FMO DATABASE

FMODB ID: 8JZ9Y

Calculation Name: 4XL5-C-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2778410.88118
FMO2-HF: Nuclear repulsion	2686693.407683
FMO2-HF: Total energy	-91717.473497
FMO2-MP2: Total energy	-91991.173766

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:14:ACE )

Summations of interaction energy for fragment #1(C:14:ACE )

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.
-0.476	1.953	0.154	-1.16	-1.424	-0.005

Interaction energy analysis for fragmet #1(C:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.027

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	16	VAL	0	0.116	0.062	3.831	0.037	1.303	-0.007	-0.607	-0.653	-0.002
4	C	17	GLU	-1	-0.970	-0.974	2.917	-0.602	0.445	0.161	-0.521	-0.686	-0.003
5	C	18	MET	0	0.009	0.000	4.000	-0.013	0.103	0.000	-0.032	-0.085	0.000
6	C	19	TYR	0	0.002	-0.003	5.930	0.252	0.252	0.000	0.000	0.000	0.000
7	C	20	ILE	0	0.044	0.026	8.082	0.140	0.140	0.000	0.000	0.000	0.000
8	C	21	LYS	1	0.974	0.994	8.105	0.421	0.421	0.000	0.000	0.000	0.000
9	C	22	ASN	0	-0.047	-0.046	9.935	0.094	0.094	0.000	0.000	0.000	0.000
10	C	23	LEU	0	0.013	0.005	12.016	0.042	0.042	0.000	0.000	0.000	0.000
11	C	24	GLN	0	-0.061	-0.033	13.142	0.029	0.029	0.000	0.000	0.000	0.000
12	C	25	ASP	-1	-0.945	-0.957	15.038	-0.206	-0.206	0.000	0.000	0.000	0.000
13	C	26	ASP	-1	-0.827	-0.907	16.583	-0.091	-0.091	0.000	0.000	0.000	0.000
14	C	27	SER	0	-0.059	-0.040	19.358	0.015	0.015	0.000	0.000	0.000	0.000
15	C	28	PRO	0	0.097	0.034	19.423	-0.023	-0.023	0.000	0.000	0.000	0.000
16	C	29	PRO	0	0.024	0.011	20.153	-0.015	-0.015	0.000	0.000	0.000	0.000
17	C	30	VAL	0	-0.051	-0.010	14.542	-0.029	-0.029	0.000	0.000	0.000	0.000
18	C	31	ARG	1	0.791	0.867	15.631	0.087	0.087	0.000	0.000	0.000	0.000
19	C	32	VAL	0	0.000	0.002	16.815	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	33	TYR	0	-0.028	-0.034	16.310	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	34	ALA	0	-0.031	-0.002	12.634	-0.054	-0.054	0.000	0.000	0.000	0.000
22	C	35	ALA	0	0.043	0.017	13.344	-0.022	-0.022	0.000	0.000	0.000	0.000
23	C	36	PHE	0	0.012	-0.003	15.809	0.003	0.003	0.000	0.000	0.000	0.000
24	C	37	ALA	0	-0.061	-0.034	11.774	0.008	0.008	0.000	0.000	0.000	0.000
25	C	38	LEU	0	-0.036	-0.026	9.351	-0.030	-0.030	0.000	0.000	0.000	0.000
26	C	39	GLY	0	0.055	0.036	12.444	0.039	0.039	0.000	0.000	0.000	0.000
27	C	40	LYS	1	0.870	0.947	13.971	0.253	0.253	0.000	0.000	0.000	0.000
28	C	41	ILE	0	-0.077	-0.049	8.339	-0.023	-0.023	0.000	0.000	0.000	0.000
29	C	42	GLY	0	0.056	0.039	11.870	0.040	0.040	0.000	0.000	0.000	0.000
30	C	43	ASP	-1	-0.865	-0.931	8.516	0.195	0.195	0.000	0.000	0.000	0.000
31	C	44	GLU	-1	-0.739	-0.876	11.581	0.051	0.051	0.000	0.000	0.000	0.000
