FMO DATABASE

FMODB ID: G5GK1

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	OptAll
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	-2195252.99264
FMO2-HF: Nuclear repulsion	2121901.804646
FMO2-HF: Total energy	-73351.187995
FMO2-MP2: Total energy	-73569.738157

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.
-27.142	-32.783	50.468	-21.668	-23.16	0.153

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 : -0.833 / q_NPA : -0.888

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	-0.713	-0.827	3.876	45.286	46.952	-0.017	-0.739	-0.910	0.002
4	A	1027	VAL	0	-0.009	-0.002	6.640	-1.913	-1.913	0.000	0.000	0.000	0.000
5	A	1028	VAL	0	-0.007	-0.009	9.969	-0.567	-0.567	0.000	0.000	0.000	0.000
6	A	1029	PHE	0	0.026	0.007	13.330	-0.694	-0.694	0.000	0.000	0.000	0.000
7	A	1030	LEU	0	-0.010	-0.005	16.630	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	1031	ILE	0	-0.025	-0.025	19.738	-0.385	-0.385	0.000	0.000	0.000	0.000
9	A	1032	ASH	0	0.015	-0.023	22.615	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	1033	GLY	0	0.010	-0.010	26.263	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	1034	SER	0	0.008	-0.027	28.408	-0.329	-0.329	0.000	0.000	0.000	0.000
12	A	1035	GLU	-1	-0.815	-0.898	31.841	8.638	8.638	0.000	0.000	0.000	0.000
13	A	1036	GLY	0	-0.023	0.009	34.063	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	1037	VAL	0	0.011	0.005	27.841	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	1038	ARG	1	0.824	0.887	31.207	-8.533	-8.533	0.000	0.000	0.000	0.000
16	A	1039	SER	0	-0.031	-0.018	33.205	0.080	0.080	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.044	0.022	30.837	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	1041	PHE	0	0.006	-0.001	25.741	0.286	0.286	0.000	0.000	0.000	0.000
19	A	1042	PRO	0	-0.014	-0.016	26.984	0.372	0.372	0.000	0.000	0.000	0.000
20	A	1043	LEU	0	0.026	0.009	26.922	0.256	0.256	0.000	0.000	0.000	0.000
21	A	1044	LEU	0	0.007	0.015	23.250	0.324	0.324	0.000	0.000	0.000	0.000
22	A	1045	LYS	1	0.834	0.907	22.693	-10.516	-10.516	0.000	0.000	0.000	0.000
23	A	1046	ASP	-1	-0.858	-0.877	22.052	11.724	11.724	0.000	0.000	0.000	0.000
24	A	1047	PHE	0	0.032	0.008	19.201	0.448	0.448	0.000	0.000	0.000	0.000
25	A	1048	VAL	0	0.016	0.003	17.203	0.524	0.524	0.000	0.000	0.000	0.000
26	A	1049	GLN	0	-0.023	-0.017	17.203	0.582	0.582	0.000	0.000	0.000	0.000
27	A	1050	ARG	1	0.853	0.903	17.536	-10.959	-10.959	0.000	0.000	0.000	0.000
28	A	1051	VAL	0	0.023	0.023	13.919	0.448	0.448	0.000	0.000	0.000	0.000
29	A	1052	VAL	0	-0.034	-0.017	12.747	1.146	1.146	0.000	0.000	0.000	0.000
30	A	1053	GLU	-1	-0.892	-0.955	13.103	14.510	14.510	0.000	0.000	0.000	0.000
31	A	1054	SER	0	-0.076	-0.025	14.216	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	1055	LEU	0	-0.041	-0.017	8.736	1.290	1.290	0.000	0.000	0.000	0.000
33	A	1056	ASP	-1	-0.809	-0.879	7.150	27.828	27.828	0.000	0.000	0.000	0.000
34	A	1057	VAL	0	-0.033	-0.019	7.061	3.018	3.018	0.000	0.000	0.000	0.000
35	A	1058	GLY	0	0.004	-0.006	7.607	-1.910	-1.910	0.000	0.000	0.000	0.000
36	A	1059	PRO	0	-0.024	-0.002	6.455	3.014	3.014	0.000	0.000	0.000	0.000
37	A	1060	ASP	-1	-0.819	-0.899	4.546	40.272	40.465	-0.001	-0.027	-0.165	0.000
38	A	1061	ARG	1	0.759	0.861	2.658	-23.417	-21.160	0.879	-1.143	-1.994	-0.013
39	A	1062	VAL	0	0.019	0.026	2.434	2.484	3.738	2.353	-1.903	-1.704	-0.021
40	A	1063	ARG	1	0.834	0.921	5.118	-47.588	-47.450	-0.001	-0.004	-0.133	0.000
41	A	1064	VAL	0	0.023	-0.007	7.402	-0.784	-0.784	0.000	0.000	0.000	0.000
42	A	1065	ALA	0	-0.032	-0.011	10.700	-0.643	-0.643	0.000	0.000	0.000	0.000
43	A	1066	LEU	0	-0.019	-0.006	13.920	-0.316	-0.316	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	0.009	0.002	17.358	-0.311	-0.311	0.000	0.000	0.000	0.000
45	A	1068	GLN	0	-0.005	-0.013	20.332	-0.493	-0.493	0.000	0.000	0.000	0.000
46	A	1069	TYR	0	-0.012	-0.029	23.676	0.171	0.171	0.000	0.000	0.000	0.000
47	A	1070	SER	0	-0.016	-0.025	25.967	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	1071	ASP	-1	-0.832	-0.892	29.624	9.365	9.365	0.000	0.000	0.000	0.000
49	A	1072	ARG	1	0.784	0.872	29.340	-9.633	-9.633	0.000	0.000	0.000	0.000
50	A	1073	THR	0	0.010	-0.008	23.851	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1074	ARG	1	0.803	0.855	24.569	-11.593	-11.593	0.000	0.000	0.000	0.000
52	A	1075	PRO	0	0.007	0.003	19.610	0.160	0.160	0.000	0.000	0.000	0.000
53	A	1076	GLU	-1	-0.802	-0.836	20.343	11.721	11.721	0.000	0.000	0.000	0.000
54	A	1077	PHE	0	-0.049	-0.036	14.521	-0.313	-0.313	0.000	0.000	0.000	0.000
55	A	1078	TYR	0	0.040	0.014	15.133	0.025	0.025	0.000	0.000	0.000	0.000
56	A	1079	LEU	0	0.023	0.027	9.014	0.138	0.138	0.000	0.000	0.000	0.000
57	A	1080	ASN	0	0.025	0.001	10.599	1.383	1.383	0.000	0.000	0.000	0.000
58	A	1081	SER	0	-0.066	-0.022	12.547	-1.024	-1.024	0.000	0.000	0.000	0.000
59	A	1082	HIS	0	-0.010	-0.001	13.407	-1.442	-1.442	0.000	0.000	0.000	0.000
60	A	1083	MET	0	-0.003	-0.005	11.553	1.351	1.351	0.000	0.000	0.000	0.000
61	A	1084	ASP	-1	-0.763	-0.892	11.999	17.670	17.670	0.000	0.000	0.000	0.000
62	A	1085	GLN	0	0.038	0.012	13.114	-0.803	-0.803	0.000	0.000	0.000	0.000
63	A	1086	GLN	0	-0.004	-0.008	14.311	-1.227	-1.227	0.000	0.000	0.000	0.000
64	A	1087	GLY	0	-0.002	0.009	16.858	-0.748	-0.748	0.000	0.000	0.000	0.000
65	A	1088	VAL	0	0.021	0.013	12.456	-0.711	-0.711	0.000	0.000	0.000	0.000
66	A	1089	ILE	0	0.022	0.020	15.924	-0.914	-0.914	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.061	-0.052	18.368	-1.067	-1.067	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	-0.072	-0.031	18.662	-0.689	-0.689	0.000	0.000	0.000	0.000
69	A	1092	ILE	0	0.028	0.010	16.348	-0.636	-0.636	0.000	0.000	0.000	0.000
70	A	1093	ARG	1	0.856	0.913	20.709	-13.251	-13.251	0.000	0.000	0.000	0.000
71	A	1094	ARG	1	0.938	0.974	21.877	-13.178	-13.178	0.000	0.000	0.000	0.000
72	A	1095	LEU	0	-0.016	0.027	20.942	-0.366	-0.366	0.000	0.000	0.000	0.000
73	A	1096	THR	0	0.016	-0.001	25.283	-0.392	-0.392	0.000	0.000	0.000	0.000
74	A	1097	LEU	0	-0.038	0.016	28.164	0.206	0.206	0.000	0.000	0.000	0.000
75	A	1098	LEU	0	-0.044	-0.012	27.061	-0.209	-0.209	0.000	0.000	0.000	0.000
76	A	1099	GLY	0	0.055	0.039	29.730	-0.284	-0.284	0.000	0.000	0.000	0.000
77	A	1100	GLY	0	0.019	0.016	32.372	0.232	0.232	0.000	0.000	0.000	0.000
78	A	1101	PRO	0	-0.029	-0.012	34.428	0.014	0.014	0.000	0.000	0.000	0.000
79	A	1102	THR	0	0.010	-0.008	33.400	-0.186	-0.186	0.000	0.000	0.000	0.000
80	A	1103	PRO	0	0.017	0.029	28.608	0.165	0.165	0.000	0.000	0.000	0.000
81	A	1104	ASN	0	-0.002	0.011	29.588	-0.221	-0.221	0.000	0.000	0.000	0.000
82	A	1105	THR	0	0.059	0.011	24.452	0.419	0.419	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.012	-0.002	24.701	0.562	0.562	0.000	0.000	0.000	0.000
84	A	1107	ALA	0	-0.008	-0.019	25.027	0.467	0.467	0.000	0.000	0.000	0.000
85	A	1108	ALA	0	0.000	0.001	23.626	0.415	0.415	0.000	0.000	0.000	0.000
86	A	1109	LEU	0	0.007	0.005	19.966	0.736	0.736	0.000	0.000	0.000	0.000
87	A	1110	GLU	-1	-0.761	-0.875	20.120	13.762	13.762	0.000	0.000	0.000	0.000
88	A	1111	PHE	0	-0.034	-0.010	21.098	0.530	0.530	0.000	0.000	0.000	0.000
89	A	1112	VAL	0	0.048	0.011	16.092	0.563	0.563	0.000	0.000	0.000	0.000
90	A	1113	LEU	0	0.009	0.004	15.795	1.005	1.005	0.000	0.000	0.000	0.000
91	A	1114	ARG	1	0.817	0.883	16.773	-12.846	-12.846	0.000	0.000	0.000	0.000
92	A	1115	ASN	0	-0.070	-0.037	18.688	-0.378	-0.378	0.000	0.000	0.000	0.000
93	A	1116	ILE	0	-0.043	-0.007	14.370	0.174	0.174	0.000	0.000	0.000	0.000
94	A	1117	LEU	0	-0.009	0.011	11.548	1.363	1.363	0.000	0.000	0.000	0.000
95	A	1118	THR	0	0.023	0.012	13.157	0.663	0.663	0.000	0.000	0.000	0.000
96	A	1119	SER	0	0.014	0.003	10.097	-0.172	-0.172	0.000	0.000	0.000	0.000
97	A	1120	SER	0	-0.061	-0.028	11.881	0.599	0.599	0.000	0.000	0.000	0.000
98	A	1121	THR	0	-0.037	-0.030	14.134	-0.646	-0.646	0.000	0.000	0.000	0.000
99	A	1122	GLY	0	0.022	-0.003	10.565	-0.330	-0.330	0.000	0.000	0.000	0.000
100	A	1123	SER	0	-0.040	-0.015	8.583	4.258	4.258	0.000	0.000	0.000	0.000
101	A	1124	ARG	1	0.772	0.841	1.736	-89.696	-94.814	18.869	-6.679	-7.071	0.063
102	A	1125	ILE	0	0.000	0.001	6.464	3.691	3.691	0.000	0.000	0.000	0.000
103	A	1126	ALA	0	-0.030	-0.005	8.904	-1.119	-1.119	0.000	0.000	0.000	0.000
104	A	1127	GLU	-1	-0.883	-0.949	4.368	48.371	48.654	-0.001	-0.022	-0.261	0.000
105	A	1128	GLY	0	0.005	0.000	5.064	7.649	7.723	-0.001	-0.001	-0.072	0.000
106	A	1129	VAL	0	-0.060	-0.017	2.469	-2.388	-0.814	2.735	-1.374	-2.935	0.009
107	A	1130	PRO	0	-0.001	0.000	3.936	-6.201	-5.910	0.001	-0.061	-0.231	0.000
108	A	1131	GLN	0	-0.003	0.002	6.661	-2.037	-2.037	0.000	0.000	0.000	0.000
109	A	1132	LEU	0	-0.006	0.003	7.979	-2.630	-2.630	0.000	0.000	0.000	0.000
110	A	1133	LEU	0	-0.005	-0.002	10.979	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	1134	ILE	0	0.034	0.025	13.976	-1.037	-1.037	0.000	0.000	0.000	0.000
112	A	1135	VAL	0	-0.013	-0.006	16.576	-0.177	-0.177	0.000	0.000	0.000	0.000
113	A	1136	LEU	0	0.006	0.005	19.963	-0.316	-0.316	0.000	0.000	0.000	0.000
114	A	1137	THR	0	0.017	-0.014	23.013	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	1138	ALA	0	0.015	0.004	26.774	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1139	GLU	-1	-0.798	-0.853	30.216	9.246	9.246	0.000	0.000	0.000	0.000
117	A	1140	PRO	0	-0.008	-0.012	30.821	0.317	0.317	0.000	0.000	0.000	0.000
118	A	1141	SER	0	-0.033	-0.021	29.338	0.051	0.051	0.000	0.000	0.000	0.000
119	A	1142	GLY	0	-0.044	-0.013	31.092	-0.310	-0.310	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.845	-0.904	29.297	10.391	10.391	0.000	0.000	0.000	0.000
121	A	1144	ASP	-1	-0.778	-0.875	30.902	10.196	10.196	0.000	0.000	0.000	0.000
122	A	1145	VAL	0	0.064	0.023	26.286	0.355	0.355	0.000	0.000	0.000	0.000
123	A	1146	ARG	1	0.860	0.920	26.185	-9.504	-9.504	0.000	0.000	0.000	0.000
124	A	1147	GLY	0	-0.014	-0.001	27.136	0.241	0.241	0.000	0.000	0.000	0.000
125	A	1148	PRO	0	0.035	0.014	23.942	0.348	0.348	0.000	0.000	0.000	0.000
126	A	1149	SER	0	-0.058	-0.023	22.380	0.628	0.628	0.000	0.000	0.000	0.000
127	A	1150	VAL	0	-0.016	-0.004	21.828	0.551	0.551	0.000	0.000	0.000	0.000
128	A	1151	VAL	0	-0.012	0.000	21.396	0.555	0.555	0.000	0.000	0.000	0.000
129	A	1152	LEU	0	-0.009	-0.013	17.772	0.736	0.736	0.000	0.000	0.000	0.000
130	A	1153	LYS	1	0.771	0.904	17.237	-12.500	-12.500	0.000	0.000	0.000	0.000
131	A	1154	GLN	0	-0.060	-0.034	17.910	0.461	0.461	0.000	0.000	0.000	0.000
132	A	1155	GLY	0	-0.034	-0.010	17.238	0.431	0.431	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	-0.002	0.002	13.544	1.039	1.039	0.000	0.000	0.000	0.000
134	A	1157	ALA	0	-0.007	0.005	12.315	1.668	1.668	0.000	0.000	0.000	0.000
135	A	1158	VAL	0	-0.010	-0.017	11.127	-0.906	-0.906	0.000	0.000	0.000	0.000
136	A	1159	PRO	0	-0.022	-0.007	13.872	0.238	0.238	0.000	0.000	0.000	0.000
137	A	1160	ILE	0	0.000	0.001	13.657	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	1161	GLY	0	0.007	0.015	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1162	ILE	0	-0.006	-0.013	19.239	-0.295	-0.295	0.000	0.000	0.000	0.000
140	A	1163	GLY	0	0.040	0.009	23.226	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	1164	ILE	0	-0.036	-0.033	25.770	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	1165	GLY	0	0.019	0.001	29.326	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	1166	ASN	0	-0.055	-0.023	33.153	-0.253	-0.253	0.000	0.000	0.000	0.000
144	A	1167	ALA	0	-0.045	0.002	28.962	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	1168	ASP	-1	-0.791	-0.897	31.104	9.301	9.301	0.000	0.000	0.000	0.000
146	A	1169	ILE	0	0.033	0.004	29.096	0.383	0.383	0.000	0.000	0.000	0.000
147	A	1170	SER	0	0.012	0.014	28.497	0.455	0.455	0.000	0.000	0.000	0.000
148	A	1171	GLU	-1	-0.847	-0.918	28.160	10.356	10.356	0.000	0.000	0.000	0.000
149	A	1172	MET	0	-0.017	0.002	24.828	0.659	0.659	0.000	0.000	0.000	0.000
150	A	1173	GLN	0	-0.027	-0.011	23.867	0.424	0.424	0.000	0.000	0.000	0.000
151	A	1174	THR	0	-0.053	-0.019	24.520	0.244	0.244	0.000	0.000	0.000	0.000
152	A	1175	ILE	0	-0.016	-0.020	20.945	0.429	0.429	0.000	0.000	0.000	0.000
153	A	1176	SER	0	-0.008	-0.015	19.902	0.856	0.856	0.000	0.000	0.000	0.000
154	A	1177	PHE	0	0.002	-0.001	14.947	-0.477	-0.477	0.000	0.000	0.000	0.000
155	A	1178	ILE	0	0.029	0.007	18.476	-0.431	-0.431	0.000	0.000	0.000	0.000
156	A	1179	PRO	0	0.030	-0.003	21.050	0.156	0.156	0.000	0.000	0.000	0.000
157	A	1180	ASP	-1	-0.791	-0.881	19.898	13.495	13.495	0.000	0.000	0.000	0.000
158	A	1181	PHE	0	-0.044	-0.032	15.052	0.258	0.258	0.000	0.000	0.000	0.000
159	A	1182	ALA	0	-0.024	0.014	19.882	0.191	0.191	0.000	0.000	0.000	0.000
160	A	1183	VAL	0	-0.025	-0.014	21.755	-0.294	-0.294	0.000	0.000	0.000	0.000
161	A	1184	ALA	0	0.019	0.011	24.455	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	1185	ILE	0	-0.020	0.005	26.311	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	1186	PRO	0	0.013	0.001	29.558	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	1187	THR	0	-0.029	-0.047	31.973	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	1188	PHE	0	0.092	0.025	28.024	0.193	0.193	0.000	0.000	0.000	0.000
166	A	1189	ARG	1	0.837	0.913	28.895	-8.177	-8.177	0.000	0.000	0.000	0.000
167	A	1190	GLU	-1	-0.746	-0.837	29.535	8.975	8.975	0.000	0.000	0.000	0.000
168	A	1191	LEU	0	0.022	0.039	23.214	0.226	0.226	0.000	0.000	0.000	0.000
169	A	1192	GLY	0	0.018	0.004	24.252	0.430	0.430	0.000	0.000	0.000	0.000
170	A	1193	THR	0	-0.099	-0.074	24.330	0.238	0.238	0.000	0.000	0.000	0.000
171	A	1194	ILE	0	0.024	0.014	22.844	0.122	0.122	0.000	0.000	0.000	0.000
172	A	1195	GLN	0	0.024	0.005	18.637	0.989	0.989	0.000	0.000	0.000	0.000
173	A	1196	GLN	0	-0.047	-0.020	17.826	0.597	0.597	0.000	0.000	0.000	0.000
174	A	1197	VAL	0	0.066	0.027	17.685	0.624	0.624	0.000	0.000	0.000	0.000
175	A	1198	ILE	0	-0.017	0.005	16.057	0.592	0.592	0.000	0.000	0.000	0.000
176	A	1199	SER	0	0.039	0.008	14.030	1.323	1.323	0.000	0.000	0.000	0.000
177	A	1200	GLU	-1	-0.871	-0.928	12.885	15.459	15.459	0.000	0.000	0.000	0.000
178	A	1201	ARG	1	0.781	0.886	13.162	-14.206	-14.206	0.000	0.000	0.000	0.000
179	A	1202	VAL	0	0.013	-0.001	9.346	1.165	1.165	0.000	0.000	0.000	0.000
180	A	1203	ILE	0	-0.021	-0.008	8.815	2.506	2.506	0.000	0.000	0.000	0.000
181	A	1204	GLN	0	-0.040	-0.029	8.582	1.462	1.462	0.000	0.000	0.000	0.000
182	A	1205	LEU	0	0.018	0.020	9.555	0.760	0.760	0.000	0.000	0.000	0.000
183	A	1206	ASN	0	0.007	0.006	5.428	1.568	1.568	0.000	0.000	0.000	0.000
184	A	1207	ARG	1	0.888	0.912	1.719	-115.289	-123.542	25.652	-9.715	-7.684	0.113
185	A	1208	GLU	-1	-0.889	-0.932	6.697	32.048	32.048	0.000	0.000	0.000	0.000
186	A	1209	GLU	-1	-0.839	-0.911	9.756	16.133	16.133	0.000	0.000	0.000	0.000
187	A	1210	LEU	0	-0.036	-0.021	8.560	-1.568	-1.568	0.000	0.000	0.000	0.000
188	A	1211	SER	0	-0.032	-0.019	10.617	-0.929	-0.929	0.000	0.000	0.000	0.000
189	A	1212	SER	0	-0.053	-0.012	12.939	-1.791	-1.791	0.000	0.000	0.000	0.000
190	A	1213	LEU	0	-0.029	-0.009	14.998	-1.199	-1.199	0.000	0.000	0.000	0.000
191	A	1214	LYS	1	0.808	0.883	16.122	-16.791	-16.791	0.000	0.000	0.000	0.000
192	A	1215	PRO	0	0.016	0.031	17.110	-0.407	-0.407	0.000	0.000	0.000	0.000
193	A	1216	ILE	0	-0.012	-0.009	19.333	-0.578	-0.578	0.000	0.000	0.000	0.000
194	A	1217	LEU	0	0.006	0.001	21.421	0.017	0.017	0.000	0.000	0.000	0.000
195	A	1218	THR	0	-0.006	-0.013	25.205	-0.366	-0.366	0.000	0.000	0.000	0.000
196	A	1219	PRO	0	-0.014	-0.008	28.230	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	1220	SER	0	0.014	0.024	30.187	-0.431	-0.431	0.000	0.000	0.000	0.000

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