FMO DATABASE

FMODB ID: Y1ZR2

Calculation Name: 3E02-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E02

Chain ID: A

ChEMBL ID:

UniProt ID: Q13I95

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4741368.894703
FMO2-HF: Nuclear repulsion	4620376.417285
FMO2-HF: Total energy	-120992.477417
FMO2-MP2: Total energy	-121340.913558

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.
-254.704	-246.283	50.296	-24.678	-34.041	-0.258

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 : 0.728 / q_NPA : 0.869

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	GLN	0	0.028	0.020	2.149	0.626	3.724	2.823	-2.523	-3.397	-0.011
4	A	4	SER	0	0.000	-0.014	3.086	4.522	4.013	0.008	0.993	-0.492	0.000
217	A	217	ARG	1	0.933	0.970	2.806	40.567	40.610	3.722	-1.138	-2.628	0.009
218	A	218	THR	0	-0.030	-0.022	4.988	-7.620	-7.524	-0.001	-0.004	-0.092	0.000
221	A	221	ASP	-1	-0.822	-0.890	1.717	-124.457	-125.631	14.817	-7.744	-5.900	-0.096
222	A	222	ARG	1	0.884	0.938	3.842	28.896	29.048	0.000	-0.088	-0.064	-0.001
225	A	225	GLY	0	0.036	0.033	3.730	-0.835	-0.384	0.001	-0.274	-0.178	-0.001
226	A	226	GLN	0	-0.068	-0.056	1.850	-64.137	-65.786	13.190	-5.819	-5.723	-0.073
227	A	227	ASP	-1	-0.890	-0.926	3.708	-31.757	-31.610	0.001	-0.039	-0.109	0.000
228	A	228	TYR	0	-0.038	-0.054	2.345	4.799	9.533	6.685	-4.844	-6.576	-0.049
229	A	229	TYR	0	0.019	0.014	3.090	-15.524	-13.507	0.230	-1.061	-1.185	-0.008
230	A	230	LEU	0	0.032	0.012	2.640	1.017	1.423	4.060	-1.239	-3.227	0.002
231	A	231	SER	0	-0.035	-0.031	3.984	1.852	1.916	0.002	0.076	-0.142	0.000
249	A	249	LEU	0	-0.067	-0.022	4.802	-1.898	-1.675	0.000	-0.068	-0.154	0.000
250	A	250	GLY	0	0.016	0.007	2.211	-9.210	-8.578	3.207	-1.525	-2.314	-0.021
251	A	251	GLY	0	0.007	0.002	2.732	-3.151	-3.369	1.524	0.473	-1.779	-0.009
252	A	252	ASN	0	-0.035	-0.020	4.338	3.120	3.028	0.027	0.146	-0.081	0.000
5	A	5	LYS	1	0.814	0.896	5.474	33.221	33.221	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.872	0.957	8.398	18.944	18.944	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.007	-0.003	7.553	-1.899	-1.899	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.025	-0.001	9.732	1.706	1.706	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.013	0.001	11.632	-0.460	-0.460	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.010	-0.009	13.310	0.410	0.410	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.046	-0.021	15.673	0.375	0.375	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.013	0.011	18.712	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.011	20.545	0.380	0.380	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.020	-0.020	24.170	0.366	0.366	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.028	0.020	24.409	0.110	0.110	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.007	-0.015	25.185	0.324	0.324	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.003	0.015	23.789	0.337	0.337	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.022	-0.026	24.300	0.398	0.398	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.011	-0.037	29.146	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.025	0.001	32.901	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.053	-0.028	35.286	0.170	0.170	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.097	-0.017	31.096	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.033	0.004	30.788	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.031	0.000	33.203	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.007	-0.001	31.010	0.180	0.180	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.048	-0.002	28.808	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.016	-0.001	28.333	0.252	0.252	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.015	0.011	31.138	-0.186	-0.186	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.007	-0.025	33.873	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.027	0.007	32.836	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.799	-0.911	33.013	-8.143	-8.143	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.871	-0.917	32.790	-8.411	-8.411	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.003	0.005	27.853	-0.252	-0.252	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.016	0.012	28.866	-0.321	-0.321	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.858	0.927	30.223	8.786	8.786	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.795	-0.868	27.244	-10.022	-10.022	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.039	0.013	25.051	-0.334	-0.334	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.018	0.013	25.115	-0.341	-0.341	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.000	0.006	26.478	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.048	-0.033	22.152	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.038	0.014	21.979	-0.425	-0.425	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.943	-0.974	22.548	-9.969	-9.969	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.083	-0.037	22.682	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.001	-0.013	19.180	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.073	-0.031	17.725	-0.767	-0.767	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.042	0.031	15.505	0.431	0.431	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.032	0.001	13.518	0.163	0.163	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.000	0.002	17.875	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.016	-0.004	18.166	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.022	-0.015	20.222	0.475	0.475	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.036	-0.031	22.411	0.201	0.201	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.029	0.030	26.328	0.140	0.140	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.763	0.856	28.415	9.609	9.609	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.771	-0.876	32.899	-7.453	-7.453	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.003	-0.019	36.691	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.039	-0.003	38.056	0.119	0.119	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.056	-0.051	38.595	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.073	0.033	35.140	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.892	0.960	33.687	7.458	7.458	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.002	0.007	29.652	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.006	-0.018	31.153	0.184	0.184	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.008	-0.010	26.212	-0.221	-0.221	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.832	-0.920	30.942	-8.240	-8.240	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.013	-0.013	32.076	-0.146	-0.146	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.867	-0.923	33.135	-8.062	-8.062	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.121	-0.065	33.741	0.082	0.082	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.015	0.003	26.018	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.010	0.008	31.240	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.879	0.941	33.524	8.001	8.