FMO DATABASE

FMODB ID: NL23Q

Calculation Name: 2A21-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoenolpyruvate | phosphate ion

Ligand 3-letter code: PEP | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A21

Chain ID: A

ChEMBL ID:

UniProt ID: O66496

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3653973.092202
FMO2-HF: Nuclear repulsion	3552422.076728
FMO2-HF: Total energy	-101551.015474
FMO2-MP2: Total energy	-101851.022653

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:1002:GLU)

Summations of interaction energy for fragment #1(A:1002: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.
-54.892	-49.247	4.424	-4.879	-5.191	0.041

Interaction energy analysis for fragmet #1(A:1002:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.024

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	1004	PHE	0	0.011	0.020	2.814	-1.057	1.368	0.425	-1.330	-1.520	-0.010
177	A	1178	LYS	1	0.931	0.980	2.059	-53.173	-50.347	4.001	-3.464	-3.364	0.051
216	A	1217	ASP	-1	-0.800	-0.877	4.499	-2.195	-2.045	-0.001	-0.020	-0.129	0.000
253	A	1254	ARG	1	0.918	0.970	3.885	17.667	17.911	-0.001	-0.065	-0.178	0.000
4	A	1005	LEU	0	0.016	0.006	5.615	1.527	1.527	0.000	0.000	0.000	0.000
5	A	1006	VAL	0	0.005	0.002	7.490	-0.653	-0.653	0.000	0.000	0.000	0.000
6	A	1007	ILE	0	-0.013	-0.002	11.272	0.412	0.412	0.000	0.000	0.000	0.000
7	A	1008	ALA	0	0.019	-0.001	13.561	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	1009	GLY	0	0.066	0.041	16.922	0.166	0.166	0.000	0.000	0.000	0.000
9	A	1010	PRO	0	0.033	0.043	20.516	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	1011	CYS	0	-0.055	-0.027	23.679	0.135	0.135	0.000	0.000	0.000	0.000
11	A	1012	ALA	0	-0.001	-0.011	24.856	0.101	0.101	0.000	0.000	0.000	0.000
12	A	1013	ILE	0	0.011	0.029	25.023	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	1014	GLU	-1	-0.796	-0.896	28.145	0.155	0.155	0.000	0.000	0.000	0.000
14	A	1015	SER	0	0.042	0.020	30.145	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	1016	GLU	-1	-0.834	-0.922	29.010	0.560	0.560	0.000	0.000	0.000	0.000
16	A	1017	GLU	-1	-0.922	-0.950	28.865	0.166	0.166	0.000	0.000	0.000	0.000
17	A	1018	LEU	0	-0.027	-0.008	27.405	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	1019	LEU	0	-0.026	-0.031	24.346	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	1020	LEU	0	0.018	0.018	24.479	0.012	0.012	0.000	0.000	0.000	0.000
20	A	1021	LYS	1	0.965	0.989	25.691	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	1022	VAL	0	-0.033	-0.026	21.680	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	1023	GLY	0	-0.009	-0.005	21.163	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	1024	GLU	-1	-0.913	-0.947	21.314	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	1025	GLU	-1	-0.793	-0.864	21.223	-0.633	-0.633	0.000	0.000	0.000	0.000
25	A	1026	ILE	0	-0.043	-0.026	16.361	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	1027	LYS	1	0.877	0.960	17.356	-0.489	-0.489	0.000	0.000	0.000	0.000
27	A	1028	ARG	1	0.787	0.848	18.727	0.633	0.633	0.000	0.000	0.000	0.000
