FMO DATABASE

FMODB ID: ZZRQN

Calculation Name: 1JJI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JJI

Chain ID: A

ChEMBL ID:

UniProt ID: O28558

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5018648.747836
FMO2-HF: Nuclear repulsion	4894919.797484
FMO2-HF: Total energy	-123728.950351
FMO2-MP2: Total energy	-124093.397168

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.
-137.309	-140.265	21.858	-8.174	-10.727	-0.004

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 : 0.824 / q_NPA : 0.931

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	ASP	0	-0.004	-0.017	3.587	1.050	2.379	0.002	-0.566	-0.765	-0.001
4	A	4	MET	0	-0.021	-0.021	2.391	-11.452	-10.725	2.773	-0.737	-2.763	-0.004
5	A	5	PRO	0	-0.012	0.003	3.464	-3.111	-2.465	0.041	-0.141	-0.546	-0.002
6	A	6	ILE	0	0.012	0.011	3.450	2.120	2.553	0.013	-0.116	-0.329	-0.001
11	A	11	TYR	0	-0.039	-0.048	2.161	-6.351	-12.839	19.028	-6.426	-6.114	0.005
208	A	208	TRP	0	0.045	0.015	3.801	-2.228	-1.831	0.001	-0.188	-0.210	-0.001
7	A	7	ASP	-1	-0.856	-0.937	6.544	-22.124	-22.124	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.013	-0.012	7.816	-2.358	-2.358	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.021	0.012	8.819	-0.694	-0.694	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.014	-0.005	7.219	0.937	0.937	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.032	-0.013	7.607	1.344	1.344	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.012	-0.001	10.500	1.782	1.782	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.011	0.008	7.043	0.127	0.127	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.895	-0.950	8.600	-20.762	-20.762	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.029	-0.004	11.901	1.613	1.613	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.010	-0.026	8.688	1.318	1.318	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.956	-0.962	10.089	-25.007	-25.007	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.050	-0.037	11.769	1.805	1.805	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.001	14.265	1.303	1.303	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.006	0.010	16.028	-0.690	-0.690	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.859	0.920	12.822	20.958	20.958	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.054	0.000	17.473	0.789	0.789	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.901	-0.946	18.367	-16.355	-16.355	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.033	-0.013	18.103	0.369	0.369	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.011	-0.007	21.458	0.589	0.589	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.012	0.000	25.472	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.010	-0.015	28.212	0.337	0.337	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.074	0.028	26.440	-0.222	-0.222	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.886	0.944	27.176	9.366	9.366	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.850	-0.913	28.025	-10.109	-10.109	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.019	0.019	18.598	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.761	0.842	24.074	10.270	10.270	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.883	-0.935	26.073	-10.458	-10.458	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.001	-0.005	23.474	-0.116	-0.116	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.010	-0.011	18.401	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.012	-0.010	22.388	-0.597	-0.597	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.882	0.951	25.219	10.501	10.501	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.005	0.010	19.881	0.146	0.146	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.003	-0.011	18.106	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.801	-0.882	23.008	-10.697	-10.697	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.962	-0.960	25.502	-10.753	-10.753	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.935	0.958	19.047	15.548	15.548	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.044	-0.040	24.335	0.260	0.260	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.963	0.993	26.677	10.739	10.739	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.058	-0.029	26.122	0.437	0.437	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	-0.014	22.699	0.125	0.125	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.000	-0.041	27.349	0.076	0.076	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.071	-0.014	30.682	0.337	0.337	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.045	-0.024	28.736	0.410	0.410	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.780	-0.837	28.127	-10.870	-10.870	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.947	0.965	31.858	8.616	8.616	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.020	-0.002	35.027	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.949	-0.955	37.753	-7.439	-7.439	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.826	0.902	41.179	7.330	7.330	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.007	-0.015	36.463	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.862	-0.902	39.595	-6.962	-6.962	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.789	-0.852	37.892	-8.625	-8.625	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.764	0.862	40.505	7.169	7.169	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.012	-0.008	41.384	-0.225	-0.225	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.013	0.006	41.041	0.191	0.191	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.844	0.898	44.082	6.603	6.603	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.072	0.040	43.132	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.787	0.864	42.771	7.570	7.570	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.089	-0.050	39.623	0.211	0.211	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.001	0.007	43.131	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.836	-0.912	43.299	-7.018	-7.018	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.027	0.006	38.015	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.722	0.820	33.756	9.130	9.130	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.023	0.001	37.055	-0.246	-0.246	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.744	0.836	33.358	9.267	9.267	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.021	0.010	36.538	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.039	-0.054	32.372	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	-0.002	37.446	0.066	0.066	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.007	0.009	38.124	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.930	0.962	40.207	7.524	7.524	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.027	0.012	43.246	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.839	-0.917	45.932	-6.498	-6.498	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.031	-0.007	41.729	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.044	0.017	39.073	0.043	0.043	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.040	0.011	38.560	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.011	0.015	30.702	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.012	-0.006	35.239	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.049	-0.053	25.357	-0.335	-0.335	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.035	-0.012	29.831	0.094	0.094	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.903	0.957	26.468	10.789	10.789	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.010	0.027	23.134	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.012	-0.007	22.287	0.252	0.252	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.006	0.003	22.720	0.142	0.142	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.044	0.009	23.368	0.093	0.093	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.017	0.023	24.925	0.398	0.398	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.003	0.006	20.628	0.316	0.316	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.056	-0.033	23.126	-0.200	-0.200	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.008	-0.037	25.683	0.299	0.299	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.032	0.019	28.387	-0.267	-0.267	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.766	-0.854	29.552	-9.746	-9.746	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.025	-0.032	24.215	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.026	-0.013	23.144	-0.329	-0.329	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.704	-0.784	26.525	-9.573	-9.573	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	-0.004	26.223	0.251	0.251	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.006	-0.004	23.949	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.018	-0.006	26.885	0.189	0.189	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.854	0.919	30.374	9.676	9.676	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.847	0.923	26.345	11.901	11.901	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.018	0.013	27.815	0.144	0.144	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.049	0.051	31.207	0.223	0.223	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.823	0.890	30.402	10.122	10.122	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.096	-0.058	29.017	0.175	0.175	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.021	-0.016	33.467	0.217	0.217	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.067	-0.033	35.517	0.474	0.474	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.032	0.021	37.606	0.324	0.324	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.006	-0.008	38.635	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.028	-0.009	32.422	-0.168	-0.168	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.003	35.866	0.135	0.135	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.005	0.005	30.982	-0.184	-0.184	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.030	0.006	33.119	0.280	0.280	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.882	-0.934	32.656	-9.752	-9.752	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.101	-0.060	27.482	0.216	0.216	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.788	0.859	32.931	7.897	7.897	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.038	-0.005	28.825	-0.150	-0.150	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.031	0.040	29.356	0.331	0.331	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.034	29.059	-0.338	-0.338	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.865	-0.901	31.665	-9.698	-9.698	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.040	-0.029	34.016	0.569	0.569	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.822	0.911	31.753	9.635	9.635	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.002	0.012	32.582	0.169	0.169	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.002	0.000	34.481	0.144	0.144	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.008	-0.010	36.288	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.059	0.024	32.199	0.109	0.109	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.037	0.015	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.020	-0.003	35.325	0.148	0.148	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.731	-0.829	36.323	-8.249	-8.249	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.040	-0.009	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.007	0.016	36.267	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.740	-0.847	39.199	-7.339	-7.339	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.011	-0.012	38.235	0.152	0.152	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.016	-0.024	37.562	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.824	0.907	39.764	6.903	6.903	0.000	0.000	0.000	0.000
139	A	139	TRP	0	0.035	0.019	42.637	0.058	0.058	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.028	-0.022	39.882	0.104	0.104	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.012	-0.007	43.148	0.078	0.078	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.945	-0.979	45.255	-6.513	-6.513	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.058	-0.044	46.689	0.147	0.147	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.038	0.019	46.443	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.922	-0.970	47.505	-6.020	-6.020	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.856	-0.901	48.884	-6.557	-6.557	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.031	-0.016	42.898	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.810	0.903	45.440	6.314	6.314	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.047	-0.011	42.428	-0.153	-0.153	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.766	-0.868	43.929	-6.863	-6.863	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.012	-0.002	44.061	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.093	-0.067	45.402	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.830	0.903	40.981	7.282	7.282	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.048	0.036	39.475	-0.144	-0.144	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.005	