FMO DATABASE

FMODB ID: 463RN

Calculation Name: 2X0J-A-Xray547

Preferred Name:

Target Type:

Ligand Name: etheno-nad

Ligand 3-letter code: ENA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X0J

Chain ID: A

ChEMBL ID:

UniProt ID: O08349

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4103833.187118
FMO2-HF: Nuclear repulsion	3991683.261475
FMO2-HF: Total energy	-112149.925643
FMO2-MP2: Total energy	-112475.668385

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:22:MET)

Summations of interaction energy for fragment #1(A:22: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.
-316.035	-305.886	29.594	-16.483	-23.256	-0.161

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / 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	24	LEU	0	0.005	0.009	2.846	2.152	4.899	0.386	-0.798	-2.334	0.003
4	A	25	GLY	0	0.043	0.025	4.919	1.937	1.967	-0.001	-0.004	-0.024	0.000
23	A	44	LEU	0	0.001	0.010	2.684	-1.033	0.233	0.591	-0.385	-1.473	0.001
24	A	45	ASP	-1	-0.893	-0.928	3.009	-32.427	-31.695	0.055	-0.215	-0.572	-0.001
25	A	46	VAL	0	-0.042	-0.032	2.430	-16.395	-13.678	5.429	-2.898	-5.248	-0.019
26	A	47	ASP	-1	-0.836	-0.897	1.687	-112.525	-115.834	16.529	-7.619	-5.601	-0.103
27	A	48	GLU	-1	-0.825	-0.902	4.444	-23.023	-22.706	-0.001	-0.049	-0.266	0.000
71	A	92	GLU	-1	-0.886	-0.952	2.495	-70.713	-66.189	1.540	-2.830	-3.234	-0.036
224	A	258	VAL	0	0.021	0.014	5.147	-0.742	-0.626	0.000	-0.021	-0.095	0.000
228	A	262	VAL	0	-0.008	-0.019	2.335	-0.357	-0.883	4.868	-0.868	-3.473	0.003
229	A	263	GLU	-1	-0.924	-0.974	2.968	-38.968	-37.442	0.199	-0.795	-0.929	-0.009
230	A	264	ASP	-1	-0.910	-0.947	5.163	-21.717	-21.708	-0.001	-0.001	-0.007	0.000
5	A	26	PHE	0	-0.013	-0.018	7.413	0.769	0.769	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.053	0.028	11.525	0.681	0.681	0.000	0.000	0.000	0.000
7	A	28	GLY	0	-0.024	-0.014	15.054	0.591	0.591	0.000	0.000	0.000	0.000
8	A	29	ALA	0	0.003	-0.016	15.921	-0.800	-0.800	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.052	0.034	17.139	0.343	0.343	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.957	0.960	18.394	10.809	10.809	0.000	0.000	0.000	0.000
11	A	32	VAL	0	-0.006	0.002	16.784	-0.128	-0.128	0.000	0.000	0.000	0.000
12	A	33	GLY	0	0.058	0.051	14.665	-0.610	-0.610	0.000	0.000	0.000	0.000
13	A	34	SER	0	0.021	0.014	13.668	-1.172	-1.172	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.004	-0.023	14.155	-0.477	-0.477	0.000	0.000	0.000	0.000
15	A	36	SER	0	-0.050	-0.033	12.162	-0.621	-0.621	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.054	0.039	9.593	-1.023	-1.023	0.000	0.000	0.000	0.000
17	A	38	PHE	0	0.029	0.012	9.626	-1.222	-1.222	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.035	-0.036	11.225	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	40	CYS	0	-0.040	-0.026	5.977	-0.407	-0.407	0.000	0.000	0.000	0.000
20	A	41	LEU	0	-0.003	0.012	6.767	-1.650	-1.650	0.000	0.000	0.000	0.000
21	A	42	LEU	0	-0.013	-0.010	8.376	-0.492	-0.492	0.000	0.000	0.000	0.000
22	A	43	ASN	0	-0.116	-0.064	8.091	0.446	0.446	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.008	-0.011	5.374	-3.945	-3.945	0.000	0.000	0.000	0.000
29	A	50	ALA	0	0.010	0.010	7.747	2.255	2.255	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.027	-0.012	10.421	0.365	0.365	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.034	0.008	13.306	0.516	0.516	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.822	-0.914	16.151	-13.546	-13.546	0.000	0.000	0.000	0.000
