FMO DATABASE

FMODB ID: NZM1Q

Calculation Name: 2EJ5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KYB3

Base Structure: X-ray

Registration Date: 2025-10-04

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3217431.412726
FMO2-HF: Nuclear repulsion	3117949.195102
FMO2-HF: Total energy	-99482.217624
FMO2-MP2: Total energy	-99769.904597

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-87.463	-83.921	0.871	-1.912	-2.502	-0.017

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.898

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	5	GLU	-1	-0.951	-0.974	2.697	-68.338	-64.909	0.872	-1.907	-2.395	-0.017
4	A	6	THR	0	-0.022	-0.032	5.212	6.218	6.331	-0.001	-0.005	-0.107	0.000
5	A	7	ILE	0	-0.029	-0.014	6.845	4.147	4.147	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.935	0.967	5.579	20.764	20.764	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.010	0.002	5.597	3.537	3.537	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.867	-0.931	6.620	-25.738	-25.738	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.006	-0.002	9.256	1.602	1.602	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.868	0.931	12.297	19.138	19.138	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.041	0.024	14.860	0.707	0.707	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.032	0.009	17.122	0.137	0.137	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.035	0.021	16.586	0.307	0.307	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.031	-0.004	12.559	-0.863	-0.863	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.006	-0.003	12.079	0.879	0.879	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.005	-0.002	10.447	-2.341	-2.341	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.050	-0.028	10.269	1.669	1.669	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.040	0.008	10.163	-2.742	-2.742	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.056	-0.037	7.664	3.536	3.536	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.860	0.910	10.505	18.348	18.348	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.015	0.021	12.898	1.482	1.482	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.919	-0.962	15.787	-17.524	-17.524	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.016	-0.013	15.622	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.034	-0.022	18.528	0.345	0.345	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.049	-0.037	14.870	-0.634	-0.634	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.048	0.038	16.438	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.014	-0.022	15.803	-1.463	-1.463	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.056	0.013	13.265	0.146	0.146	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.858	-0.935	14.895	-19.718	-19.718	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.028	-0.021	7.591	2.736	2.736	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.004	0.038	11.360	-1.196	-1.196	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.044	-0.001	12.541	0.146	0.146	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.033	0.039	11.984	0.537	0.537	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.768	-0.866	6.445	-46.328	-46.328	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.044	0.015	10.080	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.044	-0.041	12.536	1.424	1.424	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.884	0.948	6.650	36.440	36.440	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.010	0.006	9.291	0.644	0.644	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.033	0.012	11.031	1.082	1.082	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.936	0.974	14.423	18.753	18.753	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.015	0.010	8.237	-0.995	-0.995	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.030	0.014	13.105	0.782	0.782	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.018	0.007	14.867	1.098	1.098	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.051	-0.032	15.785	0.796	0.796	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.865	-0.932	13.891	-18.222	-18.222	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.032	-0.025	16.600	0.550	0.550	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.009	0.003	15.573	1.470	1.470	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.049	-0.007	14.240	0.173	0.173	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.801	0.889	17.566	12.263	12.263	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.034	-0.006	19.238	0.815	0.815	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.002	0.004	14.852	-0.930	-0.930	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.004	0.010	15.956	0.937	0.937	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.007	0.006	14.918	-1.361	-1.361	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.016	-0.030	14.851	1.109	1.109	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.025	0.030	14.768	-1.322	-1.322	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.012	0.001	12.857	0.437	0.437	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.016	0.011	14.973	0.580	0.580	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.951	0.959	18.130	13.283	13.283	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.002	0.003	20.062	0.765	0.765	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.000	0.017	18.951	-0.809	-0.809	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.024	-0.010	17.814	-0.756	-0.756	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.020	0.015	19.608	0.794	0.794	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.003	0.004	20.957	0.631	0.631	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.751	-0.832	20.423	-16.443	-16.443	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.766	-0.851	18.518	-16.513	-16.513	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.016	-0.023	20.931	0.629	0.629	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.094	-0.059	20.951	0.590	0.590	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.029	0.005	23.520	0.460	0.460	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.034	-0.010	23.671	-0.446	-0.446	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.083	-0.080	24.586	0.469	0.469	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.757	-0.848	21.034	-15.744	-15.744	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.939	-0.962	24.418	-12.369	-12.369	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.056	-0.009	22.930	0.511	0.511	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.765	-0.898	27.715	-10.102	-10.102	0.000	0.000	0.000	0.000
75	A	77	HIS	0	0.037	0.032	27.378	-0.349	-0.349	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.037	-0.031	27.409	-0.337	-0.337	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.800	-0.900	25.590	-11.723	-11.723	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.010	0.040	22.180	-0.619	-0.619	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.025	-0.016	22.614	-0.643	-0.643	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.790	0.867	23.987	10.727	10.727	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.039	-0.036	20.761	-0.424	-0.424	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.743	0.847	17.777	15.565	15.565	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.027	-0.054	18.907	-0.713	-0.713	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.020	0.002	21.220	0.024	0.024	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.044	-0.031	18.407	0.224	0.224	0.000	0.000	0.000	0.000
86	A	88	MET	0	0.003	0.051	16.328	-0.497	-0.497	0.000	0.000	0.000	0.000
87	A	89	MET	0	0.003	-0.004	18.587	-0.202	-0.202	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.945	0.979	21.772	12.715	12.715	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.011	-0.006	17.781	0.323	0.323	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.012	0.005	19.119	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	93	HIS	0	0.036	0.030	20.640	0.076	0.076	0.000	0.000	0.000	0.000
92	A	94	HIS	0	-0.072	-0.056	22.972	0.870	0.870	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.035	0.016	17.772	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.785	-0.861	21.702	-10.998	-10.998	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.774	0.870	18.721	15.401	15.401	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.006	0.010	22.168	0.026	0.026	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.010	-0.019	18.477	-0.731	-0.731	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.003	-0.011	20.080	0.679	0.679	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.039	0.018	19.597	-0.832	-0.832	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.003	0.007	19.157	0.721	0.721	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.018	0.009	20.024	-0.771	-0.771	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.093	0.037	18.975	0.655	0.655	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.007	-0.005	21.943	0.273	0.273	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.042	-0.007	23.983	0.169	0.169	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.020	0.012	22.953	-0.712	-0.712	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.017	0.004	23.830	0.648	0.648	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.091	0.051	24.122	-0.537	-0.537	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.048	0.008	22.357	0.035	0.035	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.023	-0.006	20.735	-0.438	-0.438	0.000	0.000	0.000	0.000
110	A	112	MET	0	-0.072	-0.006	21.688	0.013	0.013	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.013	-0.025	24.150	0.225	0.225	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.001	0.009	17.072	0.077	0.077	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.016	0.008	21.673	0.013	0.013	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.040	-0.017	23.144	0.299	0.299	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.011	0.015	23.210	0.324	0.324	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.086	-0.019	21.020	-0.495	-0.495	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.761	-0.847	23.395	-11.795	-11.795	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.025	-0.028	24.537	0.510	0.510	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.861	0.914	24.228	10.572	10.572	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.032	0.007	23.283	0.491	0.491	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.019	0.007	24.448	-0.511	-0.511	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.032	0.022	24.828	0.307	0.307	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.818	-0.914	26.752	-9.530	-9.530	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.811	0.907	22.988	12.748	12.748	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.067	-0.022	26.147	-0.289	-0.289	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.019	-0.027	27.159	0.442	0.442	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.015	0.013	25.378	-0.525	-0.525	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.041	0.006	28.342	0.417	0.417	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.018	0.008	29.130	-0.456	-0.456	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.000	-0.021	29.594	0.259	0.259	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.024	0.009	27.178	0.083	0.083	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.050	0.044	31.625	0.029	0.029	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.055	-0.023	33.762	0.233	0.233	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.050	-0.023	30.212	0.030	0.030	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.009	0.004	33.656	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.033	-0.005	29.589	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.012	-0.006	32.227	0.192	0.192	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.017	-0.023	30.406	-0.321	-0.321	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.832	-0.911	26.426	-11.955	-11.955	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.032	0.003	23.249	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.039	0.015	25.116	-0.206	-0.206	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.012	0.007	27.716	0.285	0.285	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.038	-0.032	29.271	0.264	0.264	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.088	-0.032	30.312	0.429	0.429	0.000	0.000	0.000	0.000
145	A	147	TYR	0	0.041	-0.008	26.135	0.103	0.103	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.021	0.026	30.877	0.225	0.225	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.047	-0.039	32.801	0.245	0.245	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.839	0.921	33.446	9.283	9.283	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.025	0.008	29.780	0.063	0.063	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.013	0.005	34.494	0.152	0.152	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.036	0.033	37.251	0.259	0.259	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.946	0.948	39.192	7.479	7.479	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.001	0.004	40.725	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.932	0.953	38.290	7.772	7.772	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.022	0.009	36.201	-0.156	-0.156	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.025	-0.009	36.921	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.825	-0.903	39.442	-7.673	-7.673	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.008	-0.002	34.198	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.031	-0.021	35.029	-0.192	-0.192	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.054	-0.023	36.065	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.021	0.007	39.256	0.073	0.073	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.036	0.016	35.115	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.976	-0.976	34.853	-8.052	-8.052	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.848	0.925	29.603	10.099	10.099	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.023	0.026	32.387	0.227	0.227	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.031	-0.066	31.955	-0.429	-0.429	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.024	0.002	30.100	0.026	0.026	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.867	-0.938	31.632	-8.653	-8.653	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.820	-0.879	35.222	-8.291	-8.291	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.022	