FMO DATABASE

FMODB ID: G7NV1

Calculation Name: 6SUB-A-Xray547

Preferred Name: Receptor-type tyrosine-protein phosphatase U

Target Type: SINGLE PROTEIN

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SUB

Chain ID: A

ChEMBL ID: CHEMBL1961785

UniProt ID: Q92729

Base Structure: X-ray

Registration Date: 2025-10-06

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3481305.426034
FMO2-HF: Nuclear repulsion	3376806.24605
FMO2-HF: Total energy	-104499.179985
FMO2-MP2: Total energy	-104796.172085

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:872:PRO)

Summations of interaction energy for fragment #1(A:872: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.
-142.041	-136.48	0.316	-2.71	-3.167	-0.02

Interaction energy analysis for fragmet #1(A:872:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.892

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	874	VAL	0	0.005	0.015	3.768	-0.204	1.080	-0.006	-0.478	-0.800	0.000
219	A	1112	ASP	-1	-0.823	-0.904	3.110	-89.881	-87.061	0.095	-1.696	-1.218	-0.015
221	A	1114	TYR	0	0.014	0.025	4.065	1.299	1.558	-0.001	-0.024	-0.234	0.000
222	A	1115	ASN	0	-0.026	-0.049	2.526	10.973	12.171	0.228	-0.512	-0.915	-0.005
4	A	875	ARG	1	0.895	0.928	6.014	28.532	28.532	0.000	0.000	0.000	0.000
5	A	876	VAL	0	0.065	0.020	8.921	0.300	0.300	0.000	0.000	0.000	0.000
6	A	877	ALA	0	-0.031	-0.017	12.292	0.861	0.861	0.000	0.000	0.000	0.000
7	A	878	ASP	-1	-0.826	-0.901	9.160	-25.401	-25.401	0.000	0.000	0.000	0.000
8	A	879	LEU	0	0.000	0.015	10.086	-0.876	-0.876	0.000	0.000	0.000	0.000
9	A	880	LEU	0	0.042	0.017	11.717	0.021	0.021	0.000	0.000	0.000	0.000
10	A	881	GLN	0	-0.047	-0.022	11.786	1.291	1.291	0.000	0.000	0.000	0.000
11	A	882	HIS	0	0.032	0.014	6.270	0.705	0.705	0.000	0.000	0.000	0.000
12	A	883	ILE	0	-0.001	-0.006	10.452	0.341	0.341	0.000	0.000	0.000	0.000
13	A	884	ASN	0	-0.008	-0.012	13.335	1.030	1.030	0.000	0.000	0.000	0.000
14	A	885	GLN	0	-0.006	-0.008	10.377	-0.786	-0.786	0.000	0.000	0.000	0.000
15	A	886	MET	0	-0.037	0.017	8.518	0.958	0.958	0.000	0.000	0.000	0.000
16	A	887	LYS	1	0.864	0.929	12.646	18.291	18.291	0.000	0.000	0.000	0.000
17	A	888	THR	0	-0.077	-0.039	14.908	1.401	1.401	0.000	0.000	0.000	0.000
18	A	889	ALA	0	-0.024	-0.027	16.962	-0.377	-0.377	0.000	0.000	0.000	0.000
19	A	890	GLU	-1	-0.918	-0.958	19.147	-13.358	-13.358	0.000	0.000	0.000	0.000
20	A	891	GLY	0	0.006	0.019	17.028	0.088	0.088	0.000	0.000	0.000	0.000
21	A	892	TYR	0	-0.012	-0.005	14.104	-1.333	-1.333	0.000	0.000	0.000	0.000
22	A	893	GLY	0	0.035	0.014	12.095	-0.747	-0.747	0.000	0.000	0.000	0.000
23	A	894	PHE	0	0.011	-0.021	10.958	-1.851	-1.851	0.000	0.000	0.000	0.000
24	A	895	LYS	1	0.877	0.947	13.011	15.314	15.314	0.000	0.000	0.000	0.000
25	A	896	GLN	0	0.001	0.002	9.990	-1.495	-1.495	0.000	0.000	0.000	0.000
26	A	897	GLU	-1	-0.832	-0.894	6.656	-41.112	-41.112	0.000	0.000	0.000	0.000
