FMO DATABASE

FMODB ID: 8J1YY

Calculation Name: 1ZUP-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZUP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X261

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4512377.186871
FMO2-HF: Nuclear repulsion	4390776.767959
FMO2-HF: Total energy	-121600.418913
FMO2-MP2: Total energy	-121958.750037

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:-2:ACE )

Summations of interaction energy for fragment #1(A:-2: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.
1.36	2.011	-0.005	-0.319	-0.327	0

Interaction energy analysis for fragmet #1(A:-2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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].
3	A	0	HIS	0	0.044	0.024	3.852	1.080	1.731	-0.005	-0.319	-0.327
4	A	1	MET	0	0.015	0.014	7.209	0.001	0.001	0.000	0.000	0.000
5	A	2	GLN	0	0.000	-0.001	8.594	0.014	0.014	0.000	0.000	0.000
6	A	3	VAL	0	0.022	0.013	11.109	0.065	0.065	0.000	0.000	0.000
7	A	4	ARG	1	0.821	0.890	14.316	0.111	0.111	0.000	0.000	0.000
8	A	5	ILE	0	0.012	0.016	17.250	0.022	0.022	0.000	0.000	0.000
9	A	6	GLU	-1	-0.769	-0.877	20.493	-0.097	-0.097	0.000	0.000	0.000
10	A	7	ARG	1	0.814	0.864	23.706	0.034	0.034	0.000	0.000	0.000
11	A	8	ALA	0	0.013	0.011	24.551	-0.001	-0.001	0.000	0.000	0.000
12	A	9	GLU	-1	-0.772	-0.871	26.381	-0.028	-0.028	0.000	0.000	0.000
13	A	10	ARG	1	0.892	0.941	28.797	0.022	0.022	0.000	0.000	0.000
14	A	11	ILE	0	0.039	0.035	27.439	0.001	0.001	0.000	0.000	0.000
15	A	12	GLU	-1	-0.889	-0.948	31.575	-0.016	-0.016	0.000	0.000	0.000
16	A	13	SER	0	-0.078	-0.043	34.628	0.002	0.002	0.000	0.000	0.000
17	A	14	GLU	-1	-0.860	-0.941	31.434	0.005	0.005	0.000	0.000	0.000
18	A	15	LEU	0	-0.117	-0.046	33.915	0.003	0.003	0.000	0.000	0.000
19	A	16	GLU	-1	-0.960	-0.965	30.594	0.000	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.910	-0.970	33.787	0.019	0.019	0.000	0.000	0.000
21	A	18	HIS	0	-0.060	-0.021	29.166	0.002	0.002	0.000	0.000	0.000
22	A	19	VAL	0	0.011	0.009	28.028	-0.001	-0.001	0.000	0.000	0.000
23	A	20	GLY	0	-0.027	-0.011	26.887	0.004	0.004	0.000	0.000	0.000
24	A	21	ASP	-1	-0.933	-0.969	22.446	0.026	0.026	0.000	0.000	0.000
25	A	22	GLN	0	-0.051	-0.027	25.018	-0.004	-0.004	0.000	0.000	0.000
26	A	23	THR	0	-0.002	0.004	25.993	0.006	0.006	0.000	0.000	0.000
27	A	24	PHE	0	-0.042	-0.026	23.978	-0.006	-0.006	0.000	0.000	0.000
28	A	25	VAL	0	-0.032	-0.008	28.802	0.004	0.004	0.000	0.000	0.000
29	A	26	GLU	-1	-0.911	-0.963	28.731	0.021	0.021	0.000	0.000	0.000
30	A	27	GLU	-1	-0.896	-0.945	30.430	-0.005	-0.005	0.000	0.000	0.000
31	A	28	SER	0	-0.089	-0.095	31.970	0.001	0.001	0.000	0.000	0.000
32	A	29	ARG	1	0.816	0.907	34.294	-0.001	-0.001	0.000	0.000	0.000
