FMO DATABASE

FMODB ID: Q8Z3Y

Calculation Name: 6A84-A-Docking63-cpd15c

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	-2641441.818635
FMO2-HF: Nuclear repulsion	2555133.965651
FMO2-HF: Total energy	-86307.852984
FMO2-MP2: Total energy	-86556.116275

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.
-122.951	-74.856	62.718	-31.710	-79.100	0.019

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.
-122.951	-74.856	62.718	-31.71	-79.1	-0.019

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 : -0.019 / 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	20.582	0.280	0.280	0.000	0.000	0.000	0.000
2	A	953	THR	0	0.068	0.010	16.681	-0.018	-0.018	0.000	0.000	0.000	0.000
3	A	954	ILE	0	0.008	0.026	19.785	0.003	0.003	0.000	0.000	0.000	0.000
4	A	955	LEU	0	-0.005	-0.001	16.503	0.006	0.006	0.000	0.000	0.000	0.000
5	A	956	ILE	0	-0.006	-0.001	20.467	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	957	ASP	-1	-0.851	-0.934	20.963	0.456	0.456	0.000	0.000	0.000	0.000
7	A	958	LEU	0	-0.023	-0.005	19.038	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	959	SER	0	0.019	0.012	22.508	0.031	0.031	0.000	0.000	0.000	0.000
9	A	960	PRO	0	0.064	0.017	23.346	0.017	0.017	0.000	0.000	0.000	0.000
10	A	961	ASP	-1	-0.905	-0.946	24.368	0.381	0.381	0.000	0.000	0.000	0.000
11	A	962	ASP	-1	-0.931	-0.959	24.205	0.378	0.378	0.000	0.000	0.000	0.000
12	A	963	LYS	1	0.972	0.966	24.180	-0.308	-0.308	0.000	0.000	0.000	0.000
13	A	964	GLU	-1	-0.775	-0.832	20.013	0.527	0.527	0.000	0.000	0.000	0.000
14	A	965	PHE	0	-0.008	0.001	19.708	0.100	0.100	0.000	0.000	0.000	0.000
15	A	966	GLN	0	0.000	-0.014	19.213	0.098	0.098	0.000	0.000	0.000	0.000
16	A	967	SER	0	-0.006	0.008	18.693	0.029	0.029	0.000	0.000	0.000	0.000
17	A	968	VAL	0	-0.016	-0.003	14.021	0.101	0.101	0.000	0.000	0.000	0.000
18	A	969	GLU	-1	-0.893	-0.948	15.001	1.135	1.135	0.000	0.000	0.000	0.000
19	A	970	GLU	-1	-0.881	-0.957	16.117	0.973	0.973	0.000	0.000	0.000	0.000
20	A	971	GLU	-1	-0.934	-0.947	12.657	1.161	1.161	0.000	0.000	0.000	0.000
21	A	972	MET	0	-0.093	-0.035	10.330	0.462	0.462	0.000	0.000	0.000	0.000
22	A	973	GLN	0	-0.011	-0.030	12.373	0.250	0.250	0.000	0.000	0.000	0.000
23	A	974	SER	0	-0.002	0.015	14.915	0.016	0.016	0.000	0.000	0.000	0.000
24	A	975	THR	0	-0.025	0.002	10.213	0.136	0.136	0.000	0.000	0.000	0.000
25	A	976	VAL	0	-0.031	-0.011	10.001	0.395	0.395	0.000	0.000	0.000	0.000
26	A	977	ARG	1	0.841	0.932	6.479	-1.056	-1.056	0.000	0.000	0.000	0.000
27	A	978	GLU	-1	-0.858	-0.916	11.675	0.745	0.745	0.000	0.000	0.000	0.000
28	A	979	HIS	0	-0.051	-0.060	6.620	-0.329	-0.329	0.000	0.000	0.000	0.000
29	A	980	ARG	1	0.908	0.915	9.185	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	981	ASP	-1	-0.842	-0.913	10.214	0.857	0.857	0.000	0.000	0.000	0.000
