FMO DATABASE

FMODB ID: LQ1Y9

Calculation Name: 2A1F-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A1F

Chain ID: A

ChEMBL ID:

UniProt ID: P43890

Base Structure: X-ray

Registration Date: 2025-10-03

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2897923.562055
FMO2-HF: Nuclear repulsion	2804792.366494
FMO2-HF: Total energy	-93131.195561
FMO2-MP2: Total energy	-93394.206525

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:1:LEU)

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

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.
-82.101	-78.162	0.177	-1.923	-2.194	-0.014

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.919

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLN	0	0.040	0.012	3.301	-3.902	-1.855	0.008	-0.930	-1.126	-0.001
224	A	224	ARG	1	0.879	0.931	2.935	54.486	56.378	0.169	-0.993	-1.068	-0.013
4	A	4	PRO	0	0.048	0.020	6.376	0.909	0.909	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.053	-0.023	9.324	1.212	1.212	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.002	0.010	12.390	1.717	1.717	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.931	0.963	13.411	16.074	16.074	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.795	0.891	15.921	13.690	13.690	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.006	0.014	14.422	0.157	0.157	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	0.022	18.261	0.572	0.572	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	0.006	16.984	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.904	20.015	12.282	12.282	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.066	0.029	20.254	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.064	-0.063	23.846	0.440	0.440	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.061	0.029	26.478	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.765	-0.872	28.331	-10.423	-10.423	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.110	-0.049	22.977	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.053	0.023	23.693	-0.438	-0.438	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.035	-0.001	25.937	0.442	0.442	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.077	0.051	27.244	-0.404	-0.404	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.996	-0.994	28.889	-9.895	-9.895	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.874	-0.939	30.128	-9.583	-9.583	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.068	-0.029	31.697	0.284	0.284	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.078	-0.047	32.660	0.149	0.149	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.005	32.166	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.025	-0.025	27.458	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.789	-0.890	26.421	-11.734	-11.734	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.005	-0.016	25.694	-0.484	-0.484	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.036	0.028	23.220	-0.511	-0.511	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.050	-0.015	21.447	-0.943	-0.943	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.035	-0.023	20.864	-0.663	-0.663	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.721	-0.824	20.779	-13.830	-13.830	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.764	0.880	15.834	16.968	16.968	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.033	-0.023	16.156	-1.072	-1.072	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.012	0.014	16.611	-0.826	-0.826	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	0.003	12.983	-0.666	-0.666	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.795	-0.893	11.849	-22.821	-22.821	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.005	-0.017	12.034	-1.234	-1.234	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.838	0.925	13.529	18.311	18.311	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.867	-0.945	7.818	-34.423	-34.423	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.033	-0.025	9.225	-2.170	-2.170	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.019	10.939	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.975	-0.984	9.572	-26.838	-26.838	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.079	-0.026	4.911	-4.245	-4.245	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.085	-0.049	9.308	0.248	0.248	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.010	-0.002	11.057	1.199	1.199	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.798	-0.891	13.818	-14.667	-14.667	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.002	-0.004	15.065	0.210	0.210	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.027	0.001	17.922	0.963	0.963	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.004	-0.006	19.952	-0.534	-0.534	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.003	0.003	22.449	0.723	0.723	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.043	0.030	24.458	-0.317	-0.317	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.007	-0.008	27.071	0.469	0.469	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.046	0.011	29.873	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.047	-0.035	32.118	0.219	0.219	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.015	0.014	30.208	0.323	0.323	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.001	32.753	0.186	0.186	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.018	-0.013	35.492	0.385	0.385	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.871	0.926	32.836	9.196	9.196	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.044	0.016	38.905	0.175	0.175	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.008	0.008	41.678	0.201	0.201	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.976	0.974	43.467	7.400	7.400	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.041	0.026	44.940	0.155	0.155	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.009	0.009	45.595	0.144	0.144	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.938	0.968	47.514	6.480	6.480	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.030	-0.012	49.453	0.129	0.129	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.032	0.025	51.078	0.120	0.120	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.062	-0.025	46.376	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.023	0.006	48.914	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.904	0.932	40.358	7.617	7.617	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.052	0.024	44.240	-0.173	-0.173	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	0.004	44.230	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.051	0.014	43.119	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.786	-0.876	39.891	-8.036	-8.036	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.034	0.010	39.338	-0.338	-0.338	