FMO DATABASE

FMODB ID: N6RLQ

Calculation Name: 2EJU-A-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

Ligand 3-letter code: SAH

Ligand of Interest (LOI):

PDB ID: 2EJU

Chain ID: A

ChEMBL ID:

UniProt ID: O59493

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6482214.370102
FMO2-HF: Nuclear repulsion	6334423.217507
FMO2-HF: Total energy	-147791.152595
FMO2-MP2: Total energy	-148227.120698

3D Structure

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
19.113	27.49	12.499	-7.146	-13.727	-0.06

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.898

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	5	GLU	-1	-0.796	-0.896	3.761	-30.508	-28.872	-0.008	-0.731	-0.897	-0.001
12	A	14	LEU	0	0.001	-0.005	2.182	-5.285	-4.971	3.952	-1.029	-3.237	-0.004
13	A	15	ILE	0	0.042	0.023	3.332	3.468	4.835	0.130	-0.396	-1.101	-0.003
14	A	16	PRO	0	0.071	0.020	2.249	-27.322	-24.794	7.018	-4.785	-4.761	-0.043
15	A	17	LYS	1	0.887	0.934	2.735	41.880	42.204	0.090	0.396	-0.809	-0.005
16	A	18	ALA	0	0.036	0.028	4.432	5.138	5.253	-0.001	-0.028	-0.086	0.000
84	A	86	LEU	0	-0.090	-0.035	2.812	-2.983	-2.016	0.676	-0.259	-1.383	-0.003
87	A	89	ARG	1	0.924	0.968	2.896	40.615	41.741	0.642	-0.314	-1.453	-0.001
4	A	6	VAL	0	-0.013	-0.002	5.912	3.018	3.018	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.000	0.004	8.821	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.784	-0.855	12.090	-18.313	-18.313	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.010	0.006	14.606	0.243	0.243	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.883	0.929	17.102	12.907	12.907	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.021	0.031	12.898	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.852	0.917	10.110	24.743	24.743	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.011	0.013	7.088	0.334	0.334	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.899	-0.941	7.890	-26.330	-26.330	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.031	-0.031	8.414	2.015	2.015	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.017	-0.023	10.187	0.588	0.588	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.061	-0.038	13.905	0.898	0.898	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.910	-0.936	8.592	-30.873	-30.873	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.037	-0.044	7.596	-1.434	-1.434	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.010	0.038	6.463	1.969	1.969	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.017	-0.004	5.653	1.790	1.790	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.010	0.018	7.379	-2.009	-2.009	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.042	-0.022	8.181	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.036	0.020	10.052	0.537	0.537	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.065	0.041	12.508	0.946	0.946	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.850	0.888	14.604	15.327	15.327	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.028	-0.015	16.042	1.008	1.008	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.025	0.031	15.932	0.255	0.255	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.001	0.007	17.329	0.589	0.589	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.032	0.001	19.629	0.447	0.447	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.866	0.896	13.980	18.764	18.764	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.737	-0.862	19.438	-13.843	-13.843	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.025	-0.007	22.020	0.461	0.461	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.014	0.004	21.175	0.431	0.431	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.013	0.010	20.187	0.318	0.318	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.007	0.001	23.316	0.379	0.379	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.007	-0.003	26.777	0.382	0.382	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.020	-0.027	23.456	0.409	0.409	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.013	-0.026	25.466	0.254	0.254	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.070	-0.014	29.066	0.385	0.385	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.054	-0.048	30.905	0.309	0.309	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.006	0.015	29.815	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.040	-0.010	27.016	0.185	0.185	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.874	0.926	27.576	8.951	8.951	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.035	0.022	26.018	-0.310	-0.310	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.020	-0.021	21.871	0.249	0.249	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.008	0.002	20.242	-0.297	-0.297	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.812	-0.918	15.350	-16.641	-16.641	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.018	-0.010	17.776	-0.434	-0.434	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.031	-0.019	16.620	0.174	0.174	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.013	0.003	13.613	-0.695	-0.695	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.011	0.013	10.153	-1.160	-1.160	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.003	