FMO DATABASE

FMODB ID: 49MLN

Calculation Name: 4NDK-A-Xray372

Preferred Name:

Target Type:

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

Ligand 3-letter code: CR2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NDK

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3802281.170324
FMO2-HF: Nuclear repulsion	3692838.765159
FMO2-HF: Total energy	-109442.405165
FMO2-MP2: Total energy	-109765.591994

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:8:GLN)

Summations of interaction energy for fragment #1(A:8:GLN)

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.
-36.636	-35.218	7.714	-3.764	-5.367	0.03

Interaction energy analysis for fragmet #1(A:8:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.025

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	10	LYS	1	0.969	0.993	1.962	-33.972	-34.134	7.283	-3.209	-3.911	0.034
4	A	11	ALA	0	0.064	0.029	3.961	-0.928	-0.706	-0.001	-0.024	-0.196	0.000
5	A	12	LEU	0	-0.027	-0.009	4.822	-0.377	-0.377	0.000	0.000	0.000	0.000
6	A	13	ASP	-1	-0.844	-0.924	6.880	0.999	0.999	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.004	0.013	8.750	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.002	-0.011	8.910	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	16	PHE	0	-0.012	-0.016	10.581	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.051	-0.032	12.765	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	18	PHE	0	-0.035	-0.026	12.374	0.001	0.001	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.785	-0.868	14.866	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.944	0.973	14.865	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.866	0.915	16.919	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.064	-0.010	13.068	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	23	THR	0	0.018	-0.007	16.715	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.023	-0.003	17.131	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.841	-0.910	17.036	-0.256	-0.256	0.000	0.000	0.000	0.000
19	A	26	TRP	0	-0.001	-0.003	12.222	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.839	0.889	12.790	0.453	0.453	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.920	0.939	12.079	0.296	0.296	0.000	0.000	0.000	0.000
22	A	29	TYR	0	0.000	0.017	10.991	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.007	-0.009	8.201	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.106	-0.069	7.667	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	32	GLN	0	0.020	-0.009	8.621	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.911	0.987	7.632	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.047	-0.033	3.170	-0.377	0.032	0.019	-0.105	-0.323	-0.001
28	A	35	GLY	0	-0.021	0.014	4.158	-1.341	-1.133	-0.001	-0.034	-0.173	0.000
29	A	36	LEU	0	-0.047	-0.028	2.623	-0.744	-0.003	0.414	-0.392	-0.764	-0.003
30	A	37	ASN	0	0.058	0.045	6.621	0.440	0.440	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.704	-0.853	9.939	-0.634	-0.634	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.847	-0.919	12.531	-0.683	-0.683	0.000	0.000	0.000	0.000
33	A	40	GLN	0	-0.094	-0.056	7.431	-0.286	-0.286	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.009	0.014	8.003	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.738	-0.851	10.113	-0.347	-0.347	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.915	0.951	11.232	1.344	1.344	0.000	0.000	0.000	0.000
37	A	44	TRP	0	-0.082	-0.040	7.555	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.042	0.015	10.078	0.120	0.120	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.912	0.948	13.634	0.548	0.548	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.929	0.971	9.972	0.862	0.862	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.902	0.951	11.577	-0.268	-0.268	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.824	-0.925	15.600	0.005	0.005	0.000	0.000	0.000	0.000
43	A	50	GLN	0	-0.008	0.008	18.651	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.011	-0.006	14.311	0.055	0.055	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.010	0.005	17.518	0.039	0.039	0.000	0.000	0.000	0.000
46	A	53	MET	0	-0.010	0.010	21.320	0.014	0.014	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.011	-0.005	22.690	0.007	0.007	0.000	0.000	0.000	0.000
48	A	55	SER	0	-0.031	-0.025	21.828	0.018	0.018	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.907	0.958	24.474	0.025	0.025	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.014	0.012	27.006	0.004	0.004	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.832	-0.926	26.372	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.956	-0.959	28.314	0.105	0.105	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.048	-0.028	30.214	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	PHE	0	-0.035	-0.029	32.611	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.017	-0.004	31.817	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.042	-0.011	34.418	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.038	-0.018	37.880	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	VAL	0	0.024	0.015	38.017	0.005	0.005	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.020	0.016	41.218	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.011	-0.014	43.371	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.018	0.007	45.807	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.062	-0.033	47.203	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.871	-0.938	49.479	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.041	-0.016	50.816	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.915	-0.959	53.110	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.022	0.010	55.055	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	74	ASP	-1	-0.802	-0.896	57.465	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.022	0.015	59.098	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.014	-0.014	61.416	0.000	0.000	0.000	0.000	0.000	0.000
