FMO DATABASE

FMODB ID: PGQZ1

Calculation Name: 5C33-A-Xray13

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 5C33

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2113114.93577
FMO2-HF: Nuclear repulsion	2037720.963336
FMO2-HF: Total energy	-75393.972434
FMO2-MP2: Total energy	-75611.265908

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:651:ACE)

Summations of interaction energy for fragment #1(A:651: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.
-0.248	1.372	2.983	-2.623	-1.978	-0.02

Interaction energy analysis for fragmet #1(A:651:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	653	SER	0	0.040	0.051	3.872	0.532	1.546	-0.011	-0.482	-0.521	-0.002
4	A	654	SER	0	-0.032	-0.030	6.840	0.048	0.048	0.000	0.000	0.000	0.000
5	A	655	MET	0	-0.042	-0.016	10.495	0.126	0.126	0.000	0.000	0.000	0.000
6	A	656	ARG	1	0.880	0.929	13.825	0.199	0.199	0.000	0.000	0.000	0.000
7	A	657	PRO	0	-0.029	0.001	17.401	0.018	0.018	0.000	0.000	0.000	0.000
8	A	658	ASN	0	0.019	0.008	20.920	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	659	ILE	0	-0.028	-0.017	23.418	0.014	0.014	0.000	0.000	0.000	0.000
10	A	660	PHE	0	-0.005	-0.006	22.233	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	661	LEU	0	-0.027	-0.012	26.057	0.010	0.010	0.000	0.000	0.000	0.000
12	A	662	GLY	0	0.047	0.011	28.010	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	663	VAL	0	-0.002	0.009	30.478	0.004	0.004	0.000	0.000	0.000	0.000
14	A	664	SER	0	-0.031	-0.021	33.741	0.001	0.001	0.000	0.000	0.000	0.000
15	A	665	GLU	-1	-0.904	-0.953	36.457	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	666	GLY	0	-0.016	0.008	39.243	0.003	0.003	0.000	0.000	0.000	0.000
17	A	667	SER	0	-0.048	-0.030	40.649	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	668	ALA	0	0.053	0.013	37.410	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	669	GLN	0	-0.054	-0.016	38.997	0.000	0.000	0.000	0.000	0.000	0.000
20	A	670	TYR	0	0.005	-0.002	35.090	0.001	0.001	0.000	0.000	0.000	0.000
21	A	671	LYS	1	0.983	0.991	34.292	0.062	0.062	0.000	0.000	0.000	0.000
22	A	672	LYS	1	0.913	0.976	32.084	0.074	0.074	0.000	0.000	0.000	0.000
23	A	673	TRP	0	0.058	0.034	28.517	0.002	0.002	0.000	0.000	0.000	0.000
24	A	674	TYR	0	-0.015	-0.060	27.710	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	675	TYR	0	-0.061	-0.055	19.681	0.000	0.000	0.000	0.000	0.000	0.000
26	A	676	GLU	-1	-0.692	-0.812	23.701	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	677	LEU	0	-0.011	-0.001	15.930	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	678	MET	0	-0.012	0.004	20.404	0.014	0.014	0.000	0.000	0.000	0.000
29	A	679	VAL	0	0.013	0.003	15.816	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	680	ASP	-1	-0.788	-0.875	17.438	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	681	HIS	0	-0.070	-0.041	13.846	0.058	0.058	0.000	0.000	0.000	0.000
32	A	682	THR	0	0.030	0.025	13.287	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	683	GLU	-1	-0.833	-0.928	11.060	-0.290	-0.290	0.000	0.000	0.000	0.000
34	A	684	PRO	0	-0.083	-0.038	14.094	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	685	PHE	0	0.021	0.018	12.136	0.016	0.016	0.000	0.000	0.000	0.000
36	A	686	VAL	0	0.022	0.011	14.107	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	687	THR	0	-0.109	-0.060	14.525	0.025	0.025	0.000	0.000	0.000	0.000
38	A	688	ALA	0	0.005	-0.011	13.148	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	689	GLU	-1	-0.918	-0.951	9.842	0.108	0.108	0.000	0.000	0.000	0.000
40	A	690	ALA	0	-0.028	-0.012	8.483	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	691	THR	0	-0.014	-0.001	7.043	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	692	HIS	0	-0.033	-0.030	6.684	0.028	0.028	0.000	0.000	0.000	0.000
43	A	693	LEU	0	0.016	0.000	8.603	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	694	ARG	1	0.803	0.908	11.320	0.654	0.654	0.000	0.000	0.000	0.000
