FMO DATABASE

FMODB ID: VQL11

Calculation Name: 4IGI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IGI

Chain ID: A

ChEMBL ID:

UniProt ID: E9PWQ3

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2193441.241921
FMO2-HF: Nuclear repulsion	2120090.889274
FMO2-HF: Total energy	-73350.352647
FMO2-MP2: Total energy	-73568.889729

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:1024:GLU)

Summations of interaction energy for fragment #1(A:1024:GLU)

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.
33.03	47.456	8.598	-9.663	-13.358	0.02

Interaction energy analysis for fragmet #1(A:1024:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.972

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	1026	ASP	-1	-0.717	-0.820	3.804	38.077	39.933	-0.027	-0.809	-1.020	0.004
4	A	1027	VAL	0	-0.006	-0.003	6.619	-1.564	-1.564	0.000	0.000	0.000	0.000
5	A	1028	VAL	0	0.003	-0.002	9.512	-0.674	-0.674	0.000	0.000	0.000	0.000
6	A	1029	PHE	0	0.017	0.009	13.019	-0.545	-0.545	0.000	0.000	0.000	0.000
7	A	1030	LEU	0	-0.013	-0.008	16.122	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	1031	ILE	0	-0.012	-0.018	19.314	-0.308	-0.308	0.000	0.000	0.000	0.000
9	A	1032	ASH	0	-0.039	-0.064	22.179	-0.266	-0.266	0.000	0.000	0.000	0.000
10	A	1033	GLY	0	0.033	-0.002	25.892	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	1034	SER	0	0.026	0.000	27.753	-0.356	-0.356	0.000	0.000	0.000	0.000
12	A	1035	GLU	-1	-0.786	-0.892	31.155	8.584	8.584	0.000	0.000	0.000	0.000
13	A	1036	GLY	0	-0.020	0.006	33.486	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	1037	VAL	0	0.009	0.009	27.290	0.000	0.000	0.000	0.000	0.000	0.000
15	A	1038	ARG	1	0.829	0.888	30.566	-8.593	-8.593	0.000	0.000	0.000	0.000
16	A	1039	SER	0	-0.048	-0.034	32.269	0.120	0.120	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.048	0.029	30.302	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	1041	PHE	0	0.018	0.011	24.899	0.313	0.313	0.000	0.000	0.000	0.000
19	A	1042	PRO	0	-0.013	-0.018	26.490	0.393	0.393	0.000	0.000	0.000	0.000
20	A	1043	LEU	0	0.020	0.006	26.410	0.242	0.242	0.000	0.000	0.000	0.000
21	A	1044	LEU	0	0.022	0.019	22.707	0.343	0.343	0.000	0.000	0.000	0.000
22	A	1045	LYS	1	0.818	0.905	22.172	-10.460	-10.460	0.000	0.000	0.000	0.000
23	A	1046	ASP	-1	-0.889	-0.912	21.482	11.992	11.992	0.000	0.000	0.000	0.000
24	A	1047	PHE	0	0.041	0.013	18.947	0.458	0.458	0.000	0.000	0.000	0.000
25	A	1048	VAL	0	0.008	0.000	16.542	0.559	0.559	0.000	0.000	0.000	0.000
26	A	1049	GLN	0	-0.022	-0.021	16.596	0.750	0.750	0.000	0.000	0.000	0.000
27	A	1050	ARG	1	0.874	0.932	17.129	-11.321	-11.321	0.000	0.000	0.000	0.000
