FMO DATABASE

FMODB ID: L6LQ9

Calculation Name: 2PB7-A-Xray549

Preferred Name: E3 ubiquitin-protein ligase UHRF1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PB7

Chain ID: A

ChEMBL ID: CHEMBL2424510

UniProt ID: Q96T88

Base Structure: X-ray

Registration Date: 2025-10-12

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2357024.632789
FMO2-HF: Nuclear repulsion	2276393.509019
FMO2-HF: Total energy	-80631.12377
FMO2-MP2: Total energy	-80868.067208

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:409:GLU)

Summations of interaction energy for fragment #1(A:409: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.
-93.546	-89.19	15.805	-9.797	-10.36	0.071

Interaction energy analysis for fragmet #1(A:409:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.008

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	411	THR	0	0.027	0.002	2.672	9.176	11.516	0.760	-1.213	-1.887	-0.012
4	A	412	ILE	0	0.021	0.021	4.825	1.860	2.005	-0.001	-0.010	-0.134	0.000
7	A	415	SER	0	0.018	-0.011	3.336	-5.278	-4.188	0.032	-0.516	-0.606	0.004
8	A	416	ASN	0	-0.048	-0.022	5.124	-1.022	-1.007	-0.001	-0.002	-0.011	0.000
29	A	437	SER	0	-0.037	-0.023	4.772	-0.112	0.071	-0.001	-0.012	-0.168	0.000
30	A	438	GLU	-1	-0.961	-0.999	2.388	-31.770	-30.311	0.757	-0.862	-1.354	-0.008
31	A	439	SER	0	0.020	0.004	3.772	-0.702	-0.726	0.000	-0.008	0.033	0.000
35	A	443	ARG	1	0.831	0.920	1.788	-48.410	-49.262	14.259	-7.174	-6.233	0.087
5	A	413	VAL	0	0.011	0.010	6.704	0.451	0.451	0.000	0.000	0.000	0.000
6	A	414	PRO	0	0.033	0.023	5.891	2.476	2.476	0.000	0.000	0.000	0.000
9	A	417	HIS	0	0.023	0.013	8.349	-1.177	-1.177	0.000	0.000	0.000	0.000
10	A	418	TYR	0	0.003	-0.020	10.319	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	419	GLY	0	0.050	0.031	13.748	-0.307	-0.307	0.000	0.000	0.000	0.000
12	A	420	PRO	0	0.032	0.007	13.592	0.329	0.329	0.000	0.000	0.000	0.000
13	A	421	ILE	0	-0.003	0.016	8.584	0.629	0.629	0.000	0.000	0.000	0.000
14	A	422	PRO	0	0.005	-0.007	11.010	-0.437	-0.437	0.000	0.000	0.000	0.000
15	A	423	GLY	0	0.042	0.021	12.612	-0.589	-0.589	0.000	0.000	0.000	0.000
16	A	424	ILE	0	-0.073	-0.028	10.922	-0.473	-0.473	0.000	0.000	0.000	0.000
17	A	425	PRO	0	0.043	0.040	14.377	0.446	0.446	0.000	0.000	0.000	0.000
18	A	426	VAL	0	-0.042	-0.021	17.379	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	427	GLY	0	-0.031	-0.029	19.322	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	428	THR	0	-0.051	-0.024	14.086	-0.208	-0.208	0.000	0.000	0.000	0.000
21	A	429	MET	0	-0.023	-0.017	16.495	0.252	0.252	0.000	0.000	0.000	0.000
22	A	430	TRP	0	0.047	0.021	11.139	0.090	0.090	0.000	0.000	0.000	0.000
23	A	431	ARG	1	0.954	0.987	14.161	2.769	2.769	0.000	0.000	0.000	0.000
24	A	432	PHE	0	-0.035	-0.020	12.096	0.636	0.636	0.000	0.000	0.000	0.000
25	A	433	ARG	1	0.840	0.896	11.075	-0.592	-0.592	0.000	0.000	0.000	0.000
26	A	434	VAL	0	0.053	0.036	6.573	0.489	0.489	0.000	0.000	0.000	0.000
27	A	435	GLN	0	0.077	0.016	6.405	-1.985	-1.985	0.000	0.000	0.000	0.000
28	A	436	VAL	0	-0.011	0.009	7.688	-0.544	-0.544	0.000	0.000	0.000	0.000
32	A	440	GLY	0	-0.023	-0.031	4.851	2.235	2.235	0.000	0.000	0.000	0.000
33	A	441	VAL	0	-0.016	0.003	5.682	3.146	3.146	0.000	0.000	0.000	0.000
34	A	442	HIS	0	-0.019	0.002	8.359	1.614	1.614	0.000	0.000	0.000	0.000
