FMO DATABASE

FMODB ID: 64GRZ

Calculation Name: 2C74-A-Xray547

Preferred Name: 14-3-3 protein eta

Target Type: SINGLE PROTEIN

Ligand Name: citric acid | phosphoserine

Ligand 3-letter code: CIT | SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C74

Chain ID: A

ChEMBL ID: CHEMBL3708585

UniProt ID: Q04917

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2971744.536774
FMO2-HF: Nuclear repulsion	2876225.214807
FMO2-HF: Total energy	-95519.321967
FMO2-MP2: Total energy	-95796.091879

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-137.825	-136.25	14.06	-9.085	-6.55	-0.108

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.882

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	4	ARG	1	0.957	0.969	3.861	32.550	33.265	-0.003	-0.290	-0.422	-0.001
4	A	5	GLU	-1	-0.843	-0.914	1.815	-115.043	-114.677	14.065	-8.655	-5.776	-0.107
5	A	6	GLN	0	-0.042	-0.012	3.809	4.737	5.111	-0.001	-0.131	-0.242	0.000
6	A	7	LEU	0	-0.011	-0.002	5.165	8.360	8.480	-0.001	-0.009	-0.110	0.000
7	A	8	LEU	0	0.044	0.015	7.251	3.995	3.995	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.001	0.010	7.222	5.715	5.715	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.925	0.970	9.047	27.417	27.417	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.016	0.002	11.068	2.578	2.578	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.993	0.991	8.440	31.618	31.618	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.002	-0.005	11.447	1.541	1.541	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.054	-0.025	14.751	1.387	1.387	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.895	-0.963	16.728	-16.440	-16.440	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.044	-0.034	15.799	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.032	-0.001	19.103	0.675	0.675	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.944	-0.964	20.715	-11.832	-11.832	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.797	0.887	19.068	16.254	16.254	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.068	0.008	19.673	-1.030	-1.030	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.768	-0.892	20.516	-13.717	-13.717	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.848	-0.895	16.572	-18.021	-18.021	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.069	-0.008	15.957	-1.018	-1.018	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.015	0.008	16.275	-0.927	-0.927	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.014	-0.021	16.742	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.042	-0.017	12.150	-0.776	-0.776	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.002	0.001	12.806	-2.107	-2.107	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.858	0.940	14.602	16.906	16.906	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.016	0.011	11.813	0.078	0.078	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.009	-0.022	9.425	-0.958	-0.958	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.018	-0.013	11.448	0.227	0.227	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.905	-0.950	14.536	-17.190	-17.190	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.044	-0.009	8.016	0.294	0.294	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.044	-0.016	12.065	1.024	1.024	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.913	-0.946	9.199	-29.177	-29.177	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.001	0.002	13.412	0.250	0.250	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.018	-0.001	13.515	-1.885	-1.885	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.026	0.005	13.069	1.945	1.945	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.028	-0.012	15.572	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.925	-0.948	13.367	-22.053	-22.053	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.794	-0.893	11.445	-26.264	-26.264	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.849	0.925	14.214	16.378	16.378	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.038	0.013	17.871	1.217	1.217	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.003	0.005	13.001	0.428	0.428	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.004	-0.003	16.922	0.494	0.494	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.007	0.007	18.139	0.872	0.872	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.001	-0.007	19.822	0.796	0.796	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.036	0.012	18.298	0.607	0.607	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.016	-0.008	19.048	1.013	1.013	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.903	0.958	23.114	12.970	12.970	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.018	0.004	23.171	1.207	1.207	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.013	0.009	22.782	0.547	0.547	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.000	-0.002	25.792	0.519	0.519	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.028	0.022	28.334	0.510	0.510	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.009	0.002	29.034	0.478	0.478	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.794	0.902	26.584	12.116	12.116	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.874	0.895	31.793	10.117	10.117	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.060	-0.026	33.788	0.456	0.456	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.010	-0.021	33.964	0.321	0.321	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.003	-0.027	36.368	0.275	0.275	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.996	1.003	35.355	9.093	9.093	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.006	0.010	39.807	0.278	0.278	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.031	-0.021	40.115	0.249	0.249	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.034	0.030	42.275	0.291	0.291	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.010	0.010	44.095	0.266	0.266	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.016	-0.013	44.404	0.215	0.215	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.805	-0.867	45.553	-7.020	-7.020	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.031	0.010	46.849	0.297	0.297	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.828	0.901	50.309	6.163	6.163	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.067	-0.056	50.366	0.143	0.143	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.016	-0.007	51.195	0.136	0.136	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.002	0.007	54.218	0.127	0.127	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.876	-0.922	55.407	-5.806	-5.806	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.015	0.016	57.473	0.088	0.088	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.035	-0.019	