-0.005	6.074	-0.551	-0.551	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.039	0.022	8.096	-0.962	-0.962	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.028	-0.014	10.607	1.280	1.280	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.756	0.849	12.097	15.732	15.732	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.054	0.010	15.462	0.748	0.748	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.007	0.008	10.622	0.752	0.752	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.732	0.818	14.890	16.568	16.568	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.040	-0.029	17.363	0.758	0.758	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.031	0.041	17.549	0.704	0.704	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.015	0.018	15.008	0.574	0.574	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.800	-0.884	18.469	-14.751	-14.751	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.044	-0.015	21.980	0.560	0.560	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.025	-0.001	24.446	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.055	0.004	23.479	0.166	0.166	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.805	-0.895	24.340	-9.792	-9.792	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.810	-0.867	23.523	-11.010	-11.010	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.015	-0.011	18.503	0.187	0.187	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.035	-0.041	19.452	-0.434	-0.434	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.015	0.005	13.413	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.018	-0.017	16.432	0.136	0.136	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.823	-0.903	12.549	-19.589	-19.589	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.041	0.030	14.667	0.205	0.205	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.025	-0.015	10.261	0.067	0.067	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.818	-0.918	11.044	-18.577	-18.577	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.886	-0.947	6.368	-28.685	-28.685	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.026	-0.015	6.381	-2.722	-2.722	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.003	-0.039	8.534	-0.515	-0.515	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.818	-0.908	6.648	-22.775	-22.775	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.046	-0.005	5.827	0.205	0.205	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.774	0.876	9.155	21.017	21.017	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.003	-0.009	5.286	-1.787	-1.787	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.004	0.005	7.602	1.371	1.371	0.000	0.000	0.000	0.000
90	A	92	MET	0	0.011	0.016	10.357	1.015	1.015	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.066	-0.011	6.290	-0.525	-0.525	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.084	-0.074	9.868	1.172	1.172	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.013	-0.013	13.108	1.242	1.242	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.863	-0.915	14.783	-16.125	-16.125	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.026	-0.027	17.310	0.551	0.551	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.932	-0.968	17.338	-15.120	-15.120	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.004	-0.012	12.566	0.326	0.326	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.962	0.975	16.500	11.568	11.568	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.773	-0.861	14.048	-17.386	-17.386	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.084	-0.054	17.820	0.739	0.739	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.927	0.952	20.146	10.937	10.937	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.075	0.056	16.511	0.289	0.289	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.842	0.907	17.333	12.129	12.129	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.032	0.018	15.106	0.258	0.258	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.055	-0.034	17.204	0.051	0.051	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.047	0.045	16.175	0.166	0.166	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.903	0.937	19.014	11.049	11.049	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.073	0.046	21.610	0.203	0.203	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.972	-0.984	22.564	-10.983	-10.983	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.870	0.950	21.447	12.105	12.105	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.044	-0.021	21.635	-0.277	-0.277	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.008	-0.002	15.659	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.034	-0.013	18.424	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.034	0.022	12.405	-0.200	-0.200	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.001	-0.013	15.956	0.895	0.895	0.000	0.000	0.000	0.000
