FMO DATABASE

FMODB ID: 4N54N

Calculation Name: 6A84-A-Docking63-cpd15a

Preferred Name:

Target Type:

Ligand Name: 2-(4-chloro-1,2-dihydro-1'h-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3h)-one

ligand 3-letter code: 9SU

PDB ID: 6A84

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: Docking

Registration Date: 2019-08-23

Reference:

DOI: 10.1021/acs.jmedchem.8b01888

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2638364.053751
FMO2-HF: Nuclear repulsion	2552155.05473
FMO2-HF: Total energy	-86208.999021
FMO2-MP2: Total energy	-86457.093717

3D Structure

Snapshot

Ligand structure

056

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.
-122.314	-74.390	62.620	-31.602	-78.944	0.017

Interactive mode: IFIE and PIEDA for fragment #212(A:1163:056 )

Summations of interaction energy for fragment #212(A:1163:056 )

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.
-122.314	-74.39	62.62	-31.602	-78.944	-0.017

Interaction energy analysis for fragmet #212(A:1163:056 )

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	952	GLY	1	0.818	0.886	20.594	0.224	0.224	0.000	0.000	0.000	0.000
2	A	953	THR	0	0.068	0.010	16.694	-0.022	-0.022	0.000	0.000	0.000	0.000
3	A	954	ILE	0	0.008	0.026	19.798	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	955	LEU	0	-0.005	-0.001	16.508	0.019	0.019	0.000	0.000	0.000	0.000
5	A	956	ILE	0	-0.006	-0.001	20.472	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	957	ASP	-1	-0.851	-0.934	20.963	0.548	0.548	0.000	0.000	0.000	0.000
7	A	958	LEU	0	-0.023	-0.005	19.039	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	959	SER	0	0.019	0.012	22.509	0.031	0.031	0.000	0.000	0.000	0.000
9	A	960	PRO	0	0.064	0.017	23.348	0.021	0.021	0.000	0.000	0.000	0.000
10	A	961	ASP	-1	-0.905	-0.946	24.369	0.443	0.443	0.000	0.000	0.000	0.000
11	A	962	ASP	-1	-0.931	-0.959	24.206	0.465	0.465	0.000	0.000	0.000	0.000
12	A	963	LYS	1	0.972	0.966	24.183	-0.379	-0.379	0.000	0.000	0.000	0.000
13	A	964	GLU	-1	-0.775	-0.832	20.015	0.655	0.655	0.000	0.000	0.000	0.000
14	A	965	PHE	0	-0.008	0.001	19.710	0.114	0.114	0.000	0.000	0.000	0.000
15	A	966	GLN	0	0.000	-0.014	19.216	0.108	0.108	0.000	0.000	0.000	0.000
16	A	967	SER	0	-0.006	0.008	18.686	0.032	0.032	0.000	0.000	0.000	0.000
17	A	968	VAL	0	-0.017	-0.003	14.023	0.111	0.111	0.000	0.000	0.000	0.000
18	A	969	GLU	-1	-0.894	-0.948	15.004	1.271	1.271	0.000	0.000	0.000	0.000
19	A	970	GLU	-1	-0.881	-0.957	16.120	1.111	1.111	0.000	0.000	0.000	0.000
20	A	971	GLU	-1	-0.934	-0.947	12.659	1.344	1.344	0.000	0.000	0.000	0.000
21	A	972	MET	0	-0.093	-0.035	10.331	0.492	0.492	0.000	0.000	0.000	0.000
22	A	973	GLN	0	-0.011	-0.030	12.372	0.269	0.269	0.000	0.000	0.000	0.000
23	A	974	SER	0	-0.002	0.015	14.916	0.020	0.020	0.000	0.000	0.000	0.000
24	A	975	THR	0	-0.025	0.002	10.213	0.148	0.148	0.000	0.000	0.000	0.000
