FMO DATABASE

FMODB ID: 6N4KZ

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	OptAll
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	-4150336.531431
FMO2-HF: Nuclear repulsion	4030611.368545
FMO2-HF: Total energy	-119725.162886
FMO2-MP2: Total energy	-120081.307825

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.
-42.943	-45.935	27.912	-12.707	-12.213	-0.123

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 : -0.082 / 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	-0.051	-0.032	3.234	0.518	1.989	0.005	-0.785	-0.691	0.003
4	A	9	HIS	0	0.003	-0.010	6.533	-0.482	-0.482	0.000	0.000	0.000	0.000
5	A	10	HIS	0	-0.065	-0.024	8.156	0.297	0.297	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.055	0.022	11.946	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.016	-0.017	15.409	0.015	0.015	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.878	-0.927	17.933	0.120	0.120	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.045	0.018	18.712	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.067	0.034	15.853	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.932	0.964	16.470	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.841	0.910	18.853	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.040	0.029	14.348	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.001	-0.001	13.021	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.850	-0.899	16.732	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.002	-0.006	20.406	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.010	-0.010	16.398	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.821	0.893	18.429	0.201	0.201	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.050	-0.022	19.873	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.045	0.022	21.719	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	GLN	0	-0.075	-0.023	22.817	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	27	ASH	0	-0.058	-0.100	22.212	0.020	0.020	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.862	-0.928	22.462	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.890	-0.938	24.041	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.037	0.022	17.815	0.040	0.040	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.860	0.924	20.002	0.246	0.246	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.022	-0.016	21.683	0.039	0.039	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.004	-0.008	19.729	0.041	0.041	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.017	0.012	14.678	0.032	0.032	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.012	0.002	18.882	0.057	0.057	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.129	-0.065	22.093	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.013	0.008	19.074	0.017	0.017	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.056	-0.031	17.168	0.061	0.061	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.846	-0.922	11.161	1.013	1.013	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.013	-0.008	10.746	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.012	0.000	6.956	-0.569	-0.569	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.043	-0.008	8.647	0.164	0.164	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.028	0.016	9.431	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.816	-0.881	11.430	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.105	-0.066	13.675	0.011	0.011	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.001	-0.014	14.296	0.057	0.057	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.030	0.017	10.221	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.046	-0.038	9.382	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	49	THR	0	0.034	-0.004	7.032	0.203	0.203	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.006	-0.030	10.515	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	51	LEU	0	0.022	0.019	8.513	0.021	0.021	0.000	0.000	0.000	0.000
47	A	52	HIS	0	0.036	0.037	7.618	0.117	0.117	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.024	-0.014	11.973	0.026	0.026	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.028	0.025	15.042	0.025	0.025	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.023	-0.010	13.346	0.026	0.026	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.025	-0.014	15.306	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.028	-0.023	17.622	0.077	0.077	0.000	0.000	0.000	0.000
53	A	58	GLY	0	0.012	0.012	19.389	0.054	0.054	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.026	0.020	20.022	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.045	0.022	17.726	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.844	-0.900	18.966	-0.444	-0.444	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.045	-0.016	16.402	0.046	0.046	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.014	0.011	13.826	0.023	0.023	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.781	-0.892	14.436	-0.840	-0.840	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.060	-0.025	16.072	0.061	0.061	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.015	0.007	12.204	0.099	0.099	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.029	0.019	10.044	0.109	0.109	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.791	0.889	12.426	0.747	0.747	0.000	0.000	0.000	0.000
64	A	69	HIS	0	-0.103	-0.060	13.890	0.150	0.150	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.006	0.006	10.466	0.201	0.201	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.047	-0.025	8.301	0.386	0.386	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.789	-0.905	1.822	-7.593	-12.077	13.676	-5.154	-4.038	-0.056
68	A	73	VAL	0	-0.027	-0.018	4.807	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.784	-0.878	1.857	-31.239	-33.093	14.118	-6.128	-6.137	-0.067
70	A	75	ALA	0	-0.045	-0.014	3.111	-1.682	-0.205	0.113	-0.607	-0.982	-0.003
71	A	76	SER	0	-0.013	-0.002	3.564	0.127	0.375	0.001	-0.025	-0.224	0.000
72	A	77	ASP	-1	-0.843	-0.935	5.660	-0.551	-0.551	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.042	-0.029	8.940	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.071	-0.037	11.647	0.131	0.131	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.012	0.007	8.716	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.045	-0.017	8.229	-0.437	-0.437	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.103	0.060	5.239	0.364	0.364	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.011	-0.015	7.386	0.462	0.462	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.036	0.028	8.793	0.466	0.466	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.016	0.015	8.504	0.202	0.202	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.024	-0.010	12.101	0.285	0.285	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.019	0.007	13.865	0.195	0.195	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.014	-0.006	14.689	0.154	0.154	0.000	0.000	0.000	0.000
