FMO DATABASE

FMODB ID: ZYRRN

Calculation Name: 3AQ2-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q44522

Base Structure: X-ray

Registration Date: 2021-09-07

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	194
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2269793.511727
FMO2-HF: Nuclear repulsion	2192311.80775
FMO2-HF: Total energy	-77481.703977
FMO2-MP2: Total energy	-77707.621262

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-1.039	0.523	1.825	-1.923	-1.464	-0.015

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	THR	0	0.052	0.034	3.877	1.227	1.817	-0.004	-0.292	-0.294	0.000
4	A	3	VAL	0	0.104	0.046	7.081	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	4	PRO	0	-0.055	-0.032	9.481	0.046	0.046	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.050	-0.026	7.455	0.019	0.019	0.000	0.000	0.000	0.000
7	A	6	TRP	0	-0.056	-0.015	9.221	0.075	0.075	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.011	-0.002	10.639	0.089	0.089	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.021	0.022	14.143	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.839	0.913	11.891	0.174	0.174	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.764	-0.868	17.722	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.035	-0.024	19.781	0.004	0.004	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.796	0.866	23.238	0.068	0.068	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.928	0.967	26.382	0.048	0.048	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.023	0.008	24.038	0.002	0.002	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.046	0.010	27.246	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.905	0.958	29.836	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.048	0.021	28.774	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.024	-0.023	27.741	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.851	-0.914	26.270	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.038	0.023	23.725	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.021	-0.007	22.965	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.028	-0.020	21.860	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	HIS	0	0.034	0.010	19.929	0.001	0.001	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.022	-0.001	18.312	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.941	0.977	17.291	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.033	-0.027	13.813	0.034	0.034	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.033	0.023	13.854	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.866	0.919	12.554	-0.256	-0.256	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.047	-0.026	11.431	0.059	0.059	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.806	-0.892	9.712	0.083	0.083	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.012	0.006	7.997	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.859	0.929	6.892	-0.926	-0.926	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.087	-0.055	5.858	0.438	0.438	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.058	-0.026	3.680	0.121	0.497	0.006	-0.103	-0.279	0.000
36	A	35	LEU	0	-0.018	0.000	2.554	-2.276	-1.920	1.795	-1.424	-0.726	-0.015
37	A	36	SER	0	0.018	0.018	3.216	0.102	0.340	0.028	-0.094	-0.172	0.000
38	A	37	GLN	0	0.051	0.020	4.933	-0.250	-0.248	0.000	-0.010	0.007	0.000
39	A	38	LEU	0	-0.024	0.001	7.179	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.014	0.000	6.700	0.046	0.046	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.077	0.054	8.471	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.033	-0.043	9.542	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.018	-0.006	12.072	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.869	0.948	11.313	0.310	0.310	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.000	-0.022	16.866	0.012	0.012	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.044	-0.037	19.578	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.032	-0.004	22.708	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.020	-0.007	20.542	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	PRO	0	0.053	0.028	19.444	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.054	-0.028	17.416	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.991	-0.987	15.170	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.088	-0.055	8.640	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.773	-0.882	14.855	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.804	-0.903	15.893	0.034	0.034	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.822	-0.859	16.485	0.033	0.033	0.000	0.000	0.000	0.000
56	A	55	TYR	0	-0.025	-0.030	11.982	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.041	-0.031	11.176	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.006	0.025	11.370	0.076	0.076	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.004	-0.034	8.590	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.874	-0.925	11.796	0.538	0.538	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.043	-0.020	13.695	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.926	0.959	15.832	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.014	0.009	15.584	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.030	-0.021	18.651	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.012	-0.014	20.925	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.062	0.031	22.928	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.034	-0.029	25.163	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.016	0.035	26.572	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.716	-0.839	29.333	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.918	-0.979	29.729	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.000	0.004	29.309	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	THR	0	0.001	-0.034	27.303	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.006	0.001	25.570	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	73	GLN	0	0.015	0.027	24.448	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.010	0.006	24.678	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	75	CYS	0	0.006	0.004	22.714	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.017	-0.001	20.330	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.078	-0.048	19.491	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.070	-0.033	20.620	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.854	0.958	13.910	0.249	0.249	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.049	0.021	18.414	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.008	-0.007	20.343	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.022	0.013	22.362	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.038	-0.017	26.048	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.030	-0.034	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	SER	0	0.054	0.017	30.695	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.007	0.017	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.003	-0.009	32.840	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.008	-0.008	28.302	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.038	0.037	27.733	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.036	-0.033	24.044	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.044	-0.022	25.891	0.007	0.007	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.001	0.003	23.529	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.021	0.016	25.484	0.007	0.007	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.001	