FMO DATABASE

FMODB ID: 7K7JK

Calculation Name: 4GP2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: dimethylallyl diphosphate | magnesium ion

Ligand 3-letter code: DMA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4GP2

Chain ID: A

ChEMBL ID:

UniProt ID: A3MSH1

Base Structure: X-ray

Registration Date: 2025-10-05

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	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5384214.925884
FMO2-HF: Nuclear repulsion	5253561.707976
FMO2-HF: Total energy	-130653.217908
FMO2-MP2: Total energy	-131043.903928

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-16.677	-12.952	5.97	-2.054	-7.641	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.913

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	VAL	0	0.052	0.012	3.555	0.714	2.785	0.071	-0.895	-1.247	-0.002
5	A	7	SER	0	-0.006	-0.033	3.257	3.844	4.333	1.095	-0.458	-1.126	-0.001
6	A	8	ARG	1	0.783	0.854	2.185	42.135	44.161	3.129	-1.794	-3.361	-0.003
7	A	9	LEU	0	-0.015	-0.010	2.953	5.174	3.601	0.066	1.853	-0.346	-0.001
9	A	11	GLN	0	-0.016	-0.009	2.614	-4.989	-4.277	1.609	-0.760	-1.561	-0.011
4	A	6	VAL	0	0.003	0.017	5.841	3.266	3.266	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.030	-0.026	6.021	1.931	1.931	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.772	0.885	5.443	24.658	24.658	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.006	-0.042	7.739	1.561	1.561	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.026	0.015	9.338	1.471	1.471	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.000	0.003	10.904	1.114	1.114	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.803	-0.894	13.104	-13.245	-13.245	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.005	0.004	13.705	0.769	0.769	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.857	-0.917	14.797	-14.269	-14.269	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.873	0.935	16.710	13.839	13.839	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.022	-0.003	18.637	0.655	0.655	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.001	0.002	17.706	0.516	0.516	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.014	-0.002	20.566	0.524	0.524	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.863	0.948	22.714	11.058	11.058	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.051	-0.068	22.842	0.138	0.138	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.019	0.013	23.767	0.346	0.346	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.028	-0.041	26.166	0.313	0.313	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.036	0.001	28.656	0.232	0.232	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.025	0.011	31.262	0.078	0.078	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.104	-0.028	29.151	0.152	0.152	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.022	0.017	33.049	0.029	0.029	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.882	-0.964	32.122	-9.029	-9.029	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.948	-0.975	33.301	-7.894	-7.894	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.004	-0.006	33.898	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.920	0.965	25.716	9.682	9.682	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.947	-0.975	27.805	-10.075	-10.075	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.026	0.006	27.691	-0.357	-0.357	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.019	0.022	27.845	-0.272	-0.272	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.012	-0.010	23.968	-0.489	-0.489	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.032	-0.030	23.384	-0.588	-0.588	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.029	0.013	23.157	-0.301	-0.301	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.010	-0.006	19.841	-0.604	-0.604	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.943	0.968	18.833	11.780	11.780	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.016	0.015	19.584	-0.452	-0.452	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.013	0.015	16.057	-0.593	-0.593	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.016	0.001	16.305	0.330	0.330	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.953	0.954	12.889	18.183	18.183	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.861	0.939	12.402	15.011	15.011	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.032	0.008	12.496	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.940	0.996	14.603	14.288	14.288	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.040	0.025	14.998	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.046	-0.018	9.601	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.015	0.006	12.975	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.029	-0.021	15.417	0.353	0.353	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.045	-0.021	13.674	0.431	0.431	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.034	0.013	12.165	0.168	0.168	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.014	0.000	13.960	0.257	0.257	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.017	0.013	17.689	0.566	0.566	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.798	-0.855	12.454	-19.716	-19.716	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.005	0.005	16.174	0.271	0.271	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.015	-0.013	17.423	0.515	0.515	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.019	-0.017	19.759	0.607	0.607	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.014	0.020	17.409	0.313	0.313	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.089	-0.059	17.564	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	TRP	0	0.061	0.032	12.965	0.245	0.245	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.878	