25	A	976	VAL	0	-0.031	-0.011	10.002	0.430	0.430	0.000	0.000	0.000	0.000
26	A	977	ARG	1	0.841	0.932	6.485	-1.341	-1.341	0.000	0.000	0.000	0.000
27	A	978	GLU	-1	-0.858	-0.916	11.679	0.877	0.877	0.000	0.000	0.000	0.000
28	A	979	HIS	0	-0.051	-0.059	6.620	-0.302	-0.302	0.000	0.000	0.000	0.000
29	A	980	ARG	1	0.908	0.915	9.188	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	981	ASP	-1	-0.841	-0.913	10.218	1.081	1.081	0.000	0.000	0.000	0.000
31	A	982	GLY	0	0.019	0.010	12.507	0.000	0.000	0.000	0.000	0.000	0.000
32	A	983	GLY	0	0.026	0.015	12.697	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	984	HIS	0	-0.063	-0.015	12.451	0.085	0.085	0.000	0.000	0.000	0.000
34	A	985	ALA	0	-0.031	-0.026	8.634	0.040	0.040	0.000	0.000	0.000	0.000
35	A	986	GLY	0	0.031	-0.006	9.619	0.210	0.210	0.000	0.000	0.000	0.000
36	A	987	GLY	0	0.025	0.014	10.422	0.075	0.075	0.000	0.000	0.000	0.000
37	A	988	ILE	0	-0.002	0.005	13.419	0.081	0.081	0.000	0.000	0.000	0.000
38	A	989	PHE	0	-0.031	-0.016	10.159	0.027	0.027	0.000	0.000	0.000	0.000
39	A	990	ASN	0	0.063	0.033	14.983	0.070	0.070	0.000	0.000	0.000	0.000
40	A	991	ARG	1	0.905	0.953	15.789	-0.757	-0.757	0.000	0.000	0.000	0.000
41	A	992	TYR	0	-0.063	-0.067	9.855	0.147	0.147	0.000	0.000	0.000	0.000
42	A	993	ASN	0	0.016	0.013	16.259	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	994	ILE	0	0.012	0.001	14.723	0.121	0.121	0.000	0.000	0.000	0.000
44	A	995	LEU	0	-0.048	-0.017	17.259	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	996	LYS	1	0.928	0.957	17.524	-0.667	-0.667	0.000	0.000	0.000	0.000
46	A	997	ILE	0	0.028	0.036	15.632	0.174	0.174	0.000	0.000	0.000	0.000
47	A	998	GLN	0	-0.046	-0.023	16.272	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	999	LYS	1	0.907	0.949	16.275	-0.435	-0.435	0.000	0.000	0.000	0.000
49	A	1000	VAL	0	0.011	0.007	14.223	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	1001	CYS	0	-0.020	0.019	17.440	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	1002	ASN	0	0.017	-0.034	18.467	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	1003	LYS	1	0.938	0.948	20.441	0.086	0.086	0.000	0.000	0.000	0.000
53	A	1004	LYS	1	0.970	0.990	19.730	0.462	0.462	0.000	0.000	0.000	0.000
54	A	1005	LEU	0	-0.036	-0.022	15.212	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	1006	TRP	0	0.065	0.038	17.542	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	1007	GLU	-1	-0.843	-0.905	20.026	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	1008	ARG	1	0.940	0.971	15.607	0.801	0.801	0.000	0.000	0.000	0.000
58	A	1009	TYR	0	-0.041	-0.019	14.948	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	1010	THR	0	-0.070	-0.042	18.373	0.014	0.014	0.000	0.000	0.000	0.000
60	A	1011	HIS	0	-0.008	0.007	21.693	0.040	0.040	0.000	0.000	0.000	0.000
61	A	1012	ARG	1	0.890	0.947	17.524	0.523	0.523	0.000	0.000	0.000	0.000
62	A	1013	ARG	1	0.885	0.939	18.894	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	1014	LYS	1	0.882	0.933	20.370	0.166	0.166	0.000	0.000	0.000	0.000
