FMO DATABASE

FMODB ID: JRQL9

Calculation Name: 3U3Z-A-Xray549

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine | phosphoserine

Ligand 3-letter code: PTR | SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3U3Z

Chain ID: A

ChEMBL ID:

UniProt ID: P16104

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1973409.670504
FMO2-HF: Nuclear repulsion	1899569.458703
FMO2-HF: Total energy	-73840.211801
FMO2-MP2: Total energy	-74052.676743

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:646:PRO)

Summations of interaction energy for fragment #1(A:646:PRO)

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.
23.741	27.073	1.601	-1.713	-3.22	-0.015

Interaction energy analysis for fragmet #1(A:646:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.920

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	648	ARG	1	0.913	0.965	2.963	21.616	23.927	0.168	-1.148	-1.331	-0.008
4	A	649	THR	0	0.008	-0.013	4.537	4.272	4.397	-0.001	-0.009	-0.116	0.000
36	A	681	GLU	-1	-0.865	-0.957	4.782	-40.597	-40.464	-0.001	-0.005	-0.127	0.000
37	A	682	THR	0	0.005	0.013	2.431	-2.679	-1.920	1.436	-0.549	-1.646	-0.007
38	A	683	THR	0	-0.041	-0.014	5.124	0.941	0.945	-0.001	-0.002	0.000	0.000
5	A	650	LEU	0	0.004	0.012	6.905	1.801	1.801	0.000	0.000	0.000	0.000
6	A	651	VAL	0	0.017	0.011	10.655	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	652	MET	0	0.037	0.036	12.944	1.274	1.274	0.000	0.000	0.000	0.000
8	A	653	THR	0	0.009	0.004	16.553	0.303	0.303	0.000	0.000	0.000	0.000
9	A	654	SER	0	-0.016	-0.015	19.625	0.219	0.219	0.000	0.000	0.000	0.000
10	A	655	MET	0	0.003	0.030	19.272	0.709	0.709	0.000	0.000	0.000	0.000
11	A	656	PRO	0	0.013	0.017	22.658	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	657	SER	0	0.041	0.008	23.955	-0.409	-0.409	0.000	0.000	0.000	0.000
13	A	658	GLU	-1	-0.818	-0.907	23.839	-11.473	-11.473	0.000	0.000	0.000	0.000
14	A	659	LYS	1	0.877	0.945	23.241	11.109	11.109	0.000	0.000	0.000	0.000
15	A	660	GLN	0	-0.033	-0.041	19.775	-0.957	-0.957	0.000	0.000	0.000	0.000
16	A	661	ASN	0	-0.009	0.003	19.714	-1.004	-1.004	0.000	0.000	0.000	0.000
17	A	662	VAL	0	0.038	0.025	21.101	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	663	VAL	0	0.001	-0.008	16.054	-0.434	-0.434	0.000	0.000	0.000	0.000
19	A	664	ILE	0	-0.009	-0.011	16.204	-0.921	-0.921	0.000	0.000	0.000	0.000
20	A	665	GLN	0	0.015	0.008	17.004	-0.400	-0.400	0.000	0.000	0.000	0.000
21	A	666	VAL	0	-0.002	0.009	18.347	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	667	VAL	0	-0.014	-0.011	12.080	-0.545	-0.545	0.000	0.000	0.000	0.000
23	A	668	ASP	-1	-0.910	-0.951	14.634	-18.430	-18.430	0.000	0.000	0.000	0.000
24	A	669	LYS	1	0.947	0.985	16.337	13.500	13.500	0.000	0.000	0.000	0.000
25	A	670	LEU	0	-0.024	-0.012	16.527	0.164	0.164	0.000	0.000	0.000	0.000
26	A	671	LYS	1	0.857	0.934	12.473	17.674	17.674	0.000	0.000	0.000	0.000
27	A	672	GLY	0	0.011	0.011	10.447	0.162	0.162	0.000	0.000	0.000	0.000
28	A	673	PHE	0	-0.049	-0.028	8.170	-1.576	-1.576	0.000	0.000	0.000	0.000
