FMO DATABASE

FMODB ID: 7K5LK

Calculation Name: 3OBB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | acetate ion | 1,2-ethanediol

Ligand 3-letter code: EPE | ACT | EDO

Ligand of Interest (LOI):

PDB ID: 3OBB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I5I6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3683571.737315
FMO2-HF: Nuclear repulsion	3574296.559218
FMO2-HF: Total energy	-109275.178096
FMO2-MP2: Total energy	-109586.654094

3D Structure

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.
-154.219	-146.665	3.601	-4.2	-6.954	-0.044

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 : 0.804 / q_NPA : 0.900

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	0.008	0.012	3.425	-7.477	-5.679	0.034	-0.853	-0.979	-0.003
24	A	24	GLY	0	-0.012	0.002	3.283	-4.452	-3.818	0.021	-0.181	-0.474	-0.001
25	A	25	TYR	0	-0.082	-0.062	2.473	-23.315	-19.149	3.472	-3.088	-4.550	-0.038
26	A	26	LEU	0	-0.009	0.003	3.009	3.647	4.568	0.075	-0.076	-0.920	-0.002
27	A	27	LEU	0	0.025	0.006	5.005	2.219	2.254	-0.001	-0.002	-0.031	0.000
4	A	4	ILE	0	-0.007	-0.006	5.138	3.675	3.675	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.010	0.022	8.319	0.601	0.601	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.009	-0.010	11.460	0.782	0.782	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.024	-0.016	13.592	0.692	0.692	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.039	0.011	17.444	0.476	0.476	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.062	-0.041	15.611	-0.681	-0.681	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.055	0.023	19.309	0.466	0.466	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.016	-0.024	21.131	-0.626	-0.626	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.018	0.023	20.494	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.060	0.025	17.494	-0.629	-0.629	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.059	0.036	16.163	-1.081	-1.081	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.023	0.002	15.973	-1.098	-1.098	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.005	0.002	14.625	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.054	0.025	11.731	-1.529	-1.529	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.002	-0.028	11.068	-1.840	-1.840	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.074	-0.047	11.520	-1.304	-1.304	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.010	0.003	7.599	-1.712	-1.712	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.001	0.003	6.599	-4.120	-4.120	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.890	0.954	7.198	17.798	17.798	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.024	0.000	6.270	0.181	0.181	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.005	0.022	8.641	0.739	0.739	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.010	-0.014	11.843	0.497	0.497	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.023	0.006	14.596	0.865	0.865	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.789	-0.894	18.331	-13.449	-13.449	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.003	21.377	0.151	0.151	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.047	-0.019	24.398	0.464	0.464	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.025	-0.024	22.273	-0.282	-0.282	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.041	0.015	22.543	-0.553	-0.553	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.013	-0.002	21.213	-0.311	-0.311	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	-0.003	17.869	-0.943	-0.943	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.837	-0.913	17.913	-14.438	-14.438	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.014	-0.010	18.906	-0.454	-0.454	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.017	-0.011	13.187	-0.604	-0.604	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.032	-0.004	14.081	-1.332	-1.332	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.046	-0.020	14.980	-0.733	-0.733	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.043	-0.016	13.893	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.007	-0.002	10.885	-1.421	-1.421	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.045	-0.015	10.076	-2.519	-2.519	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.002	-0.001	10.926	1.492	1.492	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.003	-0.004	12.917	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	0.005	15.799	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.917	0.940	17.365	15.004	15.004	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.042	-0.032	20.095	0.957	0.957	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.035	0.019	19.056	-0.767	-0.767	0.000	0.000	0.000	0.000
52	A	52	ARG	1	1.006	0.998	18.529	11.908	11.908	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.906	-0.938	18.434	-17.058	-17.058	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.030	0.003	14.556	-0.884	-0.884	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.027	0.003	13.671	-1.894	-1.894	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.007	0.009	14.728	-1.123	-1.123	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.034	-0.026	12.097	0.393	0.393	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.074	-0.026	9.784	-3.093	-3.093	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.851	-0.917	6.621	-40.686	-40.686	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.048	-0.033	7.961	2.053	2.053	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.018	0.018	10.782	-0.902	-0.902	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.006	-0.006	10.024	0.549	0.549	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.007	-0.001	14.248	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.032	-0.002	17.729	0.292	0.292	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	0.003	19.685	0.192	0.192	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.023	-0.023	23.109	0.237	0.237	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.010	0.002	26.650	0.354	0.354	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.056	0.022	28.016	-0.294	-0.294	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	-0.022	28.785	-0.326	-0.326	