FMO DATABASE

FMODB ID: 3MM4L

Calculation Name: 2PW6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PW6

Chain ID: A

ChEMBL ID:

UniProt ID: P24197

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3216977.850124
FMO2-HF: Nuclear repulsion	3121495.738737
FMO2-HF: Total energy	-95482.111387
FMO2-MP2: Total energy	-95759.895663

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:14:ARG)

Summations of interaction energy for fragment #1(A:14:ARG)

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.
-639.17	-633.072	45.86	-25.012	-26.946	-0.302

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.574 / q_NPA : 1.755

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	16	PRO	0	0.050	0.036	2.968	-8.975	-6.372	0.360	-1.179	-1.783	-0.007
4	A	17	ALA	0	-0.038	-0.018	5.069	2.357	2.396	-0.001	-0.002	-0.036	0.000
134	A	160	ALA	0	0.033	0.019	4.619	-4.470	-4.391	-0.001	-0.004	-0.074	0.000
135	A	161	ALA	0	0.005	0.012	4.452	-12.892	-12.722	-0.001	-0.012	-0.158	0.000
137	A	163	ARG	1	0.775	0.867	2.411	105.250	108.314	1.714	-1.319	-3.459	-0.008
138	A	164	ASP	-1	-0.836	-0.896	1.726	-226.205	-229.562	31.628	-15.283	-12.988	-0.182
139	A	165	GLU	-1	-0.857	-0.884	3.462	-50.493	-50.322	0.005	-0.009	-0.167	-0.001
140	A	166	GLY	0	-0.018	-0.004	4.546	7.705	7.750	-0.001	-0.006	-0.037	0.000
220	A	246	ASP	-1	-0.825	-0.928	1.978	-111.058	-110.548	7.320	-3.938	-3.892	-0.054
221	A	247	GLY	0	-0.006	0.001	4.460	6.554	6.609	-0.001	-0.017	-0.038	0.000
223	A	249	GLU	-1	-0.749	-0.844	2.092	-130.709	-128.093	4.838	-3.216	-4.239	-0.050
245	A	271	GLY	-1	-0.790	-0.897	4.201	-84.249	-84.146	0.000	-0.027	-0.075	0.000
5	A	18	LEU	0	0.010	-0.008	7.716	2.293	2.293	0.000	0.000	0.000	0.000
6	A	19	PHE	0	-0.002	0.011	11.164	1.334	1.334	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.012	-0.014	14.681	0.470	0.470	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.050	0.015	17.450	0.872	0.872	0.000	0.000	0.000	0.000
9	A	22	HIS	0	-0.001	0.005	20.955	1.428	1.428	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.026	0.001	22.905	0.583	0.583	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.012	-0.030	23.946	0.816	0.816	0.000	0.000	0.000	0.000
12	A	25	PRO	0	-0.099	-0.051	26.752	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	26	MET	0	0.036	0.047	27.669	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.026	-0.040	29.314	0.150	0.150	0.000	0.000	0.000	0.000
15	A	28	VAL	0	-0.029	0.016	28.351	0.540	0.540	0.000	0.000	0.000	0.000
16	A	29	LEU	0	0.041	0.046	30.170	-0.351	-0.351	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.928	-0.981	29.375	-19.387	-19.387	0.000	0.000	0.000	0.000
18	A	31	ASP	0	-0.016	-0.035	28.401	0.295	0.295	0.000	0.000	0.000	0.000
19	A	32	ASN	0	0.027	0.023	26.687	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.039	0.018	23.678	-0.552	-0.552	0.000	0.000	0.000	0.000
21	A	34	TYR	0	0.000	-0.036	22.323	-1.055	-1.055	0.000	0.000	0.000	0.000
22	A	35	THR	0	0.018	0.001	21.639	-0.901	-0.901	0.000	0.000	0.000	0.000
23	A	36	ARG	1	0.965	0.978	22.424	22.791	22.791	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.024	-0.047	18.060	-0.981	-0.981	0.000	0.000	0.000	0.000
25	A	38	TRP	0	0.061	0.015	17.584	-1.274	-1.274	0.000	0.000	0.000	0.000
