FMO DATABASE

FMODB ID: 6ZQJZ

Calculation Name: 2HEK-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: GDP | PO4 | GOL | ZN | BR | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HEK

Chain ID: A

ChEMBL ID:

UniProt ID: O67745

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	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6644132.952833
FMO2-HF: Nuclear repulsion	6493076.128882
FMO2-HF: Total energy	-151056.823951
FMO2-MP2: Total energy	-151507.811756

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.
-133.677	-128.518	11.385	-8.783	-7.76	-0.102

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 : 0.794 / q_NPA : 0.890

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	LYS	1	0.909	0.975	3.727	46.063	47.482	-0.004	-0.375	-1.040	0.001
17	A	17	GLU	-1	-0.854	-0.935	1.849	-124.391	-121.320	11.355	-8.170	-6.255	-0.100
18	A	18	ALA	0	0.049	0.039	3.818	4.004	4.222	0.003	-0.066	-0.155	-0.001
20	A	20	LEU	0	-0.058	-0.034	3.006	0.909	1.360	0.031	-0.172	-0.310	-0.002
4	A	4	GLU	-1	-0.854	-0.916	5.780	-24.139	-24.139	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.011	0.006	8.590	0.178	0.178	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.014	-0.006	12.308	0.629	0.629	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.758	-0.863	15.917	-16.173	-16.173	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.020	-0.008	18.406	0.246	0.246	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.053	-0.017	21.613	0.703	0.703	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.045	-0.061	18.338	0.625	0.625	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.006	0.027	18.300	-0.259	-0.259	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.004	-0.025	13.264	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.001	0.023	12.199	0.456	0.456	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.877	0.928	5.453	28.015	28.015	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.020	0.011	7.123	2.072	2.072	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.032	0.015	4.906	-7.091	-7.091	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.073	0.026	7.521	2.693	2.693	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.805	0.851	5.776	40.978	40.978	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.035	0.030	7.668	3.312	3.312	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.036	-0.002	8.790	2.311	2.311	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.932	-0.975	7.878	-32.814	-32.814	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.022	0.001	10.855	2.184	2.184	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.010	-0.011	13.574	0.703	0.703	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.003	-0.013	16.581	0.591	0.591	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.031	0.032	14.092	0.528	0.528	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.010	-0.018	12.864	1.992	1.992	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.798	0.904	16.927	13.656	13.656	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.001	-0.004	18.039	0.892	0.892	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.891	0.947	14.740	19.857	19.857	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.074	-0.030	20.231	0.791	0.791	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.004	0.003	23.887	0.710	0.710	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.854	0.934	24.658	10.378	10.378	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.014	0.006	24.687	-0.124	-0.124	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.020	-0.017	26.650	0.356	0.356	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.017	0.008	29.840	0.442	0.442	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.015	-0.016	31.682	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.031	0.028	33.008	0.246	0.246	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.036	0.030	32.349	0.198	0.198	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.045	-0.015	34.410	0.191	0.191	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.060	-0.035	37.373	0.355	0.355	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.038	0.020	34.994	0.168	0.168	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.011	-0.001	34.206	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	0.017	30.836	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.012	0.011	29.678	-0.418	-0.418	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.062	-0.064	27.727	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.028	-0.002	23.992	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.047	-0.049	20.835	0.385	0.385	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.938	0.961	21.726	11.921	11.921	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.005	0.026	13.223	-0.717	-0.717	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.797	-0.893	17.096	-16.088	-16.088	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.735	0.869	18.435	13.649	13.649	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.029	0.005	16.698	0.095	0.095	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.021	-0.008	12.172	-0.816	-0.816	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.027	0.008	15.153	-0.501	-0.501	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	0.009	18.207	0.211	0.211	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.025	0.037	9.557	-0.712	-0.712	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.016	-0.014	14.749	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.004	-0.011	16.219	0.459	0.459	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.017	-0.001	17.494	0.935	0.935	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.891	-0.926	11.721	-23.671	-23.671	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.924	0.969	13.924	18.467	18.467	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.009	-0.002	18.431	0.619	0.619	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.026	-0.018	17.702	0.563	0.563	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.872	-0.929	13.764	-18.665	-18.665	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.068	-0.038	18.422	0.546	0.546	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.021	-0.019	22.069	0.474	0.474	