0.006	34.488	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.023	0.016	33.510	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.040	-0.003	30.255	-0.179	-0.179	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.037	0.023	27.493	0.238	0.238	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.778	-0.863	21.952	-13.833	-13.833	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.013	-0.007	20.332	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.010	0.008	22.031	0.257	0.257	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.066	0.034	25.031	0.484	0.484	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.020	-0.007	25.446	0.401	0.401	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.087	-0.059	26.492	0.530	0.530	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.013	0.000	28.085	0.386	0.386	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.016	0.012	29.908	0.361	0.361	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.028	0.030	30.202	0.311	0.311	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.014	0.005	32.089	0.328	0.328	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.025	-0.012	34.104	0.345	0.345	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.025	-0.025	34.446	0.332	0.332	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.036	-0.019	34.325	0.202	0.202	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.013	0.006	37.948	0.266	0.266	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.007	0.015	39.903	0.231	0.231	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.802	0.876	39.267	8.202	8.202	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.869	-0.931	41.155	-7.730	-7.730	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.112	-0.057	43.869	0.216	0.216	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.035	-0.011	45.749	0.174	0.174	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.856	-0.918	44.634	-6.834	-6.834	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.899	-0.956	43.895	-7.035	-7.035	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.013	-0.012	41.395	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.033	-0.002	37.247	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.861	0.912	39.534	7.395	7.395	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.013	-0.001	31.933	-0.226	-0.226	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.013	-0.010	31.786	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.012	-0.011	27.486	-0.296	-0.296	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.030	-0.013	26.620	-0.210	-0.210	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.018	-0.001	21.172	-0.472	-0.472	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.029	-0.013	18.268	-0.452	-0.452	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.009	0.007	20.543	-0.330	-0.330	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.002	0.016	22.454	-0.458	-0.458	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.012	-0.021	23.711	0.560	0.560	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.027	-0.026	24.221	1.057	1.057	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.014	-0.002	25.083	-0.547	-0.547	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.021	-0.010	26.812	0.085	0.085	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.016	-0.001	26.709	0.119	0.119	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.000	0.008	22.232	-0.434	-0.434	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.021	0.003	20.285	0.172	0.172	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.028	-0.003	18.102	-0.537	-0.537	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.008	-0.001	15.177	-0.663	-0.663	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.027	-0.005	14.945	-1.542	-1.542	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.046	-0.020	16.479	-0.213	-0.213	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.873	-0.913	10.975	-26.615	-26.615	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.027	-0.031	9.337	-2.867	-2.867	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.039	0.039	11.900	0.208	0.208	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.898	-0.967	11.267	-21.171	-21.171	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.003	0.001	7.354	-1.548	-1.548	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.054	-0.013	5.896	-8.456	-8.456	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.065	-0.036	8.711	1.254	1.254	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.045	-0.031	11.821	1.948	1.948	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.806	-0.885	12.251	-23.303	-23.303	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.065	0.000	13.986	1.933	1.933	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.871	0.963	13.857	22.684	22.684	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.023	0.004	16.126	1.044	1.044	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.040	-0.014	16.532	0.954	0.954	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.015	0.001	20.069	0.994	0.994	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.102	0.071	21.771	0.670	0.670	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.013	-0.012	19.080	0.592	0.592	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.063	-0.036	24.055	0.732	0.732	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.914	-0.964	25.121	-12.056	-12.056	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.090	-0.045	25.910	0.879	0.879	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.066	0.018	28.132	0.633	0.633	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.009	0.011	27.939	0.363	0.363	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.044	-0.016	32.173	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.807	0.873	35.464	8.204	8.204	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.792	-0.882	30.579	-10.846	-10.846	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.850	-0.913	33.200	-8.426	-8.426	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.821	-0.899	34.075	-8.850	-8.850	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.866	0.927	27.789	11.250	11.250	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.004	-0.004	31.341	-0.272	-0.272	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.018	0.022	33.859	0.164	0.164	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.044	0.023	33.955	-0.312	-0.312	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.030	0.005	34.856	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.003	