64	A	1015	GLU	-1	-0.840	-0.917	22.543	-0.420	-0.420	0.000	0.000	0.000	0.000
65	A	1016	VAL	0	-0.007	0.001	17.706	0.010	0.010	0.000	0.000	0.000	0.000
66	A	1017	SER	0	-0.029	-0.028	20.975	0.027	0.027	0.000	0.000	0.000	0.000
67	A	1018	GLU	-1	-0.890	-0.938	22.772	-0.140	-0.140	0.000	0.000	0.000	0.000
68	A	1019	GLU	-1	-0.896	-0.905	22.370	-0.376	-0.376	0.000	0.000	0.000	0.000
69	A	1020	ASN	0	-0.087	-0.058	19.729	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	1021	HIS	1	0.873	0.934	22.436	0.087	0.087	0.000	0.000	0.000	0.000
71	A	1022	ASN	0	0.008	0.009	25.668	0.014	0.014	0.000	0.000	0.000	0.000
72	A	1023	HIS	0	0.060	0.039	19.120	0.024	0.024	0.000	0.000	0.000	0.000
73	A	1024	ALA	0	0.052	0.023	18.914	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	1025	ASN	0	-0.060	-0.023	15.291	0.063	0.063	0.000	0.000	0.000	0.000
75	A	1026	GLU	-1	-0.725	-0.844	15.050	0.298	0.298	0.000	0.000	0.000	0.000
76	A	1027	ARG	1	0.868	0.937	11.144	-0.436	-0.436	0.000	0.000	0.000	0.000
77	A	1028	MET	0	0.018	0.025	11.630	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	1029	LEU	0	-0.005	0.001	6.244	0.014	0.014	0.000	0.000	0.000	0.000
79	A	1030	PHE	0	0.026	0.018	5.228	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	1031	HIS	0	-0.026	-0.028	2.653	-6.693	-2.530	1.758	-1.916	-4.005	0.005
81	A	1032	GLY	0	0.040	0.015	1.826	-12.105	-15.893	10.898	-3.731	-3.378	0.042
82	A	1033	SER	0	0.002	-0.006	1.948	-23.659	-20.538	7.770	-4.760	-6.132	-0.060
83	A	1034	PRO	0	0.046	0.035	2.539	-2.519	0.518	1.639	-1.171	-3.505	0.010
84	A	1035	PHE	0	-0.022	-0.018	2.808	-3.479	-0.525	2.530	-1.095	-4.389	0.010
85	A	1036	VAL	0	0.069	0.044	6.205	-0.290	-0.290	0.000	0.000	0.000	0.000
86	A	1037	ASN	0	0.046	0.012	8.047	0.162	0.162	0.000	0.000	0.000	0.000
87	A	1038	ALA	0	-0.014	-0.010	8.969	0.062	0.062	0.000	0.000	0.000	0.000
88	A	1039	ILE	0	0.027	0.025	5.258	0.156	0.156	0.000	0.000	0.000	0.000
89	A	1040	ILE	0	0.043	0.034	9.775	0.173	0.173	0.000	0.000	0.000	0.000
90	A	1041	HIS	0	-0.077	-0.001	12.935	0.135	0.135	0.000	0.000	0.000	0.000
91	A	1042	LYS	1	0.811	0.889	12.816	0.852	0.852	0.000	0.000	0.000	0.000
92	A	1043	GLY	0	0.014	0.019	12.611	0.012	0.012	0.000	0.000	0.000	0.000
93	A	1044	PHE	0	0.009	-0.006	5.889	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	1045	ASP	-1	-0.870	-0.946	8.135	-2.519	-2.519	0.000	0.000	0.000	0.000
95	A	1046	GLU	-1	-0.868	-0.930	7.236	-3.458	-3.458	0.000	0.000	0.000	0.000
96	A	1047	ARG	1	0.912	0.963	5.684	1.889	1.889	0.000	0.000	0.000	0.000
97	A	1048	HIS	0	-0.032	-0.021	3.458	-1.821	-1.218	0.011	-0.079	-0.535	0.000
98	A	1049	ALA	0	0.003	0.009	2.875	-5.510	-3.224	0.457	-1.149	-1.595	-0.011
99	A	1050	TYR	0	-0.040	-0.015	2.100	-15.263	-7.740	7.582	-4.264	-10.842	-0.019
100	A	1051	ILE	0	0.011	-0.012	3.003	1.812	1.663	0.125	0.954	-0.930	0.000
