FMO DATABASE

FMODB ID: 2JM9R

Calculation Name: 5LEM-A-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: 5LEM

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4136018.960668
FMO2-HF: Nuclear repulsion	4016295.081433
FMO2-HF: Total energy	-119723.879234
FMO2-MP2: Total energy	-120080.022344

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(A:6:HIS)

Summations of interaction energy for fragment #1(A:6:HIS)

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.
-41.495	-46.644	36.343	-15.994	-15.199	-0.131

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.057

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	8	HIS	0	-0.020	-0.019	2.771	-0.542	1.207	0.100	-0.941	-0.908	0.005
4	A	9	HIS	0	0.002	-0.017	6.388	-0.451	-0.451	0.000	0.000	0.000	0.000
5	A	10	HIS	0	-0.085	-0.035	8.345	0.249	0.249	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.083	0.031	11.957	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.027	-0.018	15.540	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.872	-0.924	17.999	0.197	0.197	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.037	0.008	18.581	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.050	0.034	15.696	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.945	0.969	16.390	-0.299	-0.299	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.840	0.898	18.635	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.037	0.030	14.132	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.010	0.001	12.924	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.873	-0.927	16.659	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.001	0.002	19.847	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.001	-0.012	16.376	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.826	0.908	18.329	0.101	0.101	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.031	-0.012	19.549	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.054	0.026	21.364	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	26	GLN	0	-0.046	-0.007	22.404	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	27	ASH	0	-0.038	-0.084	21.705	0.021	0.021	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.879	-0.940	22.107	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.935	-0.971	23.506	0.047	0.047	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.052	0.024	17.411	0.039	0.039	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.875	0.932	19.398	0.136	0.136	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.035	-0.022	21.128	0.040	0.040	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.001	0.000	19.168	0.041	0.041	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.015	0.019	14.619	0.053	0.053	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.020	-0.004	18.493	0.054	0.054	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.113	-0.060	21.570	0.017	0.017	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.006	0.006	19.249	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.076	-0.031	16.951	0.065	0.065	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.837	-0.911	11.052	1.227	1.227	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.026	-0.007	10.396	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.018	-0.007	6.640	-0.563	-0.563	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.027	-0.001	8.510	0.152	0.152	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.021	0.009	8.873	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.855	-0.917	10.946	0.045	0.045	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.095	-0.055	13.687	0.015	0.015	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.012	-0.002	14.159	0.060	0.060	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.032	0.016	10.126	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.029	-0.024	9.210	-0.185	-0.185	0.000	0.000	0.000	0.000
44	A	49	THR	0	0.032	0.000	6.830	0.179	0.179	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.013	-0.030	10.315	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	51	LEU	0	0.032	0.021	8.034	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	52	HIS	0	0.036	0.034	6.990	0.124	0.124	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.024	-0.022	11.756	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.028	0.030	14.450	0.018	0.018	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.006	0.001	13.199	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.043	-0.026	15.193	0.026	0.026	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.043	-0.029	17.248	0.049	0.049	0.000	0.000	0.000	0.000
53	A	58	GLY	0	0.003	0.010	18.879	0.038	0.038	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.015	0.015	19.760	0.004	0.004	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.043	0.017	18.431	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.870	-0.906	18.871	-0.305	-0.305	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.033	-0.009	16.054	0.032	0.032	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.018	0.012	13.652	0.030	0.030	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.896	-0.958	14.271	-0.614	-0.614	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.074	-0.031	15.666	0.056	0.056	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.019	0.007	11.643	0.097	0.097	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.054	0.030	9.864	0.123	0.123	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.898	0.954	12.022	0.350	0.350	0.000	0.000	0.000	0.000
64	A	69	HIS	0	-0.110	-0.065	13.376	0.121	0.121	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.005	0.004	10.113	0.167	0.167	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.060	-0.023	7.809	0.477	0.477	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.785	-0.892	1.760	-3.820	-13.686	22.843	-7.743	-5.234	-0.065
68	A	73	VAL	0	-0.032	-0.014	4.550	-0.373	-0.214	-0.001	-0.011	-0.146	0.000
69	A	74	ASP	-1	-0.773	-0.870	1.952	-29.089	-29.464	12.440	-5.630	-6.435	-0.060
70	A	75	ALA	0	-0.046	-0.007	2.670	-2.846	-0.065	0.958	-1.680	-2.059	-0.011
71	A	76	SER	0	-0.025	-0.028	3.558	-0.035	0.194	0.004	0.027	-0.260	0.000
72	A	77	ASP	-1	-0.859	-0.935	5.507	-0.434	-0.434	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.024	-0.019	8.684	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.071	-0.042	11.314	0.081	0.081	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.024	0.021	8.823	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.044	-0.018	8.760	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.118	0.052	5.754	0.276	0.276	0.000	0.000	0.000	0.000