0.005	30.877	-0.173	-0.173	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.018	-0.028	29.604	-0.612	-0.612	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.007	0.003	29.645	0.207	0.207	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.036	-0.020	27.335	0.212	0.212	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.050	-0.038	30.107	0.073	0.073	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.015	0.005	34.239	0.303	0.303	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.825	-0.906	36.577	-7.979	-7.979	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.054	-0.033	33.430	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.924	-0.963	37.535	-7.341	-7.341	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.051	-0.031	40.830	0.106	0.106	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.013	0.034	35.191	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.031	0.012	36.271	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.016	0.017	35.511	-0.287	-0.287	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.039	0.019	30.362	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.047	-0.017	26.393	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.004	0.010	23.607	-0.181	-0.181	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.014	0.000	20.435	-0.213	-0.213	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.021	-0.027	18.520	-0.226	-0.226	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.008	-0.002	13.915	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.768	-0.858	11.321	-23.337	-23.337	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.057	-0.030	8.017	-0.949	-0.949	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.738	-0.879	10.639	-19.946	-19.946	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.020	0.019	12.900	0.890	0.890	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.029	0.016	15.653	0.780	0.780	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.726	0.871	13.253	21.856	21.856	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.744	-0.879	17.996	-16.862	-16.862	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.792	-0.897	20.260	-13.177	-13.177	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.061	0.031	21.839	0.724	0.724	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.775	-0.845	19.471	-15.451	-15.451	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.016	-0.009	23.736	0.611	0.611	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.059	0.026	26.178	0.467	0.467	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.065	0.019	26.898	0.442	0.442	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.046	-0.038	25.223	0.662	0.662	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.069	-0.030	29.794	0.265	0.265	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.056	0.038	30.640	0.333	0.333	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.821	0.915	31.623	9.423	9.423	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.885	0.938	29.964	10.371	10.371	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.005	0.019	36.000	0.242	0.242	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.001	0.004	37.841	0.190	0.190	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.018	0.032	35.121	0.100	0.100	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.968	-0.976	35.308	-8.626	-8.626	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.034	0.006	30.266	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.039	-0.010	28.243	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.011	-0.006	23.522	-0.171	-0.171	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.039	-0.016	21.874	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.837	0.892	15.692	17.122	17.122	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.035	-0.038	16.456	-0.188	-0.188	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.844	0.868	11.261	20.639	20.639	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.005	0.001	9.585	0.513	0.513	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.026	-0.010	9.803	-2.151	-2.151	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.042	0.020	7.412	-0.612	-0.612	0.000	0.000	0.000	0.000
285	A	285	HIS	1	0.817	0.886	11.528	20.203	20.203	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.012	-0.002	13.903	-0.797	-0.797	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.038	-0.016	14.483	0.479	0.479	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.082	0.039	15.970	0.147	0.147	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.055	0.020	19.210	0.974	0.974	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.019	0.006	15.558	0.148	0.148	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.010	0.009	17.896	-0.318	-0.318	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.021	-0.009	20.203	0.222	0.222	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.015	-0.013	15.999	0.373	0.373	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.006	0.020	13.539	-0.208	-0.208	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.847	0.892	16.792	14.407	14.407	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.071	0.033	16.164	0.688	0.688	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.010	0.019	18.072	0.581	0.581	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.876	0.935	19.643	15.055	15.055	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.847	-0.898	21.007	-12.994	-12.994	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.043	0.024	21.127	0.508	0.508	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.012	-0.015	23.131	0.484	0.484	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.027	-0.013	25.642	0.590	0.590	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.024	0.022	24.307	-0.093	-0.093	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.006	0.001	25.238	0.308	0.308	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.003	-0.005	29.151	0.335	0.335	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.002	-0.007	31.056	0.331	0.331	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.013	-0.006	30.781	0.247	0.247	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.023	0.000	34.005	0.188	0.188	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.080	-0.030	35.818	0.225	0.225	0.000	0.000	0.000	0.000
310	A	310	PHE	0	-0.112	-0.065	33.367	0.144	0.144	0.000	0.000	0.000	0.000
311	A	311	ASP	-2	-1.752	-1.837	38.287	-15.523	-15.523	0.000	0.000	0.000	0.000

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