FMO DATABASE

FMODB ID: K9123

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	OptH
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	-3800496.009053
FMO2-HF: Nuclear repulsion	3691054.995064
FMO2-HF: Total energy	-109441.013989
FMO2-MP2: Total energy	-109764.16926

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.
-34.128	-43.074	22.833	-6.324	-7.561	0.037

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 : 0.102 / q_NPA : 0.042

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	0.973	0.999	1.773	-32.140	-42.768	22.152	-5.612	-5.911	0.041
4	A	11	ALA	0	0.059	0.026	3.983	-0.807	-0.583	-0.001	-0.022	-0.200	0.000
5	A	12	LEU	0	-0.031	-0.011	5.129	-0.352	-0.352	0.000	0.000	0.000	0.000
6	A	13	ASP	-1	-0.887	-0.943	6.880	0.678	0.678	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.013	0.004	8.760	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.003	-0.010	8.928	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	16	PHE	0	-0.008	-0.008	10.580	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.065	-0.042	12.760	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	18	PHE	0	-0.021	-0.020	12.469	0.018	0.018	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.887	-0.945	14.832	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.970	0.984	14.865	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.961	0.995	16.919	0.058	0.058	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.042	0.002	13.028	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	23	THR	0	0.045	0.027	16.715	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.015	-0.015	17.131	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.853	-0.940	17.036	-0.340	-0.340	0.000	0.000	0.000	0.000
19	A	26	TRP	0	0.009	0.007	12.175	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.883	0.943	12.790	0.564	0.564	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.954	0.971	12.079	0.346	0.346	0.000	0.000	0.000	0.000
22	A	29	TYR	0	-0.010	0.009	10.649	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.000	-0.013	7.997	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.092	-0.050	7.668	-0.280	-0.280	0.000	0.000	0.000	0.000
25	A	32	GLN	0	0.022	-0.009	8.613	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.925	0.990	7.479	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.051	-0.031	2.846	-0.542	-0.028	0.064	-0.150	-0.428	-0.001
28	A	35	GLY	0	-0.022	0.012	4.150	-1.336	-1.123	-0.001	-0.036	-0.176	0.000
29	A	36	LEU	0	-0.053	-0.034	2.480	-0.830	-0.099	0.619	-0.504	-0.846	-0.003
30	A	37	ASN	0	0.066	0.047	6.633	0.513	0.513	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.773	-0.909	9.950	-0.828	-0.828	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.833	-0.910	12.544	-0.852	-0.852	0.000	0.000	0.000	0.000
33	A	40	GLN	0	-0.113	-0.076	7.743	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	41	ILE	0	0.003	0.022	8.279	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.831	-0.931	10.125	-0.532	-0.532	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.888	0.938	10.327	1.734	1.734	0.000	0.000	0.000	0.000
37	A	44	TRP	0	-0.064	-0.027	7.529	-0.303	-0.303	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.038	0.014	10.445	0.128	0.128	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.988	1.005	13.644	0.766	0.766	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.918	0.966	9.023	1.416	1.416	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.947	0.971	12.877	0.158	0.158	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.861	-0.952	15.586	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	50	GLN	0	-0.005	0.008	18.659	0.036	0.036	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.011	-0.006	13.905	0.079	0.079	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.020	-0.004	17.566	0.051	0.051	0.000	0.000	0.000	0.000
46	A	53	MET	0	-0.018	0.007	21.022	0.030	0.030	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.014	-0.002	22.337	0.016	0.016	0.000	0.000	0.000	0.000
48	A	55	SER	0	-0.013	-0.011	21.577	0.027	0.027	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.920	0.968	24.137	0.111	0.111	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.021	0.014	26.659	0.011	0.011	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.925	-0.986	25.491	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.950	-0.958	28.008	0.030	0.030	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.051	-0.034	29.883	0.006	0.006	0.000	0.000	0.000	0.000
54	A	61	PHE	0	-0.020	-0.021	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.023	-0.009	31.467	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.055	-0.018	34.099	0.006	0.006	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.014	-0.003	37.569	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	VAL	0	0.015	0.008	37.682	0.004	0.004	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.045	0.025	40.884	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.021	-0.014	43.180	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.019	0.005	45.461	0.003	0.003	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.049	-0.026	47.193	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.879	-0.941	49.450	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.043	-0.019	50.825	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.944	-0.973	53.119	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.022	0.006	55.064	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	74	ASP	-1	-0.876	-0.928	57.473	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.042	0.017	59.261	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	76	ASN	0	0.009	0.006	61.424	0.000	0.000	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.000	0.012	63.359	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.065	-0.035	64.702	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.851	0.902	61.659	0.041	0.041	0.000	0.000	0.000	0.000