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.832	0.930	20.185	12.388	12.388	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.024	0.020	19.934	0.235	0.235	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.995	0.991	18.708	12.219	12.219	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.784	-0.862	17.804	-15.146	-15.146	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.872	0.934	12.700	19.312	19.312	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.822	-0.924	9.852	-28.782	-28.782	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.035	0.034	13.663	-0.609	-0.609	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.047	0.024	16.219	0.085	0.085	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.789	0.880	10.587	26.125	26.125	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.042	-0.012	10.536	-0.288	-0.288	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.058	0.033	14.631	0.358	0.358	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.014	-0.002	18.001	0.692	0.692	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.084	-0.040	11.381	0.281	0.281	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.020	-0.007	14.170	0.091	0.091	0.000	0.000	0.000	0.000
84	A	84	HIS	1	0.823	0.926	17.528	14.020	14.020	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.783	-0.902	20.299	-12.900	-12.900	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.031	-0.003	17.292	0.405	0.405	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.059	0.025	21.211	0.264	0.264	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.069	-0.045	24.453	0.715	0.715	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.045	0.028	26.208	-0.288	-0.288	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.002	0.016	28.700	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.016	-0.029	29.588	0.420	0.420	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.030	0.019	30.570	-0.388	-0.388	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.008	-0.010	33.054	0.245	0.245	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.009	-0.007	32.159	0.248	0.248	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.064	0.029	30.756	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.879	-0.950	33.033	-8.936	-8.936	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.108	-0.054	36.147	0.299	0.299	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.008	30.829	0.151	0.151	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.056	0.044	32.644	0.151	0.151	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.000	0.007	35.768	0.127	0.127	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.774	0.883	37.143	7.960	7.960	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.807	-0.895	32.150	-9.823	-9.823	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.904	0.942	36.704	8.128	8.128	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.016	0.007	33.769	0.247	0.247	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.054	-0.019	35.568	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.904	-0.946	28.999	-10.659	-10.659	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.804	-0.893	27.138	-11.492	-11.492	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.040	0.001	26.912	-0.280	-0.280	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.058	-0.040	22.136	-0.559	-0.559	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.867	-0.910	22.823	-12.014	-12.014	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.761	0.826	24.131	10.223	10.223	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.041	-0.029	20.158	-0.343	-0.343	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.028	-0.008	18.938	-0.772	-0.772	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.797	0.871	20.186	11.457	11.457	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.824	-0.866	22.931	-11.165	-11.165	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.062	-0.058	19.566	-0.223	-0.223	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.799	-0.913	14.935	-20.031	-20.031	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.032	-0.008	14.735	-1.347	-1.347	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.032	0.033	15.743	-0.820	-0.820	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.869	-0.955	16.133	-16.701	-16.701	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.057	-0.023	10.371	-1.408	-1.408	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.020	0.008	12.185	-1.683	-1.683	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.903	0.949	14.291	15.690	15.690	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.126	-0.055	11.462	0.311	0.311	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.832	-0.870	9.429	-31.870	-31.870	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.005	12.553	1.151	1.151	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.053	-0.054	16.153	0.597	0.597	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.054	-0.045	19.857	-0.503	-0.503	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.826	-0.915	22.499	-11.860	-11.860	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.808	-0.887	19.016	-14.888	-14.888	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.016	-0.003	17.824	-0.447	-0.447	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.785	-0.874	20.537	-12.122	-12.122	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.781	0.856	21.640	13.550	13.550	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.040	-0.014	16.537	0.082	0.082	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.011	0.002	20.905	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.796	0.870	23.401	11.455	11.455	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.035	-0.012	21.842	0.254	0.254	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.022	-0.022	20.880	0.491	0.491	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.044	-0.016	23.300	0.223	0.223	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.033	0.001	26.762	0.460	0.460	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.857	0.926	28.418	10.218	10.218	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.002	0.011	28.740	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.865	-0.937	29.687	-9.852	-9.852	