31	A	982	GLY	0	0.020	0.010	12.503	0.015	0.015	0.000	0.000	0.000	0.000
32	A	983	GLY	0	0.026	0.015	12.695	0.003	0.003	0.000	0.000	0.000	0.000
33	A	984	HIS	0	-0.062	-0.015	12.456	0.081	0.081	0.000	0.000	0.000	0.000
34	A	985	ALA	0	-0.031	-0.026	8.631	0.054	0.054	0.000	0.000	0.000	0.000
35	A	986	GLY	0	0.030	-0.006	9.614	0.186	0.186	0.000	0.000	0.000	0.000
36	A	987	GLY	0	0.026	0.014	10.417	0.086	0.086	0.000	0.000	0.000	0.000
37	A	988	ILE	0	-0.002	0.005	13.414	0.065	0.065	0.000	0.000	0.000	0.000
38	A	989	PHE	0	-0.031	-0.016	10.156	0.032	0.032	0.000	0.000	0.000	0.000
39	A	990	ASN	0	0.063	0.034	14.979	0.056	0.056	0.000	0.000	0.000	0.000
40	A	991	ARG	1	0.909	0.951	15.787	-0.673	-0.673	0.000	0.000	0.000	0.000
41	A	992	TYR	0	-0.063	-0.067	9.854	0.137	0.137	0.000	0.000	0.000	0.000
42	A	993	ASN	0	0.016	0.013	16.257	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	994	ILE	0	0.011	0.001	14.722	0.110	0.110	0.000	0.000	0.000	0.000
44	A	995	LEU	0	-0.048	-0.017	17.258	-0.111	-0.111	0.000	0.000	0.000	0.000
45	A	996	LYS	1	0.928	0.957	17.523	-0.578	-0.578	0.000	0.000	0.000	0.000
46	A	997	ILE	0	0.028	0.036	15.630	0.153	0.153	0.000	0.000	0.000	0.000
47	A	998	GLN	0	-0.046	-0.023	16.272	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	999	LYS	1	0.907	0.949	16.275	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	1000	VAL	0	0.011	0.007	14.224	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	1001	CYS	0	-0.020	0.019	17.440	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	1002	ASN	0	0.017	-0.034	18.455	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	1003	LYS	1	0.938	0.948	20.427	0.146	0.146	0.000	0.000	0.000	0.000
53	A	1004	LYS	1	0.970	0.990	19.724	0.525	0.525	0.000	0.000	0.000	0.000
54	A	1005	LEU	0	-0.036	-0.022	15.200	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	1006	TRP	0	0.065	0.038	17.541	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	1007	GLU	-1	-0.843	-0.905	20.010	-0.220	-0.220	0.000	0.000	0.000	0.000
57	A	1008	ARG	1	0.940	0.971	15.602	0.940	0.940	0.000	0.000	0.000	0.000
58	A	1009	TYR	0	-0.041	-0.019	14.956	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	1010	THR	0	-0.070	-0.042	18.361	0.018	0.018	0.000	0.000	0.000	0.000
60	A	1011	HIS	0	-0.008	0.007	21.701	0.047	0.047	0.000	0.000	0.000	0.000
61	A	1012	ARG	1	0.890	0.947	17.510	0.686	0.686	0.000	0.000	0.000	0.000
62	A	1013	ARG	1	0.885	0.939	18.901	0.050	0.050	0.000	0.000	0.000	0.000
63	A	1014	LYS	1	0.882	0.933	20.378	0.251	0.251	0.000	0.000	0.000	0.000
64	A	1015	GLU	-1	-0.840	-0.917	22.548	-0.529	-0.529	0.000	0.000	0.000	0.000
65	A	1016	VAL	0	-0.007	0.001	17.710	0.011	0.011	0.000	0.000	0.000	0.000
66	A	1017	SER	0	-0.029	-0.028	20.979	0.030	0.030	0.000	0.000	0.000	0.000
67	A	1018	GLU	-1	-0.890	-0.938	22.776	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	1019	GLU	-1	-0.896	-0.905	22.374	-0.491	-0.491	0.000	0.000	0.000	0.000