45	A	695	VAL	0	0.011	-0.003	13.470	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	696	GLY	0	0.021	0.003	16.226	0.030	0.030	0.000	0.000	0.000	0.000
47	A	697	TRP	0	0.008	0.011	19.020	0.005	0.005	0.000	0.000	0.000	0.000
48	A	698	ALA	0	0.033	0.006	17.437	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	699	SER	0	0.020	0.019	19.569	0.013	0.013	0.000	0.000	0.000	0.000
50	A	700	THR	0	0.008	-0.012	20.820	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	701	GLU	-1	-0.949	-0.978	22.655	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	702	GLY	0	-0.048	-0.021	19.350	0.006	0.006	0.000	0.000	0.000	0.000
53	A	703	TYR	0	-0.046	-0.018	18.399	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	704	SER	0	-0.019	-0.005	16.774	0.009	0.009	0.000	0.000	0.000	0.000
55	A	705	PRO	0	0.072	0.050	19.153	0.004	0.004	0.000	0.000	0.000	0.000
56	A	706	TYR	0	-0.049	-0.034	17.869	0.009	0.009	0.000	0.000	0.000	0.000
57	A	707	PRO	0	-0.022	-0.033	23.554	0.000	0.000	0.000	0.000	0.000	0.000
58	A	708	GLY	0	-0.037	-0.024	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	709	GLY	0	-0.004	0.009	28.318	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	710	GLY	0	-0.023	0.006	25.267	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	711	GLU	-1	-0.864	-0.946	22.641	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	712	GLU	-1	-0.975	-0.982	18.359	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	713	TRP	0	-0.034	-0.018	13.764	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	714	GLY	0	0.042	0.014	13.926	0.010	0.010	0.000	0.000	0.000	0.000
65	A	715	GLY	0	-0.066	-0.029	11.390	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	716	ASN	0	0.021	0.013	9.036	-0.163	-0.163	0.000	0.000	0.000	0.000
67	A	717	GLY	0	0.034	0.017	9.209	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	718	VAL	0	-0.016	-0.025	9.866	0.143	0.143	0.000	0.000	0.000	0.000
69	A	719	GLY	0	0.009	-0.007	13.404	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	720	ASP	-1	-0.880	-0.928	10.052	-0.515	-0.515	0.000	0.000	0.000	0.000
71	A	721	ASP	-1	-0.772	-0.888	13.579	-0.230	-0.230	0.000	0.000	0.000	0.000
72	A	722	LEU	0	-0.044	-0.032	16.630	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	723	PHE	0	0.010	0.031	18.900	0.016	0.016	0.000	0.000	0.000	0.000
74	A	724	SER	0	-0.024	-0.020	16.142	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	725	TYR	0	0.035	0.023	18.422	0.008	0.008	0.000	0.000	0.000	0.000
76	A	726	GLY	0	-0.007	-0.003	16.297	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	727	PHE	0	-0.011	-0.009	17.360	0.029	0.029	0.000	0.000	0.000	0.000
78	A	728	ASP	-1	-0.668	-0.813	14.623	-0.339	-0.339	0.000	0.000	0.000	0.000
79	A	729	GLY	0	0.021	0.012	16.443	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	730	LEU	0	-0.049	-0.028	18.113	0.033	0.033	0.000	0.000	0.000	0.000
81	A	731	HIS	1	0.822	0.880	16.715	0.248	0.248	0.000	0.000	0.000	0.000
82	A	732	LEU	0	-0.057	-0.008	18.989	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	733	TRP	0	-0.030	-0.027	14.478	0.010	0.010	0.000	0.000	0.000	0.000
84	A	734	SER	0	0.003	-0.013	17.790	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	735	GLY	0	0.011	0.018	18.284	0.017	0.017	0.000	0.000	0.000	0.000
86	A	736	CYS	0	-0.058	-0.018	14.636	0.012	0.012	0.000	0.000	0.000	0.000
87	A	737	ILE	0	-0.031	-0.006	15.763	0.018	0.018	0.000	0.000	0.000	0.000
88	A	738	ALA	0	-0.001	-0.002	17.253	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	739	ARG	1	0.864	0.915	19.088	0.150	0.150	0.000	0.000	0.000	0.000
90	A	740	THR	0	-0.014	-0.025	21.964	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	741	VAL	0	-0.010	0.018	22.705	0.009	0.009	0.000	0.000	0.000	0.000
92	A	742	SER	0	0.003	0.012	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	743	SER	0	0.031	0.009	25.786	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	744	PRO	0	0.032	0.012	27.824	0.004	0.004	0.000	0.000	0.000	0.000
