FMO DATABASE

FMODB ID: QMK2Y

Calculation Name: 3UIB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-[5-(4-fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3h-imidazol-4-yl]-pyridine

Ligand 3-letter code: SB2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UIB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QHJ8

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5156717.833386
FMO2-HF: Nuclear repulsion	5023429.952146
FMO2-HF: Total energy	-133287.881239
FMO2-MP2: Total energy	-133674.262414

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

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.
-142.417	-137.531	0.876	-2.488	-3.274	-0.016

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.766 / q_NPA : 0.865

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	9	MET	0	0.096	0.054	3.411	-0.956	2.918	0.358	-2.085	-2.147	-0.013
4	A	10	ARG	1	0.916	0.955	2.396	48.948	49.839	0.517	-0.325	-1.083	-0.003
5	A	11	ASP	-1	-0.884	-0.954	4.006	-50.156	-50.035	0.001	-0.078	-0.044	0.000
6	A	12	LEU	0	0.052	0.026	6.671	3.131	3.131	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.024	-0.016	8.501	2.410	2.410	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.036	-0.017	9.573	2.086	2.086	0.000	0.000	0.000	0.000
9	A	15	GLU	0	-0.015	0.003	11.268	0.158	0.158	0.000	0.000	0.000	0.000
10	A	16	LEU	0	0.041	0.008	13.347	0.200	0.200	0.000	0.000	0.000	0.000
11	A	17	HIS	1	0.911	0.940	15.631	17.297	17.297	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.030	0.031	13.059	0.542	0.542	0.000	0.000	0.000	0.000
13	A	19	MET	0	-0.087	-0.039	14.900	1.037	1.037	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.006	0.004	17.747	0.671	0.671	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.052	-0.029	18.300	0.774	0.774	0.000	0.000	0.000	0.000
16	A	22	PRO	0	0.024	0.035	18.144	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	23	TYR	0	-0.036	-0.021	14.026	-1.069	-1.069	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.065	-0.020	13.380	-1.313	-1.313	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.036	0.030	10.915	0.475	0.475	0.000	0.000	0.000	0.000
20	A	26	GLN	0	-0.061	-0.041	8.237	-1.362	-1.362	0.000	0.000	0.000	0.000
21	A	27	ARG	0	0.038	0.046	8.290	3.090	3.090	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.020	-0.022	8.932	-2.714	-2.714	0.000	0.000	0.000	0.000
23	A	29	ILE	0	0.012	0.007	11.499	0.382	0.382	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.019	-0.007	6.664	0.413	0.413	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.075	-0.057	8.021	-2.049	-2.049	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.063	0.031	9.982	1.289	1.289	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.006	-0.004	12.511	-1.242	-1.242	0.000	0.000	0.000	0.000
28	A	34	TYR	-1	-0.878	-0.929	13.870	-18.789	-18.789	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.055	-0.043	11.467	-1.766	-1.766	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.013	-0.005	6.881	-0.746	-0.746	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.002	0.025	8.661	-0.840	-0.840	0.000	0.000	0.000	0.000