69	A	1020	ASN	0	-0.087	-0.058	19.731	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	1021	HIS	1	0.873	0.934	22.437	0.194	0.194	0.000	0.000	0.000	0.000
71	A	1022	ASN	0	0.008	0.010	25.671	0.014	0.014	0.000	0.000	0.000	0.000
72	A	1023	HIS	0	0.060	0.039	19.122	0.026	0.026	0.000	0.000	0.000	0.000
73	A	1024	ALA	0	0.052	0.023	18.917	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	1025	ASN	0	-0.060	-0.023	15.292	0.051	0.051	0.000	0.000	0.000	0.000
75	A	1026	GLU	-1	-0.725	-0.844	15.053	0.110	0.110	0.000	0.000	0.000	0.000
76	A	1027	ARG	1	0.868	0.937	11.149	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	1028	MET	0	0.018	0.025	11.634	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	1029	LEU	0	-0.005	0.001	6.247	0.015	0.015	0.000	0.000	0.000	0.000
79	A	1030	PHE	0	0.026	0.018	5.226	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	1031	HIS	0	-0.026	-0.028	2.645	-6.907	-2.759	1.809	-1.926	-4.030	0.005
81	A	1032	GLY	0	0.040	0.015	1.828	-11.951	-15.692	10.847	-3.721	-3.385	0.042
82	A	1033	SER	0	0.002	-0.006	1.950	-24.173	-20.979	7.711	-4.758	-6.149	-0.060
83	A	1034	PRO	0	0.045	0.034	2.494	-1.971	0.887	1.800	-1.123	-3.535	0.009
84	A	1035	PHE	0	-0.021	-0.018	2.782	-3.747	-0.306	2.672	-1.413	-4.700	0.011
85	A	1036	VAL	0	0.068	0.043	6.202	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	1037	ASN	0	0.046	0.013	8.038	0.199	0.199	0.000	0.000	0.000	0.000
87	A	1038	ALA	0	-0.014	-0.010	8.962	0.099	0.099	0.000	0.000	0.000	0.000
88	A	1039	ILE	0	0.027	0.025	5.243	0.188	0.188	0.000	0.000	0.000	0.000
89	A	1040	ILE	0	0.043	0.034	9.762	0.205	0.205	0.000	0.000	0.000	0.000
90	A	1041	HIS	0	-0.077	-0.001	12.922	0.181	0.181	0.000	0.000	0.000	0.000
91	A	1042	LYS	1	0.811	0.890	12.809	0.929	0.929	0.000	0.000	0.000	0.000
92	A	1043	GLY	0	0.014	0.019	12.605	0.027	0.027	0.000	0.000	0.000	0.000
93	A	1044	PHE	0	0.009	-0.006	5.872	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	1045	ASP	-1	-0.870	-0.945	8.130	-2.696	-2.696	0.000	0.000	0.000	0.000
95	A	1046	GLU	-1	-0.868	-0.930	7.231	-3.714	-3.714	0.000	0.000	0.000	0.000
96	A	1047	ARG	1	0.913	0.964	5.680	1.522	1.522	0.000	0.000	0.000	0.000
97	A	1048	HIS	0	-0.032	-0.020	3.453	-2.034	-1.428	0.011	-0.080	-0.536	0.000
98	A	1049	ALA	0	0.003	0.008	2.871	-5.947	-3.600	0.460	-1.163	-1.644	-0.011
99	A	1050	TYR	0	-0.041	-0.016	2.096	-15.731	-8.238	7.422	-4.222	-10.693	-0.019
100	A	1051	ILE	0	0.011	-0.011	3.001	2.273	2.096	0.126	0.958	-0.907	0.000
101	A	1052	GLY	0	0.003	-0.003	5.522	0.512	0.512	0.000	0.000	0.000	0.000
102	A	1053	GLY	0	-0.014	0.006	5.518	0.325	0.325	0.000	0.000	0.000	0.000
103	A	1054	MET	0	-0.005	-0.020	5.763	0.275	0.275	0.000	0.000	0.000	0.000
104	A	1055	PHE	0	0.009	0.012	5.359	0.309	0.309	0.000	0.000	0.000	0.000
