FMO DATABASE

FMODB ID: 43GRN

Calculation Name: 4XL5-C-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CRO

PDB ID: 4XL5

Chain ID: C

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2770390.820679
FMO2-HF: Nuclear repulsion	2678844.209064
FMO2-HF: Total energy	-91546.611615
FMO2-MP2: Total energy	-91819.786882

3D Structure

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(C:15:LYS)

Summations of interaction energy for fragment #1(C:15:LYS)

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.
-93.021	-86.133	6.094	-4.105	-8.876	-0.02

Interaction energy analysis for fragmet #1(C:15:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.948 / q_NPA : 0.969

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	C	17	GLU	-1	-0.953	-0.968	2.661	-36.283	-33.241	0.679	-1.415	-2.306	0.002
4	C	18	MET	0	-0.005	-0.010	2.312	-3.402	-2.094	4.307	-1.553	-4.063	-0.011
5	C	19	TYR	0	-0.001	-0.004	2.564	-2.033	0.266	1.106	-1.097	-2.307	-0.011
6	C	20	ILE	0	0.048	0.029	5.712	3.701	3.701	0.000	0.000	0.000	0.000
7	C	21	LYS	1	0.976	0.994	7.028	29.961	29.961	0.000	0.000	0.000	0.000
8	C	22	ASN	0	-0.049	-0.047	6.553	3.323	3.323	0.000	0.000	0.000	0.000
9	C	23	LEU	0	0.011	0.005	9.503	1.595	1.595	0.000	0.000	0.000	0.000
10	C	24	GLN	0	-0.061	-0.034	11.784	0.605	0.605	0.000	0.000	0.000	0.000
11	C	25	ASP	-1	-0.945	-0.957	12.551	-20.347	-20.347	0.000	0.000	0.000	0.000
12	C	26	ASP	-1	-0.827	-0.907	14.382	-14.803	-14.803	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.060	-0.040	15.566	1.092	1.092	0.000	0.000	0.000	0.000
14	C	28	PRO	0	0.097	0.034	15.733	-1.179	-1.179	0.000	0.000	0.000	0.000
15	C	29	PRO	0	0.023	0.010	15.504	-0.754	-0.754	0.000	0.000	0.000	0.000
16	C	30	VAL	0	-0.051	-0.010	10.482	-1.390	-1.390	0.000	0.000	0.000	0.000
17	C	31	ARG	1	0.793	0.868	11.131	14.351	14.351	0.000	0.000	0.000	0.000
18	C	32	VAL	0	-0.006	0.001	12.311	-0.659	-0.659	0.000	0.000	0.000	0.000
19	C	33	TYR	0	-0.022	-0.032	10.265	-0.246	-0.246	0.000	0.000	0.000	0.000
20	C	34	ALA	0	-0.041	-0.006	7.609	-2.413	-2.413	0.000	0.000	0.000	0.000
21	C	35	ALA	0	0.048	0.018	8.363	-1.222	-1.222	0.000	0.000	0.000	0.000
22	C	36	PHE	0	0.013	-0.002	10.879	-0.152	-0.152	0.000	0.000	0.000	0.000
23	C	37	ALA	0	-0.064	-0.036	5.689	0.050	0.050	0.000	0.000	0.000	0.000
24	C	38	LEU	0	-0.029	-0.023	6.030	-1.517	-1.517	0.000	0.000	0.000	0.000