0.918	14.938	15.631	15.631	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.037	0.011	18.224	0.216	0.216	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.049	0.029	18.784	0.422	0.422	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.040	-0.017	16.059	-0.329	-0.329	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.043	0.036	19.638	-0.196	-0.196	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.055	0.031	21.856	0.060	0.060	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.035	-0.022	17.334	-0.178	-0.178	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.002	-0.010	19.432	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.033	0.025	21.142	0.094	0.094	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.002	0.002	19.939	0.127	0.127	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.853	-0.945	17.841	-15.585	-15.585	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.004	0.016	20.658	0.088	0.088	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.050	0.020	23.859	0.294	0.294	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.012	0.005	19.813	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.019	-0.026	20.152	0.242	0.242	0.000	0.000	0.000	0.000
78	A	80	TYR	0	0.020	0.022	24.236	0.215	0.215	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.049	-0.037	26.139	0.197	0.197	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.034	-0.025	22.294	0.088	0.088	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.002	0.012	26.928	0.154	0.154	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.011	-0.013	29.323	0.249	0.249	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.805	-0.857	29.073	-10.413	-10.413	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.795	-0.887	27.631	-10.950	-10.950	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.086	-0.052	30.987	0.252	0.252	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.033	-0.010	34.362	0.248	0.248	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.795	-0.879	32.342	-9.304	-9.304	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.882	0.946	34.818	8.284	8.284	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.069	0.048	30.724	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.801	-0.871	31.350	-9.115	-9.115	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.031	-0.027	25.440	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.847	0.889	22.852	11.589	11.589	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.778	0.876	18.870	14.044	14.044	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.006	0.015	20.045	-0.459	-0.459	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.011	0.004	20.607	0.260	0.260	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.038	0.017	24.205	0.080	0.080	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.025	0.021	26.479	-0.204	-0.204	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.036	0.013	27.292	0.242	0.242	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.785	0.868	29.440	9.263	9.263	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.803	0.912	30.601	9.356	9.356	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.052	-0.019	29.543	0.206	0.206	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.010	-0.006	28.876	0.173	0.173	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.034	0.030	34.130	0.287	0.287	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.811	-0.911	35.686	-8.425	-8.425	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.010	-0.015	36.544	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.014	0.022	35.515	0.046	0.046	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.020	0.007	32.336	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.012	0.010	33.255	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.007	0.002	35.570	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.015	-0.004	29.325	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.025	0.007	31.041	-0.214	-0.214	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.000	-0.013	32.096	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	115	TRP	0	-0.008	-0.005	30.063	0.061	0.061	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.050	-0.049	24.354	-0.433	-0.433	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.790	0.887	29.367	8.734	8.734	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.862	-0.931	31.806	-8.398	-8.398	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.002	0.008	27.714	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.048	-0.035	26.865	-0.278	-0.278	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.814	-0.888	28.691	-8.884	-8.884	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.902	-0.962	30.067	-8.648	-8.648	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.045	-0.028	25.612	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.008	-0.010	27.633	-0.179	-0.179	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.031	-0.008	29.769	0.061	0.061	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.823	-0.856	26.524	-10.252	-10.252	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.064	-0.038	26.255	-0.309	-0.309	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.012	-0.020	25.930	0.318	0.318	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.811	0.910	28.487	10.275	10.275	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.059	0.042	31.457	0.036	0.036	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.012	-0.003	32.775	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.021	0.003	30.909	0.103	0.103	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.039	0.002	25.835	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.066	0.033	30.686	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.807	