FMO DATABASE

FMODB ID: 9L2R2

Calculation Name: 1HNJ-A-Xray547

Preferred Name: 3-oxoacyl-[acyl-carrier-protein] synthase 3

Target Type: SINGLE PROTEIN

Ligand Name: malonyl-coenzyme a | phosphate ion

Ligand 3-letter code: MLC | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HNJ

Chain ID: A

ChEMBL ID: CHEMBL4914

UniProt ID: P0A6R0

Base Structure: X-ray

Registration Date: 2025-10-03

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4473916.257747
FMO2-HF: Nuclear repulsion	4355112.756292
FMO2-HF: Total energy	-118803.501455
FMO2-MP2: Total energy	-119146.430166

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.
-263.456	-252.209	19.182	-12.813	-17.618	-0.151

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 : 0.727 / q_NPA : 0.870

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	THR	0	0.037	-0.013	2.900	-6.993	-4.424	0.331	-1.357	-1.544	-0.008
126	A	126	VAL	0	-0.006	0.016	3.829	-2.432	-2.084	0.002	-0.078	-0.271	0.000
127	A	127	LYS	1	0.839	0.918	2.195	21.956	24.521	2.955	-2.558	-2.963	-0.025
128	A	128	SER	0	-0.068	-0.050	1.807	-38.220	-39.462	9.751	-4.569	-3.940	-0.072
129	A	129	GLY	0	-0.016	-0.008	2.666	-0.183	0.978	0.679	-0.666	-1.175	-0.002
130	A	130	ALA	0	-0.053	-0.013	3.192	7.330	6.927	0.092	0.600	-0.290	0.000
168	A	168	ALA	0	0.001	0.005	2.180	-3.059	-3.079	2.450	-0.632	-1.798	0.002
169	A	169	SER	0	-0.063	-0.034	2.537	6.222	7.873	0.610	-0.509	-1.753	-0.006
170	A	170	GLU	-1	-0.877	-0.957	2.490	-72.486	-67.983	2.313	-3.039	-3.776	-0.040
171	A	171	GLU	-1	-0.871	-0.907	4.338	-26.291	-26.176	-0.001	-0.005	-0.108	0.000
4	A	4	LYS	1	0.849	0.919	5.624	32.406	32.406	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.017	-0.009	8.297	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.034	-0.021	9.845	0.227	0.227	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.021	12.603	1.157	1.157	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.021	-0.054	15.817	-0.853	-0.853	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.033	0.021	18.540	0.471	0.471	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.021	-0.020	21.894	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.049	-0.060	25.091	0.234	0.234	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.011	28.296	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.011	0.004	31.429	0.129	0.129	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.895	-0.938	34.603	-8.389	-8.389	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.086	-0.030	37.681	0.248	0.248	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.029	0.015	38.373	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.931	0.980	40.021	7.762	7.762	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.012	-0.028	41.264	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.025	-0.014	43.140	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.036	0.021	45.471	0.093	0.093	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.866	-0.910	45.589	-6.770	-6.770	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.018	-0.012	42.359	0.069	0.069	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.877	-0.934	46.944	-6.217	-6.217	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.889	0.948	50.148	6.108	6.108	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.090	-0.019	44.397	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.015	-0.009	47.036	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.872	-0.919	50.220	-5.954	-5.954	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.000	-0.004	46.885	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.030	0.011	49.108	0.084	0.084	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.829	-0.920	46.164	-7.045	-7.045	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.922	-0.952	46.485	-6.632	-6.632	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.050	0.033	44.095	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.015	-0.014	42.237	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.006	0.021	42.488	-0.237	-0.237	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.054	-0.037	42.492	-0.218	-0.218	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.863	0.945	43.062	6.783	6.783	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.045	-0.045	38.492	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.042	0.022	37.810	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.066	-0.013	36.361	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.935	0.968	38.889	7.728	7.728	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.933	-0.972	38.217	-7.833	-7.833	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.810	0.898	36.145	7.655	7.655	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.856	0.937	33.920	9.070	9.070	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.019	-0.005	35.679	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.016	-0.002	34.217	0.058	0.058	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.017	0.009	36.257	0.246	0.246	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.021	-0.032	37.940	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.024	-0.009	38.335	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.789	-0.851	33.803	-9.136	-9.136	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.008	-0.016	31.303	0.048	0.048	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.056	0.038	26.563	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.016	-0.010	26.653	-0.479	-0.479	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.035	0.019	27.108	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.018	0.015	28.491	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.051	0.009	24.374	-0.296	-0.296	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.006	-0.001	23.412	-0.615	-0.615	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.880	-0.923	24.577	-10.722	-10.722	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.044	-0.013	23.118	-0.208	-0.208	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.023	-0.008	20.136	-0.511	-0.511	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.019	-0.016	20.275	-0.578	-0.578	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.845	0.927	21.956	10.682	10.682	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.013	0.017	17.701	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.042	-0.033	17.153	-0.785	-0.785	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.962	-0.973	17.979	-12.560	-12.560	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.087	0.004	18.133	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.011	-0.006	13.877	-0.380	-0.380	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.005	0.014	14.264	-0.825	