27	A	898	TYR	0	-0.037	-0.037	10.149	-0.502	-0.502	0.000	0.000	0.000	0.000
28	A	899	GLU	-1	-0.839	-0.923	13.040	-16.456	-16.456	0.000	0.000	0.000	0.000
29	A	900	SER	0	-0.071	-0.033	9.729	-0.659	-0.659	0.000	0.000	0.000	0.000
30	A	901	PHE	0	-0.072	-0.043	9.049	-1.450	-1.450	0.000	0.000	0.000	0.000
31	A	902	PHE	0	-0.148	-0.066	13.243	1.064	1.064	0.000	0.000	0.000	0.000
32	A	903	GLU	-2	-1.882	-1.919	15.361	-32.350	-32.350	0.000	0.000	0.000	0.000
33	A	926	ASP	-1	-0.828	-0.927	24.412	-12.759	-12.759	0.000	0.000	0.000	0.000
34	A	927	ARG	1	0.931	0.965	20.503	14.859	14.859	0.000	0.000	0.000	0.000
35	A	928	HIS	0	0.035	0.007	18.868	0.396	0.396	0.000	0.000	0.000	0.000
36	A	929	ARG	1	0.857	0.945	23.502	10.084	10.084	0.000	0.000	0.000	0.000
37	A	930	VAL	0	-0.008	-0.006	26.660	0.141	0.141	0.000	0.000	0.000	0.000
38	A	931	LYS	1	0.924	0.961	28.825	10.849	10.849	0.000	0.000	0.000	0.000
39	A	932	LEU	0	0.022	0.032	32.078	0.081	0.081	0.000	0.000	0.000	0.000
40	A	933	HIS	0	0.019	0.014	35.362	0.090	0.090	0.000	0.000	0.000	0.000
41	A	934	PRO	0	0.029	0.021	38.527	0.023	0.023	0.000	0.000	0.000	0.000
42	A	935	MET	0	-0.048	-0.031	40.823	0.037	0.037	0.000	0.000	0.000	0.000
43	A	936	LEU	0	-0.017	-0.010	44.119	0.029	0.029	0.000	0.000	0.000	0.000
44	A	937	GLY	0	0.029	0.011	46.762	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	938	ASP	-1	-0.900	-0.942	45.771	-6.630	-6.630	0.000	0.000	0.000	0.000
46	A	939	PRO	0	-0.044	-0.036	45.270	-0.162	-0.162	0.000	0.000	0.000	0.000
47	A	940	SER	0	-0.034	-0.012	43.514	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	941	ALA	0	-0.011	0.008	42.264	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	942	ASP	-1	-0.923	-0.947	37.158	-8.461	-8.461	0.000	0.000	0.000	0.000
50	A	943	TYR	0	0.019	-0.006	35.972	0.111	0.111	0.000	0.000	0.000	0.000
51	A	944	ILE	0	-0.005	-0.013	32.157	-0.245	-0.245	0.000	0.000	0.000	0.000
52	A	945	ASN	0	-0.043	-0.008	26.909	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	946	ALA	0	-0.006	-0.006	27.247	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	947	ASN	0	-0.003	-0.003	22.749	0.387	0.387	0.000	0.000	0.000	0.000
55	A	948	TYR	0	-0.021	-0.031	22.695	-0.180	-0.180	0.000	0.000	0.000	0.000
56	A	949	ILE	0	-0.062	-0.033	17.070	-0.540	-0.540	0.000	0.000	0.000	0.000
57	A	950	ASP	-1	-0.789	-0.867	15.901	-16.460	-16.460	0.000	0.000	0.000	0.000
58	A	951	GLY	0	-0.008	-0.025	16.578	-0.512	-0.512	0.000	0.000	0.000	0.000
59	A	952	TYR	0	-0.091	-0.073	11.810	0.494	0.494	0.000	0.000	0.000	0.000
60	A	953	HIS	0	0.035	0.019	15.723	0.053	0.053	0.000	0.000	0.000	0.000
61	A	954	ARG	1	0.786	0.879	18.885	13.428	13.428	0.000	0.000	0.000	0.000
62	A	955	SER	0	0.044	0.017	19.051	-0.431	-0.431	0.000	0.000	0.000	0.000
63	A	956	ASN	0	-0.053	-0.045	20.148	0.161	0.161	0.000	0.000	0.000	0.000
64	A	957	HIS	0	0.024	0.052	19.470	1.037	1.037	0.000	0.000	0.000	0.000