116	A	118	HIS	1	0.854	0.928	14.342	16.911	16.911	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.790	-0.885	16.253	-11.839	-11.839	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.807	-0.906	18.302	-12.602	-12.602	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.000	0.008	20.233	0.286	0.286	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.028	-0.033	21.619	0.672	0.672	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.835	0.911	23.551	11.677	11.677	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.018	0.017	20.534	0.354	0.354	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.045	-0.030	23.948	0.386	0.386	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.027	-0.006	26.407	0.402	0.402	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.837	-0.896	25.211	-10.832	-10.832	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.792	0.916	25.576	10.239	10.239	0.000	0.000	0.000	0.000
127	A	129	HIS	0	0.090	0.052	28.795	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.792	0.887	32.145	8.543	8.543	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.059	-0.041	26.366	0.429	0.429	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.045	0.026	24.112	0.112	0.112	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.020	-0.011	28.801	0.171	0.171	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.008	-0.009	23.051	0.274	0.274	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.024	0.019	23.895	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.756	-0.846	20.769	-12.741	-12.741	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.010	-0.005	21.186	-0.443	-0.443	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.789	-0.879	17.642	-14.635	-14.635	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.043	0.032	18.073	-0.722	-0.722	0.000	0.000	0.000	0.000
138	A	140	PHE	0	0.043	0.013	13.393	0.215	0.215	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.022	0.005	19.438	0.519	0.519	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.029	-0.039	23.095	0.340	0.340	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.052	0.027	24.644	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.041	-0.022	25.686	0.075	0.075	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.933	-0.951	24.501	-11.416	-11.416	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.060	0.032	21.948	0.077	0.077	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.009	0.003	26.356	0.151	0.151	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.736	-0.844	29.135	-8.432	-8.432	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.011	-0.010	27.919	0.379	0.379	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.052	0.020	26.907	0.048	0.048	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.042	-0.022	28.656	0.142	0.142	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.833	0.922	31.426	9.288	9.288	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.007	-0.002	28.086	0.014	0.014	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.035	0.025	29.912	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.827	0.900	30.971	9.161	9.161	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.851	0.891	34.136	7.258	7.258	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.917	0.965	36.444	7.327	7.327	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.022	0.019	32.511	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.034	-0.011	29.288	0.247	0.247	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.006	0.001	27.323	-0.225	-0.225	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.021	0.011	25.785	0.240	0.240	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.002	0.002	25.283	-0.318	-0.318	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.037	-0.032	21.480	0.440	0.440	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.027	-0.008	24.324	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.014	0.000	20.177	0.214	0.214	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.887	-0.945	23.408	-10.973	-10.973	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.036	0.006	25.914	0.390	0.390	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.004	0.016	28.679	0.392	0.392	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.055	-0.029	29.569	0.398	0.398	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.003	0.009	29.420	0.318	0.318	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.053	-0.006	32.779	0.013	0.013	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.015	0.001	34.553	0.200	0.200	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.020	-0.009	33.053	0.208	0.208	0.000	0.000	0.000	0.000
172	A	174	HIS	0	0.012	0.006	29.792	0.351	0.351	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.041	0.006	34.640	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.992	0.985	36.761	7.482	7.482	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.018	-0.009	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	178	CYS	0	-0.018	0.000	33.750	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.006	0.013	35.125	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.927	0.953	32.870	8.824	8.824	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.916	0.982	27.841	10.297	10.297	0.000	0.000	0.000	0.000