33	A	30	PHE	0	0.046	0.012	33.298	0.000	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.029	-0.002	38.671	0.002	0.002	0.000	0.000	0.000
35	A	32	GLU	-1	-0.850	-0.927	37.258	-0.018	-0.018	0.000	0.000	0.000
36	A	33	GLU	-1	-0.873	-0.935	41.177	-0.012	-0.012	0.000	0.000	0.000
37	A	34	ASP	-1	-0.775	-0.863	42.259	-0.018	-0.018	0.000	0.000	0.000
38	A	35	GLU	-1	-0.928	-0.976	42.305	-0.025	-0.025	0.000	0.000	0.000
39	A	36	GLN	0	-0.064	-0.014	40.871	-0.001	-0.001	0.000	0.000	0.000
40	A	37	ARG	1	0.878	0.947	43.423	0.020	0.020	0.000	0.000	0.000
41	A	38	GLU	-1	-0.912	-0.964	46.634	-0.027	-0.027	0.000	0.000	0.000
42	A	39	GLY	0	0.047	0.030	47.929	0.001	0.001	0.000	0.000	0.000
43	A	40	GLU	-1	-1.010	-1.013	49.397	-0.017	-0.017	0.000	0.000	0.000
44	A	41	ILE	0	-0.092	-0.049	49.162	0.000	0.000	0.000	0.000	0.000
45	A	42	LEU	0	0.008	0.006	49.950	0.001	0.001	0.000	0.000	0.000
46	A	43	ASP	-1	-0.830	-0.933	53.305	-0.015	-0.015	0.000	0.000	0.000
47	A	44	GLN	0	-0.063	-0.046	55.761	0.000	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.043	-0.017	49.459	0.000	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.009	0.013	53.456	0.000	0.000	0.000	0.000	0.000
50	A	47	PHE	0	0.001	-0.007	46.974	0.000	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.002	-0.009	50.134	0.000	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.780	-0.904	45.988	-0.010	-0.010	0.000	0.000	0.000
53	A	50	GLY	0	0.010	-0.003	47.756	0.001	0.001	0.000	0.000	0.000
54	A	51	LYS	1	0.939	0.991	44.500	0.008	0.008	0.000	0.000	0.000
55	A	52	ARG	1	0.945	0.975	41.892	0.000	0.000	0.000	0.000	0.000
56	A	53	ARG	1	0.863	0.931	46.964	0.004	0.004	0.000	0.000	0.000
57	A	54	SER	0	0.011	0.000	45.784	0.000	0.000	0.000	0.000	0.000
58	A	55	PHE	0	-0.071	-0.048	47.910	-0.001	-0.001	0.000	0.000	0.000
59	A	56	VAL	0	0.022	0.016	49.067	0.000	0.000	0.000	0.000	0.000
60	A	57	ARG	1	0.933	0.975	42.694	-0.011	-0.011	0.000	0.000	0.000
61	A	58	ILE	0	-0.002	-0.001	48.442	0.000	0.000	0.000	0.000	0.000
62	A	59	THR	0	-0.015	-0.011	48.512	0.001	0.001	0.000	0.000	0.000
63	A	60	THR	0	-0.004	0.011	50.577	0.000	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.879	-0.955	52.819	0.013	0.013	0.000	0.000	0.000
65	A	62	GLU	-1	-0.921	-0.956	53.891	0.015	0.015	0.000	0.000	0.000
66	A	63	GLY	0	-0.055	-0.020	50.077	0.001	0.001	0.000	0.000	0.000
67	A	64	ILE	0	-0.022	0.001	48.603	0.001	0.001	0.000	0.000	0.000
68	A	65	THR	0	-0.025	-0.021	45.008	-0.001	-0.001	0.000	0.000	0.000
69	A	66	GLY	0	0.051	0.013	48.072	0.000	0.000	0.000	0.000	0.000
70	A	67	ILE	0	-0.081	-0.041	44.949	0.000	0.000	0.000	0.000	0.000
71	A	68	PHE	0	0.065	0.050	49.342	-0.001	-0.001	0.000	0.000	0.000