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.007	0.009	27.668	0.139	0.139	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.005	-0.002	23.368	-0.262	-0.262	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.804	-0.864	25.460	-9.918	-9.918	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.033	0.028	27.785	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.032	-0.006	21.608	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.040	-0.050	18.896	-0.621	-0.621	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.034	-0.033	24.693	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.900	-0.934	28.097	-9.738	-9.738	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.947	-0.963	29.588	-9.584	-9.584	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.973	-0.976	29.004	-10.553	-10.553	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.100	-0.047	24.752	-0.458	-0.458	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.019	-0.012	18.689	0.336	0.336	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	-0.026	21.008	-0.505	-0.505	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.032	-0.005	22.914	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.050	-0.019	20.574	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.006	0.003	18.540	-0.461	-0.461	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.056	0.039	14.594	0.097	0.097	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.022	-0.044	15.917	0.563	0.563	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.038	0.035	16.674	-0.695	-0.695	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.080	-0.031	14.149	-1.031	-1.031	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.019	0.016	10.915	1.056	1.056	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.007	13.929	-0.553	-0.553	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.003	-0.005	12.124	0.621	0.621	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.732	-0.828	15.978	-13.771	-13.771	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.031	-0.013	16.612	0.182	0.182	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.014	-0.017	19.288	0.369	0.369	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.079	-0.027	22.538	0.152	0.152	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.006	0.002	25.322	0.260	0.260	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.084	0.049	28.153	0.043	0.043	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.007	-0.023	29.474	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.012	-0.011	30.253	-0.179	-0.179	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.001	-0.011	29.459	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.033	0.009	25.890	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.925	0.965	26.521	9.214	9.214	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.892	0.947	28.791	9.443	9.443	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.028	0.010	23.768	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.849	0.888	22.642	12.283	12.283	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.028	-0.003	25.324	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.045	0.027	26.969	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.002	-0.001	21.882	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.720	0.789	23.640	11.707	11.707	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.963	-0.973	25.485	-10.094	-10.094	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.896	0.958	23.328	12.146	12.146	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.008	0.004	23.386	-0.439	-0.439	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.048	-0.029	18.413	-0.690	-0.690	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.011	0.018	16.543	0.617	0.617	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.010	0.002	17.047	-0.631	-0.631	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.060	-0.028	16.130	0.654	0.654	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.809	-0.875	19.546	-12.127	-12.127	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.014	-0.008	17.941	0.125	0.125	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.022	0.011	19.707	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.027	0.016	18.782	0.153	0.153	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.026	-0.011	21.641	0.716	0.716	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.065	0.035	22.926	-0.438	-0.438	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.003	24.778	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.036	-0.003	23.007	-0.455	-0.455	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.002	0.003	22.041	-0.486	-0.486	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.025	0.015	21.688	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.021	0.003	18.711	-0.618	-0.618	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.004	-0.019	17.348	-0.936	-0.936	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.044	-0.014	17.338	-0.636	-0.636	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.051	0.047	15.264	-0.304	-0.304	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.112	-0.065	16.132	0.272	0.272	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.016	0.014	17.852	0.725	0.725	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.046	-0.026	19.815	-0.255	-0.255	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.059	0.022	15.617	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.036	-0.007	20.403	0.345	0.345	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.033	0.004	18.905	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.011	0.007	21.935	0.490	0.490	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.025	-0.009	22.111	-0.517	-0.517	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.781	-0.842	21.586	-12.088	-12.088	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.036	0.000	20.409	-0.578	-0.578	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.832	-0.907	18.062	-16.783	-16.783	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.044	0.023	16.538	-1.024	-1.024	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.014	-0.001	15.513	-1.056	-1.056	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.797	