101	A	1052	GLY	0	0.002	-0.003	5.515	0.342	0.342	0.000	0.000	0.000	0.000
102	A	1053	GLY	0	-0.013	0.007	5.519	0.290	0.290	0.000	0.000	0.000	0.000
103	A	1054	MET	0	-0.005	-0.021	5.766	0.165	0.165	0.000	0.000	0.000	0.000
104	A	1055	PHE	0	0.008	0.012	5.359	0.242	0.242	0.000	0.000	0.000	0.000
105	A	1056	GLY	0	0.034	0.042	8.642	0.050	0.050	0.000	0.000	0.000	0.000
106	A	1057	ALA	0	0.012	0.007	7.100	-0.203	-0.203	0.000	0.000	0.000	0.000
107	A	1058	GLY	0	0.073	0.030	6.692	0.282	0.282	0.000	0.000	0.000	0.000
108	A	1059	ILE	0	-0.002	-0.004	4.954	-1.568	-1.568	0.000	0.000	0.000	0.000
109	A	1060	TYR	0	-0.016	-0.007	2.230	-2.323	0.382	5.419	-1.982	-6.142	0.004
110	A	1061	PHE	0	0.006	0.000	3.092	-0.364	1.807	0.183	-0.658	-1.696	-0.003
111	A	1062	ALA	0	0.008	-0.003	2.209	-5.002	-3.604	2.683	-1.136	-2.946	-0.009
112	A	1063	GLU	-1	-0.748	-0.852	3.739	1.515	1.595	0.019	-0.003	-0.096	0.000
113	A	1064	ASN	0	0.015	0.006	5.847	-0.320	-0.320	0.000	0.000	0.000	0.000
114	A	1065	SER	0	0.103	0.060	5.453	1.477	1.477	0.000	0.000	0.000	0.000
115	A	1066	SER	0	0.050	0.032	6.450	1.246	1.246	0.000	0.000	0.000	0.000
116	A	1067	LYS	1	0.802	0.892	2.356	-2.451	-1.335	1.972	-0.510	-2.579	0.002
117	A	1068	SER	0	0.035	0.006	1.994	-13.815	-11.619	5.951	-3.497	-4.650	0.031
118	A	1069	ASN	0	0.010	0.029	3.453	-2.418	-2.778	0.018	0.738	-0.396	0.002
119	A	1070	GLN	0	0.018	0.019	5.025	-1.310	-1.310	0.000	0.000	0.000	0.000
120	A	1071	TYR	0	-0.002	-0.008	2.168	-13.887	-3.989	8.656	-3.505	-15.049	-0.015
121	A	1072	VAL	0	-0.016	0.003	3.742	-0.906	-0.147	0.009	-0.234	-0.535	-0.001
122	A	1073	TYR	0	-0.005	-0.009	5.945	-0.365	-0.365	0.000	0.000	0.000	0.000
123	A	1074	GLY	0	0.004	0.005	2.771	-1.797	-0.678	0.510	-0.742	-0.888	0.005
124	A	1075	ILE	0	-0.015	-0.005	2.410	-4.536	-1.143	2.799	-1.104	-5.087	0.013
125	A	1076	GLY	0	0.010	0.014	4.149	-0.981	-0.653	0.003	-0.059	-0.272	0.000
126	A	1077	GLY	0	0.065	0.036	6.200	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	1078	GLY	0	-0.034	-0.012	6.337	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	1079	THR	0	-0.025	-0.027	6.975	-0.277	-0.277	0.000	0.000	0.000	0.000
129	A	1080	GLY	0	0.035	0.017	9.244	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	1081	CYS	0	-0.098	-0.002	10.084	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	1082	PRO	0	0.017	-0.009	10.621	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	1083	VAL	0	-0.010	-0.006	12.666	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	1084	HIS	0	0.025	-0.027	15.978	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	1085	LYS	1	0.895	0.961	12.143	-0.477	-0.477	0.000	0.000	0.000	0.000
135	A	1086	ASP	-1	-0.768	-0.891	14.428	0.839	0.839	0.000	0.000	0.000	0.000
136	A	1087	ARG	1	0.858	0.926	10.390	-0.960	-0.960	0.000	0.000	0.000	0.000
137	A	1088	SER	0	-0.004	-0.003	12.836	0.229	0.229	0.000	0.000	0.000	0.000