72	A	69	ALA	0	-0.019	-0.025	49.291	0.000	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.685	-0.807	51.149	-0.002	-0.002	0.000	0.000	0.000
74	A	71	LEU	0	-0.001	-0.004	49.228	0.000	0.000	0.000	0.000	0.000
75	A	72	CYS	0	-0.057	-0.020	51.540	0.000	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.021	0.006	51.402	-0.001	-0.001	0.000	0.000	0.000
77	A	74	GLY	0	0.014	0.005	52.874	0.000	0.000	0.000	0.000	0.000
78	A	75	ALA	0	0.046	0.017	52.952	0.000	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.022	-0.002	51.516	0.000	0.000	0.000	0.000	0.000
80	A	77	ILE	0	0.003	0.004	54.175	0.000	0.000	0.000	0.000	0.000
81	A	78	TRP	0	-0.049	-0.027	51.854	0.000	0.000	0.000	0.000	0.000
82	A	79	ASP	-1	-0.831	-0.924	54.292	-0.013	-0.013	0.000	0.000	0.000
83	A	80	ARG	1	0.908	0.954	54.179	0.018	0.018	0.000	0.000	0.000
84	A	81	GLU	-1	-0.992	-0.980	55.673	-0.016	-0.016	0.000	0.000	0.000
85	A	82	GLY	0	0.004	-0.009	58.057	0.001	0.001	0.000	0.000	0.000
86	A	83	GLY	0	-0.039	-0.002	54.576	0.000	0.000	0.000	0.000	0.000
87	A	84	THR	0	-0.004	-0.025	51.700	0.001	0.001	0.000	0.000	0.000
88	A	85	LYS	1	0.931	0.976	54.807	0.012	0.012	0.000	0.000	0.000
89	A	86	THR	0	0.021	0.004	55.290	0.000	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.087	-0.031	57.275	0.000	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.004	-0.012	54.611	0.001	0.001	0.000	0.000	0.000
92	A	89	SER	0	-0.009	0.009	60.412	-0.001	-0.001	0.000	0.000	0.000
93	A	90	PRO	0	-0.018	-0.014	61.425	0.000	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.881	-0.931	63.077	-0.006	-0.006	0.000	0.000	0.000
95	A	92	LYS	1	0.893	0.947	64.478	0.006	0.006	0.000	0.000	0.000
96	A	93	PRO	0	0.026	0.024	61.050	0.000	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.016	0.023	56.573	0.000	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.025	0.010	56.741	0.000	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.847	0.920	56.303	0.002	0.002	0.000	0.000	0.000
100	A	97	GLU	-1	-0.828	-0.854	55.823	0.001	0.001	0.000	0.000	0.000
101	A	98	ARG	1	0.844	0.919	55.078	0.000	0.000	0.000	0.000	0.000
102	A	99	VAL	0	-0.019	-0.002	51.691	0.000	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.008	0.000	52.699	0.000	0.000	0.000	0.000	0.000
104	A	101	GLY	0	-0.005	0.004	49.862	0.000	0.000	0.000	0.000	0.000
105	A	102	PHE	0	0.047	0.014	49.780	0.001	0.001	0.000	0.000	0.000
106	A	103	SER	0	0.006	0.029	47.064	-0.001	-0.001	0.000	0.000	0.000
107	A	104	GLN	0	-0.020	-0.048	47.551	0.001	0.001	0.000	0.000	0.000
108	A	105	SER	0	-0.061	-0.027	49.315	0.000	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.004	0.013	51.445	0.000	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.000	-0.007	53.898	0.000	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.891	-0.922	57.247	0.010	0.010	0.000	0.000	0.000