36	A	444	PRO	0	-0.005	0.022	6.107	-1.368	-1.368	0.000	0.000	0.000	0.000
37	A	445	HIS	0	0.096	0.048	5.414	-0.479	-0.479	0.000	0.000	0.000	0.000
38	A	446	VAL	0	0.020	0.015	9.935	-0.413	-0.413	0.000	0.000	0.000	0.000
39	A	447	ALA	0	0.030	0.014	12.894	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	448	GLY	0	0.062	0.030	13.651	0.028	0.028	0.000	0.000	0.000	0.000
41	A	449	ILE	0	0.007	-0.004	14.688	-0.151	-0.151	0.000	0.000	0.000	0.000
42	A	450	HIS	0	-0.025	-0.013	6.977	-0.940	-0.940	0.000	0.000	0.000	0.000
43	A	451	GLY	0	0.044	0.007	11.436	-0.535	-0.535	0.000	0.000	0.000	0.000
44	A	452	ARG	1	0.906	0.966	7.661	-10.627	-10.627	0.000	0.000	0.000	0.000
45	A	453	SER	0	0.019	0.012	13.979	-0.233	-0.233	0.000	0.000	0.000	0.000
46	A	454	ASN	0	-0.006	-0.006	15.338	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	455	ASP	-1	-0.791	-0.859	13.652	5.124	5.124	0.000	0.000	0.000	0.000
48	A	456	GLY	0	0.064	0.044	15.390	-0.533	-0.533	0.000	0.000	0.000	0.000
49	A	457	ALA	0	-0.005	-0.006	14.195	0.681	0.681	0.000	0.000	0.000	0.000
50	A	458	TYR	0	-0.044	-0.033	10.160	0.331	0.331	0.000	0.000	0.000	0.000
51	A	459	SER	0	-0.016	-0.028	11.075	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	460	LEU	0	-0.029	-0.010	13.391	0.371	0.371	0.000	0.000	0.000	0.000
53	A	461	VAL	0	-0.007	-0.005	13.554	-0.391	-0.391	0.000	0.000	0.000	0.000
54	A	462	LEU	0	0.015	0.011	16.502	0.060	0.060	0.000	0.000	0.000	0.000
55	A	463	ALA	0	0.000	-0.006	18.563	-0.220	-0.220	0.000	0.000	0.000	0.000
56	A	464	GLY	0	-0.010	0.002	20.624	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	465	GLY	0	-0.012	0.000	24.195	0.055	0.055	0.000	0.000	0.000	0.000
58	A	466	TYR	0	-0.036	-0.033	23.174	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	467	GLU	-1	-0.823	-0.934	28.358	0.604	0.604	0.000	0.000	0.000	0.000
60	A	468	ASP	-1	-0.815	-0.878	31.981	0.385	0.385	0.000	0.000	0.000	0.000
61	A	469	ASP	-1	-0.808	-0.877	26.447	0.665	0.665	0.000	0.000	0.000	0.000
62	A	470	VAL	0	-0.022	-0.014	29.295	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	471	ASP	-1	-0.749	-0.827	25.635	0.124	0.124	0.000	0.000	0.000	0.000
64	A	472	HIS	0	0.030	0.008	28.515	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	473	GLY	0	0.024	0.021	26.496	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	474	ASN	0	-0.005	-0.010	25.858	0.032	0.032	0.000	0.000	0.000	0.000
67	A	475	PHE	0	-0.015	-0.010	26.983	0.083	0.083	0.000	0.000	0.000	0.000
68	A	476	PHE	0	0.006	0.006	21.236	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	477	THR	0	0.032	0.034	27.080	0.077	0.077	0.000	0.000	0.000	0.000
70	A	478	TYR	0	-0.030	-0.021	19.311	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	479	THR	0	0.058	0.016	25.144	0.065	0.065	0.000	0.000	0.000	0.000
72	A	480	GLY	0	-0.023	0.001	22.905	0.099	0.099	0.000	0.000	0.000	0.000
73	A	481	SER	0	-0.082	-0.057	20.239	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	482	GLY	0	0.012	-0.002	22.302	0.075	0.075	0.000	0.000	0.000	0.000
75	A	483	GLY	0	0.110	0.041	23.988	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	484	ARG	0	0.047	0.050	23.787	0.149	0.149	0.000	0.000	0.000	0.000
77	A	485	ASP	-1	-0.790	-0.877	27.292	0.798	0.798	0.000	0.000	0.000	0.000