105	A	1056	GLY	0	0.034	0.042	8.641	0.076	0.076	0.000	0.000	0.000	0.000
106	A	1057	ALA	0	0.012	0.007	7.099	-0.295	-0.295	0.000	0.000	0.000	0.000
107	A	1058	GLY	0	0.073	0.030	6.696	0.386	0.386	0.000	0.000	0.000	0.000
108	A	1059	ILE	0	-0.002	-0.004	4.941	-1.812	-1.812	0.000	0.000	0.000	0.000
109	A	1060	TYR	0	-0.016	-0.007	2.234	-2.171	0.532	5.406	-1.975	-6.133	0.004
110	A	1061	PHE	0	0.006	0.000	3.100	-0.480	1.693	0.180	-0.655	-1.699	-0.003
111	A	1062	ALA	0	0.008	-0.003	2.209	-4.971	-3.577	2.680	-1.136	-2.938	-0.009
112	A	1063	GLU	-1	-0.748	-0.852	3.737	1.290	1.369	0.019	-0.003	-0.095	0.000
113	A	1064	ASN	0	0.015	0.006	5.847	-0.305	-0.305	0.000	0.000	0.000	0.000
114	A	1065	SER	0	0.103	0.060	5.453	1.420	1.420	0.000	0.000	0.000	0.000
115	A	1066	SER	0	0.050	0.032	6.449	1.197	1.197	0.000	0.000	0.000	0.000
116	A	1067	LYS	1	0.801	0.892	2.353	-1.990	-0.879	1.995	-0.512	-2.594	0.002
117	A	1068	SER	0	0.035	0.006	1.989	-13.840	-11.710	6.040	-3.512	-4.658	0.031
118	A	1069	ASN	0	0.010	0.029	3.453	-2.527	-2.889	0.018	0.748	-0.404	0.002
119	A	1070	GLN	0	0.017	0.019	5.022	-1.343	-1.343	0.000	0.000	0.000	0.000
120	A	1071	TYR	0	-0.003	-0.008	2.167	-13.770	-3.935	8.596	-3.465	-14.965	-0.015
121	A	1072	VAL	0	-0.017	0.003	3.746	-1.245	-0.459	0.010	-0.230	-0.566	-0.001
122	A	1073	TYR	0	-0.004	-0.008	5.927	-0.346	-0.346	0.000	0.000	0.000	0.000
123	A	1074	GLY	0	0.003	0.005	2.778	-1.433	-0.347	0.540	-0.724	-0.902	0.004
124	A	1075	ILE	0	-0.013	-0.006	2.422	-4.399	-1.078	2.740	-1.042	-5.018	0.012
125	A	1076	GLY	0	0.008	0.014	4.159	-0.577	-0.273	0.003	-0.056	-0.251	0.000
126	A	1077	GLY	0	0.065	0.036	6.172	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	1078	GLY	0	-0.033	-0.012	6.295	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	1079	THR	0	-0.024	-0.026	6.935	-0.230	-0.230	0.000	0.000	0.000	0.000
129	A	1080	GLY	0	0.035	0.017	9.192	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	1081	CYS	0	-0.098	-0.002	10.030	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1082	PRO	0	0.017	-0.009	10.567	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	1083	VAL	0	-0.010	-0.006	12.619	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	1084	HIS	0	0.025	-0.027	15.925	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	1085	LYS	1	0.895	0.961	12.112	-0.773	-0.773	0.000	0.000	0.000	0.000
135	A	1086	ASP	-1	-0.768	-0.891	14.381	0.798	0.798	0.000	0.000	0.000	0.000
136	A	1087	ARG	1	0.858	0.926	10.371	-0.933	-0.933	0.000	0.000	0.000	0.000
137	A	1088	SER	0	-0.004	-0.003	12.815	0.177	0.177	0.000	0.000	0.000	0.000
138	A	1089	CYS	0	-0.083	0.035	15.146	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	1090	TYR	0	0.010	-0.022	16.575	0.049	0.049	0.000	0.000	0.000	0.000