32	C	45	ARG	1	0.838	0.917	4.909	-0.678	-0.678	0.000	0.000	0.000	0.000
33	C	46	ALA	0	-0.013	-0.016	11.193	-0.010	-0.010	0.000	0.000	0.000	0.000
34	C	47	VAL	0	0.044	0.029	12.719	-0.019	-0.019	0.000	0.000	0.000	0.000
35	C	48	GLU	-1	-0.904	-0.958	15.910	0.022	0.022	0.000	0.000	0.000	0.000
36	C	49	PRO	0	-0.083	-0.046	12.596	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	50	LEU	0	0.034	0.015	15.006	-0.019	-0.019	0.000	0.000	0.000	0.000
38	C	51	ILE	0	0.048	0.027	17.347	0.000	0.000	0.000	0.000	0.000	0.000
39	C	52	LYS	1	0.846	0.931	18.187	0.007	0.007	0.000	0.000	0.000	0.000
40	C	53	ALA	0	0.047	0.021	18.146	0.001	0.001	0.000	0.000	0.000	0.000
41	C	54	LEU	0	0.015	0.022	20.180	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	55	LYS	1	0.869	0.929	23.254	0.038	0.038	0.000	0.000	0.000	0.000
43	C	56	ASP	-1	-0.779	-0.842	21.419	-0.105	-0.105	0.000	0.000	0.000	0.000
44	C	57	GLU	-1	-0.902	-0.957	23.928	-0.067	-0.067	0.000	0.000	0.000	0.000
45	C	58	ASP	-1	-0.881	-0.954	24.059	-0.106	-0.106	0.000	0.000	0.000	0.000
46	C	59	ALA	0	0.044	0.006	25.118	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	60	SER	0	0.013	0.009	24.372	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	61	VAL	0	-0.072	-0.022	19.713	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.763	0.863	21.665	0.062	0.062	0.000	0.000	0.000	0.000
50	C	63	TYR	0	0.006	0.011	23.958	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	64	ALA	0	0.007	-0.005	19.562	0.000	0.000	0.000	0.000	0.000	0.000
52	C	65	ALA	0	-0.024	-0.015	19.097	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	66	ALA	0	0.016	-0.002	20.157	0.006	0.006	0.000	0.000	0.000	0.000
54	C	67	THR	0	-0.031	-0.012	21.203	0.006	0.006	0.000	0.000	0.000	0.000
55	C	68	ALA	0	-0.055	-0.027	16.680	0.003	0.003	0.000	0.000	0.000	0.000
56	C	69	LEU	0	-0.020	-0.025	18.321	0.008	0.008	0.000	0.000	0.000	0.000
57	C	70	GLY	0	0.023	0.023	20.035	0.013	0.013	0.000	0.000	0.000	0.000
58	C	71	GLN	0	-0.051	-0.032	18.606	-0.012	-0.012	0.000	0.000	0.000	0.000
59	C	72	ILE	0	-0.096	-0.037	14.460	0.002	0.002	0.000	0.000	0.000	0.000
60	C	73	GLY	0	0.026	0.023	17.840	0.014	0.014	0.000	0.000	0.000	0.000
61	C	74	ASP	-1	-0.843	-0.910	18.734	0.028	0.028	0.000	0.000	0.000	0.000
62	C	75	GLU	-1	-0.869	-0.951	20.867	0.013	0.013	0.000	0.000	0.000	0.000
63	C	76	ARG	1	0.806	0.891	16.766	-0.045	-0.045	0.000	0.000	0.000	0.000
64	C	77	ALA	0	-0.036	-0.020	21.294	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	78	VAL	0	0.022	0.022	23.217	-0.006	-0.006	0.000	0.000	0.000	0.000