78	A	486	LEU	0	0.013	0.004	26.462	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	487	SER	0	-0.041	-0.023	25.143	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	488	GLY	0	0.019	0.015	26.092	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	489	ASN	0	-0.037	-0.037	24.897	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	490	LYS	1	0.978	0.994	27.785	-0.347	-0.347	0.000	0.000	0.000	0.000
83	A	491	ARG	1	0.848	0.894	30.327	-0.707	-0.707	0.000	0.000	0.000	0.000
84	A	492	THR	0	-0.053	-0.026	25.303	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	493	ALA	0	-0.026	-0.015	27.511	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	494	GLU	-1	-0.870	-0.937	30.048	0.397	0.397	0.000	0.000	0.000	0.000
87	A	495	GLN	0	-0.081	-0.044	29.777	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	496	SER	0	0.003	-0.010	30.984	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	497	CYS	0	-0.060	0.011	30.280	0.037	0.037	0.000	0.000	0.000	0.000
90	A	498	ASP	-1	-0.769	-0.871	30.783	0.820	0.820	0.000	0.000	0.000	0.000
91	A	499	GLN	0	-0.056	-0.020	25.767	0.110	0.110	0.000	0.000	0.000	0.000
92	A	500	LYS	0	-0.020	-0.016	25.784	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	501	LEU	0	0.033	0.037	24.323	0.136	0.136	0.000	0.000	0.000	0.000
94	A	502	THR	0	-0.017	-0.044	22.108	0.116	0.116	0.000	0.000	0.000	0.000
95	A	503	ASN	0	0.000	-0.017	17.534	0.113	0.113	0.000	0.000	0.000	0.000
96	A	504	THR	0	0.063	0.017	14.780	0.135	0.135	0.000	0.000	0.000	0.000
97	A	505	ASN	0	0.047	0.049	17.321	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	506	ARG	1	0.892	0.953	20.199	-2.110	-2.110	0.000	0.000	0.000	0.000
99	A	507	ALA	0	-0.046	-0.011	15.739	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	508	LEU	0	0.030	0.007	17.833	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	509	ALA	0	0.031	0.017	19.610	-0.165	-0.165	0.000	0.000	0.000	0.000
102	A	510	LEU	0	-0.038	-0.010	19.064	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	511	ASN	0	-0.053	-0.026	17.043	0.235	0.235	0.000	0.000	0.000	0.000
104	A	512	CYS	0	-0.073	-0.013	20.985	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	513	PHE	0	0.019	0.011	24.788	0.055	0.055	0.000	0.000	0.000	0.000
106	A	514	ALA	0	-0.014	-0.026	26.943	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	515	PRO	0	-0.005	-0.003	27.617	0.110	0.110	0.000	0.000	0.000	0.000
108	A	516	ILE	0	-0.036	-0.013	23.677	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	517	ASN	0	0.043	0.020	27.629	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	518	ASP	-1	-0.889	-0.960	28.123	1.376	1.376	0.000	0.000	0.000	0.000
111	A	519	GLN	0	-0.053	-0.030	29.883	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	520	GLU	-1	-0.933	-0.974	33.315	0.766	0.766	0.000	0.000	0.000	0.000
113	A	521	GLY	0	-0.015	-0.004	29.874	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	522	ALA	0	-0.038	-0.017	29.441	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	523	GLU	-1	-0.828	-0.920	30.110	0.710	0.710	0.000	0.000	0.000	0.000
116	A	524	ALA	0	-0.032	0.003	28.454	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	525	LYS	1	0.949	0.957	30.537	-0.714	-0.714	0.000	0.000	0.000	0.000
118	A	526	ASP	-1	-0.817	-0.886	30.401	0.861	0.861	0.000	0.000	0.000	0.000
119	A	527	TRP	0	0.047	-0.001	27.062	0.083	0.083	0.000	0.000	0.000	0.000
120	A	528	ARG	1	0.865	0.923	26.336	-0.540	-0.540	0.000	0.000	0.000	0.000