28	A	1029	LEU	0	-0.022	-0.021	16.953	-0.183	-0.183	0.000	0.000	0.000	0.000
29	A	1030	SER	0	-0.063	-0.042	14.374	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	1031	GLU	-1	-0.885	-0.947	15.013	-0.173	-0.173	0.000	0.000	0.000	0.000
31	A	1032	LYS	1	0.797	0.917	17.420	1.665	1.665	0.000	0.000	0.000	0.000
32	A	1033	PHE	0	0.016	-0.001	12.904	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	1034	LYS	1	0.911	0.955	12.218	0.973	0.973	0.000	0.000	0.000	0.000
34	A	1035	GLU	-1	-0.865	-0.943	7.569	-4.081	-4.081	0.000	0.000	0.000	0.000
35	A	1036	VAL	0	-0.017	-0.016	7.350	-1.914	-1.914	0.000	0.000	0.000	0.000
36	A	1037	GLU	-1	-0.914	-0.940	6.666	8.801	8.801	0.000	0.000	0.000	0.000
37	A	1038	PHE	0	0.053	0.025	8.489	0.014	0.014	0.000	0.000	0.000	0.000
38	A	1039	VAL	0	-0.055	-0.027	10.525	0.529	0.529	0.000	0.000	0.000	0.000
39	A	1040	PHE	0	0.054	0.028	13.257	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	1041	LYS	1	0.789	0.889	17.006	-0.394	-0.394	0.000	0.000	0.000	0.000
41	A	1042	SER	0	0.009	-0.009	18.773	-0.161	-0.161	0.000	0.000	0.000	0.000
42	A	1043	SER	0	-0.032	-0.026	22.436	0.099	0.099	0.000	0.000	0.000	0.000
43	A	1044	PHE	0	0.038	0.012	24.687	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	1045	ASP	-1	-0.802	-0.876	27.473	0.531	0.531	0.000	0.000	0.000	0.000
45	A	1046	LYS	1	0.760	0.887	25.174	-0.440	-0.440	0.000	0.000	0.000	0.000
46	A	1047	ALA	0	-0.002	-0.011	29.301	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	1048	ASN	0	-0.056	-0.021	27.395	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	1049	ARG	1	0.813	0.895	31.244	-0.274	-0.274	0.000	0.000	0.000	0.000
49	A	1050	SER	0	-0.032	-0.018	33.191	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1051	SER	0	-0.030	-0.013	35.536	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	1052	ILE	0	0.012	-0.002	37.646	0.016	0.016	0.000	0.000	0.000	0.000
52	A	1053	HIS	0	0.028	0.020	39.918	0.016	0.016	0.000	0.000	0.000	0.000
53	A	1054	SER	0	-0.029	-0.011	35.363	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	1055	PHE	0	0.027	0.023	31.313	0.026	0.026	0.000	0.000	0.000	0.000
55	A	1056	ARG	1	0.861	0.905	32.458	-0.488	-0.488	0.000	0.000	0.000	0.000
56	A	1057	GLY	0	0.070	0.024	30.991	0.035	0.035	0.000	0.000	0.000	0.000
57	A	1058	HIS	0	-0.038	-0.016	31.997	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	1059	GLY	0	0.032	0.024	32.425	0.007	0.007	0.000	0.000	0.000	0.000
59	A	1060	LEU	0	-0.021	-0.016	27.550	0.009	0.009	0.000	0.000	0.000	0.000
60	A	1061	GLU	-1	-0.901	-0.947	29.250	0.698	0.698	0.000	0.000	0.000	0.000
61	A	1062	TYR	0	0.056	0.028	30.635	0.021	0.021	0.000	0.000	0.000	0.000
62	A	1063	GLY	0	0.016	-0.016	27.838	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1064	VAL	0	0.005	-0.003	25.537	0.038	0.038	0.000	0.000	0.000	0.000
64	A	1065	LYS	1	0.898	0.945	26.112	-0.521	-0.521	0.000	0.000	0.000	0.000
65	A	1066	ALA	0	0.032	0.014	27.511	0.011	0.011	0.000	0.000	0.000	0.000
