FMO DATABASE

FMODB ID: RL738

Calculation Name: 4Y0E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | (4s)-2-methyl-2,4-pentanediol | (4r)-2-methylpentane-2,4-diol | fe (iii) ion

Ligand 3-letter code: EPE | MPD | MRD | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Y0E

Chain ID: A

ChEMBL ID:

UniProt ID: B1MIR1

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4596144.535062
FMO2-HF: Nuclear repulsion	4479631.743517
FMO2-HF: Total energy	-116512.791545
FMO2-MP2: Total energy	-116863.462786

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-74.045	-67.701	4.216	-4.47	-6.09	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.936

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ASP	-1	-0.755	-0.859	3.872	-31.174	-29.552	-0.009	-0.623	-0.990	0.000
4	A	6	GLN	0	0.023	0.006	2.124	-27.176	-24.418	4.184	-3.159	-3.783	-0.044
5	A	7	THR	0	0.040	0.016	3.333	8.438	9.331	0.007	-0.340	-0.559	0.000
300	A	314	LEU	0	-0.162	-0.099	3.186	-6.469	-5.801	0.032	-0.207	-0.494	-0.001
301	A	315	PHE	-1	-0.877	-0.897	3.889	-36.169	-35.766	0.002	-0.141	-0.264	-0.001
6	A	8	ARG	1	0.905	0.946	5.621	33.209	33.209	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.793	0.881	7.504	31.074	31.074	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.035	0.024	6.381	2.919	2.919	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.013	-0.006	9.119	2.264	2.264	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.830	0.899	9.443	29.954	29.954	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.838	-0.911	12.412	-22.598	-22.598	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.035	0.039	13.978	1.378	1.378	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.005	0.010	15.800	1.208	1.208	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.062	-0.030	13.975	0.993	0.993	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.059	-0.046	15.255	-0.994	-0.994	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.023	0.007	12.486	0.727	0.727	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.795	-0.857	13.640	-17.184	-17.184	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.872	0.930	11.125	22.697	22.697	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.067	-0.035	15.326	0.879	0.879	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.046	0.028	17.037	0.980	0.980	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.973	-0.976	13.421	-21.190	-21.190	0.000	0.000	0.000	0.000
22	A	24	HIS	0	-0.007	-0.030	13.597	-1.743	-1.743	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.032	-0.016	15.107	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.009	0.030	16.347	0.530	0.530	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	-0.010	14.440	-0.634	-0.634	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.857	0.918	16.576	15.270	15.270	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.009	-0.004	16.276	-1.092	-1.092	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.047	-0.035	18.687	1.581	1.581	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.043	0.015	19.275	-0.767	-0.767	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.033	-0.016	19.365	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.820	-0.872	22.299	-10.611	-10.611	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.039	-0.020	21.454	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.880	0.921	24.839	11.158	11.158	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.048	0.009	25.487	-0.442	-0.442	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.932	-0.964	27.319	-11.017	-11.017	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.070	-0.021	21.451	-0.241	-0.241	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.026	-0.034	20.244	0.135	0.135	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.045	0.003	19.027	-0.518	-0.518	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.824	-0.892	15.545	-17.723	-17.723	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.866	0.909	14.886	14.161	14.161	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.017	0.011	16.585	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.800	