33	A	54	ILE	0	-0.004	0.001	19.435	0.159	0.159	0.000	0.000	0.000	0.000
34	A	55	ALA	0	-0.046	-0.024	22.777	0.459	0.459	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.820	-0.910	21.526	-14.087	-14.087	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.874	-0.950	21.330	-12.217	-12.217	0.000	0.000	0.000	0.000
37	A	58	LEU	0	-0.068	-0.018	20.322	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.009	-0.001	17.086	-0.472	-0.472	0.000	0.000	0.000	0.000
39	A	60	VAL	0	0.007	0.004	17.223	-0.888	-0.888	0.000	0.000	0.000	0.000
40	A	61	GLY	0	-0.003	-0.006	19.131	-0.311	-0.311	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.847	-0.926	16.610	-15.056	-15.056	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.024	-0.013	14.588	-0.771	-0.771	0.000	0.000	0.000	0.000
43	A	64	MET	0	-0.044	-0.016	15.491	-0.497	-0.497	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.901	-0.942	18.026	-14.538	-14.538	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.006	-0.012	11.979	-0.383	-0.383	0.000	0.000	0.000	0.000
46	A	67	ALA	0	0.012	0.003	14.198	-0.847	-0.847	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.078	-0.040	15.229	0.767	0.767	0.000	0.000	0.000	0.000
48	A	69	ALA	0	-0.011	-0.014	15.300	0.252	0.252	0.000	0.000	0.000	0.000
49	A	70	ALA	0	-0.049	-0.016	12.096	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	71	ALA	0	0.050	0.025	13.771	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	71	GLY	0	-0.030	-0.003	16.465	0.528	0.528	0.000	0.000	0.000	0.000
52	A	72	ILE	0	-0.097	-0.052	11.437	0.607	0.607	0.000	0.000	0.000	0.000
53	A	73	ASP	-1	-0.908	-0.946	13.811	-17.584	-17.584	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.826	0.919	7.006	26.157	26.157	0.000	0.000	0.000	0.000
55	A	75	TYR	0	-0.047	-0.035	11.252	1.164	1.164	0.000	0.000	0.000	0.000
56	A	76	PRO	0	-0.001	0.015	7.471	-0.645	-0.645	0.000	0.000	0.000	0.000
57	A	77	LYS	1	0.839	0.901	8.538	31.811	31.811	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.013	0.002	9.792	-2.462	-2.462	0.000	0.000	0.000	0.000
59	A	79	VAL	0	-0.029	-0.016	11.606	1.820	1.820	0.000	0.000	0.000	0.000
60	A	80	GLY	0	0.010	-0.008	13.093	-0.803	-0.803	0.000	0.000	0.000	0.000
61	A	81	GLY	0	-0.006	0.003	15.786	0.602	0.602	0.000	0.000	0.000	0.000
62	A	84	ALA	0	-0.001	-0.012	18.517	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	84	ASP	-1	-0.859	-0.904	19.745	-15.541	-15.541	0.000	0.000	0.000	0.000
64	A	85	TYR	0	0.033	-0.010	16.517	-1.106	-1.106	0.000	0.000	0.000	0.000
65	A	86	SER	0	-0.067	-0.038	15.614	-1.468	-1.468	0.000	0.000	0.000	0.000
66	A	87	LEU	0	0.028	0.016	13.626	-1.621	-1.621	0.000	0.000	0.000	0.000
67	A	88	LEU	0	-0.002	0.006	11.036	-2.553	-2.553	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.849	0.952	10.622	16.931	16.931	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.031	0.017	8.182	-1.607	-1.607	0.000	0.000	0.000	0.000
70	A	91	SER	0	-0.081	-0.057	6.310	-6.328	-6.328	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.010	-0.014	5.224	5.284	5.284	0.000	0.000	0.000	0.000
73	A	94	ILE	0	-0.005	-0.001	7.038	-1.447	-1.447	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.007	0.008	9.168	1.680	1.680	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.001	-0.001	11.666	0.319	0.319	0.000	0.000	0.000	0.000