112	A	109	GLU	-1	-0.913	-0.958	57.987	0.008	0.008	0.000	0.000	0.000
113	A	110	GLY	0	-0.008	0.003	59.861	0.000	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.039	-0.041	60.323	0.000	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.857	-0.924	58.259	0.007	0.007	0.000	0.000	0.000
116	A	113	GLU	-1	-0.931	-0.966	60.920	0.003	0.003	0.000	0.000	0.000
117	A	114	VAL	0	0.056	0.032	58.514	0.000	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.009	-0.001	61.669	-0.001	-0.001	0.000	0.000	0.000
119	A	116	GLY	0	-0.024	-0.015	63.651	-0.001	-0.001	0.000	0.000	0.000
120	A	117	ILE	0	-0.082	-0.035	59.513	-0.001	-0.001	0.000	0.000	0.000
121	A	118	LEU	0	0.009	0.002	61.769	0.000	0.000	0.000	0.000	0.000
122	A	119	PHE	0	-0.038	-0.024	55.545	-0.001	-0.001	0.000	0.000	0.000
123	A	120	LYS	1	0.925	0.974	57.128	-0.002	-0.002	0.000	0.000	0.000
124	A	121	VAL	0	0.023	0.015	55.270	0.000	0.000	0.000	0.000	0.000
125	A	122	VAL	0	-0.067	-0.029	51.299	0.000	0.000	0.000	0.000	0.000
126	A	123	LYS	1	0.861	0.890	51.107	-0.008	-0.008	0.000	0.000	0.000
127	A	124	GLU	-1	-0.870	-0.920	50.249	0.008	0.008	0.000	0.000	0.000
128	A	125	GLY	0	-0.001	0.015	46.497	0.001	0.001	0.000	0.000	0.000
129	A	126	LYS	1	0.949	0.952	40.532	-0.018	-0.018	0.000	0.000	0.000
130	A	127	ASP	-1	-0.840	-0.918	41.091	0.014	0.014	0.000	0.000	0.000
131	A	128	ALA	0	0.043	0.021	44.508	-0.001	-0.001	0.000	0.000	0.000
132	A	129	MET	0	-0.025	-0.021	42.243	-0.002	-0.002	0.000	0.000	0.000
133	A	130	GLN	0	0.068	0.055	41.337	-0.001	-0.001	0.000	0.000	0.000
134	A	131	SER	0	-0.023	-0.054	44.193	-0.001	-0.001	0.000	0.000	0.000
135	A	132	ILE	0	-0.016	-0.002	46.900	-0.001	-0.001	0.000	0.000	0.000
136	A	133	ASP	-1	-0.915	-0.955	42.485	0.002	0.002	0.000	0.000	0.000
137	A	134	LEU	0	-0.047	-0.032	45.997	-0.001	-0.001	0.000	0.000	0.000
138	A	135	TYR	0	-0.029	-0.075	47.968	0.000	0.000	0.000	0.000	0.000
139	A	136	MET	0	0.023	0.048	45.880	0.000	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.890	0.962	45.906	-0.002	-0.002	0.000	0.000	0.000
141	A	138	SER	0	-0.071	-0.071	49.070	-0.001	-0.001	0.000	0.000	0.000
142	A	139	LEU	0	0.006	-0.004	52.531	-0.001	-0.001	0.000	0.000	0.000
143	A	140	GLU	-1	-0.877	-0.953	47.875	-0.005	-0.005	0.000	0.000	0.000
144	A	141	ILE	0	-0.057	-0.034	50.170	0.000	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.936	-0.968	53.369	-0.002	-0.002	0.000	0.000	0.000
146	A	143	GLU	-1	-0.883	-0.935	54.387	-0.006	-0.006	0.000	0.000	0.000
147	A	144	VAL	0	-0.004	-0.015	52.064	-0.001	-0.001	0.000	0.000	0.000
148	A	145	ARG	1	0.934	0.957	55.316	0.001	0.001	0.000	0.000	0.000