32	A	38	CYS	-1	-0.804	-0.834	7.686	-42.638	-42.638	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.023	0.018	10.505	2.285	2.285	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.045	-0.027	11.810	-1.928	-1.928	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.053	-0.016	14.251	1.104	1.104	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.815	-0.895	16.561	-15.956	-15.956	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.080	-0.066	19.033	-0.365	-0.365	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.887	-0.939	20.794	-11.508	-11.508	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.009	-0.001	21.723	-0.670	-0.670	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.069	-0.040	22.035	0.496	0.496	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.019	-0.007	19.237	-0.730	-0.730	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.025	-0.002	16.304	0.572	0.572	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.003	-0.006	15.007	-1.108	-1.108	0.000	0.000	0.000	0.000
44	A	50	ILE	0	-0.011	-0.010	11.939	0.833	0.833	0.000	0.000	0.000	0.000
45	A	51	LYS	0	-0.004	0.009	11.895	-3.079	-3.079	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.763	0.793	7.622	36.955	36.955	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.049	0.029	10.453	-2.381	-2.381	0.000	0.000	0.000	0.000
48	A	54	PHE	0	0.017	-0.007	9.986	0.245	0.245	0.000	0.000	0.000	0.000
49	A	55	ASN	0	-0.010	-0.025	11.092	1.215	1.215	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.028	-0.005	9.045	1.616	1.616	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.006	0.014	11.886	0.942	0.942	0.000	0.000	0.000	0.000
52	A	58	SER	0	0.023	0.013	13.852	1.311	1.311	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.866	-0.922	14.918	-19.012	-19.012	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.035	0.047	16.078	0.642	0.642	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.818	0.884	12.357	18.098	18.098	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.099	-0.060	13.559	1.500	1.500	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.036	0.022	15.426	1.377	1.377	0.000	0.000	0.000	0.000
58	A	64	ASN	0	0.040	0.010	15.965	-1.881	-1.881	0.000	0.000	0.000	0.000
59	A	65	ILE	0	0.051	0.040	15.186	1.140	1.140	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.016	0.009	15.183	0.866	0.866	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.106	-0.074	19.046	0.395	0.395	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.826	-0.913	20.871	-13.178	-13.178	0.000	0.000	0.000	0.000
63	A	69	SER	0	-0.008	-0.022	22.692	-0.237	-0.237	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.021	0.006	24.034	0.346	0.346	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.013	-0.007	19.097	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.042	-0.017	21.559	-0.349	-0.349	0.000	0.000	0.000	0.000
67	A	73	LYS	0	-0.032	0.004	22.492	0.008	0.008	0.000	0.000	0.000	0.000
68	A	74	ARG	0	0.020	-0.005	22.419	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.020	0.006	18.490	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.008	0.001	21.533	0.124	0.124	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.871	0.922	24.684	11.522	11.522	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.888	-0.934	19.273	-16.421	-16.421	0.000	0.000	0.000	0.000
73	A	79	ILE	0	0.009	0.007	20.532	0.300	0.300	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.811	0.881	24.038	10.793	10.793	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.055	-0.023	26.471	0.476	0.476	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.001	-0.007	21.579	0.375	0.375	0.000	0.000	0.000	0.000
77	A	83	ASN	0	0.026	0.015	26.040	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	84	HIS	0	-0.050	-0.015	28.189	0.328	0.328	0.000	0.000	0.000	0.000
79	A	85	PHE	0	-0.035	0.001	29.679	0.505	0.505	0.000	0.000	0.000	0.000
80	A	86	HIS	1	0.883	0.941	30.421	9.874	9.874	0.000	0.000	0.000	0.000
81	A	87	HIS	0	0.070	0.043	31.764	0.020	0.020	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.033	0.013	31.124	-0.319	-0.319	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.030	0.045	30.181	-0.393	-0.393	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.067	-0.029	28.386	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	91	LEU	0	0.019	0.013	20.791	0.092	0.092	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.037	0.013	25.080	0.240	0.240	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.044	-0.012	20.692	-0.422	-0.422	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.836	0.915	21.426	13.481	13.481	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.815	-0.909	19.065	-15.666	-15.666	0.000	0.000	0.000	0.000
90	A	96	ILE	-1	-0.888	-0.941	19.933	-16.470	-16.470	0.000	0.000	0.000	0.000
91	A	108	LEU	0	-0.048	-0.040	13.888	-0.266	-0.266	0.000	0.000	0.000	0.000
92	A	109	TYR	0	-0.045	-0.017	13.153	-2.216	-2.216	0.000	0.000	0.000	0.000
93	A	110	LEU	0	0.044	0.023	14.497	1.418	1.418	0.000	0.000	0.000	0.000
94	A	111	VAL	0	-0.003	0.004	15.900	-1.381	-1.381	0.000	0.000	0.000	0.000
95	A	112	THR	0	0.028	0.015	17.993	0.942	0.942	0.000	0.000	0.000	0.000
96	A	113	GLU	-1	-0.850	-0.927	19.376	-12.868	-12.868	0.000	0.000	0.000	0.000
97	A	114	LEU	0	-0.055	-0.015	16.368	-0.565	-0.565	0.000	0.000	0.000	0.000
98	A	115	MET	0	0.017	0.011	19.583	0.923	0.923	0.000	0.000	0.000	0.000
99	A	116	ARG	1	0.821	0.910	20.278	11.416	11.416	0.000	0.000	0.000	0.000
100	A	117	THR	0	-0.033	-0.021	21.085	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.791	-0.874	20.863	-14.211	-14.211	0.000	0.000	0.000	0.000
102	A	119	LEU	0	0.029	-0.010	23.439	0.391	0.391	0.000	0.000	0.000	0.000
103	A	120	ALA	0	0.006	-0.005	23.588	0.496	0.496	0.000	0.000	0.000	0.000
104	A	121	GLN	0	-0.027	-0.013	20.354	0.144	0.144	0.000	0.000	0.000	0.000
105	A	122	VAL	0	-0.005	-0.005	24.566	0.370	0.370	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.039	-0.001	27.961	0.526	0.526	0.000	0.000	0.000	0.000
107	A	124	HIS	0	-0.044	-0.023	26.277	0.540	0.540	0.000	0.000	0.000	0.000
108	A	125	ASP	-1	-0.797	-0.873	26.480	-11.513	-11.513	0.000	0.000	0.000	0.000
109	A	126	GLN	0	-0.026	-0.033	28.338	0.508	0.508	0.000	0.000	0.000	0.000
110	A	127	ARG	1	0.796	0.890	26.658	11.580	11.580	0.000	0.000	0.000	0.000
111	A	128	ILE	0	-0.001	0.027	27.709	0.270	0.270	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.012	-0.001	32.124	0.081	0.081	0.000	0.000	0.000	0.000
113	A	130	ILE	0	0.012	0.011	31.927	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	131	SER	0	-0.024	-0.029	35.905	0.270	0.270	0.000	0.000	0.000	0.000
115	A	132	PRO	0	0.059	0.005	38.935	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	133	GLN	0	0.057	0.022	41.061	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	134	HIS	0	0.039	0.049	35.511	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	135	ILE	0	0.016	0.013	36.484	-0.187	-0.187	0.000	0.000	0.000	0.000
119	A	136	GLN	0	-0.066	-0.035	37.574	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	137	TYR	0	-0.030	-0.048	34.665	0.081	0.081	0.000	0.000	0.000	0.000
121	A	138	PHE	0	0.010	-0.014	31.881	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	139	MET	0	-0.010	-0.007	34.580	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	140	TYR	0	-0.047	-0.043	36.698	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	141	HIS	1	0.882	0.923	33.336	9.230	9.230	0.000	0.000	0.000	0.000
125	A	142	ILE	0	-0.003	-0.001	31.476	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	143	LEU	0	-0.031	-0.027	33.706	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	144	LEU	0	0.041	0.021	36.543	0.038	0.038	0.000	0.000	0.000	0.000
128	A	145	GLY	0	0.039	0.021	32.547	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	146	LEU	0	-0.055	-0.034	32.593	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	147	HIS	0	-0.010	-0.016	34.784	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	148	VAL	0	0.026	0.018	33.881	0.125	0.125	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.011	0.005	30.192	0.033	0.033	0.000	0.000	0.000	0.000
133	A	150	HIS	0	-0.085	-0.061	34.319	0.411	0.411	0.000	0.000	0.000	0.000
134	A	151	GLU	-1	-0.926	-0.961	37.640	-7.469	-7.469	0.000	0.000	0.000	0.000
135	A	152	ALA	0	-0.007	0.011	35.631	0.143	0.143	0.000	0.000	0.000	0.000
136	A	153	GLY	0	-0.066	-0.038	37.041	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.009	0.006	31.036	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	155	VAL	0	-0.078	-0.055	33.182	0.280	0.280	0.000	0.000	0.000	0.000
139	A	156	HIS	0	0.051	0.022	26.047	0.164	0.164	0.000	0.000	0.000	0.000
140	A	157	ARG	1	0.846	0.931	29.426	9.830	9.830	0.000	0.000	0.000	0.000
141	A	158	ASP	0	-0.070	-0.054	25.063	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	159	LEU	0	0.080	0.073	27.052	-0.348	-0.348	0.000	0.000	0.000	0.000
143	A	160	HIS	0	-0.031	-0.037	23.392	0.030	0.030	0.000	0.000	0.000	0.000
144	A	161	PRO	0	-0.007	-0.008	26.647	-0.228	-0.228	0.000	0.000	0.000	0.000
145	A	162	GLY	0	0.015	0.012	22.651	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.035	-0.029	21.728	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	164	ILE	0	-0.015	-0.008	23.742	0.516	0.516	0.000	0.000	0.000	0.000
148	A	165	LEU	0	0.048	0.021	21.037	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	166	LEU	0	-0.041	-0.032	24.533	0.644	0.644	0.000	0.000	0.000	0.000
150	A	167	ALA	0	0.079	0.037	24.804	-0.522	-0.522	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.882	-0.952	23.861	-13.101	-13.101	0.000	0.000	0.000	0.000
152	A	169	ASN	0	-0.045	-0.030	26.597	0.444	0.444	0.000	0.000	0.000	0.000
153	A	170	ASN	0	-0.047	-0.029	29.094	0.131	0.131	0.000	0.000	0.000	0.000
154	A	171	ASP	-1	-0.785	-0.859	30.417	-9.301	-9.301	0.000	0.000	0.000	0.000
155	A	172	ILE	0	-0.064	-0.028	28.890	-0.361	-0.361	0.000	0.000	0.000	0.000
156	A	173	THR	0	-0.016	-0.001	26.147	0.263	0.263	0.000	0.000	0.000	0.000
157	A	174	ILE	0	-0.077	-0.031	26.355	-0.302	-0.302	0.000	0.000	0.000	0.000
158	A	175	CYS	-1	-0.792	-0.886	22.081	-14.214	-14.214	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.827	-0.927	21.279	-13.993	-13.993	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.055	-0.016	23.147	0.306	0.306	0.000	0.000	0.000	0.000