66	A	1067	LEU	0	-0.021	-0.022	21.252	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	1068	ARG	1	0.934	0.969	22.616	-1.091	-1.091	0.000	0.000	0.000	0.000
68	A	1069	LYS	1	0.847	0.934	24.423	-0.550	-0.550	0.000	0.000	0.000	0.000
69	A	1070	VAL	0	0.017	0.010	20.501	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	1071	LYS	1	0.777	0.867	17.327	-2.228	-2.228	0.000	0.000	0.000	0.000
71	A	1072	GLU	-1	-0.933	-0.968	21.053	0.785	0.785	0.000	0.000	0.000	0.000
72	A	1073	GLU	-1	-0.903	-0.947	24.036	0.410	0.410	0.000	0.000	0.000	0.000
73	A	1074	PHE	0	0.009	0.001	20.562	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	1075	GLY	0	0.010	0.008	19.059	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	1076	LEU	0	-0.046	-0.019	16.118	0.197	0.197	0.000	0.000	0.000	0.000
76	A	1077	LYS	1	0.873	0.918	8.916	-6.661	-6.661	0.000	0.000	0.000	0.000
77	A	1078	ILE	0	-0.001	0.004	14.898	-0.337	-0.337	0.000	0.000	0.000	0.000
78	A	1079	THR	0	-0.073	-0.055	15.144	0.299	0.299	0.000	0.000	0.000	0.000
79	A	1080	THR	0	0.023	-0.030	17.216	-0.295	-0.295	0.000	0.000	0.000	0.000
80	A	1081	ASP	-1	-0.861	-0.877	20.272	1.042	1.042	0.000	0.000	0.000	0.000
81	A	1082	ILE	0	0.011	0.014	22.115	-0.106	-0.106	0.000	0.000	0.000	0.000
82	A	1083	HIS	1	0.804	0.868	24.514	-0.884	-0.884	0.000	0.000	0.000	0.000
83	A	1084	GLU	-1	-0.857	-0.911	27.563	0.687	0.687	0.000	0.000	0.000	0.000
84	A	1085	SER	0	-0.018	-0.049	27.025	0.028	0.028	0.000	0.000	0.000	0.000
85	A	1086	TRP	0	0.029	-0.003	27.385	0.110	0.110	0.000	0.000	0.000	0.000
86	A	1087	GLN	0	0.028	0.006	27.041	0.051	0.051	0.000	0.000	0.000	0.000
87	A	1088	ALA	0	-0.013	-0.009	22.913	0.040	0.040	0.000	0.000	0.000	0.000
88	A	1089	GLU	-1	-0.907	-0.945	23.338	1.389	1.389	0.000	0.000	0.000	0.000
89	A	1090	PRO	0	0.038	0.015	24.845	0.070	0.070	0.000	0.000	0.000	0.000
90	A	1091	VAL	0	-0.003	-0.004	21.286	0.006	0.006	0.000	0.000	0.000	0.000
91	A	1092	ALA	0	0.010	0.017	20.367	0.116	0.116	0.000	0.000	0.000	0.000
92	A	1093	GLU	-1	-0.912	-0.949	20.738	1.433	1.433	0.000	0.000	0.000	0.000
93	A	1094	VAL	0	-0.073	-0.031	21.558	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	1095	ALA	0	-0.017	-0.008	18.310	0.099	0.099	0.000	0.000	0.000	0.000
95	A	1096	ASP	-1	-0.802	-0.884	13.610	3.013	3.013	0.000	0.000	0.000	0.000
96	A	1097	ILE	0	0.006	0.005	10.350	0.473	0.473	0.000	0.000	0.000	0.000
97	A	1098	ILE	0	0.022	0.031	14.543	-0.518	-0.518	0.000	0.000	0.000	0.000
98	A	1099	GLN	0	0.009	-0.003	16.952	0.125	0.125	0.000	0.000	0.000	0.000
99	A	1100	ILE	0	0.024	0.003	18.347	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	1101	PRO	0	0.019	-0.001	20.049	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	1102	ALA	0	0.028	0.024	22.306	0.021	0.021	0.000	0.000	0.000	0.000
102	A	1103	PHE	0	0.012	-0.012	23.151	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1104	LEU	0	0.006	0.005	24.666	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	1105	CYS	0	-0.045	0.009	21.298	0.055	0.055	0.000	0.000	0.000	0.000
105	A	1106	ARG	1	1.007	0.998	22.580	-0.574	-0.574	0.000	0.000	0.000	0.000
