FMO DATABASE

FMODB ID: YR712

Calculation Name: 2Y7J-A-Xray547

Preferred Name: Phosphorylase kinase gamma subunit 2

Target Type: SINGLE PROTEIN

Ligand Name: n-[2-(diethylamino)ethyl]-5-[(z)-(5-fluoro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrole-3-carbo xamide

Ligand 3-letter code: B49

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Y7J

Chain ID: A

ChEMBL ID: CHEMBL2349

UniProt ID: P15735

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4137879.700666
FMO2-HF: Nuclear repulsion	4021798.679196
FMO2-HF: Total energy	-116081.02147
FMO2-MP2: Total energy	-116415.911335

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:10:GLU)

Summations of interaction energy for fragment #1(A:10: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.
-14.726	-5.234	1.517	-4.73	-6.28	2.6020852139652E-18

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.098 / q_NPA : -0.050

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	12	PRO	0	0.023	0.003	2.954	5.701	7.937	0.203	-1.129	-1.311	-0.006
62	A	71	ARG	1	0.842	0.927	4.480	-20.289	-20.080	-0.001	-0.024	-0.184	0.000
66	A	75	ARG	1	0.783	0.877	4.380	-17.588	-17.427	-0.001	-0.027	-0.133	0.000
89	A	98	GLU	-1	-0.814	-0.905	3.890	2.642	2.970	0.000	-0.042	-0.287	0.000
90	A	99	SER	0	-0.038	-0.053	2.816	-11.379	-9.030	0.546	-1.581	-1.314	-0.015
91	A	100	SER	0	0.031	0.025	2.796	-0.069	3.694	0.679	-1.740	-2.702	0.016
92	A	101	SER	0	-0.024	-0.037	3.587	-3.959	-3.513	0.091	-0.187	-0.349	0.005
4	A	13	ASP	-1	-0.740	-0.827	5.483	8.905	8.905	0.000	0.000	0.000	0.000
5	A	14	TRP	0	-0.002	-0.014	7.410	-0.840	-0.840	0.000	0.000	0.000	0.000
6	A	15	ALA	0	-0.025	-0.008	7.638	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	16	ALA	0	0.066	0.028	6.036	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.024	0.020	8.128	0.291	0.291	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.875	0.935	11.606	1.834	1.834	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.932	-0.975	9.093	-4.948	-4.948	0.000	0.000	0.000	0.000
11	A	20	PHE	0	0.037	0.030	11.867	0.201	0.201	0.000	0.000	0.000	0.000
12	A	21	TYR	0	0.016	-0.004	13.445	0.007	0.007	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.027	-0.003	15.910	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.841	0.923	15.326	1.433	1.433	0.000	0.000	0.000	0.000
15	A	24	TYR	0	-0.039	-0.054	15.179	0.116	0.116	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.846	-0.923	19.025	0.155	0.155	0.000	0.000	0.000	0.000
17	A	26	PRO	0	-0.002	-0.001	18.797	0.009	0.009	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.826	0.910	21.361	-0.212	-0.212	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.787	-0.876	24.435	0.594	0.594	0.000	0.000	0.000	0.000
20	A	29	VAL	0	-0.042	-0.031	23.327	0.035	0.035	0.000	0.000	0.000	0.000
21	A	30	ILE	0	0.010	0.003	23.081	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	31	GLY	0	0.071	0.044	23.488	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.871	0.916	21.876	-1.184	-1.184	0.000	0.000	0.000	0.000
24	A	33	GLY	0	0.064	0.046	20.063	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.016	-0.007	19.045	0.008	0.008	0.000	0.000	0.000	0.000
26	A	35	SER	0	0.052	0.033	14.857	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.009	-0.003	14.782	0.501	0.501	0.000	0.000	0.000	0.000
28	A	37	VAL	0	-0.059	-0.017	16.670	-0.355	-0.355	0.000	0.000	0.000	0.000
29	A	38	VAL	0	0.054	0.028	17.908	0.104	0.104	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.849	0.910	19.883	-1.059	-1.059	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.900	0.945	21.203	-0.346	-0.346	0.000	0.000	0.000	0.000
32	A	41	CYS	0	-0.080	-0.036	18.350	0.024	0.024	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.021	0.021	21.964	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	43	HIS	0	0.066	0.047	19.685	0.052	0.052	0.000	0.000	0.000	0.000
35	A	44	ARG	1	0.794	0.888	20.222	0.183	0.183	0.000	0.000	0.000	0.000
36	A	45	ALA	0	-0.041	-0.013	23.166	0.018	0.018	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.007	-0.022	24.169	0.019	0.019	0.000	0.000	0.000	0.000
38	A	47	GLY	0	-0.001	0.016	26.255	0.038	0.038	0.000	0.000	0.000	0.000
39	A	48	HIS	0	-0.047	-0.025	25.126	0.060	0.060	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.819	-0.880	24.285	0.142	0.142	0.000	0.000	0.000	0.000