76	A	97	THR	0	-0.021	-0.025	15.108	0.964	0.964	0.000	0.000	0.000	0.000
77	A	98	ALA	0	0.010	0.018	17.641	0.789	0.789	0.000	0.000	0.000	0.000
78	A	99	GLY	0	0.031	0.020	20.012	0.102	0.102	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.039	-0.011	23.686	0.120	0.120	0.000	0.000	0.000	0.000
80	A	101	ALA	0	0.006	0.003	27.030	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	102	ARG	1	0.951	0.961	29.039	8.841	8.841	0.000	0.000	0.000	0.000
82	A	103	LYS	1	1.038	0.995	32.796	8.385	8.385	0.000	0.000	0.000	0.000
83	A	105	PRO	0	-0.038	-0.014	34.800	0.171	0.171	0.000	0.000	0.000	0.000
84	A	106	GLY	0	0.033	0.035	37.303	0.059	0.059	0.000	0.000	0.000	0.000
85	A	107	MET	0	-0.059	-0.020	32.528	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	108	THR	0	0.019	0.002	37.194	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	109	ARG	1	0.985	0.972	33.365	7.957	7.957	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.060	0.044	32.850	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	111	ASP	-1	-0.803	-0.901	34.063	-8.517	-8.517	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.053	-0.026	28.535	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	113	ALA	0	0.033	0.023	29.413	-0.316	-0.316	0.000	0.000	0.000	0.000
92	A	114	HIS	0	0.034	0.020	29.605	-0.363	-0.363	0.000	0.000	0.000	0.000
93	A	115	LYS	1	0.789	0.890	30.051	8.424	8.424	0.000	0.000	0.000	0.000
94	A	116	ASN	0	0.039	0.005	25.516	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	117	ALA	0	0.036	0.028	25.423	-0.458	-0.458	0.000	0.000	0.000	0.000
96	A	118	GLY	0	-0.004	0.003	26.526	-0.240	-0.240	0.000	0.000	0.000	0.000
97	A	119	ILE	0	-0.017	-0.009	22.471	-0.231	-0.231	0.000	0.000	0.000	0.000
98	A	120	ILE	0	0.003	-0.009	19.976	-0.496	-0.496	0.000	0.000	0.000	0.000
99	A	121	LYS	1	0.862	0.931	22.004	9.944	9.944	0.000	0.000	0.000	0.000
100	A	122	ASP	-1	-0.922	-0.964	23.871	-12.556	-12.556	0.000	0.000	0.000	0.000
101	A	123	ILE	0	0.001	-0.003	17.571	-0.489	-0.489	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.016	0.005	18.866	-0.812	-0.812	0.000	0.000	0.000	0.000
103	A	125	LYS	1	0.750	0.864	20.007	11.674	11.674	0.000	0.000	0.000	0.000
104	A	126	LYS	1	0.915	0.946	18.818	12.759	12.759	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.039	0.024	14.168	-0.710	-0.710	0.000	0.000	0.000	0.000
106	A	128	VAL	0	0.001	0.008	15.893	-0.850	-0.850	0.000	0.000	0.000	0.000
107	A	129	GLU	-1	-0.903	-0.936	18.089	-13.914	-13.914	0.000	0.000	0.000	0.000
108	A	130	ASN	0	-0.071	-0.060	15.068	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.007	0.009	10.900	-1.095	-1.095	0.000	0.000	0.000	0.000
110	A	132	PRO	0	0.001	0.014	12.922	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.882	-0.956	9.936	-24.808	-24.808	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.057	-0.022	9.404	-0.584	-0.584	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.842	0.917	9.104	27.615	27.615	0.000	0.000	0.000	0.000
114	A	135	ILE	0	-0.017	-0.016	10.701	-0.954	-0.954	0.000	0.000	0.000	0.000
115	A	136	LEU	0	0.007	0.020	11.522	0.996	0.996	0.000	0.000	0.000	0.000
116	A	137	VAL	0	0.001	-0.013	13.408	0.055	0.055	0.000	0.000	0.000	0.000
117	A	138	VAL	0	-0.031	-0.027	15.303	0.205	0.205	0.000	0.000	0.000	0.000