78	A	83	PRO	0	-0.007	-0.018	7.184	0.393	0.393	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.032	0.020	9.400	0.377	0.377	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.046	0.037	8.855	0.221	0.221	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.033	-0.002	12.192	0.229	0.229	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.024	0.009	13.925	0.154	0.154	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.014	0.006	15.371	0.102	0.102	0.000	0.000	0.000	0.000
84	A	89	TYR	0	-0.048	-0.045	16.674	0.134	0.134	0.000	0.000	0.000	0.000
85	A	90	TRP	0	-0.062	-0.043	17.733	0.133	0.133	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.011	0.012	20.246	0.050	0.050	0.000	0.000	0.000	0.000
87	A	92	HIS	0	-0.005	0.003	18.644	0.076	0.076	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.019	0.004	18.632	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.909	-0.973	18.890	-0.651	-0.651	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.035	-0.012	15.026	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.018	-0.012	14.313	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.789	-0.880	14.222	-1.210	-1.210	0.000	0.000	0.000	0.000
93	A	98	VAL	0	-0.024	-0.011	14.457	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.000	-0.001	10.074	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.026	0.024	9.489	-0.444	-0.444	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.802	0.902	11.035	0.931	0.931	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.126	-0.071	9.527	0.315	0.315	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.008	0.006	7.501	-0.212	-0.212	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.021	0.014	5.328	-1.288	-1.288	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.913	-0.985	3.921	-3.955	-3.781	-0.001	-0.016	-0.157	0.000
101	A	106	VAL	0	-0.034	-0.014	5.624	1.016	1.016	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.087	-0.047	8.960	0.729	0.729	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.097	0.061	6.613	0.021	0.021	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.048	-0.042	8.087	0.389	0.389	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.804	-0.897	8.773	-1.279	-1.279	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.031	-0.029	11.098	0.112	0.112	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.923	-0.951	13.618	-0.395	-0.395	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.009	-0.001	13.635	0.068	0.068	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.085	-0.037	14.539	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.034	-0.004	12.079	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.040	0.005	10.694	0.277	0.277	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.042	0.024	13.723	0.199	0.199	0.000	0.000	0.000	0.000
113	A	118	HIS	0	0.029	0.035	16.528	0.037	0.037	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.026	-0.005	14.826	0.135	0.135	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.006	0.005	18.097	0.099	0.099	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.027	-0.009	19.874	0.080	0.080	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.855	0.938	21.701	0.574	0.574	0.000	0.000	0.000	0.000
118	A	123	TRP	0	-0.006	-0.016	20.962	0.103	0.103	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.008	0.018	24.161	0.038	0.038	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.043	-0.014	21.105	0.056	0.056	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.001	-0.010	22.663	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.901	-0.954	23.018	-0.558	-0.558	0.000	0.000	0.000	0.000
123	A	128	ILE	0	0.020	0.008	17.191	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.020	0.001	18.426	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.900	-0.957	19.232	-0.646	-0.646	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.046	-0.014	16.270	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.006	-0.006	13.167	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.029	-0.021	15.532	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.911	0.969	18.051	0.756	0.756	0.000	0.000	0.000	0.000
130	A	135	HIS	0	-0.100	-0.056	13.043	0.037	0.037	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.049	0.025	13.097	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.028	-0.007	13.684	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.007	0.022	14.100	0.197	0.197	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.039	0.008	16.677	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.798	0.892	19.728	0.576	0.576	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.047	0.030	15.740	0.014	0.014	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.858	0.928	17.621	0.543	0.543	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.743	-0.864	16.868	-0.667	-0.667	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.851	0.934	17.912	0.477	0.477	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.100	-0.063	19.646	0.073	0.073	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.037	-0.017	21.388	0.031	0.031	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.868	0.918	21.952	0.423	0.423	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.012	0.007	20.775	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.080	0.025	18.881	0.055	0.055	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.762	0.873	21.640	0.498	0.498	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.922	-0.970	25.009	-0.382	-0.382	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.016	0.024	21.070	0.033	0.033	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.013	0.013	24.843	0.020	0.020	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.887	0.939	26.323	0.389	0.389	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.911	-0.949	27.610	-0.354	-0.354	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.067	-0.044	26.019	0.025	0.025	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.015	0.010	29.425	0.010	0.010	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.014	0.014	26.581	0.036	0.036	0.000	0.000	0.000	0.000
154	A	159	GLN	0	0.009	-0.028	29.410	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.006	0.002	29.209	0.004	0.004	0.000	0.000	0.000	0.000