-0.880	13.012	-19.974	-19.974	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.031	-0.009	11.654	-1.817	-1.817	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.011	-0.009	12.478	-0.945	-0.945	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.796	0.866	13.656	17.838	17.838	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.008	0.004	6.203	-0.520	-0.520	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.018	0.013	10.167	-1.117	-1.117	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.021	-0.004	11.903	0.254	0.254	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.020	0.018	10.710	0.427	0.427	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.020	-0.005	6.163	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.028	-0.032	9.668	0.944	0.944	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.841	0.912	11.144	25.363	25.363	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.018	-0.030	15.487	1.076	1.076	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.039	-0.005	14.529	-0.656	-0.656	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.021	-0.012	18.432	0.853	0.853	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.036	0.017	18.618	-0.585	-0.585	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.020	-0.020	23.131	0.598	0.598	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.839	-0.917	26.283	-10.475	-10.475	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.000	0.008	24.986	0.104	0.104	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.045	-0.055	29.101	0.264	0.264	0.000	0.000	0.000	0.000
61	A	63	HIS	0	-0.074	-0.032	27.921	0.513	0.513	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.040	-0.007	27.709	0.091	0.091	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.819	-0.909	32.336	-8.747	-8.747	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.790	-0.875	33.314	-9.084	-9.084	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.059	0.035	33.369	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.012	0.004	31.892	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.021	-0.007	28.568	-0.196	-0.196	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.011	-0.004	28.539	-0.489	-0.489	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.016	-0.019	29.134	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	72	PHE	0	0.008	0.003	21.377	-0.348	-0.348	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.002	-0.004	24.730	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.885	0.932	24.487	9.981	9.981	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.042	0.008	21.988	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.006	-0.005	18.015	-0.757	-0.757	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.008	-0.003	20.736	-0.656	-0.656	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.820	-0.896	23.511	-10.278	-10.278	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.020	-0.018	27.243	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.053	-0.023	28.769	0.074	0.074	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.013	0.017	31.265	0.142	0.142	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.010	0.021	33.575	-0.238	-0.238	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.014	0.002	33.992	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	84	PRO	0	-0.034	-0.009	34.329	0.158	0.158	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.071	-0.051	37.113	0.116	0.116	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.001	-0.003	38.896	0.174	0.174	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.844	0.917	39.710	7.607	7.607	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.029	-0.047	42.147	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.044	-0.014	39.693	0.095	0.095	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.020	0.017	39.161	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.027	-0.030	39.324	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.915	-0.950	34.632	-8.926	-8.926	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.004	-0.004	32.659	-0.332	-0.332	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.068	-0.030	33.636	0.264	0.264	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.002	-0.009	34.624	-0.419	-0.419	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.016	-0.009	32.059	0.189	0.189	0.000	0.000	0.000	0.000