118	A	139	THR	0	-0.026	-0.022	18.180	0.451	0.451	0.000	0.000	0.000	0.000
119	A	140	ASN	0	0.023	0.015	21.058	0.233	0.233	0.000	0.000	0.000	0.000
120	A	141	PRO	0	-0.009	-0.024	24.463	0.130	0.130	0.000	0.000	0.000	0.000
121	A	142	MET	0	0.035	0.042	20.576	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.752	-0.852	22.819	-11.832	-11.832	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.009	0.004	24.361	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	145	MET	0	-0.042	-0.012	22.294	0.103	0.103	0.000	0.000	0.000	0.000
125	A	146	THR	0	-0.011	-0.007	19.803	-0.407	-0.407	0.000	0.000	0.000	0.000
126	A	147	TYR	0	0.043	-0.001	21.298	-0.305	-0.305	0.000	0.000	0.000	0.000
127	A	148	ILE	0	-0.008	-0.002	24.203	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.004	0.010	17.143	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.057	-0.024	20.300	0.023	0.023	0.000	0.000	0.000	0.000
130	A	151	LYS	1	0.939	0.987	21.429	10.435	10.435	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.756	-0.837	23.853	-10.629	-10.629	0.000	0.000	0.000	0.000
132	A	153	SER	0	0.001	0.001	19.554	-0.293	-0.293	0.000	0.000	0.000	0.000
133	A	154	GLY	0	-0.012	-0.012	21.431	0.342	0.342	0.000	0.000	0.000	0.000
134	A	155	LYS	1	0.854	0.940	13.850	20.040	20.040	0.000	0.000	0.000	0.000
135	A	156	PRO	0	0.037	0.017	17.832	0.744	0.744	0.000	0.000	0.000	0.000
136	A	157	ARG	1	0.781	0.856	18.446	11.442	11.442	0.000	0.000	0.000	0.000
137	A	158	ASN	0	0.020	0.016	15.100	0.915	0.915	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.845	-0.909	13.852	-21.592	-21.592	0.000	0.000	0.000	0.000
139	A	160	VAL	0	-0.026	-0.012	14.024	-0.916	-0.916	0.000	0.000	0.000	0.000
140	A	161	PHE	0	0.025	0.027	11.038	0.740	0.740	0.000	0.000	0.000	0.000
141	A	162	GLY	0	0.016	0.003	16.256	-0.417	-0.417	0.000	0.000	0.000	0.000
142	A	163	MET	0	-0.027	0.000	15.474	0.543	0.543	0.000	0.000	0.000	0.000
143	A	164	GLY	0	0.070	-0.005	17.512	0.425	0.425	0.000	0.000	0.000	0.000
144	A	165	ASN	0	0.014	0.019	20.861	0.072	0.072	0.000	0.000	0.000	0.000
145	A	166	GLN	0	0.043	0.046	15.899	0.562	0.562	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.005	-0.011	19.271	0.228	0.228	0.000	0.000	0.000	0.000
147	A	168	ASP	-1	-0.803	-0.907	20.448	-10.917	-10.917	0.000	0.000	0.000	0.000
148	A	169	SER	0	0.058	0.002	21.360	0.496	0.496	0.000	0.000	0.000	0.000
149	A	170	GLN	0	-0.079	-0.022	17.282	-0.353	-0.353	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.909	0.957	21.884	11.330	11.330	0.000	0.000	0.000	0.000
151	A	172	LEU	0	0.039	0.031	25.308	0.274	0.274	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.889	0.944	21.052	12.189	12.189	0.000	0.000	0.000	0.000
153	A	174	GLU	-1	-0.861	-0.882	25.077	-9.297	-9.297	0.000	0.000	0.000	0.000
154	A	175	ARG	1	0.817	0.872	26.704	9.159	9.159	0.000	0.000	0.000	0.000
155	A	176	LEU	0	0.014	0.009	27.952	0.252	0.252	0.000	0.000	0.000	0.000
156	A	177	TYR	0	-0.006	0.002	27.620	0.218	0.218	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.081	-0.045	29.716	0.211	0.211	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.016	-0.001	32.319	0.242	0.242	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.011	0.015	33.408	0.177	0.177	0.000	0.000	0.000	0.000
160	A	182	ALA	0	0.024	0.031	30.859	0.002	0.002	0.000	0.000	0.000	0.000
161	A	183	ARG	1	0.844	0.896	29.247	8.498	8.498	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.034	-0.030	26.502	-0.225	-0.225	0.000	0.000	0.000	0.000