84	A	89	TYR	0	-0.025	-0.017	16.255	0.152	0.152	0.000	0.000	0.000	0.000
85	A	90	TRP	0	-0.052	-0.038	17.918	0.156	0.156	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.028	0.033	19.917	0.061	0.061	0.000	0.000	0.000	0.000
87	A	92	HIS	0	-0.024	-0.012	18.068	0.055	0.055	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.015	0.001	17.894	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.900	-0.967	18.004	-0.794	-0.794	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.034	-0.007	14.352	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.013	0.007	13.575	-0.197	-0.197	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.766	-0.869	13.250	-1.381	-1.381	0.000	0.000	0.000	0.000
93	A	98	VAL	0	-0.034	-0.016	14.219	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.000	0.010	9.600	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.029	0.020	9.273	-0.473	-0.473	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.726	0.864	10.776	1.122	1.122	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.114	-0.069	9.778	0.353	0.353	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.013	0.000	7.426	-0.134	-0.134	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.011	-0.001	4.932	-1.321	-1.321	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.853	-0.936	4.302	-3.038	-2.888	-0.001	-0.008	-0.141	0.000
101	A	106	VAL	0	-0.036	-0.033	5.781	0.795	0.795	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.088	-0.061	8.746	0.773	0.773	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.054	0.049	6.115	0.438	0.438	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.051	-0.035	7.877	0.368	0.368	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.791	-0.888	8.946	-1.311	-1.311	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.039	-0.049	11.311	0.103	0.103	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.915	-0.937	13.647	-0.392	-0.392	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.020	0.007	13.814	0.083	0.083	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.075	-0.028	14.602	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.071	0.020	11.995	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.042	0.003	10.434	0.298	0.298	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.038	0.020	13.459	0.208	0.208	0.000	0.000	0.000	0.000
113	A	118	HIS	0	-0.003	0.006	16.082	0.050	0.050	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.029	0.000	14.344	0.136	0.136	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.022	0.012	17.682	0.110	0.110	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.019	-0.009	19.538	0.094	0.094	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.813	0.917	21.231	0.625	0.625	0.000	0.000	0.000	0.000
118	A	123	TRP	0	-0.006	-0.019	20.451	0.127	0.127	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.008	0.020	23.911	0.038	0.038	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.063	-0.031	20.426	0.061	0.061	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.004	0.003	22.056	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.872	-0.949	22.432	-0.630	-0.630	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.012	0.004	16.866	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.024	-0.006	18.015	-0.109	-0.109	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.909	-0.966	19.208	-0.671	-0.671	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.043	-0.016	15.864	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.006	-0.001	12.876	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.002	-0.010	15.306	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.901	0.959	17.629	0.786	0.786	0.000	0.000	0.000	0.000
130	A	135	HIS	0	-0.069	-0.045	12.815	0.039	0.039	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.026	0.026	13.213	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.038	-0.013	13.829	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.013	0.019	14.136	0.195	0.195	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.013	-0.005	16.984	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.750	0.854	20.140	0.548	0.548	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.050	0.043	15.783	0.035	0.035	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.834	0.898	17.209	0.558	0.558	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.767	-0.869	16.881	-0.661	-0.661	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.839	0.921	18.041	0.491	0.491	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.093	-0.057	19.650	0.081	0.081	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.020	0.004	21.516	0.037	0.037	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.791	0.864	22.170	0.447	0.447	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.052	0.027	20.822	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.041	0.014	18.447	0.057	0.057	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.781	0.885	21.253	0.497	0.497	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.841	-0.902	24.820	-0.386	-0.386	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.044	0.018	20.833	0.036	0.036	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.016	0.021	24.671	0.019	0.019	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.863	0.922	26.129	0.400	0.400	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.895	-0.927	27.275	-0.374	-0.374	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.053	-0.029	25.770	0.014	0.014	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.008	0.016	28.834	0.005	0.005	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.007	0.014	25.877	0.040	0.040	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.022	-0.041	28.878	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.015	0.011	28.708	0.006	0.006	0.000	0.000	0.000	0.000