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.004	-0.013	27.345	0.083	0.083	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.022	0.002	26.454	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.058	0.023	29.553	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.019	-0.003	32.093	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.052	-0.019	26.186	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.878	0.934	27.698	9.936	9.936	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.942	-0.962	28.735	-9.029	-9.029	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.854	0.923	30.313	9.269	9.269	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.044	-0.018	24.947	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.808	-0.899	23.145	-12.091	-12.091	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.005	-0.005	20.960	-0.598	-0.598	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.011	16.085	0.274	0.274	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.018	-0.004	20.085	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.045	-0.052	16.557	0.195	0.195	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.005	-0.001	20.372	0.407	0.407	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.003	0.013	21.350	-0.561	-0.561	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.017	-0.018	20.652	0.496	0.496	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.025	-0.002	22.515	0.129	0.129	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.028	0.013	23.402	0.405	0.405	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.009	-0.036	26.438	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.027	-0.015	25.699	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.006	-0.009	29.238	0.324	0.324	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.051	0.039	29.772	0.056	0.056	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.022	-0.046	30.278	-0.309	-0.309	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.014	-0.017	25.989	-0.158	-0.158	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.835	-0.906	29.253	-9.427	-9.427	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.824	-0.879	31.608	-8.919	-8.919	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.771	0.860	23.564	11.539	11.539	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.007	24.642	-0.390	-0.390	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.014	0.017	27.510	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.000	-0.001	27.422	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.049	0.029	24.221	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.851	0.894	26.120	9.892	9.892	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.045	-0.011	28.709	0.130	0.130	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.021	0.009	27.108	0.139	0.139	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.939	0.980	26.302	10.415	10.415	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.054	0.051	22.345	0.031	0.031	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.732	-0.841	19.704	-14.196	-14.196	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.037	-0.023	15.781	-0.740	-0.740	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.037	0.023	18.249	0.897	0.897	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.039	0.037	16.775	-0.725	-0.725	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.046	0.005	16.046	1.000	1.000	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.010	0.012	16.047	-1.037	-1.037	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.002	0.023	13.737	0.836	0.836	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.060	0.012	16.742	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.055	-0.005	19.661	0.480	0.480	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	0.002	20.204	-0.363	-0.363	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.023	0.017	23.447	0.345	0.345	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.033	0.006	21.202	-0.391	-0.391	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.063	0.055	25.750	0.526	0.526	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.041	0.005	26.512	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.031	-0.027	29.090	0.273	0.273	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.011	-0.018	29.542	0.031	0.031	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.020	-0.011	30.203	0.119	0.119	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.027	0.000	32.147	0.189	0.189	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.035	-0.014	35.351	0.242	0.242	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.911	0.963	29.362	9.528	9.528	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.047	0.032	33.289	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.852	-0.906	38.776	-7.024	-7.024	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.077	-0.042	42.109	0.097	0.097	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.011	-0.025	35.957	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.926	0.988	39.515	7.555	7.555	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.019	-0.006	38.885	0.145	0.145	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.872	-0.931	40.747	-6.839	-6.839	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.072	-0.045	33.392	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.735	-0.831	36.381	-8.107	-8.107	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.880	0.931	36.313	7.186	7.186	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.003	-0.012	37.756	-0.133	-0.133	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.004	0.007	29.361	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.021	0.012	31.687	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.015	-0.007	33.571	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.034	0.025	35.578	0.048	0.048	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.032	