FMO DATABASE

FMODB ID: JK6Q9

Calculation Name: 6PGN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: geranyl diphosphate

Ligand 3-letter code: GPP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6PGN

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1J1

Base Structure: X-ray

Registration Date: 2025-10-06

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4717380.296086
FMO2-HF: Nuclear repulsion	4596985.056065
FMO2-HF: Total energy	-120395.24002
FMO2-MP2: Total energy	-120752.119721

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.
-24.25	-20.667	0.726	-0.641	-3.668	-0.008

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 : 0.883 / q_NPA : 0.931

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	VAL	0	0.043	0.021	2.828	2.810	4.322	0.096	0.091	-1.699	-0.003
4	A	4	ASN	0	0.049	0.020	3.481	3.626	4.852	0.022	-0.467	-0.781	-0.002
5	A	5	VAL	0	-0.015	0.008	3.377	4.514	5.301	0.609	-0.261	-1.135	-0.003
6	A	6	ILE	0	0.020	0.008	6.192	3.615	3.673	-0.001	-0.004	-0.053	0.000
7	A	7	GLN	0	-0.016	-0.029	8.078	4.123	4.123	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.860	0.926	7.630	30.521	30.521	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.913	-0.950	10.006	-22.369	-22.369	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.878	0.942	12.263	20.884	20.884	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.013	12.983	1.996	1.996	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.922	0.971	14.664	17.863	17.863	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.900	-0.955	16.493	-13.829	-13.829	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.015	-0.012	16.759	1.054	1.054	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.856	0.935	16.388	18.426	18.426	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.011	-0.004	19.661	0.794	0.794	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.010	-0.016	22.435	0.475	0.475	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.023	-0.009	23.818	0.522	0.522	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.004	0.001	24.610	0.528	0.528	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.866	0.909	23.910	12.395	12.395	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.001	0.008	27.850	0.323	0.323	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.028	0.037	30.117	0.274	0.274	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.034	-0.033	31.413	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.002	-0.007	30.038	0.267	0.267	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.013	0.024	34.236	0.254	0.254	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.081	-0.058	35.322	0.387	0.387	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.859	-0.932	36.527	-7.999	-7.999	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.017	-0.013	36.497	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.899	-0.944	36.429	-8.470	-8.470	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.047	-0.017	32.280	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.016	0.010	34.320	0.110	0.110	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.031	0.029	34.085	-0.279	-0.279	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.031	-0.020	32.189	0.187	0.187	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.047	0.005	29.429	-0.311	-0.311	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.037	0.008	27.363	-0.335	-0.335	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.038	0.019	26.067	-0.382	-0.382	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.015	-0.005	26.175	-0.315	-0.315	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.815	-0.892	24.074	-11.970	-11.970	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.901	-0.936	21.732	-13.269	-13.269	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.050	-0.020	21.042	-0.757	-0.757	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.049	0.030	21.122	-0.702	-0.702	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.064	-0.037	16.940	-1.083	-1.083	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.107	-0.068	16.872	-0.987	-0.987	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.033	-0.008	16.783	-0.590	-0.590	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.867	-0.948	11.284	-24.412	-24.412	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.001	0.020	12.550	-1.588	-1.588	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.846	-0.924	14.045	-19.779	-19.779	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.067	-0.044	16.332	0.777	0.777	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.021	0.006	19.820	-0.346	-0.346	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.047	-0.010	22.467	0.172	0.172	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.831	-0.912	25.000	-9.613	-9.613	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.036	0.015	28.770	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.021	-0.006	30.912	0.255	0.255	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.058	-0.010	34.645	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.852	0.917	38.108	7.201	7.201	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	-0.006	41.376	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.877	-0.942	44.677	-6.776	-6.776	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.008	-0.008	48.058	0.132	0.132	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.875	-0.929	48.790	-6.402	-6.402	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.916	0.979	45.724	6.500	6.500	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	-0.008	40.193	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.017	-0.006	39.487	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.053	0.012	36.663	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.055	0.046	34.438	-0.358	-0.358	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.772	0.879	34.232	8.537	8.537	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.033	0.016	28.740	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.035	0.002	28.696	0.136	0.136	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.015	0.015	20.641	-0.293	-0.293	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.027	-0.007	24.463	0.383	0.383	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.012	-0.003	20.508	-0.644	-0.644	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.874	-0.920	20.271	-13.349	-13.349	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.834	-0.890	14.623	-20.506	-20.506	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.865	0.908	16.941	16.068	16.068	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.005	-0.011	15.367	0.967	0.967	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.009	0.006	18.377	0.820	0.820	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.824	-0.881	17.962	-15.687	-15.687	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.016	-0.016	21.896	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.014	0.003	24.986	0.540	0.540	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.885	0.931	16.307	17.224	17.224	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.023	0.010	18.302	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.032	0.028	23.229	0.251	0.251	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.008	-0.006	24.435	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.004	0.014	18.204	0.064	0.064	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.010	-0.018	23.553	0.159	0.159	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.015	26.437	0.309	0.309	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.036	-0.022	24.281	0.292	0.292	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.010	0.001	25.611	0.211	0.211	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.006	-0.008	27.256	0.302	0.302	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.065	0.036	30.568	0.282	0.282	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.046	-0.015	25.966	0.252	0.252	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.034	0.009	30.004	0.194	0.194	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.772	-0.850	32.477	-8.300	-8.300	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.065	-0.046	32.142	0.274	0.274	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.864	0.943	29.176	9.803	9.803	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.005	0.012	33.786	0.112	0.112	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.015	0.014	36.806	0.225	0.225	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.034	-0.012	37.760	0.228	0.228	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.836	0.891	37.781	7.938	7.938	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.013	0.012	35.657	0.163	0.163	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.017	0.010	38.663	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.019	-0.021	33.453	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.008	-0.008	38.330	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.025	0.010	40.744	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.045	0.036	33.088	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.016	-0.023	37.126	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.002	-0.006	38.329	0.096	0.096	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.036	0.036	35.186	0.143	0.143	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.011	-0.009	33.308	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.007	-0.003	36.941	0.068	0.068	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.036	-0.036	37.403	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.012	-0.008	36.480	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.007	31.508	0.096	0.096	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.784	-0.872	32.646	-9.868	-9.868	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.027	-0.014	27.981	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.082	-0.057	28.684	-0.326	-0.326	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.859	0.937	29.854	8.790	8.790	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.031	-0.006	28.170	0.280	0.280	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.049	-0.028	28.353	-0.179	-0.179	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.002	-0.002	27.240	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.000	0.013	25.510	0.371	0.371	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.004	0.001	26.210	-0.392	-0.392	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.014	0.007	27.134	0.422	0.422	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.023	-0.004	27.775	-0.428	-0.428	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.027	0.001	29.924	0.237	0.237	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.783	-0.872	33.039	-8.147	-8.147	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.012	0.009	33.144	0.177	0.177	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.852	0.896	37.452	7.764	7.764	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.044	0.013	40.711	-0.135	-0.135	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.027	0.000	42.636	0.048	0.048	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.084	0.020	39.495	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.035	-0.021	41.918	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.917	-0.959	43.744	-6.773	-6.773	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.031	0.006	38.229	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.028	-0.017	37.957	0.055	0.055	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.011	0.005	32.275	-0.225	-0.225	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.831	0.903	33.129	8.896	8.896	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.006	-0.012	29.612	-0.368	-0.368	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.004	0.005	31.335	0.322	0.322	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.006	-0.001	30.852	-0.433	-0.433	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.795	0.872	31.377	9.483	9.483	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.007	-0.002	32.018	-0.319	-0.319	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.899	0.928	32.896	9.221	9.221	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.839	-0.910	35.453	-8.745	-8.745	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.038	0.025	35.378	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.072	0.034	39.034	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.820	-0.911	41.140	-7.701	-7.701	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.819	0.919	37.796	8.146	8.146	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.035	0.026	40.233	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.878	-0.932	42.784	-6.687	-6.687	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.848	0.926	42.504	7.264	7.264	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.029	0.011	41.104	0.058	0.058	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.036	0.015	43.148	0.053	0.053	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.034	-0.011	46.566	0.116	0.116	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.076	-0.041	42.283	0.085	0.085	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.026	-0.033	45.318	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.966	-0.979	46.999	-6.095	-6.095	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.019	0.011	50.523	0.080	0.080	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.021	-0.004	48.315	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.056	-0.029	46.830	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.899	-0.960	48.723	-5.940	-5.940	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.040	0.039	52.168	0.055	0.055	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.030	-0.039	50.421	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.022	0.003	49.984	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.022	0.011	47.413	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.769	0.882	45.336	6.633	6.633	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.939	-0.953	44.314	-7.090	-7.090	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.025	0.018	43.511	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.029	0.005	40.698	-0.150	-0.150	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.005	-0.002	36.313	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.023	-0.008	33.297	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.003	0.006	35.910	0.299	0.299	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.010	0.008	35.591	-0.352	-0.352	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.013	-0.023	35.378	0.272	0.272	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.780	-0.865	36.228	-8.581	-8.581	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.038	-0.030	34.976	0.211	0.211	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.038	0.017	38.106	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.001	-0.014	35.589	0.031	0.031	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.005	0.003	40.499	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.031	0.027	42.452	0.168	0.168	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.881	0.944	43.482	6.593	6.593	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.006	-0.026	40.612	-0.169	-0.169	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.854	-0.905	41.575	-6.663	-6.663	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.007	0.011	40.332	-0.242	-0.242	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.820	-0.869	40.257	-7.524	-7.524	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.005	0.009	40.297	-0.249	-0.249	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.046	-0.065	37.415	0.039	0.039	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.008	0.016	40.886	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.789	-0.877	37.634	-8.599	-8.599	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.011	0.003	41.966	0.126	0.126	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.010	-0.012	37.580	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.769	-0.872	38.907	-7.907	-7.907	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.935	-0.963	39.363	-7.919	-7.919	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.863	-0.929	42.010	-7.258	-7.258	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.039	-0.021	41.768	0.192	0.192	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.028	-0.010	45.810	0.171	0.171	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.851	0.942	44.336	7.272	7.272	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.001	-0.004	50.008	0.035	0.035	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.843	-0.939	49.587	-6.320	-6.320	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.067	0.033	46.511	0.051	0.051	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.038	-0.016	50.132	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.018	-0.009	53.185	0.087	0.087	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.010	0.009	50.940	0.091	0.091	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.007	-0.003	48.048	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.041	-0.039	45.795	0.064	0.064	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.064	-0.037	52.544	0.125	0.125	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.041	-0.006	54.015	0.155	0.155	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.021	-0.008	49.147	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.001	0.006	53.725	0.059	0.059	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.993	0.975	53.836	5.624	5.624	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.044	-0.041	53.255	-0.127	-0.127	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.040	0.021	50.012	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.030	0.028	48.848	-0.155	-0.155	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.090	-0.041	49.215	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.002	-0.004	44.898	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.000	0.032	43.895	-0.211	-0.211	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.930	0.977	43.654	6.465	6.465	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.004	0.008	41.355	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.039	-0.031	39.561	-0.264	-0.264	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.017	-0.005	35.758	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.050	-0.017	35.680	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.007	0.011	38.746	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.048	0.013	40.248	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.053	-0.030	42.278	0.197	0.197	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.005	0.015	42.978	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.032	-0.015	43.647	0.178	0.178	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.047	-0.016	44.246	-0.093	-0.093	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.884	0.931	46.361	6.733	6.733	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.001	0.008	44.893	0.092	0.092	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.120	-0.062	44.116	-0.059	-0.059	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.007	-0.004	47.852	0.110	0.110	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.064	-0.045	50.060	0.145	0.145	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.078	0.040	48.377	-0.132	-0.132	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.052	-0.010	43.410	0.075	0.075	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.002	0.016	44.669	-0.105	-0.105	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.040	-0.026	40.039	-0.085	-0.085	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.004	-0.035	40.861	0.067	0.067	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.007	0.008	32.155	-0.264	-0.264	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.002	0.000	37.344	0.055	0.055	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.857	0.889	35.133	7.890	7.890	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.020	-0.013	34.191	-0.525	-0.525	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.826	0.900	30.211	10.293	10.293	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.042	0.010	34.077	0.178	0.178	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.878	-0.942	38.806	-7.598	-7.598	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.016	-0.007	39.916	0.197	0.197	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.010	-0.008	41.938	0.127	0.127	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.065	-0.017	43.461	0.295	0.295	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.047	-0.023	44.167	0.216	0.216	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.011	-0.008	43.083	0.144	0.144	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.953	0.981	46.909	6.103	6.103	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.023	0.009	43.413	0.083	0.083	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.006	0.000	47.761	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.803	-0.915	47.287	-6.450	-6.450	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.050	-0.029	44.496	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.019	0.009	43.218	-0.215	-0.215	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.001	-0.002	42.482	-0.126	-0.126	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.880	0.957	40.486	7.536	7.536	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.002	-0.003	37.608	-0.196	-0.196	0.000	0.000	0.000	0.000
258	A	258	HIS	0	0.016	0.011	37.968	-0.157	-0.157	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.013	-0.034	38.329	-0.138	-0.138	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.028	0.001	32.518	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.022	-0.030	30.690	-0.352	-0.352	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.060	-0.023	33.743	-0.229	-0.229	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.008	-0.002	33.198	-0.339	-0.339	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.006	0.027	29.748	-0.534	-0.534	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.873	-0.928	23.714	-12.983	-12.983	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.024	-0.005	25.918	-0.469	-0.469	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.005	0.005	24.308	0.129	0.129	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.005	0.008	27.853	0.285	0.285	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.025	0.025	26.737	0.279	0.279	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.034	-0.005	31.896	-0.171	-0.171	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.030	0.018	33.399	0.318	0.318	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.020	-0.004	36.526	0.014	0.014	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.041	0.012	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.050	-0.045	42.235	0.092	0.092	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.044	0.033	46.004	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.084	0.036	49.273	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.887	0.932	51.640	6.123	6.123	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.784	-0.882	49.798	-6.069	-6.069	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.018	0.012	47.994	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.854	-0.895	52.089	-5.646	-5.646	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.797	0.911	53.451	6.098	6.098	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.022	-0.021	54.915	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.821	0.891	52.011	6.084	6.084	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.023	0.000	47.729	0.073	0.073	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.816	-0.903	49.848	-6.229	-6.229	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.080	-0.035	47.945	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.001	0.010	43.092	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.901	0.969	39.822	7.476	7.476	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.003	0.000	38.379	0.042	0.042	0.000	0.000	0.000	0.000
290	A	290	TYR	0	0.014	-0.008	33.886	0.061	0.061	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.054	0.021	31.527	0.082	0.082	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.011	-0.018	27.409	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.829	0.902	21.642	13.551	13.551	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.000	-0.005	20.477	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.052	-0.044	17.438	-0.141	-0.141	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.944	0.970	15.209	15.732	15.732	0.000	0.000	0.000	0.000
297	A	297	MET	-1	-0.885	-0.906	7.954	-27.747	-27.747	0.000	0.000	0.000	0.000

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