0.907	33.474	8.080	8.080	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.760	-0.885	29.619	-10.089	-10.089	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.014	0.010	28.411	-0.179	-0.179	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.005	0.000	30.864	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.931	-0.961	33.717	-8.336	-8.336	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.019	-0.002	27.407	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.002	0.005	30.381	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.939	0.971	31.925	8.178	8.178	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.027	-0.001	31.599	0.122	0.122	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.023	0.006	27.621	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.931	-0.957	31.410	-8.537	-8.537	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.810	-0.877	34.673	-7.917	-7.917	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.005	-0.014	32.995	0.085	0.085	0.000	0.000	0.000	0.000
146	A	148	GLU	0	-0.019	-0.041	31.975	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.805	0.861	34.161	7.903	7.903	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.050	-0.035	36.312	0.178	0.178	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.759	-0.886	32.200	-9.952	-9.952	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.038	0.025	35.204	0.126	0.126	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.088	-0.030	37.700	0.230	0.230	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.025	-0.008	35.842	0.200	0.200	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.794	-0.844	36.481	-8.685	-8.685	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.031	-0.011	39.139	0.228	0.228	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.055	-0.034	41.153	0.255	0.255	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.035	0.020	40.708	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.715	0.822	35.177	8.676	8.676	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.025	0.002	42.491	0.112	0.112	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.907	-0.949	42.904	-7.251	-7.251	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.008	-0.010	45.771	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.046	0.027	43.047	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.068	0.022	39.808	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.028	-0.001	44.135	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.069	-0.046	46.990	0.023	0.023	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.027	-0.006	45.781	0.102	0.102	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.882	0.964	43.291	7.159	7.159	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.024	-0.003	42.344	0.130	0.130	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.937	0.969	44.482	6.264	6.264	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.836	-0.904	44.400	-6.976	-6.976	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.009	-0.011	37.917	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.043	-0.036	39.865	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.058	0.015	33.021	-0.180	-0.180	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.886	-0.938	35.153	-8.734	-8.734	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.874	-0.918	36.490	-8.057	-8.057	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.019	-0.029	28.431	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.017	0.011	30.506	-0.302	-0.302	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.921	0.985	32.117	7.836	7.836	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.043	0.018	31.570	-0.267	-0.267	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.053	0.018	28.149	-0.208	-0.208	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.035	-0.040	28.696	-0.520	-0.520	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.103	-0.041	29.672	-0.200	-0.200	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.867	0.943	28.592	10.550	10.550	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.066	-0.045	23.993	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.009	-0.006	24.982	-0.517	-0.517	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.034	0.007	25.471	-0.354	-0.354	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.010	0.004	23.406	-0.105	-0.105	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.025	-0.012	19.783	-0.558	-0.558	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.012	0.013	21.916	-0.411	-0.411	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.015	0.004	24.331	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.039	-0.004	19.180	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.033	0.028	19.850	-0.273	-0.273	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.839	0.918	20.837	10.275	10.275	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.006	-0.037	23.154	0.114	0.114	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.050	0.039	20.020	0.124	0.124	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.002	-0.003	20.847	0.178	0.178	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.010	-0.008	23.264	0.310	0.310	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.038	-0.023	22.443	0.477	0.477	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.084	-0.034	21.014	0.110	0.110	0.000	0.000	0.000	0.000