26	A	39	GLN	0	0.017	0.012	17.486	-0.726	-0.726	0.000	0.000	0.000	0.000
27	A	40	LYS	0	-0.026	0.035	16.320	-0.143	-0.143	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.018	-0.015	12.465	-1.247	-1.247	0.000	0.000	0.000	0.000
29	A	42	GLY	0	0.032	0.019	13.615	-2.614	-2.614	0.000	0.000	0.000	0.000
30	A	43	MET	0	-0.067	-0.029	15.308	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.069	-0.025	12.650	0.304	0.304	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.044	-0.009	8.868	-2.758	-2.758	0.000	0.000	0.000	0.000
33	A	46	PRO	0	-0.011	-0.003	5.473	2.285	2.285	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.877	0.909	8.198	36.146	36.146	0.000	0.000	0.000	0.000
35	A	48	PRO	0	-0.013	-0.014	8.093	-3.303	-3.303	0.000	0.000	0.000	0.000
36	A	49	GLN	0	-0.010	-0.002	7.745	7.474	7.474	0.000	0.000	0.000	0.000
37	A	50	ALA	0	-0.021	-0.009	10.110	4.414	4.414	0.000	0.000	0.000	0.000
38	A	51	ILE	0	-0.007	-0.006	10.563	-4.789	-4.789	0.000	0.000	0.000	0.000
39	A	52	VAL	0	0.006	0.010	12.018	2.641	2.641	0.000	0.000	0.000	0.000
40	A	53	VAL	0	-0.016	-0.011	13.375	-1.431	-1.431	0.000	0.000	0.000	0.000
41	A	54	VAL	0	-0.005	-0.003	15.533	1.175	1.175	0.000	0.000	0.000	0.000
42	A	55	SER	0	0.013	-0.016	17.684	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	56	ALA	0	0.049	0.023	20.949	0.444	0.444	0.000	0.000	0.000	0.000
44	A	57	HIS	0	-0.121	-0.066	23.379	0.903	0.903	0.000	0.000	0.000	0.000
45	A	58	TRP	0	-0.064	-0.027	19.587	0.423	0.423	0.000	0.000	0.000	0.000
46	A	59	PHE	0	0.030	0.023	23.967	-0.649	-0.649	0.000	0.000	0.000	0.000
47	A	60	THR	0	0.056	0.035	25.762	0.696	0.696	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.906	0.959	26.842	18.493	18.493	0.000	0.000	0.000	0.000
49	A	62	GLY	0	0.028	0.012	25.731	0.403	0.403	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.005	-0.003	19.757	-0.663	-0.663	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.031	0.027	23.143	0.856	0.856	0.000	0.000	0.000	0.000
52	A	65	VAL	0	0.014	-0.013	18.975	-1.376	-1.376	0.000	0.000	0.000	0.000
53	A	66	THR	0	-0.007	-0.003	21.157	0.802	0.802	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.018	-0.015	20.642	-1.573	-1.573	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.069	-0.021	21.237	-0.833	-0.833	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.852	-0.924	23.782	-22.406	-22.406	0.000	0.000	0.000	0.000
57	A	70	THR	-1	-0.881	-0.925	26.392	-21.066	-21.066	0.000	0.000	0.000	0.000
58	A	84	LEU	1	0.847	0.909	31.192	18.311	18.311	0.000	0.000	0.000	0.000
59	A	85	TYR	0	0.072	0.032	28.321	0.473	0.473	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.903	-0.933	32.258	-17.354	-17.354	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.084	-0.058	28.452	0.046	0.046	0.000	0.000	0.000	0.000
62	A	88	HIS	0	0.028	0.006	29.183	0.021	0.021	0.000	0.000	0.000	0.000
63	A	89	TYR	0	0.000	-0.022	20.044	-0.469	-0.469	0.000	0.000	0.000	0.000
64	A	90	PRO	0	-0.022	0.005	24.686	-0.491	-0.491	0.000	0.000	0.000	0.000
65	A	91	ALA	0	0.027	0.025	19.877	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	92	PRO	0	-0.023	0.001	19.239	0.526	0.526	0.000	0.000	0.000	0.000
67	A	93	GLY	0	0.105	0.056	19.721	-1.611	-1.611	0.000	0.000	0.000	0.000