41	A	50	PHE	0	0.012	-0.001	20.191	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	51	ALA	0	0.037	0.023	20.965	0.050	0.050	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.016	-0.021	15.062	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.920	0.973	15.135	-2.560	-2.560	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.019	-0.009	13.202	0.058	0.058	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.031	-0.023	10.844	-0.264	-0.264	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.862	-0.947	10.625	4.972	4.972	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.010	0.001	7.085	-0.681	-0.681	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.022	-0.021	9.153	-0.412	-0.412	0.000	0.000	0.000	0.000
50	A	59	ALA	0	-0.023	0.000	11.861	-0.686	-0.686	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.926	-0.953	15.060	2.765	2.765	0.000	0.000	0.000	0.000
52	A	61	ARG	1	0.853	0.921	15.762	-2.526	-2.526	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.009	0.011	13.796	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.015	-0.027	15.902	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	64	PRO	0	-0.002	-0.014	12.941	0.419	0.419	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.878	-0.946	12.218	4.329	4.329	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.084	0.048	13.462	0.386	0.386	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.020	0.001	9.319	0.264	0.264	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.781	-0.873	7.319	16.616	16.616	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.929	-0.965	10.030	3.963	3.963	0.000	0.000	0.000	0.000
61	A	70	VAL	0	0.008	0.006	10.321	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.864	-0.922	7.766	5.630	5.630	0.000	0.000	0.000	0.000
64	A	73	ALA	0	-0.024	-0.010	9.768	-1.074	-1.074	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.002	-0.014	8.423	0.002	0.002	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.950	0.975	8.653	-5.151	-5.151	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.845	-0.922	12.432	2.445	2.445	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.024	-0.043	9.145	-0.799	-0.799	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.038	-0.008	11.445	-0.926	-0.926	0.000	0.000	0.000	0.000
71	A	80	ILE	0	0.035	0.014	12.688	-0.471	-0.471	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.022	-0.024	14.193	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.817	0.879	7.821	-0.473	-0.473	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.035	-0.009	15.399	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.013	-0.001	18.254	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.016	0.000	17.938	0.004	0.004	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.016	0.008	20.015	-0.146	-0.146	0.000	0.000	0.000	0.000
78	A	87	HIS	0	0.000	0.020	23.279	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	PRO	0	-0.029	-0.020	25.725	0.041	0.041	0.000	0.000	0.000	0.000
80	A	89	HIS	1	0.831	0.928	27.994	-0.176	-0.176	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.024	0.028	22.044	0.082	0.082	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.036	-0.003	19.690	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	92	THR	0	-0.058	-0.042	19.784	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.015	-0.008	12.138	0.078	0.078	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.056	-0.023	16.714	-0.244	-0.244	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.740	-0.832	12.843	-1.772	-1.772	0.000	0.000	0.000	0.000
87	A	96	SER	0	-0.021	0.004	9.040	0.601	0.601	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.053	-0.033	7.360	-1.150	-1.150	0.000	0.000	0.000	0.000
93	A	102	PHE	0	-0.039	-0.021	7.006	-1.972	-1.972	0.000	0.000	0.000	0.000
94	A	103	MET	0	0.025	0.033	6.687	1.262	1.262	0.000	0.000	0.000	0.000
95	A	104	PHE	0	-0.041	-0.015	8.764	-0.825	-0.825	0.000	0.000	0.000	0.000
96	A	105	LEU	0	0.017	0.010	9.871	-0.611	-0.611	0.000	0.000	0.000	0.000
97	A	106	VAL	0	-0.020	-0.013	12.781	0.035	0.035	0.000	0.000	0.000	0.000
98	A	107	PHE	0	0.042	0.011	15.350	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.767	-0.879	18.956	0.078	0.078	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.047	-0.026	22.706	0.115	0.115	0.000	0.000	0.000	0.000
101	A	110	MET	0	-0.035	-0.003	24.786	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.841	0.891	27.198	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	112	LYS	1	0.807	0.897	29.948	-0.302	-0.302	0.000	0.000	0.000	0.000
104	A	113	GLY	0	0.012	0.028	28.942	0.011	0.011	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.858	-0.931	27.275	0.931	0.931	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.024	-0.019	30.131	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	116	PHE	0	-0.015	-0.001	31.793	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.847	-0.913	31.709	0.668	0.668	0.000	0.000	0.000	0.000
109	A	118	TYR	0	-0.063	-0.065	34.640	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.026	-0.006	36.387	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	120	THR	0	-0.043	-0.033	36.590	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.957	-0.962	38.815	0.326	0.326	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.815	0.893	40.714	-0.331	-0.331	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.026	0.012	42.148	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.003	-0.009	42.502	0.020	0.020	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.011	0.022	38.451	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	126	SER	0	0.050	0.024	43.151	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.720	-0.843	43.881	0.238	0.238	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.834	0.923	44.410	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.804	-0.895	40.064	0.269	0.269	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.045	0.003	39.745	0.014	0.014	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.841	0.929	39.442	-0.171	-0.171	0.000	0.000	0.000	0.000
123	A	132	SER	0	-0.040	-0.012	38.683	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.043	0.024	34.473	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	134	MET	0	0.011	-0.002	34.850	0.023	0.023	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.857	0.937	35.933	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.001	-0.010	32.733	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.005	0.003	29.841	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	LEU	0	0.004	-0.002	31.196	0.025	0.025	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.862	-0.949	32.480	0.127	0.127	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.019	-0.009	27.489	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	141	VAL	0	0.000	-0.011	27.820	0.014	0.014	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.027	-0.048	29.134	0.012	0.012	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.006	0.005	23.392	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	144	LEU	0	-0.012	-0.002	22.928	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	145	HIS	0	-0.051	-0.034	25.760	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	146	ALA	0	-0.004	0.008	28.387	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	147	ASN	0	-0.092	-0.052	22.978	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	148	ASN	0	-0.034	-0.013	23.279	0.044	0.044	0.000	0.000	0.000	0.000
140	A	149	ILE	0	0.015	0.021	20.470	0.105	0.105	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.032	-0.015	23.194	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	151	HIS	0	-0.016	-0.024	22.628	0.092	0.092	0.000	0.000	0.000	0.000
143	A	152	ARG	1	0.760	0.838	20.723	-1.436	-1.436	0.000	0.000	0.000	0.000
144	A	153	ASP	-1	-0.765	-0.846	24.062	1.313	1.313	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.001	0.008	25.914	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.850	0.929	25.899	-1.231	-1.231	0.000	0.000	0.000	0.000
147	A	156	PRO	0	-0.019	-0.020	29.338	0.007	0.007	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.805	-0.920	27.861	0.838	0.838	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.046	-0.018	24.398	0.046	0.046	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.033	-0.007	25.789	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	160	LEU	0	0.039	0.024	23.743	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	161	LEU	0	0.026	0.004	28.162	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.801	-0.896	29.927	0.192	0.192	0.000	0.000	0.000	0.000
154	A	163	ASP	-1	-0.871	-0.963	31.447	0.215	0.215	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.128	-0.059	33.083	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	165	MET	0	0.001	0.026	35.293	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	166	GLN	0	-0.048	-0.019	32.151	0.006	0.006	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.012	0.003	30.610	0.023	0.023	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.848	0.919	24.642	-0.228	-0.228	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.010	0.011	24.363	0.051	0.051	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.042	-0.050	21.972	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.878	-0.953	19.565	1.648	1.648	0.000	0.000	0.000	0.000
163	A	172	PHE	0	0.020	0.000	17.595	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.009	0.018	16.077	0.098	0.098	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.018	0.000	17.103	0.174	0.174	0.000	0.000	0.000	0.000
166	A	175	SER	0	0.002	0.018	18.872	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	176	CYS	0	-0.081	-0.032	18.360	0.199	0.199	0.000	0.000	0.000	0.000