156	A	161	ILE	0	0.057	0.033	24.421	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	162	TYR	0	-0.038	-0.033	26.898	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.876	-0.932	28.540	-0.350	-0.350	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.005	24.891	0.007	0.007	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.058	0.030	22.543	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.845	-0.888	25.504	-0.389	-0.389	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.825	0.893	28.293	0.399	0.399	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.043	0.026	23.694	0.014	0.014	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.832	-0.930	24.186	-0.515	-0.515	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.070	-0.034	25.848	0.022	0.022	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.027	0.007	26.717	0.025	0.025	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.797	-0.889	21.444	-0.657	-0.657	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.925	0.958	25.773	0.406	0.406	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.006	0.008	28.690	0.023	0.023	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.002	0.014	24.414	0.027	0.027	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.013	-0.001	25.040	0.024	0.024	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.976	-0.979	28.897	-0.243	-0.243	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.013	0.003	31.246	0.020	0.020	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.022	0.012	29.075	0.019	0.019	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.888	0.945	30.459	0.294	0.294	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.929	-0.967	33.220	-0.187	-0.187	0.000	0.000	0.000	0.000
177	A	182	GLY	0	-0.009	-0.002	34.556	0.014	0.014	0.000	0.000	0.000	0.000
178	A	183	HIS	0	-0.109	-0.053	35.142	0.003	0.003	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.937	0.956	32.990	0.208	0.208	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.835	-0.910	33.257	-0.242	-0.242	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.907	0.927	33.913	0.208	0.208	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.032	0.018	28.334	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.885	-0.940	28.929	-0.321	-0.321	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.919	-0.950	29.648	-0.315	-0.315	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.018	-0.024	28.216	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.042	0.025	23.855	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.844	0.924	25.026	0.328	0.328	0.000	0.000	0.000	0.000
188	A	193	ARG	1	0.823	0.906	27.382	0.349	0.349	0.000	0.000	0.000	0.000
189	A	194	GLY	0	-0.010	0.015	23.127	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.041	-0.015	23.078	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.825	-0.923	17.557	-0.967	-0.967	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.007	-0.012	19.889	0.064	0.064	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.076	-0.033	16.414	0.152	0.152	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.031	0.028	18.251	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.014	-0.017	20.277	0.071	0.071	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.890	-0.953	21.814	-0.394	-0.394	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.976	-0.985	23.998	-0.365	-0.365	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.036	-0.014	25.424	0.017	0.017	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.006	-0.015	22.285	0.023	0.023	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.053	-0.017	22.812	0.005	0.005	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.062	0.030	20.365	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	207	PRO	0	0.007	-0.026	23.131	0.050	0.050	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.025	0.021	22.297	0.035	0.035	0.000	0.000	0.000	0.000
204	A	209	HIS	0	0.058	0.026	22.652	0.019	0.019	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.073	-0.028	27.117	0.033	0.033	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.031	0.009	28.723	0.022	0.022	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.022	0.017	28.639	0.018	0.018	0.000	0.000	0.000	0.000
208	A	213	GLN	0	0.019	0.004	30.645	0.018	0.018	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.823	0.909	32.947	0.208	0.208	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.027	0.035	34.135	0.009	0.009	0.000	0.000	0.000	0.000
211	A	216	HIS	0	-0.024	-0.007	33.209	0.013	0.013	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.029	0.002	32.185	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.894	-0.947	31.858	-0.204	-0.204	0.000	0.000	0.000	0.000
214	A	219	ILE	0	-0.040	-0.029	29.294	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.009	0.011	27.274	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.831	-0.926	26.536	-0.251	-0.251	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.082	-0.033	26.001	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.036	0.020	23.859	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.032	0.011	21.964	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.870	0.946	21.388	0.294	0.294	0.000	0.000	0.000	0.000
221	A	226	CYS	0	-0.134	-0.076	21.379	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.015	0.020	17.782	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.036	-0.008	17.544	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.876	-0.944	16.095	-0.532	-0.532	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.006	-0.012	18.061	0.049	0.049	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.068	-0.029	18.105	0.083	0.083	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.067	0.050	18.715	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.012	-0.021	19.921	0.058	0.058	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.752	-0.853	21.436	-0.265	-0.265	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.004	-0.013	23.167	0.018	0.018	0.000	0.000	0.000	0.000
231	A	236	TRP	0	-0.120	-0.054	24.913	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.048	0.030	23.699	0.031	0.031	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.112	-0.069	24.777	0.040	0.040	0.000	0.000	0.000	0.000