65	A	958	PHE	0	0.033	0.011	19.306	0.645	0.645	0.000	0.000	0.000	0.000
66	A	959	ILE	0	0.010	0.005	22.875	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	960	ALA	0	-0.014	0.010	22.125	0.226	0.226	0.000	0.000	0.000	0.000
68	A	961	THR	0	-0.008	-0.030	24.226	0.240	0.240	0.000	0.000	0.000	0.000
69	A	962	GLN	0	-0.046	-0.036	27.032	-0.583	-0.583	0.000	0.000	0.000	0.000
70	A	963	GLY	0	0.064	0.020	29.563	0.166	0.166	0.000	0.000	0.000	0.000
71	A	964	PRO	0	-0.046	-0.001	32.622	0.093	0.093	0.000	0.000	0.000	0.000
72	A	965	LYS	1	0.946	0.977	35.161	8.987	8.987	0.000	0.000	0.000	0.000
73	A	966	PRO	0	0.036	-0.006	38.038	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	967	GLU	-1	-0.790	-0.899	39.121	-8.043	-8.043	0.000	0.000	0.000	0.000
75	A	968	MET	0	-0.023	0.004	35.928	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	969	VAL	0	-0.042	-0.010	37.322	-0.203	-0.203	0.000	0.000	0.000	0.000
77	A	970	TYR	0	-0.028	-0.043	39.057	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	971	ASP	-1	-0.701	-0.865	36.281	-8.395	-8.395	0.000	0.000	0.000	0.000
79	A	972	PHE	0	-0.009	-0.007	31.616	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	973	TRP	0	-0.001	-0.020	35.121	-0.236	-0.236	0.000	0.000	0.000	0.000
81	A	974	ARG	1	0.769	0.879	37.706	8.097	8.097	0.000	0.000	0.000	0.000
82	A	975	MET	0	0.005	0.018	30.516	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	976	VAL	0	-0.013	-0.015	32.936	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	977	TRP	0	-0.017	-0.012	34.346	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	978	GLN	0	-0.086	-0.061	33.144	0.296	0.296	0.000	0.000	0.000	0.000
86	A	979	GLU	-1	-0.810	-0.889	29.753	-10.421	-10.421	0.000	0.000	0.000	0.000
87	A	980	HIS	0	-0.006	-0.005	31.779	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	981	CYS	0	-0.095	-0.019	29.694	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	982	SER	0	0.086	0.027	32.001	0.202	0.202	0.000	0.000	0.000	0.000
90	A	983	SER	0	-0.030	-0.035	29.278	0.338	0.338	0.000	0.000	0.000	0.000
91	A	984	ILE	0	0.021	0.013	29.552	-0.287	-0.287	0.000	0.000	0.000	0.000
92	A	985	VAL	0	-0.004	0.001	25.660	0.130	0.130	0.000	0.000	0.000	0.000
93	A	986	MET	0	-0.045	-0.009	28.441	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	987	ILE	0	-0.003	-0.006	24.258	0.152	0.152	0.000	0.000	0.000	0.000
95	A	988	THR	0	0.005	-0.024	28.288	-0.275	-0.275	0.000	0.000	0.000	0.000
96	A	989	LYS	1	0.884	0.962	31.109	9.737	9.737	0.000	0.000	0.000	0.000
97	A	990	LEU	0	0.022	0.016	34.697	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	991	VAL	0	0.004	-0.006	37.399	0.037	0.037	0.000	0.000	0.000	0.000
99	A	992	GLU	-1	-0.759	-0.850	31.767	-10.301	-10.301	0.000	0.000	0.000	0.000
100	A	993	VAL	0	0.042	0.009	35.206	0.038	0.038	0.000	0.000	0.000	0.000
101	A	994	GLY	0	0.026	0.019	38.000	0.109	0.109	0.000	0.000	0.000	0.000