-0.011	24.405	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	MET	0	-0.055	-0.011	25.436	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.012	0.025	25.640	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.046	0.010	25.429	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.000	0.005	24.298	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.111	-0.043	30.580	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.021	-0.008	32.220	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.804	-0.888	34.200	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.028	0.001	33.922	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.015	-0.016	35.656	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.887	-0.940	37.777	0.012	0.012	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.026	-0.019	31.355	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.023	-0.018	35.276	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.040	0.028	36.790	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.012	-0.009	34.601	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.027	-0.019	30.919	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	GLN	0	-0.046	-0.018	34.871	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.010	0.007	38.072	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.079	-0.033	33.218	0.003	0.003	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.029	0.024	31.705	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.047	0.039	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.002	-0.007	36.073	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.009	-0.021	36.929	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.004	0.028	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	PHE	0	-0.037	-0.025	29.800	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.027	-0.002	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.022	-0.012	32.282	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.014	-0.051	29.536	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.013	-0.020	36.224	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.038	-0.002	38.546	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.022	0.029	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	PRO	0	0.026	0.002	37.249	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.029	0.004	36.027	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.022	-0.031	34.352	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	ASN	0	-0.008	-0.012	31.535	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.025	0.019	31.893	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.024	-0.013	27.834	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.021	0.005	22.135	0.005	0.005	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.031	0.020	21.320	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.024	-0.016	19.106	0.012	0.012	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.024	0.004	16.912	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.019	-0.001	12.080	0.024	0.024	0.000	0.000	0.000	0.000
137	A	136	MET	0	-0.011	0.030	15.802	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	137	SER	0	0.036	-0.011	15.786	0.032	0.032	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.008	-0.009	16.792	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.042	-0.010	18.663	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.058	-0.028	19.679	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.062	0.043	22.598	0.012	0.012	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.859	0.900	25.439	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.001	0.004	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.810	0.879	30.493	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.045	-0.031	30.737	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.761	-0.830	32.491	0.027	0.027	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.002	-0.019	33.328	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.032	0.017	34.366	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.861	0.918	33.743	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.016	0.009	36.499	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.022	0.004	31.524	0.006	0.006	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.021	0.018	31.875	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.048	-0.038	28.023	0.006	0.006	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.001	0.002	27.342	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	TRP	0	0.006	-0.002	27.751	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	TYR	0	0.027	-0.008	24.004	0.008	0.008	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.034	0.018	26.366	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.810	0.904	20.532	0.008	0.008	0.000	0.000	0.000	0.000
160	A	159	GLN	0	0.048	0.007	24.829	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.072	0.021	27.581	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.112	-0.049	30.984	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.015	-0.016	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.004	-0.005	32.006	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.957	-0.969	27.430	0.066	0.066	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.813	-0.911	30.628	0.052	0.052	0.000	0.000	0.000	0.000
167	A	166	GLY	0	-0.064	-0.029	32.111	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	NME	0	-0.036	-0.011	33.887	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	ACE	0	-0.018	-0.022	32.301	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.785	-0.889	25.457	0.038	0.038	0.000	0.000	0.000	0.000
171	A	181	THR	0	-0.031	-0.017	25.957	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.788	0.891	21.071	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.772	-0.852	21.230	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	184	PHE	0	-0.014	-0.013	20.469	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	GLN	0	-0.012	0.001	19.079	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	186	LEU	0	0.030	0.011	23.088	0.007	0.007	0.000	0.000	0.000	0.000
177	A	187	SER	0	0.020	0.004	26.006	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	188	ASP	-1	-0.810	-0.883	27.171	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.045	-0.016	25.543	0.000	0.000	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.045	0.002	20.704	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	191	HIS	0	0.003	0.002	14.817	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	192	TYR	0	0.003	-0.034	16.587	0.014	0.014	0.000	0.000	0.000	0.000
183	A	193	PRO	0	-0.017	-0.009	12.350	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	194	ILE	0	-0.003	0.018	14.665	0.034	0.034	0.000	0.000	0.000	0.000
185	A	195	VAL	0	-0.028	-0.007	13.202	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	196	ALA	0	-0.001	-0.023	15.071	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.002	0.025	18.309	0.007	0.007	0.000	0.000	0.000	0.000
188	A	198	GLY	0	0.020	-0.001	21.967	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.027	0.019	25.065	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	CYS	0	-0.008	-0.011	28.569	0.004	0.004	0.000	0.000	0.000	0.000
191	A	201	HIS	0	-0.032	-0.002	30.768	0.004	0.004	0.000	0.000	0.000	0.000
192	A	202	LEU	0	-0.034	-0.014	28.816	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	THR	0	-0.012	-0.007	32.841	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ARG	0	0.045	0.021	33.011	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )