FMO DATABASE

FMODB ID: 5RK2Z

Calculation Name: 2EKC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EKC

Chain ID: A

ChEMBL ID:

UniProt ID: O67502

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3688891.875132
FMO2-HF: Nuclear repulsion	3586086.882304
FMO2-HF: Total energy	-102804.992828
FMO2-MP2: Total energy	-103106.875609

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-222.184	-223.763	25.328	-11.114	-12.632	-0.126

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.717 / q_NPA : 0.852

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	3	ARG	1	0.872	0.900	3.620	21.252	21.446	0.051	0.772	-1.017	0.001
4	A	4	ILE	0	0.013	0.023	4.258	4.245	4.464	-0.001	-0.025	-0.194	0.000
5	A	5	SER	0	-0.004	-0.017	2.080	-9.130	-9.055	4.802	-2.360	-2.518	-0.020
6	A	6	ASP	-1	-0.890	-0.927	3.961	-47.676	-47.559	0.001	-0.058	-0.059	0.000
119	A	119	ARG	1	0.836	0.937	4.224	29.520	29.707	0.003	-0.032	-0.158	0.000
147	A	147	VAL	0	-0.057	-0.032	3.090	-0.607	-1.354	2.742	-0.392	-1.602	-0.001
148	A	148	LEU	0	-0.054	-0.015	5.193	-1.197	-1.014	0.000	-0.025	-0.157	0.000
149	A	149	SER	0	-0.010	-0.049	4.111	1.896	2.024	-0.001	-0.012	-0.114	0.000
171	A	171	ASP	-1	-0.871	-0.909	4.033	-39.539	-39.417	0.000	-0.019	-0.103	0.000
172	A	172	GLU	-1	-0.809	-0.892	1.740	-124.572	-126.647	17.732	-8.958	-6.699	-0.106
173	A	173	MET	0	-0.010	0.006	4.810	1.422	1.440	-0.001	-0.005	-0.011	0.000
7	A	7	LYS	1	0.862	0.917	6.065	30.237	30.237	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.020	6.966	3.828	3.828	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.092	-0.047	6.505	4.044	4.044	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.827	-0.895	9.143	-21.214	-21.214	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.052	-0.026	11.684	2.236	2.236	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.962	0.991	9.914	29.972	29.972	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.998	-0.990	13.481	-18.609	-18.609	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.833	0.911	15.398	18.812	18.812	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.919	0.983	17.132	15.660	15.660	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.836	-0.934	16.680	-15.816	-15.816	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.842	0.925	15.570	15.532	15.532	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	-0.016	12.726	0.445	0.445	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.008	14.885	0.710	0.710	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.007	13.896	-0.703	-0.703	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.010	-0.020	16.393	1.231	1.231	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.045	-0.030	18.665	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.010	-0.020	20.573	0.918	0.918	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.013	0.012	22.295	-0.512	-0.512	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.003	0.002	22.313	0.351	0.351	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.029	-0.005	25.213	0.252	0.252	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.038	0.021	28.495	0.450	0.450	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.012	-0.020	29.742	-0.272	-0.272	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.750	-0.865	32.218	-8.986	-8.986	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.026	0.014	24.495	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.815	-0.891	28.875	-9.511	-9.511	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.039	-0.056	30.340	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.032	-0.001	26.887	-0.339	-0.339	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.041	0.016	24.036	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.801	0.898	26.227	9.086	9.086	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.019	0.006	27.140	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.046	-0.005	19.938	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.818	0.901	22.384	11.655	11.655	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.805	-0.874	23.897	-11.510	-11.510	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.017	0.005	20.937	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.007	0.016	17.396	-0.528	-0.528	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.864	0.929	20.531	11.128	11.128	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.163	-0.098	23.269	0.427	0.427	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.007	0.010	19.855	0.214	0.214	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.003	16.619	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.804	-0.872	13.540	-19.519	-19.519	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.013	-0.020	9.792	-2.120	-2.120	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	-0.003	13.139	1.676	1.676	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.865	-0.940	14.444	-19.563	-19.563	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.018	-0.022	16.396	1.295	1.295	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.027	0.015	18.499	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.002	-0.019	20.622	0.581	0.581	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.003	-0.011	22.330	0.073	0.073	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.014	-0.015	25.162	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.000	-0.015	27.171	0.136	0.136	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.936	-0.960	29.336	-9.407	-9.407	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.006	0.013	27.336	-0.300	-0.300	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.009	-0.013	27.540	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.004	0.002	24.443	0.115	0.115	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.771	-0.831	24.622	-12.991	-12.991	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.026	0.011	26.846	0.427	0.427	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.040	-0.001	29.551	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.042	-0.026	30.183	0.071	0.071	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.010	0.008	25.224	0.099	0.099	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.033	-0.007	28.637	0.247	0.247	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.018	0.007	30.691	0.134	0.134	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.012	-0.009	28.528	0.131	0.131	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.025	0.004	24.415	0.184	0.184	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.865	-0.920	29.253	-8.354	-8.354	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.049	-0.034	32.995	0.193	0.193	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.006	0.014	28.783	0.142	0.142	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.010	0.001	28.906	0.056	0.056	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.805	0.898	31.849	8.473	8.473	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.095	-0.045	32.545	0.455	0.455	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.021	-0.001	32.741	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.073	-0.026	26.339	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.827	0.883	26.783	10.473	10.473	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.002	-0.001	17.687	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.874	-0.958	21.783	-11.967	-11.967	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.753	-0.848	22.910	-11.010	-11.010	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.005	-0.005	19.544	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.003	0.002	16.419	-0.642	-0.642	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.850	-0.920	18.878	-12.852	-12.852	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.054	-0.006	20.339	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.009	-0.021	15.257	-0.570	-0.570	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.774	-0.887	16.658	-14.285	-14.285	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.087	-0.038	17.696	0.284	0.284	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.022	0.005	18.470	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.768	0.891	11.021	22.676	22.676	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.808	0.886	15.302	13.320	13.320	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.857	-0.907	17.863	-12.570	-12.570	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.009	-0.007	16.920	0.196	0.196	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.013	0.017	13.579	-1.018	-1.018	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.850	-0.929	11.051	-24.650	-24.650	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.040	-0.004	10.801	-2.347	-2.347	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.006	8.061	0.318	0.318	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.046	-0.023	10.130	2.082	2.082	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.027	0.011	9.322	-1.477	-1.477	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.021	-0.008	12.434	1.634	1.634	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.002	0.027	15.110	-0.306	-0.306	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.005	-0.032	16.940	1.035	1.035	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.010	-0.020	19.348	-0.247	-0.247	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.002	-0.049	19.356	-0.477	-0.477	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.002	0.001	21.573	0.043	0.043	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.036	-0.025	22.309	0.205	0.205	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.013	0.016	17.002	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.017	0.007	20.815	0.181	0.181	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.937	0.971	23.196	11.246	11.246	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.086	-0.033	21.214	0.432	0.432	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.023	0.023	22.227	0.158	0.158	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.060	0.024	17.277	-0.380	-0.380	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.758	-0.854	16.739	-16.434	-16.434	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.919	0.973	16.673	11.201	11.201	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.055	0.025	16.173	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.011	0.009	12.586	-0.744	-0.744	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.921	0.969	12.942	13.191	13.191	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.020	-0.011	14.197	-0.331	-0.331	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.025	-0.008	13.278	0.038	0.038	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.909	-0.968	11.233	-15.420	-15.420	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.798	0.897	13.671	13.955	13.955	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.011	0.020	11.210	0.266	0.266	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.011	0.003	10.874	-1.021	-1.021	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.780	-0.886	6.857	-31.879	-31.879	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.050	0.021	6.798	-3.574	-3.574	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.041	-0.032	8.923	2.313	2.313	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.043	0.029	12.066	-1.103	-1.103	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.001	-0.013	14.773	0.855	0.855	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.034	-0.007	17.631	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.814	-0.917	20.484	-12.786	-12.786	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.033	-0.009	16.675	0.295	0.295	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.029	20.761	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.034	-0.033	21.497	-0.491	-0.491	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.919	-0.971	21.643	-12.140	-12.140	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.835	-0.895	21.212	-12.335	-12.335	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.039	-0.017	17.544	-0.676	-0.676	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.841	-0.909	16.108	-18.517	-18.517	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.930	-0.955	15.752	-14.208	-14.208	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.013	0.001	14.488	-0.634	-0.634	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.854	0.911	11.850	18.011	18.011	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.018	0.002	10.945	-1.631	-1.631	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.018	-0.020	11.949	-0.652	-0.652	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.002	0.010	9.660	0.282	0.282	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.975	0.995	6.983	24.475	24.475	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.760	0.876	7.666	15.000	15.000	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.048	-0.047	9.559	0.550	0.550	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.012	-0.031	6.075	4.258	4.258	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.015	0.009	8.852	-2.361	-2.361	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.057	-0.013	10.852	2.288	2.288	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.031	0.014	13.926	-0.387	-0.387	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.036	-0.024	17.148	0.503	0.503	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.032	0.017	19.319	0.244	0.244	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.038	0.014	22.742	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.043	-0.020	25.334	0.200	0.200	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	0.012	21.708	0.092	0.092	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.044	0.009	23.760	-0.192	-0.192	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.878	0.910	22.520	12.482	12.482	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.947	0.971	21.373	10.952	10.952	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.954	0.987	19.746	14.071	14.071	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.083	0.039	17.788	-0.663	-0.663	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.972	0.997	16.716	15.196	15.196	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.042	-0.029	15.928	-0.856	-0.856	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.020	-0.001	14.560	-0.578	-0.578	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.050	-0.015	12.104	-3.528	-3.528	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.956	-0.994	11.084	-20.904	-20.904	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.044	-0.019	10.889	-1.319	-1.319	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.029	0.031	9.088	-0.341	-0.341	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	-0.017	8.187	1.621	1.621	0.000	0.000	0.000	0.000
175	A	175	TYR	-1	-0.862	-0.926	11.925	-16.369	-16.369	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.034	-0.022	14.961	0.882	0.882	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.035	0.026	18.328	0.256	0.256	0.000	0.000	0.000	0.000
178	A	178	SER	-1	-0.767	-0.908	21.550	-12.437	-12.437	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.024	0.019	24.196	0.624	0.624	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.002	-0.025	26.686	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.039	0.026	28.986	0.096	0.096	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.096	-0.067	29.938	0.337	0.337	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.033	0.020	33.222	-0.129	-0.129	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.034	0.019	34.988	-0.170	-0.170	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.024	-0.009	36.284	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.863	0.918	30.028	9.981	9.981	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.792	-0.845	30.082	-9.857	-9.857	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.729	0.830	28.406	10.754	10.754	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.013	0.042	21.854	0.271	0.271	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.028	0.010	24.866	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.024	-0.081	26.554	0.630	0.630	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.788	-0.905	27.373	-11.458	-11.458	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.807	0.897	28.024	9.991	9.991	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.003	0.017	21.530	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.850	0.920	23.475	11.338	11.338	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.849	0.905	23.624	10.817	10.817	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.762	0.897	21.759	12.701	12.701	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.046	0.019	18.158	-0.577	-0.577	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.815	-0.886	19.581	-12.774	-12.774	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.813	-0.902	21.229	-12.883	-12.883	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.060	-0.051	11.815	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.802	0.860	14.061	19.201	19.201	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.867	-0.910	17.802	-13.394	-13.394	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.110	-0.059	17.628	0.287	0.287	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.871	-0.922	10.789	-22.543	-22.543	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.786	0.881	6.935	32.602	32.602	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.004	0.024	7.392	2.946	2.946	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.019	-0.009	10.338	-0.916	-0.916	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.029	-0.001	12.265	0.796	0.796	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.005	-0.012	14.821	0.352	0.352	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.047	0.016	18.521	0.058	0.058	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.031	0.009	20.839	0.601	0.601	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.007	0.003	24.223	0.053	0.053	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.004	0.020	22.516	0.201	0.201	0.000	0.000	0.000	0.000
215	A	216	SER	-1	-0.811	-0.913	25.742	-10.758	-10.758	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.795	0.890	28.279	10.043	10.043	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.924	0.953	26.992	10.253	10.253	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.915	-0.963	27.145	-10.463	-10.463	0.000	0.000	0.000	0.000
219	A	220	HIS	-1	-0.689	-0.819	26.680	-10.956	-10.956	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.020	0.008	23.022	-0.417	-0.417	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.825	0.903	22.920	12.130	12.130	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.959	-0.983	24.707	-10.914	-10.914	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.039	-0.008	20.371	-0.231	-0.231	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.042	0.023	19.804	-0.601	-0.601	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.067	-0.042	20.451	-0.365	-0.365	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.014	-0.027	20.812	0.116	0.116	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.013	0.013	17.286	-0.745	-0.745	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.757	-0.847	12.691	-22.532	-22.532	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.011	-0.009	14.266	-0.860	-0.860	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.029	-0.002	15.780	0.449	0.449	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.032	0.022	16.267	-0.389	-0.389	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.022	-0.009	18.879	0.995	0.995	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.092	0.039	21.561	-0.400	-0.400	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.030	-0.007	23.849	0.274	0.274	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.023	0.003	27.328	0.391	0.391	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.021	0.019	22.430	0.391	0.391	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.050	0.014	25.836	0.351	0.351	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.941	0.973	28.349	9.501	9.501	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.027	-0.001	29.805	0.412	0.412	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.042	0.020	28.579	0.264	0.264	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.013	0.001	30.742	0.231	0.231	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.086	-0.049	33.515	0.193	0.193	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.892	0.943	33.767	8.966	8.966	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.893	0.974	33.978	8.768	8.768	0.000	0.000	0.000	0.000
245	A	246	ILE	0	0.017	-0.005	29.518	-0.230	-0.230	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.893	-0.944	30.443	-9.246	-9.246	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.886	-0.954	31.597	-9.179	-9.179	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.033	-0.003	26.080	-0.198	-0.198	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.042	0.013	26.886	-0.450	-0.450	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.037	-0.030	27.407	-0.437	-0.437	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.037	0.021	27.296	-0.103	-0.103	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.024	-0.008	22.133	-0.243	-0.243	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.942	0.974	23.937	10.143	10.143	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.953	-0.973	25.698	-10.341	-10.341	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.008	-0.022	23.463	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.837	0.906	17.124	17.467	17.467	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.922	-0.948	22.573	-11.183	-11.183	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.030	-0.009	24.750	0.235	0.235	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.074	-0.025	18.497	-0.101	-0.101	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.897	0.955	19.985	13.637	13.637	0.000	0.000	0.000	0.000
261	A	262	GLU	-2	-1.747	-1.856	21.274	-27.944	-27.944	0.000	0.000	0.000	0.000

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