66	C	79	GLU	-1	-0.907	-0.960	26.829	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	80	PRO	0	-0.075	-0.051	23.974	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	81	LEU	0	0.053	0.022	23.907	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	82	ILE	0	0.043	0.031	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	83	LYS	1	0.850	0.930	29.377	0.025	0.025	0.000	0.000	0.000	0.000
71	C	84	ALA	0	0.017	0.009	27.625	0.000	0.000	0.000	0.000	0.000	0.000
72	C	85	LEU	0	0.025	0.025	29.750	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	86	LYS	1	0.844	0.912	32.785	0.024	0.024	0.000	0.000	0.000	0.000
74	C	87	ASP	-1	-0.796	-0.851	29.618	-0.056	-0.056	0.000	0.000	0.000	0.000
75	C	88	GLU	-1	-0.925	-0.967	32.565	-0.044	-0.044	0.000	0.000	0.000	0.000
76	C	89	ASP	-1	-0.851	-0.935	30.914	-0.066	-0.066	0.000	0.000	0.000	0.000
77	C	90	GLY	0	0.066	0.023	32.539	0.001	0.001	0.000	0.000	0.000	0.000
78	C	91	TYR	0	0.011	0.015	29.712	0.000	0.000	0.000	0.000	0.000	0.000
79	C	92	VAL	0	-0.043	-0.016	27.283	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	93	ARG	1	0.763	0.873	29.008	0.041	0.041	0.000	0.000	0.000	0.000
81	C	94	THR	0	-0.032	-0.031	30.773	0.004	0.004	0.000	0.000	0.000	0.000
82	C	95	ALA	0	0.002	-0.003	25.757	0.001	0.001	0.000	0.000	0.000	0.000
83	C	96	ALA	0	-0.042	-0.014	26.922	0.000	0.000	0.000	0.000	0.000	0.000
84	C	97	ALA	0	0.010	-0.011	28.324	0.004	0.004	0.000	0.000	0.000	0.000
85	C	98	GLU	-1	-0.922	-0.949	27.092	-0.069	-0.069	0.000	0.000	0.000	0.000
86	C	99	ALA	0	0.005	0.001	24.511	0.002	0.002	0.000	0.000	0.000	0.000
87	C	100	LEU	0	-0.044	-0.027	26.054	0.005	0.005	0.000	0.000	0.000	0.000
88	C	101	GLY	0	0.024	0.016	28.449	0.005	0.005	0.000	0.000	0.000	0.000
89	C	102	GLN	0	-0.045	-0.025	24.233	0.000	0.000	0.000	0.000	0.000	0.000
90	C	103	ILE	0	-0.058	-0.023	23.453	0.004	0.004	0.000	0.000	0.000	0.000
91	C	104	GLY	0	0.014	0.008	25.877	0.005	0.005	0.000	0.000	0.000	0.000
92	C	105	ASP	-1	-0.813	-0.902	27.989	0.003	0.003	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.826	-0.925	29.936	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	107	ARG	1	0.852	0.926	26.990	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	108	ALA	0	-0.027	-0.012	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	109	VAL	0	0.005	0.011	33.011	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	110	GLU	-1	-0.881	-0.956	36.441	-0.011	-0.011	0.000	0.000	0.000	0.000
98	C	111	PRO	0	-0.067	-0.047	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	112	LEU	0	0.050	0.021	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	113	ILE	0	0.025	0.018	36.505	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	114	LYS	1	0.865	0.931	39.230	0.016	0.016	0.000	0.000	0.000	0.000
102	C	115	ALA	0	0.026	0.025	36.722	0.000	0.000	0.000	0.000	0.000	0.000