149	A	146	LYS	1	0.903	0.966	58.491	0.004	0.004	0.000	0.000	0.000
150	A	147	HIS	0	0.021	0.015	56.794	-0.001	-0.001	0.000	0.000	0.000
151	A	148	MET	0	-0.034	-0.006	56.278	-0.001	-0.001	0.000	0.000	0.000
152	A	149	ASP	-1	-0.911	-0.950	59.510	-0.006	-0.006	0.000	0.000	0.000
153	A	150	LYS	1	0.808	0.881	60.522	0.007	0.007	0.000	0.000	0.000
154	A	151	ASN	0	-0.029	-0.001	60.422	0.000	0.000	0.000	0.000	0.000
155	A	152	ILE	0	0.016	0.012	56.103	-0.001	-0.001	0.000	0.000	0.000
156	A	153	LEU	0	-0.001	0.007	50.034	0.000	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.016	-0.007	52.014	0.000	0.000	0.000	0.000	0.000
158	A	155	VAL	0	-0.034	-0.018	46.459	0.000	0.000	0.000	0.000	0.000
159	A	156	LYS	1	0.836	0.905	45.872	0.005	0.005	0.000	0.000	0.000
160	A	157	ASP	-1	-0.809	-0.898	43.486	-0.012	-0.012	0.000	0.000	0.000
161	A	158	GLY	0	0.033	0.019	41.837	0.002	0.002	0.000	0.000	0.000
162	A	159	PRO	0	-0.068	-0.054	40.703	-0.001	-0.001	0.000	0.000	0.000
163	A	160	ALA	0	0.013	0.019	42.916	0.000	0.000	0.000	0.000	0.000
164	A	161	ALA	0	0.018	0.002	45.630	0.001	0.001	0.000	0.000	0.000
165	A	162	ARG	1	0.964	0.982	45.861	-0.003	-0.003	0.000	0.000	0.000
166	A	163	GLU	-1	-0.873	-0.947	49.790	0.001	0.001	0.000	0.000	0.000
167	A	164	LEU	0	-0.071	-0.047	51.919	0.000	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.053	-0.029	51.844	-0.001	-0.001	0.000	0.000	0.000
169	A	166	PHE	0	0.011	0.010	50.823	0.000	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.900	-0.952	52.756	-0.004	-0.004	0.000	0.000	0.000
171	A	168	GLU	-1	-0.956	-0.994	55.433	-0.008	-0.008	0.000	0.000	0.000
172	A	169	ASN	0	-0.025	-0.013	55.682	-0.001	-0.001	0.000	0.000	0.000
173	A	170	VAL	0	0.029	0.026	55.668	-0.001	-0.001	0.000	0.000	0.000
174	A	171	GLY	0	-0.004	0.018	51.955	0.000	0.000	0.000	0.000	0.000
175	A	172	PRO	0	0.040	0.009	50.565	0.001	0.001	0.000	0.000	0.000
176	A	173	ILE	0	-0.064	-0.044	45.541	0.000	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.021	0.034	44.733	0.000	0.000	0.000	0.000	0.000
178	A	175	LEU	0	0.020	0.002	40.874	-0.001	-0.001	0.000	0.000	0.000
179	A	176	VAL	0	-0.040	-0.012	36.690	0.000	0.000	0.000	0.000	0.000
180	A	177	LYS	1	0.907	0.926	36.723	0.012	0.012	0.000	0.000	0.000
181	A	178	ASN	0	-0.004	0.003	34.047	-0.004	-0.004	0.000	0.000	0.000
182	A	179	ILE	0	-0.021	-0.019	30.525	0.003	0.003	0.000	0.000	0.000
183	A	180	GLY	0	0.043	0.022	29.901	0.000	0.000	0.000	0.000	0.000
184	A	181	VAL	0	0.045	0.023	29.950	0.002	0.002	0.000	0.000	0.000
185	A	182	THR	0	-0.023	-0.016	28.606	-0.002	-0.002	0.000	0.000	0.000
186	A	183	GLU	-1	-0.856	-0.905	31.950	-0.006	-0.006	0.000	0.000	0.000
187	A	184	LEU	0	0.000	0.005	30.888	-0.001	-0.001	0.000	0.000	0.000