199	A	201	SER	0	0.000	0.009	24.305	0.339	0.339	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.859	-0.930	26.858	-9.447	-9.447	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.896	-0.940	28.025	-10.065	-10.065	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.981	0.969	28.837	8.308	8.308	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.050	0.037	30.467	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.012	-0.015	24.484	-0.361	-0.361	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.005	0.003	25.503	-0.432	-0.432	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.960	-0.978	26.936	-9.805	-9.805	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.026	-0.010	25.379	-0.144	-0.144	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.016	-0.008	22.457	-0.420	-0.420	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.019	-0.001	23.303	-0.496	-0.496	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.024	0.001	25.649	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.015	-0.011	16.962	-0.203	-0.203	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.017	0.007	21.302	-0.420	-0.420	0.000	0.000	0.000	0.000
213	A	215	MET	0	-0.011	0.005	22.301	-0.190	-0.190	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.003	0.009	24.698	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.011	-0.002	19.539	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.018	-0.019	21.308	-0.397	-0.397	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.015	0.010	22.996	0.062	0.062	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.012	-0.012	21.697	0.077	0.077	0.000	0.000	0.000	0.000
219	A	221	PHE	0	-0.068	-0.030	18.688	-0.257	-0.257	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.018	-0.006	20.868	-0.136	-0.136	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.018	0.015	24.072	0.246	0.246	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.047	-0.023	18.987	0.168	0.168	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.930	-0.958	21.634	-13.916	-13.916	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.685	-0.823	22.567	-11.116	-11.116	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.008	0.001	23.912	0.411	0.411	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.067	-0.034	18.834	0.049	0.049	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.835	-0.908	23.440	-12.193	-12.193	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.048	-0.009	26.379	0.568	0.568	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.057	-0.080	25.987	0.200	0.200	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.026	0.037	25.047	0.090	0.090	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.828	-0.937	18.098	-17.428	-17.428	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.011	-0.004	19.499	0.167	0.167	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.925	0.960	14.831	19.121	19.121	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.818	0.914	15.388	18.227	18.227	0.000	0.000	0.000	0.000
235	A	237	PHE	0	0.042	0.009	19.331	0.611	0.611	0.000	0.000	0.000	0.000
236	A	238	GLY	0	-0.001	0.001	22.369	-0.143	-0.143	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.914	0.964	20.389	14.300	14.300	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.871	-0.921	25.039	-10.019	-10.019	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.000	-0.002	28.170	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.037	0.000	29.710	0.294	0.294	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.792	0.923	26.898	11.635	11.635	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.758	-0.902	29.749	-10.421	-10.421	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.072	-0.030	31.576	0.292	0.292	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.821	0.899	32.705	9.773	9.773	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.899	-0.948	30.730	-10.211	-10.211	0.000	0.000	0.000	0.000
246	A	248	HIS	1	0.831	0.925	34.871	8.251	8.251	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.919	0.957	30.606	10.350	10.350	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.814	0.879	35.368	7.683	7.683	0.000	0.000	0.000	0.000
249	A	251	GLY	0	-0.029	-0.010	34.222	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.037	-0.036	28.831	-0.186	-0.186	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.013	-0.011	28.668	0.307	0.307	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.014	0.003	29.090	0.247	0.247	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.017	0.014	31.690	0.337	0.337	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.019	0.004	34.252	0.311	0.311	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.024	-0.002	32.582	0.251	0.251	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.049	0.037	35.577	0.277	0.277	0.000	0.000	0.000	0.000
257	A	259	LEU	0	0.000	-0.004	37.557	0.302	0.302	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.093	-0.044	38.319	0.250	0.250	0.000	0.000	0.000	0.000
259	A	261	HIS	1	0.775	0.846	36.790	8.446	8.446	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.003	0.023	39.848	0.145	0.145	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.045	0.033	42.928	0.105	0.105	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.819	-0.937	46.390	-6.634	-6.634	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.049	-0.010	48.761	0.049	0.049	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.859	-0.942	43.751	-6.806	-6.806	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.811	0.899	43.299	6.974	6.974	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.878	0.945	44.152	6.273	6.273	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.816	0.880	44.427	6.980	6.980	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.035	0.011	37.814	-0.090	-0.090	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.024	-0.018	41.368	-0.130	-0.130	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.915	-0.965	43.371	-6.645	-6.645	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.058	-0.020	39.508	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.008	0.002	36.795	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.006	-0.011	40.479	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.888	0.965	42.699	7.204	7.204	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.954	-0.979	42.281	-7.099	-7.099	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.015	-0.015	40.516	-0.205	-0.205	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.043	-0.008	37.964	0.164	0.164	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.905	-0.954	38.891	-7.665	-7.665	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.850	-0.939	34.160	-9.336	-9.336	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.096	-0.051	37.702	-0.093	-0.093	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.772	-0.900	40.193	-7.438	-7.438	0.000	0.000	0.000	0.000
282	A	284	VAL	0	0.007	0.008	33.778	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.936	0.967	35.455	8.270	8.270	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.828	-0.870	37.164	-7.229	-7.229	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.041	0.010	37.369	0.011	0.011	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.000	-0.003	32.452	-0.063	-0.063	0.000	0.000	0.000	0.000
287	A	289	ALA	0	0.006	0.009	35.122	-0.064	-0.064	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.019	-0.005	37.622	0.073	0.073	0.000	0.000	0.000	0.000
289	A	291	LEU	0	0.000	0.001	33.034	0.045	0.045	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.824	-0.898	32.664	-9.758	-9.758	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.126	-0.061	35.175	0.090	0.090	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.033	-0.021	37.013	0.179	0.179	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.003	0.011	33.934	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.004	-0.006	32.811	-0.251	-0.251	0.000	0.000	0.000	0.000
295	A	297	ARG	1	0.873	0.946	24.742	11.487	11.487	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.794	-0.903	28.060	-11.024	-11.024	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.890	-0.929	28.849	-9.258	-9.258	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.037	0.022	27.905	-0.147	-0.147	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.005	-0.007	22.727	-0.420	-0.420	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.916	0.960	25.021	9.757	9.757	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.030	-0.003	27.585	-0.068	-0.068	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.040	0.006	22.801	-0.124	-0.124	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.051	-0.019	23.165	-0.518	-0.518	0.000	0.000	0.000	0.000
304	A	306	ARG	1	0.992	1.010	24.221	10.043	10.043	0.000	0.000	0.000	0.000
305	A	307	TYR	0	0.011	-0.014	25.443	0.230	0.230	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.962	0.998	18.163	15.233	15.233	0.000	0.000	0.000	0.000
307	A	309	GLU	-1	-0.864	-0.948	22.101	-12.626	-12.626	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.971	-0.981	24.067	-10.839	-10.839	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.007	0.000	21.397	0.099	0.099	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.929	-0.972	19.550	-16.025	-16.025	0.000	0.000	0.000	0.000
311	A	313	ARG	1	0.914	0.959	22.037	11.634	11.634	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.093	-0.046	24.467	0.385	0.385	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.006	0.001	17.021	0.053	0.053	0.000	0.000	0.000	0.000
314	A	316	ALA	0	-0.051	-0.026	21.353	-0.240	-0.240	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.908	0.961	23.046	11.057	11.057	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.018	0.013	20.212	0.306	0.306	0.000	0.000	0.000	0.000
317	A	319	PRO	0	0.018	0.010	20.981	-0.487	-0.487	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.028	-0.036	16.925	-0.496	-0.496	0.000	0.000	0.000	0.000
319	A	321	ASN	0	0.003	0.006	15.760	-1.822	-1.822	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.040	0.022	13.162	-0.525	-0.525	0.000	0.000	0.000	0.000
321	A	323	THR	0	0.014	-0.011	9.036	-1.098	-1.098	0.000	0.000	0.000	0.000
322	A	324	LEU	0	0.005	0.004	10.985	-0.817	-0.817	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.975	0.999	13.978	17.722	17.722	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.769	-0.848	6.840	-38.482	-38.482	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.023	-0.022	10.636	-0.821	-0.821	0.000	0.000	0.000	0.000
326	A	328	LEU	0	0.000	0.015	12.152	0.616	0.616	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.813	-0.909	11.982	-22.260	-22.260	0.000	0.000	0.000	0.000
328	A	330	PHE	0	-0.037	-0.026	8.431	0.441	0.441	0.000	0.000	0.000	0.000
329	A	331	ILE	0	-0.047	-0.027	11.993	0.984	0.984	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.032	-0.022	15.570	0.892	0.892	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.004	0.003	14.131	0.600	0.600	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.801	0.881	13.802	21.192	21.192	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.963	-0.975	9.810	-27.438	-27.438	0.000	0.000	0.000	0.000
334	A	336	TYR	0	0.016	0.002	13.738	0.889	0.889	0.000	0.000	0.000	0.000
335	A	337	ALA	0	0.031	0.012	16.191	1.018	1.018	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.852	-0.918	16.884	-17.317	-17.317	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.071	-0.036	16.392	0.821	0.821	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.015	-0.014	18.438	0.760	0.760	0.000	0.000	0.000	0.000
339	A	341	TYR	0	-0.033	-0.006	21.545	0.847	0.847	0.000	0.000	0.000	0.000
340	A	342	PHE	0	-0.032	-0.009	20.711	0.286	0.286	0.000	0.000	0.000	0.000
341	A	343	GLN	0	-0.032	-0.024	22.683	0.166	0.166	0.000	0.000	0.000	0.000
342	A	344	SER	-1	-0.964	-0.956	24.510	-10.898	-10.898	0.000	0.000	0.000	0.000

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