234	A	239	THR	0	0.057	0.020	22.794	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	240	PRO	0	0.007	-0.005	23.449	0.030	0.030	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.023	0.012	25.911	0.014	0.014	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.018	0.021	26.196	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	LEU	0	-0.020	0.005	28.435	0.011	0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	0.015	30.424	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.007	0.002	32.156	0.009	0.009	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.064	-0.058	33.078	0.008	0.008	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.045	-0.018	35.098	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	GLY	0	0.008	0.014	36.146	0.006	0.006	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.011	-0.005	34.899	0.009	0.009	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.053	0.016	34.950	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.913	-0.969	34.804	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.005	-0.007	30.039	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.007	0.011	30.266	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.852	-0.909	30.140	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.034	-0.015	27.631	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.019	0.005	25.230	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.001	0.001	25.084	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.830	0.906	25.411	0.091	0.091	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.055	-0.027	21.663	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.007	0.017	20.973	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.025	-0.007	21.103	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.852	-0.935	21.221	0.074	0.074	0.000	0.000	0.000	0.000
258	A	263	VAL	0	0.018	0.001	23.206	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.110	-0.064	24.126	0.006	0.006	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.051	0.041	23.838	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.828	0.881	25.004	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.699	-0.811	25.639	-0.078	-0.078	0.000	0.000	0.000	0.000
263	A	268	ASN	0	-0.030	-0.036	25.646	0.025	0.025	0.000	0.000	0.000	0.000
264	A	269	ILE	0	-0.137	-0.064	28.066	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	GLY	0	-0.001	0.001	29.281	0.019	0.019	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.781	0.868	30.331	0.055	0.055	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.098	0.035	29.416	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	PRO	0	0.017	-0.004	28.302	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	274	LEU	0	0.021	0.012	31.137	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.023	-0.012	33.624	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.032	-0.010	31.661	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.011	0.015	35.555	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.022	0.003	37.382	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	TRP	0	-0.026	-0.003	38.548	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.024	-0.022	39.373	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	GLY	0	-0.008	0.015	41.128	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	HIS	0	-0.026	-0.004	38.512	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	LEU	0	0.001	-0.019	41.303	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	GLU	-1	-0.905	-0.954	40.666	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.002	0.002	35.602	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.006	0.005	36.661	0.003	0.003	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.929	-0.966	37.570	0.001	0.001	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.045	-0.017	33.667	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	0.004	-0.006	31.112	0.006	0.006	0.000	0.000	0.000	0.000
285	A	290	LEU	0	-0.011	0.001	32.897	0.013	0.013	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.868	0.945	34.111	0.042	0.042	0.000	0.000	0.000	0.000
287	A	292	HIS	0	-0.070	-0.035	26.373	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	293	GLY	0	-0.037	-0.010	29.804	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.018	0.012	29.896	0.006	0.006	0.000	0.000	0.000	0.000
290	A	295	ASP	-1	-0.872	-0.944	29.747	0.118	0.118	0.000	0.000	0.000	0.000
291	A	296	VAL	0	0.015	0.007	32.314	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.064	-0.032	35.544	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.009	0.016	32.217	0.010	0.010	0.000	0.000	0.000	0.000
294	A	299	GLN	0	-0.024	-0.026	33.285	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.782	-0.885	32.632	0.009	0.009	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.902	0.954	31.291	0.025	0.025	0.000	0.000	0.000	0.000
297	A	302	PHE	0	-0.099	-0.058	33.605	0.002	0.002	0.000	0.000	0.000	0.000
298	A	303	GLY	0	-0.033	0.001	36.255	0.002	0.002	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.842	0.913	37.601	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	305	THR	0	-0.006	-0.021	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.018	-0.014	36.240	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	307	PHE	0	0.013	0.017	39.081	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.832	-0.900	42.072	0.024	0.024	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.035	-0.025	37.953	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	ALA	0	-0.001	0.015	42.506	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.029	0.019	44.696	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	312	ASP	-1	-0.875	-0.910	45.020	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	313	ASN	0	-0.081	-0.040	43.115	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	GLY	0	-0.056	-0.016	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	ASN	0	-0.085	-0.046	44.058	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.919	-0.971	47.862	0.002	0.002	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.892	-0.947	48.340	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	318	ILE	0	-0.013	-0.013	42.532	0.004	0.004	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.023	0.014	44.391	0.005	0.005	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.988	-0.981	45.752	0.018	0.018	0.000	0.000	0.000	0.000
316	A	321	VAL	0	-0.002	-0.011	42.404	0.007	0.007	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.006	-0.003	38.970	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.036	-0.021	42.689	0.007	0.007	0.000	0.000	0.000	0.000
319	A	324	LYS	1	0.893	0.959	45.201	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.058	-0.017	39.854	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)