156	A	161	ILE	0	0.061	0.037	23.876	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	162	TYR	0	-0.040	-0.038	26.372	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.891	-0.935	28.334	-0.364	-0.364	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.005	0.000	24.321	0.013	0.013	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.047	0.018	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.858	-0.903	25.329	-0.397	-0.397	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.823	0.898	28.392	0.415	0.415	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.046	0.031	23.628	0.017	0.017	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.777	-0.886	24.274	-0.481	-0.481	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.060	-0.028	25.728	0.028	0.028	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.007	-0.002	26.580	0.028	0.028	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.803	-0.894	21.223	-0.648	-0.648	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.834	0.909	25.468	0.430	0.430	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.026	0.013	28.547	0.022	0.022	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.019	0.008	24.224	0.029	0.029	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.030	-0.011	24.733	0.025	0.025	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.975	-0.985	28.661	-0.229	-0.229	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.011	-0.010	31.353	0.020	0.020	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.017	0.004	29.094	0.019	0.019	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.866	0.942	29.841	0.270	0.270	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.917	-0.950	33.415	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	182	GLY	0	0.006	0.008	34.720	0.014	0.014	0.000	0.000	0.000	0.000
178	A	183	HIS	0	-0.036	-0.020	35.230	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.840	0.896	32.535	0.190	0.190	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.832	-0.908	32.907	-0.232	-0.232	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.840	0.892	33.636	0.196	0.196	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.025	0.016	28.715	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.867	-0.919	28.800	-0.306	-0.306	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.882	-0.928	29.306	-0.322	-0.322	0.000	0.000	0.000	0.000
185	A	190	PHE	0	0.017	-0.016	28.489	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.038	0.030	23.910	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.814	0.895	25.244	0.311	0.311	0.000	0.000	0.000	0.000
188	A	193	ARG	1	0.767	0.876	27.562	0.340	0.340	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.008	0.012	23.431	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.039	-0.014	22.741	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.833	-0.921	17.870	-0.877	-0.877	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.009	-0.020	20.144	0.063	0.063	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.057	-0.035	16.666	0.145	0.145	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.011	0.026	18.901	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.027	0.007	20.737	0.064	0.064	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.856	-0.939	22.394	-0.333	-0.333	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.943	-0.981	24.410	-0.330	-0.330	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.040	-0.010	25.830	0.016	0.016	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.019	-0.003	22.861	0.027	0.027	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.054	-0.015	23.235	0.004	0.004	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.079	0.014	20.957	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	207	PRO	0	0.036	-0.004	23.161	0.047	0.047	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.030	0.020	22.630	0.034	0.034	0.000	0.000	0.000	0.000
204	A	209	HIS	0	0.027	0.033	22.856	0.008	0.008	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.077	-0.029	27.147	0.031	0.031	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.030	0.003	28.870	0.020	0.020	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.002	0.002	28.535	0.019	0.019	0.000	0.000	0.000	0.000
208	A	213	GLN	0	0.035	0.008	30.550	0.021	0.021	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.822	0.915	33.006	0.172	0.172	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.050	0.046	34.355	0.007	0.007	0.000	0.000	0.000	0.000
211	A	216	HIS	0	-0.010	0.005	33.019	0.009	0.009	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	-0.010	32.533	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.832	-0.899	31.908	-0.184	-0.184	0.000	0.000	0.000	0.000
214	A	219	ILE	0	-0.041	-0.026	29.226	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.009	0.016	27.579	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.818	-0.927	26.719	-0.195	-0.195	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.099	-0.047	26.545	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.044	0.020	24.128	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.025	0.010	22.249	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.884	0.953	21.571	0.256	0.256	0.000	0.000	0.000	0.000
221	A	226	CYS	0	-0.122	-0.062	21.657	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.027	0.020	17.921	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.029	-0.007	17.561	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.833	-0.920	16.439	-0.290	-0.290	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.026	-0.028	18.356	0.032	0.032	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.088	-0.049	18.332	0.078	0.078	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.051	0.049	19.039	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.023	-0.029	19.976	0.048	0.048	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.762	-0.856	21.693	-0.193	-0.193	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.006	-0.019	23.494	0.024	0.024	0.000	0.000	0.000	0.000
231	A	236	TRP	0	-0.122	-0.057	25.439	0.022	0.022	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.037	0.024	24.227	0.030	0.030	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.122	-0.072	25.312	0.035	0.035	0.000	0.000	0.000	0.000