25	C	39	GLY	0	0.050	0.035	8.079	0.754	0.754	0.000	0.000	0.000	0.000
26	C	40	LYS	1	0.873	0.946	8.664	22.710	22.710	0.000	0.000	0.000	0.000
27	C	41	ILE	0	-0.078	-0.049	4.050	-1.136	-0.897	0.002	-0.040	-0.200	0.000
28	C	42	GLY	0	0.055	0.038	7.935	0.591	0.591	0.000	0.000	0.000	0.000
29	C	43	ASP	-1	-0.865	-0.930	7.713	-22.545	-22.545	0.000	0.000	0.000	0.000
30	C	44	GLU	-1	-0.738	-0.875	9.693	-16.135	-16.135	0.000	0.000	0.000	0.000
31	C	45	ARG	1	0.840	0.918	5.786	25.373	25.373	0.000	0.000	0.000	0.000
32	C	46	ALA	0	-0.012	-0.015	9.347	0.069	0.069	0.000	0.000	0.000	0.000
33	C	47	VAL	0	0.042	0.028	11.250	0.354	0.354	0.000	0.000	0.000	0.000
34	C	48	GLU	-1	-0.903	-0.958	14.958	-13.560	-13.560	0.000	0.000	0.000	0.000
35	C	49	PRO	0	-0.084	-0.047	11.550	0.613	0.613	0.000	0.000	0.000	0.000
36	C	50	LEU	0	0.031	0.014	11.736	0.135	0.135	0.000	0.000	0.000	0.000
37	C	51	ILE	0	0.050	0.028	14.946	0.748	0.748	0.000	0.000	0.000	0.000
38	C	52	LYS	1	0.845	0.931	17.183	15.268	15.268	0.000	0.000	0.000	0.000
39	C	53	ALA	0	0.042	0.020	15.451	0.588	0.588	0.000	0.000	0.000	0.000
40	C	54	LEU	0	0.017	0.022	17.534	0.363	0.363	0.000	0.000	0.000	0.000
41	C	55	LYS	1	0.871	0.930	20.249	11.758	11.758	0.000	0.000	0.000	0.000
42	C	56	ASP	-1	-0.779	-0.841	18.460	-14.812	-14.812	0.000	0.000	0.000	0.000
43	C	57	GLU	-1	-0.901	-0.957	21.030	-11.929	-11.929	0.000	0.000	0.000	0.000
44	C	58	ASP	-1	-0.884	-0.954	20.118	-13.597	-13.597	0.000	0.000	0.000	0.000
45	C	59	ALA	0	0.047	0.006	21.045	-0.368	-0.368	0.000	0.000	0.000	0.000
46	C	60	SER	0	0.011	0.008	19.067	-0.087	-0.087	0.000	0.000	0.000	0.000
47	C	61	VAL	0	-0.074	-0.022	15.718	-0.714	-0.714	0.000	0.000	0.000	0.000
48	C	62	ARG	1	0.770	0.865	17.293	11.415	11.415	0.000	0.000	0.000	0.000
49	C	63	TYR	0	0.000	0.010	18.930	-0.231	-0.231	0.000	0.000	0.000	0.000
50	C	64	ALA	0	0.007	-0.007	14.231	-0.109	-0.109	0.000	0.000	0.000	0.000
51	C	65	ALA	0	-0.020	-0.013	14.943	-0.731	-0.731	0.000	0.000	0.000	0.000
52	C	66	ALA	0	0.013	-0.002	15.983	-0.111	-0.111	0.000	0.000	0.000	0.000
53	C	67	THR	0	-0.013	-0.007	16.121	0.280	0.280	0.000	0.000	0.000	0.000
54	C	68	ALA	0	-0.073	-0.033	12.557	-0.011	-0.011	0.000	0.000	0.000	0.000
55	C	69	LEU	0	-0.014	-0.023	14.457	-0.149	-0.149	0.000	0.000	0.000	0.000
56	C	70	GLY	0	0.018	0.022	16.814	0.385	0.385	0.000	0.000	0.000	0.000