103	C	116	LEU	0	0.010	0.014	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	117	LYS	1	0.850	0.919	41.319	0.019	0.019	0.000	0.000	0.000	0.000
105	C	118	ASP	-1	-0.778	-0.856	38.088	-0.035	-0.035	0.000	0.000	0.000	0.000
106	C	119	GLU	-1	-0.940	-0.977	41.069	-0.029	-0.029	0.000	0.000	0.000	0.000
107	C	120	ASP	-1	-0.872	-0.940	37.842	-0.044	-0.044	0.000	0.000	0.000	0.000
108	C	121	PRO	0	0.034	-0.004	39.783	0.000	0.000	0.000	0.000	0.000	0.000
109	C	122	TRP	0	0.016	0.006	33.992	0.002	0.002	0.000	0.000	0.000	0.000
110	C	123	VAL	0	-0.008	0.020	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	124	ARG	1	0.762	0.852	36.696	0.029	0.029	0.000	0.000	0.000	0.000
112	C	125	LEU	0	-0.043	-0.018	36.333	0.001	0.001	0.000	0.000	0.000	0.000
113	C	126	THR	0	-0.044	-0.045	31.938	0.000	0.000	0.000	0.000	0.000	0.000
114	C	127	ALA	0	0.007	0.013	34.398	0.000	0.000	0.000	0.000	0.000	0.000
115	C	128	ALA	0	0.011	-0.001	36.036	0.002	0.002	0.000	0.000	0.000	0.000
116	C	129	ARG	1	0.799	0.895	30.406	0.052	0.052	0.000	0.000	0.000	0.000
117	C	130	ALA	0	0.010	0.005	32.410	0.002	0.002	0.000	0.000	0.000	0.000
118	C	131	LEU	0	-0.041	-0.026	33.664	0.003	0.003	0.000	0.000	0.000	0.000
119	C	132	GLY	0	-0.001	-0.013	36.669	0.002	0.002	0.000	0.000	0.000	0.000
120	C	133	GLU	-1	-0.934	-0.975	30.949	-0.040	-0.040	0.000	0.000	0.000	0.000
121	C	134	ILE	0	-0.053	-0.004	31.504	0.002	0.002	0.000	0.000	0.000	0.000
122	C	135	GLY	0	0.027	0.005	34.035	0.002	0.002	0.000	0.000	0.000	0.000
123	C	136	ASP	-1	-0.838	-0.915	37.130	-0.005	-0.005	0.000	0.000	0.000	0.000
124	C	137	GLU	-1	-0.832	-0.912	38.828	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	138	ARG	1	0.833	0.905	37.688	0.005	0.005	0.000	0.000	0.000	0.000
126	C	139	ALA	0	-0.005	0.008	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	140	VAL	0	-0.018	-0.002	42.086	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	141	GLU	-1	-0.877	-0.961	45.130	-0.012	-0.012	0.000	0.000	0.000	0.000
129	C	142	PRO	0	-0.038	-0.021	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	143	LEU	0	0.043	0.029	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	144	ILE	0	0.010	-0.002	44.688	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	145	LYS	1	0.836	0.926	47.964	0.013	0.013	0.000	0.000	0.000	0.000
133	C	146	ALA	0	0.038	0.027	44.456	0.000	0.000	0.000	0.000	0.000	0.000
134	C	147	LEU	0	-0.020	0.000	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	148	LYS	1	0.848	0.911	48.525	0.016	0.016	0.000	0.000	0.000	0.000
136	C	149	ASP	-1	-0.784	-0.829	45.615	-0.026	-0.026	0.000	0.000	0.000	0.000
137	C	150	GLU	-1	-0.864	-0.940	48.476	-0.021	-0.021	0.000	0.000	0.000	0.000
138	C	151	ASP	-1	-0.873	-0.948	44.023	-0.033	-0.033	0.000	0.000	0.000	0.000