-0.017	31.220	0.060	0.060	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.000	-0.002	33.328	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.019	-0.008	34.599	0.130	0.130	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.050	-0.026	35.431	0.190	0.190	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.002	0.010	35.263	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.043	-0.023	30.630	-0.233	-0.233	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.022	-0.013	29.505	-0.432	-0.432	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.043	-0.022	28.381	0.127	0.127	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.895	0.943	28.100	10.524	10.524	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.022	0.028	29.136	-0.430	-0.430	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.053	-0.019	25.908	0.161	0.161	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.054	0.027	28.893	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.042	-0.043	25.154	-0.406	-0.406	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.074	-0.060	26.686	-0.324	-0.324	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.824	-0.893	27.778	-9.903	-9.903	0.000	0.000	0.000	0.000
185	A	187	TRP	0	-0.076	-0.028	20.301	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.861	-0.946	19.309	-14.957	-14.957	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.837	-0.907	21.979	-12.092	-12.092	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.855	-0.943	24.444	-10.091	-10.091	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.038	-0.014	20.065	0.021	0.021	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.793	0.893	20.072	12.861	12.861	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.040	-0.032	21.607	0.256	0.256	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.053	-0.021	24.336	0.307	0.307	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.042	0.008	20.140	0.116	0.116	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.838	-0.903	20.633	-13.448	-13.448	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.938	0.980	22.925	10.004	10.004	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.020	-0.021	23.668	0.246	0.246	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.088	-0.045	21.156	0.011	0.011	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.041	0.022	23.006	0.037	0.037	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.052	-0.027	26.348	0.488	0.488	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.000	0.000	27.305	-0.346	-0.346	0.000	0.000	0.000	0.000
201	A	203	THR	0	0.057	0.038	23.096	0.083	0.083	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.901	0.952	25.968	11.233	11.233	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.044	0.024	28.535	0.085	0.085	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.014	0.005	25.955	0.112	0.112	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.041	0.020	26.603	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.048	-0.026	27.296	0.094	0.094	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.020	0.005	30.174	0.204	0.204	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.828	0.912	23.140	12.775	12.775	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.822	0.899	28.032	10.505	10.505	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.005	0.000	30.713	0.152	0.152	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.015	-0.007	30.921	0.241	0.241	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.884	0.937	26.968	11.199	11.199	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.865	-0.954	32.395	-8.547	-8.547	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.065	-0.034	35.680	0.310	0.310	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.865	-0.915	32.066	-9.468	-9.468	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.984	-0.980	32.684	-9.716	-9.716	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.073	-0.026	37.026	0.243	0.243	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.002	-0.007	40.033	0.054	0.054	0.000	0.000	0.000	0.000
219	A	221	PHE	0	0.054	0.015	43.338	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.855	-0.936	44.600	-6.579	-6.579	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.881	0.941	40.136	7.553	7.553	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.013	-0.009	37.417	-0.211	-0.211	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.031	0.022	40.743	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.931	-0.967	42.645	-7.103	-7.103	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.826	0.938	36.822	7.852	7.852	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.864	-0.935	37.962	-7.763	-7.763	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.025	0.013	39.314	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.773	-0.844	36.581	-8.330	-8.330	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.045	-0.036	34.924	-0.279	-0.279	0.000	0.000	0.000	0.000
230	A	232	GLN	0	0.015	0.001	35.957	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.789	0.860	36.743	8.205	8.205	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.049	-0.022	32.317	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.009	0.003	34.343	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.001	-0.001	35.360	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.045	-0.025	36.051	0.154	0.154	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.050	-0.033	31.426	-0.163	-0.163	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.034	-0.057	31.329	0.425	0.425	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.789	-0.908	29.632	-10.008	-10.008	0.000	0.000	0.000	0.000
239	A	241	HIS	0	0.006	0.022	33.004	0.094	0.094	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.885	0.940	34.807	8.667	8.667	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.735	-0.832	33.659	-8.177	-8.177	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.005	0.002	36.441	0.132	0.132	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.021	-0.012	37.770	0.201	0.201	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.920	0.961	39.427	7.429	7.429	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.032	0.016	38.085	0.137	0.137	0.000	0.000	0.000	0.000
246	A	248	PHE	0	-0.031	-0.006	40.238	0.141	0.141	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.040	-0.031	42.913	0.155	0.155	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.854	-0.908	41.663	-7.162	-7.162	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.871	0.948	44.476	6.660	6.660	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.767	0.846	36.568	7.878	7.878	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.949	0.971	33.923	8.709	8.709	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.009	-0.003	34.756	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.038	-0.022	28.754	-0.177	-0.177	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.021	-0.011	29.601	0.063	0.063	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.004	-0.011	26.533	-0.327	-0.327	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.028	0.021	25.318	-0.473	-0.473	0.000	0.000	0.000	0.000
257	A	259	ASN	-1	-0.816	-0.863	25.745	-9.854	-9.854	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)