-0.029	29.864	-0.155	-0.155	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.821	0.899	30.764	7.841	7.841	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.943	-0.956	32.911	-8.637	-8.637	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.010	0.016	26.842	0.035	0.035	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.015	0.003	26.540	-0.311	-0.311	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.006	0.003	21.670	0.222	0.222	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.038	-0.042	24.226	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.036	0.011	21.480	0.213	0.213	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.020	0.011	22.692	-0.478	-0.478	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.050	0.024	19.617	0.031	0.031	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.054	0.019	23.607	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.000	0.027	25.068	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.029	0.018	18.941	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.779	-0.861	21.908	-12.901	-12.901	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.767	0.867	23.386	10.106	10.106	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.022	0.006	22.991	0.153	0.153	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.022	-0.013	16.551	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.006	-0.009	21.336	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.835	-0.902	24.489	-10.274	-10.274	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.005	0.006	22.190	0.244	0.244	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.082	0.059	21.475	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.023	-0.007	22.239	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.132	-0.081	24.570	0.395	0.395	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.030	0.013	22.265	0.193	0.193	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.062	-0.009	19.687	-0.282	-0.282	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.826	0.896	13.970	19.274	19.274	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.010	-0.019	14.752	0.741	0.741	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.763	-0.838	12.536	-18.663	-18.663	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.020	-0.016	10.581	1.101	1.101	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.844	-0.919	11.660	-18.715	-18.715	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.067	-0.038	11.187	0.220	0.220	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.023	-0.019	13.284	-0.256	-0.256	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.812	-0.906	15.216	-15.776	-15.776	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.005	-0.014	12.719	-1.022	-1.022	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.003	-0.002	13.992	-0.907	-0.907	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.009	0.007	14.333	-0.430	-0.430	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.031	0.024	8.735	-0.379	-0.379	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.013	-0.005	12.153	-0.810	-0.810	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.065	-0.049	14.849	0.675	0.675	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.004	0.003	10.552	0.728	0.728	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.036	0.015	12.411	0.109	0.109	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.042	0.038	13.575	1.001	1.001	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.008	-0.020	16.314	0.949	0.949	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.000	0.019	11.262	0.490	0.490	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.945	-0.973	14.484	-20.004	-20.004	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.703	0.802	16.662	14.482	14.482	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.907	0.971	16.508	19.189	19.189	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.009	0.004	18.214	0.661	0.661	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.038	-0.027	14.258	0.268	0.268	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.869	-0.934	14.551	-19.571	-19.571	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.014	0.020	10.003	-0.572	-0.572	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.066	-0.034	8.614	1.664	1.664	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.023	-0.006	7.656	2.117	2.117	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.029	0.011	7.002	-4.469	-4.469	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.004	0.002	5.767	2.476	2.476	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.005	0.012	7.549	-2.006	-2.006	0.000	0.000	0.000	0.000
198	A	198	CYS	0	-0.040	-0.015	7.956	0.412	0.412	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.014	0.000	10.748	0.665	0.665	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.027	0.004	10.904	0.314	0.314	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.033	-0.029	16.255	0.527	0.527	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.008	0.005	19.576	0.686	0.686	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.028	-0.010	21.798	-0.163	-0.163	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.001	-0.014	23.830	0.410	0.410	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.006	0.014	19.765	-0.171	-0.171	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.015	0.003	14.641	0.426	0.426	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.051	0.023	18.399	0.270	0.270	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.030	-0.023	17.175	-0.860	-0.860	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.887	-0.938	17.798	-13.612	-13.612	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.006	-0.027	14.155	-0.905	-0.905	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.863	-0.936	12.883	-17.571	-17.571	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.038	-0.020	13.155	-1.523	-1.523	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.011	0.012	7.538	-1.261	-1.261	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.009	0.003	8.696	-2.770	-2.770	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.003	0.022	8.569	-3.988	-3.988	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.001	-0.008	9.371	-1.502	-1.502	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.063	-0.034	7.143	-0.990	-0.990	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.047	0.024	5.286	0.640	0.640	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.040	-0.010	7.470	2.873	2.873	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.030	0.017	5.457	2.962	2.962	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.003	0.011	7.599	-0.245	-0.245	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.034	0.039	10.137	0.835	0.835	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.015	13.929	-0.274	-0.274	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.046	0.033	16.399	0.495	0.495	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.004	-0.019	20.192	0.212	0.212	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.883	0.928	21.519	11.168	11.168	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.013	0.001	18.007	0.245	0.245	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.038	0.037	16.814	-0.503	-0.503	0.000	0.000	0.000	0.000