73	A	80	PHE	0	-0.038	-0.020	57.325	0.001	0.001	0.000	0.000	0.000	0.000
74	A	81	SER	0	0.042	0.025	57.952	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.048	-0.029	54.737	0.002	0.002	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.019	0.034	54.096	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.010	-0.036	52.064	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.933	-0.951	49.750	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.016	-0.016	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.948	-0.976	44.274	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.020	-0.008	41.461	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.863	-0.943	38.628	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.042	0.010	35.086	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.021	0.006	34.386	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.072	-0.051	35.549	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.031	-0.005	37.672	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.923	0.978	38.971	0.036	0.036	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.059	0.044	42.064	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	THR	0	-0.028	-0.018	44.317	0.000	0.000	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.015	0.009	47.019	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.862	0.944	50.131	0.023	0.023	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.000	0.001	51.082	0.001	0.001	0.000	0.000	0.000	0.000
93	A	100	ILE	0	0.016	-0.008	54.970	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	CYS	0	-0.041	-0.005	58.248	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.032	-0.020	59.133	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	THR	0	0.050	0.024	61.915	0.001	0.001	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.018	-0.003	64.153	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.903	0.957	65.044	0.035	0.035	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.024	-0.008	59.222	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	PRO	0	-0.008	-0.002	62.287	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.054	0.025	58.811	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	PRO	0	0.013	0.012	60.194	0.001	0.001	0.000	0.000	0.000	0.000
103	A	110	PHE	0	0.075	0.024	56.403	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	PRO	0	0.046	0.020	55.434	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.066	-0.038	54.509	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.006	0.000	53.544	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	VAL	0	0.027	0.023	49.914	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	115	THR	0	-0.038	-0.039	47.760	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.031	0.000	47.118	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.018	0.021	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	CR2	1	0.185	0.389	42.931	0.074	0.074	0.000	0.000	0.000	0.000
112	A	121	LEU	-1	-0.122	-0.296	41.684	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	122	GLN	0	0.007	-0.062	38.633	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	CYS	0	-0.034	-0.002	35.907	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.020	0.002	36.015	0.000	0.000	0.000	0.000	0.000	0.000
116	A	125	ALA	0	-0.016	0.005	35.872	0.003	0.003	0.000	0.000	0.000	0.000
117	A	126	ARG	1	0.987	0.992	33.168	0.102	0.102	0.000	0.000	0.000	0.000
118	A	127	TYR	0	-0.009	-0.030	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	128	PRO	0	-0.019	-0.023	30.159	0.007	0.007	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.813	-0.914	25.453	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	130	HIS	0	-0.053	-0.035	24.594	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	131	MET	0	-0.067	-0.030	24.980	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.971	0.995	25.436	0.121	0.121	0.000	0.000	0.000	0.000
124	A	133	GLN	0	0.016	0.013	22.372	0.035	0.035	0.000	0.000	0.000	0.000
125	A	134	HIS	0	-0.033	-0.010	24.620	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.807	-0.893	27.790	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	136	PHE	0	0.016	0.001	29.604	0.005	0.005	0.000	0.000	0.000	0.000
128	A	137	PHE	0	0.013	0.019	31.015	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.865	0.930	30.934	0.119	0.119	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.082	-0.035	27.670	0.001	0.001	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.006	0.002	29.381	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	MET	0	-0.039	0.045	32.013	0.012	0.012	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.013	-0.031	30.965	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.879	-0.960	31.679	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.053	0.006	34.648	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	TYR	0	-0.055	-0.044	35.472	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.024	0.013	37.505	0.008	0.008	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.018	-0.001	39.966	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.939	-0.965	42.221	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.800	0.847	43.587	0.090	0.090	0.000	0.000	0.000	0.000