161	A	178	ASN	0	-0.022	-0.023	22.780	1.011	1.011	0.000	0.000	0.000	0.000
162	A	179	LEU	-1	-0.952	-0.967	24.501	-12.261	-12.261	0.000	0.000	0.000	0.000
163	A	192	TYR	-1	-0.682	-0.814	20.038	-13.298	-13.298	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.107	-0.067	21.530	0.452	0.452	0.000	0.000	0.000	0.000
165	A	194	THR	0	-0.084	-0.086	25.293	0.442	0.442	0.000	0.000	0.000	0.000
166	A	195	HIS	0	0.099	0.067	23.562	0.813	0.813	0.000	0.000	0.000	0.000
167	A	196	ARG	1	0.883	0.938	27.402	10.114	10.114	0.000	0.000	0.000	0.000
168	A	197	TRP	0	-0.052	-0.046	29.735	0.321	0.321	0.000	0.000	0.000	0.000
169	A	198	TYR	0	0.005	-0.025	28.390	0.247	0.247	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.830	0.935	27.239	11.167	11.167	0.000	0.000	0.000	0.000
171	A	200	ALA	0	0.075	0.042	33.819	0.203	0.203	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.000	0.009	37.335	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	202	GLU	-1	-0.738	-0.854	38.839	-8.020	-8.020	0.000	0.000	0.000	0.000
174	A	203	LEU	0	-0.016	-0.003	33.161	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	204	VAL	0	-0.043	-0.014	35.585	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	205	MET	0	-0.073	-0.022	37.064	0.100	0.100	0.000	0.000	0.000	0.000
177	A	206	GLN	0	-0.015	-0.020	35.819	0.209	0.209	0.000	0.000	0.000	0.000
178	A	207	PHE	0	-0.042	-0.013	37.746	0.071	0.071	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.913	0.948	38.585	7.246	7.246	0.000	0.000	0.000	0.000
180	A	209	GLY	0	0.006	0.017	39.417	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	210	PHE	0	-0.004	-0.007	34.160	0.171	0.171	0.000	0.000	0.000	0.000
182	A	211	THR	0	0.059	0.021	39.198	0.011	0.011	0.000	0.000	0.000	0.000
183	A	212	LYS	1	1.009	0.996	37.240	8.049	8.049	0.000	0.000	0.000	0.000
184	A	213	LEU	0	-0.003	0.012	37.911	-0.123	-0.123	0.000	0.000	0.000	0.000
185	A	214	VAL	0	-0.048	-0.021	34.537	0.058	0.058	0.000	0.000	0.000	0.000
186	A	215	ASP	-1	-0.669	-0.815	33.413	-9.720	-9.720	0.000	0.000	0.000	0.000
187	A	216	MET	0	0.001	0.013	35.278	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	217	TRP	0	0.022	0.018	36.094	0.153	0.153	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.019	-0.016	32.195	0.021	0.021	0.000	0.000	0.000	0.000
190	A	219	ALA	0	0.050	0.024	33.950	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	220	GLY	0	0.056	0.024	35.301	0.044	0.044	0.000	0.000	0.000	0.000
192	A	221	CYS	0	-0.132	-0.064	34.364	0.105	0.105	0.000	0.000	0.000	0.000
193	A	222	VAL	0	0.033	0.013	30.603	0.000	0.000	0.000	0.000	0.000	0.000
194	A	223	MET	0	0.022	0.025	33.545	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	ALA	0	-0.022	-0.018	36.843	0.096	0.096	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.841	-0.899	30.235	-10.421	-10.421	0.000	0.000	0.000	0.000
197	A	226	MET	0	0.007	0.009	33.010	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	227	PHE	0	0.013	0.012	34.958	0.078	0.078	0.000	0.000	0.000	0.000
199	A	228	ASN	0	-0.047	-0.041	37.437	0.235	0.235	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.758	0.888	31.225	9.754	9.754	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.945	0.963	32.951	8.729	8.729	0.000	0.000	0.000	0.000
202	A	231	ALA	0	0.049	0.045	31.152	0.245	0.245	0.000	0.000	0.000	0.000