102	A	995	ARG	1	0.910	0.959	36.762	8.589	8.589	0.000	0.000	0.000	0.000
103	A	996	VAL	0	0.039	0.015	37.676	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	997	LYS	1	0.878	0.959	32.392	9.551	9.551	0.000	0.000	0.000	0.000
105	A	998	CYS	0	-0.019	-0.004	33.993	-0.352	-0.352	0.000	0.000	0.000	0.000
106	A	999	SER	0	0.029	0.024	35.897	0.183	0.183	0.000	0.000	0.000	0.000
107	A	1000	ARG	1	0.833	0.913	38.142	7.017	7.017	0.000	0.000	0.000	0.000
108	A	1001	TYR	0	0.012	-0.003	33.174	0.215	0.215	0.000	0.000	0.000	0.000
109	A	1002	TRP	0	0.034	0.027	36.561	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	1003	PRO	0	-0.010	0.015	41.174	0.072	0.072	0.000	0.000	0.000	0.000
111	A	1004	GLU	-1	-0.860	-0.949	43.995	-7.022	-7.022	0.000	0.000	0.000	0.000
112	A	1005	ASP	-1	-0.844	-0.925	46.292	-6.357	-6.357	0.000	0.000	0.000	0.000
113	A	1006	SER	0	-0.093	-0.048	47.230	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	1007	ASP	-1	-0.825	-0.903	46.254	-6.677	-6.677	0.000	0.000	0.000	0.000
115	A	1008	THR	0	-0.123	-0.082	47.033	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	1009	TYR	0	0.068	0.039	43.242	0.023	0.023	0.000	0.000	0.000	0.000
117	A	1010	GLY	0	0.062	0.027	44.811	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	1011	ASP	-1	-0.829	-0.886	44.755	-6.997	-6.997	0.000	0.000	0.000	0.000
119	A	1012	ILE	0	0.010	0.010	40.784	0.049	0.049	0.000	0.000	0.000	0.000
120	A	1013	LYS	1	0.869	0.933	44.992	6.399	6.399	0.000	0.000	0.000	0.000
121	A	1014	ILE	0	-0.023	-0.012	40.835	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	1015	MET	0	-0.020	-0.011	44.737	0.237	0.237	0.000	0.000	0.000	0.000
123	A	1016	LEU	0	-0.062	-0.017	41.785	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	1017	VAL	0	-0.011	-0.007	43.205	0.156	0.156	0.000	0.000	0.000	0.000
125	A	1018	LYS	1	0.935	0.971	40.294	8.015	8.015	0.000	0.000	0.000	0.000
126	A	1019	THR	0	0.022	0.013	40.725	-0.231	-0.231	0.000	0.000	0.000	0.000
127	A	1020	GLU	-1	-0.844	-0.895	37.330	-8.463	-8.463	0.000	0.000	0.000	0.000
128	A	1021	THR	0	-0.009	-0.017	38.641	-0.188	-0.188	0.000	0.000	0.000	0.000
129	A	1022	LEU	0	-0.008	0.003	34.606	0.150	0.150	0.000	0.000	0.000	0.000
130	A	1023	ALA	0	-0.006	-0.010	35.959	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	1024	GLU	-1	-0.859	-0.922	30.485	-10.601	-10.601	0.000	0.000	0.000	0.000
132	A	1025	TYR	0	-0.004	0.002	31.537	-0.220	-0.220	0.000	0.000	0.000	0.000
133	A	1026	VAL	0	0.004	0.010	33.659	0.276	0.276	0.000	0.000	0.000	0.000
134	A	1027	VAL	0	-0.003	0.000	33.946	-0.309	-0.309	0.000	0.000	0.000	0.000
135	A	1028	ARG	1	0.854	0.916	36.243	8.769	8.769	0.000	0.000	0.000	0.000
136	A	1029	THR	0	0.005	0.003	37.515	-0.261	-0.261	0.000	0.000	0.000	0.000
137	A	1030	PHE	0	0.005	-0.012	37.800	0.255	0.255	0.000	0.000	0.000	0.000