138	A	1089	CYS	0	-0.083	0.035	15.168	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	1090	TYR	0	0.010	-0.023	16.603	0.060	0.060	0.000	0.000	0.000	0.000
140	A	1091	ILE	0	0.001	-0.012	19.024	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	1092	CYS	0	-0.033	-0.033	15.424	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	1093	HIS	0	0.042	0.027	16.377	0.149	0.149	0.000	0.000	0.000	0.000
143	A	1094	ARG	1	0.796	0.906	10.922	-1.966	-1.966	0.000	0.000	0.000	0.000
144	A	1095	GLN	0	-0.012	-0.026	10.622	-0.254	-0.254	0.000	0.000	0.000	0.000
145	A	1096	LEU	0	-0.030	0.003	5.151	0.439	0.535	-0.001	-0.003	-0.092	0.000
146	A	1097	LEU	0	-0.030	-0.016	6.610	-1.249	-1.249	0.000	0.000	0.000	0.000
147	A	1098	PHE	0	0.043	0.026	7.164	1.512	1.512	0.000	0.000	0.000	0.000
148	A	1099	CYS	0	-0.069	-0.038	7.738	-0.879	-0.879	0.000	0.000	0.000	0.000
149	A	1100	ARG	1	0.824	0.895	10.358	-0.446	-0.446	0.000	0.000	0.000	0.000
150	A	1101	VAL	0	-0.010	-0.004	8.443	-0.231	-0.231	0.000	0.000	0.000	0.000
151	A	1102	THR	0	-0.006	-0.012	11.896	0.017	0.017	0.000	0.000	0.000	0.000
152	A	1103	LEU	0	-0.007	0.001	9.686	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	1104	GLY	0	0.052	0.044	13.494	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	1105	LYS	1	0.908	0.972	16.580	0.248	0.248	0.000	0.000	0.000	0.000
155	A	1106	SER	0	-0.006	0.007	12.029	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	1107	PHE	0	-0.023	-0.011	13.892	0.052	0.052	0.000	0.000	0.000	0.000
157	A	1108	LEU	0	-0.017	-0.001	12.859	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	1109	GLN	0	0.016	0.010	11.027	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	1110	PHE	0	0.006	-0.001	11.321	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	1111	SER	0	0.018	0.018	8.801	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	1112	ALA	0	0.033	0.027	11.095	0.057	0.057	0.000	0.000	0.000	0.000
162	A	1113	MET	0	-0.023	-0.014	7.124	0.060	0.060	0.000	0.000	0.000	0.000
163	A	1114	NME	0	0.063	0.050	8.460	0.084	0.084	0.000	0.000	0.000	0.000
164	A	1114	ACE	0	0.019	-0.018	9.952	0.096	0.096	0.000	0.000	0.000	0.000
165	A	1115	MET	0	-0.070	-0.030	8.290	-0.811	-0.811	0.000	0.000	0.000	0.000
166	A	1116	ALA	0	-0.027	0.006	10.385	0.343	0.343	0.000	0.000	0.000	0.000
167	A	1117	HIS	0	0.017	-0.002	12.803	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	1118	SER	0	-0.017	-0.005	14.238	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1119	PRO	0	0.018	0.008	14.050	0.032	0.032	0.000	0.000	0.000	0.000
170	A	1120	PRO	0	0.074	0.024	17.292	0.026	0.026	0.000	0.000	0.000	0.000
171	A	1121	GLY	0	-0.001	0.017	20.880	0.033	0.033	0.000	0.000	0.000	0.000
172	A	1122	HIS	0	-0.091	-0.055	16.197	0.093	0.093	0.000	0.000	0.000	0.000
173	A	1123	HIS	0	0.005	-0.027	15.962	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	1124	SER	0	-0.031	-0.032	10.726	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	1125	VAL	0	0.003	0.011	9.442	0.064	0.064	0.000	0.000	0.000	0.000