139	C	152	PRO	0	0.037	0.006	46.388	0.001	0.001	0.000	0.000	0.000	0.000
140	C	153	TRP	0	-0.004	-0.016	41.363	0.000	0.000	0.000	0.000	0.000	0.000
141	C	154	VAL	0	0.007	0.015	41.643	0.000	0.000	0.000	0.000	0.000	0.000
142	C	155	ARG	1	0.775	0.890	43.005	0.024	0.024	0.000	0.000	0.000	0.000
143	C	156	LEU	0	-0.024	-0.008	41.601	0.001	0.001	0.000	0.000	0.000	0.000
144	C	157	THR	0	-0.063	-0.046	38.196	0.000	0.000	0.000	0.000	0.000	0.000
145	C	158	ALA	0	0.014	0.014	40.917	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	ALA	0	0.011	-0.001	43.102	0.001	0.001	0.000	0.000	0.000	0.000
147	C	160	ARG	1	0.891	0.944	38.556	0.033	0.033	0.000	0.000	0.000	0.000
148	C	161	ALA	0	0.035	0.017	39.243	0.001	0.001	0.000	0.000	0.000	0.000
149	C	162	LEU	0	-0.015	-0.004	40.530	0.002	0.002	0.000	0.000	0.000	0.000
150	C	163	GLY	0	-0.014	-0.011	43.735	0.001	0.001	0.000	0.000	0.000	0.000
151	C	164	GLN	0	-0.067	-0.035	36.172	0.001	0.001	0.000	0.000	0.000	0.000
152	C	165	ILE	0	-0.041	0.009	39.268	0.001	0.001	0.000	0.000	0.000	0.000
153	C	166	GLY	0	-0.002	-0.003	41.492	0.001	0.001	0.000	0.000	0.000	0.000
154	C	167	ASP	-1	-0.779	-0.852	44.602	-0.007	-0.007	0.000	0.000	0.000	0.000
155	C	168	GLU	-1	-0.856	-0.948	46.874	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	169	ARG	1	0.717	0.813	46.960	0.008	0.008	0.000	0.000	0.000	0.000
157	C	170	ALA	0	0.005	0.007	47.951	0.000	0.000	0.000	0.000	0.000	0.000
158	C	171	VAL	0	0.005	0.007	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	172	GLU	-1	-0.906	-0.968	52.469	-0.010	-0.010	0.000	0.000	0.000	0.000
160	C	173	PRO	0	-0.050	-0.035	51.368	0.000	0.000	0.000	0.000	0.000	0.000
161	C	174	LEU	0	0.063	0.035	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	175	ILE	0	-0.016	-0.009	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	176	LYS	1	0.868	0.937	55.116	0.012	0.012	0.000	0.000	0.000	0.000
164	C	177	ALA	0	0.072	0.040	50.789	0.000	0.000	0.000	0.000	0.000	0.000
165	C	178	LEU	0	-0.007	0.009	52.386	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	179	LYS	1	0.857	0.915	54.111	0.014	0.014	0.000	0.000	0.000	0.000
167	C	180	ASP	-1	-0.799	-0.852	51.801	-0.021	-0.021	0.000	0.000	0.000	0.000
168	C	181	GLU	-1	-0.893	-0.957	53.804	-0.020	-0.020	0.000	0.000	0.000	0.000
169	C	182	ASP	-1	-0.826	-0.918	48.813	-0.027	-0.027	0.000	0.000	0.000	0.000
170	C	183	ALA	0	0.020	-0.010	50.827	0.000	0.000	0.000	0.000	0.000	0.000
171	C	184	SER	0	-0.042	-0.025	45.714	0.000	0.000	0.000	0.000	0.000	0.000
172	C	185	VAL	0	-0.004	0.016	46.791	0.000	0.000	0.000	0.000	0.000	0.000
173	C	186	ARG	1	0.774	0.884	48.363	0.020	0.020	0.000	0.000	0.000	0.000
174	C	187	LYS	1	0.914	0.956	44.012	0.029	0.029	0.000	0.000	0.000	0.000
175	C	188	ALA	0	-0.038	-0.029	44.427	0.000	0.000	0.000	0.000	0.000	0.000