138	A	1031	ALA	0	0.013	0.015	40.469	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	1032	LEU	0	0.003	-0.002	39.004	0.106	0.106	0.000	0.000	0.000	0.000
140	A	1033	GLU	-1	-0.733	-0.857	43.099	-6.493	-6.493	0.000	0.000	0.000	0.000
141	A	1034	ARG	1	0.866	0.921	40.930	7.445	7.445	0.000	0.000	0.000	0.000
142	A	1035	ARG	1	0.907	0.952	46.404	6.498	6.498	0.000	0.000	0.000	0.000
143	A	1036	GLY	0	0.022	0.010	48.465	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	1037	TYR	0	-0.019	-0.005	43.514	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	1038	SER	0	-0.010	-0.008	47.847	0.016	0.016	0.000	0.000	0.000	0.000
146	A	1039	ALA	0	-0.002	0.002	45.375	0.080	0.080	0.000	0.000	0.000	0.000
147	A	1040	ARG	1	0.825	0.895	44.195	6.729	6.729	0.000	0.000	0.000	0.000
148	A	1041	HIS	0	0.017	0.019	35.588	0.121	0.121	0.000	0.000	0.000	0.000
149	A	1042	GLU	-1	-0.898	-0.940	39.042	-7.996	-7.996	0.000	0.000	0.000	0.000
150	A	1043	VAL	0	-0.024	-0.013	34.289	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	1044	ARG	1	0.855	0.931	33.546	9.345	9.345	0.000	0.000	0.000	0.000
152	A	1045	GLN	0	0.024	0.013	33.207	-0.136	-0.136	0.000	0.000	0.000	0.000
153	A	1046	PHE	0	0.025	0.006	30.032	0.242	0.242	0.000	0.000	0.000	0.000
154	A	1047	HIS	0	-0.013	-0.020	30.779	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	1048	PHE	0	0.027	0.009	27.634	0.218	0.218	0.000	0.000	0.000	0.000
156	A	1049	THR	0	-0.093	-0.070	30.690	0.099	0.099	0.000	0.000	0.000	0.000
157	A	1050	ALA	0	0.031	0.009	30.575	0.137	0.137	0.000	0.000	0.000	0.000
158	A	1051	TRP	0	-0.003	-0.006	21.318	-0.240	-0.240	0.000	0.000	0.000	0.000
159	A	1052	PRO	0	-0.004	0.009	27.204	0.360	0.360	0.000	0.000	0.000	0.000
160	A	1053	GLU	-1	-0.864	-0.932	28.852	-9.821	-9.821	0.000	0.000	0.000	0.000
161	A	1054	HIS	0	-0.011	0.008	28.726	0.143	0.143	0.000	0.000	0.000	0.000
162	A	1055	GLY	0	0.033	0.017	25.556	-0.161	-0.161	0.000	0.000	0.000	0.000
163	A	1056	VAL	0	-0.006	0.010	20.838	0.060	0.060	0.000	0.000	0.000	0.000
164	A	1057	PRO	0	-0.013	-0.016	23.455	0.466	0.466	0.000	0.000	0.000	0.000
165	A	1058	TYR	0	-0.050	-0.038	24.359	-0.332	-0.332	0.000	0.000	0.000	0.000
166	A	1059	HIS	0	0.040	0.033	24.611	-0.374	-0.374	0.000	0.000	0.000	0.000
167	A	1060	ALA	0	0.019	0.016	21.186	0.105	0.105	0.000	0.000	0.000	0.000
168	A	1061	THR	0	-0.024	-0.032	23.178	0.204	0.204	0.000	0.000	0.000	0.000
169	A	1062	GLY	0	0.054	0.034	25.787	0.053	0.053	0.000	0.000	0.000	0.000
170	A	1063	LEU	0	-0.053	-0.029	21.520	0.146	0.146	0.000	0.000	0.000	0.000
171	A	1064	LEU	0	0.002	0.003	19.598	-0.119	-0.119	0.000	0.000	0.000	0.000
172	A	1065	ALA	0	-0.003	0.002	23.451	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1066	PHE	0	-0.032	-0.015	25.962	0.235	0.235	0.000	0.000	0.000	0.000
174	A	1067	ILE	0	0.000	-0.005	20.296	0.182	0.182	0.000	0.000	0.000	0.000
175	A	1068	ARG	1	0.940	0.974	21.214	14.531	14.531	0.000	0.000	0.000	0.000