168	A	177	HIS	0	-0.011	-0.027	19.409	-0.115	-0.115	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.042	-0.023	21.020	0.102	0.102	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.809	-0.885	24.262	0.153	0.153	0.000	0.000	0.000	0.000
171	A	180	PRO	0	-0.046	-0.033	26.489	0.033	0.033	0.000	0.000	0.000	0.000
172	A	181	GLY	0	-0.013	-0.001	30.195	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.962	-0.970	25.967	0.614	0.614	0.000	0.000	0.000	0.000
174	A	183	LYS	1	0.844	0.917	29.266	-0.528	-0.528	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.002	0.007	23.994	0.056	0.056	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.857	0.892	27.089	-0.863	-0.863	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.871	-0.901	21.556	1.908	1.908	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.015	0.023	25.970	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	188	CYS	0	-0.029	-0.010	23.138	0.100	0.100	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.062	0.053	24.832	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	190	THR	0	-0.065	-0.073	26.131	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	191	PRO	0	-0.011	-0.030	28.920	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	192	GLY	0	-0.022	-0.017	32.193	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	193	TYR	0	0.024	-0.002	31.038	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.017	0.012	28.983	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.047	0.022	32.477	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	196	PRO	0	-0.014	-0.011	34.485	0.035	0.035	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.760	-0.867	33.621	0.603	0.603	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.004	0.005	29.400	0.012	0.012	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.009	-0.005	32.555	0.029	0.029	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.977	0.994	34.975	-0.506	-0.506	0.000	0.000	0.000	0.000
192	A	201	CYS	0	-0.035	0.013	32.120	0.022	0.022	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.004	-0.005	31.795	0.051	0.051	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.087	-0.037	33.263	0.023	0.023	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.921	-0.951	36.799	0.564	0.564	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.881	-0.950	32.903	0.863	0.863	0.000	0.000	0.000	0.000
197	A	206	THR	0	-0.047	-0.031	35.991	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.004	0.021	35.767	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.009	-0.004	35.267	0.043	0.043	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.046	0.026	31.845	0.023	0.023	0.000	0.000	0.000	0.000
201	A	210	TYR	0	-0.061	-0.055	26.225	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.048	0.020	29.512	0.033	0.033	0.000	0.000	0.000	0.000
203	A	212	LYS	1	0.911	0.932	27.959	-0.350	-0.350	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.824	-0.923	29.691	0.511	0.511	0.000	0.000	0.000	0.000
205	A	214	VAL	0	0.000	0.004	28.607	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.730	-0.848	27.456	0.803	0.803	0.000	0.000	0.000	0.000
207	A	216	LEU	0	-0.018	-0.003	30.475	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	217	TRP	0	0.024	0.028	34.135	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.012	0.010	31.360	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	219	CYS	0	-0.043	-0.028	32.328	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.050	0.017	34.630	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	221	VAL	0	-0.003	-0.002	35.224	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	222	ILE	0	-0.028	0.007	31.421	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.012	-0.002	36.009	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	224	PHE	0	0.030	0.003	39.204	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	225	THR	0	-0.015	-0.033	36.884	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.022	-0.018	36.091	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.044	-0.010	39.860	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.031	0.018	43.192	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	229	GLY	0	0.049	0.031	41.553	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	230	SER	0	-0.089	-0.040	41.004	0.024	0.024	0.000	0.000	0.000	0.000
222	A	231	PRO	0	0.020	0.008	37.915	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	232	PRO	0	-0.014	0.008	38.998	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	233	PHE	0	0.032	0.002	38.533	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	234	TRP	0	0.036	-0.001	39.132	0.019	0.019	0.000	0.000	0.000	0.000