163	A	187	ILE	0	0.014	0.023	25.252	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.913	0.957	19.537	12.270	12.270	0.000	0.000	0.000	0.000
165	A	188	ARG	1	0.837	0.920	22.733	10.798	10.798	0.000	0.000	0.000	0.000
166	A	189	ALA	0	0.120	0.073	23.825	0.394	0.394	0.000	0.000	0.000	0.000
167	A	190	TRP	0	-0.016	-0.048	20.469	-0.418	-0.418	0.000	0.000	0.000	0.000
168	A	191	ILE	0	-0.003	0.003	24.620	0.395	0.395	0.000	0.000	0.000	0.000
169	A	192	ILE	0	-0.021	-0.006	24.787	-0.537	-0.537	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.050	0.022	26.754	0.376	0.376	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.794	-0.892	26.639	-9.675	-9.675	0.000	0.000	0.000	0.000
172	A	195	HIS	0	-0.126	-0.069	23.390	-0.182	-0.182	0.000	0.000	0.000	0.000
173	A	196	GLY	0	-0.038	-0.039	26.061	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.882	-0.951	29.528	-8.695	-8.695	0.000	0.000	0.000	0.000
175	A	198	SER	0	-0.019	-0.008	32.279	0.251	0.251	0.000	0.000	0.000	0.000
176	A	199	MET	0	-0.046	0.019	27.344	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	200	PHE	0	0.001	-0.004	29.964	0.303	0.303	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.004	-0.012	29.430	-0.406	-0.406	0.000	0.000	0.000	0.000
179	A	202	ALA	0	-0.016	0.003	27.927	0.227	0.227	0.000	0.000	0.000	0.000
180	A	203	LYS	1	0.974	0.978	29.972	7.795	7.795	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.078	-0.073	32.225	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	205	LEU	0	-0.066	-0.027	26.485	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	206	ALA	0	-0.032	-0.008	27.878	-0.376	-0.376	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.929	-0.954	27.398	-9.366	-9.366	0.000	0.000	0.000	0.000
185	A	208	PHE	0	-0.045	-0.040	27.690	-0.392	-0.392	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.839	-0.882	29.866	-8.547	-8.547	0.000	0.000	0.000	0.000
187	A	212	GLY	0	-0.008	-0.022	32.684	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	219	GLU	-1	-0.927	-0.965	35.031	-7.610	-7.610	0.000	0.000	0.000	0.000
189	A	220	VAL	0	-0.038	-0.024	33.345	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	224	ASP	-1	-0.844	-0.924	36.640	-7.059	-7.059	0.000	0.000	0.000	0.000
191	A	225	TRP	0	0.015	-0.026	30.940	-0.259	-0.259	0.000	0.000	0.000	0.000
192	A	226	GLU	-1	-0.923	-0.940	36.413	-7.393	-7.393	0.000	0.000	0.000	0.000
193	A	227	ALA	0	-0.006	0.004	37.804	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	228	VAL	0	0.001	-0.003	31.623	-0.179	-0.179	0.000	0.000	0.000	0.000
195	A	229	GLU	-1	-0.854	-0.942	32.743	-8.698	-8.698	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.064	-0.037	33.548	-0.167	-0.167	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.892	-0.946	32.862	-8.271	-8.271	0.000	0.000	0.000	0.000
198	A	232	VAL	0	-0.052	-0.044	27.884	-0.223	-0.223	0.000	0.000	0.000	0.000
199	A	233	ARG	1	0.823	0.939	28.712	9.085	9.085	0.000	0.000	0.000	0.000
200	A	234	PHE	0	-0.001	-0.023	31.011	-0.200	-0.200	0.000	0.000	0.000	0.000
201	A	235	VAL	0	0.077	0.040	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	236	ALA	0	-0.030	-0.013	27.401	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	237	ALA	0	0.025	-0.001	28.475	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	238	GLU	-1	-0.808	-0.881	31.588	-8.064	-8.064	0.000	0.000	0.000	0.000