176	A	1069	ARG	1	0.816	0.899	25.651	9.757	9.757	0.000	0.000	0.000	0.000
177	A	1070	VAL	0	0.008	0.010	26.040	0.323	0.323	0.000	0.000	0.000	0.000
178	A	1071	LYS	1	0.795	0.898	19.235	16.190	16.190	0.000	0.000	0.000	0.000
179	A	1072	ALA	0	0.000	0.003	25.858	0.221	0.221	0.000	0.000	0.000	0.000
180	A	1073	SER	0	-0.083	-0.058	29.049	0.539	0.539	0.000	0.000	0.000	0.000
181	A	1074	THR	0	-0.048	-0.021	27.494	0.407	0.407	0.000	0.000	0.000	0.000
182	A	1075	PRO	0	-0.006	0.009	28.367	-0.328	-0.328	0.000	0.000	0.000	0.000
183	A	1076	PRO	0	-0.003	-0.017	26.555	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	1077	ASP	-1	-0.936	-0.969	27.883	-9.648	-9.648	0.000	0.000	0.000	0.000
185	A	1078	ALA	0	-0.004	0.025	29.397	0.186	0.186	0.000	0.000	0.000	0.000
186	A	1079	GLY	0	0.054	0.040	28.937	-0.348	-0.348	0.000	0.000	0.000	0.000
187	A	1080	PRO	0	-0.030	0.000	25.700	-0.319	-0.319	0.000	0.000	0.000	0.000
188	A	1081	ILE	0	0.029	0.022	23.922	0.523	0.523	0.000	0.000	0.000	0.000
189	A	1082	VAL	0	-0.011	-0.001	25.673	-0.405	-0.405	0.000	0.000	0.000	0.000
190	A	1083	ILE	0	-0.008	0.002	22.579	0.229	0.229	0.000	0.000	0.000	0.000
191	A	1084	HIS	0	-0.001	0.008	26.162	0.115	0.115	0.000	0.000	0.000	0.000
192	A	1085	CYS	0	-0.009	0.020	25.695	-0.192	-0.192	0.000	0.000	0.000	0.000
193	A	1086	SER	0	-0.008	-0.004	27.997	0.377	0.377	0.000	0.000	0.000	0.000
194	A	1087	ALA	0	0.042	0.020	27.752	-0.483	-0.483	0.000	0.000	0.000	0.000
195	A	1088	GLY	0	0.040	0.016	25.725	0.198	0.198	0.000	0.000	0.000	0.000
196	A	1089	THR	0	-0.022	-0.018	25.773	-0.169	-0.169	0.000	0.000	0.000	0.000
197	A	1090	GLY	0	0.061	0.047	21.589	-0.183	-0.183	0.000	0.000	0.000	0.000
198	A	1091	ARG	1	0.770	0.854	20.762	10.644	10.644	0.000	0.000	0.000	0.000
199	A	1092	THR	0	0.006	-0.035	21.661	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	1093	GLY	0	0.070	0.041	18.389	-0.227	-0.227	0.000	0.000	0.000	0.000
201	A	1094	CYS	0	-0.030	-0.015	17.188	-0.955	-0.955	0.000	0.000	0.000	0.000
202	A	1095	TYR	0	0.024	0.005	17.632	-0.639	-0.639	0.000	0.000	0.000	0.000
203	A	1096	ILE	0	-0.004	0.001	16.336	-0.140	-0.140	0.000	0.000	0.000	0.000
204	A	1097	VAL	0	0.031	0.008	12.132	-0.603	-0.603	0.000	0.000	0.000	0.000
205	A	1098	LEU	0	-0.016	-0.002	14.214	-0.965	-0.965	0.000	0.000	0.000	0.000
206	A	1099	ASP	-1	-0.835	-0.932	16.471	-15.821	-15.821	0.000	0.000	0.000	0.000
207	A	1100	VAL	0	0.023	0.016	12.722	0.183	0.183	0.000	0.000	0.000	0.000
208	A	1101	MET	0	-0.038	-0.016	9.372	-2.422	-2.422	0.000	0.000	0.000	0.000
209	A	1102	LEU	0	-0.017	-0.006	13.178	-0.201	-0.201	0.000	0.000	0.000	0.000
210	A	1103	ASP	-1	-0.795	-0.885	16.081	-16.553	-16.553	0.000	0.000	0.000	0.000
211	A	1104	MET	0	-0.016	0.005	8.614	-1.508	-1.508	0.000	0.000	0.000	0.000
212	A	1105	ALA	0	-0.020	-0.015	12.988	-0.303	-0.303	0.000	0.000	0.000	0.000
213	A	1106	GLU	-1	-0.988	-0.990	14.024	-14.624	-14.624	0.000	0.000	0.000	0.000