141	A	150	THR	0	-0.049	-0.011	47.110	0.006	0.006	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.023	-0.018	49.818	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.012	0.007	51.249	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	PHE	0	-0.002	0.000	54.815	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.937	0.970	56.968	0.081	0.081	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.905	-0.956	59.169	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.804	-0.902	61.131	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.046	0.037	60.600	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.089	-0.057	55.283	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.057	0.008	53.389	0.003	0.003	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.911	0.964	51.390	0.077	0.077	0.000	0.000	0.000	0.000
152	A	161	THR	0	0.006	-0.004	47.966	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.896	0.950	43.278	0.074	0.074	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.008	0.015	44.669	0.005	0.005	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.848	-0.894	41.703	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	165	VAL	0	-0.006	0.002	39.878	0.006	0.006	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.890	0.914	38.405	0.047	0.047	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.019	0.020	35.395	0.001	0.001	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.952	-0.968	39.134	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.021	-0.017	39.918	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.882	-0.959	39.214	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.076	-0.025	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.038	-0.007	38.299	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	173	VAL	0	0.027	0.013	41.782	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.022	-0.013	43.197	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.934	0.989	45.562	0.059	0.059	0.000	0.000	0.000	0.000
167	A	176	ILE	0	-0.047	-0.040	47.091	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.823	-0.906	49.290	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.037	-0.032	51.335	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.942	0.969	53.843	0.062	0.062	0.000	0.000	0.000	0.000
171	A	180	GLY	0	-0.011	-0.017	55.845	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.036	-0.017	58.474	0.003	0.003	0.000	0.000	0.000	0.000
173	A	182	ASP	-1	-0.906	-0.960	60.856	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.051	-0.021	58.249	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.898	0.946	64.114	0.058	0.058	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.829	-0.926	67.086	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.924	-0.937	69.306	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	187	GLY	0	-0.003	-0.021	66.352	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.031	-0.044	63.113	0.003	0.003	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.006	0.003	59.894	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.002	-0.001	63.019	0.001	0.001	0.000	0.000	0.000	0.000
182	A	191	GLY	0	0.037	0.037	65.698	0.002	0.002	0.000	0.000	0.000	0.000
183	A	192	HIS	0	-0.133	-0.064	64.478	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.907	0.965	65.276	0.047	0.047	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.069	-0.029	59.255	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.799	-0.891	61.118	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.068	-0.061	58.256	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	197	ASN	0	-0.100	-0.073	57.223	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	TYR	0	0.028	-0.006	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.026	0.014	52.194	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	SER	0	0.003	-0.008	47.296	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	HIS	0	0.002	-0.004	46.612	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	ASN	0	0.028	0.018	41.709	0.002	0.002	0.000	0.000	0.000	0.000
194	A	203	VAL	0	-0.009	0.004	40.342	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	TYR	0	0.010	-0.006	37.894	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	205	ILE	0	0.003	0.015	34.362	0.003	0.003	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.021	-0.012	34.061	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.054	0.017	30.769	0.008	0.008	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.943	-0.995	32.835	-0.180	-0.180	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.988	0.966	29.387	0.279	0.279	0.000	0.000	0.000	0.000
201	A	210	GLN	0	-0.034	-0.011	31.425	0.004	0.004	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.945	0.988	33.774	0.157	0.157	0.000	0.000	0.000	0.000