240	A	240	MET	0	0.018	0.015	15.650	-0.732	-0.732	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.004	15.324	-0.580	-0.580	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.039	0.019	12.379	-0.676	-0.676	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.016	0.008	11.134	-1.345	-1.345	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.003	-0.021	10.545	-0.775	-0.775	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.026	-0.005	10.124	-0.788	-0.788	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.020	-0.031	7.034	-2.469	-2.469	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.030	0.023	5.579	-2.537	-2.537	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.011	-0.002	6.237	-1.562	-1.562	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.005	0.015	7.844	0.156	0.156	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.801	0.892	11.087	15.905	15.905	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.037	-0.019	14.155	0.240	0.240	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.058	0.031	17.550	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.023	-0.011	21.215	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.793	-0.866	21.294	-12.531	-12.531	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.753	-0.865	18.069	-14.308	-14.308	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.052	-0.053	21.019	0.295	0.295	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.030	0.039	23.124	0.037	0.037	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.028	0.004	25.099	0.314	0.314	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.065	0.060	24.237	-0.454	-0.454	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.029	-0.023	24.449	-0.329	-0.329	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.958	0.982	25.933	9.708	9.708	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.012	0.001	27.827	0.187	0.187	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.013	0.009	28.842	0.361	0.361	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.034	0.005	28.614	-0.349	-0.349	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.029	-0.027	26.110	0.079	0.079	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.043	-0.037	28.235	0.093	0.093	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.018	-0.030	28.185	0.074	0.074	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.000	-0.024	23.575	-0.629	-0.629	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.037	0.019	23.086	-0.462	-0.462	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.895	-0.937	23.782	-9.810	-9.810	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.007	-0.030	20.272	-0.469	-0.469	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.036	0.027	18.832	-0.465	-0.465	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.999	0.991	18.983	9.970	9.970	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.804	0.903	19.321	11.473	11.473	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.046	0.006	12.819	-0.066	-0.066	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.878	0.939	15.272	12.450	12.450	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.943	0.976	16.664	11.196	11.196	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.038	-0.012	13.929	0.058	0.058	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.003	-0.003	11.276	-0.510	-0.510	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.836	-0.911	13.563	-13.407	-13.407	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.957	-0.977	16.448	-12.001	-12.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.104	-0.048	11.148	-0.053	-0.053	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.056	-0.023	13.161	-0.498	-0.498	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.068	-0.021	8.361	-1.019	-1.019	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.796	-0.895	11.420	-14.795	-14.795	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.025	-0.017	11.662	-1.395	-1.395	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.043	-0.020	12.245	0.063	0.063	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.031	14.169	0.727	0.727	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.027	0.009	16.454	-1.047	-1.047	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.788	-0.887	17.493	-14.017	-14.017	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.869	-0.906	14.013	-17.221	-17.221	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.026	0.000	12.961	-1.467	-1.467	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.747	0.849	13.613	12.582	12.582	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.032	-0.013	15.000	-0.481	-0.481	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.149	-0.064	7.925	-0.906	-0.906	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.018	-0.009	10.303	-1.918	-1.918	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.870	0.951	12.247	21.330	21.330	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.016	-0.023	15.180	0.079	0.079	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.771	0.873	17.867	12.189	12.189	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.031	0.030	21.144	0.422	0.422	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.013	-0.006	22.807	0.218	0.218	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.055	-0.031	25.004	0.110	0.110	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.899	-0.940	25.509	-10.309	-10.309	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.048	-0.021	25.312	-0.332	-0.332	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.074	-0.045	27.864	0.256	0.256	0.000	0.000	0.000	0.000
310	A	310	PHE	-1	-0.779	-0.877	25.342	-9.693	-9.693	0.000	0.000	0.000	0.000

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