95	A	745	ASN	0	-0.022	-0.003	27.421	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	746	GLN	0	-0.014	0.001	22.972	0.004	0.004	0.000	0.000	0.000	0.000
97	A	747	HIS	1	0.772	0.849	20.228	0.173	0.173	0.000	0.000	0.000	0.000
98	A	748	LEU	0	0.027	0.018	14.834	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	749	LEU	0	-0.034	-0.014	15.518	0.023	0.023	0.000	0.000	0.000	0.000
100	A	750	ARG	1	0.945	0.970	15.879	0.130	0.130	0.000	0.000	0.000	0.000
101	A	751	THR	0	-0.022	-0.021	17.660	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	752	ASP	-1	-0.891	-0.956	19.248	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	753	ASP	-1	-0.833	-0.872	19.887	-0.182	-0.182	0.000	0.000	0.000	0.000
104	A	754	VAL	0	-0.018	-0.028	21.213	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	755	ILE	0	-0.016	-0.004	18.754	0.011	0.011	0.000	0.000	0.000	0.000
106	A	756	SER	0	-0.030	-0.013	22.336	0.002	0.002	0.000	0.000	0.000	0.000
107	A	757	CYS	0	-0.020	-0.001	20.717	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	758	CME	0	-0.044	-0.013	24.188	0.011	0.011	0.000	0.000	0.000	0.000
109	A	759	LEU	0	0.023	0.021	25.859	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	760	ASP	-1	-0.815	-0.897	27.780	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	761	LEU	0	0.038	0.002	28.788	0.001	0.001	0.000	0.000	0.000	0.000
112	A	762	SER	0	-0.166	-0.103	32.021	0.006	0.006	0.000	0.000	0.000	0.000
113	A	763	ALA	0	-0.034	0.020	33.043	0.004	0.004	0.000	0.000	0.000	0.000
114	A	764	PRO	0	0.011	0.012	30.035	0.005	0.005	0.000	0.000	0.000	0.000
115	A	765	SER	0	0.018	-0.018	29.235	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	766	ILE	0	0.003	0.010	22.917	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	767	SER	0	-0.017	-0.008	26.189	0.001	0.001	0.000	0.000	0.000	0.000
118	A	768	PHE	0	0.085	0.024	20.650	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	769	ARG	1	0.820	0.890	25.251	0.128	0.128	0.000	0.000	0.000	0.000
120	A	770	ILE	0	0.011	0.008	21.842	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	771	ASN	0	-0.001	-0.008	24.099	0.009	0.009	0.000	0.000	0.000	0.000
122	A	772	GLY	0	0.021	0.011	26.912	0.011	0.011	0.000	0.000	0.000	0.000
123	A	773	GLN	0	-0.053	-0.026	28.768	0.010	0.010	0.000	0.000	0.000	0.000
124	A	774	PRO	0	-0.003	0.006	28.365	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	775	VAL	0	0.000	0.005	24.182	0.003	0.003	0.000	0.000	0.000	0.000
126	A	776	GLN	0	-0.060	-0.021	27.381	0.006	0.006	0.000	0.000	0.000	0.000
127	A	777	GLY	0	0.055	0.008	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	778	MET	0	-0.005	-0.004	26.222	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	779	PHE	0	-0.003	0.011	20.252	0.007	0.007	0.000	0.000	0.000	0.000
130	A	780	GLU	-1	-0.870	-0.948	26.378	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	781	ASN	0	-0.038	-0.021	28.552	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	782	PHE	0	-0.033	0.000	25.960	0.000	0.000	0.000	0.000	0.000	0.000
133	A	783	ASN	0	0.013	-0.003	25.731	0.004	0.004	0.000	0.000	0.000	0.000
134	A	784	ILE	0	-0.023	-0.032	27.161	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	785	ASP	-1	-0.874	-0.907	27.799	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	786	GLY	0	0.019	0.022	26.303	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	787	LEU	0	-0.062	-0.035	25.978	0.002	0.002	0.000	0.000	0.000	0.000
138	A	788	PHE	0	0.023	0.000	23.387	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	789	PHE	0	0.007	0.012	17.211	0.007	0.007	0.000	0.000	0.000	0.000
140	A	790	PRO	0	-0.020	-0.020	20.564	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	791	VAL	0	0.006	0.005	14.354	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	792	VAL	0	0.005	0.007	12.745	0.014	0.014	0.000	0.000	0.000	0.000
143	A	793	SER	0	0.041	0.052	8.848	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	794	PHE	0	0.003	-0.018	8.096	0.176	0.176	0.000	0.000	0.000	0.000