203	A	232	LEU	0	0.036	0.024	33.280	0.153	0.153	0.000	0.000	0.000	0.000
204	A	233	PHE	0	0.020	0.007	35.942	0.119	0.119	0.000	0.000	0.000	0.000
205	A	234	ARG	1	0.911	0.954	32.694	8.843	8.843	0.000	0.000	0.000	0.000
206	A	235	GLY	0	-0.006	-0.001	34.560	0.206	0.206	0.000	0.000	0.000	0.000
207	A	236	SER	0	-0.001	0.007	32.642	-0.215	-0.215	0.000	0.000	0.000	0.000
208	A	237	THR	0	-0.029	-0.030	33.417	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	238	PHE	0	0.045	0.012	36.008	0.024	0.024	0.000	0.000	0.000	0.000
210	A	239	TYR	0	0.030	-0.002	37.954	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	240	ASN	0	0.013	0.006	36.831	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	241	GLN	0	0.015	0.010	34.579	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	242	LEU	0	0.038	0.014	37.941	0.091	0.091	0.000	0.000	0.000	0.000
214	A	243	ASN	0	-0.044	-0.020	41.174	0.083	0.083	0.000	0.000	0.000	0.000
215	A	244	LYS	1	0.936	0.973	37.603	8.483	8.483	0.000	0.000	0.000	0.000
216	A	245	ILE	0	0.013	0.024	38.216	0.043	0.043	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.008	-0.009	42.084	0.123	0.123	0.000	0.000	0.000	0.000
218	A	247	GLU	-1	-0.942	-0.958	44.032	-7.211	-7.211	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.032	-0.011	42.558	0.117	0.117	0.000	0.000	0.000	0.000
220	A	249	VAL	0	0.009	-0.009	44.062	0.132	0.132	0.000	0.000	0.000	0.000
221	A	250	GLY	0	0.019	0.025	46.931	0.147	0.147	0.000	0.000	0.000	0.000
222	A	251	THR	0	-0.074	-0.045	48.531	-0.151	-0.151	0.000	0.000	0.000	0.000
223	A	252	PRO	0	-0.015	0.010	47.072	0.124	0.124	0.000	0.000	0.000	0.000
224	A	253	LYS	1	0.961	0.979	50.179	5.900	5.900	0.000	0.000	0.000	0.000
225	A	254	ILE	0	0.046	0.022	51.109	-0.142	-0.142	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.863	-0.955	51.740	-5.919	-5.919	0.000	0.000	0.000	0.000
227	A	256	ASP	-1	-0.804	-0.887	49.456	-6.355	-6.355	0.000	0.000	0.000	0.000
228	A	257	VAL	0	0.014	0.004	46.733	-0.158	-0.158	0.000	0.000	0.000	0.000
229	A	258	VAL	0	-0.022	0.019	46.857	-0.164	-0.164	0.000	0.000	0.000	0.000
230	A	259	MET	0	-0.050	-0.001	48.242	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	260	PHE	0	0.014	0.008	43.667	-0.103	-0.103	0.000	0.000	0.000	0.000
232	A	261	SER	0	0.054	-0.007	42.854	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.049	-0.025	40.599	0.136	0.136	0.000	0.000	0.000	0.000
234	A	263	PRO	0	0.024	-0.016	42.740	0.092	0.092	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.064	0.031	41.064	0.166	0.166	0.000	0.000	0.000	0.000
236	A	265	ALA	0	-0.001	0.026	40.998	0.042	0.042	0.000	0.000	0.000	0.000
237	A	266	ARG	1	0.884	0.931	42.752	6.903	6.903	0.000	0.000	0.000	0.000
238	A	267	ASP	-1	-0.859	-0.923	45.650	-6.633	-6.633	0.000	0.000	0.000	0.000
239	A	268	TYR	0	-0.054	-0.027	39.286	0.011	0.011	0.000	0.000	0.000	0.000
240	A	269	LEU	0	0.026	0.006	44.152	0.058	0.058	0.000	0.000	0.000	0.000
241	A	270	ARG	1	0.847	0.939	47.041	6.529	6.529	0.000	0.000	0.000	0.000
242	A	271	ASN	0	0.014	0.000	49.932	0.192	0.192	0.000	0.000	0.000	0.000
243	A	272	SER	0	-0.069	-0.025	47.284	0.004	0.004	0.000	0.000	0.000	0.000
244	A	273	LEU	0	-0.009	0.001	49.358	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	274	SER	0	0.004	0.001	49.494	0.012	0.012	0.000	0.000	0.000	0.000