57	C	71	GLN	0	-0.052	-0.034	13.850	-0.802	-0.802	0.000	0.000	0.000	0.000
58	C	72	ILE	0	-0.097	-0.037	11.724	-0.214	-0.214	0.000	0.000	0.000	0.000
59	C	73	GLY	0	0.030	0.023	14.961	0.179	0.179	0.000	0.000	0.000	0.000
60	C	74	ASP	-1	-0.844	-0.910	17.054	-13.630	-13.630	0.000	0.000	0.000	0.000
61	C	75	GLU	-1	-0.867	-0.950	19.015	-11.116	-11.116	0.000	0.000	0.000	0.000
62	C	76	ARG	1	0.803	0.889	16.370	15.008	15.008	0.000	0.000	0.000	0.000
63	C	77	ALA	0	-0.034	-0.018	19.326	0.086	0.086	0.000	0.000	0.000	0.000
64	C	78	VAL	0	0.020	0.021	21.382	0.146	0.146	0.000	0.000	0.000	0.000
65	C	79	GLU	-1	-0.902	-0.958	24.837	-9.443	-9.443	0.000	0.000	0.000	0.000
66	C	80	PRO	0	-0.082	-0.053	22.353	0.190	0.190	0.000	0.000	0.000	0.000
67	C	81	LEU	0	0.054	0.023	20.719	0.115	0.115	0.000	0.000	0.000	0.000
68	C	82	ILE	0	0.045	0.032	24.383	0.269	0.269	0.000	0.000	0.000	0.000
69	C	83	LYS	1	0.846	0.928	26.806	10.153	10.153	0.000	0.000	0.000	0.000
70	C	84	ALA	0	0.015	0.008	24.254	0.245	0.245	0.000	0.000	0.000	0.000
71	C	85	LEU	0	0.028	0.026	26.300	0.083	0.083	0.000	0.000	0.000	0.000
72	C	86	LYS	1	0.845	0.912	29.065	9.206	9.206	0.000	0.000	0.000	0.000
73	C	87	ASP	-1	-0.793	-0.850	25.810	-10.996	-10.996	0.000	0.000	0.000	0.000
74	C	88	GLU	-1	-0.927	-0.968	28.735	-9.514	-9.514	0.000	0.000	0.000	0.000
75	C	89	ASP	-1	-0.851	-0.934	26.308	-10.925	-10.925	0.000	0.000	0.000	0.000
76	C	90	GLY	0	0.067	0.023	27.884	-0.087	-0.087	0.000	0.000	0.000	0.000
77	C	91	TYR	0	0.009	0.014	24.254	0.006	0.006	0.000	0.000	0.000	0.000
78	C	92	VAL	0	-0.045	-0.017	22.632	-0.353	-0.353	0.000	0.000	0.000	0.000
79	C	93	ARG	1	0.769	0.874	24.343	9.147	9.147	0.000	0.000	0.000	0.000
80	C	94	THR	0	-0.033	-0.030	25.665	0.205	0.205	0.000	0.000	0.000	0.000
81	C	95	ALA	0	-0.003	-0.005	20.968	-0.031	-0.031	0.000	0.000	0.000	0.000
82	C	96	ALA	0	-0.042	-0.013	22.600	-0.259	-0.259	0.000	0.000	0.000	0.000
83	C	97	ALA	0	0.011	-0.011	24.280	0.048	0.048	0.000	0.000	0.000	0.000
84	C	98	GLU	-1	-0.921	-0.949	22.268	-12.325	-12.325	0.000	0.000	0.000	0.000
85	C	99	ALA	0	0.000	-0.002	20.840	-0.025	-0.025	0.000	0.000	0.000	0.000
86	C	100	LEU	0	-0.037	-0.024	22.305	-0.032	-0.032	0.000	0.000	0.000	0.000
87	C	101	GLY	0	0.021	0.015	25.311	0.228	0.228	0.000	0.000	0.000	0.000
88	C	102	GLN	0	-0.045	-0.025	20.282	-0.304	-0.304	0.000	0.000	0.000	0.000