55.177	0.033	0.033	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.798	-0.910	54.540	-5.778	-5.778	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.821	0.902	53.652	5.714	5.714	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.881	0.954	49.789	6.385	6.385	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.046	0.020	49.935	-0.173	-0.173	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.854	-0.929	49.078	-6.322	-6.322	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.904	0.956	47.035	6.264	6.264	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.012	45.311	-0.185	-0.185	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.945	0.993	44.325	6.714	6.714	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.007	0.010	43.644	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.044	-0.022	37.663	-0.291	-0.291	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.790	0.848	39.545	7.330	7.330	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.825	-0.934	39.441	-7.617	-7.617	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.860	0.935	33.751	9.278	9.278	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.025	-0.013	34.923	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.777	-0.856	34.658	-8.392	-8.392	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.864	0.930	32.960	9.470	9.470	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.829	-0.899	30.937	-10.660	-10.660	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.008	-0.002	30.296	-0.449	-0.449	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.766	-0.877	30.904	-9.280	-9.280	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.050	-0.032	27.373	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.010	-0.004	25.465	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.033	-0.015	26.336	-0.377	-0.377	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.051	-0.028	28.094	0.021	0.021	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.878	-0.939	23.079	-13.605	-13.605	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.015	-0.004	23.261	-0.499	-0.499	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.012	0.005	24.177	-0.276	-0.276	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.026	-0.007	23.883	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.015	-0.019	18.418	-0.295	-0.295	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.015	0.007	21.352	-0.393	-0.393	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.777	-0.867	23.726	-11.345	-11.345	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.817	0.916	21.115	14.450	14.450	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.016	0.009	17.942	-0.200	-0.200	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.012	0.005	17.928	0.126	0.126	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.024	0.007	20.789	0.063	0.063	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.826	0.920	22.224	13.663	13.663	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.040	-0.029	17.805	0.914	0.914	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.070	-0.013	21.155	-0.463	-0.463	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.032	-0.029	22.626	0.237	0.237	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.899	-0.952	25.352	-10.132	-10.132	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.026	0.011	24.635	0.146	0.146	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.040	-0.009	20.389	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.078	0.031	25.847	-0.279	-0.279	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.830	-0.907	24.149	-12.826	-12.826	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.026	-0.013	21.821	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.927	0.958	24.053	10.314	10.314	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.012	0.007	27.060	0.109	0.109	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.008	-0.002	22.373	0.059	0.059	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.017	-0.021	18.880	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.012	0.017	25.595	0.052	0.052	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.931	0.968	28.219	11.352	11.352	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.073	-0.023	22.198	0.024	0.024	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.853	0.899	27.568	10.882	10.882	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.084	0.044	29.440	0.232	0.232	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.785	-0.831	29.485	-10.256	-10.256	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.021	-0.036	26.144	0.074	0.074	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.005	-0.001	30.431	0.053	0.053	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.937	0.971	33.358	9.655	9.655	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.072	-0.051	29.182	0.256	0.256	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.023	-0.006	32.353	0.124	0.124	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.010	-0.005	35.530	0.257	0.257	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.802	-0.869	36.179	-8.955	-8.955	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.065	-0.027	36.964	0.138	0.138	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.023	0.011	39.174	0.168	0.168	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.003	-0.009	40.945	0.199	0.199	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.008	-0.009	44.149	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.888	-0.949	44.471	-7.066	-7.066	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.856	0.931	37.052	8.473	8.473	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.940	0.979	40.387	7.182	7.182	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.030	0.010	41.419	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.034	0.012	39.361	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.071	-0.034	36.163	-0.220	-0.220	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.012	0.008	37.559	-0.205	-0.205	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.906	-0.952	39.678	-7.590	-7.590	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.028	-0.012	35.015	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.083	-0.057	35.015	-0.201	-0.201	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.795	-0.891	36.005	-7.746	-7.746	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.020	0.005	37.061	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.039	-0.012	32.102	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.002	-0.032	32.853	-0.205	-0.205	0.000	0.000	0.000	0.000