29	A	674	SER	0	0.010	0.019	5.594	2.009	2.009	0.000	0.000	0.000	0.000
30	A	675	ILE	0	0.004	-0.005	7.620	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	676	ALA	0	0.005	0.003	8.124	-0.838	-0.838	0.000	0.000	0.000	0.000
32	A	677	PRO	0	-0.011	0.001	10.160	1.239	1.239	0.000	0.000	0.000	0.000
33	A	678	ASP	-1	-0.829	-0.913	12.050	-17.508	-17.508	0.000	0.000	0.000	0.000
34	A	679	VAL	0	-0.052	-0.020	10.901	-1.984	-1.984	0.000	0.000	0.000	0.000
35	A	680	CYS	0	-0.031	-0.006	7.081	-0.673	-0.673	0.000	0.000	0.000	0.000
39	A	684	THR	0	0.062	0.028	8.243	2.204	2.204	0.000	0.000	0.000	0.000
40	A	685	HIS	1	0.776	0.873	10.809	24.093	24.093	0.000	0.000	0.000	0.000
41	A	686	VAL	0	0.013	0.009	12.805	-0.930	-0.930	0.000	0.000	0.000	0.000
42	A	687	LEU	0	0.013	0.019	15.429	0.928	0.928	0.000	0.000	0.000	0.000
43	A	688	SER	0	0.013	-0.012	18.087	0.301	0.301	0.000	0.000	0.000	0.000
44	A	689	GLY	0	0.035	0.006	21.466	0.301	0.301	0.000	0.000	0.000	0.000
45	A	690	LYS	1	0.930	0.950	23.989	10.511	10.511	0.000	0.000	0.000	0.000
46	A	691	PRO	0	0.028	0.032	25.153	-0.285	-0.285	0.000	0.000	0.000	0.000
47	A	692	LEU	0	-0.011	-0.008	25.057	0.515	0.515	0.000	0.000	0.000	0.000
48	A	693	ARG	1	0.844	0.908	24.244	10.553	10.553	0.000	0.000	0.000	0.000
49	A	694	THR	0	0.013	-0.011	20.846	0.054	0.054	0.000	0.000	0.000	0.000
50	A	695	LEU	0	0.051	0.004	19.059	-0.154	-0.154	0.000	0.000	0.000	0.000
51	A	696	ASN	0	0.012	0.004	15.939	-0.766	-0.766	0.000	0.000	0.000	0.000
52	A	697	VAL	0	0.000	0.012	17.210	-0.693	-0.693	0.000	0.000	0.000	0.000
53	A	698	LEU	0	-0.019	-0.010	19.492	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	699	LEU	0	0.010	-0.004	14.731	0.099	0.099	0.000	0.000	0.000	0.000
55	A	700	GLY	0	0.026	0.008	15.091	-0.963	-0.963	0.000	0.000	0.000	0.000
56	A	701	ILE	0	-0.021	-0.011	16.165	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	702	ALA	0	-0.020	-0.019	17.218	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	703	ARG	1	0.889	0.938	10.628	24.408	24.408	0.000	0.000	0.000	0.000
59	A	704	GLY	0	0.044	0.035	13.652	-0.932	-0.932	0.000	0.000	0.000	0.000
60	A	705	CYS	0	-0.089	-0.038	11.829	-0.638	-0.638	0.000	0.000	0.000	0.000
61	A	706	TRP	0	0.048	0.030	14.455	1.391	1.391	0.000	0.000	0.000	0.000
62	A	707	VAL	0	-0.011	-0.009	16.476	-0.519	-0.519	0.000	0.000	0.000	0.000
63	A	708	LEU	0	-0.002	0.011	17.859	0.744	0.744	0.000	0.000	0.000	0.000
64	A	709	SER	0	-0.004	-0.011	20.600	-0.199	-0.199	0.000	0.000	0.000	0.000
65	A	710	TYR	0	0.013	-0.012	21.439	-0.323	-0.323	0.000	0.000	0.000	0.000
66	A	711	ASP	-1	-0.849	-0.934	22.435	-11.702	-11.702	0.000	0.000	0.000	0.000
67	A	712	TRP	0	-0.013	-0.004	14.921	-0.334	-0.334	0.000	0.000	0.000	0.000
68	A	713	VAL	0	-0.008	-0.004	18.350	-0.334	-0.334	0.000	0.000	0.000	0.000
69	A	714	LEU	0	-0.002	0.006	20.809	0.027	0.027	0.000	0.000	0.000	0.000
70	A	715	TRP	0	0.043	0.014	24.479	0.183	0.183	0.000	0.000	0.000	0.000