188	A	185	SER	0	0.093	0.060	28.316	0.002	0.002	0.000	0.000	0.000
189	A	186	LYS	1	0.954	0.970	19.196	-0.007	-0.007	0.000	0.000	0.000
190	A	187	GLU	-1	-0.941	-0.971	23.275	-0.052	-0.052	0.000	0.000	0.000
191	A	188	ASP	-1	-0.770	-0.853	25.486	-0.025	-0.025	0.000	0.000	0.000
192	A	189	PHE	0	-0.015	-0.008	26.062	-0.004	-0.004	0.000	0.000	0.000
193	A	190	LYS	1	0.925	0.943	18.896	0.044	0.044	0.000	0.000	0.000
194	A	191	LYS	1	0.961	0.981	25.384	0.029	0.029	0.000	0.000	0.000
195	A	192	LEU	0	0.023	0.021	27.917	-0.003	-0.003	0.000	0.000	0.000
196	A	193	ARG	1	0.828	0.945	23.453	0.093	0.093	0.000	0.000	0.000
197	A	194	PHE	0	-0.015	-0.012	23.586	-0.008	-0.008	0.000	0.000	0.000
198	A	195	LEU	0	-0.014	0.020	29.394	0.000	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.822	0.877	30.589	0.063	0.063	0.000	0.000	0.000
200	A	197	LYS	1	0.949	0.973	35.034	0.045	0.045	0.000	0.000	0.000
201	A	198	GLY	0	0.016	0.006	37.671	0.000	0.000	0.000	0.000	0.000
202	A	199	LYS	1	0.851	0.941	36.801	0.037	0.037	0.000	0.000	0.000
203	A	200	ARG	1	0.787	0.861	37.889	0.020	0.020	0.000	0.000	0.000
204	A	201	SER	0	-0.045	-0.025	35.256	-0.001	-0.001	0.000	0.000	0.000
205	A	202	LYS	1	0.805	0.892	36.954	0.021	0.021	0.000	0.000	0.000
206	A	203	MET	0	0.002	0.010	38.609	0.001	0.001	0.000	0.000	0.000
207	A	204	PHE	0	-0.034	0.001	36.785	0.000	0.000	0.000	0.000	0.000
208	A	205	VAL	0	0.014	0.008	39.820	0.000	0.000	0.000	0.000	0.000
209	A	206	SER	0	0.010	0.012	40.037	0.000	0.000	0.000	0.000	0.000
210	A	207	SER	0	0.006	-0.012	40.605	0.002	0.002	0.000	0.000	0.000
211	A	208	ARG	1	0.875	0.919	39.659	0.004	0.004	0.000	0.000	0.000
212	A	209	GLU	-1	-0.847	-0.899	44.740	0.003	0.003	0.000	0.000	0.000
213	A	210	THR	0	-0.033	-0.029	47.893	-0.001	-0.001	0.000	0.000	0.000
214	A	211	PRO	0	0.020	0.019	50.687	-0.001	-0.001	0.000	0.000	0.000
215	A	212	LEU	0	-0.023	-0.012	48.326	0.000	0.000	0.000	0.000	0.000
216	A	213	LYS	1	0.773	0.897	46.090	0.004	0.004	0.000	0.000	0.000
217	A	214	LYS	1	0.831	0.895	39.591	0.002	0.002	0.000	0.000	0.000
218	A	215	VAL	0	-0.005	-0.003	43.201	0.000	0.000	0.000	0.000	0.000
219	A	216	GLY	0	0.050	0.015	40.493	0.000	0.000	0.000	0.000	0.000
220	A	217	ALA	0	0.028	0.013	38.825	0.000	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.024	-0.030	33.498	0.000	0.000	0.000	0.000	0.000
222	A	219	VAL	0	0.049	0.025	36.754	-0.001	-0.001	0.000	0.000	0.000
223	A	220	LYS	1	0.834	0.946	30.593	0.053	0.053	0.000	0.000	0.000
224	A	221	LEU	0	0.000	-0.015	36.127	0.000	0.000	0.000	0.000	0.000
225	A	222	ILE	0	0.005	0.011	33.302	0.001	0.001	0.000	0.000	0.000
226	A	223	ASP	-1	-0.878	-0.947	34.795	-0.050	-0.050	0.000	0.000	0.000