95	A	97	GLU	0	0.033	-0.011	36.226	0.016	0.016	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.010	0.023	38.588	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.019	-0.023	35.465	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.040	0.034	32.931	0.163	0.163	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.007	0.005	33.232	-0.304	-0.304	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.067	0.025	33.761	0.224	0.224	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.030	0.004	25.511	-0.234	-0.234	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.012	-0.021	29.225	0.085	0.085	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.045	0.024	24.424	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.803	-0.907	26.546	-10.526	-10.526	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.019	-0.007	28.186	-0.208	-0.208	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.019	-0.012	27.433	0.033	0.033	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.005	0.015	29.889	0.014	0.014	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.019	0.015	30.542	0.321	0.321	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.758	-0.859	30.480	-9.928	-9.928	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.780	0.849	27.648	9.191	9.191	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.020	-0.004	25.384	0.053	0.053	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.002	0.018	25.185	-0.422	-0.422	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.837	0.901	19.346	14.836	14.836	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.004	-0.004	20.297	-0.700	-0.700	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.032	-0.005	22.306	0.632	0.632	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.022	0.016	23.472	-0.523	-0.523	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.044	-0.029	25.543	0.537	0.537	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.855	0.915	27.458	9.137	9.137	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.032	-0.010	30.135	0.265	0.265	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.026	-0.011	33.209	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	123	THR	0	0.011	0.001	36.721	0.196	0.196	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.023	-0.013	33.963	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.002	0.016	37.139	0.198	0.198	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.034	-0.047	39.033	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.025	-0.014	38.499	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.029	0.020	36.188	0.073	0.073	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.022	0.008	35.349	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.004	0.011	30.197	-0.195	-0.195	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.032	-0.001	27.025	0.385	0.385	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.023	-0.001	25.962	-0.409	-0.409	0.000	0.000	0.000	0.000
131	A	133	TRP	0	0.023	-0.001	21.961	0.317	0.317	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.015	0.005	22.054	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.040	0.023	15.935	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.015	-0.017	19.025	0.123	0.123	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.014	0.029	13.482	0.437	0.437	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.036	0.018	15.928	0.189	0.189	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.024	-0.005	17.091	0.457	0.457	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.058	-0.056	17.126	0.363	0.363	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.916	-0.962	12.644	-20.349	-20.349	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.014	-0.002	17.179	1.031	1.031	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.045	0.003	20.328	0.944	0.944	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.019	0.016	21.492	-0.410	-0.410	0.000	0.000	0.000	0.000
