FMO DATABASE

FMODB ID: KRJ63

Calculation Name: 6A84-A-Docking63-cpd15b

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	-2637980.865834
FMO2-HF: Nuclear repulsion	2551771.867166
FMO2-HF: Total energy	-86208.998668
FMO2-MP2: Total energy	-86457.092235

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.
-120.248	-74.510	62.810	-30.825	-77.721	0.030

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.
-120.248	-74.51	62.81	-30.825	-77.721	-0.03

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 : -0.027 / 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	20.518	0.266	0.266	0.000	0.000	0.000	0.000
2	A	953	THR	0	0.068	0.010	16.613	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	954	ILE	0	0.008	0.026	19.721	0.002	0.002	0.000	0.000	0.000	0.000
4	A	955	LEU	0	-0.005	-0.001	16.476	0.003	0.003	0.000	0.000	0.000	0.000
5	A	956	ILE	0	-0.006	-0.001	20.439	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	957	ASP	-1	-0.851	-0.934	20.960	0.343	0.343	0.000	0.000	0.000	0.000
7	A	958	LEU	0	-0.023	-0.004	19.032	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	959	SER	0	0.019	0.012	22.502	0.023	0.023	0.000	0.000	0.000	0.000
9	A	960	PRO	0	0.064	0.017	23.336	0.017	0.017	0.000	0.000	0.000	0.000
10	A	961	ASP	-1	-0.905	-0.946	24.358	0.308	0.308	0.000	0.000	0.000	0.000
11	A	962	ASP	-1	-0.931	-0.959	24.197	0.315	0.315	0.000	0.000	0.000	0.000
12	A	963	LYS	1	0.972	0.966	24.171	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	964	GLU	-1	-0.775	-0.832	20.006	0.450	0.450	0.000	0.000	0.000	0.000
14	A	965	PHE	0	-0.008	0.001	19.699	0.091	0.091	0.000	0.000	0.000	0.000
15	A	966	GLN	0	0.000	-0.013	19.203	0.089	0.089	0.000	0.000	0.000	0.000
16	A	967	SER	0	-0.008	0.007	18.716	0.027	0.027	0.000	0.000	0.000	0.000
17	A	968	VAL	0	-0.014	-0.003	14.011	0.094	0.094	0.000	0.000	0.000	0.000
18	A	969	GLU	-1	-0.894	-0.948	14.989	0.965	0.965	0.000	0.000	0.000	0.000
19	A	970	GLU	-1	-0.881	-0.957	16.103	0.847	0.847	0.000	0.000	0.000	0.000
20	A	971	GLU	-1	-0.933	-0.947	12.650	1.049	1.049	0.000	0.000	0.000	0.000
21	A	972	MET	0	-0.093	-0.035	10.318	0.445	0.445	0.000	0.000	0.000	0.000
22	A	973	GLN	0	-0.011	-0.030	12.379	0.219	0.219	0.000	0.000	0.000	0.000
23	A	974	SER	0	-0.002	0.015	14.916	0.012	0.012	0.000	0.000	0.000	0.000
24	A	975	THR	0	-0.025	0.002	10.215	0.131	0.131	0.000	0.000	0.000	0.000
25	A	976	VAL	0	-0.031	-0.011	10.002	0.365	0.365	0.000	0.000	0.000	0.000
26	A	977	ARG	1	0.841	0.932	6.462	-0.833	-0.833	0.000	0.000	0.000	0.000
27	A	978	GLU	-1	-0.858	-0.916	11.655	0.566	0.566	0.000	0.000	0.000	0.000
28	A	979	HIS	0	-0.051	-0.060	6.596	-0.324	-0.324	0.000	0.000	0.000	0.000
29	A	980	ARG	1	0.908	0.916	9.182	0.117	0.117	0.000	0.000	0.000	0.000
30	A	981	ASP	-1	-0.842	-0.913	10.202	0.484	0.484	0.000	0.000	0.000	0.000
31	A	982	GLY	0	0.020	0.010	12.490	0.009	0.009	0.000	0.000	0.000	0.000
32	A	983	GLY	0	0.026	0.015	12.690	0.014	0.014	0.000	0.000	0.000	0.000
33	A	984	HIS	0	-0.062	-0.014	12.493	0.040	0.040	0.000	0.000	0.000	0.000
34	A	985	ALA	0	-0.031	-0.026	8.619	0.017	0.017	0.000	0.000	0.000	0.000
35	A	986	GLY	0	0.030	-0.007	9.584	0.040	0.040	0.000	0.000	0.000	0.000
36	A	987	GLY	0	0.026	0.015	10.386	0.098	0.098	0.000	0.000	0.000	0.000
37	A	988	ILE	0	-0.002	0.005	13.385	0.072	0.072	0.000	0.000	0.000	0.000
38	A	989	PHE	0	-0.031	-0.016	10.138	0.028	0.028	0.000	0.000	0.000	0.000
39	A	990	ASN	0	0.064	0.034	14.959	0.049	0.049	0.000	0.000	0.000	0.000
40	A	991	ARG	1	0.913	0.956	15.780	-0.521	-0.521	0.000	0.000	0.000	0.000
41	A	992	TYR	0	-0.063	-0.067	9.852	0.088	0.088	0.000	0.000	0.000	0.000
42	A	993	ASN	0	0.016	0.013	16.242	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	994	ILE	0	0.012	0.001	14.710	0.080	0.080	0.000	0.000	0.000	0.000
44	A	995	LEU	0	-0.048	-0.017	17.248	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	996	LYS	1	0.928	0.957	17.515	-0.426	-0.426	0.000	0.000	0.000	0.000
46	A	997	ILE	0	0.028	0.036	15.623	0.125	0.125	0.000	0.000	0.000	0.000
47	A	998	GLN	0	-0.046	-0.023	16.268	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	999	LYS	1	0.907	0.949	16.273	-0.271	-0.271	0.000	0.000	0.000	0.000
49	A	1000	VAL	0	0.011	0.007	14.189	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	1001	CYS	0	-0.020	0.019	17.442	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	1002	ASN	0	0.017	-0.034	18.407	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	1003	LYS	1	0.938	0.948	20.376	0.136	0.136	0.000	0.000	0.000	0.000
53	A	1004	LYS	1	0.970	0.990	19.704	0.464	0.464	0.000	0.000	0.000	0.000
54	A	1005	LEU	0	-0.036	-0.022	15.146	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	1006	TRP	0	0.065	0.038	17.544	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	1007	GLU	-1	-0.843	-0.905	19.952	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	1008	ARG	1	0.940	0.971	15.579	0.834	0.834	0.000	0.000	0.000	0.000
58	A	1009	TYR	0	-0.041	-0.019	14.992	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	1010	THR	0	-0.070	-0.042	18.323	0.018	0.018	0.000	0.000	0.000	0.000
60	A	1011	HIS	0	-0.008	0.007	21.698	0.042	0.042	0.000	0.000	0.000	0.000
61	A	1012	ARG	1	0.890	0.947	17.466	0.607	0.607	0.000	0.000	0.000	0.000
62	A	1013	ARG	1	0.885	0.939	18.934	0.048	0.048	0.000	0.000	0.000	0.000
63	A	1014	LYS	1	0.882	0.933	20.405	0.221	0.221	0.000	0.000	0.000	0.000
64	A	1015	GLU	-1	-0.840	-0.917	22.564	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	1016	VAL	0	-0.007	0.001	17.726	0.010	0.010	0.000	0.000	0.000	0.000
66	A	1017	SER	0	-0.029	-0.028	20.995	0.027	0.027	0.000	0.000	0.000	0.000
67	A	1018	GLU	-1	-0.890	-0.938	22.791	-0.192	-0.192	0.000	0.000	0.000	0.000
68	A	1019	GLU	-1	-0.896	-0.905	22.392	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	1020	ASN	0	-0.087	-0.058	19.747	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	1021	HIS	1	0.872	0.933	22.453	0.174	0.174	0.000	0.000	0.000	0.000
71	A	1022	ASN	0	0.008	0.010	25.686	0.012	0.012	0.000	0.000	0.000	0.000
72	A	1023	HIS	0	0.060	0.039	19.134	0.023	0.023	0.000	0.000	0.000	0.000
73	A	1024	ALA	0	0.052	0.023	18.931	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	1025	ASN	0	-0.060	-0.023	15.306	0.046	0.046	0.000	0.000	0.000	0.000
75	A	1026	GLU	-1	-0.725	-0.844	15.066	0.098	0.098	0.000	0.000	0.000	0.000
76	A	1027	ARG	1	0.868	0.937	11.171	-0.197	-0.197	0.000	0.000	0.000	0.000
77	A	1028	MET	0	0.018	0.025	11.653	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	1029	LEU	0	-0.004	0.001	6.265	0.013	0.013	0.000	0.000	0.000	0.000
79	A	1030	PHE	0	0.026	0.018	5.217	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	1031	HIS	0	-0.026	-0.027	2.606	-6.972	-2.849	2.000	-1.965	-4.158	0.004
81	A	1032	GLY	0	0.040	0.015	1.828	-11.888	-15.641	10.896	-3.739	-3.403	0.042
82	A	1033	SER	0	0.002	-0.007	1.946	-24.452	-21.339	7.856	-4.799	-6.170	-0.060
83	A	1034	PRO	0	0.046	0.033	2.313	0.217	1.663	2.462	-0.756	-3.152	0.003
84	A	1035	PHE	0	-0.019	-0.016	2.811	-3.658	-0.034	2.549	-1.401	-4.772	0.012
85	A	1036	VAL	0	0.068	0.043	6.183	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	1037	ASN	0	0.047	0.013	8.001	0.270	0.270	0.000	0.000	0.000	0.000
87	A	1038	ALA	0	-0.013	-0.009	8.916	0.132	0.132	0.000	0.000	0.000	0.000
88	A	1039	ILE	0	0.027	0.025	5.165	0.196	0.196	0.000	0.000	0.000	0.000
89	A	1040	ILE	0	0.043	0.034	9.692	0.222	0.222	0.000	0.000	0.000	0.000
90	A	1041	HIS	0	-0.077	-0.001	12.855	0.197	0.197	0.000	0.000	0.000	0.000
91	A	1042	LYS	1	0.812	0.890	12.786	0.832	0.832	0.000	0.000	0.000	0.000
92	A	1043	GLY	0	0.014	0.019	12.593	0.040	0.040	0.000	0.000	0.000	0.000
93	A	1044	PHE	0	0.009	-0.006	5.814	-0.128	-0.128	0.000	0.000	0.000	0.000
94	A	1045	ASP	-1	-0.871	-0.946	8.103	-2.289	-2.289	0.000	0.000	0.000	0.000
95	A	1046	GLU	-1	-0.869	-0.930	7.196	-3.189	-3.189	0.000	0.000	0.000	0.000
96	A	1047	ARG	1	0.913	0.964	5.723	1.058	1.058	0.000	0.000	0.000	0.000
97	A	1048	HIS	0	-0.031	-0.020	3.415	-1.656	-1.084	0.013	-0.079	-0.506	0.000
98	A	1049	ALA	0	0.003	0.008	2.856	-5.955	-3.636	0.502	-1.164	-1.657	-0.012
99	A	1050	TYR	0	-0.040	-0.015	2.102	-14.956	-7.352	7.067	-4.181	-10.490	-0.018
100	A	1051	ILE	0	0.011	-0.011	3.001	1.875	1.701	0.126	0.965	-0.916	0.000
101	A	1052	GLY	0	0.002	-0.003	5.570	0.347	0.347	0.000	0.000	0.000	0.000
102	A	1053	GLY	0	-0.014	0.006	5.511	0.210	0.210	0.000	0.000	0.000	0.000
103	A	1054	MET	0	-0.005	-0.021	5.754	0.255	0.255	0.000	0.000	0.000	0.000
104	A	1055	PHE	0	0.008	0.012	5.357	0.291	0.291	0.000	0.000	0.000	0.000
105	A	1056	GLY	0	0.034	0.042	8.646	0.070	0.070	0.000	0.000	0.000	0.000
106	A	1057	ALA	0	0.013	0.007	7.092	-0.269	-0.269	0.000	0.000	0.000	0.000
107	A	1058	GLY	0	0.073	0.030	6.687	0.331	0.331	0.000	0.000	0.000	0.000
108	A	1059	ILE	0	-0.002	-0.004	4.898	-1.626	-1.626	0.000	0.000	0.000	0.000
109	A	1060	TYR	0	-0.016	-0.007	2.247	-2.284	0.461	5.330	-1.963	-6.112	0.004
110	A	1061	PHE	0	0.006	0.000	3.135	-0.581	1.568	0.167	-0.648	-1.668	-0.003
111	A	1062	ALA	0	0.008	-0.003	2.218	-4.933	-3.544	2.648	-1.134	-2.902	-0.009
112	A	1063	GLU	-1	-0.747	-0.852	3.734	1.205	1.285	0.018	-0.004	-0.093	0.000
113	A	1064	ASN	0	0.015	0.006	5.851	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	1065	SER	0	0.103	0.060	5.459	1.381	1.381	0.000	0.000	0.000	0.000
115	A	1066	SER	0	0.049	0.032	6.448	1.122	1.122	0.000	0.000	0.000	0.000
116	A	1067	LYS	1	0.802	0.892	2.342	-1.749	-0.644	2.056	-0.520	-2.641	0.002
117	A	1068	SER	0	0.036	0.005	1.975	-14.029	-12.097	6.397	-3.601	-4.728	0.032
118	A	1069	ASN	0	0.010	0.030	3.450	-2.956	-3.351	0.018	0.811	-0.434	0.002
119	A	1070	GLN	0	0.017	0.019	5.019	-1.482	-1.482	0.000	0.000	0.000	0.000
120	A	1071	TYR	0	-0.005	-0.009	2.175	-13.399	-3.839	8.569	-3.380	-14.749	-0.015
121	A	1072	VAL	0	-0.015	0.002	3.769	-3.597	-2.598	0.008	-0.300	-0.708	-0.002
122	A	1073	TYR	0	-0.003	-0.007	5.986	-0.370	-0.370	0.000	0.000	0.000	0.000
123	A	1074	GLY	0	0.005	0.004	2.728	-0.144	0.525	0.272	-0.276	-0.665	0.000
124	A	1075	ILE	0	-0.012	-0.006	2.443	-4.365	-1.344	2.241	-0.951	-4.311	0.011
125	A	1076	GLY	0	0.007	0.014	4.198	-0.033	0.218	0.003	-0.050	-0.204	0.000
126	A	1077	GLY	0	0.065	0.036	6.350	0.201	0.201	0.000	0.000	0.000	0.000
127	A	1078	GLY	0	-0.034	-0.012	6.323	0.057	0.057	0.000	0.000	0.000	0.000
128	A	1079	THR	0	-0.023	-0.025	6.979	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	1080	GLY	0	0.034	0.017	9.180	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	1081	CYS	0	-0.098	-0.003	9.978	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	1082	PRO	0	0.018	-0.008	10.471	0.006	0.006	0.000	0.000	0.000	0.000
132	A	1083	VAL	0	-0.010	-0.006	12.554	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	1084	HIS	0	0.025	-0.027	15.860	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	1085	LYS	1	0.895	0.961	12.127	-0.568	-0.568	0.000	0.000	0.000	0.000
135	A	1086	ASP	-1	-0.768	-0.891	14.364	0.496	0.496	0.000	0.000	0.000	0.000
136	A	1087	ARG	1	0.858	0.926	10.638	-0.513	-0.513	0.000	0.000	0.000	0.000
137	A	1088	SER	0	-0.004	-0.003	13.116	0.118	0.118	0.000	0.000	0.000	0.000
138	A	1089	CYS	0	-0.083	0.035	15.403	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	1090	TYR	0	0.010	-0.022	16.784	0.028	0.028	0.000	0.000	0.000	0.000
140	A	1091	ILE	0	0.002	-0.012	19.194	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	1092	CYS	0	-0.033	-0.033	15.523	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	1093	HIS	0	0.042	0.027	16.417	0.091	0.091	0.000	0.000	0.000	0.000
143	A	1094	ARG	1	0.795	0.905	10.916	-1.190	-1.190	0.000	0.000	0.000	0.000
144	A	1095	GLN	0	-0.012	-0.026	10.616	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	1096	LEU	0	-0.031	0.002	5.142	0.161	0.259	-0.001	-0.002	-0.096	0.000
146	A	1097	LEU	0	-0.029	-0.016	6.607	-1.093	-1.093	0.000	0.000	0.000	0.000
147	A	1098	PHE	0	0.043	0.026	7.158	1.460	1.460	0.000	0.000	0.000	0.000
148	A	1099	CYS	0	-0.069	-0.038	7.738	-0.845	-0.845	0.000	0.000	0.000	0.000
149	A	1100	ARG	1	0.824	0.895	10.356	-0.220	-0.220	0.000	0.000	0.000	0.000
150	A	1101	VAL	0	-0.011	-0.004	8.483	-0.229	-0.229	0.000	0.000	0.000	0.000
151	A	1102	THR	0	-0.006	-0.012	11.935	0.044	0.044	0.000	0.000	0.000	0.000
152	A	1103	LEU	0	-0.007	0.000	9.703	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	1104	GLY	0	0.052	0.044	13.513	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	1105	LYS	1	0.908	0.972	16.598	0.340	0.340	0.000	0.000	0.000	0.000
155	A	1106	SER	0	-0.006	0.007	12.048	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	1107	PHE	0	-0.023	-0.011	13.907	0.061	0.061	0.000	0.000	0.000	0.000
157	A	1108	LEU	0	-0.017	-0.002	12.875	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	1109	GLN	0	0.016	0.010	11.027	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	1110	PHE	0	0.006	-0.001	11.324	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	1111	SER	0	0.018	0.018	8.801	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	1112	ALA	0	0.033	0.027	11.092	0.043	0.043	0.000	0.000	0.000	0.000
162	A	1113	MET	0	-0.023	-0.014	7.117	0.034	0.034	0.000	0.000	0.000	0.000
163	A	1114	NME	0	0.063	0.050	8.464	0.109	0.109	0.000	0.000	0.000	0.000
164	A	1114	ACE	0	0.019	-0.018	9.991	0.101	0.101	0.000	0.000	0.000	0.000
165	A	1115	MET	0	-0.070	-0.030	8.346	-0.840	-0.840	0.000	0.000	0.000	0.000
166	A	1116	ALA	0	-0.027	0.006	10.432	0.357	0.357	0.000	0.000	0.000	0.000
167	A	1117	HIS	0	0.017	-0.002	12.788	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	1118	SER	0	-0.017	-0.005	14.241	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	1119	PRO	0	0.018	0.008	14.054	0.050	0.050	0.000	0.000	0.000	0.000
170	A	1120	PRO	0	0.075	0.024	17.296	0.021	0.021	0.000	0.000	0.000	0.000
171	A	1121	GLY	0	-0.001	0.017	20.901	0.028	0.028	0.000	0.000	0.000	0.000
172	A	1122	HIS	0	-0.091	-0.055	16.218	0.080	0.080	0.000	0.000	0.000	0.000
173	A	1123	HIS	0	0.005	-0.027	15.983	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	1124	SER	0	-0.031	-0.032	10.747	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	1125	VAL	0	0.003	0.011	9.458	0.093	0.093	0.000	0.000	0.000	0.000
176	A	1126	THR	0	-0.012	-0.027	8.771	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1127	GLY	0	0.031	0.012	7.261	0.020	0.020	0.000	0.000	0.000	0.000
178	A	1128	ARG	1	0.983	0.970	7.656	0.099	0.099	0.000	0.000	0.000	0.000
179	A	1129	PRO	0	-0.036	-0.025	7.713	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	1130	SER	0	0.005	-0.001	10.338	0.084	0.084	0.000	0.000	0.000	0.000
181	A	1131	VAL	0	-0.023	0.004	12.983	0.034	0.034	0.000	0.000	0.000	0.000
182	A	1132	ASN	0	-0.015	-0.020	11.339	0.062	0.062	0.000	0.000	0.000	0.000
183	A	1133	GLY	0	0.041	0.020	12.836	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	1134	LEU	0	0.021	0.005	13.650	0.018	0.018	0.000	0.000	0.000	0.000
185	A	1135	ALA	0	-0.115	-0.048	8.415	0.120	0.120	0.000	0.000	0.000	0.000
186	A	1136	LEU	0	0.016	0.015	8.056	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	1137	ALA	0	-0.058	-0.023	6.909	-0.223	-0.223	0.000	0.000	0.000	0.000
188	A	1138	GLU	-1	-0.900	-0.957	2.339	-6.858	-3.881	1.614	-1.667	-2.924	-0.023
189	A	1139	TYR	0	-0.090	-0.084	4.124	-0.197	-0.043	0.000	-0.014	-0.140	0.000
190	A	1140	VAL	0	-0.018	0.003	4.775	-0.359	-0.229	-0.001	-0.007	-0.122	0.000
191	A	1141	ILE	0	0.012	0.009	7.116	0.335	0.335	0.000	0.000	0.000	0.000
192	A	1142	TYR	0	0.001	-0.030	9.660	-0.439	-0.439	0.000	0.000	0.000	0.000
193	A	1143	ARG	1	0.969	0.988	11.625	0.850	0.850	0.000	0.000	0.000	0.000
194	A	1144	GLY	0	0.061	0.036	10.661	0.013	0.013	0.000	0.000	0.000	0.000
195	A	1145	GLU	-1	-0.930	-0.986	11.653	-0.936	-0.936	0.000	0.000	0.000	0.000
196	A	1146	GLN	0	-0.050	-0.034	13.505	0.155	0.155	0.000	0.000	0.000	0.000
197	A	1147	ALA	0	0.017	0.011	10.507	0.187	0.187	0.000	0.000	0.000	0.000
198	A	1148	TYR	0	-0.036	-0.042	12.589	-0.279	-0.279	0.000	0.000	0.000	0.000
199	A	1149	PRO	0	-0.022	-0.015	10.446	0.271	0.271	0.000	0.000	0.000	0.000
200	A	1150	GLU	-1	-0.804	-0.888	11.945	0.310	0.310	0.000	0.000	0.000	0.000
201	A	1151	TYR	0	-0.034	-0.057	12.636	-0.111	-0.111	0.000	0.000	0.000	0.000
202	A	1152	LEU	0	-0.032	-0.016	11.620	0.229	0.229	0.000	0.000	0.000	0.000
203	A	1153	ILE	0	0.027	0.012	10.643	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	1154	THR	0	-0.020	-0.015	12.066	0.072	0.072	0.000	0.000	0.000	0.000
205	A	1155	TYR	0	-0.011	-0.030	9.202	0.132	0.132	0.000	0.000	0.000	0.000
206	A	1156	GLN	0	0.027	0.019	14.807	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	1157	ILE	0	-0.016	0.005	12.878	0.081	0.081	0.000	0.000	0.000	0.000
208	A	1158	MET	0	0.003	-0.004	15.610	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	1159	ARG	1	0.927	0.957	18.572	-0.396	-0.396	0.000	0.000	0.000	0.000
210	A	1160	PRO	0	-0.059	-0.028	19.155	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	1161	GLU	-2	-1.794	-1.873	21.725	0.810	0.810	0.000	0.000	0.000	0.000

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