28	A	1051	VAL	0	0.002	0.010	13.242	0.468	0.468	0.000	0.000	0.000	0.000
29	A	1052	VAL	0	-0.025	-0.028	12.337	1.111	1.111	0.000	0.000	0.000	0.000
30	A	1053	GLU	-1	-0.934	-0.976	12.544	15.078	15.078	0.000	0.000	0.000	0.000
31	A	1054	SER	0	-0.058	-0.011	13.509	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	1055	LEU	0	-0.091	-0.034	8.363	1.486	1.486	0.000	0.000	0.000	0.000
33	A	1056	ASP	-1	-0.844	-0.927	6.650	28.346	28.346	0.000	0.000	0.000	0.000
34	A	1057	VAL	0	-0.015	-0.013	6.394	3.259	3.259	0.000	0.000	0.000	0.000
35	A	1058	GLY	0	0.000	-0.028	6.945	-2.085	-2.085	0.000	0.000	0.000	0.000
36	A	1059	PRO	0	-0.042	-0.006	6.106	3.217	3.217	0.000	0.000	0.000	0.000
37	A	1060	ASP	-1	-0.859	-0.923	3.986	45.362	45.698	0.000	-0.055	-0.280	0.000
38	A	1061	ARG	1	0.837	0.946	2.607	-26.157	-24.258	1.201	-1.120	-1.980	-0.013
39	A	1062	VAL	0	-0.004	0.015	2.351	3.071	3.977	3.216	-2.200	-1.921	-0.022
40	A	1063	ARG	1	0.820	0.909	4.526	-42.406	-42.245	-0.001	-0.012	-0.148	0.000
41	A	1064	VAL	0	0.034	0.007	7.148	-0.444	-0.444	0.000	0.000	0.000	0.000
42	A	1065	ALA	0	-0.032	-0.012	10.393	-0.573	-0.573	0.000	0.000	0.000	0.000
43	A	1066	LEU	0	-0.006	-0.002	13.520	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	0.013	0.009	16.922	-0.400	-0.400	0.000	0.000	0.000	0.000
45	A	1068	GLN	0	-0.022	-0.022	19.950	-0.394	-0.394	0.000	0.000	0.000	0.000
46	A	1069	TYR	0	-0.028	-0.040	23.365	0.140	0.140	0.000	0.000	0.000	0.000
47	A	1070	SER	0	-0.039	-0.015	25.867	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	1071	ASP	-1	-0.826	-0.908	29.437	9.176	9.176	0.000	0.000	0.000	0.000
49	A	1072	ARG	1	0.901	0.955	29.101	-9.528	-9.528	0.000	0.000	0.000	0.000
50	A	1073	THR	0	0.031	0.006	23.544	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	1074	ARG	1	0.856	0.926	24.290	-11.377	-11.377	0.000	0.000	0.000	0.000
52	A	1075	PRO	0	-0.006	-0.005	19.441	0.201	0.201	0.000	0.000	0.000	0.000
53	A	1076	GLU	-1	-0.840	-0.904	19.902	11.676	11.676	0.000	0.000	0.000	0.000
54	A	1077	PHE	0	-0.050	-0.032	13.996	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	1078	TYR	0	0.036	0.008	14.652	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	1079	LEU	0	0.028	0.028	8.547	0.170	0.170	0.000	0.000	0.000	0.000
57	A	1080	ASN	0	-0.004	-0.003	10.331	1.032	1.032	0.000	0.000	0.000	0.000
58	A	1081	SER	0	-0.064	-0.015	12.270	-1.045	-1.045	0.000	0.000	0.000	0.000
59	A	1082	HIS	0	0.015	0.008	13.257	-0.959	-0.959	0.000	0.000	0.000	0.000
60	A	1083	MET	0	0.004	0.004	11.183	1.352	1.352	0.000	0.000	0.000	0.000
61	A	1084	ASP	-1	-0.819	-0.930	11.514	18.429	18.429	0.000	0.000	0.000	0.000