214	A	1107	CYS	0	-0.073	-0.032	14.954	1.083	1.083	0.000	0.000	0.000	0.000
215	A	1108	GLU	-1	-0.871	-0.911	9.790	-27.610	-27.610	0.000	0.000	0.000	0.000
216	A	1109	GLY	0	0.003	0.026	12.569	-0.459	-0.459	0.000	0.000	0.000	0.000
217	A	1110	VAL	0	-0.075	-0.046	7.760	-1.372	-1.372	0.000	0.000	0.000	0.000
218	A	1111	VAL	0	0.048	0.016	8.228	2.194	2.194	0.000	0.000	0.000	0.000
220	A	1113	ILE	0	0.053	0.008	5.911	2.971	2.971	0.000	0.000	0.000	0.000
223	A	1116	CYS	0	-0.052	0.018	6.000	6.242	6.242	0.000	0.000	0.000	0.000
224	A	1117	VAL	0	0.049	0.013	9.254	3.203	3.203	0.000	0.000	0.000	0.000
225	A	1118	LYS	1	0.980	0.991	6.968	38.721	38.721	0.000	0.000	0.000	0.000
226	A	1119	THR	0	-0.046	-0.028	9.374	2.631	2.631	0.000	0.000	0.000	0.000
227	A	1120	LEU	0	-0.038	-0.009	11.603	2.266	2.266	0.000	0.000	0.000	0.000
228	A	1121	CYS	0	-0.009	-0.010	12.993	1.571	1.571	0.000	0.000	0.000	0.000
229	A	1122	SER	0	-0.090	-0.040	14.650	1.343	1.343	0.000	0.000	0.000	0.000
230	A	1123	ARG	1	0.737	0.849	16.175	17.985	17.985	0.000	0.000	0.000	0.000
231	A	1124	ARG	1	0.880	0.934	18.541	14.012	14.012	0.000	0.000	0.000	0.000
232	A	1125	VAL	0	0.060	0.039	19.615	-0.557	-0.557	0.000	0.000	0.000	0.000
233	A	1126	ASN	0	-0.091	-0.047	18.873	0.234	0.234	0.000	0.000	0.000	0.000
234	A	1127	MET	0	0.075	0.070	14.452	-0.734	-0.734	0.000	0.000	0.000	0.000
235	A	1128	ILE	0	-0.005	-0.036	14.731	1.066	1.066	0.000	0.000	0.000	0.000
236	A	1129	GLN	0	-0.059	-0.028	17.898	0.228	0.228	0.000	0.000	0.000	0.000
237	A	1130	THR	0	-0.030	-0.025	19.524	0.371	0.371	0.000	0.000	0.000	0.000
238	A	1131	GLU	-1	-0.799	-0.901	16.494	-17.915	-17.915	0.000	0.000	0.000	0.000
239	A	1132	GLU	-1	-0.828	-0.910	16.930	-15.479	-15.479	0.000	0.000	0.000	0.000
240	A	1133	GLN	0	-0.041	-0.036	18.592	-0.667	-0.667	0.000	0.000	0.000	0.000
241	A	1134	TYR	0	-0.043	-0.051	8.181	-0.366	-0.366	0.000	0.000	0.000	0.000
242	A	1135	ILE	0	0.017	0.023	13.700	-1.474	-1.474	0.000	0.000	0.000	0.000
243	A	1136	PHE	0	0.015	0.003	15.491	-0.511	-0.511	0.000	0.000	0.000	0.000
244	A	1137	ILE	0	-0.007	-0.006	12.743	0.102	0.102	0.000	0.000	0.000	0.000
245	A	1138	HIS	1	0.836	0.905	8.493	27.915	27.915	0.000	0.000	0.000	0.000
246	A	1139	ASP	-1	-0.811	-0.903	13.442	-17.569	-17.569	0.000	0.000	0.000	0.000
247	A	1140	ALA	0	-0.007	-0.015	16.998	0.593	0.593	0.000	0.000	0.000	0.000
248	A	1141	ILE	0	0.007	-0.008	12.172	0.372	0.372	0.000	0.000	0.000	0.000
249	A	1142	LEU	0	0.010	0.004	15.445	0.072	0.072	0.000	0.000	0.000	0.000
250	A	1143	GLU	-1	-0.805	-0.890	16.539	-12.838	-12.838	0.000	0.000	0.000	0.000
251	A	1144	ALA	0	-0.075	-0.044	18.036	0.682	0.682	0.000	0.000	0.000	0.000
252	A	1145	CYS	0	-0.084	-0.045	15.904	-0.289	-0.289	0.000	0.000	0.000	0.000
253	A	1146	LEU	-1	-0.944	-0.944	18.482	-14.121	-14.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:872:PRO)