-0.825	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.076	-0.033	11.632	-0.584	-0.584	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.883	-0.941	14.859	-13.233	-13.233	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.886	0.918	15.782	11.497	11.497	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.934	-0.975	17.472	-15.200	-15.200	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.018	-0.007	12.219	-0.721	-0.721	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.045	-0.011	11.907	-1.859	-1.859	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.009	0.001	10.933	0.941	0.941	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.039	-0.029	11.006	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.002	0.005	13.290	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.005	-0.002	14.235	0.316	0.316	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.012	0.002	17.044	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.021	0.005	20.013	0.355	0.355	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.012	-0.027	21.516	0.477	0.477	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.062	-0.042	25.311	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.016	-0.002	28.565	0.402	0.402	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.016	0.014	27.886	0.156	0.156	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.009	-0.025	29.996	0.159	0.159	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.021	0.010	30.933	0.148	0.148	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.020	0.022	30.164	-0.260	-0.260	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.014	-0.005	28.919	-0.376	-0.376	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.030	-0.018	28.073	0.348	0.348	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.047	0.019	23.411	0.248	0.248	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.045	0.011	25.008	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	-0.002	20.355	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.021	-0.008	22.256	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.034	-0.003	24.058	0.189	0.189	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.042	0.018	21.653	0.201	0.201	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.055	-0.039	19.078	0.505	0.505	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.042	-0.021	22.420	0.137	0.137	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.038	-0.013	26.000	0.148	0.148	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.038	0.027	19.918	0.125	0.125	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.026	0.003	23.716	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.055	-0.015	18.197	0.081	0.081	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.942	0.941	20.695	12.042	12.042	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.005	0.006	19.794	-0.292	-0.292	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.003	0.045	14.854	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.000	0.001	14.134	1.007	1.007	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.058	0.014	16.476	-0.637	-0.637	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.062	-0.031	15.296	0.760	0.760	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.710	-0.855	19.752	-12.989	-12.989	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.044	-0.035	18.079	-0.174	-0.174	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.031	0.019	21.522	0.190	0.190	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.023	0.002	22.624	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.072	0.034	24.671	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.034	-0.008	25.276	-0.286	-0.286	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.037	0.034	23.207	-0.320	-0.320	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.001	0.005	21.378	-0.807	-0.807	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.061	0.011	16.763	-0.758	-0.758	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.032	-0.017	17.221	-1.017	-1.017	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.002	-0.016	16.198	-1.341	-1.341	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.010	-0.010	15.800	-1.051	-1.051	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.034	0.023	12.555	-1.319	-1.319	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.021	0.028	11.586	-2.968	-2.968	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.000	-0.003	11.329	-2.015	-2.015	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.013	0.000	10.544	-1.563	-1.563	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.719	-0.849	7.322	-40.178	-40.178	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.058	-0.027	6.265	-7.673	-7.673	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.007	0.005	6.916	-3.286	-3.286	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.015	-0.005	5.870	4.260	4.260	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.946	0.989	5.040	23.090	23.090	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.045	0.010	6.110	-2.189	-2.189	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.002	0.004	9.063	1.114	1.114	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.004	0.012	11.189	0.176	0.176	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.005	0.005	12.907	0.259	0.259	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.014	-0.003	15.680	0.456	0.456	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.016	19.491	-0.230	-0.230	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.046	-0.048	22.011	0.433	0.433	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.691	-0.817	25.506	-11.202	-11.202	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.019	-0.011	28.897	0.112	0.112	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.056	0.028	30.861	0.254	0.254	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.032	0.028	33.959	0.250	0.250	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.773	0.878	36.001	8.763	8.763	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.042	-0.027	34.664	0.058	0.058	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.019	0.007	37.516	0.036	0.036	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.734	-0.840	39.957	-6.769	-6.769	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.031	-0.029	43.685	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.070	-0.058	45.376	0.141	0.141	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.801	-0.885	43.476	-7.140	-7.140	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.821	0.883	44.319	6.187	6.187	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.021	0.003	43.457	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.060	-0.054	39.267	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.005	-0.002	39.563	-0.216	-0.216	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.013	-0.004	41.198	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.048	-0.005	35.627	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.007	-0.013	32.538	-0.254	-0.254	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.022	0.011	33.813	0.267	0.267	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.863	-0.923	32.264	-9.094	-9.094	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.035	-0.012	29.723	0.119	0.119	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.038	-0.030	24.975	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.040	0.015	23.083	0.254	0.254	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.060	-0.033	18.989	-0.250	-0.250	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.027	0.010	14.680	0.234	0.234	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.004	0.006	12.470	-0.348	-0.348	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.005	-0.008	8.564	-0.383	-0.383	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.028	-0.002	6.981	0.924	0.924	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.041	-0.006	6.955	-1.621	-1.621	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.017	-0.004	8.637	1.996	1.996	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.029	-0.032	8.779	2.346	2.346	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.053	-0.017	9.077	-3.786	-3.786	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.023	-0.025	11.024	-1.370	-1.370	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.016	-0.026	11.860	0.574	0.574	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.022	0.047	14.354	-0.857	-0.857	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.015	-0.004	16.329	0.321	0.321	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.777	0.864	19.779	14.304	14.304	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.056	0.024	23.520	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.853	-0.895	26.482	-9.863	-9.863	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.025	0.012	30.190	0.148	0.148	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.082	-0.057	32.264	0.355	0.355	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.002	-0.011	32.908	0.408	0.408	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.009	0.015	34.276	0.050	0.050	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.953	-0.978	35.242	-7.644	-7.644	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.047	-0.021	36.556	0.133	0.133	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.032	-0.029	32.358	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.064	-0.021	34.303	-0.238	-0.238	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.069	0.020	32.652	0.087	0.087	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.020	0.013	35.094	-0.218	-0.218	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.005	-0.005	32.605	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	-0.006	36.793	0.183	0.183	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.771	-0.869	39.776	-7.385	-7.385	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.897	0.937	37.388	8.188	8.188	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.047	-0.013	42.962	0.104	0.104	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.030	-0.027	45.587	0.124	0.124	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.020	-0.018	45.608	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.988	-0.983	46.692	-6.369	-6.369	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.014	-0.008	44.510	0.088	0.088	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.022	-0.012	44.322	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.009	-0.006	39.642	-0.114	-0.114	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.078	-0.036	39.396	-0.204	-0.204	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.010	34.645	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.007	0.016	38.207	0.134	0.134	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.004	-0.017	36.821	-0.369	-0.369	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.039	0.044	39.072	0.216	0.216	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.018	0.007	38.838	-0.144	-0.144	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.052	-0.048	38.892	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.865	-0.950	39.664	-7.678	-7.678	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.039	0.020	33.929	-0.215	-0.215	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.048	-0.017	34.848	-0.232	-0.232	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.893	0.951	35.527	7.536	7.536	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.013	0.031	32.208	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.026	0.015	30.970	-0.292	-0.292	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.013	-0.021	30.680	-0.280	-0.280	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.064	-0.029	31.943	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.811	-0.923	28.185	-11.260	-11.260	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.052	-0.008	25.822	-0.505	-0.505	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.012	0.001	26.760	-0.386	-0.386	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.065	-0.038	27.645	0.038	0.038	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.018	0.012	21.130	-0.355	-0.355	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.005	0.024	22.580	-0.847	-0.847	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.752	-0.870	23.374	-12.053	-12.053	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.863	-0.904	20.807	-15.194	-15.194	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.034	-0.035	17.851	-0.867	-0.867	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.015	0.011	19.088	-0.882	-0.882	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.004	-0.001	20.808	-0.344	-0.344	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.063	-0.035	17.207	-0.194	-0.194	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.055	-0.047	14.736	-2.355	-2.355	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.099	-0.039	17.233	0.417	0.417	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.026	-0.008	17.771	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.804	-0.887	21.752	-11.226	-11.226	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.789	0.868	24.550	10.680	10.680	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.082	-0.063	26.407	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.035	-0.018	22.157	0.041	0.041	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.008	0.004	21.343	-0.789	-0.789	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.824	-0.892	21.903	-13.498	-13.498	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.017	-0.021	22.015	0.748	0.748	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.014	0.010	22.527	-0.624	-0.624	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.010	-0.018	21.655	0.483	0.483	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.020	0.019	22.923	-0.485	-0.485	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.016	0.001	25.474	-0.109	-0.109	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.010	-0.006	26.577	0.793	0.793	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.020	-0.009	29.845	0.314	0.314	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.004	-0.036	32.281	0.352	0.352	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.070	0.045	34.055	-0.199	-0.199	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.934	0.977	35.387	7.880	7.880	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.006	0.011	31.192	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.030	0.036	30.141	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.002	-0.022	31.690	-0.133	-0.133	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.080	-0.034	34.397	0.038	0.038	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.019	0.000	27.986	0.054	0.054	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.036	0.023	29.985	-0.230	-0.230	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.936	0.967	30.982	8.408	8.408	0.000	0.000	0.000	0.000
257	A	257	LYS	0	-0.066	0.000	30.319	0.182	0.182	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.031	-0.001	25.883	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.026	-0.006	29.637	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.058	-0.012	25.322	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.032	-0.038	30.926	0.371	0.371	0.000	0.000	0.000	0.000
262	A	262	MET	0	0.013	-0.011	31.327	-0.372	-0.372	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.885	-0.913	31.627	-9.395	-9.395	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.063	-0.031	27.195	0.177	0.177	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.016	-0.017	26.936	-0.516	-0.516	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.028	-0.006	24.535	0.356	0.356	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.036	-0.020	27.615	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.001	-0.009	28.504	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.001	0.007	31.311	0.215	0.215	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.874	-0.936	33.369	-8.773	-8.773	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.844	0.890	31.351	9.787	9.787	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.037	-0.016	28.456	-0.103	-0.103	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.058	0.027	33.390	0.095	0.095	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.009	0.003	30.992	-0.651	-0.651	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.001	0.004	28.027	0.135	0.135	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.017	-0.049	28.080	-0.356	-0.356	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.012	0.006	23.229	-0.280	-0.280	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.012	0.008	23.185	-0.612	-0.612	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.015	0.017	24.831	-0.208	-0.208	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.061	0.024	20.407	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.012	0.004	19.680	-0.146	-0.146	0.000	0.000	0.000	0.000
282	A	282	CYS	0	-0.015	0.007	21.399	0.036	0.036	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.009	0.004	24.822	0.188	0.188	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.006	-0.004	17.132	0.034	0.034	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.777	-0.870	21.610	-13.370	-13.370	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.796	-0.863	22.445	-10.169	-10.169	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.006	-0.003	23.606	0.200	0.200	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.011	0.012	18.966	-0.126	-0.126	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.777	0.854	21.992	13.136	13.136	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.819	-0.880	24.783	-10.874	-10.874	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.002	0.012	24.198	0.289	0.289	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.756	0.857	25.269	10.991	10.991	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.014	-0.001	19.119	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.819	0.906	21.436	12.123	12.123	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.013	-0.013	17.436	-0.476	-0.476	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.002	0.009	16.824	0.779	0.779	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.027	-0.003	17.888	0.056	0.056	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.054	-0.024	16.559	-1.304	-1.304	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.009	0.000	17.724	1.098	1.098	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.000	0.007	17.819	-1.130	-1.130	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.009	-0.003	16.324	0.778	0.778	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.822	-0.935	19.786	-12.883	-12.883	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.002	-0.011	22.172	0.425	0.425	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.045	0.017	24.152	-0.215	-0.215	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.020	-0.011	26.947	0.157	0.157	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.042	0.017	28.601	0.120	0.120	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.015	0.001	29.154	-0.377	-0.377	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.029	0.010	30.045	0.326	0.326	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.036	-0.036	24.706	-0.165	-0.165	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.004	-0.018	24.533	0.201	0.201	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.022	0.004	20.404	-0.390	-0.390	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.029	-0.023	19.016	0.393	0.393	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.016	-0.005	14.177	-1.087	-1.087	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.013	0.031	15.097	1.107	1.107	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.026	-0.022	12.324	-2.213	-2.213	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.882	0.946	12.610	20.757	20.757	0.000	0.000	0.000	0.000
317	A	317	PHE	-1	-0.805	-0.910	12.762	-21.329	-21.329	0.000	0.000	0.000	0.000

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