-0.877	14.867	-17.113	-17.113	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.829	0.906	12.044	17.154	17.154	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.001	0.002	10.779	-2.132	-2.132	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.806	0.894	11.668	15.737	15.737	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.004	-0.016	7.249	-0.163	-0.163	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.033	0.000	6.630	-2.206	-2.206	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.014	-0.005	9.630	0.636	0.636	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.893	-0.968	10.990	-18.553	-18.553	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.037	0.000	8.740	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.055	-0.025	10.828	0.483	0.483	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.032	-0.025	13.876	1.227	1.227	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.942	0.987	15.674	12.737	12.737	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.030	-0.009	18.135	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.033	0.012	15.334	0.060	0.060	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.002	0.000	19.625	0.193	0.193	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.043	-0.020	22.198	-0.308	-0.308	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	-0.005	23.357	0.449	0.449	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.016	0.004	25.701	0.512	0.512	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.032	0.023	25.540	-0.469	-0.469	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.744	-0.870	25.272	-11.867	-11.867	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.016	-0.018	25.823	0.479	0.479	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.046	-0.019	27.300	0.286	0.286	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.056	0.035	24.534	0.171	0.171	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.049	-0.001	24.203	0.466	0.466	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.028	-0.007	27.555	0.311	0.311	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.030	0.025	27.523	0.276	0.276	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.880	0.923	25.260	11.549	11.549	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.020	-0.017	28.418	0.205	0.205	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.044	-0.021	31.750	0.375	0.375	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.023	-0.015	29.981	0.246	0.246	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.020	-0.030	29.192	0.118	0.118	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.047	0.018	32.665	0.337	0.337	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.005	35.364	0.242	0.242	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.002	31.804	0.180	0.180	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.030	-0.001	35.547	0.158	0.158	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.017	-0.004	37.913	0.196	0.196	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.031	-0.004	36.185	0.160	0.160	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.042	0.012	36.593	0.162	0.162	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.001	-0.003	39.906	0.137	0.137	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.042	0.026	43.198	0.144	0.144	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.012	-0.025	41.660	0.137	0.137	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.001	0.002	43.547	0.117	0.117	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.920	-0.953	45.253	-6.257	-6.257	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.000	0.001	47.430	0.151	0.151	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.063	-0.030	45.061	0.115	0.115	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.034	0.019	48.422	0.109	0.109	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.008	0.005	50.822	0.137	0.137	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.014	0.002	52.127	0.130	0.130	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.004	-0.004	50.222	0.092	0.092	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.038	-0.012	53.416	0.101	0.101	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.116	-0.064	56.188	0.206	0.206	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.003	0.006	57.090	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.049	-0.020	53.141	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.904	-0.956	51.300	-5.951	-5.951	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.038	0.017	47.527	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.934	0.972	44.226	6.739	6.739	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.044	0.029	46.599	-0.105	-0.105	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.005	0.015	48.735	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.042	0.011	43.654	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.881	-0.924	43.859	-6.795	-6.795	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.012	0.005	45.144	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.028	-0.009	45.864	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.850	0.924	39.085	7.455	7.455	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.784	0.876	41.959	6.610	6.610	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.002	0.003	43.863	0.140	0.140	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.030	-0.027	44.246	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.028	0.024	45.114	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.021	0.029	41.503	-0.105	-0.105	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.022	-0.029	38.447	-0.250	-0.250	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.056	0.015	29.862	0.055	0.055	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.016	0.008	35.476	-0.129	-0.129	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.040	-0.022	37.429	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.898	-0.947	35.115	-8.018	-8.018	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.068	-0.033	31.047	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.127	-0.085	31.076	-0.284	-0.284	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.065	0.010	35.599	0.191	0.191	