121	A	529	SER	0	-0.005	-0.011	25.468	0.078	0.078	0.000	0.000	0.000	0.000
122	A	530	GLY	0	-0.017	0.014	23.865	0.127	0.127	0.000	0.000	0.000	0.000
123	A	531	LYS	1	0.838	0.911	17.267	-3.240	-3.240	0.000	0.000	0.000	0.000
124	A	532	PRO	0	-0.030	-0.015	16.961	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	533	VAL	0	0.002	0.004	16.058	0.387	0.387	0.000	0.000	0.000	0.000
126	A	534	ARG	1	0.767	0.868	9.820	-4.039	-4.039	0.000	0.000	0.000	0.000
127	A	535	VAL	0	0.000	0.003	15.155	0.196	0.196	0.000	0.000	0.000	0.000
128	A	536	VAL	0	-0.002	-0.002	13.114	-0.313	-0.313	0.000	0.000	0.000	0.000
129	A	537	ARG	1	0.737	0.837	16.583	0.190	0.190	0.000	0.000	0.000	0.000
130	A	538	ASN	0	0.005	-0.030	16.811	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	539	VAL	0	0.048	0.038	19.211	0.174	0.174	0.000	0.000	0.000	0.000
132	A	540	LYS	1	0.875	0.944	21.431	0.139	0.139	0.000	0.000	0.000	0.000
133	A	541	GLY	0	-0.012	-0.019	22.700	0.122	0.122	0.000	0.000	0.000	0.000
134	A	542	GLY	0	0.014	-0.002	24.308	0.067	0.067	0.000	0.000	0.000	0.000
135	A	543	LYS	1	0.912	0.958	27.115	0.186	0.186	0.000	0.000	0.000	0.000
136	A	544	ASN	0	-0.044	-0.026	28.316	0.008	0.008	0.000	0.000	0.000	0.000
137	A	545	SER	0	0.002	-0.024	26.335	0.035	0.035	0.000	0.000	0.000	0.000
138	A	546	LYS	1	0.944	0.977	28.564	0.030	0.030	0.000	0.000	0.000	0.000
139	A	547	TYR	0	-0.004	0.015	26.009	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	548	ALA	0	0.004	0.015	23.231	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	549	PRO	0	-0.066	-0.015	19.718	0.008	0.008	0.000	0.000	0.000	0.000
142	A	550	ALA	0	0.041	0.002	22.989	0.018	0.018	0.000	0.000	0.000	0.000
143	A	551	GLU	-1	-0.812	-0.904	20.291	-1.957	-1.957	0.000	0.000	0.000	0.000
144	A	552	GLY	0	-0.010	0.005	17.993	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	553	ASN	0	-0.070	-0.040	14.488	0.697	0.697	0.000	0.000	0.000	0.000
146	A	554	ARG	1	0.836	0.894	16.606	0.440	0.440	0.000	0.000	0.000	0.000
147	A	555	TYR	0	0.021	0.026	14.515	0.442	0.442	0.000	0.000	0.000	0.000
148	A	556	ASP	-1	-0.726	-0.841	16.536	-0.543	-0.543	0.000	0.000	0.000	0.000
149	A	557	GLY	0	0.036	0.019	18.240	0.026	0.026	0.000	0.000	0.000	0.000
150	A	558	ILE	0	-0.040	-0.029	16.362	0.216	0.216	0.000	0.000	0.000	0.000
151	A	559	TYR	0	-0.036	-0.043	19.585	-0.220	-0.220	0.000	0.000	0.000	0.000
152	A	560	LYS	1	0.806	0.894	20.758	-0.981	-0.981	0.000	0.000	0.000	0.000
153	A	561	VAL	0	0.027	0.009	21.654	-0.139	-0.139	0.000	0.000	0.000	0.000
154	A	562	VAL	0	-0.020	-0.005	24.385	0.005	0.005	0.000	0.000	0.000	0.000
155	A	563	LYS	1	0.877	0.916	27.975	-0.693	-0.693	0.000	0.000	0.000	0.000
156	A	564	TYR	0	0.005	0.007	25.894	0.050	0.050	0.000	0.000	0.000	0.000
157	A	565	TRP	0	-0.018	-0.016	27.992	0.022	0.022	0.000	0.000	0.000	0.000
158	A	566	PRO	0	0.011	0.028	29.878	0.024	0.024	0.000	0.000	0.000	0.000
159	A	567	GLU	-1	-0.809	-0.892	31.709	0.567	0.567	0.000	0.000	0.000	0.000
160	A	568	LYS	1	0.914	0.956	33.272	-0.505	-0.505	0.000	0.000	0.000	0.000
161	A	569	GLY	0	0.117	0.074	32.748	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	570	LYS	1	0.853	0.913	32.374	-0.403	-0.403	0.000	0.000	0.000	0.000
163	A	571	SER	0	-0.051	-0.019	32.668	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	572	GLY	0	-0.021	0.001	35.495	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	573	PHE	0	-0.027	-0.016	33.244	0.012	0.012	0.000	0.000	0.000	0.000