246	A	275	ASN	0	-0.011	-0.019	51.607	0.070	0.070	0.000	0.000	0.000	0.000
247	A	276	VAL	0	-0.009	0.013	48.801	0.081	0.081	0.000	0.000	0.000	0.000
248	A	277	PRO	0	0.025	0.014	51.891	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	278	ALA	0	0.048	0.020	49.826	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	279	ARG	1	0.818	0.913	43.719	7.234	7.234	0.000	0.000	0.000	0.000
251	A	280	ALA	0	0.012	0.007	49.745	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	281	TRP	0	0.128	0.037	42.880	-0.128	-0.128	0.000	0.000	0.000	0.000
253	A	282	THR	0	0.044	0.023	46.575	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	283	ALA	0	-0.010	-0.006	47.713	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	284	VAL	0	-0.107	-0.038	42.631	-0.117	-0.117	0.000	0.000	0.000	0.000
256	A	285	VAL	0	0.002	0.001	40.845	-0.232	-0.232	0.000	0.000	0.000	0.000
257	A	286	PRO	0	-0.014	-0.005	42.934	0.093	0.093	0.000	0.000	0.000	0.000
258	A	287	THR	0	-0.029	-0.017	40.758	0.159	0.159	0.000	0.000	0.000	0.000
259	A	288	ALA	0	-0.023	0.009	42.952	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	289	ASP	-1	-0.796	-0.903	44.577	-6.608	-6.608	0.000	0.000	0.000	0.000
261	A	290	PRO	0	-0.014	-0.028	47.679	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	291	VAL	0	0.001	0.009	48.248	0.009	0.009	0.000	0.000	0.000	0.000
263	A	292	ALA	0	0.047	0.020	43.645	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	293	LEU	0	-0.067	-0.033	44.705	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	294	ASP	-1	-0.816	-0.874	46.566	-6.445	-6.445	0.000	0.000	0.000	0.000
266	A	295	LEU	0	0.010	0.017	42.325	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	296	ILE	0	0.005	-0.013	41.008	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	297	ALA	0	-0.013	-0.013	43.223	-0.085	-0.085	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.836	0.903	45.686	6.379	6.379	0.000	0.000	0.000	0.000
270	A	299	MET	0	-0.014	-0.001	38.484	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	300	LEU	0	-0.077	-0.031	38.762	-0.183	-0.183	0.000	0.000	0.000	0.000
272	A	301	GLU	-1	-0.854	-0.925	42.591	-6.539	-6.539	0.000	0.000	0.000	0.000
273	A	302	PHE	0	-0.008	-0.013	43.848	-0.164	-0.164	0.000	0.000	0.000	0.000
274	A	303	ASN	0	-0.052	-0.049	44.140	-0.235	-0.235	0.000	0.000	0.000	0.000
275	A	304	PRO	0	0.034	0.018	42.600	0.067	0.067	0.000	0.000	0.000	0.000
276	A	305	GLN	0	-0.009	-0.025	44.611	0.090	0.090	0.000	0.000	0.000	0.000
277	A	306	ARG	1	0.831	0.908	47.715	6.447	6.447	0.000	0.000	0.000	0.000
278	A	307	ARG	1	0.703	0.837	40.277	7.839	7.839	0.000	0.000	0.000	0.000
279	A	308	ILE	0	-0.017	0.002	43.741	0.019	0.019	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.023	0.000	43.359	-0.181	-0.181	0.000	0.000	0.000	0.000
281	A	310	THR	0	0.051	0.005	38.875	0.139	0.139	0.000	0.000	0.000	0.000
282	A	311	GLU	-1	-0.772	-0.867	41.800	-6.776	-6.776	0.000	0.000	0.000	0.000
283	A	312	GLN	0	-0.042	-0.025	44.656	0.126	0.126	0.000	0.000	0.000	0.000
284	A	313	ALA	0	-0.031	-0.021	42.169	0.080	0.080	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.008	-0.001	39.691	0.030	0.030	0.000	0.000	0.000	0.000
286	A	315	ARG	1	0.840	0.914	43.570	6.672	6.672	0.000	0.000	0.000	0.000
287	A	316	HIS	0	-0.043	-0.007	45.871	0.117	0.117	0.000	0.000	0.000	0.000