89	C	103	ILE	0	-0.061	-0.024	20.870	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	104	GLY	0	0.017	0.009	23.138	0.109	0.109	0.000	0.000	0.000	0.000
91	C	105	ASP	-1	-0.811	-0.900	25.927	-9.907	-9.907	0.000	0.000	0.000	0.000
92	C	106	GLU	-1	-0.826	-0.925	27.751	-8.573	-8.573	0.000	0.000	0.000	0.000
93	C	107	ARG	1	0.851	0.925	25.711	10.568	10.568	0.000	0.000	0.000	0.000
94	C	108	ALA	0	-0.027	-0.011	28.466	0.110	0.110	0.000	0.000	0.000	0.000
95	C	109	VAL	0	0.009	0.012	30.569	0.106	0.106	0.000	0.000	0.000	0.000
96	C	110	GLU	-1	-0.882	-0.956	33.856	-7.464	-7.464	0.000	0.000	0.000	0.000
97	C	111	PRO	0	-0.067	-0.047	31.749	0.150	0.150	0.000	0.000	0.000	0.000
98	C	112	LEU	0	0.051	0.022	29.090	0.030	0.030	0.000	0.000	0.000	0.000
99	C	113	ILE	0	0.028	0.019	33.139	0.137	0.137	0.000	0.000	0.000	0.000
100	C	114	LYS	1	0.859	0.929	35.924	8.109	8.109	0.000	0.000	0.000	0.000
101	C	115	ALA	0	0.025	0.025	32.911	0.139	0.139	0.000	0.000	0.000	0.000
102	C	116	LEU	0	0.017	0.015	34.865	0.012	0.012	0.000	0.000	0.000	0.000
103	C	117	LYS	1	0.846	0.918	37.246	7.168	7.168	0.000	0.000	0.000	0.000
104	C	118	ASP	-1	-0.777	-0.855	33.663	-8.723	-8.723	0.000	0.000	0.000	0.000
105	C	119	GLU	-1	-0.940	-0.977	36.651	-7.568	-7.568	0.000	0.000	0.000	0.000
106	C	120	ASP	-1	-0.872	-0.939	32.533	-9.020	-9.020	0.000	0.000	0.000	0.000
107	C	121	PRO	0	0.035	-0.004	34.830	-0.072	-0.072	0.000	0.000	0.000	0.000
108	C	122	TRP	0	0.016	0.006	28.604	0.142	0.142	0.000	0.000	0.000	0.000
109	C	123	VAL	0	-0.011	0.019	29.867	-0.247	-0.247	0.000	0.000	0.000	0.000
110	C	124	ARG	1	0.766	0.853	31.882	7.656	7.656	0.000	0.000	0.000	0.000
111	C	125	LEU	0	-0.046	-0.018	31.431	0.026	0.026	0.000	0.000	0.000	0.000
112	C	126	THR	0	-0.042	-0.045	27.252	-0.121	-0.121	0.000	0.000	0.000	0.000
113	C	127	ALA	0	0.003	0.013	30.130	-0.172	-0.172	0.000	0.000	0.000	0.000
114	C	128	ALA	0	0.014	0.000	31.933	0.054	0.054	0.000	0.000	0.000	0.000
115	C	129	ARG	1	0.800	0.896	25.825	10.820	10.820	0.000	0.000	0.000	0.000
116	C	130	ALA	0	0.006	0.003	28.539	0.004	0.004	0.000	0.000	0.000	0.000
117	C	131	LEU	0	-0.036	-0.024	29.934	0.038	0.038	0.000	0.000	0.000	0.000
118	C	132	GLY	0	-0.004	-0.013	33.294	0.156	0.156	0.000	0.000	0.000	0.000
119	C	133	GLU	-1	-0.933	-0.975	27.198	-10.637	-10.637	0.000	0.000	0.000	0.000