106	A	1107	GLN	0	-0.005	-0.001	25.408	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	1108	THR	0	0.060	0.023	25.394	0.099	0.099	0.000	0.000	0.000	0.000
108	A	1109	ASP	-1	-0.813	-0.897	25.307	1.158	1.158	0.000	0.000	0.000	0.000
109	A	1110	LEU	0	-0.066	0.000	24.009	0.044	0.044	0.000	0.000	0.000	0.000
110	A	1111	LEU	0	-0.012	-0.010	19.969	0.137	0.137	0.000	0.000	0.000	0.000
111	A	1112	LEU	0	0.031	-0.001	21.006	0.200	0.200	0.000	0.000	0.000	0.000
112	A	1113	ALA	0	-0.053	-0.010	23.066	0.072	0.072	0.000	0.000	0.000	0.000
113	A	1114	ALA	0	0.039	0.013	19.081	0.058	0.058	0.000	0.000	0.000	0.000
114	A	1115	ALA	0	-0.013	0.006	17.850	0.179	0.179	0.000	0.000	0.000	0.000
115	A	1116	LYS	1	0.960	0.991	18.691	-1.315	-1.315	0.000	0.000	0.000	0.000
116	A	1117	THR	0	-0.033	-0.024	19.210	0.035	0.035	0.000	0.000	0.000	0.000
117	A	1118	GLY	0	-0.040	-0.007	17.234	0.021	0.021	0.000	0.000	0.000	0.000
118	A	1119	ARG	1	0.779	0.893	15.029	-2.358	-2.358	0.000	0.000	0.000	0.000
119	A	1120	ALA	0	0.013	0.028	11.045	0.083	0.083	0.000	0.000	0.000	0.000
120	A	1121	VAL	0	-0.013	-0.012	12.844	-0.743	-0.743	0.000	0.000	0.000	0.000
121	A	1122	ASN	0	0.018	0.014	13.009	0.409	0.409	0.000	0.000	0.000	0.000
122	A	1123	VAL	0	-0.012	-0.001	14.363	-0.350	-0.350	0.000	0.000	0.000	0.000
123	A	1124	LYS	1	0.789	0.908	16.333	-0.797	-0.797	0.000	0.000	0.000	0.000
124	A	1125	LYS	1	0.909	0.947	18.188	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	1126	GLY	0	0.042	0.002	19.776	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	1127	GLN	0	0.003	-0.003	23.598	0.019	0.019	0.000	0.000	0.000	0.000
127	A	1128	PHE	0	0.023	0.021	25.615	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	1129	LEU	0	-0.040	-0.013	21.382	0.018	0.018	0.000	0.000	0.000	0.000
129	A	1130	ALA	0	0.041	0.032	23.373	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	1131	PRO	0	0.031	-0.001	18.809	0.118	0.118	0.000	0.000	0.000	0.000
131	A	1132	TRP	0	0.077	0.039	19.017	0.124	0.124	0.000	0.000	0.000	0.000
132	A	1133	ASP	-1	-0.901	-0.953	21.092	0.618	0.618	0.000	0.000	0.000	0.000
133	A	1134	THR	0	-0.049	-0.045	17.452	0.169	0.169	0.000	0.000	0.000	0.000
134	A	1135	LYS	1	0.997	1.022	17.861	-0.823	-0.823	0.000	0.000	0.000	0.000
135	A	1136	ASN	0	0.067	0.016	18.919	0.242	0.242	0.000	0.000	0.000	0.000
136	A	1137	VAL	0	-0.050	-0.013	18.671	0.042	0.042	0.000	0.000	0.000	0.000
137	A	1138	VAL	0	0.000	-0.003	14.332	0.181	0.181	0.000	0.000	0.000	0.000
138	A	1139	GLU	-1	-0.959	-0.967	17.048	1.627	1.627	0.000	0.000	0.000	0.000
139	A	1140	LYS	1	0.882	0.929	19.777	-1.058	-1.058	0.000	0.000	0.000	0.000
140	A	1141	LEU	0	-0.010	-0.001	15.929	0.022	0.022	0.000	0.000	0.000	0.000
141	A	1142	LYS	1	0.960	0.978	12.999	-3.584	-3.584	0.000	0.000	0.000	0.000
142	A	1143	PHE	0	-0.031	-0.007	17.482	0.006	0.006	0.000	0.000	0.000	0.000
143	A	1144	GLY	0	-0.004	-0.003	20.500	-0.104	-0.104	0.000	0.000	0.000	0.000
144	A	1145	GLY	0	0.017	0.013	18.447	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	1146	ALA	0	-0.031	-0.017	14.507	0.320	0.320	0.000	0.000	0.000	0.000
