FMO DATABASE

FMODB ID: 2MG5R

Calculation Name: 2YXG-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YXG

Chain ID: B

ChEMBL ID:

UniProt ID: Q57695

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4051957.891617
FMO2-HF: Nuclear repulsion	3942227.631629
FMO2-HF: Total energy	-109730.259988
FMO2-MP2: Total energy	-110052.309884

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:2:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-243.534	-225.642	15.963	-10.742	-23.114	-0.059

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.921

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	4	GLY	0	0.061	0.064	3.857	1.893	3.650	-0.020	-0.849	-0.888	-0.001
5	A	6	TYR	0	0.044	0.020	2.405	-13.376	-9.243	4.253	-3.095	-5.291	-0.036
70	A	71	GLN	0	-0.006	0.011	2.646	-11.944	-9.199	3.075	-2.039	-3.781	-0.004
72	A	73	ILE	0	-0.052	-0.030	2.548	-3.317	-2.168	1.398	-0.449	-2.099	0.001
73	A	74	ALA	0	0.062	0.022	5.161	2.563	2.573	-0.001	-0.003	-0.005	0.000
96	A	97	ASP	-1	-0.848	-0.917	4.794	-30.169	-30.145	-0.001	-0.005	-0.018	0.000
97	A	98	ALA	0	-0.056	-0.043	2.330	-5.705	-5.572	2.249	-0.780	-1.602	-0.004
98	A	99	VAL	0	0.032	0.038	4.060	3.607	3.739	-0.001	-0.043	-0.089	0.000
127	A	128	PRO	0	-0.060	-0.021	2.698	-1.343	-0.286	0.389	-0.330	-1.115	-0.002
128	A	129	ILE	0	0.013	0.000	3.753	-1.709	-1.107	0.005	-0.270	-0.337	-0.002
129	A	130	VAL	0	-0.056	-0.028	3.037	-5.004	-3.530	0.853	-0.488	-1.839	0.005
130	A	131	LEU	0	0.055	0.020	5.182	3.484	3.540	-0.001	-0.003	-0.051	0.000
157	A	158	SER	0	0.019	0.019	2.510	-6.397	-4.978	0.862	-0.810	-1.471	-0.013
158	A	159	ALA	0	-0.015	-0.028	2.215	-6.288	-5.724	1.624	-0.634	-1.555	0.000
159	A	160	VAL	0	0.010	0.012	4.328	4.383	4.551	0.000	-0.028	-0.140	0.000
179	A	180	THR	0	-0.057	-0.026	2.762	-3.672	-2.452	0.191	-0.430	-0.982	-0.002
181	A	182	LEU	0	-0.026	-0.012	2.446	-4.240	-3.298	1.090	-0.460	-1.572	-0.001
197	A	198	LYS	1	0.911	0.938	4.670	34.002	34.166	-0.001	-0.020	-0.143	0.000
200	A	201	ILE	0	-0.019	0.001	4.677	-1.752	-1.609	-0.001	-0.006	-0.136	0.000
4	A	5	VAL	0	0.000	0.001	6.194	-0.660	-0.660	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.011	0.014	7.130	0.935	0.935	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.007	-0.008	9.968	-0.791	-0.791	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.024	0.014	11.474	1.402	1.402	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.008	0.000	14.144	0.231	0.231	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.006	-0.007	17.219	-0.550	-0.550	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.039	0.003	19.056	0.499	0.499	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.008	-0.007	22.102	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.918	0.940	25.406	10.414	10.414	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.043	-0.021	28.806	0.062	0.062	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.925	0.967	29.703	8.937	8.937	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.890	-0.917	27.609	-9.962	-9.962	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.001	-0.003	21.068	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.879	-0.942	23.742	-10.798	-10.798	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.024	-0.022	20.234	-0.432	-0.432	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.876	-0.921	21.532	-11.266	-11.266	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.032	-0.005	22.773	-0.310	-0.310	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.044	-0.028	15.974	-0.465	-0.465	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.825	-0.913	18.032	-13.691	-13.691	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.936	-0.963	19.304	-12.224	-12.224	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.030	-0.031	17.786	-0.294	-0.294	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.012	0.008	13.586	-0.767	-0.767	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.013	0.004	15.176	-1.264	-1.264	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.011	0.014	17.615	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.020	-0.009	13.199	-0.321	-0.321	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.017	-0.015	12.234	-0.862	-0.862	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.939	-0.955	14.141	-15.061	-15.061	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.099	-0.062	16.471	0.555	0.555	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.003	-0.002	13.641	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.058	-0.028	9.600	-1.463	-1.463	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.037	-0.046	5.254	2.607	2.607	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.020	-0.010	5.692	-3.687	-3.687	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.026	-0.009	6.712	2.211	2.211	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.027	-0.014	6.260	-1.513	-1.513	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.051	0.028	8.326	2.068	2.068	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.017	0.006	11.078	-0.343	-0.343	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.068	0.034	12.549	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.043	-0.044	13.171	0.594	0.594	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.064	-0.046	14.465	1.101	1.101	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.089	0.049	15.776	0.612	0.612	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.773	-0.889	16.819	-11.681	-11.681	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.052	0.044	16.069	0.791	0.791	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.052	-0.033	18.722	0.385	0.385	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.066	-0.029	21.821	0.594	0.594	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.019	0.008	18.535	0.343	0.343	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.010	-0.031	22.571	0.039	0.039	0.000	0.000	0.000	0.000
51	A	52	HIS	1	0.803	0.856	20.612	11.841	11.841	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.832	-0.922	20.827	-11.680	-11.680	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.783	-0.842	21.598	-11.444	-11.444	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.004	-0.004	14.442	0.206	0.206	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.902	0.958	16.587	11.983	11.983	0.000	0.000	0.000	0.000