143	A	145	LYS	1	1.029	0.997	23.593	11.491	11.491	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.006	0.006	24.431	0.024	0.024	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.049	0.024	25.852	0.169	0.169	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.866	0.935	16.701	15.368	15.368	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.029	-0.037	23.887	0.016	0.016	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.006	0.022	26.649	0.225	0.225	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.007	-0.023	23.509	0.103	0.103	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.782	-0.867	22.225	-13.448	-13.448	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.881	-0.940	24.788	-10.505	-10.505	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.048	0.002	28.387	0.317	0.317	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.012	-0.017	28.119	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.015	0.005	30.686	0.301	0.301	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.034	-0.009	32.396	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	158	HIS	0	0.028	0.033	29.155	0.183	0.183	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.011	-0.040	34.189	0.171	0.171	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.011	-0.022	36.577	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.021	-0.019	38.190	0.098	0.098	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.051	-0.018	37.644	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	163	ASP	-2	-1.841	-1.904	39.620	-14.728	-14.728	0.000	0.000	0.000	0.000
162	A	176	GLU	-1	-0.924	-0.963	50.337	-5.980	-5.980	0.000	0.000	0.000	0.000
163	A	177	ARG	0	0.098	0.059	44.986	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	178	ARG	1	0.987	0.992	42.054	7.238	7.238	0.000	0.000	0.000	0.000
165	A	179	ALA	0	0.032	0.021	45.133	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	180	ALA	0	0.016	0.023	47.642	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	181	TYR	0	0.031	0.008	37.576	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	182	TYR	0	-0.039	-0.035	42.020	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	183	THR	0	-0.004	-0.005	44.066	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.766	-0.852	43.567	-7.232	-7.232	0.000	0.000	0.000	0.000
171	A	185	PHE	0	-0.013	0.003	35.873	-0.153	-0.153	0.000	0.000	0.000	0.000
172	A	186	THR	0	-0.044	-0.025	41.169	-0.111	-0.111	0.000	0.000	0.000	0.000
173	A	187	SER	0	-0.053	-0.018	43.635	0.074	0.074	0.000	0.000	0.000	0.000
174	A	188	SER	0	-0.033	-0.012	42.860	0.069	0.069	0.000	0.000	0.000	0.000
175	A	189	ARG	1	0.853	0.914	42.227	7.011	7.011	0.000	0.000	0.000	0.000
176	A	190	TYR	0	-0.005	-0.024	36.974	0.016	0.016	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.842	-0.904	37.439	-7.509	-7.509	0.000	0.000	0.000	0.000
178	A	192	THR	0	0.008	0.000	31.855	0.061	0.061	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.042	-0.012	32.884	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	194	HIS	0	0.043	0.043	27.967	-0.375	-0.375	0.000	0.000	0.000	0.000
181	A	195	PRO	0	0.014	0.014	25.241	0.301	0.301	0.000	0.000	0.000	0.000
182	A	196	VAL	0	0.009	-0.009	26.111	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	197	VAL	0	-0.012	-0.005	20.399	-0.412	-0.412	0.000	0.000	0.000	0.000
184	A	198	ARG	1	0.894	0.950	20.060	14.045	14.045	0.000	0.000	0.000	0.000
185	A	199	VAL	0	-0.016	-0.012	16.185	-0.631	-0.631	0.000	0.000	0.000	0.000
186	A	200	HIS	0	-0.034	-0.029	14.385	0.678	0.678	0.000	0.000	0.000	0.000
187	A	201	PRO	0	-0.027	-0.010	15.111	-0.900	-0.900	0.000	0.000	0.000	0.000
188	A	202	GLU	-1	-0.840	-0.923	13.622	-18.250	-18.250	0.000	0.000	0.000	0.000
189	A	203	THR	0	0.010	-0.024	10.272	-1.067	-1.067	0.000	0.000	0.000	0.000
190	A	204	GLY	0	-0.009	-0.007	10.355	-1.517	-1.517	0.000	0.000	0.000	0.000
191	A	205	GLU	-1	-0.845	-0.890	10.741	-23.547	-23.547	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.823	0.900	13.211	16.162	16.162	0.000	0.000	0.000	0.000
193	A	207	SER	0	-0.002	-0.017	16.722	-0.261	-0.261	0.000	0.000	0.000	0.000
194	A	208	LEU	0	-0.032	-0.021	19.049	0.562	0.562	0.000	0.000	0.000	0.000
195	A	209	LEU	0	-0.016	0.000	22.641	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	210	LEU	0	-0.031	-0.030	25.251	0.469	0.469	0.000	0.000	0.000	0.000
197	A	211	GLY	0	0.034	0.022	28.303	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	212	GLN	0	-0.069	-0.070	29.982	0.375	0.375	0.000	0.000	0.000	0.000
199	A	213	PHE	0	0.011	0.024	31.374	0.235	0.235	0.000	0.000	0.000	0.000
200	A	214	VAL	0	-0.058	-0.010	31.183	0.122	0.122	0.000	0.000	0.000	0.000
201	A	215	LYS	1	0.964	0.988	34.228	7.834	7.834	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.010	-0.003	36.420	0.271	0.271	0.000	0.000	0.000	0.000
203	A	217	PHE	0	-0.029	-0.017	31.195	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	218	GLN	0	-0.004	-0.008	34.509	0.275	0.275	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.928	-0.967	36.226	-8.172	-8.172	0.000	0.000	0.000	0.000
206	A	220	LEU	0	0.002	0.014	35.301	0.070	0.070	0.000	0.000	0.000	0.000
207	A	221	PRO	0	0.002	0.014	39.026	0.075	0.075	0.000	0.000	0.000	0.000
208	A	222	SER	0	0.025	-0.019	40.708	-0.159	-0.159	0.000	0.000	0.000	0.000
209	A	223	ALA	0	-0.016	-0.004	41.405	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	224	GLU	-1	-0.904	-0.956	38.301	-7.710	-7.710	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.028	-0.011	34.573	-0.204	-0.204	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.063	0.031	36.141	-0.235	-0.235	0.000	0.000	0.000	0.000
213	A	227	SER	0	-0.001	0.004	36.676	-0.248	-0.248	0.000	0.000	0.000	0.000
214	A	228	LEU	0	0.028	-0.002	32.887	-0.254	-0.254	0.000	0.000	0.000	0.000
215	A	229	PHE	0	0.019	0.012	31.697	-0.398	-0.398	0.000	0.000	0.000	0.000
216	A	230	GLN	0	0.013	0.011	31.812	-0.212	-0.212	0.000	0.000	0.000	0.000
217	A	231	LEU	0	-0.026	-0.009	29.444	-0.277	-0.277	0.000	0.000	0.000	0.000
218	A	232	LEU	0	-0.009	-0.014	26.489	-0.393	-0.393	0.000	0.000	0.000	0.000
219	A	233	GLN	0	0.045	0.013	27.236	-0.593	-0.593	0.000	0.000	0.000	0.000
220	A	234	ALA	0	-0.001	0.022	28.178	-0.254	-0.254	0.000	0.000	0.000	0.000
221	A	235	ARG	1	0.868	0.922	24.200	11.330	11.330	0.000	0.000	0.000	0.000
222	A	236	ILE	0	-0.004	-0.005	23.418	-0.550	-0.550	0.000	0.000	0.000	0.000
223	A	237	THR	0	-0.057	-0.049	23.727	-0.279	-0.279	0.000	0.000	0.000	0.000
224	A	238	LYS	1	0.872	0.938	23.411	12.504	12.504	0.000	0.000	0.000	0.000
225	A	239	LEU	0	0.048	0.020	24.136	-0.464	-0.464	0.000	0.000	0.000	0.000
226	A	240	GLU	-1	-0.812	-0.882	21.185	-12.242	-12.242	0.000	0.000	0.000	0.000
227	A	241	ASN	0	-0.039	0.005	19.674	-1.259	-1.259	0.000	0.000	0.000	0.000
228	A	242	THR	0	-0.094	-0.060	20.566	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	243	PHE	0	0.040	0.024	20.228	-0.253	-0.253	0.000	0.000	0.000	0.000
230	A	244	ARG	1	0.932	0.967	22.314	10.093	10.093	0.000	0.000	0.000	0.000
231	A	245	TRP	0	-0.037	-0.022	23.817	-0.392	-0.392	0.000	0.000	0.000	0.000
232	A	246	ASN	0	-0.015	-0.021	26.678	0.417	0.417	0.000	0.000	0.000	0.000
233	A	247	TRP	0	0.002	-0.020	27.262	-0.243	-0.243	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.849	0.901	28.261	10.968	10.968	0.000	0.000	0.000	0.000
235	A	249	LEU	0	0.034	0.004	31.766	-0.211	-0.211	0.000	0.000	0.000	0.000
236	A	250	GLY	0	0.084	0.044	31.410	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	251	ASP	-1	-0.773	-0.843	27.555	-11.363	-11.363	0.000	0.000	0.000	0.000
238	A	252	VAL	0	-0.020	-0.023	24.923	0.311	0.311	0.000	0.000	0.000	0.000
239	A	253	ALA	0	-0.027	-0.007	23.195	-0.484	-0.484	0.000	0.000	0.000	0.000
240	A	254	ILE	0	0.003	0.000	19.993	0.385	0.385	0.000	0.000	0.000	0.000
241	A	255	TRP	0	-0.040	-0.013	19.619	-0.417	-0.417	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.715	-0.842	16.209	-17.095	-17.095	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.063	-0.029	18.890	0.412	0.412	0.000	0.000	0.000	0.000
244	A	258	ARG	1	0.772	0.866	18.066	15.948	15.948	0.000	0.000	0.000	0.000
245	A	259	ALA	0	-0.026	0.004	16.323	0.033	0.033	0.000	0.000	0.000	0.000
246	A	260	THR	0	-0.041	-0.028	18.366	0.028	0.028	0.000	0.000	0.000	0.000