146	A	1147	LYS	1	0.910	0.942	11.608	-4.683	-4.683	0.000	0.000	0.000	0.000
147	A	1148	GLU	-1	-0.864	-0.900	7.285	11.757	11.757	0.000	0.000	0.000	0.000
148	A	1149	ILE	0	-0.027	-0.019	9.529	-1.264	-1.264	0.000	0.000	0.000	0.000
149	A	1150	TYR	0	-0.046	-0.049	6.282	0.682	0.682	0.000	0.000	0.000	0.000
150	A	1151	LEU	0	0.011	0.005	10.884	-0.432	-0.432	0.000	0.000	0.000	0.000
151	A	1152	THR	0	-0.017	-0.018	12.480	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	1153	GLU	-1	-0.747	-0.829	14.729	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	1154	ARG	1	0.807	0.883	17.023	-0.270	-0.270	0.000	0.000	0.000	0.000
154	A	1155	GLY	0	0.032	0.040	20.089	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	1156	THR	0	-0.070	-0.048	22.970	0.145	0.145	0.000	0.000	0.000	0.000
156	A	1157	THR	0	-0.009	-0.033	25.267	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	1158	PHE	0	-0.045	-0.015	29.077	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	1159	GLY	0	0.057	0.030	31.066	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	1160	TYR	0	-0.012	-0.019	33.656	0.029	0.029	0.000	0.000	0.000	0.000
160	A	1161	ASN	0	-0.051	-0.034	33.987	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	1162	ASN	0	0.040	0.021	31.126	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	1163	LEU	0	-0.050	-0.016	25.327	0.062	0.062	0.000	0.000	0.000	0.000
163	A	1164	VAL	0	0.024	0.023	25.643	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	1165	VAL	0	0.003	-0.006	19.438	0.091	0.091	0.000	0.000	0.000	0.000
165	A	1166	ASP	-1	-0.795	-0.857	22.263	-0.558	-0.558	0.000	0.000	0.000	0.000
166	A	1167	PHE	0	0.054	0.007	16.800	0.087	0.087	0.000	0.000	0.000	0.000
167	A	1168	ARG	1	0.888	0.912	17.279	0.346	0.346	0.000	0.000	0.000	0.000
168	A	1169	SER	0	-0.062	-0.076	17.923	0.011	0.011	0.000	0.000	0.000	0.000
169	A	1170	LEU	0	0.007	0.015	12.962	0.312	0.312	0.000	0.000	0.000	0.000
170	A	1171	PRO	0	0.075	0.035	13.169	0.250	0.250	0.000	0.000	0.000	0.000
171	A	1172	ILE	0	-0.026	-0.010	14.212	0.283	0.283	0.000	0.000	0.000	0.000
172	A	1173	MET	0	-0.034	-0.021	13.858	0.297	0.297	0.000	0.000	0.000	0.000
173	A	1174	LYS	1	0.888	0.926	5.304	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	1175	GLN	0	-0.025	-0.008	10.674	0.370	0.370	0.000	0.000	0.000	0.000
175	A	1176	TRP	0	-0.063	-0.039	12.844	0.228	0.228	0.000	0.000	0.000	0.000
176	A	1177	ALA	0	-0.055	-0.023	10.275	0.599	0.599	0.000	0.000	0.000	0.000
178	A	1179	VAL	0	-0.007	-0.002	7.460	-0.294	-0.294	0.000	0.000	0.000	0.000
179	A	1180	ILE	0	-0.016	0.003	8.465	-0.666	-0.666	0.000	0.000	0.000	0.000
180	A	1181	TYR	0	0.056	0.020	11.286	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1182	ASP	-1	-0.749	-0.852	14.537	0.125	0.125	0.000	0.000	0.000	0.000
182	A	1183	ALA	0	0.054	0.034	17.577	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1184	THR	0	-0.007	0.011	19.272	0.003	0.003	0.000	0.000	0.000	0.000
184	A	1185	HIS	1	0.706	0.817	21.073	-0.179	-0.179	0.000	0.000	0.000	0.000