70	A	77	GLY	0	-0.027	-0.003	63.363	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.055	-0.028	64.616	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.845	0.910	61.387	0.023	0.023	0.000	0.000	0.000	0.000
73	A	80	PHE	0	-0.032	-0.027	57.525	0.001	0.001	0.000	0.000	0.000	0.000
74	A	81	SER	0	0.043	0.028	57.879	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.057	-0.032	54.905	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.043	0.046	54.090	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.017	-0.035	52.421	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.948	-0.956	50.105	0.007	0.007	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.003	-0.014	48.975	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.886	-0.936	44.639	0.010	0.010	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.029	-0.002	41.785	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.832	-0.921	38.599	0.011	0.011	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.043	0.014	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.021	-0.008	34.170	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.081	-0.053	35.851	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.052	-0.010	37.977	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.847	0.931	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.047	0.037	42.386	0.004	0.004	0.000	0.000	0.000	0.000
89	A	96	THR	0	-0.015	-0.016	44.642	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.017	0.014	47.405	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.813	0.893	50.466	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.004	0.000	51.454	0.001	0.001	0.000	0.000	0.000	0.000
93	A	100	ILE	0	0.013	-0.011	55.312	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	CYS	0	-0.037	-0.009	58.455	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.027	-0.018	59.268	0.001	0.001	0.000	0.000	0.000	0.000
96	A	103	THR	0	0.043	0.024	61.792	0.001	0.001	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.014	-0.003	64.145	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.873	0.947	65.262	0.020	0.020	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.010	0.016	59.542	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	PRO	0	-0.003	0.000	62.392	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.062	0.028	59.145	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	PRO	0	0.010	0.011	60.819	0.002	0.002	0.000	0.000	0.000	0.000
103	A	110	PHE	0	0.073	0.029	56.802	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	PRO	0	0.058	0.026	55.894	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.069	-0.028	55.043	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.004	0.000	54.022	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	114	VAL	0	0.027	0.023	50.398	0.000	0.000	0.000	0.000	0.000	0.000
108	A	115	THR	0	-0.039	-0.027	48.184	0.001	0.001	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.044	-0.014	47.675	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.016	0.018	48.201	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	CR2	1	0.176	0.377	43.421	0.042	0.042	0.000	0.000	0.000	0.000
112	A	121	LEU	-1	-0.125	-0.293	42.124	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	122	GLN	0	0.014	-0.053	39.196	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	123	CYS	0	-0.030	-0.003	36.293	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.037	0.007	36.354	0.003	0.003	0.000	0.000	0.000	0.000
116	A	125	ALA	0	-0.020	0.003	36.257	0.002	0.002	0.000	0.000	0.000	0.000
117	A	126	ARG	1	0.968	0.991	33.707	0.058	0.058	0.000	0.000	0.000	0.000
118	A	127	TYR	0	-0.008	-0.041	30.446	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	128	PRO	0	-0.019	-0.019	30.461	0.008	0.008	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.799	-0.895	25.850	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	130	HIS	0	-0.032	-0.020	24.860	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	MET	0	-0.063	-0.030	25.319	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.865	0.923	25.757	0.039	0.039	0.000	0.000	0.000	0.000
124	A	133	GLN	0	-0.025	-0.010	22.872	0.030	0.030	0.000	0.000	0.000	0.000
125	A	134	HIS	0	-0.020	-0.017	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.780	-0.874	28.334	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	136	PHE	0	0.012	0.001	30.133	0.007	0.007	0.000	0.000	0.000	0.000
128	A	137	PHE	0	0.008	0.017	31.383	0.006	0.006	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.844	0.910	31.207	0.055	0.055	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.085	-0.042	27.685	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.011	-0.004	29.373	0.002	0.002	0.000	0.000	0.000	0.000
132	A	141	MET	0	-0.040	0.048	32.004	0.009	0.009	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.003	-0.018	30.965	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.871	-0.957	31.609	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.052	0.003	34.647	0.000	0.000	0.000	0.000	0.000	0.000
136	A	145	TYR	0	-0.059	-0.045	35.461	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.022	0.010	37.496	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.021	-0.009	39.958	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.911	-0.949	42.214	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.817	0.860	43.824	0.057	0.057	0.000	0.000	0.000	0.000
141	A	150	THR	0	-0.043	-0.009	47.130	0.004	0.004	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.027	-0.022	50.143	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.007	0.005	51.214	0.003	0.003	0.000	0.000	0.000	0.000
144	A	153	PHE	0	0.004	0.004	55.206	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.852	0.915	58.080	0.054	0.054	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.832	-0.906	59.691	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.796	-0.894	61.633	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.071	0.059	60.798	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.078	-0.042	55.427	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.045	-0.007	53.743	0.002	0.002	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.889	0.949	51.511	0.052	0.052	0.000	0.000	0.000	0.000
152	A	161	THR	0	-0.013	-0.016	49.007	0.002	0.002	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.867	0.944	43.371	0.036	0.036	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.008	0.011	44.800	0.004	0.004	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.787	-0.876	42.004	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	165	VAL	0	-0.008	-0.003	40.068	0.005	0.005	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.868	0.926	38.413	0.009	0.009	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.017	0.017	35.836	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.917	-0.948	39.133	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.007	-0.010	39.917	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.883	-0.953	39.160	0.049	0.049	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.079	-0.035	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.029	0.000	38.690	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	173	VAL	0	0.023	0.005	41.894	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.020	-0.015	43.188	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.860	0.929	45.554	0.025	0.025	0.000	0.000	0.000	0.000
167	A	176	ILE	0	-0.042	-0.037	47.081	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.801	-0.874	49.120	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.024	-0.027	51.326	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.849	0.912	53.835	0.035	0.035	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.001	-0.018	55.838	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.052	-0.023	58.389	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	ASP	-1	-0.886	-0.957	60.850	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.035	-0.014	58.545	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.881	0.935	64.257	0.041	0.041	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.808	-0.906	67.440	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.917	-0.942	69.568	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.007	-0.009	66.890	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.029	-0.044	63.693	0.003	0.003	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.003	0.001	60.459	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.003	-0.004	63.583	0.001	0.001	0.000	0.000	0.000	0.000
182	A	191	GLY	0	0.030	0.031	66.097	0.002	0.002	0.000	0.000	0.000	0.000
183	A	192	HIS	0	-0.149	-0.076	64.460	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.920	0.966	65.819	0.031	0.031	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.065	-0.025	59.928	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.757	-0.857	61.427	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.065	-0.055	58.751	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	197	ASN	0	-0.108	-0.080	57.530	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	TYR	0	0.030	-0.005	50.244	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.037	0.010	52.689	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	SER	0	0.013	-0.019	47.611	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	HIS	0	-0.013	-0.010	47.067	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	ASN	0	0.015	0.015	42.181	0.004	0.004	0.000	0.000	0.000	0.000
194	A	203	VAL	0	-0.015	0.000	41.140	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	TYR	0	0.021	-0.003	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	205	ILE	0	0.007	0.015	34.940	0.003	0.003	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.007	0.000	34.571	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.059	0.023	31.202	0.008	0.008	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.917	-0.989	33.169	-0.137	-0.137	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.996	0.976	29.031	0.223	0.223	0.000	0.000	0.000	0.000
201	A	210	GLN	0	-0.022	0.008	31.417	0.006	0.006	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.915	0.965	33.766	0.116	0.116	0.000	0.000	0.000	0.000