71	A	716	SER	0	-0.003	-0.014	19.862	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	717	LEU	0	-0.074	-0.036	21.948	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	718	GLU	-1	-0.947	-0.966	23.329	-10.345	-10.345	0.000	0.000	0.000	0.000
74	A	719	LEU	0	-0.021	-0.014	24.971	0.258	0.258	0.000	0.000	0.000	0.000
75	A	720	GLY	0	-0.018	0.008	23.623	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	721	HIS	0	-0.071	-0.049	20.000	-0.628	-0.628	0.000	0.000	0.000	0.000
77	A	722	TRP	0	-0.027	-0.034	14.154	0.420	0.420	0.000	0.000	0.000	0.000
78	A	723	ILE	0	0.015	0.027	18.404	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	724	SER	0	0.011	0.005	19.766	-0.804	-0.804	0.000	0.000	0.000	0.000
80	A	725	GLU	-1	-0.780	-0.888	16.463	-17.907	-17.907	0.000	0.000	0.000	0.000
81	A	726	GLU	-1	-0.843	-0.919	20.666	-12.444	-12.444	0.000	0.000	0.000	0.000
82	A	727	PRO	0	-0.021	-0.011	23.415	0.306	0.306	0.000	0.000	0.000	0.000
83	A	728	PHE	0	0.015	0.011	22.432	0.345	0.345	0.000	0.000	0.000	0.000
84	A	729	GLU	-1	-0.746	-0.866	20.772	-14.749	-14.749	0.000	0.000	0.000	0.000
85	A	730	LEU	0	-0.056	-0.021	22.408	0.686	0.686	0.000	0.000	0.000	0.000
86	A	731	SER	0	0.016	-0.016	24.972	0.044	0.044	0.000	0.000	0.000	0.000
87	A	732	HIS	0	-0.004	0.001	26.697	0.312	0.312	0.000	0.000	0.000	0.000
88	A	733	HIS	0	-0.028	-0.007	26.988	0.075	0.075	0.000	0.000	0.000	0.000
89	A	734	PHE	0	-0.046	-0.043	23.706	0.093	0.093	0.000	0.000	0.000	0.000
90	A	735	PRO	0	0.054	0.028	25.305	-0.446	-0.446	0.000	0.000	0.000	0.000
91	A	736	ALA	0	0.000	-0.003	23.685	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	737	ALA	0	-0.026	-0.002	21.118	-0.474	-0.474	0.000	0.000	0.000	0.000
93	A	738	PRO	0	0.053	0.034	20.835	-0.614	-0.614	0.000	0.000	0.000	0.000
94	A	739	LEU	0	-0.034	-0.012	22.414	-0.154	-0.154	0.000	0.000	0.000	0.000
95	A	740	CYS	0	-0.022	-0.018	18.716	0.144	0.144	0.000	0.000	0.000	0.000
96	A	741	ARG	1	0.768	0.886	17.347	13.906	13.906	0.000	0.000	0.000	0.000
97	A	742	SER	0	-0.032	-0.014	18.023	-0.670	-0.670	0.000	0.000	0.000	0.000
98	A	743	GLU	-1	-0.800	-0.887	19.940	-13.961	-13.961	0.000	0.000	0.000	0.000
99	A	744	CYS	0	-0.079	-0.031	13.511	-0.821	-0.821	0.000	0.000	0.000	0.000
100	A	745	HIS	0	-0.007	-0.018	14.551	-1.145	-1.145	0.000	0.000	0.000	0.000
101	A	746	LEU	0	-0.026	-0.001	16.548	0.113	0.113	0.000	0.000	0.000	0.000
102	A	747	SER	0	-0.076	-0.038	15.459	1.039	1.039	0.000	0.000	0.000	0.000
103	A	748	ALA	0	-0.004	0.004	15.729	-0.908	-0.908	0.000	0.000	0.000	0.000
104	A	749	GLY	0	0.003	0.007	14.700	-0.884	-0.884	0.000	0.000	0.000	0.000
105	A	750	PRO	0	-0.026	-0.022	10.834	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	751	TYR	0	0.010	-0.005	12.690	1.209	1.209	0.000	0.000	0.000	0.000
107	A	752	ARG	1	0.800	0.904	14.154	14.407	14.407	0.000	0.000	0.000	0.000
108	A	753	GLY	0	0.047	0.045	17.004	0.609	0.609	0.000	0.000	0.000	0.000
109	A	754	THR	0	0.037	-0.013	20.054	0.077	0.077	0.000	0.000	0.000	0.000
110	A	755	LEU	0	-0.052	0.003	23.563	0.484	0.484	0.000	0.000	0.000	0.000
111	A	756	PHE	0	-0.032	-0.038	24.110	0.557	0.557	0.000	0.000	0.000	0.000