185	A	1186	SER	0	-0.020	-0.025	20.079	0.040	0.040	0.000	0.000	0.000	0.000
186	A	1187	VAL	0	-0.003	0.019	22.880	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	1188	GLN	0	0.023	0.006	25.790	0.052	0.052	0.000	0.000	0.000	0.000
188	A	1189	LEU	0	0.027	0.019	28.096	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1190	PRO	0	-0.024	-0.018	29.121	0.029	0.029	0.000	0.000	0.000	0.000
190	A	1191	GLY	0	0.032	0.012	31.751	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	1192	GLY	0	-0.002	0.003	34.467	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	1193	LEU	0	-0.003	-0.001	35.415	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	1194	GLY	0	0.024	0.012	37.910	0.019	0.019	0.000	0.000	0.000	0.000
194	A	1195	ASP	-1	-0.833	-0.905	39.296	0.115	0.115	0.000	0.000	0.000	0.000
195	A	1196	LYS	1	0.885	0.933	35.023	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	1197	SER	0	-0.029	-0.015	30.466	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	1198	GLY	0	0.038	0.029	32.782	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	1199	GLY	0	-0.018	-0.025	29.691	0.032	0.032	0.000	0.000	0.000	0.000
199	A	1200	MET	0	-0.011	0.022	28.953	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1201	ARG	1	0.888	0.915	26.658	0.261	0.261	0.000	0.000	0.000	0.000
201	A	1202	GLU	-1	-0.876	-0.937	26.341	-0.521	-0.521	0.000	0.000	0.000	0.000
202	A	1203	PHE	0	0.003	-0.020	25.522	-0.092	-0.092	0.000	0.000	0.000	0.000
203	A	1204	ILE	0	-0.006	0.008	21.058	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	1205	PHE	0	0.045	0.015	19.395	-0.099	-0.099	0.000	0.000	0.000	0.000
205	A	1206	PRO	0	-0.013	-0.011	20.520	-0.183	-0.183	0.000	0.000	0.000	0.000
206	A	1207	LEU	0	0.014	0.011	20.417	-0.137	-0.137	0.000	0.000	0.000	0.000
207	A	1208	ILE	0	0.007	-0.003	15.324	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	1209	ARG	1	0.922	0.977	15.529	1.270	1.270	0.000	0.000	0.000	0.000
209	A	1210	ALA	0	0.011	0.014	16.263	-0.295	-0.295	0.000	0.000	0.000	0.000
210	A	1211	ALA	0	0.012	-0.003	13.843	-0.142	-0.142	0.000	0.000	0.000	0.000
211	A	1212	VAL	0	-0.003	0.007	10.822	-0.216	-0.216	0.000	0.000	0.000	0.000
212	A	1213	ALA	0	-0.008	0.013	12.123	-0.700	-0.700	0.000	0.000	0.000	0.000
213	A	1214	VAL	0	-0.044	-0.019	14.055	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	1215	GLY	0	0.057	0.042	10.009	-0.202	-0.202	0.000	0.000	0.000	0.000
215	A	1216	CYS	0	-0.115	-0.071	8.677	0.954	0.954	0.000	0.000	0.000	0.000
217	A	1218	GLY	0	0.043	0.009	5.885	-0.176	-0.176	0.000	0.000	0.000	0.000
218	A	1219	VAL	0	-0.031	-0.009	8.727	0.153	0.153	0.000	0.000	0.000	0.000
219	A	1220	PHE	0	-0.010	-0.011	12.463	0.388	0.388	0.000	0.000	0.000	0.000
220	A	1221	MET	0	-0.015	-0.016	15.130	-0.215	-0.215	0.000	0.000	0.000	0.000
221	A	1222	GLU	-1	-0.755	-0.879	18.169	0.429	0.429	0.000	0.000	0.000	0.000
222	A	1223	THR	0	-0.050	-0.041	20.553	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	1224	HIS	0	0.054	0.003	23.017	0.055	0.055	0.000	0.000	0.000	0.000