62	A	1085	GLN	0	0.068	0.025	12.354	-1.264	-1.264	0.000	0.000	0.000	0.000
63	A	1086	GLN	0	0.003	0.008	13.913	-1.362	-1.362	0.000	0.000	0.000	0.000
64	A	1087	GLY	0	0.032	0.018	16.215	-0.820	-0.820	0.000	0.000	0.000	0.000
65	A	1088	VAL	0	0.011	0.002	12.024	-0.661	-0.661	0.000	0.000	0.000	0.000
66	A	1089	ILE	0	0.037	0.024	15.478	-0.832	-0.832	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.057	-0.043	18.005	-1.044	-1.044	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	-0.055	-0.028	18.196	-0.717	-0.717	0.000	0.000	0.000	0.000
69	A	1092	ILE	0	0.029	0.025	16.109	-0.548	-0.548	0.000	0.000	0.000	0.000
70	A	1093	ARG	1	0.923	0.956	20.317	-12.928	-12.928	0.000	0.000	0.000	0.000
71	A	1094	ARG	1	0.917	0.963	21.637	-13.163	-13.163	0.000	0.000	0.000	0.000
72	A	1095	LEU	0	-0.013	0.025	20.749	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	1096	THR	0	0.003	-0.003	24.958	-0.382	-0.382	0.000	0.000	0.000	0.000
74	A	1097	LEU	0	-0.025	0.002	27.482	0.222	0.222	0.000	0.000	0.000	0.000
75	A	1098	LEU	0	-0.066	-0.015	26.836	-0.230	-0.230	0.000	0.000	0.000	0.000
76	A	1099	GLY	0	0.003	0.007	29.194	-0.307	-0.307	0.000	0.000	0.000	0.000
77	A	1100	GLY	0	-0.040	-0.028	31.615	0.224	0.224	0.000	0.000	0.000	0.000
78	A	1101	PRO	0	-0.018	0.001	33.925	0.013	0.013	0.000	0.000	0.000	0.000
79	A	1102	THR	0	0.040	0.003	32.876	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	1103	PRO	0	-0.017	0.013	28.664	0.141	0.141	0.000	0.000	0.000	0.000
81	A	1104	ASN	0	0.006	0.011	29.582	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	1105	THR	0	0.052	0.015	24.492	0.438	0.438	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.030	0.007	24.766	0.558	0.558	0.000	0.000	0.000	0.000
84	A	1107	ALA	0	-0.001	-0.009	24.986	0.449	0.449	0.000	0.000	0.000	0.000
85	A	1108	ALA	0	-0.014	-0.005	23.283	0.417	0.417	0.000	0.000	0.000	0.000
86	A	1109	LEU	0	-0.003	-0.005	20.264	0.727	0.727	0.000	0.000	0.000	0.000
87	A	1110	GLU	-1	-0.879	-0.951	20.037	12.694	12.694	0.000	0.000	0.000	0.000
88	A	1111	PHE	0	-0.038	-0.011	20.604	0.486	0.486	0.000	0.000	0.000	0.000
89	A	1112	VAL	0	0.043	0.001	15.884	0.549	0.549	0.000	0.000	0.000	0.000
90	A	1113	LEU	0	-0.006	-0.001	15.874	0.875	0.875	0.000	0.000	0.000	0.000
91	A	1114	ARG	1	0.918	0.953	16.806	-13.080	-13.080	0.000	0.000	0.000	0.000
92	A	1115	ASN	0	-0.042	-0.025	18.596	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	1116	ILE	0	-0.048	-0.014	13.948	0.135	0.135	0.000	0.000	0.000	0.000
94	A	1117	LEU	0	-0.017	0.008	11.354	1.219	1.219	0.000	0.000	0.000	0.000
95	A	1118	THR	0	0.031	0.021	13.046	0.281	0.281	0.000	0.000	0.000	0.000