68	A	94	SER	0	-0.043	-0.022	15.464	0.152	0.152	0.000	0.000	0.000	0.000
69	A	95	PRO	0	0.042	0.001	18.150	-1.058	-1.058	0.000	0.000	0.000	0.000
70	A	96	ALA	0	0.010	0.015	17.015	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	97	LEU	0	0.012	0.012	12.048	-1.197	-1.197	0.000	0.000	0.000	0.000
72	A	98	ALA	0	0.035	0.010	15.329	-0.786	-0.786	0.000	0.000	0.000	0.000
73	A	99	GLN	0	-0.079	-0.044	18.381	0.723	0.723	0.000	0.000	0.000	0.000
74	A	100	ARG	1	0.826	0.882	10.063	47.471	47.471	0.000	0.000	0.000	0.000
75	A	101	LEU	0	-0.002	0.000	13.833	-1.428	-1.428	0.000	0.000	0.000	0.000
76	A	102	VAL	0	0.009	-0.009	15.475	0.292	0.292	0.000	0.000	0.000	0.000
77	A	103	GLU	-1	-0.915	-0.963	16.455	-32.271	-32.271	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.107	-0.041	10.181	0.173	0.173	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.008	-0.002	14.096	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	106	ALA	0	0.009	0.036	16.364	1.561	1.561	0.000	0.000	0.000	0.000
81	A	107	PRO	0	-0.055	-0.037	17.867	-0.924	-0.924	0.000	0.000	0.000	0.000
82	A	108	ILE	0	-0.031	-0.028	18.354	1.510	1.510	0.000	0.000	0.000	0.000
83	A	109	PRO	0	-0.040	-0.026	21.095	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	110	VAL	0	-0.008	-0.001	19.744	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	111	THR	0	-0.037	-0.012	23.212	0.939	0.939	0.000	0.000	0.000	0.000
86	A	112	LEU	0	-0.021	-0.017	22.481	-0.926	-0.926	0.000	0.000	0.000	0.000
87	A	113	ASP	-1	-0.839	-0.904	25.295	-21.305	-21.305	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.788	0.868	25.384	20.841	20.841	0.000	0.000	0.000	0.000
89	A	115	GLU	-1	-0.926	-0.951	26.744	-19.763	-19.763	0.000	0.000	0.000	0.000
90	A	116	ALA	0	-0.012	-0.015	25.150	-0.848	-0.848	0.000	0.000	0.000	0.000
91	A	117	TRP	0	-0.062	-0.041	21.972	0.540	0.540	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.003	0.006	25.828	-0.462	-0.462	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.083	0.026	20.521	-0.365	-0.365	0.000	0.000	0.000	0.000
94	A	120	ASP	-1	-0.738	-0.801	24.424	-24.205	-24.205	0.000	0.000	0.000	0.000
95	A	121	HIS	0	0.049	-0.008	25.942	-1.039	-1.039	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.015	0.012	25.006	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	123	SER	0	-0.007	-0.049	21.257	-1.114	-1.114	0.000	0.000	0.000	0.000
98	A	124	TRP	0	-0.058	-0.030	21.708	-0.808	-0.808	0.000	0.000	0.000	0.000
99	A	125	GLY	0	0.028	0.013	23.867	-0.240	-0.240	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.010	-0.015	17.926	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	127	LEU	0	0.020	0.006	17.649	-0.867	-0.867	0.000	0.000	0.000	0.000
102	A	128	ILE	0	-0.019	-0.006	20.501	-0.375	-0.375	0.000	0.000	0.000	0.000
103	A	129	LYS	1	0.804	0.921	21.631	23.783	23.783	0.000	0.000	0.000	0.000
104	A	130	MET	0	-0.051	-0.021	12.589	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	131	TYR	0	0.044	0.003	12.366	-1.466	-1.466	0.000	0.000	0.000	0.000
106	A	132	PRO	0	0.000	0.011	18.928	0.631	0.631	0.000	0.000	0.000	0.000
107	A	133	ASP	-1	-0.936	-0.966	21.349	-24.639	-24.639	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.052	-0.015	20.793	0.402	0.402	0.000	0.000	0.000	0.000
109	A	135	ASP	-1	-0.807	-0.892	18.186	-31.261	-31.261	0.000	0.000	0.000	0.000
110	A	136	ILE	0	-0.038	-0.017	13.230	-1.161	-1.161	0.000	0.000	0.000	0.000
111	A	137	PRO	0	-0.025	-0.009	14.470	0.835	0.835	0.000	0.000	0.000	0.000
112	A	138	MET	0	-0.021	0.001	15.098	-2.221	-2.221	0.000	0.000	0.000	0.000
113	A	139	VAL	0	0.013	0.006	15.867	1.346	1.346	0.000	0.000	0.000	0.000
114	A	140	GLN	0	-0.006	0.026	17.201	-0.776	-0.776	0.000	0.000	0.000	0.000
115	A	141	LEU	0	0.023	0.008	15.558	0.174	0.174	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.030	-0.026	19.017	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	143	ILE	0	-0.017	0.000	19.987	-0.893	-0.893	0.000	0.000	0.000	0.000
118	A	144	ASP	-1	-0.726	-0.818	21.924	-22.480	-22.480	0.000	0.000	0.000	0.000
119	A	145	SER	0	0.003	-0.027	23.919	0.014	0.014	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.158	-0.106	26.500	0.604	0.604	0.000	0.000	0.000	0.000
121	A	147	LYS	1	0.822	0.916	22.381	24.385	24.385	0.000	0.000	0.000	0.000
122	A	148	PRO	0	0.057	0.030	22.687	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	149	ALA	0	0.038	0.005	21.142	-1.017	-1.017	0.000	0.000	0.000	0.000
124	A	150	ALA	0	0.078	0.043	18.648	-1.490	-1.490	0.000	0.000	0.000	0.000
125	A	151	TRP	0	0.012	-0.013	17.319	-1.706	-1.706	0.000	0.000	0.000	0.000
126	A	152	HIS	0	0.027	0.023	17.095	-2.408	-2.408	0.000	0.000	0.000	0.000
127	A	153	PHE	0	0.022	0.025	11.968	-2.075	-2.075	0.000	0.000	0.000	0.000
128	A	154	GLU	-1	-0.887	-0.975	12.795	-40.087	-40.087	0.000	0.000	0.000	0.000
129	A	155	MET	0	-0.081	-0.020	13.183	-1.466	-1.466	0.000	0.000	0.000	0.000
130	A	156	GLY	0	0.060	0.027	11.348	-2.074	-2.074	0.000	0.000	0.000	0.000
131	A	157	ARG	1	0.882	0.948	8.425	44.113	44.113	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.885	0.960	8.373	33.823	33.823	0.000	0.000	0.000	0.000
133	A	159	LEU	0	0.025	0.000	9.163	-2.782	-2.782	0.000	0.000	0.000	0.000
136	A	162	LEU	0	0.034	0.012	5.457	-5.394	-5.394	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.015	-0.004	5.618	7.558	7.558	0.000	0.000	0.000	0.000
142	A	168	MET	0	-0.012	0.000	6.505	-7.226	-7.226	0.000	0.000	0.000	0.000
143	A	169	LEU	0	0.004	0.003	7.642	5.255	5.255	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.001	-0.002	9.853	-0.834	-0.834	0.000	0.000	0.000	0.000
145	A	171	ALA	0	0.038	0.023	13.013	2.372	2.372	0.000	0.000	0.000	0.000
146	A	172	SER	0	-0.045	-0.021	15.559	0.442	0.442	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.052	0.013	18.808	0.681	0.681	0.000	0.000	0.000	0.000
148	A	174	ASN	0	-0.110	-0.074	21.811	0.491	0.491	0.000	0.000	0.000	0.000
149	A	175	VAL	0	0.053	0.030	20.197	0.430	0.430	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.001	0.018	23.125	0.622	0.622	0.000	0.000	0.000	0.000
151	A	177	HIS	0	0.050	0.010	26.955	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.006	-0.009	28.896	0.626	0.626	0.000	0.000	0.000	0.000
153	A	179	LEU	0	0.067	0.025	31.205	0.513	0.513	0.000	0.000	0.000	0.000
154	A	180	ARG	1	0.908	0.962	34.467	17.121	17.121	0.000	0.000	0.000	0.000
155	A	181	THR	0	-0.036	-0.015	34.780	0.310	0.310	0.000	0.000	0.000	0.000
156	A	182	VAL	0	0.002	0.030	32.961	0.082	0.082	0.000	0.000	0.000	0.000
157	A	183	LYS	1	0.809	0.910	35.780	16.707	16.707	0.000	0.000	0.000	0.000
158	A	184	TRP	0	-0.005	-0.036	33.672	-0.214	-0.214	0.000	0.000	0.000	0.000
159	A	185	HIS	0	-0.039	-0.014	37.879	0.070	0.070	0.000	0.000	0.000	0.000
160	A	186	GLY	0	0.038	0.037	40.281	0.036	0.036	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.860	-0.913	39.775	-15.725	-15.725	0.000	0.000	0.000	0.000
162	A	188	SER	0	0.055	0.002	34.936	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	189	SER	0	-0.060	-0.025	35.020	-0.558	-0.558	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.020	0.016	31.494	0.299	0.299	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.025	-0.024	33.600	0.662	0.662	0.000	0.000	0.000	0.000
166	A	192	PRO	0	0.006	-0.008	33.184	-0.565	-0.565	0.000	0.000	0.000	0.000
167	A	193	TRP	0	0.046	0.017	31.698	-0.494	-0.494	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.037	0.027	30.257	-0.493	-0.493	0.000	0.000	0.000	0.000
169	A	195	THR	0	0.003	-0.009	28.598	-0.868	-0.868	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.045	-0.011	28.067	-0.815	-0.815	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.030	0.014	23.984	-0.635	-0.635	0.000	0.000	0.000	0.000
172	A	198	ASN	0	0.022	0.020	23.837	-1.364	-1.364	0.000	0.000	0.000	0.000
173	A	199	GLU	-1	-0.827	-0.917	23.161	-25.044	-25.044	0.000	0.000	0.000	0.000
174	A	200	TYR	0	-0.033	-0.003	23.352	-0.584	-0.584	0.000	0.000	0.000	0.000
175	A	201	VAL	0	0.025	0.005	19.261	-0.979	-0.979	0.000	0.000	0.000	0.000
176	A	202	LYS	1	0.769	0.848	19.032	23.919	23.919	0.000	0.000	0.000	0.000
177	A	203	ALA	0	-0.044	-0.018	18.644	-1.258	-1.258	0.000	0.000	0.000	0.000
178	A	204	ASN	0	-0.045	-0.037	18.492	-0.245	-0.245	0.000	0.000	0.000	0.000
179	A	205	LEU	0	0.005	0.004	14.211	-1.241	-1.241	0.000	0.000	0.000	0.000
180	A	206	THR	0	-0.003	-0.004	12.476	-1.811	-1.811	0.000	0.000	0.000	0.000
181	A	207	TRP	0	-0.011	0.017	13.847	-0.363	-0.363	0.000	0.000	0.000	0.000
182	A	208	GLN	0	-0.058	-0.037	10.333	-1.006	-1.006	0.000	0.000	0.000	0.000
183	A	209	GLY	0	0.024	0.007	14.231	2.011	2.011	0.000	0.000	0.000	0.000
184	A	210	PRO	0	-0.046	-0.031	15.169	-1.562	-1.562	0.000	0.000	0.000	0.000
185	A	211	VAL	0	0.041	0.030	15.806	0.737	0.737	0.000	0.000	0.000	0.000
186	A	212	GLU	-1	-0.904	-0.969	17.354	-25.038	-25.038	0.000	0.000	0.000	0.000
187	A	213	GLN	0	-0.050	-0.019	19.980	1.500	1.500	0.000	0.000	0.000	0.000
188	A	214	HIS	0	0.065	0.049	14.300	1.820	1.820	0.000	0.000	0.000	0.000
189	A	215	PRO	0	0.027	0.020	18.961	0.517	0.517	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.024	0.001	16.851	0.788	0.788	0.000	0.000	0.000	0.000
191	A	217	VAL	0	-0.012	0.001	17.718	-0.241	-0.241	0.000	0.000	0.000	0.000
192	A	218	ASN	0	-0.018	-0.020	20.356	0.745	0.745	0.000	0.000	0.000	0.000
193	A	219	TYR	0	-0.012	-0.009	22.727	0.983	0.983	0.000	0.000	0.000	0.000
194	A	220	LEU	0	-0.059	-0.049	24.527	0.630	0.630	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.892	-0.931	27.170	-20.476	-20.476	0.000	0.000	0.000	0.000
196	A	222	HIS	0	-0.020	0.006	27.320	0.293	0.293	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.870	-0.935	29.380	-18.800	-18.800	0.000	0.000	0.000	0.000
198	A	224	GLY	0	-0.019	-0.011	31.302	0.553	0.553	0.000	0.000	0.000	0.000
199	A	225	GLY	0	0.041	0.013	28.344	-0.329	-0.329	0.000	0.000	0.000	0.000
200	A	226	THR	0	0.013	-0.008	29.225	-0.393	-0.393	0.000	0.000	0.000	0.000
201	A	227	LEU	0	-0.055	-0.010	31.659	0.306	0.306	0.000	0.000	0.000	0.000
202	A	228	SER	0	0.019	-0.008	28.237	0.250	0.250	0.000	0.000	0.000	0.000
203	A	229	ASN	0	-0.047	-0.032	25.629	-0.478	-0.478	0.000	0.000	0.000	0.000
204	A	230	PRO	0	-0.049	-0.017	29.032	0.147	0.147	0.000	0.000	0.000	0.000
205	A	231	THR	0	-0.073	-0.053	29.954	0.697	0.697	0.000	0.000	0.000	0.000
206	A	232	PRO	0	0.038	0.010	25.612	-0.348	-0.348	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.812	-0.843	24.523	-23.091	-23.091	0.000	0.000	0.000	0.000
208	A	234	HIS	1	0.834	0.893	23.508	22.192	22.192	0.000	0.000	0.000	0.000
209	A	235	TYR	0	0.000	0.004	20.541	-0.905	-0.905	0.000	0.000	0.000	0.000
210	A	236	LEU	0	0.023	-0.009	20.217	-1.321	-1.321	0.000	0.000	0.000	0.000
211	A	237	PRO	0	0.004	0.005	17.999	-1.691	-1.691	0.000	0.000	0.000	0.000
212	A	238	LEU	0	0.017	0.019	14.601	-2.376	-2.376	0.000	0.000	0.000	0.000
213	A	239	LEU	0	-0.026	-0.014	14.444	-2.411	-2.411	0.000	0.000	0.000	0.000
214	A	240	TYR	0	-0.008	-0.033	13.776	-1.674	-1.674	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.022	-0.004	10.058	-3.603	-3.603	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.012	-0.010	9.682	-4.050	-4.050	0.000	0.000	0.000	0.000
217	A	243	GLY	0	-0.008	0.003	10.075	-1.637	-1.637	0.000	0.000	0.000	0.000
218	A	244	ALA	0	-0.044	-0.023	7.322	-2.294	-2.294	0.000	0.000	0.000	0.000
219	A	245	TRP	0	-0.059	-0.013	5.623	-8.417	-8.417	0.000	0.000	0.000	0.000
222	A	248	GLN	0	-0.076	-0.036	5.562	7.906	7.906	0.000	0.000	0.000	0.000
224	A	250	PRO	0	0.001	0.001	5.647	5.682	5.682	0.000	0.000	0.000	0.000
225	A	251	ILE	0	0.025	0.014	8.081	-3.463	-3.463	0.000	0.000	0.000	0.000
226	A	252	THR	0	-0.033	-0.016	10.636	3.549	3.549	0.000	0.000	0.000	0.000
227	A	253	ILE	0	0.018	0.008	12.912	-0.646	-0.646	0.000	0.000	0.000	0.000
228	A	254	PRO	0	-0.048	-0.010	13.894	1.270	1.270	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.006	-0.018	16.322	1.945	1.945	0.000	0.000	0.000	0.000
230	A	256	GLU	-1	-0.815	-0.898	19.405	-27.065	-27.065	0.000	0.000	0.000	0.000
231	A	257	GLY	0	0.030	0.022	22.137	0.688	0.688	0.000	0.000	0.000	0.000
232	A	258	ILE	0	-0.035	-0.018	25.714	-0.478	-0.478	0.000	0.000	0.000	0.000
233	A	259	GLU	-1	-0.811	-0.874	28.215	-19.653	-19.653	0.000	0.000	0.000	0.000
234	A	260	MET	0	0.001	-0.003	30.546	0.240	0.240	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.017	0.017	33.713	0.360	0.360	0.000	0.000	0.000	0.000
236	A	262	SER	0	-0.033	-0.043	31.369	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	263	LEU	0	0.018	0.025	27.667	-0.391	-0.391	0.000	0.000	0.000	0.000
238	A	264	SER	0	-0.029	-0.025	24.374	-0.382	-0.382	0.000	0.000	0.000	0.000
239	A	265	MET	0	-0.034	0.018	23.135	-0.725	-0.725	0.000	0.000	0.000	0.000
240	A	266	LEU	0	-0.041	-0.010	18.957	-0.894	-0.894	0.000	0.000	0.000	0.000
241	A	267	SER	0	-0.012	0.003	16.603	-0.347	-0.347	0.000	0.000	0.000	0.000
242	A	268	VAL	0	-0.012	-0.014	12.135	0.350	0.350	0.000	0.000	0.000	0.000
243	A	269	GLN	0	-0.052	-0.037	7.777	3.945	3.945	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.045	-0.012	5.334	2.787	2.787	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)