120	C	134	ILE	0	-0.055	-0.004	28.623	-0.003	-0.003	0.000	0.000	0.000	0.000
121	C	135	GLY	0	0.025	0.004	31.102	0.075	0.075	0.000	0.000	0.000	0.000
122	C	136	ASP	-1	-0.834	-0.913	34.476	-7.813	-7.813	0.000	0.000	0.000	0.000
123	C	137	GLU	-1	-0.833	-0.912	36.169	-6.920	-6.920	0.000	0.000	0.000	0.000
124	C	138	ARG	1	0.831	0.903	35.641	8.141	8.141	0.000	0.000	0.000	0.000
125	C	139	ALA	0	-0.003	0.009	36.962	0.092	0.092	0.000	0.000	0.000	0.000
126	C	140	VAL	0	-0.015	-0.001	39.070	0.067	0.067	0.000	0.000	0.000	0.000
127	C	141	GLU	-1	-0.880	-0.962	42.022	-6.390	-6.390	0.000	0.000	0.000	0.000
128	C	142	PRO	0	-0.038	-0.022	40.248	0.101	0.101	0.000	0.000	0.000	0.000
129	C	143	LEU	0	0.046	0.031	36.826	0.024	0.024	0.000	0.000	0.000	0.000
130	C	144	ILE	0	0.010	-0.002	40.939	0.049	0.049	0.000	0.000	0.000	0.000
131	C	145	LYS	1	0.836	0.926	44.125	6.747	6.747	0.000	0.000	0.000	0.000
132	C	146	ALA	0	0.036	0.027	40.121	0.066	0.066	0.000	0.000	0.000	0.000
133	C	147	LEU	0	-0.018	0.000	42.193	-0.013	-0.013	0.000	0.000	0.000	0.000
134	C	148	LYS	1	0.847	0.910	44.144	6.289	6.289	0.000	0.000	0.000	0.000
135	C	149	ASP	-1	-0.784	-0.828	40.919	-7.360	-7.360	0.000	0.000	0.000	0.000
136	C	150	GLU	-1	-0.865	-0.940	43.747	-6.437	-6.437	0.000	0.000	0.000	0.000
137	C	151	ASP	-1	-0.873	-0.948	38.725	-7.867	-7.867	0.000	0.000	0.000	0.000
138	C	152	PRO	0	0.037	0.006	41.069	-0.026	-0.026	0.000	0.000	0.000	0.000
139	C	153	TRP	0	-0.004	-0.016	36.044	-0.085	-0.085	0.000	0.000	0.000	0.000
140	C	154	VAL	0	0.006	0.015	36.751	-0.145	-0.145	0.000	0.000	0.000	0.000
141	C	155	ARG	1	0.777	0.890	38.120	6.778	6.778	0.000	0.000	0.000	0.000
142	C	156	LEU	0	-0.029	-0.009	36.624	0.005	0.005	0.000	0.000	0.000	0.000
143	C	157	THR	0	-0.065	-0.047	33.559	-0.114	-0.114	0.000	0.000	0.000	0.000
144	C	158	ALA	0	0.020	0.016	36.618	-0.112	-0.112	0.000	0.000	0.000	0.000
145	C	159	ALA	0	0.010	-0.001	38.844	0.047	0.047	0.000	0.000	0.000	0.000
146	C	160	ARG	1	0.888	0.943	34.026	8.603	8.603	0.000	0.000	0.000	0.000
147	C	161	ALA	0	0.035	0.016	35.309	-0.037	-0.037	0.000	0.000	0.000	0.000
148	C	162	LEU	0	-0.006	-0.001	36.712	0.047	0.047	0.000	0.000	0.000	0.000
149	C	163	GLY	0	-0.022	-0.014	39.978	0.096	0.096	0.000	0.000	0.000	0.000
150	C	164	GLN	0	-0.067	-0.035	32.282	0.013	0.013	0.000	0.000	0.000	0.000
151	C	165	ILE	0	-0.037	0.010	36.073	-0.007	-0.007	0.000	0.000	0.000	0.000