288	A	317	PRO	0	0.037	0.003	47.257	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	318	TYR	0	0.006	0.004	40.965	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	319	PHE	0	-0.012	-0.013	40.272	-0.166	-0.166	0.000	0.000	0.000	0.000
291	A	320	GLU	-1	-0.945	-0.960	45.148	-6.199	-6.199	0.000	0.000	0.000	0.000
292	A	321	SER	0	-0.045	-0.025	45.464	0.067	0.067	0.000	0.000	0.000	0.000
293	A	322	LEU	0	-0.086	-0.049	40.598	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	323	PHE	0	-0.007	0.005	43.974	-0.040	-0.040	0.000	0.000	0.000	0.000
295	A	324	ASP	-1	-0.822	-0.897	44.830	-6.706	-6.706	0.000	0.000	0.000	0.000
296	A	325	PRO	0	-0.057	-0.041	45.317	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.022	0.006	44.862	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	327	ASP	-1	-0.818	-0.869	41.009	-8.003	-8.003	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.092	-0.048	41.011	-0.174	-0.174	0.000	0.000	0.000	0.000
300	A	329	THR	0	-0.029	-0.028	43.208	0.041	0.041	0.000	0.000	0.000	0.000
301	A	330	GLU	-1	-0.917	-0.958	41.370	-7.523	-7.523	0.000	0.000	0.000	0.000
302	A	331	GLY	0	-0.011	-0.018	37.608	-0.186	-0.186	0.000	0.000	0.000	0.000
303	A	332	LEU	0	-0.052	-0.009	36.654	-0.306	-0.306	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.043	-0.042	34.230	0.073	0.073	0.000	0.000	0.000	0.000
305	A	334	GLU	-1	-0.888	-0.952	37.184	-7.580	-7.580	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.885	0.942	37.499	7.476	7.476	0.000	0.000	0.000	0.000
307	A	336	PHE	0	0.011	0.007	30.002	0.018	0.018	0.000	0.000	0.000	0.000
308	A	337	HIS	0	-0.033	-0.007	35.593	0.011	0.011	0.000	0.000	0.000	0.000
309	A	338	PHE	0	0.025	0.006	28.256	-0.191	-0.191	0.000	0.000	0.000	0.000
310	A	339	ASP	-1	-0.846	-0.894	33.829	-8.809	-8.809	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.832	-0.912	30.812	-10.827	-10.827	0.000	0.000	0.000	0.000
312	A	341	SER	0	-0.123	-0.076	33.144	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	342	VAL	0	-0.009	0.010	32.293	0.037	0.037	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.017	-0.028	28.757	-0.374	-0.374	0.000	0.000	0.000	0.000
315	A	344	ASP	-1	-0.803	-0.902	29.671	-9.944	-9.944	0.000	0.000	0.000	0.000
316	A	345	VAL	0	-0.028	0.007	25.577	-0.505	-0.505	0.000	0.000	0.000	0.000
317	A	346	TYR	0	-0.017	-0.012	26.834	-0.520	-0.520	0.000	0.000	0.000	0.000
318	A	347	ASP	-1	-0.905	-0.956	28.983	-9.812	-9.812	0.000	0.000	0.000	0.000
319	A	348	MET	0	0.036	0.018	26.099	-0.075	-0.075	0.000	0.000	0.000	0.000
320	A	349	HIS	1	0.846	0.909	21.843	13.456	13.456	0.000	0.000	0.000	0.000
321	A	350	LYS	1	0.932	0.975	26.388	9.494	9.494	0.000	0.000	0.000	0.000
322	A	351	ILE	0	-0.018	-0.011	29.227	0.307	0.307	0.000	0.000	0.000	0.000
323	A	352	PHE	0	0.013	-0.001	21.573	0.088	0.088	0.000	0.000	0.000	0.000
324	A	353	THR	0	-0.022	-0.020	26.270	-0.245	-0.245	0.000	0.000	0.000	0.000
325	A	354	ALA	0	-0.056	-0.020	27.276	0.235	0.235	0.000	0.000	0.000	0.000
326	A	355	GLU	-1	-0.850	-0.916	27.693	-10.526	-10.526	0.000	0.000	0.000	0.000
327	A	356	VAL	0	-0.046	-0.001	24.049	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	357	GLU	-1	-0.967	-0.984	27.232	-9.978	-9.978	0.000	0.000	0.000	0.000
329	A	358	ARG	1	0.770	0.880	24.902	12.711	12.711	0.000	0.000	0.000	0.000
330	A	359	PHE	-1	-0.913	-0.949	21.802	-14.093	-14.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)