96	A	1119	SER	0	0.042	0.012	11.623	0.621	0.621	0.000	0.000	0.000	0.000
97	A	1120	SER	0	-0.074	-0.024	12.709	0.203	0.203	0.000	0.000	0.000	0.000
98	A	1121	THR	0	-0.020	-0.018	14.163	-0.355	-0.355	0.000	0.000	0.000	0.000
99	A	1122	GLY	0	0.024	-0.005	10.756	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	1123	SER	0	-0.034	-0.009	8.352	3.565	3.565	0.000	0.000	0.000	0.000
101	A	1124	ARG	1	0.840	0.883	2.781	-65.467	-61.940	1.160	-1.885	-2.801	0.008
102	A	1125	ILE	0	0.011	0.008	6.706	2.997	2.997	0.000	0.000	0.000	0.000
103	A	1126	ALA	0	-0.051	-0.026	8.964	-0.283	-0.283	0.000	0.000	0.000	0.000
104	A	1127	GLU	-1	-0.949	-0.969	4.568	54.162	54.363	-0.001	-0.002	-0.198	0.000
105	A	1128	GLY	0	-0.010	-0.008	6.238	4.733	4.733	0.000	0.000	0.000	0.000
106	A	1129	VAL	0	-0.051	-0.015	2.565	-1.155	0.505	1.223	-0.862	-2.020	0.004
107	A	1130	PRO	0	-0.002	0.002	3.934	-6.153	-5.854	0.000	-0.058	-0.241	0.000
108	A	1131	GLN	0	0.011	0.000	6.600	-1.448	-1.448	0.000	0.000	0.000	0.000
109	A	1132	LEU	0	-0.002	0.004	8.314	-2.217	-2.217	0.000	0.000	0.000	0.000
110	A	1133	LEU	0	0.005	0.008	10.974	0.009	0.009	0.000	0.000	0.000	0.000
111	A	1134	ILE	0	0.016	0.005	13.258	-0.838	-0.838	0.000	0.000	0.000	0.000
112	A	1135	VAL	0	0.002	0.002	16.344	-0.208	-0.208	0.000	0.000	0.000	0.000
113	A	1136	LEU	0	-0.002	0.005	19.499	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	1137	THR	0	-0.023	-0.050	22.618	-0.236	-0.236	0.000	0.000	0.000	0.000
115	A	1138	ALA	0	0.011	0.000	26.270	0.032	0.032	0.000	0.000	0.000	0.000
116	A	1139	GLU	-1	-0.773	-0.816	29.690	9.339	9.339	0.000	0.000	0.000	0.000
117	A	1140	PRO	0	-0.012	-0.005	30.616	0.282	0.282	0.000	0.000	0.000	0.000
118	A	1141	SER	0	-0.036	-0.021	29.322	0.024	0.024	0.000	0.000	0.000	0.000
119	A	1142	GLY	0	-0.020	-0.007	31.116	-0.289	-0.289	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.829	-0.912	29.552	10.204	10.204	0.000	0.000	0.000	0.000
121	A	1144	ASP	-1	-0.799	-0.905	30.693	10.074	10.074	0.000	0.000	0.000	0.000
122	A	1145	VAL	0	0.061	0.013	26.289	0.311	0.311	0.000	0.000	0.000	0.000
123	A	1146	ARG	1	0.946	0.993	26.483	-9.599	-9.599	0.000	0.000	0.000	0.000
124	A	1147	GLY	0	-0.065	-0.028	26.996	0.335	0.335	0.000	0.000	0.000	0.000
125	A	1148	PRO	0	0.072	0.038	24.365	0.410	0.410	0.000	0.000	0.000	0.000
126	A	1149	SER	0	-0.059	-0.030	22.549	0.621	0.621	0.000	0.000	0.000	0.000
127	A	1150	VAL	0	-0.048	-0.023	21.972	0.538	0.538	0.000	0.000	0.000	0.000
128	A	1151	VAL	0	0.007	0.008	21.449	0.559	0.559	0.000	0.000	0.000	0.000
129	A	1152	LEU	0	-0.011	-0.017	18.021	0.717	0.717	0.000	0.000	0.000	0.000
130	A	1153	LYS	1	0.825	0.934	17.479	-12.302	-12.302	0.000	0.000	0.000	0.000
131	A	1154	GLN	0	-0.073	-0.048	17.856	0.541	0.541	0.000	0.000	0.000	0.000
132	A	1155	GLY	0	-0.018	0.002	17.514	0.281	0.281	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	-0.002	0.006	13.622	0.962	0.962	0.000	0.000	0.000	0.000
134	A	1157	ALA	0	-0.023	-0.007	12.479	1.539	1.539	0.000	0.000	0.000	0.000
135	A	1158	VAL	0	-0.008	-0.012	11.668	-1.002	-1.002	0.000	0.000	0.000	0.000
136	A	1159	PRO	0	-0.040	-0.022	13.972	0.450	0.450	0.000	0.000	0.000	0.000
137	A	1160	ILE	0	0.004	0.006	14.054	-0.302	-0.302	0.000	0.000	0.000	0.000
138	A	1161	GLY	0	0.006	0.008	17.835	0.041	0.041	0.000	0.000	0.000	0.000
139	A	1162	ILE	0	-0.018	-0.018	18.999	-0.311	-0.311	0.000	0.000	0.000	0.000
140	A	1163	GLY	0	0.044	0.005	22.869	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	1164	ILE	0	-0.036	-0.032	25.019	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	1165	GLY	0	0.006	0.004	28.627	-0.133	-0.133	0.000	0.000	0.000	0.000
143	A	1166	ASN	0	-0.050	-0.032	32.423	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	1167	ALA	0	-0.020	0.015	28.682	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	1168	ASP	-1	-0.794	-0.897	30.678	9.126	9.126	0.000	0.000	0.000	0.000
146	A	1169	ILE	0	0.030	-0.002	29.252	0.358	0.358	0.000	0.000	0.000	0.000
147	A	1170	SER	0	-0.001	0.009	28.503	0.440	0.440	0.000	0.000	0.000	0.000
148	A	1171	GLU	-1	-0.858	-0.930	28.230	10.201	10.201	0.000	0.000	0.000	0.000
149	A	1172	MET	0	-0.028	-0.008	24.629	0.642	0.642	0.000	0.000	0.000	0.000
150	A	1173	GLN	0	0.000	0.000	23.769	0.533	0.533	0.000	0.000	0.000	0.000
151	A	1174	THR	0	-0.070	-0.025	24.274	0.300	0.300	0.000	0.000	0.000	0.000
152	A	1175	ILE	0	-0.023	-0.028	20.941	0.416	0.416	0.000	0.000	0.000	0.000
153	A	1176	SER	0	-0.024	-0.012	19.795	0.868	0.868	0.000	0.000	0.000	0.000
154	A	1177	PHE	0	-0.001	-0.003	15.749	-0.388	-0.388	0.000	0.000	0.000	0.000
155	A	1178	ILE	0	0.002	-0.010	18.774	-0.404	-0.404	0.000	0.000	0.000	0.000
156	A	1179	PRO	0	0.022	-0.010	21.183	0.179	0.179	0.000	0.000	0.000	0.000
157	A	1180	ASP	-1	-0.906	-0.950	21.258	12.803	12.803	0.000	0.000	0.000	0.000
158	A	1181	PHE	0	-0.043	-0.030	15.312	0.215	0.215	0.000	0.000	0.000	0.000
159	A	1182	ALA	0	-0.020	0.013	19.983	0.236	0.236	0.000	0.000	0.000	0.000
160	A	1183	VAL	0	-0.010	-0.001	21.494	-0.209	-0.209	0.000	0.000	0.000	0.000
161	A	1184	ALA	0	-0.004	0.002	24.250	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	1185	ILE	0	-0.022	-0.005	25.678	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	1186	PRO	0	0.037	0.018	28.931	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	1187	THR	0	-0.022	-0.049	31.282	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	1188	PHE	0	0.082	0.025	27.342	0.189	0.189	0.000	0.000	0.000	0.000