226	A	235	HIS	0	0.038	0.010	40.848	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.946	0.993	40.868	-0.578	-0.578	0.000	0.000	0.000	0.000
228	A	237	ARG	1	0.929	0.952	40.818	-0.582	-0.582	0.000	0.000	0.000	0.000
229	A	238	GLN	0	0.098	0.044	32.897	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.052	0.024	38.274	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	240	LEU	0	-0.027	-0.021	39.762	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	241	MET	0	0.001	0.019	35.464	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.010	0.007	34.961	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.846	0.918	38.741	-0.483	-0.483	0.000	0.000	0.000	0.000
235	A	244	MET	0	-0.034	-0.009	42.261	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.021	0.027	36.020	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	246	MET	0	-0.043	-0.034	39.045	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.884	-0.935	41.103	0.426	0.426	0.000	0.000	0.000	0.000
239	A	248	GLY	0	0.024	0.012	42.950	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	249	GLN	0	-0.112	-0.048	43.951	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.030	0.022	43.690	0.018	0.018	0.000	0.000	0.000	0.000
242	A	251	GLN	0	-0.023	-0.027	45.791	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	252	PHE	0	0.010	0.000	45.927	0.009	0.009	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.046	-0.031	49.554	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.054	0.004	51.469	0.000	0.000	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.057	-0.023	52.498	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.812	-0.889	47.828	0.323	0.323	0.000	0.000	0.000	0.000
248	A	257	TRP	0	-0.045	-0.031	44.402	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.951	-0.970	50.996	0.204	0.204	0.000	0.000	0.000	0.000
250	A	259	ASP	-1	-0.951	-0.971	53.067	0.195	0.195	0.000	0.000	0.000	0.000
251	A	260	ARG	1	0.809	0.925	45.852	-0.292	-0.292	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.008	-0.050	48.788	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	262	SER	0	0.004	-0.016	50.257	0.013	0.013	0.000	0.000	0.000	0.000
254	A	263	THR	0	-0.008	-0.006	47.989	0.010	0.010	0.000	0.000	0.000	0.000
255	A	264	VAL	0	0.044	0.024	44.241	0.008	0.008	0.000	0.000	0.000	0.000
256	A	265	LYS	1	0.870	0.953	45.529	-0.225	-0.225	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.820	-0.872	47.172	0.238	0.238	0.000	0.000	0.000	0.000
258	A	267	LEU	0	0.000	0.001	41.035	0.011	0.011	0.000	0.000	0.000	0.000
259	A	268	ILE	0	0.024	0.003	42.166	0.019	0.019	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.038	-0.013	42.739	0.019	0.019	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.786	0.871	43.552	-0.228	-0.228	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.002	0.020	37.330	0.003	0.003	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.033	-0.021	38.733	0.032	0.032	0.000	0.000	0.000	0.000
264	A	273	GLN	0	-0.020	0.005	40.734	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	VAL	0	0.028	-0.008	40.240	0.028	0.028	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.896	-0.946	40.437	0.388	0.388	0.000	0.000	0.000	0.000
267	A	276	PRO	0	-0.021	-0.028	36.328	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.942	-0.967	38.442	0.312	0.312	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.046	-0.010	40.559	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	279	ARG	1	0.672	0.808	35.258	-0.514	-0.514	0.000	0.000	0.000	0.000
271	A	280	LEU	0	-0.042	-0.009	39.601	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	281	THR	0	0.059	0.010	35.894	0.026	0.026	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.045	0.011	33.138	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.837	-0.887	35.252	0.118	0.118	0.000	0.000	0.000	0.000
275	A	284	GLN	0	0.025	0.011	37.591	0.004	0.004	0.000	0.000	0.000	0.000
276	A	285	ALA	0	-0.020	-0.004	37.728	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	286	LEU	0	-0.017	-0.012	35.311	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.061	-0.031	39.665	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	288	HIS	0	-0.007	0.010	42.624	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	289	PRO	0	0.037	0.012	44.580	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	290	PHE	0	-0.017	-0.010	41.915	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	291	PHE	0	-0.046	-0.026	39.415	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.876	-0.915	43.884	0.079	0.079	0.000	0.000	0.000	0.000
284	A	293	ARG	0	0.034	0.006	43.654	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)