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.017	0.005	39.375	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.061	0.043	41.153	0.061	0.061	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.012	0.000	42.823	-0.125	-0.125	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.054	0.029	42.602	0.165	0.165	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.095	-0.049	42.137	0.067	0.067	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.009	0.008	37.412	-0.092	-0.092	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.873	-0.928	38.682	-7.450	-7.450	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.029	-0.011	32.434	0.079	0.079	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.040	0.023	33.914	-0.286	-0.286	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.023	-0.026	33.918	0.111	0.111	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.036	0.024	36.474	0.087	0.087	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.025	-0.028	39.319	0.244	0.244	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.814	0.937	32.683	8.977	8.977	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.782	-0.873	38.872	-7.272	-7.272	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.045	-0.009	38.167	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.016	0.007	35.808	-0.210	-0.210	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.010	-0.001	32.053	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.014	-0.002	30.545	0.139	0.139	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.036	-0.031	28.485	-0.424	-0.424	0.000	0.000	0.000	0.000
240	A	240	MET	0	0.034	0.033	31.030	0.265	0.265	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.060	0.030	33.462	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.006	-0.001	34.934	0.041	0.041	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.037	-0.019	28.755	-0.063	-0.063	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.025	0.036	32.396	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.001	-0.008	34.331	0.077	0.077	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.838	0.917	28.497	10.386	10.386	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.777	-0.878	30.045	-10.161	-10.161	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.006	-0.008	32.875	0.060	0.060	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.021	-0.004	36.308	0.160	0.160	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.008	0.003	30.192	0.073	0.073	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.006	0.002	34.247	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.000	0.000	35.867	0.104	0.104	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.926	-0.960	35.055	-8.470	-8.470	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.039	-0.020	34.502	0.056	0.056	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	0.015	36.527	0.090	0.090	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.000	-0.007	40.056	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.018	-0.012	37.766	0.124	0.124	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.070	-0.035	38.941	0.033	0.033	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.020	-0.003	40.887	0.124	0.124	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.021	-0.004	40.787	0.142	0.142	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.006	-0.009	43.182	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.024	-0.002	40.239	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.002	0.016	43.435	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.057	0.013	43.476	0.049	0.049	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.045	0.025	40.938	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.003	-0.006	41.625	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.015	0.015	44.014	0.032	0.032	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.040	0.021	40.896	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.024	-0.010	39.250	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.046	-0.034	41.728	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.027	0.013	44.403	0.053	0.053	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.009	-0.024	39.004	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.938	0.958	40.323	7.321	7.321	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.000	0.001	43.294	0.053	0.053	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.030	0.024	41.276	0.046	0.046	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.045	-0.018	38.802	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.858	0.924	42.707	6.719	6.719	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.015	0.006	45.945	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.026	0.032	43.547	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.013	-0.011	41.591	-0.177	-0.177	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.018	-0.015	38.064	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.905	-0.976	34.872	-9.037	-9.037	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.814	0.902	35.575	7.317	7.317	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.714	-0.813	33.778	-8.978	-8.978	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.021	-0.011	33.046	0.281	0.281	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.008	-0.022	36.837	0.264	0.264	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.011	-0.006	38.890	0.201	0.201	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.051	-0.015	41.156	0.195	0.195	0.000	0.000	0.000	0.000
289	A	289	GLN	0	0.009	-0.008	43.111	0.075	0.075	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.876	0.933	44.571	6.903	6.903	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.108	-0.039	45.799	0.123	0.123	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.022	-0.020	45.911	0.120	0.120	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.807	-0.881	48.643	-6.165	-6.165	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.055	-0.028	50.625	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.123	-0.081	51.732	0.088	0.088	0.000	0.000	0.000	0.000
296	A	296	GLN	-1	-0.896	-0.940	45.421	-6.482	-6.482	0.000	0.000	0.000	0.000

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