224	A	1225	PRO	0	-0.008	-0.015	26.426	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	1226	GLU	-1	-0.858	-0.907	28.571	-0.138	-0.138	0.000	0.000	0.000	0.000
226	A	1227	PRO	0	-0.012	-0.010	27.800	0.039	0.039	0.000	0.000	0.000	0.000
227	A	1228	GLU	-1	-0.919	-0.962	30.365	-0.133	-0.133	0.000	0.000	0.000	0.000
228	A	1229	LYS	1	0.838	0.905	33.453	0.097	0.097	0.000	0.000	0.000	0.000
229	A	1230	ALA	0	-0.049	0.005	29.893	0.035	0.035	0.000	0.000	0.000	0.000
230	A	1231	LEU	0	0.025	0.006	31.859	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	1232	SER	0	-0.037	-0.030	28.752	0.045	0.045	0.000	0.000	0.000	0.000
232	A	1233	ASP	-1	-0.807	-0.914	26.367	0.153	0.153	0.000	0.000	0.000	0.000
233	A	1234	ALA	0	0.046	0.047	28.414	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	1235	SER	0	-0.020	-0.001	30.903	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	1236	THR	0	-0.072	-0.031	25.746	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	1237	GLN	0	0.038	0.022	24.600	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	1238	LEU	0	0.051	0.027	20.881	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	1239	PRO	0	0.047	0.020	24.460	0.067	0.067	0.000	0.000	0.000	0.000
239	A	1240	LEU	0	0.015	0.020	22.472	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	1241	SER	0	0.025	0.012	23.698	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	1242	GLN	0	-0.017	-0.018	24.266	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	1243	LEU	0	-0.005	-0.001	17.743	-0.143	-0.143	0.000	0.000	0.000	0.000
243	A	1244	GLU	-1	-0.761	-0.861	18.974	-1.328	-1.328	0.000	0.000	0.000	0.000
244	A	1245	GLY	0	0.033	0.015	19.161	-0.227	-0.227	0.000	0.000	0.000	0.000
245	A	1246	ILE	0	-0.047	-0.025	17.564	-0.158	-0.158	0.000	0.000	0.000	0.000
246	A	1247	ILE	0	-0.002	-0.009	13.638	-0.213	-0.213	0.000	0.000	0.000	0.000
247	A	1248	GLU	-1	-0.863	-0.933	14.762	-3.019	-3.019	0.000	0.000	0.000	0.000
248	A	1249	ALA	0	0.037	0.021	15.519	-0.394	-0.394	0.000	0.000	0.000	0.000
249	A	1250	ILE	0	-0.067	-0.044	12.786	-0.164	-0.164	0.000	0.000	0.000	0.000
250	A	1251	LEU	0	-0.014	0.002	9.854	-0.856	-0.856	0.000	0.000	0.000	0.000
251	A	1252	GLU	-1	-0.888	-0.946	11.523	-3.468	-3.468	0.000	0.000	0.000	0.000
252	A	1253	ILE	0	-0.043	-0.037	13.795	-0.157	-0.157	0.000	0.000	0.000	0.000
254	A	1255	GLU	-1	-0.932	-0.952	8.771	-10.776	-10.776	0.000	0.000	0.000	0.000
255	A	1256	VAL	0	-0.045	-0.012	10.378	-0.119	-0.119	0.000	0.000	0.000	0.000
256	A	1257	ALA	0	-0.010	-0.008	11.871	0.356	0.356	0.000	0.000	0.000	0.000
257	A	1258	SER	0	-0.019	-0.016	7.195	0.026	0.026	0.000	0.000	0.000	0.000
258	A	1259	LYS	1	0.858	0.929	9.038	3.778	3.778	0.000	0.000	0.000	0.000
259	A	1260	TYR	0	-0.047	-0.038	11.196	0.851	0.851	0.000	0.000	0.000	0.000
260	A	1261	TYR	0	-0.031	-0.003	7.234	-0.206	-0.206	0.000	0.000	0.000	0.000
261	A	1262	GLU	-1	-0.928	-0.957	11.397	-2.844	-2.844	0.000	0.000	0.000	0.000
262	A	1263	THR	0	-0.112	-0.055	11.240	-0.482	-0.482	0.000	0.000	0.000	0.000
263	A	1264	ILE	-1	-0.945	-0.964	9.600	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1002:GLU)