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.895	-0.936	28.824	-10.636	-10.636	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.812	-0.925	30.484	-9.484	-9.484	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.883	-0.922	23.882	-12.581	-12.581	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.766	-0.872	25.429	-11.958	-11.958	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.851	0.924	26.665	9.152	9.152	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.016	0.005	25.735	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.016	-0.033	21.234	-0.400	-0.400	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.012	-0.007	23.686	-0.269	-0.269	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.879	-0.938	25.997	-10.053	-10.053	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.022	-0.014	21.877	0.029	0.029	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.000	0.018	20.708	-0.220	-0.220	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.036	-0.043	24.080	0.301	0.301	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.060	0.040	27.469	0.472	0.472	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.870	-0.946	29.870	-9.468	-9.468	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.037	-0.030	28.985	0.127	0.127	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.049	0.039	26.501	-0.270	-0.270	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.004	-0.043	20.871	0.312	0.312	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.800	-0.889	22.949	-12.989	-12.989	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.820	0.912	24.076	10.195	10.195	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.059	-0.024	24.852	0.067	0.067	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.670	-0.778	21.348	-14.788	-14.788	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.014	-0.006	23.763	0.412	0.412	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.021	-0.003	26.142	0.348	0.348	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.887	0.943	24.537	12.846	12.846	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.723	0.820	19.638	15.338	15.338	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.719	-0.854	26.086	-10.995	-10.995	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.026	0.003	29.294	0.331	0.331	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.031	-0.009	26.469	0.235	0.235	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.016	-0.010	23.523	0.093	0.093	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.113	-0.058	29.369	0.296	0.296	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	0.024	32.505	0.317	0.317	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.066	-0.041	33.840	0.360	0.360	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.006	0.001	35.246	-0.120	-0.120	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.059	-0.027	36.948	0.181	0.181	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.025	0.016	36.041	0.146	0.146	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.012	0.002	30.052	-0.117	-0.117	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.031	0.003	29.712	0.050	0.050	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.836	-0.906	25.624	-12.551	-12.551	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.007	-0.027	26.184	0.323	0.323	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.909	-0.930	22.126	-12.738	-12.738	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.946	0.965	24.760	9.722	9.722	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.018	0.019	27.915	0.203	0.203	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.066	0.037	22.035	0.169	0.169	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.057	-0.024	25.157	0.134	0.134	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.074	-0.038	25.995	0.338	0.338	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.013	0.023	25.776	0.339	0.339	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.807	0.885	28.023	9.873	9.873	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.047	0.033	26.743	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.011	-0.016	29.796	0.166	0.166	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.882	-0.940	33.463	-8.027	-8.027	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.070	-0.063	30.270	-0.098	-0.098	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.891	0.969	30.952	8.380	8.380	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.006	0.000	27.485	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.059	-0.025	30.290	0.297	0.297	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.019	-0.010	31.265	-0.306	-0.306	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.752	-0.850	32.108	-8.649	-8.649	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.787	-0.882	33.954	-7.477	-7.477	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.101	-0.076	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.031	-0.007	33.062	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.018	0.004	33.769	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.860	0.881	36.530	7.621	7.621	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.004	0.001	31.743	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.027	0.021	33.651	-0.173	-0.173	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.752	-0.820	34.978	-7.627	-7.627	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.010	-0.020	33.125	0.215	0.215	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.003	0.020	29.659	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.017	0.012	34.004	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.005	0.003	37.152	0.094	0.094	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.041	-0.018	33.558	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.863	0.917	34.136	8.903	8.903	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.005	-0.007	35.278	0.068	0.068	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.030	0.000	37.456	0.119	0.119	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.002	0.031	32.249	0.151	0.151	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.001	-0.006	33.910	0.079	0.079	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.028	-0.016	38.067	0.109	0.109	