166	A	574	LEU	0	-0.016	-0.005	30.366	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	575	VAL	0	-0.010	-0.001	28.781	0.070	0.070	0.000	0.000	0.000	0.000
168	A	576	TRP	0	0.016	-0.004	25.865	0.031	0.031	0.000	0.000	0.000	0.000
169	A	577	ARG	1	0.756	0.850	26.959	-0.619	-0.619	0.000	0.000	0.000	0.000
170	A	578	TYR	0	-0.022	-0.039	23.090	0.080	0.080	0.000	0.000	0.000	0.000
171	A	579	LEU	0	-0.007	0.006	26.355	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	580	LEU	0	-0.014	-0.004	21.249	0.099	0.099	0.000	0.000	0.000	0.000
173	A	581	ARG	1	0.924	0.959	25.242	-0.734	-0.734	0.000	0.000	0.000	0.000
174	A	582	ARG	1	0.799	0.898	22.206	0.031	0.031	0.000	0.000	0.000	0.000
175	A	583	ASP	-1	-0.836	-0.906	23.643	0.754	0.754	0.000	0.000	0.000	0.000
176	A	584	ASP	-1	-0.791	-0.891	20.592	0.311	0.311	0.000	0.000	0.000	0.000
177	A	585	ASP	-1	-0.880	-0.930	23.751	0.255	0.255	0.000	0.000	0.000	0.000
178	A	586	GLU	-1	-0.912	-0.951	20.001	-0.597	-0.597	0.000	0.000	0.000	0.000
179	A	587	PRO	0	-0.011	-0.011	24.494	0.045	0.045	0.000	0.000	0.000	0.000
180	A	588	GLY	0	0.069	0.048	24.505	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	589	PRO	0	0.017	0.010	21.935	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	590	TRP	0	-0.003	0.005	23.732	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	591	THR	0	-0.033	-0.035	28.273	0.004	0.004	0.000	0.000	0.000	0.000
184	A	592	LYS	1	0.854	0.903	29.940	0.415	0.415	0.000	0.000	0.000	0.000
185	A	593	GLU	-1	-0.872	-0.947	30.309	-0.279	-0.279	0.000	0.000	0.000	0.000
186	A	594	GLY	0	0.025	0.024	26.451	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	595	LYS	1	0.892	0.950	26.240	0.374	0.374	0.000	0.000	0.000	0.000
188	A	596	ASP	-1	-0.844	-0.903	28.110	-0.634	-0.634	0.000	0.000	0.000	0.000
189	A	597	ARG	1	0.938	0.968	24.520	0.382	0.382	0.000	0.000	0.000	0.000
190	A	598	ILE	0	0.040	0.021	22.475	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	599	LYS	1	0.945	0.976	24.253	0.712	0.712	0.000	0.000	0.000	0.000
192	A	600	LYS	1	0.907	0.941	26.738	0.572	0.572	0.000	0.000	0.000	0.000
193	A	601	LEU	0	-0.010	0.002	21.729	0.004	0.004	0.000	0.000	0.000	0.000
194	A	602	GLY	0	0.014	0.022	21.973	-0.162	-0.162	0.000	0.000	0.000	0.000
195	A	603	LEU	0	-0.049	-0.019	18.141	-0.195	-0.195	0.000	0.000	0.000	0.000
196	A	604	THR	0	0.002	-0.007	19.206	0.113	0.113	0.000	0.000	0.000	0.000
197	A	605	MET	0	-0.052	-0.017	17.725	-0.304	-0.304	0.000	0.000	0.000	0.000
198	A	606	GLN	0	0.052	0.039	12.150	-0.794	-0.794	0.000	0.000	0.000	0.000
199	A	607	TYR	0	-0.009	-0.018	14.276	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	608	PRO	0	-0.049	-0.035	10.655	-0.422	-0.422	0.000	0.000	0.000	0.000
201	A	609	GLU	-1	-0.828	-0.905	10.809	-4.577	-4.577	0.000	0.000	0.000	0.000
202	A	610	GLY	0	0.031	0.013	12.655	-0.234	-0.234	0.000	0.000	0.000	0.000
203	A	611	TYR	0	-0.049	-0.048	14.801	0.484	0.484	0.000	0.000	0.000	0.000
204	A	612	LEU	0	-0.064	-0.025	16.543	0.305	0.305	0.000	0.000	0.000	0.000
205	A	613	GLU	-1	-0.978	-0.977	18.866	-3.141	-3.141	0.000	0.000	0.000	0.000
206	A	614	ALA	0	-0.049	-0.035	19.460	0.245	0.245	0.000	0.000	0.000	0.000
207	A	615	LEU	-1	-0.959	-0.960	21.184	-2.187	-2.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:409:GLU)