176	A	1126	THR	0	-0.012	-0.027	8.752	0.042	0.042	0.000	0.000	0.000	0.000
177	A	1127	GLY	0	0.031	0.011	7.257	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	1128	ARG	1	0.983	0.970	7.651	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	1129	PRO	0	-0.036	-0.025	7.705	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	1130	SER	0	0.005	-0.001	10.331	0.076	0.076	0.000	0.000	0.000	0.000
181	A	1131	VAL	0	-0.023	0.004	12.979	0.018	0.018	0.000	0.000	0.000	0.000
182	A	1132	ASN	0	-0.015	-0.020	11.332	0.036	0.036	0.000	0.000	0.000	0.000
183	A	1133	GLY	0	0.041	0.020	12.851	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1134	LEU	0	0.021	0.005	13.663	0.017	0.017	0.000	0.000	0.000	0.000
185	A	1135	ALA	0	-0.114	-0.048	8.432	0.146	0.146	0.000	0.000	0.000	0.000
186	A	1136	LEU	0	0.016	0.015	8.056	-0.148	-0.148	0.000	0.000	0.000	0.000
187	A	1137	ALA	0	-0.058	-0.023	6.913	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	1138	GLU	-1	-0.900	-0.957	2.339	-6.245	-3.259	1.630	-1.675	-2.940	-0.023
189	A	1139	TYR	0	-0.090	-0.084	4.109	-0.278	-0.119	0.000	-0.014	-0.144	0.000
190	A	1140	VAL	0	-0.018	0.003	4.753	-0.269	-0.139	-0.001	-0.007	-0.121	0.000
191	A	1141	ILE	0	0.012	0.009	7.094	0.271	0.271	0.000	0.000	0.000	0.000
192	A	1142	TYR	0	0.001	-0.030	9.667	-0.406	-0.406	0.000	0.000	0.000	0.000
193	A	1143	ARG	1	0.969	0.988	11.637	0.761	0.761	0.000	0.000	0.000	0.000
194	A	1144	GLY	0	0.061	0.036	10.713	0.053	0.053	0.000	0.000	0.000	0.000
195	A	1145	GLU	-1	-0.930	-0.986	11.705	-0.847	-0.847	0.000	0.000	0.000	0.000
196	A	1146	GLN	0	-0.051	-0.034	13.517	0.128	0.128	0.000	0.000	0.000	0.000
197	A	1147	ALA	0	0.017	0.011	10.560	0.215	0.215	0.000	0.000	0.000	0.000
198	A	1148	TYR	0	-0.037	-0.042	12.642	-0.318	-0.318	0.000	0.000	0.000	0.000
199	A	1149	PRO	0	-0.022	-0.015	10.510	0.298	0.298	0.000	0.000	0.000	0.000
200	A	1150	GLU	-1	-0.804	-0.888	11.941	0.524	0.524	0.000	0.000	0.000	0.000
201	A	1151	TYR	0	-0.034	-0.057	12.638	-0.143	-0.143	0.000	0.000	0.000	0.000
202	A	1152	LEU	0	-0.032	-0.016	11.620	0.302	0.302	0.000	0.000	0.000	0.000
203	A	1153	ILE	0	0.027	0.012	10.654	-0.182	-0.182	0.000	0.000	0.000	0.000
204	A	1154	THR	0	-0.020	-0.015	12.072	0.159	0.159	0.000	0.000	0.000	0.000
205	A	1155	TYR	0	-0.011	-0.030	9.213	0.126	0.126	0.000	0.000	0.000	0.000
206	A	1156	GLN	0	0.027	0.019	14.816	0.003	0.003	0.000	0.000	0.000	0.000
207	A	1157	ILE	0	-0.016	0.005	12.900	0.077	0.077	0.000	0.000	0.000	0.000
208	A	1158	MET	0	0.003	-0.004	15.624	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	1159	ARG	1	0.928	0.957	18.593	-0.605	-0.605	0.000	0.000	0.000	0.000
210	A	1160	PRO	0	-0.060	-0.028	19.180	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	1161	GLU	-2	-1.787	-1.870	21.748	1.185	1.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #212(A:1163:056 )