234	A	239	THR	0	0.058	0.031	22.936	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	240	PRO	0	0.012	-0.011	23.721	0.020	0.020	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.030	0.018	26.362	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.022	0.017	26.444	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	243	LEU	0	-0.029	0.010	28.516	0.003	0.003	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.005	0.005	30.824	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.000	-0.006	32.328	0.005	0.005	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.035	-0.035	33.626	0.009	0.009	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.036	-0.016	35.596	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	GLY	0	0.013	0.019	36.778	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.020	-0.009	34.782	0.007	0.007	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.052	0.022	34.870	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.905	-0.959	34.691	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.013	-0.001	30.409	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.008	0.008	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.820	-0.892	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.048	-0.025	27.929	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.009	-0.003	25.448	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.015	-0.005	25.075	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.821	0.897	25.480	0.039	0.039	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.052	-0.019	21.680	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.030	0.022	20.674	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.019	-0.003	20.864	0.010	0.010	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.825	-0.914	21.332	0.202	0.202	0.000	0.000	0.000	0.000
258	A	263	VAL	0	-0.007	-0.013	23.265	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.102	-0.058	24.445	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.066	0.055	23.883	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.738	0.829	25.197	-0.159	-0.159	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.682	-0.795	25.938	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	268	ASN	0	-0.016	-0.018	26.103	0.033	0.033	0.000	0.000	0.000	0.000
264	A	269	ILE	0	-0.152	-0.081	28.354	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	GLY	0	0.012	0.008	29.289	0.012	0.012	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.753	0.844	30.341	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.096	0.038	29.532	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	273	PRO	0	0.032	-0.001	28.743	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	274	LEU	0	0.021	0.020	31.702	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.024	-0.018	33.566	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.017	-0.001	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.023	0.016	35.892	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.001	-0.006	37.674	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	279	TRP	0	-0.014	-0.002	39.087	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.022	-0.013	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	GLY	0	0.017	0.024	41.549	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	282	HIS	0	-0.024	-0.018	38.843	0.002	0.002	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.008	-0.019	40.870	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	GLU	-1	-0.887	-0.944	40.274	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.012	0.003	35.545	0.004	0.004	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.010	0.007	36.432	0.008	0.008	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.932	-0.960	37.426	0.037	0.037	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.044	-0.031	33.731	0.010	0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.005	-0.005	31.267	0.007	0.007	0.000	0.000	0.000	0.000
285	A	290	LEU	0	-0.020	-0.010	32.973	0.017	0.017	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.826	0.905	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	292	HIS	0	-0.045	-0.020	26.447	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	293	GLY	0	-0.030	-0.009	29.664	0.013	0.013	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.020	0.013	30.125	0.016	0.016	0.000	0.000	0.000	0.000
290	A	295	ASP	-1	-0.812	-0.902	29.192	0.195	0.195	0.000	0.000	0.000	0.000
291	A	296	VAL	0	-0.015	-0.008	32.128	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.042	-0.021	35.141	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.008	0.009	32.249	0.010	0.010	0.000	0.000	0.000	0.000
294	A	299	GLN	0	-0.021	-0.012	33.518	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.776	-0.870	32.649	0.064	0.064	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.889	0.940	30.661	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	302	PHE	0	-0.091	-0.052	33.640	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	GLY	0	-0.021	0.005	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.766	0.877	37.757	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	305	THR	0	0.019	-0.011	37.291	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.005	-0.017	36.183	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	307	PHE	0	0.016	0.017	39.037	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.797	-0.874	41.476	0.059	0.059	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.007	-0.004	38.063	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	310	ALA	0	-0.004	0.017	42.521	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	ILE	0	-0.005	-0.006	44.614	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	ASP	-1	-0.885	-0.941	44.487	0.030	0.030	0.000	0.000	0.000	0.000
308	A	313	ASN	0	-0.074	-0.043	43.495	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	314	GLY	0	-0.029	-0.005	47.553	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	315	ASN	0	-0.061	-0.025	44.284	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.909	-0.970	47.418	0.029	0.029	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.931	-0.967	47.988	0.018	0.018	0.000	0.000	0.000	0.000
313	A	318	ILE	0	-0.020	-0.006	42.372	0.005	0.005	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.024	0.015	44.118	0.007	0.007	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.866	-0.900	46.026	0.052	0.052	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.043	0.013	42.289	0.007	0.007	0.000	0.000	0.000	0.000
317	A	322	LEU	0	0.009	0.012	38.947	0.007	0.007	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.062	-0.028	42.456	0.008	0.008	0.000	0.000	0.000	0.000
319	A	324	LYS	1	0.743	0.861	45.082	-0.044	-0.044	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.081	-0.038	39.709	0.016	0.016	0.000	0.000	0.000	0.000

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