227	A	224	GLY	0	0.044	0.020	30.638	-0.002	-0.002	0.000	0.000	0.000
228	A	225	GLU	-1	-0.876	-0.932	26.592	-0.068	-0.068	0.000	0.000	0.000
229	A	226	GLY	0	0.034	0.024	26.038	-0.007	-0.007	0.000	0.000	0.000
230	A	227	ILE	0	-0.011	-0.023	26.540	0.003	0.003	0.000	0.000	0.000
231	A	228	ARG	1	0.854	0.944	28.987	0.046	0.046	0.000	0.000	0.000
232	A	229	GLY	0	0.055	0.019	31.344	-0.002	-0.002	0.000	0.000	0.000
233	A	230	LEU	0	-0.052	-0.004	30.388	0.001	0.001	0.000	0.000	0.000
234	A	231	VAL	0	0.012	0.018	33.981	0.002	0.002	0.000	0.000	0.000
235	A	232	ARG	1	0.838	0.912	34.876	0.007	0.007	0.000	0.000	0.000
236	A	233	LEU	0	0.000	0.019	38.141	0.001	0.001	0.000	0.000	0.000
237	A	234	GLU	-1	-0.791	-0.915	40.378	-0.005	-0.005	0.000	0.000	0.000
238	A	235	THR	0	0.012	-0.009	43.427	0.001	0.001	0.000	0.000	0.000
239	A	236	TYR	0	-0.010	0.009	44.582	0.001	0.001	0.000	0.000	0.000
240	A	237	VAL	0	0.003	0.022	48.532	-0.001	-0.001	0.000	0.000	0.000
241	A	238	LYS	1	0.954	0.984	50.689	0.004	0.004	0.000	0.000	0.000
242	A	239	ASP	-1	-0.846	-0.909	53.776	-0.003	-0.003	0.000	0.000	0.000
243	A	240	ASP	-1	-0.762	-0.886	49.823	-0.005	-0.005	0.000	0.000	0.000
244	A	241	ASN	0	-0.075	-0.047	52.369	-0.001	-0.001	0.000	0.000	0.000
245	A	242	GLN	0	0.031	-0.004	53.105	0.000	0.000	0.000	0.000	0.000
246	A	243	ILE	0	-0.019	-0.002	47.321	-0.001	-0.001	0.000	0.000	0.000
247	A	244	PRO	0	-0.047	-0.033	49.910	-0.001	-0.001	0.000	0.000	0.000
248	A	245	TYR	0	0.053	0.028	51.779	-0.001	-0.001	0.000	0.000	0.000
249	A	246	ILE	0	0.010	0.013	46.967	-0.001	-0.001	0.000	0.000	0.000
250	A	247	ARG	1	0.898	0.939	46.109	0.012	0.012	0.000	0.000	0.000
251	A	248	LYS	1	0.964	0.994	47.747	0.013	0.013	0.000	0.000	0.000
252	A	249	VAL	0	0.061	0.035	48.384	-0.001	-0.001	0.000	0.000	0.000
253	A	250	PHE	0	-0.040	-0.037	43.483	-0.001	-0.001	0.000	0.000	0.000
254	A	251	ASP	-1	-0.759	-0.884	44.988	-0.021	-0.021	0.000	0.000	0.000
255	A	252	ASP	-1	-0.799	-0.903	46.454	-0.018	-0.018	0.000	0.000	0.000
256	A	253	LEU	0	-0.029	-0.001	45.210	-0.001	-0.001	0.000	0.000	0.000
257	A	254	ALA	0	-0.034	-0.013	42.229	-0.001	-0.001	0.000	0.000	0.000
258	A	255	LYS	1	0.845	0.947	43.209	0.024	0.024	0.000	0.000	0.000
259	A	256	THR	0	0.013	-0.028	45.771	-0.001	-0.001	0.000	0.000	0.000
260	A	257	LEU	0	-0.004	-0.010	43.000	-0.001	-0.001	0.000	0.000	0.000
261	A	258	PRO	0	0.003	0.003	41.150	-0.001	-0.001	0.000	0.000	0.000
262	A	259	HIS	0	-0.082	-0.025	42.678	-0.002	-0.002	0.000	0.000	0.000
263	A	260	LEU	0	-0.023	0.011	45.180	0.001	0.001	0.000	0.000	0.000
264	A	261	THR	0	-0.041	-0.020	40.319	0.000	0.000	0.000	0.000	0.000
265	A	262	ALA	0	0.010	-0.001	41.535	0.000	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.920	-0.963	35.267	-0.050	-0.050	0.000	0.000	0.000