112	A	757	ALA	0	0.010	0.011	25.128	0.134	0.134	0.000	0.000	0.000	0.000
113	A	758	ASP	-1	-0.909	-0.947	26.667	-10.055	-10.055	0.000	0.000	0.000	0.000
114	A	759	GLN	0	-0.058	-0.018	29.137	0.537	0.537	0.000	0.000	0.000	0.000
115	A	760	PRO	0	0.004	0.005	30.433	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	761	VAL	0	-0.032	-0.011	29.475	-0.298	-0.298	0.000	0.000	0.000	0.000
117	A	762	MET	0	0.025	0.012	28.084	0.286	0.286	0.000	0.000	0.000	0.000
118	A	763	PHE	0	-0.013	-0.008	29.181	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	764	VAL	0	0.019	0.007	25.487	0.153	0.153	0.000	0.000	0.000	0.000
120	A	765	SER	0	-0.010	-0.015	28.422	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	766	PRO	0	0.001	-0.021	27.839	-0.312	-0.312	0.000	0.000	0.000	0.000
122	A	767	ALA	0	-0.018	-0.008	28.494	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	768	SER	0	-0.048	-0.026	26.519	0.137	0.137	0.000	0.000	0.000	0.000
124	A	769	SER	0	-0.040	-0.006	27.665	-0.407	-0.407	0.000	0.000	0.000	0.000
125	A	770	PRO	0	0.013	-0.015	23.443	0.186	0.186	0.000	0.000	0.000	0.000
126	A	771	PRO	0	0.071	0.027	22.547	0.087	0.087	0.000	0.000	0.000	0.000
127	A	772	VAL	0	0.060	0.043	22.844	-0.608	-0.608	0.000	0.000	0.000	0.000
128	A	773	ALA	0	0.036	0.026	19.119	-0.207	-0.207	0.000	0.000	0.000	0.000
129	A	774	LYS	1	0.909	0.943	14.902	17.619	17.619	0.000	0.000	0.000	0.000
130	A	775	LEU	0	-0.019	-0.003	19.477	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	776	CYS	0	-0.018	-0.021	20.990	0.253	0.253	0.000	0.000	0.000	0.000
132	A	777	GLU	-1	-0.860	-0.919	13.630	-20.265	-20.265	0.000	0.000	0.000	0.000
133	A	778	LEU	0	0.002	-0.002	18.084	-0.235	-0.235	0.000	0.000	0.000	0.000
134	A	779	VAL	0	0.001	-0.003	19.985	0.077	0.077	0.000	0.000	0.000	0.000
135	A	780	HIS	0	0.000	0.008	15.998	0.866	0.866	0.000	0.000	0.000	0.000
136	A	781	LEU	0	-0.006	-0.001	13.764	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	782	CYS	0	-0.020	0.003	17.681	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	783	GLY	0	0.068	0.038	20.439	0.693	0.693	0.000	0.000	0.000	0.000
139	A	784	GLY	0	-0.017	-0.005	22.113	0.496	0.496	0.000	0.000	0.000	0.000
140	A	785	ARG	1	0.894	0.921	23.430	10.265	10.265	0.000	0.000	0.000	0.000
141	A	786	VAL	0	0.027	0.011	24.163	0.482	0.482	0.000	0.000	0.000	0.000
142	A	787	SER	0	-0.009	-0.011	25.490	-0.294	-0.294	0.000	0.000	0.000	0.000
143	A	788	GLN	0	0.023	0.001	24.074	0.069	0.069	0.000	0.000	0.000	0.000
144	A	789	VAL	0	-0.004	-0.010	27.942	0.328	0.328	0.000	0.000	0.000	0.000
145	A	790	PRO	0	0.019	-0.001	31.816	0.013	0.013	0.000	0.000	0.000	0.000
146	A	791	ARG	1	0.909	0.956	34.269	8.783	8.783	0.000	0.000	0.000	0.000
147	A	792	GLN	0	0.007	0.011	31.524	0.001	0.001	0.000	0.000	0.000	0.000
148	A	793	ALA	0	0.004	0.029	32.336	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	794	SER	0	0.020	0.008	33.957	0.237	0.237	0.000	0.000	0.000	0.000
150	A	795	ILE	0	-0.020	-0.001	32.104	0.200	0.200	0.000	0.000	0.000	0.000