247	A	261	GLN	0	0.023	0.040	20.996	0.760	0.760	0.000	0.000	0.000	0.000
248	A	262	HIS	1	0.830	0.899	24.017	10.833	10.833	0.000	0.000	0.000	0.000
249	A	263	TYR	0	-0.006	0.009	26.574	0.361	0.361	0.000	0.000	0.000	0.000
250	A	264	GLY	0	-0.003	-0.003	29.747	-0.232	-0.232	0.000	0.000	0.000	0.000
251	A	265	ILE	0	-0.036	-0.038	30.417	0.230	0.230	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.036	0.009	34.099	0.043	0.043	0.000	0.000	0.000	0.000
253	A	267	ASP	-1	-0.870	-0.941	35.600	-8.554	-8.554	0.000	0.000	0.000	0.000
254	A	268	PHE	0	0.005	-0.003	37.364	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	269	GLY	0	0.008	0.023	40.526	0.140	0.140	0.000	0.000	0.000	0.000
256	A	270	GLU	-1	-0.920	-0.968	43.285	-6.934	-6.934	0.000	0.000	0.000	0.000
257	A	271	GLN	0	-0.031	0.010	42.486	0.091	0.091	0.000	0.000	0.000	0.000
258	A	272	GLN	0	-0.014	-0.009	41.831	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	273	ARG	1	0.784	0.888	32.077	9.045	9.045	0.000	0.000	0.000	0.000
260	A	274	GLU	-1	-0.837	-0.920	37.592	-7.800	-7.800	0.000	0.000	0.000	0.000
261	A	275	LEU	0	-0.017	0.000	31.176	-0.126	-0.126	0.000	0.000	0.000	0.000
262	A	276	HIS	1	0.801	0.877	33.271	8.686	8.686	0.000	0.000	0.000	0.000
263	A	277	ARG	1	0.896	0.943	28.589	9.964	9.964	0.000	0.000	0.000	0.000
264	A	278	VAL	0	0.048	0.031	28.163	0.323	0.323	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.024	-0.022	27.187	-0.309	-0.309	0.000	0.000	0.000	0.000
266	A	280	LEU	0	-0.016	0.005	22.527	0.223	0.223	0.000	0.000	0.000	0.000
267	A	281	ALA	0	0.064	0.014	25.579	-0.084	-0.084	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.014	0.007	23.591	-0.592	-0.592	0.000	0.000	0.000	0.000
269	A	283	ASP	-1	-0.803	-0.886	21.489	-13.512	-13.512	0.000	0.000	0.000	0.000
270	A	284	VAL	0	-0.044	-0.021	24.442	0.098	0.098	0.000	0.000	0.000	0.000
271	A	285	PRO	0	-0.037	-0.011	23.419	-0.376	-0.376	0.000	0.000	0.000	0.000
272	A	286	VAL	0	0.028	0.012	21.170	0.527	0.527	0.000	0.000	0.000	0.000
273	A	287	ASP	-1	-0.741	-0.879	22.383	-11.912	-11.912	0.000	0.000	0.000	0.000
274	A	288	VAL	0	-0.031	-0.016	20.364	-0.444	-0.444	0.000	0.000	0.000	0.000
275	A	289	HIS	1	0.783	0.899	21.861	11.202	11.202	0.000	0.000	0.000	0.000
276	A	290	GLY	0	0.029	0.026	23.078	0.195	0.195	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.872	0.944	23.927	10.159	10.159	0.000	0.000	0.000	0.000
278	A	292	ARG	1	0.910	0.947	26.873	9.824	9.824	0.000	0.000	0.000	0.000
279	A	293	SER	0	0.029	-0.020	27.886	0.287	0.287	0.000	0.000	0.000	0.000
280	A	294	GLN	0	-0.059	-0.015	29.877	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	295	ILE	0	0.017	0.024	33.718	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	296	LEU	0	-0.048	-0.021	35.890	0.142	0.142	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.040	-0.023	38.946	0.258	0.258	0.000	0.000	0.000	0.000
284	A	298	GLY	0	0.071	0.038	38.829	-0.196	-0.196	0.000	0.000	0.000	0.000
285	A	299	ASP	-1	-0.813	-0.895	37.728	-8.267	-8.267	0.000	0.000	0.000	0.000
286	A	300	ALA	0	0.007	0.015	33.755	0.078	0.078	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.069	-0.056	34.705	-0.198	-0.198	0.000	0.000	0.000	0.000
288	A	302	HIS	0	-0.019	-0.005	36.070	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	303	TYR	0	0.005	0.012	30.437	-0.090	-0.090	0.000	0.000	0.000	0.000
290	A	304	SER	0	0.045	-0.010	29.880	-0.210	-0.210	0.000	0.000	0.000	0.000
291	A	305	GLY	0	0.041	0.033	30.898	0.197	0.197	0.000	0.000	0.000	0.000
292	A	306	ILE	0	-0.037	-0.011	26.591	-0.134	-0.134	0.000	0.000	0.000	0.000
293	A	307	GLU	-1	-0.791	-0.876	21.226	-14.295	-14.295	0.000	0.000	0.000	0.000
294	A	308	THR	0	-0.035	-0.026	22.298	0.196	0.196	0.000	0.000	0.000	0.000
295	A	309	PRO	0	-0.031	-0.007	18.059	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	310	GLN	0	0.007	-0.005	14.085	1.303	1.303	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.810	0.905	9.948	23.331	23.331	0.000	0.000	0.000	0.000
298	A	312	LEU	0	0.047	0.027	9.073	-0.085	-0.085	0.000	0.000	0.000	0.000
299	A	313	GLU	-1	-0.872	-0.935	8.433	-26.270	-26.270	0.000	0.000	0.000	0.000

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