176	C	189	ALA	0	0.031	0.019	45.958	0.001	0.001	0.000	0.000	0.000	0.000
177	C	190	ALA	0	0.005	-0.009	48.825	0.001	0.001	0.000	0.000	0.000	0.000
178	C	191	VAL	0	-0.088	-0.047	43.245	0.001	0.001	0.000	0.000	0.000	0.000
179	C	192	ALA	0	0.039	0.027	45.263	0.001	0.001	0.000	0.000	0.000	0.000
180	C	193	LEU	0	-0.005	0.003	46.194	0.001	0.001	0.000	0.000	0.000	0.000
181	C	194	GLY	0	-0.033	-0.021	48.501	0.001	0.001	0.000	0.000	0.000	0.000
182	C	195	GLN	0	-0.118	-0.061	40.698	0.001	0.001	0.000	0.000	0.000	0.000
183	C	196	ILE	0	0.029	0.028	45.693	0.001	0.001	0.000	0.000	0.000	0.000
184	C	197	GLY	0	0.009	0.015	47.653	0.001	0.001	0.000	0.000	0.000	0.000
185	C	198	ASP	-1	-0.794	-0.888	50.373	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	199	GLU	-1	-0.870	-0.962	53.224	-0.008	-0.008	0.000	0.000	0.000	0.000
187	C	200	ARG	1	0.824	0.910	54.914	0.008	0.008	0.000	0.000	0.000	0.000
188	C	201	ALA	0	0.017	0.006	53.904	0.000	0.000	0.000	0.000	0.000	0.000
189	C	202	VAL	0	-0.011	0.000	55.898	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	203	GLU	-1	-0.908	-0.963	57.990	-0.010	-0.010	0.000	0.000	0.000	0.000
191	C	204	PRO	0	-0.028	-0.018	57.036	0.000	0.000	0.000	0.000	0.000	0.000
192	C	205	LEU	0	0.024	0.017	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	206	ILE	0	0.020	0.009	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	207	LYS	1	0.901	0.942	59.619	0.011	0.011	0.000	0.000	0.000	0.000
195	C	208	ALA	0	0.063	0.049	55.298	0.000	0.000	0.000	0.000	0.000	0.000
196	C	209	LEU	0	-0.028	-0.005	55.881	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	210	LYS	1	0.775	0.880	58.080	0.013	0.013	0.000	0.000	0.000	0.000
198	C	211	ASP	-1	-0.746	-0.827	55.559	-0.019	-0.019	0.000	0.000	0.000	0.000
199	C	212	GLU	-1	-0.872	-0.952	56.859	-0.018	-0.018	0.000	0.000	0.000	0.000
200	C	213	ASP	-1	-0.818	-0.915	51.472	-0.025	-0.025	0.000	0.000	0.000	0.000
201	C	214	GLU	-1	-0.972	-0.999	51.498	-0.023	-0.023	0.000	0.000	0.000	0.000
202	C	215	TYR	0	-0.029	-0.024	48.097	0.000	0.000	0.000	0.000	0.000	0.000
203	C	216	VAL	0	-0.030	-0.012	50.060	0.000	0.000	0.000	0.000	0.000	0.000
204	C	217	ARG	1	0.840	0.952	51.701	0.019	0.019	0.000	0.000	0.000	0.000
205	C	218	GLN	0	-0.024	-0.029	49.155	0.000	0.000	0.000	0.000	0.000	0.000
206	C	219	ARG	1	0.931	0.962	43.801	0.026	0.026	0.000	0.000	0.000	0.000
207	C	220	ALA	0	0.069	0.047	49.428	0.001	0.001	0.000	0.000	0.000	0.000
208	C	221	ALA	0	-0.012	-0.012	52.614	0.001	0.001	0.000	0.000	0.000	0.000
209	C	222	SER	0	-0.059	-0.035	48.113	0.000	0.000	0.000	0.000	0.000	0.000
210	C	223	ALA	0	-0.007	0.007	49.453	0.001	0.001	0.000	0.000	0.000	0.000
211	C	224	LEU	0	-0.016	-0.004	50.359	0.001	0.001	0.000	0.000	0.000	0.000