154	A	155	LYS	0	-0.016	-0.007	35.193	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.846	-0.910	32.869	-9.819	-9.819	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.033	-0.020	31.719	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.026	0.001	33.068	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.914	-0.948	36.046	-7.867	-7.867	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.018	0.006	31.624	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.063	-0.051	33.335	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.944	0.955	34.318	7.672	7.672	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.937	-0.938	36.476	-8.446	-8.446	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.077	-0.049	32.260	-0.141	-0.141	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.078	-0.025	28.634	-0.348	-0.348	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.056	0.045	33.608	0.335	0.335	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.029	-0.006	35.004	-0.298	-0.298	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.037	0.014	35.596	-0.148	-0.148	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.011	0.019	27.241	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.038	0.005	28.585	0.102	0.102	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.043	-0.018	25.135	0.010	0.010	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.930	0.961	29.552	8.702	8.702	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.002	0.014	33.169	0.208	0.208	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.027	0.004	31.416	0.183	0.183	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.078	-0.031	31.993	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.049	0.027	33.356	0.167	0.167	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.000	0.021	34.213	0.230	0.230	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.067	-0.062	31.428	0.262	0.262	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.005	0.011	35.389	0.083	0.083	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.000	-0.008	37.705	0.228	0.228	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.020	0.003	37.580	0.175	0.175	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.036	-0.021	37.802	0.115	0.115	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.007	-0.027	39.719	0.136	0.136	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.053	-0.034	43.070	0.101	0.101	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.976	-0.989	39.924	-8.067	-8.067	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.112	-0.054	39.202	0.042	0.042	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.032	-0.025	42.683	0.174	0.174	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.072	-0.021	45.319	0.125	0.125	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.026	0.014	46.895	0.190	0.190	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.058	0.020	47.515	-0.117	-0.117	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.903	-0.942	48.299	-6.372	-6.372	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.032	-0.013	45.215	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.004	0.006	43.985	-0.150	-0.150	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.003	-0.008	44.338	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.012	0.006	46.472	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.018	-0.002	40.024	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.030	0.000	41.621	-0.147	-0.147	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.842	0.896	42.692	6.542	6.542	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.039	-0.006	43.844	0.070	0.070	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.011	-0.003	39.002	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.026	0.000	40.271	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.829	-0.913	42.239	-6.840	-6.840	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.911	-0.965	41.628	-7.464	-7.464	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.023	-0.016	38.775	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.057	-0.031	40.499	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.038	-0.018	43.408	0.069	0.069	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.865	-0.935	39.660	-8.020	-8.020	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.000	0.006	39.540	-0.243	-0.243	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.976	-0.980	39.736	-7.663	-7.663	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.061	-0.042	37.404	-0.189	-0.189	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.057	-0.011	33.687	-0.280	-0.280	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.022	-0.005	31.451	0.173	0.173	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.911	-0.964	32.053	-10.041	-10.041	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.872	-0.946	27.704	-10.950	-10.950	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.074	-0.035	27.953	-0.399	-0.399	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.036	0.016	30.220	0.165	0.165	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.881	0.938	27.300	11.638	11.638	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.870	-0.928	28.117	-11.311	-11.311	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.035	-0.007	30.851	0.012	0.012	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.001	-0.022	33.673	0.245	0.245	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.047	-0.007	31.509	0.205	0.205	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.006	-0.017	30.545	0.146	0.146	0.000	0.000	0.000	0.000
222	A	223	MET	0	0.015	0.013	35.066	0.141	0.141	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.004	0.022	38.182	0.397	0.397	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.001	0.001	34.237	0.134	0.134	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.008	0.001	37.837	0.138	0.138	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.832	0.909	40.399	7.556	7.556	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.884	-0.939	40.798	-7.595	-7.595	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.014	0.009	39.315	0.200	0.200	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.004	0.016	43.257	0.181	0.181	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.101	-0.046	46.136	0.173	0.173	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.032	-0.014	44.110	0.117	0.117	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.003	-0.020	41.379	0.028	0.028	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.036	-0.039	48.355	0.140	0.140	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.134	-0.058	51.182	0.134	0.134	0.000	0.000	0.000	0.000
235	A	236	ASP	-2	-1.821	-1.880	51.089	-12.361	-12.361	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)