180	A	182	TYR	0	0.072	0.012	28.721	-0.173	-0.173	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.002	0.023	34.705	0.180	0.180	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.041	0.027	37.696	0.172	0.172	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.035	0.017	38.742	-0.203	-0.203	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.012	0.003	36.991	0.077	0.077	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.017	0.022	39.114	0.096	0.096	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.900	0.951	38.551	7.304	7.304	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.029	0.017	38.790	0.166	0.166	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.764	-0.869	38.640	-7.410	-7.410	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.051	0.027	38.937	-0.167	-0.167	0.000	0.000	0.000	0.000
190	A	193	HIS	1	0.880	0.927	32.493	9.039	9.039	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.716	-0.809	34.161	-7.849	-7.849	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.028	0.007	36.823	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.033	0.013	33.724	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.006	-0.021	32.503	-0.262	-0.262	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.802	0.874	33.772	7.547	7.547	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.002	0.012	34.560	0.121	0.121	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.044	-0.014	28.559	0.021	0.021	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.031	0.004	32.941	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.064	0.031	34.971	0.105	0.105	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.069	-0.019	33.079	0.159	0.159	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.007	0.002	30.580	0.053	0.053	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.000	0.001	34.501	0.083	0.083	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.836	0.891	37.829	7.870	7.870	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.030	-0.017	33.736	0.048	0.048	0.000	0.000	0.000	0.000
205	A	208	ALA	0	-0.007	0.006	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.065	0.034	37.535	0.087	0.087	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.848	0.914	36.205	8.175	8.175	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.059	-0.048	35.455	0.075	0.075	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.849	-0.917	40.455	-6.701	-6.701	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.115	-0.054	36.649	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.071	0.035	40.450	0.022	0.022	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.086	-0.061	35.753	-0.225	-0.225	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.810	-0.878	37.908	-7.082	-7.082	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.028	-0.015	34.264	-0.266	-0.266	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.034	-0.005	32.131	0.129	0.129	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.031	0.008	29.593	0.059	0.059	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.026	-0.004	31.106	-0.307	-0.307	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.006	-0.008	24.705	0.152	0.152	0.000	0.000	0.000	0.000
219	A	222	TYR	0	0.020	0.007	29.296	-0.218	-0.218	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.935	0.948	25.555	11.663	11.663	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.907	-0.931	22.837	-13.337	-13.337	0.000	0.000	0.000	0.000
222	A	225	HIS	0	0.023	0.009	24.401	-0.235	-0.235	0.000	0.000	0.000	0.000
223	A	226	TYR	0	0.027	0.039	22.503	0.035	0.035	0.000	0.000	0.000	0.000
224	A	227	PHE	0	0.003	-0.005	25.310	0.343	0.343	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.823	0.869	22.414	11.960	11.960	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.024	0.007	27.494	0.399	0.399	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.003	0.014	24.929	-0.346	-0.346	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.017	0.009	30.085	0.312	0.312	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.894	0.942	32.413	8.240	8.240	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.018	0.010	32.907	0.211	0.211	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.788	0.882	36.503	7.324	7.324	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.825	-0.908	40.337	-7.100	-7.100	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.038	0.013	42.063	0.188	0.188	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.076	0.039	45.022	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	238	ARG	1	1.012	1.017	46.580	6.204	6.204	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.866	0.940	43.881	6.787	6.787	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.005	0.020	43.173	-0.156	-0.156	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.849	-0.935	44.157	-6.320	-6.320	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.889	-0.957	46.462	-6.409	-6.409	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.118	-0.068	40.512	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.026	-0.032	42.935	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.924	-0.959	45.155	-6.003	-6.003	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.901	0.973	43.383	6.965	6.965	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.051	-0.021	40.752	-0.203	-0.203	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.060	0.020	44.187	0.190	0.190	0.000	0.000	0.000	0.000