212	C	225	GLY	0	-0.021	-0.018	51.880	0.001	0.001	0.000	0.000	0.000	0.000
213	C	226	LYS	1	0.904	0.955	43.978	0.018	0.018	0.000	0.000	0.000	0.000
214	C	227	ILE	0	-0.005	0.016	49.890	0.001	0.001	0.000	0.000	0.000	0.000
215	C	228	GLY	0	0.010	0.021	52.502	0.001	0.001	0.000	0.000	0.000	0.000
216	C	229	GLY	0	0.067	0.019	54.861	0.000	0.000	0.000	0.000	0.000	0.000
217	C	230	GLU	-1	-0.978	-1.003	57.528	-0.005	-0.005	0.000	0.000	0.000	0.000
218	C	231	ARG	1	0.971	0.991	59.542	0.007	0.007	0.000	0.000	0.000	0.000
219	C	232	VAL	0	0.003	0.021	55.997	0.000	0.000	0.000	0.000	0.000	0.000
220	C	233	ARG	1	0.960	0.979	59.376	0.006	0.006	0.000	0.000	0.000	0.000
221	C	234	ALA	0	0.064	0.021	61.435	0.000	0.000	0.000	0.000	0.000	0.000
222	C	235	ALA	0	0.007	0.004	61.589	0.000	0.000	0.000	0.000	0.000	0.000
223	C	236	MET	0	-0.033	-0.010	57.621	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	237	GLU	-1	-0.910	-0.953	62.897	-0.007	-0.007	0.000	0.000	0.000	0.000
225	C	238	LYS	1	0.932	0.988	66.279	0.008	0.008	0.000	0.000	0.000	0.000
226	C	239	LEU	0	-0.006	-0.015	61.527	0.000	0.000	0.000	0.000	0.000	0.000
227	C	240	ALA	0	-0.013	-0.034	65.019	0.000	0.000	0.000	0.000	0.000	0.000
228	C	241	GLU	-1	-0.976	-0.978	66.393	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	242	PRO	0	-0.080	-0.012	68.064	0.000	0.000	0.000	0.000	0.000	0.000
230	C	243	ALA	0	0.015	0.009	64.908	0.000	0.000	0.000	0.000	0.000	0.000
231	C	244	PRO	0	-0.037	-0.017	65.487	0.000	0.000	0.000	0.000	0.000	0.000
232	C	245	GLY	0	0.021	-0.020	63.614	0.000	0.000	0.000	0.000	0.000	0.000
233	C	246	PHE	0	-0.001	-0.008	54.337	0.000	0.000	0.000	0.000	0.000	0.000
234	C	247	ALA	0	0.069	0.029	60.076	0.000	0.000	0.000	0.000	0.000	0.000
235	C	248	ARG	1	0.977	1.007	61.074	0.012	0.012	0.000	0.000	0.000	0.000
236	C	249	LYS	1	0.962	0.979	57.561	0.017	0.017	0.000	0.000	0.000	0.000
237	C	250	VAL	0	-0.015	-0.003	56.268	0.000	0.000	0.000	0.000	0.000	0.000
238	C	251	ALA	0	0.065	0.025	58.565	0.000	0.000	0.000	0.000	0.000	0.000
239	C	252	VAL	0	-0.031	-0.015	61.215	0.000	0.000	0.000	0.000	0.000	0.000
240	C	253	ASN	0	-0.015	-0.013	55.029	0.001	0.001	0.000	0.000	0.000	0.000
241	C	254	TYR	0	0.015	0.004	55.243	0.000	0.000	0.000	0.000	0.000	0.000
242	C	255	LEU	0	-0.016	-0.026	58.411	0.000	0.000	0.000	0.000	0.000	0.000
243	C	256	GLU	-1	-0.950	-0.950	59.739	-0.009	-0.009	0.000	0.000	0.000	0.000
244	C	257	THR	0	-0.049	-0.027	55.005	0.000	0.000	0.000	0.000	0.000	0.000
245	C	258	HIS	0	-0.046	-0.020	53.881	0.001	0.001	0.000	0.000	0.000	0.000
246	C	259	LYS	1	0.847	0.936	58.158	0.007	0.007	0.000	0.000	0.000	0.000
247	C	260	NME	0	0.041	0.027	61.100	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:14:ACE )