152	C	166	GLY	0	-0.006	-0.006	38.313	0.067	0.067	0.000	0.000	0.000	0.000
153	C	167	ASP	-1	-0.773	-0.849	41.411	-6.551	-6.551	0.000	0.000	0.000	0.000
154	C	168	GLU	-1	-0.859	-0.948	43.823	-6.530	-6.530	0.000	0.000	0.000	0.000
155	C	169	ARG	1	0.717	0.812	44.258	6.799	6.799	0.000	0.000	0.000	0.000
156	C	170	ALA	0	0.008	0.009	44.555	0.087	0.087	0.000	0.000	0.000	0.000
157	C	171	VAL	0	0.003	0.006	46.608	0.028	0.028	0.000	0.000	0.000	0.000
158	C	172	GLU	-1	-0.907	-0.968	48.989	-5.613	-5.613	0.000	0.000	0.000	0.000
159	C	173	PRO	0	-0.053	-0.036	47.527	0.062	0.062	0.000	0.000	0.000	0.000
160	C	174	LEU	0	0.063	0.036	43.574	-0.010	-0.010	0.000	0.000	0.000	0.000
161	C	175	ILE	0	-0.013	-0.008	47.684	0.009	0.009	0.000	0.000	0.000	0.000
162	C	176	LYS	1	0.868	0.936	50.884	5.823	5.823	0.000	0.000	0.000	0.000
163	C	177	ALA	0	0.071	0.040	46.259	0.046	0.046	0.000	0.000	0.000	0.000
164	C	178	LEU	0	-0.008	0.008	47.963	-0.056	-0.056	0.000	0.000	0.000	0.000
165	C	179	LYS	1	0.858	0.915	49.561	5.647	5.647	0.000	0.000	0.000	0.000
166	C	180	ASP	-1	-0.799	-0.851	46.882	-6.549	-6.549	0.000	0.000	0.000	0.000
167	C	181	GLU	-1	-0.895	-0.958	48.473	-6.186	-6.186	0.000	0.000	0.000	0.000
168	C	182	ASP	-1	-0.827	-0.918	43.462	-7.132	-7.132	0.000	0.000	0.000	0.000
169	C	183	ALA	0	0.024	-0.009	45.372	-0.019	-0.019	0.000	0.000	0.000	0.000
170	C	184	SER	0	-0.044	-0.026	40.477	-0.085	-0.085	0.000	0.000	0.000	0.000
171	C	185	VAL	0	-0.003	0.017	41.816	-0.133	-0.133	0.000	0.000	0.000	0.000
172	C	186	ARG	1	0.776	0.883	43.429	6.260	6.260	0.000	0.000	0.000	0.000
173	C	187	LYS	1	0.909	0.955	38.751	7.690	7.690	0.000	0.000	0.000	0.000
174	C	188	ALA	0	-0.036	-0.028	39.783	-0.044	-0.044	0.000	0.000	0.000	0.000
175	C	189	ALA	0	0.033	0.020	41.318	-0.031	-0.031	0.000	0.000	0.000	0.000
176	C	190	ALA	0	0.003	-0.010	44.447	0.061	0.061	0.000	0.000	0.000	0.000
177	C	191	VAL	0	-0.085	-0.046	38.831	0.016	0.016	0.000	0.000	0.000	0.000
178	C	192	ALA	0	0.038	0.027	41.287	-0.007	-0.007	0.000	0.000	0.000	0.000
179	C	193	LEU	0	-0.001	0.004	42.222	0.068	0.068	0.000	0.000	0.000	0.000
180	C	194	GLY	0	-0.042	-0.024	44.532	0.088	0.088	0.000	0.000	0.000	0.000
181	C	195	GLN	0	-0.115	-0.060	36.755	0.027	0.027	0.000	0.000	0.000	0.000
182	C	196	ILE	0	0.031	0.029	42.100	0.005	0.005	0.000	0.000	0.000	0.000