203	A	212	ASN	0	-0.026	-0.013	28.635	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.120	0.050	31.503	0.008	0.008	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.080	0.005	33.122	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.886	0.938	35.414	0.153	0.153	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.003	0.004	38.652	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.036	-0.016	41.299	0.007	0.007	0.000	0.000	0.000	0.000
209	A	218	PHE	0	0.007	0.005	44.340	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.857	0.919	46.729	0.081	0.081	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.009	0.011	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.911	0.955	52.022	0.056	0.056	0.000	0.000	0.000	0.000
213	A	222	HIS	0	0.025	0.010	54.774	0.002	0.002	0.000	0.000	0.000	0.000
214	A	223	ASN	0	-0.001	-0.007	57.812	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	ILE	0	-0.045	-0.021	60.726	0.001	0.001	0.000	0.000	0.000	0.000
216	A	225	GLU	-1	-0.916	-0.969	64.045	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.924	-0.950	66.740	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	227	GLY	0	-0.022	0.004	65.568	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.004	0.000	64.256	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.064	-0.039	58.817	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	GLN	0	0.002	0.016	59.308	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.049	-0.034	54.456	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.051	0.024	54.054	0.002	0.002	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.818	-0.876	50.661	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	234	HIS	0	0.019	0.025	47.755	0.005	0.005	0.000	0.000	0.000	0.000
226	A	235	TYR	0	-0.047	-0.051	46.100	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	236	GLN	0	0.006	-0.008	40.781	0.006	0.006	0.000	0.000	0.000	0.000
228	A	237	GLN	0	-0.022	-0.025	40.294	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	238	ASN	0	0.000	0.006	37.307	0.005	0.005	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.003	0.000	35.898	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	240	PRO	0	-0.005	0.007	31.770	0.009	0.009	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.020	0.000	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	242	GLY	0	0.022	0.015	32.712	0.003	0.003	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.928	-0.967	29.221	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.079	-0.026	26.559	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	245	PRO	0	-0.048	-0.019	22.671	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.048	0.011	25.410	0.015	0.015	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.060	-0.034	23.945	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.035	-0.029	26.346	0.009	0.009	0.000	0.000	0.000	0.000
240	A	249	PRO	0	-0.048	-0.002	27.281	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	250	ASP	-1	-0.912	-0.957	26.280	-0.285	-0.285	0.000	0.000	0.000	0.000
242	A	251	ASN	0	-0.057	-0.052	29.497	0.017	0.017	0.000	0.000	0.000	0.000
243	A	252	HIS	0	-0.004	0.025	32.060	0.006	0.006	0.000	0.000	0.000	0.000
244	A	253	TYR	0	-0.009	-0.007	34.309	0.006	0.006	0.000	0.000	0.000	0.000
245	A	254	LEU	0	0.038	0.024	36.194	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	255	SER	0	-0.009	-0.012	39.099	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	TYR	0	0.030	0.021	41.664	0.001	0.001	0.000	0.000	0.000	0.000
248	A	257	GLN	0	-0.038	-0.007	44.521	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.008	-0.034	47.185	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.939	0.981	49.844	0.017	0.017	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.022	0.019	52.830	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.073	-0.045	55.530	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.905	0.951	57.878	0.016	0.016	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.765	-0.879	59.156	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.038	-0.031	60.791	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	ASN	0	-0.023	-0.014	62.889	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.826	-0.853	61.136	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.966	0.966	63.895	0.000	0.000	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.859	0.917	61.098	0.001	0.001	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.797	-0.906	63.690	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	270	HIS	0	-0.003	0.003	59.023	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	MET	0	-0.017	0.009	53.539	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.010	0.007	54.062	0.001	0.001	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.017	-0.011	49.619	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.015	0.003	47.525	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.775	-0.894	45.710	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	276	PHE	0	-0.005	0.006	42.845	0.004	0.004	0.000	0.000	0.000	0.000
268	A	277	VAL	0	0.009	0.004	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.008	0.002	36.315	0.004	0.004	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.016	0.014	33.438	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	280	ALA	0	-0.018	0.001	34.348	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	GLY	0	-0.044	-0.024	32.395	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLN)