FMO DATABASE

FMODB ID: 1VGQZ

Calculation Name: 2C0G-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C0G

Chain ID: A

ChEMBL ID:

UniProt ID: O44342

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2687308.972793
FMO2-HF: Nuclear repulsion	2596922.560779
FMO2-HF: Total energy	-90386.412014
FMO2-MP2: Total energy	-90654.082643

3D Structure Molmil

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:CYS)

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

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.
-98.966	-85.713	19.333	-11.884	-20.704	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.921

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].
5	A	1029	ASP	-1	-0.859	-0.891	3.851	-46.729	-44.925	-0.014	-0.664	-1.126	0.003
24	A	1048	LYS	1	0.776	0.896	4.945	42.160	42.336	-0.001	-0.017	-0.158	0.000
35	A	1059	HIS	0	0.083	0.042	2.877	2.020	4.124	0.419	-0.835	-1.688	-0.008
36	A	1060	GLU	-1	-0.898	-0.948	4.701	-47.675	-47.370	-0.001	-0.025	-0.279	0.000
38	A	1062	PHE	0	0.046	0.008	3.193	-0.169	1.261	0.627	-0.417	-1.641	-0.004
39	A	1063	THR	0	-0.027	-0.010	2.138	-11.847	-10.176	4.173	-1.850	-3.994	-0.015
40	A	1064	ALA	0	0.033	0.009	3.689	1.077	1.059	0.007	0.178	-0.167	0.000
42	A	1066	SER	0	0.023	0.016	2.946	-5.502	-3.416	2.613	-1.730	-2.969	-0.001
43	A	1067	LYS	1	0.795	0.884	3.291	51.377	52.188	0.057	-0.249	-0.620	0.002
46	A	1070	HIS	0	-0.004	0.001	1.865	-9.875	-13.324	8.916	-2.758	-2.709	0.037
54	A	1078	ILE	0	-0.052	-0.034	2.821	-2.882	-0.680	0.713	-0.936	-1.978	0.005
55	A	1079	ALA	0	0.030	0.009	2.504	-6.780	-4.223	1.577	-2.144	-1.991	-0.024
56	A	1080	THR	0	-0.136	-0.104	2.822	-6.916	-5.320	0.249	-0.429	-1.416	-0.004
57	A	1081	VAL	0	0.056	0.033	4.693	1.578	1.556	-0.002	-0.008	0.032	0.000
6	A	1030	LEU	0	-0.043	-0.019	5.673	4.500	4.500	0.000	0.000	0.000	0.000
7	A	1031	ASP	-1	-0.756	-0.857	8.793	-22.331	-22.331	0.000	0.000	0.000	0.000
8	A	1032	GLU	-1	-0.854	-0.954	12.382	-16.329	-16.329	0.000	0.000	0.000	0.000
9	A	1033	LEU	0	-0.066	-0.014	15.486	1.251	1.251	0.000	0.000	0.000	0.000
10	A	1034	SER	0	-0.070	-0.062	12.072	0.056	0.056	0.000	0.000	0.000	0.000
11	A	1035	PHE	0	0.012	0.013	10.002	0.048	0.048	0.000	0.000	0.000	0.000
12	A	1036	GLU	-1	-0.814	-0.893	12.497	-14.234	-14.234	0.000	0.000	0.000	0.000
13	A	1037	LYS	1	0.975	0.978	14.991	15.056	15.056	0.000	0.000	0.000	0.000
14	A	1038	THR	0	-0.056	-0.038	8.874	0.127	0.127	0.000	0.000	0.000	0.000
15	A	1039	VAL	0	-0.004	-0.010	10.487	0.164	0.164	0.000	0.000	0.000	0.000
16	A	1040	GLU	-1	-0.958	-0.972	12.167	-13.539	-13.539	0.000	0.000	0.000	0.000
17	A	1041	ARG	1	0.858	0.930	13.310	14.851	14.851	0.000	0.000	0.000	0.000
18	A	1042	PHE	0	-0.029	-0.002	8.284	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	1043	PRO	0	-0.008	-0.003	12.376	0.093	0.093	0.000	0.000	0.000	0.000
20	A	1044	TYR	0	0.035	0.004	12.527	0.550	0.550	0.000	0.000	0.000	0.000
21	A	1045	SER	0	0.004	0.004	9.002	-0.857	-0.857	0.000	0.000	0.000	0.000
22	A	1046	VAL	0	-0.038	-0.005	7.556	0.655	0.655	0.000	0.000	0.000	0.000
23	A	1047	VAL	0	0.016	0.012	6.607	-2.615	-2.615	0.000	0.000	0.000	0.000
25	A	1049	PHE	0	0.057	0.025	7.258	-3.468	-3.468	0.000	0.000	0.000	0.000
26	A	1050	ASP	-1	-0.801	-0.921	8.657	-29.168	-29.168	0.000	0.000	0.000	0.000
27	A	1051	ILE	0	0.040	0.035	10.118	0.518	0.518	0.000	0.000	0.000	0.000
28	A	1052	ALA	0	0.014	-0.001	8.901	-3.862	-3.862	0.000	0.000	0.000	0.000
29	A	1053	SER	0	-0.067	-0.030	6.968	1.108	1.108	0.000	0.000	0.000	0.000
30	A	1054	PRO	0	0.002	0.021	5.120	1.969	1.969	0.000	0.000	0.000	0.000
31	A	1055	TYR	0	-0.022	-0.021	6.370	-4.459	-4.459	0.000	0.000	0.000	0.000
32	A	1056	GLY	0	0.042	0.018	7.916	2.179	2.179	0.000	0.000	0.000	0.000
33	A	1057	GLU	-1	-0.927	-0.963	8.325	-21.197	-21.197	0.000	0.000	0.000	0.000
34	A	1058	LYS	1	0.960	0.978	9.488	17.674	17.674	0.000	0.000	0.000	0.000
37	A	1061	ALA	0	-0.002	0.005	6.260	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	1065	PHE	0	0.013	-0.005	6.270	2.221	2.221	0.000	0.000	0.000	0.000
44	A	1068	SER	0	0.005	-0.006	7.129	2.656	2.656	0.000	0.000	0.000	0.000
45	A	1069	ALA	0	0.038	0.013	6.481	1.574	1.574	0.000	0.000	0.000	0.000
47	A	1071	LYS	1	0.780	0.857	7.143	20.748	20.748	0.000	0.000	0.000	0.000
48	A	1072	ALA	0	-0.089	-0.038	10.275	1.310	1.310	0.000	0.000	0.000	0.000
49	A	1073	THR	0	0.045	0.015	9.652	0.932	0.932	0.000	0.000	0.000	0.000
50	A	1074	LYS	1	0.880	0.923	8.919	17.394	17.394	0.000	0.000	0.000	0.000
51	A	1075	ASP	-1	-0.850	-0.906	10.053	-14.420	-14.420	0.000	0.000	0.000	0.000
52	A	1076	LEU	0	-0.058	-0.030	7.903	0.057	0.057	0.000	0.000	0.000	0.000
53	A	1077	LEU	0	0.013	0.022	5.227	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	1082	GLY	0	0.016	0.012	8.368	1.079	1.079	0.000	0.000	0.000	0.000
59	A	1083	VAL	0	0.003	0.011	9.453	1.730	1.730	0.000	0.000	0.000	0.000
60	A	1084	LYS	1	0.850	0.912	13.182	19.102	19.102	0.000	0.000	0.000	0.000
61	A	1085	ASP	-1	-0.918	-0.955	14.897	-14.534	-14.534	0.000	0.000	0.000	0.000
62	A	1086	TYR	0	0.008	-0.001	17.830	0.627	0.627	0.000	0.000	0.000	0.000
63	A	1087	GLY	0	-0.015	-0.004	18.732	-0.815	-0.815	0.000	0.000	0.000	0.000
64	A	1088	GLU	-1	-0.925	-0.970	20.504	-13.104	-13.104	0.000	0.000	0.000	0.000
65	A	1089	LEU	0	-0.033	-0.015	19.118	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	1090	GLU	-1	-0.888	-0.940	13.867	-22.409	-22.409	0.000	0.000	0.000	0.000
67	A	1091	ASN	0	0.018	-0.018	11.892	0.102	0.102	0.000	0.000	0.000	0.000
68	A	1092	LYS	1	0.851	0.938	15.195	15.354	15.354	0.000	0.000	0.000	0.000
69	A	1093	ALA	0	0.070	0.038	18.021	0.201	0.201	0.000	0.000	0.000	0.000
70	A	1094	LEU	0	-0.032	-0.010	12.249	0.415	0.415	0.000	0.000	0.000	0.000
71	A	1095	GLY	0	0.025	-0.004	15.339	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	1096	ASP	-1	-0.870	-0.939	16.104	-14.004	-14.004	0.000	0.000	0.000	0.000
73	A	1097	ARG	1	0.735	0.847	17.780	15.277	15.277	0.000	0.000	0.000	0.000
74	A	1098	TYR	0	-0.062	-0.059	14.995	0.449	0.449	0.000	0.000	0.000	0.000
75	A	1099	LYS	1	0.804	0.904	18.012	13.080	13.080	0.000	0.000	0.000	0.000
76	A	1100	VAL	0	-0.007	0.010	14.192	0.074	0.074	0.000	0.000	0.000	0.000
77	A	1101	ASP	-1	-0.789	-0.888	17.371	-13.931	-13.931	0.000	0.000	0.000	0.000
78	A	1102	ASP	-1	-0.814	-0.888	17.497	-15.574	-15.574	0.000	0.000	0.000	0.000
79	A	1103	LYS	1	0.794	0.884	18.579	13.622	13.622	0.000	0.000	0.000	0.000
80	A	1104	ASN	0	-0.128	-0.070	18.166	0.066	0.066	0.000	0.000	0.000	0.000
81	A	1105	PHE	0	0.021	0.042	12.969	-0.593	-0.593	0.000	0.000	0.000	0.000
82	A	1106	PRO	0	-0.071	-0.037	9.971	0.359	0.359	0.000	0.000	0.000	0.000
83	A	1107	SER	0	0.016	0.003	11.996	1.904	1.904	0.000	0.000	0.000	0.000
84	A	1108	ILE	0	-0.058	-0.032	8.934	-1.838	-1.838	0.000	0.000	0.000	0.000
85	A	1109	PHE	0	0.049	0.025	10.698	1.536	1.536	0.000	0.000	0.000	0.000
86	A	1110	LEU	0	-0.047	-0.026	10.893	-1.419	-1.419	0.000	0.000	0.000	0.000
87	A	1111	PHE	0	0.036	0.022	11.819	0.685	0.685	0.000	0.000	0.000	0.000
88	A	1112	LYS	1	0.832	0.901	13.801	13.186	13.186	0.000	0.000	0.000	0.000
89	A	1113	GLY	0	0.036	0.034	14.950	0.604	0.604	0.000	0.000	0.000	0.000
90	A	1114	ASN	0	0.023	0.008	16.307	0.316	0.316	0.000	0.000	0.000	0.000
91	A	1115	ALA	0	0.033	0.020	15.870	-0.463	-0.463	0.000	0.000	0.000	0.000
92	A	1116	ASP	-1	-0.857	-0.901	16.863	-13.247	-13.247	0.000	0.000	0.000	0.000
93	A	1117	GLU	-1	-0.922	-0.956	19.141	-12.170	-12.170	0.000	0.000	0.000	0.000
94	A	1118	TYR	0	-0.010	-0.026	15.896	-0.885	-0.885	0.000	0.000	0.000	0.000
95	A	1119	VAL	0	-0.024	0.007	16.411	0.639	0.639	0.000	0.000	0.000	0.000
96	A	1120	GLN	0	0.019	0.006	15.529	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	1121	LEU	0	-0.035	-0.019	13.331	0.678	0.678	0.000	0.000	0.000	0.000
98	A	1122	PRO	0	0.001	-0.011	16.264	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	1123	SER	0	0.056	0.026	17.841	-0.183	-0.183	0.000	0.000	0.000	0.000
100	A	1124	HIS	0	0.003	0.009	18.932	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	1125	VAL	0	-0.068	-0.031	16.652	0.275	0.275	0.000	0.000	0.000	0.000
102	A	1126	ASP	-1	-0.811	-0.904	15.445	-18.436	-18.436	0.000	0.000	0.000	0.000
103	A	1127	VAL	0	0.005	0.010	9.504	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	1128	THR	0	0.040	0.007	11.422	-1.382	-1.382	0.000	0.000	0.000	0.000
105	A	1129	LEU	0	0.022	-0.002	10.010	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	1130	ASP	-1	-0.908	-0.964	11.947	-15.859	-15.859	0.000	0.000	0.000	0.000
107	A	1131	ASN	0	-0.029	-0.018	14.622	1.122	1.122	0.000	0.000	0.000	0.000
108	A	1132	LEU	0	0.010	0.013	9.027	0.269	0.269	0.000	0.000	0.000	0.000
109	A	1133	LYS	1	0.814	0.917	12.203	17.901	17.901	0.000	0.000	0.000	0.000
110	A	1134	ALA	0	-0.012	-0.004	13.942	0.637	0.637	0.000	0.000	0.000	0.000
111	A	1135	PHE	0	-0.016	0.002	12.377	0.555	0.555	0.000	0.000	0.000	0.000
112	A	1136	VAL	0	0.054	0.017	11.247	0.306	0.306	0.000	0.000	0.000	0.000
113	A	1137	SER	0	-0.043	-0.010	14.445	0.740	0.740	0.000	0.000	0.000	0.000
114	A	1138	ALA	0	-0.017	-0.005	17.780	0.534	0.534	0.000	0.000	0.000	0.000
115	A	1139	ASN	0	-0.051	-0.029	16.698	0.742	0.742	0.000	0.000	0.000	0.000
116	A	1140	THR	0	-0.001	-0.001	14.287	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	1141	PRO	0	-0.012	0.009	17.503	0.151	0.151	0.000	0.000	0.000	0.000
118	A	1142	LEU	0	-0.014	0.003	12.380	0.033	0.033	0.000	0.000	0.000	0.000
119	A	1143	TYR	0	0.024	0.012	15.884	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	1144	ILE	0	0.009	-0.001	10.420	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	1145	GLY	0	0.021	0.007	13.961	0.099	0.099	0.000	0.000	0.000	0.000
122	A	1146	ARG	1	0.876	0.927	15.714	12.705	12.705	0.000	0.000	0.000	0.000
123	A	1147	ASP	-1	-0.777	-0.884	14.721	-17.880	-17.880	0.000	0.000	0.000	0.000
124	A	1148	GLY	0	0.046	0.020	16.308	0.810	0.810	0.000	0.000	0.000	0.000
125	A	1149	CYS	0	-0.056	-0.010	18.169	0.620	0.620	0.000	0.000	0.000	0.000
126	A	1150	ILE	0	-0.004	0.006	17.606	-0.688	-0.688	0.000	0.000	0.000	0.000
127	A	1151	LYS	1	0.854	0.938	14.603	15.265	15.265	0.000	0.000	0.000	0.000
128	A	1152	GLU	-1	-0.805	-0.924	18.881	-12.162	-12.162	0.000	0.000	0.000	0.000
129	A	1153	PHE	0	-0.007	0.001	22.607	0.402	0.402	0.000	0.000	0.000	0.000
130	A	1154	ASN	0	0.055	0.015	21.857	0.509	0.509	0.000	0.000	0.000	0.000
131	A	1155	GLU	-1	-0.957	-0.970	23.274	-10.255	-10.255	0.000	0.000	0.000	0.000
132	A	1156	VAL	0	-0.016	-0.016	25.729	0.346	0.346	0.000	0.000	0.000	0.000
133	A	1157	LEU	0	-0.020	-0.001	26.859	0.280	0.280	0.000	0.000	0.000	0.000
134	A	1158	LYS	1	0.896	0.948	25.269	10.139	10.139	0.000	0.000	0.000	0.000
135	A	1159	ASN	0	0.047	0.020	30.920	0.191	0.191	0.000	0.000	0.000	0.000
136	A	1160	TYR	0	0.040	0.014	32.349	0.193	0.193	0.000	0.000	0.000	0.000
137	A	1161	ALA	0	0.023	0.006	34.287	0.171	0.171	0.000	0.000	0.000	0.000
138	A	1162	ASN	0	-0.013	-0.025	36.694	0.302	0.302	0.000	0.000	0.000	0.000
139	A	1163	ILE	0	-0.021	0.017	35.264	0.168	0.168	0.000	0.000	0.000	0.000
140	A	1164	PRO	0	0.076	0.020	39.218	0.024	0.024	0.000	0.000	0.000	0.000
141	A	1165	ASP	-1	-0.760	-0.862	40.512	-6.954	-6.954	0.000	0.000	0.000	0.000
142	A	1166	ALA	0	0.015	0.004	40.643	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	1167	GLU	-1	-0.886	-0.941	37.973	-7.321	-7.321	0.000	0.000	0.000	0.000
144	A	1168	GLN	0	-0.011	-0.015	36.252	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	1169	LEU	0	0.029	0.016	35.763	-0.227	-0.227	0.000	0.000	0.000	0.000
146	A	1170	LYS	1	0.886	0.940	35.942	7.331	7.331	0.000	0.000	0.000	0.000
147	A	1171	LEU	0	-0.026	-0.019	31.369	-0.187	-0.187	0.000	0.000	0.000	0.000
148	A	1172	ILE	0	-0.006	-0.015	31.685	-0.300	-0.300	0.000	0.000	0.000	0.000
149	A	1173	GLU	-1	-0.922	-0.952	32.282	-7.747	-7.747	0.000	0.000	0.000	0.000
150	A	1174	LYS	1	0.942	0.974	28.525	8.825	8.825	0.000	0.000	0.000	0.000
151	A	1175	LEU	0	-0.033	-0.031	26.256	-0.289	-0.289	0.000	0.000	0.000	0.000
152	A	1176	GLN	0	0.005	0.017	27.413	-0.254	-0.254	0.000	0.000	0.000	0.000
153	A	1177	ALA	0	0.025	0.014	28.505	-0.220	-0.220	0.000	0.000	0.000	0.000
154	A	1178	LYS	1	0.907	0.962	20.399	11.450	11.450	0.000	0.000	0.000	0.000
155	A	1179	GLN	0	-0.012	-0.026	24.112	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	1180	GLU	-1	-0.901	-0.949	24.197	-9.357	-9.357	0.000	0.000	0.000	0.000
157	A	1181	GLN	0	-0.045	-0.008	24.197	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	1182	LEU	0	-0.076	-0.019	19.705	-0.418	-0.418	0.000	0.000	0.000	0.000
159	A	1183	THR	0	0.037	0.015	17.224	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	1184	ASP	-1	-0.830	-0.902	12.840	-17.841	-17.841	0.000	0.000	0.000	0.000
161	A	1185	PRO	0	0.053	0.013	14.193	0.633	0.633	0.000	0.000	0.000	0.000
162	A	1186	GLU	-1	-0.764	-0.856	14.413	-17.068	-17.068	0.000	0.000	0.000	0.000
163	A	1187	GLN	0	-0.021	-0.022	14.929	1.332	1.332	0.000	0.000	0.000	0.000
164	A	1188	GLN	0	0.021	-0.006	18.108	0.604	0.604	0.000	0.000	0.000	0.000
165	A	1189	GLN	0	-0.045	-0.010	19.481	0.828	0.828	0.000	0.000	0.000	0.000
166	A	1190	ASN	0	-0.032	-0.039	17.105	0.730	0.730	0.000	0.000	0.000	0.000
167	A	1191	ALA	0	0.035	0.016	21.327	0.500	0.500	0.000	0.000	0.000	0.000
168	A	1192	ARG	1	0.882	0.941	22.894	12.078	12.078	0.000	0.000	0.000	0.000
169	A	1193	ALA	0	-0.007	0.011	24.621	0.364	0.364	0.000	0.000	0.000	0.000
170	A	1194	TYR	0	0.004	-0.021	21.710	0.164	0.164	0.000	0.000	0.000	0.000
171	A	1195	LEU	0	0.027	0.000	26.925	0.343	0.343	0.000	0.000	0.000	0.000
172	A	1196	ILE	0	-0.056	-0.016	28.981	0.353	0.353	0.000	0.000	0.000	0.000
173	A	1197	TYR	0	-0.046	-0.048	27.188	0.134	0.134	0.000	0.000	0.000	0.000
174	A	1198	MET	0	-0.027	0.011	29.898	0.131	0.131	0.000	0.000	0.000	0.000
175	A	1199	ARG	1	0.915	0.957	32.013	8.753	8.753	0.000	0.000	0.000	0.000
176	A	1200	LYS	1	0.853	0.911	34.747	7.933	7.933	0.000	0.000	0.000	0.000
177	A	1201	ILE	0	-0.028	-0.008	33.136	0.156	0.156	0.000	0.000	0.000	0.000
178	A	1202	HIS	0	-0.077	-0.032	36.951	0.172	0.172	0.000	0.000	0.000	0.000
179	A	1203	GLU	-1	-0.874	-0.910	38.965	-7.236	-7.236	0.000	0.000	0.000	0.000
180	A	1204	VAL	0	-0.023	-0.014	39.513	0.157	0.157	0.000	0.000	0.000	0.000
181	A	1205	GLY	0	0.084	0.058	40.753	0.066	0.066	0.000	0.000	0.000	0.000
182	A	1206	TYR	0	-0.008	-0.029	35.368	-0.291	-0.291	0.000	0.000	0.000	0.000
183	A	1207	ASP	-1	-0.831	-0.909	38.253	-7.238	-7.238	0.000	0.000	0.000	0.000
184	A	1208	PHE	0	0.039	0.012	32.539	-0.212	-0.212	0.000	0.000	0.000	0.000
185	A	1209	LEU	0	-0.009	-0.006	32.472	-0.271	-0.271	0.000	0.000	0.000	0.000
186	A	1210	GLU	-1	-0.828	-0.893	34.295	-7.856	-7.856	0.000	0.000	0.000	0.000
187	A	1211	GLU	-1	-0.923	-0.956	35.938	-7.924	-7.924	0.000	0.000	0.000	0.000
188	A	1212	GLU	-1	-0.724	-0.818	30.557	-9.716	-9.716	0.000	0.000	0.000	0.000
189	A	1213	THR	0	-0.006	-0.025	30.689	-0.410	-0.410	0.000	0.000	0.000	0.000
190	A	1214	LYS	1	0.834	0.906	31.556	7.444	7.444	0.000	0.000	0.000	0.000
191	A	1215	ARG	1	0.797	0.878	30.264	9.329	9.329	0.000	0.000	0.000	0.000
192	A	1216	LEU	0	-0.022	-0.017	27.094	-0.213	-0.213	0.000	0.000	0.000	0.000
193	A	1217	LEU	0	-0.004	-0.013	27.899	-0.370	-0.370	0.000	0.000	0.000	0.000
194	A	1218	ARG	1	0.956	0.980	29.858	8.201	8.201	0.000	0.000	0.000	0.000
195	A	1219	LEU	0	-0.028	-0.012	28.356	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	1220	LYS	1	0.899	0.954	23.320	11.198	11.198	0.000	0.000	0.000	0.000
197	A	1221	ALA	0	-0.006	0.011	26.708	-0.243	-0.243	0.000	0.000	0.000	0.000
198	A	1222	GLY	0	0.017	0.019	29.233	0.245	0.245	0.000	0.000	0.000	0.000
199	A	1223	LYS	1	0.935	0.958	27.563	9.238	9.238	0.000	0.000	0.000	0.000
200	A	1224	VAL	0	-0.013	0.005	23.377	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	1225	THR	0	0.046	0.015	20.665	-0.252	-0.252	0.000	0.000	0.000	0.000
202	A	1226	GLU	-1	-0.802	-0.897	15.091	-17.606	-17.606	0.000	0.000	0.000	0.000
203	A	1227	ALA	0	0.070	0.034	17.083	-0.094	-0.094	0.000	0.000	0.000	0.000
204	A	1228	LYS	1	0.845	0.912	17.986	12.433	12.433	0.000	0.000	0.000	0.000
205	A	1229	LYS	1	0.905	0.934	17.030	16.325	16.325	0.000	0.000	0.000	0.000
206	A	1230	GLU	-1	-0.805	-0.891	13.320	-19.163	-19.163	0.000	0.000	0.000	0.000
207	A	1231	GLU	-1	-0.894	-0.933	17.990	-12.579	-12.579	0.000	0.000	0.000	0.000
208	A	1232	LEU	0	-0.042	-0.022	20.805	0.435	0.435	0.000	0.000	0.000	0.000
209	A	1233	LEU	0	-0.020	-0.008	18.742	0.450	0.450	0.000	0.000	0.000	0.000
210	A	1234	ARG	1	0.786	0.900	15.186	17.236	17.236	0.000	0.000	0.000	0.000
211	A	1235	LYS	1	0.952	0.978	20.713	12.090	12.090	0.000	0.000	0.000	0.000
212	A	1236	LEU	0	0.026	0.005	24.236	0.366	0.366	0.000	0.000	0.000	0.000
213	A	1237	ASN	0	-0.013	-0.009	19.310	0.624	0.624	0.000	0.000	0.000	0.000
214	A	1238	ILE	0	-0.046	-0.017	21.147	0.222	0.222	0.000	0.000	0.000	0.000
215	A	1239	LEU	0	-0.020	-0.015	24.433	0.324	0.324	0.000	0.000	0.000	0.000
216	A	1240	GLU	-1	-0.849	-0.906	25.862	-9.681	-9.681	0.000	0.000	0.000	0.000
217	A	1241	VAL	0	-0.092	-0.039	24.513	0.208	0.208	0.000	0.000	0.000	0.000
218	A	1242	PHE	0	-0.022	-0.009	27.335	0.233	0.233	0.000	0.000	0.000	0.000
219	A	1243	ARG	1	0.815	0.894	29.431	9.808	9.808	0.000	0.000	0.000	0.000
220	A	1244	VAL	0	-0.023	-0.014	32.439	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	1245	HIS	0	-0.018	-0.005	35.116	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	1246	LYS	1	0.892	0.934	36.608	6.854	6.854	0.000	0.000	0.000	0.000
223	A	1247	VAL	0	0.053	0.044	39.497	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	1248	THR	0	-0.080	-0.060	41.203	0.173	0.173	0.000	0.000	0.000	0.000
225	A	1249	LYS	1	0.804	0.929	40.885	7.171	7.171	0.000	0.000	0.000	0.000
226	A	1250	THR	0	-0.057	-0.037	43.845	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	1251	ALA	-1	-0.871	-0.921	44.982	-6.438	-6.438	0.000	0.000	0.000	0.000

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