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.019	0.010	38.158	0.265	0.265	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.001	-0.016	33.978	0.072	0.072	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.072	-0.063	30.527	0.266	0.266	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.031	0.014	36.888	0.084	0.084	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.073	0.050	39.896	0.344	0.344	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.976	0.981	41.665	6.610	6.610	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.008	0.000	42.318	0.098	0.098	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.057	0.031	36.910	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.838	0.901	39.481	7.705	7.705	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.005	0.004	41.767	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.006	-0.004	39.858	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.003	0.009	37.881	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.004	0.003	39.417	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	HIS	0	0.031	0.000	42.698	0.099	0.099	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.016	0.017	35.697	0.046	0.046	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.029	0.017	38.035	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.865	-0.898	40.077	-6.804	-6.804	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.002	-0.013	37.898	0.051	0.051	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.026	0.005	34.870	0.038	0.038	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.958	0.985	38.990	7.476	7.476	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.839	0.910	41.444	7.076	7.076	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.063	-0.014	36.311	0.084	0.084	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.026	0.015	35.628	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.054	-0.037	38.909	0.082	0.082	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.020	-0.031	41.096	0.060	0.060	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.931	-0.950	34.978	-8.968	-8.968	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.875	-0.918	36.906	-8.645	-8.645	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.010	-0.002	31.778	-0.238	-0.238	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.042	-0.027	32.161	-0.319	-0.319	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.822	-0.892	29.316	-11.049	-11.049	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.084	0.049	25.230	0.075	0.075	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.056	-0.056	25.482	-0.686	-0.686	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.062	-0.034	27.554	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.026	0.023	24.475	0.127	0.127	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.011	-0.002	22.148	-0.151	-0.151	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.877	0.927	25.304	10.243	10.243	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.035	0.010	27.728	0.262	0.262	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.052	0.017	25.465	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.775	-0.899	27.996	-10.587	-10.587	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.022	-0.015	29.001	0.439	0.439	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.037	0.028	30.171	0.355	0.355	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.066	0.039	31.918	0.400	0.400	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.003	-0.009	32.820	0.388	0.388	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.114	-0.061	34.248	0.344	0.344	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.769	-0.881	36.154	-8.092	-8.092	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.058	-0.017	38.273	0.294	0.294	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.042	-0.023	38.973	0.236	0.236	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.935	0.978	37.179	8.717	8.717	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.872	0.941	39.339	8.206	8.206	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.967	0.973	44.399	6.221	6.221	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.000	-0.002	46.988	0.109	0.109	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.016	0.017	41.529	0.043	0.043	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.903	0.958	44.315	6.978	6.978	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.793	-0.902	47.154	-6.234	-6.234	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.812	-0.877	43.461	-7.100	-7.100	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.023	0.002	41.131	-0.086	-0.086	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.901	-0.947	43.646	-6.504	-6.504	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.842	0.911	45.898	6.488	6.488	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.010	-0.001	39.241	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.006	-0.010	36.401	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.015	0.008	42.132	0.143	0.143	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.846	0.908	41.118	7.724	7.724	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.779	0.878	46.334	6.573	6.573	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.002	0.012	44.934	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.031	-0.014	47.403	0.117	0.117	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.851	0.950	48.923	5.828	5.828	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.032	-0.030	48.915	0.050	0.050	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	0.004	51.416	0.046	0.046	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.012	0.005	53.573	0.102	0.102	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.000	-0.010	49.638	-0.204	-0.204	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.074	-0.029	51.703	0.117	0.117	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.836	-0.909	50.132	-6.460	-6.460	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.040	-0.009	52.454	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.080	0.022	52.735	0.053	0.053	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.881	-0.916	55.670	-5.155	-5.155	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.947	