FMO DATABASE

FMODB ID: 594KZ

Calculation Name: 6A84-A-Docking63-cpd15

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	-2634929.372372
FMO2-HF: Nuclear repulsion	2548819.227213
FMO2-HF: Total energy	-86110.145159
FMO2-MP2: Total energy	-86358.070352

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.
-119.039	-73.355	62.424	-30.653	-77.462	0.025

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.
-119.039	-73.355	62.424	-30.653	-77.462	-0.025

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 : -0.023 / 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	20.539	0.203	0.203	0.000	0.000	0.000	0.000
2	A	953	THR	0	0.068	0.010	16.634	-0.012	-0.012	0.000	0.000	0.000	0.000
3	A	954	ILE	0	0.008	0.026	19.740	-0.010	-0.010	0.000	0.000	0.000	0.000
4	A	955	LEU	0	-0.005	-0.001	16.482	0.018	0.018	0.000	0.000	0.000	0.000
5	A	956	ILE	0	-0.006	-0.001	20.444	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	957	ASP	-1	-0.851	-0.934	20.955	0.434	0.434	0.000	0.000	0.000	0.000
7	A	958	LEU	0	-0.023	-0.004	19.026	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	959	SER	0	0.019	0.012	22.499	0.023	0.023	0.000	0.000	0.000	0.000
9	A	960	PRO	0	0.064	0.017	23.337	0.022	0.022	0.000	0.000	0.000	0.000
10	A	961	ASP	-1	-0.905	-0.946	24.358	0.370	0.370	0.000	0.000	0.000	0.000
11	A	962	ASP	-1	-0.931	-0.959	24.192	0.403	0.403	0.000	0.000	0.000	0.000
12	A	963	LYS	1	0.972	0.966	24.168	-0.328	-0.328	0.000	0.000	0.000	0.000
13	A	964	GLU	-1	-0.775	-0.832	19.999	0.582	0.582	0.000	0.000	0.000	0.000
14	A	965	PHE	0	-0.008	0.001	19.694	0.104	0.104	0.000	0.000	0.000	0.000
15	A	966	GLN	0	0.000	-0.013	19.201	0.100	0.100	0.000	0.000	0.000	0.000
16	A	967	SER	0	-0.009	0.007	18.719	0.030	0.030	0.000	0.000	0.000	0.000
17	A	968	VAL	0	-0.013	-0.002	14.007	0.105	0.105	0.000	0.000	0.000	0.000
18	A	969	GLU	-1	-0.893	-0.948	14.987	1.098	1.098	0.000	0.000	0.000	0.000
19	A	970	GLU	-1	-0.881	-0.957	16.105	0.981	0.981	0.000	0.000	0.000	0.000
20	A	971	GLU	-1	-0.933	-0.947	12.649	1.231	1.231	0.000	0.000	0.000	0.000
21	A	972	MET	0	-0.093	-0.035	10.324	0.474	0.474	0.000	0.000	0.000	0.000
22	A	973	GLN	0	-0.011	-0.030	12.364	0.235	0.235	0.000	0.000	0.000	0.000
23	A	974	SER	0	-0.002	0.015	14.907	0.015	0.015	0.000	0.000	0.000	0.000
24	A	975	THR	0	-0.025	0.002	10.209	0.142	0.142	0.000	0.000	0.000	0.000
25	A	976	VAL	0	-0.031	-0.011	9.993	0.397	0.397	0.000	0.000	0.000	0.000
26	A	977	ARG	1	0.841	0.932	6.473	-1.099	-1.099	0.000	0.000	0.000	0.000
27	A	978	GLU	-1	-0.858	-0.916	11.674	0.688	0.688	0.000	0.000	0.000	0.000
28	A	979	HIS	0	-0.051	-0.059	6.614	-0.297	-0.297	0.000	0.000	0.000	0.000
29	A	980	ARG	1	0.908	0.916	9.180	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	981	ASP	-1	-0.841	-0.913	10.214	0.690	0.690	0.000	0.000	0.000	0.000
31	A	982	GLY	0	0.020	0.010	12.504	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	983	GLY	0	0.026	0.015	12.692	0.000	0.000	0.000	0.000	0.000	0.000
33	A	984	HIS	0	-0.062	-0.015	12.478	0.044	0.044	0.000	0.000	0.000	0.000
34	A	985	ALA	0	-0.031	-0.026	8.630	0.001	0.001	0.000	0.000	0.000	0.000
35	A	986	GLY	0	0.030	-0.007	9.623	0.060	0.060	0.000	0.000	0.000	0.000
36	A	987	GLY	0	0.026	0.014	10.427	0.087	0.087	0.000	0.000	0.000	0.000
37	A	988	ILE	0	-0.002	0.005	13.421	0.089	0.089	0.000	0.000	0.000	0.000
38	A	989	PHE	0	-0.031	-0.016	10.157	0.023	0.023	0.000	0.000	0.000	0.000
39	A	990	ASN	0	0.062	0.033	14.980	0.062	0.062	0.000	0.000	0.000	0.000
40	A	991	ARG	1	0.897	0.946	15.784	-0.598	-0.598	0.000	0.000	0.000	0.000
41	A	992	TYR	0	-0.063	-0.067	9.849	0.096	0.096	0.000	0.000	0.000	0.000
42	A	993	ASN	0	0.017	0.013	16.254	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	994	ILE	0	0.012	0.001	14.714	0.090	0.090	0.000	0.000	0.000	0.000
44	A	995	LEU	0	-0.048	-0.017	17.255	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	996	LYS	1	0.928	0.957	17.519	-0.512	-0.512	0.000	0.000	0.000	0.000
46	A	997	ILE	0	0.028	0.036	15.620	0.146	0.146	0.000	0.000	0.000	0.000
47	A	998	GLN	0	-0.046	-0.023	16.264	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	999	LYS	1	0.907	0.949	16.266	-0.382	-0.382	0.000	0.000	0.000	0.000
49	A	1000	VAL	0	0.011	0.007	14.196	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	1001	CYS	0	-0.020	0.019	17.432	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	1002	ASN	0	0.017	-0.034	18.417	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	1003	LYS	1	0.938	0.948	20.386	0.070	0.070	0.000	0.000	0.000	0.000
53	A	1004	LYS	1	0.970	0.990	19.721	0.390	0.390	0.000	0.000	0.000	0.000
54	A	1005	LEU	0	-0.036	-0.022	15.161	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	1006	TRP	0	0.065	0.038	17.526	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	1007	GLU	-1	-0.843	-0.905	19.963	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	1008	ARG	1	0.940	0.971	15.600	0.677	0.677	0.000	0.000	0.000	0.000
58	A	1009	TYR	0	-0.041	-0.019	14.945	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	1010	THR	0	-0.070	-0.042	18.335	0.014	0.014	0.000	0.000	0.000	0.000
60	A	1011	HIS	0	-0.008	0.007	21.691	0.034	0.034	0.000	0.000	0.000	0.000
61	A	1012	ARG	1	0.890	0.947	17.481	0.429	0.429	0.000	0.000	0.000	0.000
62	A	1013	ARG	1	0.885	0.939	18.888	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	1014	LYS	1	0.883	0.933	20.365	0.128	0.128	0.000	0.000	0.000	0.000
64	A	1015	GLU	-1	-0.840	-0.917	22.549	-0.342	-0.342	0.000	0.000	0.000	0.000
65	A	1016	VAL	0	-0.006	0.001	17.708	0.008	0.008	0.000	0.000	0.000	0.000
66	A	1017	SER	0	-0.029	-0.028	20.978	0.022	0.022	0.000	0.000	0.000	0.000
67	A	1018	GLU	-1	-0.889	-0.938	22.774	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	1019	GLU	-1	-0.896	-0.905	22.372	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	1020	ASN	0	-0.087	-0.058	19.726	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	1021	HIS	1	0.872	0.933	22.431	0.063	0.063	0.000	0.000	0.000	0.000
71	A	1022	ASN	0	0.008	0.010	25.668	0.012	0.012	0.000	0.000	0.000	0.000
72	A	1023	HIS	0	0.059	0.039	19.116	0.021	0.021	0.000	0.000	0.000	0.000
73	A	1024	ALA	0	0.052	0.023	18.916	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	1025	ASN	0	-0.060	-0.023	15.286	0.058	0.058	0.000	0.000	0.000	0.000
75	A	1026	GLU	-1	-0.725	-0.844	15.050	0.295	0.295	0.000	0.000	0.000	0.000
76	A	1027	ARG	1	0.868	0.937	11.132	-0.419	-0.419	0.000	0.000	0.000	0.000
77	A	1028	MET	0	0.018	0.025	11.622	-0.143	-0.143	0.000	0.000	0.000	0.000
78	A	1029	LEU	0	-0.004	0.001	6.232	0.010	0.010	0.000	0.000	0.000	0.000
79	A	1030	PHE	0	0.026	0.018	5.223	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	1031	HIS	0	-0.025	-0.027	2.620	-6.772	-2.617	2.005	-1.978	-4.182	0.004
81	A	1032	GLY	0	0.039	0.014	1.828	-12.068	-15.848	10.886	-3.709	-3.397	0.042
82	A	1033	SER	0	0.003	-0.006	1.953	-23.813	-20.639	7.725	-4.764	-6.136	-0.060
83	A	1034	PRO	0	0.046	0.033	2.328	-0.280	1.310	2.382	-0.783	-3.189	0.004
84	A	1035	PHE	0	-0.020	-0.016	2.834	-3.484	-0.306	2.368	-1.134	-4.413	0.011
85	A	1036	VAL	0	0.069	0.044	6.189	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	1037	ASN	0	0.046	0.012	8.010	0.234	0.234	0.000	0.000	0.000	0.000
87	A	1038	ALA	0	-0.014	-0.010	8.933	0.096	0.096	0.000	0.000	0.000	0.000
88	A	1039	ILE	0	0.027	0.025	5.189	0.165	0.165	0.000	0.000	0.000	0.000
89	A	1040	ILE	0	0.043	0.034	9.714	0.189	0.189	0.000	0.000	0.000	0.000
90	A	1041	HIS	0	-0.077	-0.002	12.875	0.150	0.150	0.000	0.000	0.000	0.000
91	A	1042	LYS	1	0.811	0.889	12.796	0.742	0.742	0.000	0.000	0.000	0.000
92	A	1043	GLY	0	0.014	0.019	12.611	0.025	0.025	0.000	0.000	0.000	0.000
93	A	1044	PHE	0	0.009	-0.006	5.825	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	1045	ASP	-1	-0.871	-0.946	8.124	-2.076	-2.076	0.000	0.000	0.000	0.000
95	A	1046	GLU	-1	-0.868	-0.930	7.219	-2.875	-2.875	0.000	0.000	0.000	0.000
96	A	1047	ARG	1	0.913	0.964	5.743	1.393	1.393	0.000	0.000	0.000	0.000
97	A	1048	HIS	0	-0.032	-0.020	3.426	-1.465	-0.904	0.012	-0.077	-0.496	0.000
98	A	1049	ALA	0	0.003	0.008	2.885	-5.449	-3.224	0.459	-1.122	-1.563	-0.011
99	A	1050	TYR	0	-0.039	-0.014	2.100	-14.164	-6.520	6.953	-4.133	-10.464	-0.016
100	A	1051	ILE	0	0.011	-0.012	3.010	1.401	1.265	0.121	0.932	-0.918	0.000
101	A	1052	GLY	0	0.002	-0.003	5.563	0.168	0.168	0.000	0.000	0.000	0.000
102	A	1053	GLY	0	-0.013	0.006	5.526	0.170	0.170	0.000	0.000	0.000	0.000
103	A	1054	MET	0	-0.006	-0.021	5.766	0.146	0.146	0.000	0.000	0.000	0.000
104	A	1055	PHE	0	0.008	0.012	5.366	0.222	0.222	0.000	0.000	0.000	0.000
105	A	1056	GLY	0	0.034	0.042	8.645	0.046	0.046	0.000	0.000	0.000	0.000
106	A	1057	ALA	0	0.013	0.007	7.102	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	1058	GLY	0	0.073	0.030	6.700	0.225	0.225	0.000	0.000	0.000	0.000
108	A	1059	ILE	0	-0.001	-0.004	4.912	-1.364	-1.364	0.000	0.000	0.000	0.000
109	A	1060	TYR	0	-0.016	-0.007	2.240	-2.454	0.286	5.394	-1.981	-6.154	0.004
110	A	1061	PHE	0	0.006	0.000	3.089	-0.497	1.698	0.185	-0.669	-1.712	-0.003
111	A	1062	ALA	0	0.008	-0.003	2.207	-5.000	-3.631	2.756	-1.150	-2.975	-0.009
112	A	1063	GLU	-1	-0.748	-0.852	3.721	1.441	1.519	0.019	0.000	-0.098	0.000
113	A	1064	ASN	0	0.015	0.006	5.842	-0.316	-0.316	0.000	0.000	0.000	0.000
114	A	1065	SER	0	0.103	0.060	5.443	1.429	1.429	0.000	0.000	0.000	0.000
115	A	1066	SER	0	0.049	0.032	6.445	1.160	1.160	0.000	0.000	0.000	0.000
116	A	1067	LYS	1	0.802	0.892	2.354	-2.185	-1.076	2.011	-0.513	-2.607	0.002
117	A	1068	SER	0	0.036	0.005	1.974	-14.013	-12.076	6.310	-3.561	-4.685	0.032
118	A	1069	ASN	0	0.010	0.030	3.452	-2.870	-3.220	0.018	0.752	-0.420	0.002
119	A	1070	GLN	0	0.017	0.019	5.018	-1.437	-1.437	0.000	0.000	0.000	0.000
120	A	1071	TYR	0	-0.005	-0.008	2.164	-13.393	-3.799	8.460	-3.388	-14.666	-0.015
121	A	1072	VAL	0	-0.015	0.002	3.756	-3.197	-2.217	0.009	-0.307	-0.681	-0.002
122	A	1073	TYR	0	-0.004	-0.008	5.985	-0.384	-0.384	0.000	0.000	0.000	0.000
123	A	1074	GLY	0	0.005	0.004	2.703	-0.485	0.171	0.308	-0.293	-0.671	0.000
124	A	1075	ILE	0	-0.015	-0.005	2.439	-4.475	-1.347	2.383	-1.021	-4.489	0.013
125	A	1076	GLY	0	0.009	0.014	4.188	-0.463	-0.184	0.003	-0.054	-0.228	0.000
126	A	1077	GLY	0	0.065	0.036	6.341	0.048	0.048	0.000	0.000	0.000	0.000
127	A	1078	GLY	0	-0.035	-0.013	6.293	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	1079	THR	0	-0.024	-0.026	6.947	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	1080	GLY	0	0.035	0.017	9.155	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	1081	CYS	0	-0.098	-0.002	9.962	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	1082	PRO	0	0.017	-0.009	10.466	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	1083	VAL	0	-0.010	-0.006	12.548	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	1084	HIS	0	0.025	-0.027	15.848	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	1085	LYS	1	0.895	0.961	12.115	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	1086	ASP	-1	-0.768	-0.891	14.345	0.517	0.517	0.000	0.000	0.000	0.000
136	A	1087	ARG	1	0.858	0.926	10.605	-0.505	-0.505	0.000	0.000	0.000	0.000
137	A	1088	SER	0	-0.004	-0.003	13.097	0.171	0.171	0.000	0.000	0.000	0.000
138	A	1089	CYS	0	-0.083	0.035	15.388	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	1090	TYR	0	0.010	-0.023	16.774	0.039	0.039	0.000	0.000	0.000	0.000
140	A	1091	ILE	0	0.002	-0.012	19.184	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	1092	CYS	0	-0.033	-0.033	15.518	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	1093	HIS	0	0.042	0.027	16.418	0.112	0.112	0.000	0.000	0.000	0.000
143	A	1094	ARG	1	0.795	0.905	10.929	-1.389	-1.389	0.000	0.000	0.000	0.000
144	A	1095	GLN	0	-0.012	-0.026	10.625	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	1096	LEU	0	-0.031	0.002	5.147	0.252	0.349	-0.001	-0.002	-0.095	0.000
146	A	1097	LEU	0	-0.029	-0.016	6.604	-1.152	-1.152	0.000	0.000	0.000	0.000
147	A	1098	PHE	0	0.043	0.026	7.150	1.504	1.504	0.000	0.000	0.000	0.000
148	A	1099	CYS	0	-0.069	-0.038	7.724	-0.857	-0.857	0.000	0.000	0.000	0.000
149	A	1100	ARG	1	0.824	0.895	10.341	-0.410	-0.410	0.000	0.000	0.000	0.000
150	A	1101	VAL	0	-0.010	-0.004	8.437	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	1102	THR	0	-0.006	-0.012	11.889	0.010	0.010	0.000	0.000	0.000	0.000
152	A	1103	LEU	0	-0.007	0.000	9.685	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	1104	GLY	0	0.052	0.044	13.494	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	1105	LYS	1	0.908	0.972	16.578	0.205	0.205	0.000	0.000	0.000	0.000
155	A	1106	SER	0	-0.006	0.007	12.026	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	1107	PHE	0	-0.023	-0.011	13.885	0.044	0.044	0.000	0.000	0.000	0.000
157	A	1108	LEU	0	-0.017	-0.002	12.852	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	1109	GLN	0	0.016	0.010	11.034	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	1110	PHE	0	0.006	-0.001	11.326	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	1111	SER	0	0.019	0.018	8.803	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	1112	ALA	0	0.033	0.027	11.096	0.045	0.045	0.000	0.000	0.000	0.000
162	A	1113	MET	0	-0.023	-0.014	7.121	0.038	0.038	0.000	0.000	0.000	0.000
163	A	1114	NME	0	0.063	0.050	8.455	0.090	0.090	0.000	0.000	0.000	0.000
164	A	1114	ACE	0	0.018	-0.018	9.989	0.082	0.082	0.000	0.000	0.000	0.000
165	A	1115	MET	0	-0.069	-0.030	8.382	-0.694	-0.694	0.000	0.000	0.000	0.000
166	A	1116	ALA	0	-0.027	0.006	10.465	0.292	0.292	0.000	0.000	0.000	0.000
167	A	1117	HIS	0	0.017	-0.002	12.800	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	1118	SER	0	-0.017	-0.005	14.242	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	1119	PRO	0	0.018	0.008	14.053	0.031	0.031	0.000	0.000	0.000	0.000
170	A	1120	PRO	0	0.075	0.024	17.295	0.022	0.022	0.000	0.000	0.000	0.000
171	A	1121	GLY	0	-0.001	0.017	20.878	0.026	0.026	0.000	0.000	0.000	0.000
172	A	1122	HIS	0	-0.091	-0.055	16.195	0.076	0.076	0.000	0.000	0.000	0.000
173	A	1123	HIS	0	0.005	-0.027	15.963	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	1124	SER	0	-0.031	-0.031	10.726	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	1125	VAL	0	0.003	0.011	9.436	0.058	0.058	0.000	0.000	0.000	0.000
176	A	1126	THR	0	-0.012	-0.027	8.748	0.031	0.031	0.000	0.000	0.000	0.000
177	A	1127	GLY	0	0.031	0.012	7.263	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	1128	ARG	1	0.983	0.970	7.643	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	1129	PRO	0	-0.036	-0.025	7.704	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	1130	SER	0	0.005	-0.001	10.331	0.075	0.075	0.000	0.000	0.000	0.000
181	A	1131	VAL	0	-0.023	0.004	12.977	0.021	0.021	0.000	0.000	0.000	0.000
182	A	1132	ASN	0	-0.015	-0.020	11.325	0.042	0.042	0.000	0.000	0.000	0.000
183	A	1133	GLY	0	0.041	0.020	12.839	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1134	LEU	0	0.021	0.005	13.652	0.019	0.019	0.000	0.000	0.000	0.000
185	A	1135	ALA	0	-0.115	-0.048	8.420	0.132	0.132	0.000	0.000	0.000	0.000
186	A	1136	LEU	0	0.016	0.015	8.048	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	1137	ALA	0	-0.058	-0.023	6.902	-0.209	-0.209	0.000	0.000	0.000	0.000
188	A	1138	GLU	-1	-0.900	-0.957	2.330	-6.419	-3.448	1.659	-1.676	-2.955	-0.023
189	A	1139	TYR	0	-0.090	-0.084	4.104	-0.244	-0.085	0.000	-0.015	-0.145	0.000
190	A	1140	VAL	0	-0.018	0.003	4.755	-0.272	-0.141	-0.001	-0.007	-0.123	0.000
191	A	1141	ILE	0	0.012	0.009	7.097	0.253	0.253	0.000	0.000	0.000	0.000
192	A	1142	TYR	0	0.001	-0.030	9.674	-0.368	-0.368	0.000	0.000	0.000	0.000
193	A	1143	ARG	1	0.969	0.988	11.639	0.638	0.638	0.000	0.000	0.000	0.000
194	A	1144	GLY	0	0.062	0.036	10.673	0.039	0.039	0.000	0.000	0.000	0.000
195	A	1145	GLU	-1	-0.930	-0.986	11.666	-0.710	-0.710	0.000	0.000	0.000	0.000
196	A	1146	GLN	0	-0.051	-0.034	13.519	0.113	0.113	0.000	0.000	0.000	0.000
197	A	1147	ALA	0	0.017	0.011	10.521	0.196	0.196	0.000	0.000	0.000	0.000
198	A	1148	TYR	0	-0.037	-0.043	12.603	-0.294	-0.294	0.000	0.000	0.000	0.000
199	A	1149	PRO	0	-0.022	-0.015	10.456	0.281	0.281	0.000	0.000	0.000	0.000
200	A	1150	GLU	-1	-0.804	-0.888	11.930	0.473	0.473	0.000	0.000	0.000	0.000
201	A	1151	TYR	0	-0.034	-0.057	12.625	-0.137	-0.137	0.000	0.000	0.000	0.000
202	A	1152	LEU	0	-0.032	-0.016	11.618	0.276	0.276	0.000	0.000	0.000	0.000
203	A	1153	ILE	0	0.027	0.012	10.641	-0.160	-0.160	0.000	0.000	0.000	0.000
204	A	1154	THR	0	-0.020	-0.015	12.070	0.095	0.095	0.000	0.000	0.000	0.000
205	A	1155	TYR	0	-0.011	-0.030	9.216	0.134	0.134	0.000	0.000	0.000	0.000
206	A	1156	GLN	0	0.027	0.019	14.819	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	1157	ILE	0	-0.016	0.005	12.901	0.090	0.090	0.000	0.000	0.000	0.000
208	A	1158	MET	0	0.004	-0.003	15.626	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	1159	ARG	1	0.928	0.957	18.592	-0.428	-0.428	0.000	0.000	0.000	0.000
210	A	1160	PRO	0	-0.060	-0.028	19.178	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	1161	GLU	-2	-1.779	-1.864	21.747	0.921	0.921	0.000	0.000	0.000	0.000

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