145	A	795	SER	0	0.115	0.069	4.564	-0.434	-0.374	-0.001	-0.043	-0.015	0.000
146	A	796	ALA	0	0.014	-0.009	4.560	0.409	0.555	-0.001	-0.017	-0.128	0.000
147	A	797	GLY	0	-0.010	0.001	6.021	0.119	0.119	0.000	0.000	0.000	0.000
148	A	798	ILE	0	0.022	0.021	9.003	0.099	0.099	0.000	0.000	0.000	0.000
149	A	799	LYS	1	0.863	0.950	11.014	0.251	0.251	0.000	0.000	0.000	0.000
150	A	800	VAL	0	0.047	0.017	13.636	0.025	0.025	0.000	0.000	0.000	0.000
151	A	801	ARG	1	0.809	0.885	15.902	0.181	0.181	0.000	0.000	0.000	0.000
152	A	802	PHE	0	0.012	0.013	16.679	0.005	0.005	0.000	0.000	0.000	0.000
153	A	803	LEU	0	-0.056	-0.017	20.731	0.018	0.018	0.000	0.000	0.000	0.000
154	A	804	LEU	0	0.034	0.001	22.630	0.000	0.000	0.000	0.000	0.000	0.000
155	A	805	GLY	0	0.062	0.049	26.102	0.008	0.008	0.000	0.000	0.000	0.000
156	A	806	GLY	0	0.015	-0.009	28.916	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	807	ARG	1	0.944	0.969	30.583	0.070	0.070	0.000	0.000	0.000	0.000
158	A	808	HIS	0	-0.008	-0.009	25.767	0.010	0.010	0.000	0.000	0.000	0.000
159	A	809	GLY	0	0.005	-0.001	26.524	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	810	GLU	-1	-0.968	-0.972	27.179	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	811	PHE	0	-0.044	-0.023	27.198	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	812	LYS	1	0.925	0.959	26.625	0.124	0.124	0.000	0.000	0.000	0.000
163	A	813	PHE	0	-0.033	-0.006	27.394	0.009	0.009	0.000	0.000	0.000	0.000
164	A	814	LEU	0	0.023	0.004	31.477	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	815	PRO	0	0.016	0.025	31.655	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	816	PRO	0	-0.015	0.005	31.403	0.006	0.006	0.000	0.000	0.000	0.000
167	A	817	PRO	0	0.046	0.002	34.581	0.000	0.000	0.000	0.000	0.000	0.000
168	A	818	GLY	0	-0.033	-0.021	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	819	TYR	0	-0.027	-0.009	30.125	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	820	ALA	0	0.035	0.031	33.152	0.003	0.003	0.000	0.000	0.000	0.000
171	A	821	ALA	0	0.009	-0.007	30.304	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	822	CYS	0	0.012	0.004	25.066	0.005	0.005	0.000	0.000	0.000	0.000
173	A	823	TYR	0	-0.024	-0.003	28.387	0.006	0.006	0.000	0.000	0.000	0.000
174	A	824	GLU	-1	-0.961	-0.986	29.491	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	825	ALA	0	-0.013	-0.003	29.428	0.005	0.005	0.000	0.000	0.000	0.000
176	A	826	VAL	0	-0.087	-0.024	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	827	LEU	0	0.062	0.048	29.071	0.007	0.007	0.000	0.000	0.000	0.000
178	A	828	PRO	0	0.009	-0.022	32.302	0.002	0.002	0.000	0.000	0.000	0.000
179	A	829	LYS	1	0.891	0.938	30.431	0.057	0.057	0.000	0.000	0.000	0.000
180	A	830	GLU	-1	-0.854	-0.915	27.064	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	831	LYS	1	0.933	0.944	28.101	0.055	0.055	0.000	0.000	0.000	0.000
182	A	832	LEU	0	0.007	0.027	24.663	0.002	0.002	0.000	0.000	0.000	0.000
183	A	833	LYS	1	0.838	0.912	22.344	0.093	0.093	0.000	0.000	0.000	0.000
184	A	834	VAL	0	0.009	0.002	16.916	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	835	GLU	-1	-0.900	-0.927	16.783	-0.154	-0.154	0.000	0.000	0.000	0.000
186	A	836	HIS	0	0.015	-0.017	9.181	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	837	SER	0	-0.024	0.007	10.848	0.092	0.092	0.000	0.000	0.000	0.000
188	A	838	ARG	1	1.002	0.983	7.200	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	839	GLU	-1	-0.807	-0.895	2.601	-0.112	0.288	2.996	-2.081	-1.314	-0.018
190	A	840	TYR	0	-0.055	-0.043	6.902	0.039	0.039	0.000	0.000	0.000	0.000
191	A	841	LYS	1	0.914	0.957	8.583	-0.370	-0.370	0.000	0.000	0.000	0.000
192	A	842	NME	0	0.061	0.041	7.674	0.123	0.123	0.000	0.000	0.000	0.000
193	A	901	IPA	0	-0.033	-0.012	9.985	0.032	0.032	0.000	0.000	0.000	0.000
194	A	902	CL-	-1	-0.929	-0.965	8.218	-0.588	-0.588	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:651:ACE)