0.970	58.032	5.530	5.530	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.060	-0.022	52.505	0.021	0.021	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.008	-0.010	56.646	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.864	-0.921	58.567	-4.976	-4.976	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.099	-0.071	58.388	0.051	0.051	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.919	0.957	53.899	5.903	5.903	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.917	-0.952	58.597	-5.156	-5.156	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.886	0.928	61.913	4.827	4.827	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.057	-0.025	57.158	0.026	0.026	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.023	-0.032	57.540	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.852	-0.892	61.451	-4.778	-4.778	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.782	0.883	63.925	4.872	4.872	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.056	-0.029	59.846	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.034	0.023	59.314	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.060	0.002	55.707	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.914	-0.944	53.859	-5.922	-5.922	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.840	0.919	53.409	5.620	5.620	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.003	0.010	54.129	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.727	0.817	48.214	6.404	6.404	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.047	0.009	49.936	0.081	0.081	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.808	-0.877	44.466	-7.460	-7.460	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.872	-0.941	46.886	-6.182	-6.182	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.019	-0.002	42.557	-0.161	-0.161	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.810	-0.873	44.463	-6.409	-6.409	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.897	0.957	35.890	8.517	8.517	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.869	-0.932	40.902	-7.472	-7.472	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.024	-0.010	39.729	-0.274	-0.274	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.016	-0.037	38.992	-0.338	-0.338	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.063	0.056	39.606	0.178	0.178	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.009	-0.009	41.193	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.033	-0.031	38.547	0.146	0.146	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.010	0.024	35.104	-0.179	-0.179	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.025	0.006	36.350	0.247	0.247	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.028	-0.017	35.971	-0.257	-0.257	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.009	0.006	34.137	0.178	0.178	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.019	-0.032	37.213	-0.038	-0.038	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.032	-0.015	39.870	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.898	-0.952	41.408	-6.596	-6.596	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.010	0.012	40.379	0.077	0.077	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.066	-0.038	36.870	-0.072	-0.072	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.915	0.972	40.263	7.066	7.066	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.892	0.940	40.367	7.450	7.450	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.039	0.006	38.845	0.100	0.100	0.000	0.000	0.000	0.000
337	A	337	HIS	0	0.004	0.017	40.826	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.885	-0.937	44.181	-6.830	-6.830	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.014	0.012	40.679	0.096	0.096	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.054	-0.051	42.158	0.073	0.073	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.041	0.007	44.201	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.001	0.020	42.446	0.057	0.057	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.010	-0.006	39.333	0.008	0.008	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.019	-0.009	43.535	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.096	-0.044	46.904	0.137	0.137	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.042	-0.020	41.518	0.046	0.046	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.972	0.988	45.592	6.173	6.173	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.008	0.001	44.513	-0.142	-0.142	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.001	-0.001	41.290	0.128	0.128	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.898	0.936	45.309	6.356	6.356	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.022	-0.008	44.805	0.089	0.089	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.011	-0.027	47.963	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.796	0.881	44.070	7.139	7.139	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.032	0.021	50.418	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.055	-0.046	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.028	0.018	51.848	0.053	0.053	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.768	-0.875	53.164	-5.998	-5.998	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.967	0.972	51.395	6.295	6.295	0.000	0.000	0.000	0.000
359	A	359	GLN	0	-0.060	-0.026	54.621	0.129	0.129	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.004	-0.011	57.529	0.119	0.119	0.000	0.000	0.000	0.000
361	A	361	TRP	0	0.024	-0.001	54.773	0.085	0.085	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.789	-0.904	58.011	-5.280	-5.280	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.958	0.993	61.244	5.127	5.127	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.051	0.021	59.335	0.059	0.059	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.845	0.908	59.814	5.370	5.370	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.011	-0.003	61.526	0.036	0.036	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.814	-0.891	64.802	-4.711	-4.711	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.052	-0.026	60.525	0.003	0.003	0.000	0.000	0.000	0.000
369	A	369	LYS	0	-0.078	-0.027	61.583	0.287	0.287	0.000	0.000	0.000	0.000

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