FMO DATABASE

FMODB ID: 3K66L

Calculation Name: 2ART-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | lipoic acid

Ligand 3-letter code: AMP | LPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ART

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HKT1

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3626844.767842
FMO2-HF: Nuclear repulsion	3522806.028157
FMO2-HF: Total energy	-104038.739685
FMO2-MP2: Total energy	-104337.823005

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:MET)

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

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.
-91.614	-82.444	5.617	-6.774	-8.011	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.907

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	GLY	0	-0.008	-0.010	3.876	-4.892	-2.944	-0.019	-1.041	-0.888	-0.002
34	A	34	PRO	0	-0.058	-0.025	4.556	4.647	4.733	-0.001	-0.008	-0.076	0.000
223	A	223	HIS	0	-0.011	0.011	2.210	-8.784	-8.052	1.222	-0.553	-1.401	-0.004
224	A	224	ILE	0	-0.098	-0.054	2.352	-33.143	-27.682	4.405	-4.912	-4.953	-0.064
225	A	225	ASP	-1	-0.851	-0.928	3.645	-28.201	-27.258	0.010	-0.260	-0.693	0.000
4	A	4	ARG	1	0.805	0.887	6.371	25.712	25.712	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.023	0.010	10.192	0.472	0.472	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.024	-0.008	12.800	1.136	1.136	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.046	0.018	15.832	0.510	0.510	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.001	0.014	19.079	0.826	0.826	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.728	-0.823	20.806	-12.577	-12.577	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.048	-0.042	24.077	0.184	0.184	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.074	0.039	27.484	0.220	0.220	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.001	0.002	30.284	0.123	0.123	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.019	-0.012	31.406	0.198	0.198	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.054	-0.009	29.277	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.843	0.936	28.806	8.602	8.602	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.021	0.020	26.387	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.006	0.019	25.350	-0.686	-0.686	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.010	0.001	24.166	-0.697	-0.697	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.007	0.010	24.529	-0.413	-0.413	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.025	-0.063	21.894	-0.383	-0.383	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.761	-0.808	20.064	-16.645	-16.645	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.759	-0.835	19.781	-12.895	-12.895	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.020	0.019	21.029	-0.359	-0.359	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.028	0.023	15.620	-0.490	-0.490	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.004	0.002	16.085	-0.693	-0.693	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.854	0.912	17.300	12.290	12.290	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.029	-0.022	17.367	0.360	0.360	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.045	0.001	8.766	0.287	0.287	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.027	-0.016	13.609	1.600	1.600	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.086	-0.072	11.763	-2.127	-2.127	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.008	-0.009	8.454	0.970	0.970	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.846	-0.904	8.137	-26.582	-26.582	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.863	0.912	6.060	36.812	36.812	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.001	0.009	7.408	-0.764	-0.764	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.010	10.705	0.318	0.318	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.782	0.876	12.506	15.592	15.592	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.040	0.002	14.680	0.268	0.268	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.063	-0.042	19.039	0.668	0.668	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.890	0.912	22.799	12.187	12.187	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.010	-0.006	26.034	0.121	0.121	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.791	-0.891	29.241	-9.199	-9.199	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.793	0.862	32.866	8.117	8.117	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.032	-0.018	32.306	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.024	-0.016	33.974	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.012	28.297	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.020	0.008	31.554	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.006	29.642	-0.335	-0.335	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.013	-0.015	28.775	0.284	0.284	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.046	-0.035	29.128	0.163	0.163	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.006	0.010	33.493	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.090	0.056	35.750	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.010	0.002	38.539	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.907	-0.967	39.415	-7.545	-7.545	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.935	-0.955	40.600	-7.593	-7.593	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.851	-0.934	36.516	-8.478	-8.478	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.027	-0.002	38.197	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.801	-0.888	40.957	-6.773	-6.773	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.058	0.019	42.006	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.859	-0.909	44.346	-6.594	-6.594	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.015	-0.006	41.478	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.000	0.001	37.475	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.942	0.980	42.465	7.026	7.026	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.826	0.894	44.993	6.544	6.544	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.016	42.988	0.097	0.097	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.017	0.009	42.025	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.063	-0.011	37.302	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.025	0.002	33.233	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.041	0.017	35.751	-0.150	-0.150	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.012	-0.017	31.451	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.795	0.908	31.647	9.589	9.589	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.775	0.885	25.759	11.205	11.205	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.021	-0.044	20.432	0.177	0.177	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.031	22.267	0.159	0.159	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.049	0.021	25.529	0.473	0.473	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.011	0.013	27.436	-0.316	-0.316	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.038	0.018	29.573	0.153	0.153	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.035	0.029	30.979	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.023	-0.011	28.461	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.041	0.016	31.896	0.051	0.051	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.816	0.904	26.772	11.284	11.284	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.701	-0.838	31.265	-9.324	-9.324	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.017	-0.003	30.243	-0.367	-0.367	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.013	0.023	29.869	-0.184	-0.184	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.867	-0.935	27.121	-12.051	-12.051	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.036	-0.015	20.750	-0.191	-0.191	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.043	-0.037	22.493	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.022	-0.002	16.502	-0.508	-0.508	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.055	-0.054	16.993	0.657	0.657	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.000	0.005	11.026	-1.201	-1.201	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	0.007	12.199	1.275	1.275	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.936	0.970	7.399	28.802	28.802	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.077	0.037	8.876	2.924	2.924	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.050	-0.045	10.610	-0.990	-0.990	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.858	-0.896	11.868	-24.465	-24.465	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.905	-0.959	14.942	-18.316	-18.316	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.015	-0.001	17.583	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.783	-0.851	18.653	-14.872	-14.872	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.074	0.013	18.672	-0.916	-0.916	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.047	-0.007	20.119	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.011	-0.043	16.301	-0.192	-0.192	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.063	0.016	15.220	-1.336	-1.336	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	-0.001	16.109	-0.679	-0.679	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.894	0.950	17.456	15.718	15.718	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.021	-0.012	11.648	-0.222	-0.222	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.058	-0.013	11.243	-1.477	-1.477	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.018	-0.003	15.241	0.067	0.067	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.949	-0.961	13.351	-19.814	-19.814	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.032	0.023	12.738	0.208	0.208	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.013	0.009	14.479	0.358	0.358	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.024	-0.008	17.874	0.578	0.578	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.049	-0.035	13.249	1.620	1.620	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	-0.034	15.596	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.019	-0.015	17.170	0.506	0.506	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.928	0.973	19.675	14.331	14.331	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.069	-0.028	15.314	0.414	0.414	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.029	-0.012	19.980	0.317	0.317	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.006	0.002	23.232	0.537	0.537	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	-0.004	24.515	0.433	0.433	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.915	-0.959	24.121	-12.381	-12.381	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.002	-0.006	23.728	0.412	0.412	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.900	0.959	23.585	9.896	9.896	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.021	0.005	22.280	0.084	0.084	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	0.013	24.607	0.463	0.463	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.864	-0.914	26.828	-10.130	-10.130	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.022	-0.005	29.158	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.024	-0.022	28.129	-0.641	-0.641	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.792	-0.870	30.849	-8.843	-8.843	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.008	-0.025	29.786	-0.203	-0.203	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.051	-0.037	32.179	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.014	0.029	33.156	0.154	0.154	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.025	33.168	-0.375	-0.375	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.053	-0.045	31.616	-0.316	-0.316	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.019	-0.025	30.571	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.799	0.908	28.486	10.676	10.676	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.815	0.901	24.549	11.128	11.128	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.027	-0.016	23.597	-0.489	-0.489	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.755	-0.851	24.419	-11.188	-11.188	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.002	-0.002	21.308	-0.250	-0.250	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.026	-0.006	25.359	0.374	0.374	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.083	0.042	27.335	-0.366	-0.366	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.035	0.022	29.386	0.362	0.362	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.910	-0.964	31.912	-9.310	-9.310	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.862	0.935	32.969	8.709	8.709	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.822	0.892	28.401	10.547	10.547	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.035	0.020	25.497	0.212	0.212	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.018	0.008	20.718	-0.466	-0.466	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.016	-0.009	25.453	0.386	0.386	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.002	0.018	21.158	-0.275	-0.275	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.013	-0.013	22.394	0.611	0.611	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.041	0.003	20.419	-0.854	-0.854	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.027	-0.004	19.659	0.919	0.919	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.045	-0.010	16.808	-0.836	-0.836	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.832	0.907	16.520	18.621	18.621	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.980	0.976	17.999	13.997	13.997	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.032	0.024	15.150	0.195	0.195	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.000	13.591	-1.803	-1.803	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.826	0.917	12.096	24.991	24.991	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.008	0.018	13.949	-1.623	-1.623	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.048	0.004	15.866	0.747	0.747	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.007	0.013	16.822	-0.419	-0.419	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.002	-0.002	19.466	0.675	0.675	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.045	0.039	21.568	-0.149	-0.149	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.015	-0.010	21.309	0.064	0.064	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.033	0.030	25.038	0.104	0.104	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.023	0.018	25.166	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.013	0.009	28.202	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.035	-0.020	31.341	0.093	0.093	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.821	-0.912	33.130	-7.973	-7.973	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.007	-0.026	33.062	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.869	-0.925	36.859	-7.627	-7.627	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.008	0.040	38.154	0.196	0.196	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.018	-0.010	33.600	0.022	0.022	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.037	-0.047	37.324	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.025	0.007	39.899	0.136	0.136	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.042	-0.012	38.256	0.193	0.193	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.015	0.007	35.050	0.030	0.030	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.820	0.898	39.612	7.455	7.455	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.014	0.001	38.049	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.066	-0.026	40.537	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.821	-0.919	43.431	-6.886	-6.886	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.802	-0.878	46.115	-6.701	-6.701	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.826	0.914	41.032	7.951	7.951	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.019	-0.005	45.675	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.826	0.901	43.350	6.955	6.955	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.778	-0.872	41.885	-7.276	-7.276	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.788	0.860	43.616	6.866	6.866	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.003	0.000	43.004	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.006	-0.002	44.230	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.755	0.881	45.013	7.176	7.176	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.038	0.019	41.334	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.018	-0.027	37.522	-0.228	-0.228	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.902	0.970	36.926	8.149	8.149	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.867	-0.927	39.042	-7.388	-7.388	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.875	0.933	35.224	8.607	8.607	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.027	-0.004	33.498	-0.336	-0.336	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.016	-0.014	32.427	0.304	0.304	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.021	-0.013	30.772	-0.577	-0.577	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.001	-0.013	25.408	0.072	0.072	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.025	-0.036	28.664	0.223	0.223	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.870	-0.926	31.419	-8.829	-8.829	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.114	-0.059	29.945	0.228	0.228	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.026	-0.021	26.874	0.138	0.138	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.936	-0.964	29.867	-9.699	-9.699	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.012	0.001	25.667	-0.257	-0.257	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.024	-0.048	26.237	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.019	-0.008	24.436	-0.481	-0.481	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.834	-0.911	22.515	-13.885	-13.885	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.829	-0.872	21.194	-12.603	-12.603	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.032	0.014	20.592	-0.766	-0.766	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.842	0.914	18.391	14.837	14.837	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.003	-0.013	16.910	-1.761	-1.761	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.009	0.007	15.821	-1.148	-1.148	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.002	-0.006	15.509	-0.982	-0.982	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.014	-0.006	12.088	-1.613	-1.613	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.840	0.923	11.194	16.524	16.524	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.083	0.053	10.802	-1.960	-1.960	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.015	-0.019	10.599	-1.113	-1.113	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.023	-0.030	7.151	-3.837	-3.837	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.867	-0.930	6.296	-25.739	-25.739	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.034	-0.020	8.065	0.225	0.225	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.057	-0.032	6.987	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.017	-0.024	5.423	-3.203	-3.203	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.891	0.945	7.574	35.471	35.471	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.944	-0.972	10.623	-17.886	-17.886	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.868	-0.927	12.969	-22.598	-22.598	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.064	-0.042	14.992	1.256	1.256	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.038	-0.016	16.324	-1.058	-1.058	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.001	-0.031	16.122	0.734	0.734	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.859	-0.944	18.945	-12.560	-12.560	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.919	0.976	16.508	18.276	18.276	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.755	-0.823	15.761	-19.262	-19.262	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.782	-0.884	20.487	-12.008	-12.008	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.016	-0.022	23.552	0.713	0.713	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.033	-0.005	21.532	0.478	0.478	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.016	0.007	23.315	0.333	0.333	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.810	0.900	25.142	10.867	10.867	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.844	-0.891	27.927	-10.223	-10.223	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.021	24.402	0.362	0.362	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.008	0.004	28.476	0.285	0.285	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.828	-0.910	30.539	-9.319	-9.319	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.800	0.876	32.017	9.991	9.991	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.816	0.912	27.571	11.279	11.279	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.020	-0.027	26.317	0.232	0.232	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.053	-0.030	31.759	0.215	0.215	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.017	-0.012	34.931	0.274	0.274	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.928	-0.961	36.925	-7.667	-7.667	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.835	-0.930	37.689	-8.234	-8.234	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.017	-0.001	28.783	-0.167	-0.167	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.058	-0.062	33.354	-0.413	-0.413	0.000	0.000	0.000	0.000
254	A	254	MET	0	-0.004	0.003	35.628	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.015	0.003	36.029	0.072	0.072	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.078	-0.023	37.096	0.078	0.078	0.000	0.000	0.000	0.000
257	A	257	LEU	-1	-0.837	-0.901	34.308	-9.411	-9.411	0.000	0.000	0.000	0.000

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