183	C	197	GLY	0	0.006	0.014	44.264	0.052	0.052	0.000	0.000	0.000	0.000
184	C	198	ASP	-1	-0.791	-0.886	46.996	-5.808	-5.808	0.000	0.000	0.000	0.000
185	C	199	GLU	-1	-0.873	-0.963	49.894	-5.636	-5.636	0.000	0.000	0.000	0.000
186	C	200	ARG	1	0.828	0.911	51.720	5.942	5.942	0.000	0.000	0.000	0.000
187	C	201	ALA	0	0.021	0.008	50.151	0.059	0.059	0.000	0.000	0.000	0.000
188	C	202	VAL	0	-0.014	-0.002	52.097	0.001	0.001	0.000	0.000	0.000	0.000
189	C	203	GLU	-1	-0.909	-0.963	54.086	-5.263	-5.263	0.000	0.000	0.000	0.000
190	C	204	PRO	0	-0.030	-0.019	52.884	0.027	0.027	0.000	0.000	0.000	0.000
191	C	205	LEU	0	0.022	0.017	48.305	-0.033	-0.033	0.000	0.000	0.000	0.000
192	C	206	ILE	0	0.025	0.011	52.257	-0.030	-0.030	0.000	0.000	0.000	0.000
193	C	207	LYS	1	0.896	0.941	55.164	5.314	5.314	0.000	0.000	0.000	0.000
194	C	208	ALA	0	0.064	0.049	50.517	0.023	0.023	0.000	0.000	0.000	0.000
195	C	209	LEU	0	-0.029	-0.005	51.102	-0.077	-0.077	0.000	0.000	0.000	0.000
196	C	210	LYS	1	0.779	0.882	53.197	5.424	5.424	0.000	0.000	0.000	0.000
197	C	211	ASP	-1	-0.748	-0.828	50.316	-6.154	-6.154	0.000	0.000	0.000	0.000
198	C	212	GLU	-1	-0.875	-0.952	51.422	-5.864	-5.864	0.000	0.000	0.000	0.000
199	C	213	ASP	-1	-0.815	-0.914	46.032	-6.845	-6.845	0.000	0.000	0.000	0.000
200	C	214	GLU	-1	-0.970	-0.998	45.898	-6.655	-6.655	0.000	0.000	0.000	0.000
201	C	215	TYR	0	-0.030	-0.024	42.739	-0.090	-0.090	0.000	0.000	0.000	0.000
202	C	216	VAL	0	-0.031	-0.012	44.832	-0.076	-0.076	0.000	0.000	0.000	0.000
203	C	217	ARG	1	0.844	0.953	46.593	6.114	6.114	0.000	0.000	0.000	0.000
204	C	218	GLN	0	-0.029	-0.030	43.835	-0.100	-0.100	0.000	0.000	0.000	0.000
205	C	219	ARG	1	0.932	0.963	38.632	7.490	7.490	0.000	0.000	0.000	0.000
206	C	220	ALA	0	0.071	0.048	44.641	-0.014	-0.014	0.000	0.000	0.000	0.000
207	C	221	ALA	0	-0.014	-0.013	48.004	0.078	0.078	0.000	0.000	0.000	0.000
208	C	222	SER	0	-0.058	-0.034	43.686	-0.020	-0.020	0.000	0.000	0.000	0.000
209	C	223	ALA	0	-0.003	0.008	45.346	-0.036	-0.036	0.000	0.000	0.000	0.000
210	C	224	LEU	0	-0.019	-0.005	46.180	0.051	0.051	0.000	0.000	0.000	0.000
211	C	225	GLY	0	-0.026	-0.020	47.809	0.071	0.071	0.000	0.000	0.000	0.000
212	C	226	LYS	1	0.907	0.955	40.067	7.449	7.449	0.000	0.000	0.000	0.000
213	C	227	ILE	0	-0.004	0.017	46.168	0.015	0.015	0.000	0.000	0.000	0.000
214	C	228	GLY	0	0.008	0.020	48.955	0.045	0.045	0.000	0.000	0.000	0.000