246	A	249	TYR	0	-0.098	-0.056	44.545	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.003	0.002	42.343	0.063	0.063	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.036	-0.036	46.360	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	252	PHE	0	-0.018	-0.030	45.975	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.799	-0.871	48.664	-5.870	-5.870	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.848	-0.934	46.995	-6.733	-6.733	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.927	0.956	49.640	5.575	5.575	0.000	0.000	0.000	0.000
253	A	256	THR	0	0.017	-0.008	52.220	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.010	0.001	48.437	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.856	0.952	48.723	5.744	5.744	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.023	0.000	46.795	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.873	-0.940	49.111	-5.637	-5.637	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.007	0.001	46.215	-0.159	-0.159	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.762	-0.823	48.842	-5.759	-5.759	0.000	0.000	0.000	0.000
260	A	263	GLN	0	0.009	0.004	47.858	-0.255	-0.255	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.055	0.025	48.425	0.155	0.155	0.000	0.000	0.000	0.000
262	A	265	PHE	0	0.004	-0.003	44.299	-0.136	-0.136	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.033	-0.011	47.294	-0.119	-0.119	0.000	0.000	0.000	0.000
264	A	267	PRO	0	-0.013	0.012	48.420	0.057	0.057	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.052	-0.068	50.897	0.099	0.099	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.884	0.950	53.317	5.882	5.882	0.000	0.000	0.000	0.000
267	A	270	PRO	0	0.022	0.003	52.547	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	271	ASN	0	-0.043	-0.040	49.424	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.037	0.043	48.130	-0.050	-0.050	0.000	0.000	0.000	0.000
270	A	273	TYR	0	-0.038	-0.026	42.699	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	274	GLY	0	0.008	0.019	41.180	0.073	0.073	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.009	-0.001	41.124	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	276	VAL	0	-0.057	-0.042	39.412	-0.252	-0.252	0.000	0.000	0.000	0.000
274	A	277	TRP	0	-0.037	-0.038	38.738	0.184	0.184	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.004	0.003	40.680	-0.105	-0.105	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.040	0.036	42.602	0.097	0.097	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.006	0.014	40.579	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.035	-0.037	35.885	-0.165	-0.165	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.839	0.917	35.508	7.435	7.435	0.000	0.000	0.000	0.000
280	A	283	ASP	-1	-0.820	-0.897	36.554	-7.550	-7.550	0.000	0.000	0.000	0.000
281	A	284	GLU	-1	-0.904	-0.964	37.391	-7.313	-7.313	0.000	0.000	0.000	0.000
282	A	285	LYS	1	0.949	0.980	39.185	7.123	7.123	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.045	-0.031	33.589	-0.117	-0.117	0.000	0.000	0.000	0.000
284	A	287	VAL	0	0.020	0.004	33.713	-0.225	-0.225	0.000	0.000	0.000	0.000
285	A	288	SER	0	0.028	0.022	34.934	-0.147	-0.147	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.910	0.947	35.266	7.978	7.978	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.018	-0.003	28.804	-0.103	-0.103	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.019	0.003	31.279	-0.323	-0.323	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.974	0.982	32.725	7.871	7.871	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.864	-0.917	29.241	-9.970	-9.970	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.002	-0.012	28.253	-0.315	-0.315	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.890	-0.949	28.906	-9.072	-9.072	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.036	-0.007	31.022	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.030	0.034	25.660	-0.276	-0.276	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.054	-0.031	22.953	0.102	0.102	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.013	0.007	22.006	-0.516	-0.516	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.010	0.002	17.777	-0.130	-0.130	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.833	0.909	15.623	16.692	16.692	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.876	0.940	22.225	11.295	11.295	0.000	0.000	0.000	0.000
300	A	303	LYS	0	0.081	0.036	23.197	0.444	0.444	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.067	-0.043	23.215	0.039	0.039	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.039	0.014	24.831	0.299	0.299	0.000	0.000	0.000	0.000
303	A	306	LEU	0	0.025	0.016	26.744	0.381	0.381	0.000	0.000	0.000	0.000
304	A	307	LYS	1	0.934	0.973	29.863	10.441	10.441	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.032	-0.011	27.338	0.253	0.253	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.027	0.005	28.614	0.260	0.260	0.000	0.000	0.000	0.000
307	A	310	LYS	1	0.894	0.934	31.954	9.174	9.174	0.000	0.000	0.000	0.000
308	A	311	MET	0	-0.050	-0.003	33.976	0.324	0.324	0.000	0.000	0.000	0.000