140	A	1091	ILE	0	0.001	-0.012	19.002	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	1092	CYS	0	-0.033	-0.033	15.410	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	1093	HIS	0	0.042	0.027	16.355	0.128	0.128	0.000	0.000	0.000	0.000
143	A	1094	ARG	1	0.796	0.905	10.923	-1.746	-1.746	0.000	0.000	0.000	0.000
144	A	1095	GLN	0	-0.012	-0.026	10.623	-0.233	-0.233	0.000	0.000	0.000	0.000
145	A	1096	LEU	0	-0.030	0.003	5.151	0.347	0.443	-0.001	-0.002	-0.092	0.000
146	A	1097	LEU	0	-0.029	-0.016	6.610	-1.189	-1.189	0.000	0.000	0.000	0.000
147	A	1098	PHE	0	0.043	0.026	7.163	1.474	1.474	0.000	0.000	0.000	0.000
148	A	1099	CYS	0	-0.069	-0.038	7.737	-0.867	-0.867	0.000	0.000	0.000	0.000
149	A	1100	ARG	1	0.824	0.895	10.356	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	1101	VAL	0	-0.011	-0.004	8.450	-0.245	-0.245	0.000	0.000	0.000	0.000
151	A	1102	THR	0	-0.006	-0.012	11.903	0.048	0.048	0.000	0.000	0.000	0.000
152	A	1103	LEU	0	-0.007	0.000	9.689	-0.165	-0.165	0.000	0.000	0.000	0.000
153	A	1104	GLY	0	0.052	0.044	13.497	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	1105	LYS	1	0.908	0.972	16.582	0.377	0.377	0.000	0.000	0.000	0.000
155	A	1106	SER	0	-0.006	0.007	12.031	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	1107	PHE	0	-0.023	-0.011	13.892	0.067	0.067	0.000	0.000	0.000	0.000
157	A	1108	LEU	0	-0.017	-0.002	12.860	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	1109	GLN	0	0.016	0.010	11.028	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	1110	PHE	0	0.006	-0.001	11.322	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	1111	SER	0	0.018	0.018	8.800	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	1112	ALA	0	0.033	0.027	11.093	0.055	0.055	0.000	0.000	0.000	0.000
162	A	1113	MET	0	-0.023	-0.014	7.121	0.054	0.054	0.000	0.000	0.000	0.000
163	A	1114	NME	0	0.063	0.050	8.465	0.104	0.104	0.000	0.000	0.000	0.000
164	A	1114	ACE	0	0.019	-0.017	9.964	0.113	0.113	0.000	0.000	0.000	0.000
165	A	1115	MET	0	-0.070	-0.030	8.310	-0.941	-0.941	0.000	0.000	0.000	0.000
166	A	1116	ALA	0	-0.027	0.006	10.403	0.402	0.402	0.000	0.000	0.000	0.000
167	A	1117	HIS	0	0.017	-0.002	12.802	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	1118	SER	0	-0.017	-0.005	14.239	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	1119	PRO	0	0.018	0.008	14.050	0.051	0.051	0.000	0.000	0.000	0.000
170	A	1120	PRO	0	0.075	0.024	17.293	0.025	0.025	0.000	0.000	0.000	0.000
171	A	1121	GLY	0	0.000	0.017	20.882	0.034	0.034	0.000	0.000	0.000	0.000
172	A	1122	HIS	0	-0.091	-0.055	16.199	0.095	0.095	0.000	0.000	0.000	0.000
173	A	1123	HIS	0	0.005	-0.027	15.965	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	1124	SER	0	-0.031	-0.032	10.729	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	1125	VAL	0	0.003	0.011	9.443	0.097	0.097	0.000	0.000	0.000	0.000