215	C	229	GLY	0	0.069	0.021	51.347	0.065	0.065	0.000	0.000	0.000	0.000
216	C	230	GLU	-1	-0.977	-1.002	54.245	-5.163	-5.163	0.000	0.000	0.000	0.000
217	C	231	ARG	1	0.972	0.990	56.109	5.458	5.458	0.000	0.000	0.000	0.000
218	C	232	VAL	0	0.005	0.021	52.239	0.068	0.068	0.000	0.000	0.000	0.000
219	C	233	ARG	1	0.960	0.979	55.613	5.182	5.182	0.000	0.000	0.000	0.000
220	C	234	ALA	0	0.062	0.020	57.710	0.049	0.049	0.000	0.000	0.000	0.000
221	C	235	ALA	0	0.006	0.004	57.582	0.066	0.066	0.000	0.000	0.000	0.000
222	C	236	MET	0	-0.034	-0.010	53.387	0.034	0.034	0.000	0.000	0.000	0.000
223	C	237	GLU	-1	-0.910	-0.953	58.714	-4.952	-4.952	0.000	0.000	0.000	0.000
224	C	238	LYS	1	0.935	0.989	62.162	4.825	4.825	0.000	0.000	0.000	0.000
225	C	239	LEU	0	-0.008	-0.016	56.964	0.052	0.052	0.000	0.000	0.000	0.000
226	C	240	ALA	0	-0.015	-0.036	60.567	-0.005	-0.005	0.000	0.000	0.000	0.000
227	C	241	GLU	-1	-0.974	-0.978	61.854	-4.601	-4.601	0.000	0.000	0.000	0.000
228	C	242	PRO	0	-0.076	-0.009	63.496	0.042	0.042	0.000	0.000	0.000	0.000
229	C	243	ALA	0	0.013	0.008	60.089	-0.025	-0.025	0.000	0.000	0.000	0.000
230	C	244	PRO	0	-0.037	-0.017	60.487	0.018	0.018	0.000	0.000	0.000	0.000
231	C	245	GLY	0	0.022	-0.020	58.334	-0.079	-0.079	0.000	0.000	0.000	0.000
232	C	246	PHE	0	0.000	-0.007	49.314	0.024	0.024	0.000	0.000	0.000	0.000
233	C	247	ALA	0	0.072	0.030	55.033	-0.022	-0.022	0.000	0.000	0.000	0.000
234	C	248	ARG	1	0.972	1.006	56.166	5.080	5.080	0.000	0.000	0.000	0.000
235	C	249	LYS	1	0.963	0.979	52.276	5.949	5.949	0.000	0.000	0.000	0.000
236	C	250	VAL	0	-0.012	-0.002	51.458	-0.042	-0.042	0.000	0.000	0.000	0.000
237	C	251	ALA	0	0.066	0.026	53.844	-0.037	-0.037	0.000	0.000	0.000	0.000
238	C	252	VAL	0	-0.034	-0.015	56.716	0.014	0.014	0.000	0.000	0.000	0.000
239	C	253	ASN	0	-0.011	-0.012	50.402	0.012	0.012	0.000	0.000	0.000	0.000
240	C	254	TYR	0	0.013	0.005	51.303	-0.062	-0.062	0.000	0.000	0.000	0.000
241	C	255	LEU	0	0.005	-0.014	54.176	-0.012	-0.012	0.000	0.000	0.000	0.000
242	C	256	GLU	-1	-0.962	-0.941	55.439	-5.325	-5.325	0.000	0.000	0.000	0.000
243	C	257	THR	0	-0.052	-0.030	50.768	-0.031	-0.031	0.000	0.000	0.000	0.000
244	C	258	HIS	0	-0.070	-0.026	49.937	-0.093	-0.093	0.000	0.000	0.000	0.000
245	C	259	LYS	1	0.907	0.950	54.426	5.547	5.547	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:LYS)