309	A	312	ILE	0	0.035	0.011	31.670	0.211	0.211	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.888	-0.952	35.652	-7.819	-7.819	0.000	0.000	0.000	0.000
311	A	314	GLN	0	-0.068	-0.049	37.633	0.358	0.358	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.787	-0.846	37.070	-8.131	-8.131	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.043	0.013	40.138	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.841	-0.920	40.134	-7.724	-7.724	0.000	0.000	0.000	0.000
315	A	318	ILE	0	0.029	0.028	42.196	0.129	0.129	0.000	0.000	0.000	0.000
316	A	319	PRO	0	-0.039	-0.034	42.748	-0.179	-0.179	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.020	-0.008	41.453	0.100	0.100	0.000	0.000	0.000	0.000
318	A	321	PHE	0	-0.024	-0.004	38.874	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	322	TYR	0	0.060	0.034	44.044	0.042	0.042	0.000	0.000	0.000	0.000
320	A	323	ASP	-1	-0.776	-0.875	41.504	-7.609	-7.609	0.000	0.000	0.000	0.000
321	A	324	THR	0	0.073	0.024	44.508	0.104	0.104	0.000	0.000	0.000	0.000
322	A	325	HIS	0	-0.028	-0.003	43.554	0.069	0.069	0.000	0.000	0.000	0.000
323	A	326	ALA	0	-0.034	-0.029	43.390	0.095	0.095	0.000	0.000	0.000	0.000
324	A	327	ILE	0	0.035	0.019	45.480	0.090	0.090	0.000	0.000	0.000	0.000
325	A	328	GLY	0	0.075	0.049	48.791	0.130	0.130	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.928	0.961	44.072	7.124	7.124	0.000	0.000	0.000	0.000
327	A	330	ARG	1	0.645	0.805	44.417	6.883	6.883	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.036	0.014	50.674	0.094	0.094	0.000	0.000	0.000	0.000
329	A	332	LYS	1	0.799	0.916	51.212	6.266	6.266	0.000	0.000	0.000	0.000
330	A	333	ILE	0	-0.010	0.004	53.379	0.109	0.109	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.827	-0.903	52.870	-6.067	-6.067	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.072	-0.040	49.317	0.045	0.045	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.923	0.975	51.303	5.614	5.614	0.000	0.000	0.000	0.000
334	A	337	LYS	1	0.881	0.925	45.937	6.615	6.615	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.001	-0.018	42.898	0.060	0.060	0.000	0.000	0.000	0.000
336	A	339	GLU	-1	-0.961	-0.977	45.746	-6.578	-6.578	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.751	-0.877	47.141	-6.180	-6.180	0.000	0.000	0.000	0.000
338	A	341	ILE	0	-0.008	0.008	48.770	0.098	0.098	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.046	-0.028	44.378	0.038	0.038	0.000	0.000	0.000	0.000
340	A	343	SER	0	-0.025	-0.016	48.926	0.058	0.058	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.098	0.038	51.586	0.090	0.090	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.050	-0.021	49.824	0.087	0.087	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.857	0.924	45.671	6.660	6.660	0.000	0.000	0.000	0.000
344	A	347	GLU	-1	-0.953	-0.969	53.388	-5.548	-5.548	0.000	0.000	0.000	0.000
345	A	348	GLN	0	-0.105	-0.068	56.211	0.163	0.163	0.000	0.000	0.000	0.000
346	A	349	GLY	0	-0.008	0.007	56.682	0.063	0.063	0.000	0.000	0.000	0.000
347	A	350	TYR	0	-0.004	0.000	52.861	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.850	-0.895	48.658	-6.293	-6.293	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.012	0.011	47.689	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	353	THR	0	0.003	0.007	42.015	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.983	0.998	39.761	7.533	7.533	0.000	0.000	0.000	0.000
352	A	355	THR	0	-0.006	-0.022	38.076	-0.050	-0.050	0.000	0.000	0.000	0.000
353	A	356	HIS	0	-0.047	-0.046	31.797	-0.326	-0.326	0.000	0.000	0.000	0.000
354	A	357	PHE	0	-0.006	-0.001	33.697	-0.305	-0.305	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.009	-0.015	35.542	-0.155	-0.155	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.016	0.007	35.636	0.100	0.100	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.058	-0.064	38.123	0.093	0.093	0.000	0.000	0.000	0.000
358	A	361	GLY	0	-0.022	-0.003	40.434	0.206	0.206	0.000	0.000	0.000	0.000
359	A	362	ILE	0	-0.024	-0.011	41.873	-0.099	-0.099	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.758	0.881	40.337	7.558	7.558	0.000	0.000	0.000	0.000
361	A	364	THR	0	-0.005	-0.037	44.598	0.081	0.081	0.000	0.000	0.000	0.000
362	A	365	SER	0	0.007	-0.016	48.290	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	366	ALA	0	-0.006	0.008	51.054	0.112	0.112	0.000	0.000	0.000	0.000
364	A	367	PRO	0	0.011	-0.004	52.354	-0.099	-0.099	0.000	0.000	0.000	0.000
365	A	368	TYR	0	-0.018	-0.021	51.181	0.032	0.032	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.852	-0.945	53.566	-5.550	-5.550	0.000	0.000	0.000	0.000
367	A	370	VAL	0	0.036	0.033	55.968	0.029	0.029	0.000	0.000	0.000	0.000
368	A	371	PHE	0	0.007	0.015	47.698	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	372	ILE	0	-0.014	-0.023	52.576	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	373	GLU	-1	-0.990	-0.995	54.994	-5.176	-5.176	0.000	0.000	0.000	0.000
371	A	374	THR	0	-0.014	-0.009	53.521	0.019	0.019	0.000	0.000	0.000	0.000
372	A	375	ILE	0	-0.053	-0.039	50.146	-0.048	-0.048	0.000	0.000	0.000	0.000
373	A	376	LYS	1	0.940	0.985	53.161	5.350	5.350	0.000	0.000	0.000	0.000
374	A	377	ARG	0	-0.030	-0.008	53.851	0.266	0.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)