166	A	1189	ARG	1	0.898	0.962	28.484	-8.106	-8.106	0.000	0.000	0.000	0.000
167	A	1190	GLU	-1	-0.792	-0.876	29.203	9.025	9.025	0.000	0.000	0.000	0.000
168	A	1191	LEU	0	0.034	0.032	22.992	0.248	0.248	0.000	0.000	0.000	0.000
169	A	1192	GLY	0	-0.003	-0.006	23.855	0.428	0.428	0.000	0.000	0.000	0.000
170	A	1193	THR	0	-0.086	-0.065	23.869	0.285	0.285	0.000	0.000	0.000	0.000
171	A	1194	ILE	0	0.029	0.016	21.990	0.068	0.068	0.000	0.000	0.000	0.000
172	A	1195	GLN	0	0.005	0.003	18.895	0.999	0.999	0.000	0.000	0.000	0.000
173	A	1196	GLN	0	0.033	0.021	16.615	0.564	0.564	0.000	0.000	0.000	0.000
174	A	1197	VAL	0	0.057	0.031	17.444	0.626	0.626	0.000	0.000	0.000	0.000
175	A	1198	ILE	0	-0.022	-0.001	15.477	0.692	0.692	0.000	0.000	0.000	0.000
176	A	1199	SER	0	0.017	0.000	13.681	1.411	1.411	0.000	0.000	0.000	0.000
177	A	1200	GLU	-1	-0.903	-0.968	12.685	15.807	15.807	0.000	0.000	0.000	0.000
178	A	1201	ARG	1	0.875	0.933	13.171	-14.692	-14.692	0.000	0.000	0.000	0.000
179	A	1202	VAL	0	0.005	-0.008	8.923	1.346	1.346	0.000	0.000	0.000	0.000
180	A	1203	ILE	0	-0.060	-0.033	8.715	2.695	2.695	0.000	0.000	0.000	0.000
181	A	1204	GLN	0	-0.034	0.009	8.866	1.151	1.151	0.000	0.000	0.000	0.000
182	A	1205	LEU	0	-0.006	0.006	9.626	0.526	0.526	0.000	0.000	0.000	0.000
183	A	1206	ASN	0	-0.010	-0.007	5.531	1.964	1.964	0.000	0.000	0.000	0.000
184	A	1207	ARG	1	0.973	0.971	2.211	-87.489	-83.908	1.827	-2.660	-2.749	0.039
185	A	1208	GLU	-1	-0.913	-0.951	7.343	31.047	31.047	0.000	0.000	0.000	0.000
186	A	1209	GLU	-1	-0.859	-0.927	9.767	16.478	16.478	0.000	0.000	0.000	0.000
187	A	1210	LEU	0	-0.023	-0.030	8.723	-1.645	-1.645	0.000	0.000	0.000	0.000
188	A	1211	SER	0	-0.041	-0.005	11.586	-1.467	-1.467	0.000	0.000	0.000	0.000
189	A	1212	SER	0	-0.066	-0.034	13.541	-1.642	-1.642	0.000	0.000	0.000	0.000
190	A	1213	LEU	0	-0.067	-0.004	14.574	-1.307	-1.307	0.000	0.000	0.000	0.000
191	A	1214	LYS	1	0.899	0.939	16.532	-16.023	-16.023	0.000	0.000	0.000	0.000
192	A	1215	PRO	0	0.015	0.030	17.674	-0.360	-0.360	0.000	0.000	0.000	0.000
193	A	1216	ILE	0	-0.003	-0.002	19.909	-0.554	-0.554	0.000	0.000	0.000	0.000
194	A	1217	LEU	0	-0.004	-0.006	21.862	0.065	0.065	0.000	0.000	0.000	0.000
195	A	1218	THR	0	-0.001	-0.022	25.574	-0.315	-0.315	0.000	0.000	0.000	0.000
196	A	1219	PRO	0	-0.031	-0.003	28.193	-0.194	-0.194	0.000	0.000	0.000	0.000
197	A	1220	SER	0	0.032	0.031	30.213	-0.377	-0.377	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1024:GLU)