267	A	264	LEU	0	-0.001	-0.013	37.727	-0.001	-0.001	0.000	0.000	0.000
268	A	265	PRO	0	0.000	0.019	36.742	-0.003	-0.003	0.000	0.000	0.000
269	A	266	ILE	0	0.038	0.001	30.143	0.000	0.000	0.000	0.000	0.000
270	A	267	PRO	0	-0.044	-0.034	31.483	0.000	0.000	0.000	0.000	0.000
271	A	268	ARG	1	0.808	0.873	32.540	0.026	0.026	0.000	0.000	0.000
272	A	269	LEU	0	0.069	0.052	34.206	0.002	0.002	0.000	0.000	0.000
273	A	270	PRO	0	-0.064	-0.037	33.222	0.000	0.000	0.000	0.000	0.000
274	A	271	GLU	-1	-0.798	-0.872	35.072	-0.023	-0.023	0.000	0.000	0.000
275	A	272	ASN	0	0.039	0.032	38.639	0.001	0.001	0.000	0.000	0.000
276	A	273	ILE	0	-0.006	0.010	40.790	-0.002	-0.002	0.000	0.000	0.000
277	A	274	LEU	0	0.000	-0.013	43.030	0.002	0.002	0.000	0.000	0.000
278	A	275	PRO	0	-0.004	-0.009	46.107	0.001	0.001	0.000	0.000	0.000
279	A	276	ILE	0	0.041	0.032	44.285	0.001	0.001	0.000	0.000	0.000
280	A	277	GLN	0	0.026	0.022	43.769	0.000	0.000	0.000	0.000	0.000
281	A	278	PHE	0	-0.008	-0.006	46.120	0.001	0.001	0.000	0.000	0.000
282	A	279	LEU	0	-0.001	0.018	49.265	0.001	0.001	0.000	0.000	0.000
283	A	280	GLU	-1	-0.903	-0.958	44.081	-0.012	-0.012	0.000	0.000	0.000
284	A	281	GLU	-1	-0.943	-0.967	47.432	-0.014	-0.014	0.000	0.000	0.000
285	A	282	ASN	0	-0.043	-0.005	49.644	0.001	0.001	0.000	0.000	0.000
286	A	283	LEU	0	-0.010	-0.005	50.125	0.001	0.001	0.000	0.000	0.000
287	A	284	SER	0	-0.143	-0.119	49.566	0.001	0.001	0.000	0.000	0.000
288	A	285	TYR	0	0.001	0.014	51.424	0.001	0.001	0.000	0.000	0.000
289	A	286	TYR	0	0.006	-0.004	54.764	0.000	0.000	0.000	0.000	0.000
290	A	287	LEU	0	-0.057	-0.019	50.205	0.001	0.001	0.000	0.000	0.000
291	A	288	THR	0	-0.106	-0.080	54.427	0.000	0.000	0.000	0.000	0.000
292	A	289	ASP	-1	-0.849	-0.923	53.910	-0.003	-0.003	0.000	0.000	0.000
293	A	290	LYS	1	0.995	0.979	45.604	0.002	0.002	0.000	0.000	0.000
294	A	291	ASN	0	-0.019	0.015	52.595	0.001	0.001	0.000	0.000	0.000
295	A	292	TYR	0	0.044	0.021	54.193	0.001	0.001	0.000	0.000	0.000
296	A	293	MET	0	-0.009	0.003	54.429	0.001	0.001	0.000	0.000	0.000
297	A	294	ASN	0	0.030	-0.003	49.833	0.001	0.001	0.000	0.000	0.000
298	A	295	THR	0	-0.021	-0.002	54.230	0.001	0.001	0.000	0.000	0.000
299	A	296	ARG	1	0.865	0.938	56.948	-0.001	-0.001	0.000	0.000	0.000
300	A	297	LEU	0	-0.007	-0.013	54.306	0.000	0.000	0.000	0.000	0.000
301	A	298	PHE	0	-0.007	-0.021	50.379	0.001	0.001	0.000	0.000	0.000
302	A	299	ALA	0	-0.068	-0.019	56.499	0.000	0.000	0.000	0.000	0.000
303	A	300	TYR	0	-0.031	-0.027	60.178	0.000	0.000	0.000	0.000	0.000
304	A	301	ILE	0	-0.024	0.005	54.754	0.000	0.000	0.000	0.000	0.000
305	A	302	NME	0	0.003	0.014	58.842	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE )