916	0.112	0.112	0.000	0.000	0.000	0.000
192	B	190	PRO	0	0.011	0.000	29.286	0.006	0.006	0.000	0.000	0.000	0.000
193	B	191	MET	0	0.012	0.018	25.938	-0.050	-0.050	0.000	0.000	0.000	0.000
194	B	192	TYR	0	-0.108	-0.080	27.814	0.120	0.120	0.000	0.000	0.000	0.000
195	B	193	VAL	0	-0.006	-0.015	24.984	-0.055	-0.055	0.000	0.000	0.000	0.000
196	B	194	PHE	0	-0.034	-0.002	28.381	0.068	0.068	0.000	0.000	0.000	0.000
197	B	195	ARG	1	0.884	0.927	23.239	-0.484	-0.484	0.000	0.000	0.000	0.000
198	B	196	LYS	1	0.955	0.981	29.616	-0.114	-0.114	0.000	0.000	0.000	0.000
199	B	197	THR	0	0.015	0.003	27.594	-0.021	-0.021	0.000	0.000	0.000	0.000
200	B	198	GLU	-1	-0.886	-0.942	30.308	0.235	0.235	0.000	0.000	0.000	0.000
201	B	199	LEU	0	-0.006	0.005	28.841	0.024	0.024	0.000	0.000	0.000	0.000
202	B	200	LYS	1	0.853	0.929	31.723	-0.354	-0.354	0.000	0.000	0.000	0.000
203	B	201	HIS	0	-0.013	-0.016	31.941	0.020	0.020	0.000	0.000	0.000	0.000
204	B	202	SER	0	0.051	0.038	33.184	-0.023	-0.023	0.000	0.000	0.000	0.000
205	B	203	LYS	1	0.899	0.925	33.852	-0.597	-0.597	0.000	0.000	0.000	0.000
206	B	204	THR	0	-0.005	0.004	31.170	0.043	0.043	0.000	0.000	0.000	0.000
207	B	205	GLU	-1	-0.821	-0.900	28.991	0.606	0.606	0.000	0.000	0.000	0.000
208	B	206	LEU	0	-0.034	-0.014	25.712	-0.041	-0.041	0.000	0.000	0.000	0.000
209	B	207	ASN	0	0.010	0.016	27.946	0.015	0.015	0.000	0.000	0.000	0.000
210	B	208	PHE	0	0.026	0.001	24.239	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	209	LYS	1	0.875	0.954	27.232	-0.245	-0.245	0.000	0.000	0.000	0.000
212	B	210	GLU	0	0.013	0.001	24.374	0.024	0.024	0.000	0.000	0.000	0.000
213	B	211	TRP	0	0.006	0.002	27.330	-0.060	-0.060	0.000	0.000	0.000	0.000
214	B	212	GLN	0	0.012	0.000	22.187	0.099	0.099	0.000	0.000	0.000	0.000
215	B	213	LYS	1	0.981	0.997	27.667	0.108	0.108	0.000	0.000	0.000	0.000
216	B	214	ALA	0	0.026	0.017	26.277	0.055	0.055	0.000	0.000	0.000	0.000
217	B	215	PHE	0	-0.055	-0.043	28.413	-0.031	-0.031	0.000	0.000	0.000	0.000
218	B	216	THR	0	0.082	0.035	30.992	0.030	0.030	0.000	0.000	0.000	0.000
219	B	217	ASP	-1	-0.858	-0.919	32.776	0.146	0.146	0.000	0.000	0.000	0.000
220	B	218	VAL	0	-0.011	-0.007	35.572	-0.031	-0.031	0.000	0.000	0.000	0.000
221	B	219	MET	0	-0.059	-0.022	38.923	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	220	GLY	0	-0.012	0.002	39.543	0.023	0.023	0.000	0.000	0.000	0.000
223	B	221	MET	0	-0.080	-0.052	40.320	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	222	ASP	-1	-0.956	-0.979	39.992	0.034	0.034	0.000	0.000	0.000	0.000
225	B	223	GLU	-1	-0.884	-0.937	37.527	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	224	LEU	-1	-0.981	-0.979	41.705	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:GLU)