56	A	57	LYS	1	1.005	0.999	17.060	10.825	10.825	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.030	-0.004	15.382	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.032	-0.018	11.405	-0.678	-0.678	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.923	-0.953	13.543	-13.864	-13.864	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.866	0.933	15.817	12.738	12.738	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.017	-0.021	10.850	-0.198	-0.198	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.011	0.002	10.903	-0.830	-0.830	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.893	-0.940	12.891	-14.785	-14.785	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.075	-0.035	15.814	0.265	0.265	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.024	-0.003	9.818	0.079	0.079	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.033	-0.013	13.237	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.035	0.017	10.912	0.356	0.356	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.738	0.858	11.407	16.214	16.214	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.017	0.000	8.221	-0.916	-0.916	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.027	0.014	5.615	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.026	-0.002	8.648	-1.039	-1.039	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.032	0.018	10.799	1.368	1.368	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.020	-0.010	12.341	-0.331	-0.331	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.001	-0.040	14.120	0.492	0.492	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.094	-0.054	17.815	-0.302	-0.302	0.000	0.000	0.000	0.000
79	A	80	CYS	0	0.000	0.028	20.722	0.476	0.476	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.012	-0.031	18.221	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.938	-0.966	18.600	-11.536	-11.536	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.835	-0.899	18.872	-13.006	-13.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.039	-0.014	15.130	-0.570	-0.570	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.009	0.025	14.427	-0.946	-0.946	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.834	-0.888	15.520	-13.543	-13.543	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.008	-0.017	14.552	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.015	-0.029	11.328	-1.315	-1.315	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.003	0.000	11.955	-0.713	-0.713	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.039	0.021	14.420	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.002	-0.007	9.815	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.807	-0.903	10.972	-21.285	-21.285	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.930	-0.970	11.811	-14.829	-14.829	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.103	-0.045	13.103	0.478	0.478	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.017	0.011	12.179	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.022	-0.014	7.826	-0.542	-0.542	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.058	-0.021	5.453	-2.620	-2.620	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.025	0.011	7.602	2.669	2.669	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.022	-0.015	10.595	-0.621	-0.621	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.013	-0.008	13.692	0.446	0.446	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.022	-0.012	16.246	0.340	0.340	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.086	0.048	18.150	0.092	0.092	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.030	-0.010	21.750	0.375	0.375	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.027	-0.036	23.407	0.085	0.085	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.878	0.958	23.932	10.988	10.988	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.055	0.044	21.195	0.378	0.378	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.022	-0.004	23.110	-0.348	-0.348	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.061	0.027	19.557	-0.872	-0.872	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.740	-0.819	19.981	-13.095	-13.095	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.027	-0.008	21.473	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.002	-0.009	17.180	-0.325	-0.325	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.877	0.915	16.596	13.180	13.180	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.850	0.902	16.965	11.355	11.355	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.016	0.033	15.522	0.499	0.499	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.023	-0.011	12.224	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.064	0.033	13.086	-0.941	-0.941	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.793	0.872	15.191	13.121	13.121	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.013	-0.001	11.003	0.082	0.082	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.006	0.011	11.064	-0.429	-0.429	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.808	-0.875	12.065	-14.459	-14.459	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.114	-0.062	13.514	0.545	0.545	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.013	0.006	8.239	0.279	0.279	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.052	-0.043	10.695	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.024	0.007	6.163	-2.288	-2.288	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.003	-0.018	8.764	-1.170	-1.170	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.002	-0.017	11.549	2.288	2.288	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.041	0.005	14.510	-0.336	-0.336	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.051	0.032	17.192	0.805	0.805	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.050	-0.025	20.621	0.456	0.456	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.865	0.931	19.088	14.493	14.493	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.015	0.016	18.048	0.561	0.561	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.013	0.006	21.434	0.475	0.475	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.045	-0.030	19.774	0.550	0.550	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.030	-0.024	18.801	-1.076	-1.076	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.034	0.025	13.150	0.606	0.606	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.893	-0.946	16.764	-14.391	-14.391	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.064	0.031	15.404	-0.518	-0.518	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.981	0.986	15.911	12.222	12.222	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.030	-0.036	16.461	0.284	0.284	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.024	0.013	10.910	-0.282	-0.282	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.831	0.925	12.564	15.051	15.051	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.003	-0.009	14.515	-0.179	-0.179	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.037	-0.011	11.913	0.260	0.260	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.035	0.017	10.143	-0.231	-0.231	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.967	-0.999	11.295	-16.920	-16.920	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.976	-0.974	14.707	-14.252	-14.252	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.062	-0.035	11.584	0.409	0.409	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.015	0.004	10.090	-1.595	-1.595	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.017	0.014	7.005	-2.300	-2.300	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.032	-0.010	5.582	-4.037	-4.037	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.896	0.995	7.352	21.579	21.579	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.754	-0.876	8.691	-17.524	-17.524	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.011	0.002	11.632	0.024	0.024	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.031	-0.011	14.681	1.770	1.770	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.004	0.002	16.757	-0.491	-0.491	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.011	-0.003	19.003	0.269	0.269	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.054	0.016	15.763	-0.524	-0.524	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.025	0.018	17.560	-0.579	-0.579	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.016	-0.001	15.273	0.805	0.805	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.007	-0.005	12.348	-0.790	-0.790	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.005	-0.016	13.876	-0.921	-0.921	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.932	-0.970	16.445	-15.079	-15.079	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.031	-0.019	11.708	-0.322	-0.322	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.045	-0.010	10.033	-1.606	-1.606	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.038	-0.011	13.291	-0.308	-0.308	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.820	-0.909	14.996	-16.525	-16.525	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.073	-0.035	12.443	-0.157	-0.157	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.829	0.917	11.593	19.468	19.468	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.011	0.027	6.647	-1.015	-1.015	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.017	0.012	5.629	0.115	0.115	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.009	-0.002	6.429	3.049	3.049	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.017	-0.022	9.360	-1.347	-1.347	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.034	-0.018	11.723	1.012	1.012	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.705	-0.815	13.284	-20.415	-20.415	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.818	-0.933	14.728	-16.108	-16.108	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.030	-0.017	15.300	0.510	0.510	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.013	-0.010	10.784	-1.074	-1.074	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.009	0.024	13.089	-0.885	-0.885	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.006	-0.012	15.430	-0.285	-0.285	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.008	0.004	10.421	-0.226	-0.226	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.027	-0.009	9.712	-1.098	-1.098	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.033	-0.009	12.022	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.053	-0.017	14.309	0.662	0.662	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.011	0.011	12.195	0.075	0.075	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.009	-0.004	8.537	-2.701	-2.701	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.061	0.016	5.399	-3.648	-3.648	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.054	-0.006	6.369	2.561	2.561	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.069	-0.052	8.054	2.535	2.535	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.016	0.000	11.295	0.122	0.122	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.038	0.000	14.946	0.484	0.484	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.002	0.005	12.602	0.626	0.626	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.018	-0.037	14.481	0.082	0.082	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.030	-0.015	16.518	0.697	0.697	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.027	0.013	17.927	0.519	0.519	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.018	0.019	14.867	-0.650	-0.650	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.849	0.925	14.829	16.227	16.227	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.783	-0.895	16.628	-14.770	-14.770	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.011	-0.005	11.929	-0.393	-0.393	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.016	0.002	11.234	-1.183	-1.183	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.871	-0.924	13.004	-16.359	-16.359	0.000	0.000	0.000	0.000
214	A	215	MET	0	-0.058	-0.014	14.209	0.181	0.181	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.010	-0.009	8.907	-0.388	-0.388	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.010	-0.009	10.989	-3.042	-3.042	0.000	0.000	0.000	0.000
217	A	218	TYR	0	0.061	0.022	13.009	0.036	0.036	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.007	-0.004	13.396	0.328	0.328	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.097	-0.048	8.287	-1.256	-1.256	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-1.001	-0.989	12.230	-20.079	-20.079	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.028	-0.005	15.253	1.023	1.023	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.816	-0.905	17.494	-13.269	-13.269	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.011	-0.044	15.234	0.029	0.029	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.953	-0.961	20.173	-11.298	-11.298	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.860	0.901	20.983	12.574	12.574	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.027	0.024	17.249	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.872	0.930	19.002	13.014	13.014	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.860	-0.897	21.868	-11.803	-11.803	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.009	0.008	18.723	0.369	0.369	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.021	0.004	18.863	-0.440	-0.440	0.000	0.000	0.000	0.000
231	A	232	TYR	0	-0.053	-0.049	20.116	0.248	0.248	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.860	0.944	22.493	13.202	13.202	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.034	0.015	18.242	0.237	0.237	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.002	0.006	21.782	0.119	0.119	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.028	-0.025	22.776	0.038	0.038	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.071	0.033	20.906	0.160	0.160	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.036	-0.009	17.812	-0.458	-0.458	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.928	0.969	20.482	10.919	10.919	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.006	0.008	23.522	0.203	0.203	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.028	-0.013	18.999	0.049	0.049	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.057	-0.025	20.480	-0.129	-0.129	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.026	0.003	23.067	0.367	0.367	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.751	-0.850	25.822	-9.275	-9.275	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.011	-0.016	23.379	-0.484	-0.484	0.000	0.000	0.000	0.000
245	A	246	ASN	0	0.058	0.046	17.126	0.248	0.248	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.028	0.011	19.518	-0.193	-0.193	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.021	0.020	21.205	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.011	0.016	22.865	0.232	0.232	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.029	0.015	18.373	0.182	0.182	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.833	0.917	21.733	12.244	12.244	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.056	-0.031	23.584	0.481	0.481	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.022	-0.006	23.391	0.291	0.291	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.009	-0.005	19.559	0.134	0.134	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.011	-0.011	24.091	0.302	0.302	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.086	-0.030	27.544	0.255	0.255	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.051	-0.012	22.330	0.068	0.068	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.019	0.003	27.650	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.886	0.952	20.274	13.326	13.326	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.013	0.013	23.089	0.176	0.176	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.032	0.003	22.657	-0.648	-0.648	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.021	0.021	24.235	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.877	-0.952	27.381	-10.072	-10.072	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.026	0.000	24.229	-0.479	-0.479	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.787	0.870	24.857	11.411	11.411	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.015	0.017	27.087	-0.148	-0.148	0.000	0.000	0.000	0.000
266	A	267	PRO	0	-0.044	-0.035	27.007	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.053	-0.021	23.229	0.038	0.038	0.000	0.000	0.000	0.000
268	A	269	CYS	0	0.004	-0.006	27.928	0.226	0.226	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.893	-0.954	29.414	-9.354	-9.354	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.048	0.005	28.848	0.048	0.048	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.007	-0.027	31.265	0.348	0.348	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.825	-0.927	33.769	-8.456	-8.456	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.941	-0.959	35.439	-8.500	-8.500	0.000	0.000	0.000	0.000
274	A	275	HIS	1	0.830	0.873	30.300	9.264	9.264	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.899	0.947	31.040	8.476	8.476	0.000	0.000	0.000	0.000
276	A	277	LYS	1	1.006	0.999	32.297	7.867	7.867	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.045	-0.017	29.928	0.006	0.006	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.005	-0.005	25.412	-0.142	-0.142	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.839	-0.916	28.903	-8.886	-8.886	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.075	-0.033	31.386	0.223	0.223	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.013	-0.001	26.020	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.002	-0.003	24.770	-0.325	-0.325	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.863	0.934	27.969	8.823	8.823	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.906	-0.957	29.808	-9.340	-9.340	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.100	-0.054	23.903	-0.193	-0.193	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.027	-0.006	27.518	-0.213	-0.213	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.069	-0.046	23.879	-0.109	-0.109	0.000	0.000	0.000	0.000
288	A	289	ILE	-1	-0.939	-0.955	27.854	-9.353	-9.353	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)