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.033	-0.012	40.017	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.007	0.006	37.040	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.027	0.000	35.499	-0.331	-0.331	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.039	0.029	35.342	-0.262	-0.262	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.010	0.016	34.610	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.064	-0.046	30.949	-0.295	-0.295	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.028	0.008	30.667	-0.353	-0.353	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.042	-0.009	31.890	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.033	-0.008	28.141	-0.130	-0.130	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.032	0.013	27.333	-0.427	-0.427	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.039	-0.021	27.631	-0.274	-0.274	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.011	0.015	28.208	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.018	0.011	21.670	-0.485	-0.485	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.892	0.931	23.684	9.963	9.963	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.872	-0.919	25.194	-11.504	-11.504	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.004	-0.036	22.472	-0.431	-0.431	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.020	-0.018	18.838	-0.527	-0.527	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.025	0.001	21.141	-0.372	-0.372	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.734	0.823	23.415	12.250	12.250	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.003	0.023	18.024	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.897	-0.950	18.413	-16.520	-16.520	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.034	-0.012	16.878	-0.446	-0.446	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.029	-0.021	19.538	1.087	1.087	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.038	0.025	21.658	-0.329	-0.329	0.000	0.000	0.000	0.000
100	A	100	LYS	0	0.015	0.013	23.358	0.586	0.586	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.036	-0.015	25.960	-0.282	-0.282	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.000	0.028	28.652	0.272	0.272	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.010	-0.003	31.024	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.008	-0.003	33.867	0.118	0.118	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.036	-0.017	36.103	0.248	0.248	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.058	0.043	37.680	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.010	-0.009	36.089	0.190	0.190	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.036	-0.002	38.121	-0.318	-0.318	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.001	0.005	38.840	0.126	0.126	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.033	0.004	35.105	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.050	-0.043	32.223	-0.321	-0.321	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.873	-0.902	31.902	-9.549	-9.549	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.009	-0.021	33.971	0.112	0.112	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.057	-0.080	29.475	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.031	0.012	32.477	0.148	0.148	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.094	0.050	30.534	-0.255	-0.255	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.001	0.003	29.708	-0.319	-0.319	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.829	-0.909	30.229	-9.874	-9.874	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.006	0.007	27.133	-0.348	-0.348	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.010	0.014	25.698	-0.515	-0.515	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.795	0.880	25.422	9.230	9.230	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.028	0.009	25.333	-0.363	-0.363	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.013	-0.001	20.721	-0.482	-0.482	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.949	0.980	20.821	11.638	11.638	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.001	-1.006	22.156	-11.971	-11.971	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.874	0.946	14.586	19.358	19.358	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.871	0.955	18.939	11.613	11.613	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.003	0.006	18.109	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.027	-0.012	20.722	0.738	0.738	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.016	-0.001	23.659	-0.186	-0.186	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.021	-0.001	25.278	0.555	0.555	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.033	-0.032	28.354	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.000	0.000	31.180	0.166	0.166	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.027	0.017	32.819	0.243	0.243	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.044	0.005	33.632	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.018	0.015	36.006	0.196	0.196	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.078	-0.042	38.743	0.432	0.432	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.006	-0.001	39.423	-0.179	-0.179	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.042	-0.054	41.145	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	0.028	36.353	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.013	-0.028	33.206	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.017	-0.002	28.409	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.761	-0.851	27.772	-11.665	-11.665	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.049	0.005	29.495	-0.141	-0.141	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.064	-0.030	29.828	0.055	0.055	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.005	-0.007	25.653	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.013	0.005	26.803	-0.375	-0.375	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.028	0.020	28.625	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.810	0.886	27.603	9.888	9.888	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.043	0.017	24.978	-0.190	-0.190	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.007	0.012	25.712	-0.290	-0.290	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.822	-0.875	28.410	-9.839	-9.839	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.064	-0.035	23.563	0.106	0.106	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.932	-0.972	24.930	-11.994	-11.994	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.032	-0.017	21.244	-0.555	-0.555	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.804	-0.901	18.123	-16.591	-16.591	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.045	-0.029	16.996	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.010	0.000	20.343	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	-0.005	15.270	-0.180	-0.180	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.842	0.904	19.406	12.226	12.226	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.031	0.017	19.892	-0.220	-0.220	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.089	-0.056	21.211	1.048	1.048	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.893	0.930	21.955	11.998	11.998	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.028	0.015	23.105	0.124	0.124	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.825	-0.915	18.742	-16.508	-16.508	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.012	0.011	19.644	-0.775	-0.775	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.036	-0.022	22.183	0.463	0.463	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.016	-0.003	21.596	-0.129	-0.129	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.842	-0.914	27.081	-9.978	-9.978	0.000	0.000	0.000	0.000
170	A	170	CYS	-1	-0.765	-0.820	30.874	-10.360	-10.360	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.720	-0.835	32.809	-8.379	-8.379	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.025	-0.028	35.631	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.078	-0.032	37.643	0.120	0.120	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.766	0.860	34.377	8.439	8.439	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.020	-0.029	30.851	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.097	-0.017	33.139	0.201	0.201	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.850	-0.918	33.072	-8.830	-8.830	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.019	-0.002	28.999	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.910	0.973	27.615	9.858	9.858	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.011	0.011	20.366	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.014	0.004	25.075	0.287	0.287	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.879	0.955	16.635	17.642	17.642	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.036	-0.030	20.240	-0.752	-0.752	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.007	0.013	23.405	0.430	0.430	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.066	0.033	26.416	-0.171	-0.171	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.011	-0.041	26.912	0.230	0.230	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.001	-0.001	30.878	0.214	0.214	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.801	-0.885	29.662	-10.550	-10.550	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.016	-0.011	28.988	0.038	0.038	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.053	-0.021	31.833	0.161	0.161	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.905	-0.954	35.507	-8.313	-8.313	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.769	0.879	30.880	10.273	10.273	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.960	-0.972	35.300	-7.998	-7.998	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.019	0.005	29.581	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.712	0.780	29.547	10.417	10.417	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.009	0.005	26.878	-0.391	-0.391	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.062	-0.043	26.960	-0.248	-0.248	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.769	-0.852	31.150	-9.214	-9.214	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.083	0.028	33.819	-0.196	-0.196	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.005	0.015	35.848	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.025	-0.007	30.955	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.026	-0.002	28.394	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.043	-0.022	31.895	-0.126	-0.126	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.008	0.007	32.042	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.001	-0.007	27.979	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.968	0.988	29.684	8.916	8.916	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.927	-0.967	31.444	-8.986	-8.986	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.110	-0.065	30.481	0.344	0.344	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.041	0.037	28.741	-0.267	-0.267	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.036	0.006	24.368	-0.732	-0.732	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.014	0.018	21.383	0.178	0.178	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.015	-0.024	22.479	-0.270	-0.270	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.845	0.917	13.519	20.695	20.695	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.014	-0.003	19.956	0.097	0.097	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.052	0.016	15.956	-0.421	-0.421	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.013	0.007	18.149	0.780	0.780	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.022	0.011	16.005	-1.072	-1.072	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.002	0.004	18.556	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.775	0.883	14.934	19.291	19.291	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.022	0.007	14.253	-0.608	-0.608	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.004	0.007	10.339	-0.619	-0.619	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.011	0.006	10.032	-2.361	-2.361	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.037	0.018	12.221	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.055	-0.014	8.158	-2.182	-2.182	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.022	-0.003	9.119	0.259	0.259	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.018	0.004	10.114	0.680	0.680	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.085	-0.060	5.545	-3.190	-3.190	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.043	0.013	7.752	-3.394	-3.394	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.014	-0.025	10.197	1.039	1.039	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.882	-0.915	12.485	-18.295	-18.295	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.824	-0.894	12.290	-19.567	-19.567	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.031	0.015	14.489	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.047	-0.027	17.971	0.053	0.053	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.053	-0.029	18.677	-0.390	-0.390	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.028	-0.018	20.914	0.510	0.510	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.051	-0.034	23.680	-0.469	-0.469	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.892	-0.952	25.744	-10.109	-10.109	0.000	0.000	0.000	0.000
239	A	239	GLY	-1	-0.946	-0.954	27.447	-10.759	-10.759	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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