203	A	212	ASN	0	-0.016	-0.003	28.589	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.110	0.046	31.512	0.006	0.006	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.075	0.009	32.874	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.936	0.970	35.263	0.200	0.200	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.002	-0.001	38.112	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.043	-0.017	40.762	0.010	0.010	0.000	0.000	0.000	0.000
209	A	218	PHE	0	0.012	0.008	43.825	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.916	0.965	46.219	0.105	0.105	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.005	0.019	48.479	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.900	0.948	51.507	0.078	0.078	0.000	0.000	0.000	0.000
213	A	222	HIS	0	0.031	0.015	54.389	0.002	0.002	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.021	0.014	57.297	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	ILE	0	-0.042	-0.023	60.225	0.001	0.001	0.000	0.000	0.000	0.000
216	A	225	GLU	-1	-0.896	-0.954	63.535	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.918	-0.948	66.231	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	227	GLY	0	-0.038	-0.006	65.095	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.005	0.000	63.781	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.072	-0.043	58.451	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	GLN	0	0.018	0.022	58.695	0.002	0.002	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.075	-0.048	53.872	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.058	0.029	53.443	0.002	0.002	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.878	-0.938	50.146	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	234	HIS	0	0.032	0.046	47.099	0.005	0.005	0.000	0.000	0.000	0.000
226	A	235	TYR	0	-0.052	-0.041	45.696	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	236	GLN	0	-0.006	-0.025	40.376	0.009	0.009	0.000	0.000	0.000	0.000
228	A	237	GLN	0	-0.025	-0.025	40.298	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	238	ASN	0	0.004	0.003	37.207	0.007	0.007	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.007	-0.001	35.912	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	240	PRO	0	-0.008	0.006	31.817	0.011	0.011	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.017	0.004	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	242	GLY	0	0.012	0.010	32.714	0.004	0.004	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.902	-0.954	29.000	-0.128	-0.128	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.104	-0.039	26.561	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	245	PRO	0	-0.043	-0.015	22.738	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.051	0.010	25.422	0.017	0.017	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.065	-0.040	23.427	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.034	-0.033	26.144	0.018	0.018	0.000	0.000	0.000	0.000
240	A	249	PRO	0	-0.063	-0.007	26.730	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	250	ASP	-1	-0.882	-0.951	25.933	-0.370	-0.370	0.000	0.000	0.000	0.000
242	A	251	ASN	0	-0.065	-0.057	29.011	0.017	0.017	0.000	0.000	0.000	0.000
243	A	252	HIS	0	-0.010	0.015	31.803	0.006	0.006	0.000	0.000	0.000	0.000
244	A	253	TYR	0	-0.010	-0.008	33.838	0.008	0.008	0.000	0.000	0.000	0.000
245	A	254	LEU	0	0.033	0.021	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	255	SER	0	-0.012	-0.014	38.597	0.004	0.004	0.000	0.000	0.000	0.000
247	A	256	TYR	0	0.022	0.019	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	GLN	0	-0.023	-0.008	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.006	-0.027	46.879	0.000	0.000	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.929	0.975	49.536	0.040	0.040	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.018	0.019	52.523	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.066	-0.039	55.214	0.002	0.002	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.912	0.972	57.562	0.035	0.035	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.792	-0.903	58.939	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.045	-0.031	60.468	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	ASN	0	-0.001	-0.010	63.025	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.835	-0.861	60.919	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.963	0.968	63.562	0.014	0.014	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.846	0.904	60.951	0.021	0.021	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.794	-0.889	63.433	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	270	HIS	0	-0.006	-0.014	58.644	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	MET	0	-0.031	-0.007	53.376	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.010	0.012	53.817	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.014	-0.008	48.849	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.025	0.001	47.107	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.782	-0.912	45.419	-0.077	-0.077	0.000	0.000	0.000	0.000
267	A	276	PHE	0	-0.006	0.001	42.366	0.004	0.004	0.000	0.000	0.000	0.000
268	A	277	VAL	0	0.006	0.006	38.877	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	278	THR	0	-0.006	-0.002	36.150	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.014	0.014	33.067	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	280	ALA	0	-0.015	-0.001	33.632	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	GLY	0	-0.043	-0.023	32.098	-0.011	-0.011	0.000	0.000	0.000	0.000

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