176	A	1126	THR	0	-0.012	-0.027	8.754	0.008	0.008	0.000	0.000	0.000	0.000
177	A	1127	GLY	0	0.031	0.011	7.258	0.013	0.013	0.000	0.000	0.000	0.000
178	A	1128	ARG	1	0.983	0.970	7.650	0.082	0.082	0.000	0.000	0.000	0.000
179	A	1129	PRO	0	-0.036	-0.025	7.706	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	1130	SER	0	0.006	0.000	10.331	0.084	0.084	0.000	0.000	0.000	0.000
181	A	1131	VAL	0	-0.025	0.003	12.978	0.031	0.031	0.000	0.000	0.000	0.000
182	A	1132	ASN	0	-0.015	-0.020	11.332	0.057	0.057	0.000	0.000	0.000	0.000
183	A	1133	GLY	0	0.041	0.020	12.846	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	1134	LEU	0	0.021	0.005	13.659	0.016	0.016	0.000	0.000	0.000	0.000
185	A	1135	ALA	0	-0.114	-0.048	8.426	0.134	0.134	0.000	0.000	0.000	0.000
186	A	1136	LEU	0	0.016	0.015	8.054	-0.138	-0.138	0.000	0.000	0.000	0.000
187	A	1137	ALA	0	-0.058	-0.023	6.910	-0.222	-0.222	0.000	0.000	0.000	0.000
188	A	1138	GLU	-1	-0.900	-0.957	2.337	-6.748	-3.765	1.635	-1.677	-2.941	-0.023
189	A	1139	TYR	0	-0.090	-0.084	4.110	-0.224	-0.067	0.000	-0.014	-0.143	0.000
190	A	1140	VAL	0	-0.018	0.003	4.757	-0.354	-0.224	-0.001	-0.007	-0.122	0.000
191	A	1141	ILE	0	0.012	0.009	7.098	0.349	0.349	0.000	0.000	0.000	0.000
192	A	1142	TYR	0	0.001	-0.030	9.676	-0.472	-0.472	0.000	0.000	0.000	0.000
193	A	1143	ARG	1	0.969	0.988	11.644	0.957	0.957	0.000	0.000	0.000	0.000
194	A	1144	GLY	0	0.061	0.036	10.700	0.026	0.026	0.000	0.000	0.000	0.000
195	A	1145	GLU	-1	-0.930	-0.986	11.692	-1.053	-1.053	0.000	0.000	0.000	0.000
196	A	1146	GLN	0	-0.050	-0.034	13.522	0.168	0.168	0.000	0.000	0.000	0.000
197	A	1147	ALA	0	0.017	0.011	10.548	0.205	0.205	0.000	0.000	0.000	0.000
198	A	1148	TYR	0	-0.037	-0.043	12.630	-0.303	-0.303	0.000	0.000	0.000	0.000
199	A	1149	PRO	0	-0.022	-0.015	10.497	0.288	0.288	0.000	0.000	0.000	0.000
200	A	1150	GLU	-1	-0.804	-0.888	11.941	0.367	0.367	0.000	0.000	0.000	0.000
201	A	1151	TYR	0	-0.034	-0.057	12.637	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	1152	LEU	0	-0.032	-0.016	11.621	0.257	0.257	0.000	0.000	0.000	0.000
203	A	1153	ILE	0	0.027	0.012	10.652	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	1154	THR	0	-0.020	-0.015	12.073	0.136	0.136	0.000	0.000	0.000	0.000
205	A	1155	TYR	0	-0.011	-0.030	9.213	0.125	0.125	0.000	0.000	0.000	0.000
206	A	1156	GLN	0	0.027	0.019	14.816	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	1157	ILE	0	-0.016	0.005	12.896	0.069	0.069	0.000	0.000	0.000	0.000
208	A	1158	MET	0	0.003	-0.004	15.623	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	1159	ARG	1	0.928	0.956	18.590	-0.564	-0.564	0.000	0.000	0.000	0.000
210	A	1160	PRO	0	-0.058	-0.027	19.176	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	1161	GLU	-2	-1.791	-1.869	21.744	1.064	1.064	0.000	0.000	0.000	0.000

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