151	A	796	VAL	0	-0.028	-0.013	32.649	-0.229	-0.229	0.000	0.000	0.000	0.000
152	A	797	ILE	0	0.000	0.007	28.461	0.154	0.154	0.000	0.000	0.000	0.000
153	A	798	GLY	0	0.062	0.031	30.866	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	799	PRO	0	-0.019	-0.013	32.161	0.233	0.233	0.000	0.000	0.000	0.000
155	A	800	TYR	0	-0.009	0.006	34.531	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	801	SER	0	0.041	0.018	36.869	0.107	0.107	0.000	0.000	0.000	0.000
157	A	802	GLY	0	0.018	0.023	38.879	0.169	0.169	0.000	0.000	0.000	0.000
158	A	803	LYS	1	0.948	0.956	40.295	6.792	6.792	0.000	0.000	0.000	0.000
159	A	804	LYS	1	0.886	0.969	39.627	7.579	7.579	0.000	0.000	0.000	0.000
160	A	805	LYS	1	0.930	0.956	40.572	7.799	7.799	0.000	0.000	0.000	0.000
161	A	806	ALA	0	0.074	0.027	42.470	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	807	THR	0	-0.016	-0.003	40.937	0.038	0.038	0.000	0.000	0.000	0.000
163	A	808	VAL	0	-0.054	-0.019	36.721	-0.186	-0.186	0.000	0.000	0.000	0.000
164	A	809	LYS	1	0.960	0.988	36.703	8.118	8.118	0.000	0.000	0.000	0.000
165	A	810	TYR	0	0.046	0.018	36.156	-0.198	-0.198	0.000	0.000	0.000	0.000
166	A	811	LEU	0	0.005	0.014	33.505	0.185	0.185	0.000	0.000	0.000	0.000
167	A	812	SER	0	0.027	0.011	33.492	-0.221	-0.221	0.000	0.000	0.000	0.000
168	A	813	GLU	-1	-0.741	-0.893	28.169	-9.933	-9.933	0.000	0.000	0.000	0.000
169	A	814	LYS	1	0.849	0.903	28.823	8.997	8.997	0.000	0.000	0.000	0.000
170	A	815	TRP	0	0.020	0.017	30.093	-0.212	-0.212	0.000	0.000	0.000	0.000
171	A	816	VAL	0	0.020	0.024	25.124	-0.119	-0.119	0.000	0.000	0.000	0.000
172	A	817	LEU	0	0.008	-0.004	24.511	-0.269	-0.269	0.000	0.000	0.000	0.000
173	A	818	ASP	-1	-0.736	-0.815	26.866	-10.082	-10.082	0.000	0.000	0.000	0.000
174	A	819	SER	0	0.032	-0.010	28.198	0.067	0.067	0.000	0.000	0.000	0.000
175	A	820	ILE	0	-0.012	-0.008	21.987	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	821	THR	0	-0.048	-0.040	24.628	-0.267	-0.267	0.000	0.000	0.000	0.000
177	A	822	GLN	0	-0.025	-0.024	26.350	0.169	0.169	0.000	0.000	0.000	0.000
178	A	823	HIS	1	0.828	0.917	22.414	13.109	13.109	0.000	0.000	0.000	0.000
179	A	824	LYS	1	0.992	1.002	26.748	9.424	9.424	0.000	0.000	0.000	0.000
180	A	825	VAL	0	0.014	0.008	29.473	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	826	CYS	0	-0.051	-0.007	31.172	0.309	0.309	0.000	0.000	0.000	0.000
182	A	827	ALA	0	0.060	0.032	33.754	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	828	PRO	0	-0.001	-0.012	35.359	0.028	0.028	0.000	0.000	0.000	0.000
184	A	829	GLU	-1	-0.859	-0.943	37.071	-7.829	-7.829	0.000	0.000	0.000	0.000
185	A	830	ASN	0	-0.029	-0.011	37.822	0.281	0.281	0.000	0.000	0.000	0.000
186	A	831	TYR	0	-0.101	-0.070	33.749	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	832	LEU	0	-0.009	0.007	36.766	-0.176	-0.176	0.000	0.000	0.000	0.000
188	A	833	LEU	0	-0.047	-0.014	35.061	0.041	0.041	0.000	0.000	0.000	0.000
189	A	834	SER	-1	-0.882	-0.947	38.827	-7.531	-7.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:646:PRO)