205	A	239	VAL	0	-0.006	0.003	26.136	0.062	0.062	0.000	0.000	0.000	0.000
206	A	240	ILE	0	-0.050	-0.018	27.458	0.032	0.032	0.000	0.000	0.000	0.000
207	A	241	LYS	1	0.922	0.961	29.915	7.924	7.924	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.785	0.867	32.153	8.486	8.486	0.000	0.000	0.000	0.000
209	A	243	LYS	1	0.923	0.980	24.124	11.106	11.106	0.000	0.000	0.000	0.000
210	A	244	GLY	0	0.018	0.023	28.818	-0.195	-0.195	0.000	0.000	0.000	0.000
211	A	245	ALA	0	-0.035	-0.041	24.578	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	246	THR	0	-0.010	0.000	23.128	0.082	0.082	0.000	0.000	0.000	0.000
213	A	247	ILE	0	-0.001	-0.005	19.047	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	248	PHE	0	0.092	0.031	18.270	-0.307	-0.307	0.000	0.000	0.000	0.000
215	A	249	GLY	0	0.029	0.025	17.602	-0.459	-0.459	0.000	0.000	0.000	0.000
216	A	250	PRO	0	0.005	-0.018	17.751	-0.346	-0.346	0.000	0.000	0.000	0.000
217	A	251	ALA	0	0.026	0.028	14.415	-0.594	-0.594	0.000	0.000	0.000	0.000
218	A	252	VAL	0	0.028	0.018	12.951	-1.040	-1.040	0.000	0.000	0.000	0.000
219	A	253	ALA	0	-0.009	-0.003	13.303	-0.622	-0.622	0.000	0.000	0.000	0.000
220	A	254	ILE	0	-0.009	-0.009	10.655	-0.453	-0.453	0.000	0.000	0.000	0.000
221	A	255	TYR	0	0.052	0.024	7.296	-0.946	-0.946	0.000	0.000	0.000	0.000
222	A	256	ARG	1	0.832	0.903	8.680	15.824	15.824	0.000	0.000	0.000	0.000
223	A	257	MET	0	-0.014	-0.003	10.266	-0.269	-0.269	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.914	0.969	5.440	21.028	21.028	0.000	0.000	0.000	0.000
226	A	260	ALA	0	-0.006	-0.008	6.319	-1.779	-1.779	0.000	0.000	0.000	0.000
227	A	261	VAL	0	-0.062	-0.018	6.411	0.398	0.398	0.000	0.000	0.000	0.000
231	A	265	THR	0	-0.018	-0.022	8.240	2.144	2.144	0.000	0.000	0.000	0.000
232	A	266	GLY	0	0.026	0.027	10.441	1.595	1.595	0.000	0.000	0.000	0.000
233	A	267	GLU	-1	-0.855	-0.889	11.497	-17.181	-17.181	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.020	-0.010	14.567	0.022	0.022	0.000	0.000	0.000	0.000
235	A	269	ILE	0	-0.024	-0.016	13.505	0.446	0.446	0.000	0.000	0.000	0.000
236	A	270	PRO	0	-0.035	-0.003	17.628	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	271	THR	0	-0.016	-0.021	16.584	-0.591	-0.591	0.000	0.000	0.000	0.000
238	A	272	SER	0	-0.066	-0.056	19.219	0.469	0.469	0.000	0.000	0.000	0.000
239	A	273	MET	0	0.025	0.005	18.862	-1.004	-1.004	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.016	0.007	21.250	0.605	0.605	0.000	0.000	0.000	0.000
241	A	275	LEU	0	-0.024	0.007	23.594	-0.218	-0.218	0.000	0.000	0.000	0.000
242	A	276	GLN	0	-0.053	-0.054	26.115	-0.112	-0.112	0.000	0.000	0.000	0.000
243	A	277	GLY	0	0.098	0.060	28.675	0.045	0.045	0.000	0.000	0.000	0.000
244	A	278	GLU	-1	-0.750	-0.851	25.377	-11.157	-11.157	0.000	0.000	0.000	0.000
245	A	279	TYR	0	-0.047	-0.055	26.695	0.009	0.009	0.000	0.000	0.000	0.000
246	A	280	GLY	0	-0.003	0.010	31.808	0.269	0.269	0.000	0.000	0.000	0.000
247	A	282	ILE	0	-0.051	-0.024	30.187	0.276	0.276	0.000	0.000	0.000	0.000
248	A	283	GLU	-1	-0.869	-0.943	30.317	-9.295	-9.295	0.000	0.000	0.000	0.000
249	A	284	ASN	0	-0.044	-0.002	29.270	-0.147	-0.147	0.000	0.000	0.000	0.000
250	A	285	VAL	0	0.019	0.018	28.540	0.158	0.158	0.000	0.000	0.000	0.000
251	A	286	ALA	0	-0.024	0.000	23.265	-0.244	-0.244	0.000	0.000	0.000	0.000
252	A	287	VAL	0	0.005	-0.009	24.679	0.417	0.417	0.000	0.000	0.000	0.000
253	A	288	GLY	0	0.034	0.034	23.015	-0.449	-0.449	0.000	0.000	0.000	0.000
254	A	289	VAL	0	0.033	0.006	22.578	0.574	0.574	0.000	0.000	0.000	0.000
255	A	290	PRO	0	-0.024	-0.014	21.408	-0.574	-0.574	0.000	0.000	0.000	0.000
256	A	291	ALA	0	0.033	0.024	17.921	0.245	0.245	0.000	0.000	0.000	0.000
257	A	292	LYS	1	0.859	0.918	15.828	15.513	15.513	0.000	0.000	0.000	0.000
258	A	293	LEU	0	-0.014	-0.006	11.722	-0.138	-0.138	0.000	0.000	0.000	0.000
259	A	294	GLY	0	0.059	0.031	10.238	0.506	0.506	0.000	0.000	0.000	0.000
260	A	295	LYS	1	0.957	0.973	8.280	26.023	26.023	0.000	0.000	0.000	0.000
261	A	296	ASN	0	-0.060	-0.036	9.326	-1.755	-1.755	0.000	0.000	0.000	0.000
262	A	297	GLY	0	-0.013	-0.005	11.096	1.018	1.018	0.000	0.000	0.000	0.000
263	A	298	ALA	0	-0.007	-0.007	12.071	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	301	GLU	-1	-0.905	-0.955	15.167	-15.008	-15.008	0.000	0.000	0.000	0.000
265	A	302	VAL	0	-0.003	-0.007	18.604	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	303	ALA	0	-0.026	-0.020	20.355	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	304	ASP	-1	-0.920	-0.962	22.070	-10.756	-10.756	0.000	0.000	0.000	0.000
268	A	305	ILE	0	-0.045	-0.005	23.186	0.270	0.270	0.000	0.000	0.000	0.000
269	A	306	LYS	1	0.960	0.974	26.644	8.819	8.819	0.000	0.000	0.000	0.000
270	A	307	LEU	0	0.017	0.013	28.174	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	308	SER	0	0.027	0.004	31.686	0.250	0.250	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.856	-0.931	35.021	-7.826	-7.826	0.000	0.000	0.000	0.000
273	A	310	GLU	-1	-0.919	-0.960	37.320	-7.706	-7.706	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.791	-0.868	32.077	-9.027	-9.027	0.000	0.000	0.000	0.000
275	A	312	ILE	0	0.020	0.013	32.795	-0.255	-0.255	0.000	0.000	0.000	0.000
276	A	313	GLU	-1	-0.917	-0.960	34.349	-7.641	-7.641	0.000	0.000	0.000	0.000
277	A	314	LYS	1	0.837	0.932	34.136	8.163	8.163	0.000	0.000	0.000	0.000
278	A	315	LEU	0	0.014	0.012	28.084	-0.080	-0.080	0.000	0.000	0.000	0.000
279	A	316	ARG	1	0.938	0.957	32.052	8.136	8.136	0.000	0.000	0.000	0.000
280	A	317	ASN	0	-0.098	-0.046	34.638	0.218	0.218	0.000	0.000	0.000	0.000
281	A	318	SER	0	0.014	0.003	30.377	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	319	ALA	0	0.001	0.005	31.338	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	320	LYS	1	0.942	0.977	32.307	7.875	7.875	0.000	0.000	0.000	0.000
284	A	321	ILE	0	0.025	0.018	33.571	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	322	LEU	0	-0.035	-0.025	27.811	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	323	ARG	1	0.775	0.862	31.506	8.968	8.968	0.000	0.000	0.000	0.000
287	A	324	GLU	-1	-0.909	-0.954	33.371	-7.777	-7.777	0.000	0.000	0.000	0.000
288	A	325	ARG	1	0.825	0.898	31.741	8.994	8.994	0.000	0.000	0.000	0.000
289	A	326	LEU	0	-0.051	-0.010	28.412	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	327	GLU	-1	-0.856	-0.918	32.105	-8.126	-8.126	0.000	0.000	0.000	0.000
291	A	328	GLU	-1	-0.983	-0.998	35.299	-8.015	-8.015	0.000	0.000	0.000	0.000
292	A	329	LEU	0	-0.098	-0.062	30.051	0.017	0.017	0.000	0.000	0.000	0.000
293	A	330	GLY	0	-0.029	-0.002	33.344	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	331	TYR	-1	-0.878	-0.942	28.345	-9.482	-9.482	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)