FMO DATABASE

FMODB ID: 1YV3Z

Calculation Name: 4NQZ-P-Xray547

Preferred Name: Enoyl-[acyl-carrier-protein]

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NQZ

Chain ID: P

ChEMBL ID: CHEMBL3308935

UniProt ID: Q9ZFE4

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2931495.024066
FMO2-HF: Nuclear repulsion	2838389.975089
FMO2-HF: Total energy	-93105.048978
FMO2-MP2: Total energy	-93372.781623

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-173.118	-169.505	20.411	-13.355	-10.672	-0.144

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.882

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	4	LEU	0	0.002	0.003	3.284	13.339	14.820	-0.007	-0.664	-0.811	-0.002
4	A	5	THR	0	-0.047	-0.033	2.237	-8.048	-6.536	2.575	-1.968	-2.120	-0.022
5	A	6	GLY	0	0.004	0.014	4.128	6.481	6.655	0.000	-0.064	-0.110	0.000
30	A	31	GLU	-1	-0.816	-0.898	2.109	-90.970	-89.909	8.486	-5.643	-3.905	-0.043
31	A	32	GLY	0	-0.020	-0.009	1.876	-40.134	-40.851	9.345	-5.007	-3.621	-0.076
32	A	33	ALA	0	0.027	0.022	3.356	6.100	6.202	0.012	-0.009	-0.105	-0.001
6	A	7	LYS	1	0.841	0.928	7.078	33.488	33.488	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.835	0.907	8.940	19.632	19.632	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.005	-0.009	11.012	1.096	1.096	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.003	0.009	12.857	0.383	0.383	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.046	-0.023	12.707	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.024	0.011	17.099	0.758	0.758	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.025	0.013	20.826	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.011	-0.001	18.396	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.037	0.017	21.520	0.546	0.546	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.010	-0.010	23.035	0.299	0.299	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.980	1.013	17.130	17.047	17.047	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.028	0.009	19.203	-0.757	-0.757	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.007	0.000	20.411	0.429	0.429	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.087	0.029	17.915	-0.798	-0.798	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.035	0.025	16.801	-1.123	-1.123	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.030	-0.040	15.912	-1.212	-1.212	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.020	0.020	14.412	-1.087	-1.087	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.006	-0.006	12.351	-1.932	-1.932	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.004	0.006	11.096	-2.540	-2.540	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.016	-0.006	10.591	-2.499	-2.499	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.026	-0.008	8.264	-2.893	-2.893	0.000	0.000	0.000	0.000
27	A	28	MET	0	0.008	-0.011	6.511	-5.605	-5.605	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.020	0.026	5.972	-5.593	-5.593	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.799	0.893	5.281	34.600	34.600	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.884	-0.932	6.662	-23.343	-23.343	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.013	-0.009	9.718	1.410	1.410	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.019	0.037	12.385	1.131	1.131	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.019	-0.007	14.065	-0.490	-0.490	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.037	0.021	18.800	0.465	0.465	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.002	-0.001	22.420	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.030	-0.018	25.149	0.057	0.057	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.021	-0.030	28.351	0.513	0.513	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.861	-0.939	29.599	-10.015	-10.015	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.928	0.957	30.811	9.078	9.078	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.067	-0.019	26.198	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.925	0.973	26.197	10.971	10.971	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.049	0.031	25.048	-0.502	-0.502	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.887	0.946	24.145	11.396	11.396	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.004	-0.001	20.430	-0.585	-0.585	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.811	-0.917	20.386	-13.187	-13.187	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.928	-0.964	20.587	-13.724	-13.724	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.053	-0.044	18.094	-0.593	-0.593	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.031	0.018	16.177	-1.244	-1.244	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.009	0.001	15.443	-1.179	-1.179	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.074	-0.032	15.854	-0.718	-0.718	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.071	-0.045	11.969	-0.326	-0.326	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.010	0.002	11.360	-1.707	-1.707	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.020	-0.022	12.424	0.316	0.316	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.892	0.939	14.708	17.582	17.582	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.047	0.013	18.476	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.896	-0.961	21.753	-13.920	-13.920	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.055	-0.017	15.853	0.139	0.139	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.052	-0.004	19.309	-0.730	-0.730	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.032	0.005	20.075	0.678	0.678	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.030	-0.010	24.424	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.013	-0.022	25.948	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.861	-0.917	27.626	-10.268	-10.268	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.023	-0.026	26.149	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.001	0.002	29.297	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.835	-0.900	32.011	-9.057	-9.057	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.847	-0.935	31.485	-9.971	-9.971	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.040	-0.010	31.360	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.023	-0.034	29.666	-0.434	-0.434	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.014	0.000	26.416	-0.471	-0.471	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.936	-0.972	26.561	-11.222	-11.222	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.024	-0.009	27.745	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.009	-0.001	22.558	-0.280	-0.280	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.026	0.015	20.656	-0.624	-0.624	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.014	0.002	24.161	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.036	-0.019	25.153	0.108	0.108	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.006	0.001	17.759	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.051	0.016	20.977	-0.579	-0.579	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.820	0.917	22.998	11.572	11.572	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.017	0.005	19.159	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.070	-0.042	13.669	-0.449	-0.449	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.866	-0.930	17.961	-16.873	-16.873	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.025	0.016	18.400	0.632	0.632	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.051	-0.032	15.280	-0.883	-0.883	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.752	-0.843	12.206	-22.993	-22.993	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.012	-0.007	9.903	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.022	0.019	14.229	0.494	0.494	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.009	-0.007	14.218	0.113	0.113	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.003	0.004	17.322	0.068	0.068	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.009	-0.021	19.433	-0.173	-0.173	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.010	0.007	21.491	0.260	0.260	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.028	-0.024	25.310	0.063	0.063	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.039	-0.019	27.783	0.110	0.110	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.078	0.030	31.345	0.049	0.049	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.018	0.011	34.995	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.030	0.013	37.901	0.018	0.018	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.900	-0.950	38.783	-7.452	-7.452	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.043	-0.014	38.668	0.139	0.139	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.054	-0.026	34.275	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.890	-0.953	38.228	-7.770	-7.770	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.014	0.017	41.021	0.173	0.173	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.885	-0.958	42.911	-6.955	-6.955	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.036	0.022	40.403	0.024	0.024	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.024	-0.010	43.562	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.033	-0.004	46.984	0.098	0.098	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.010	0.007	42.884	0.074	0.074	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.063	-0.033	41.863	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.006	-0.007	43.592	0.173	0.173	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.963	0.960	43.427	6.630	6.630	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.801	-0.885	42.413	-7.739	-7.739	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.032	0.006	40.163	-0.205	-0.205	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.007	0.000	38.734	-0.257	-0.257	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.828	0.912	38.218	7.905	7.905	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.013	-0.002	35.995	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.016	0.015	34.405	-0.302	-0.302	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.049	-0.045	33.122	-0.414	-0.414	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.894	-0.936	33.239	-9.415	-9.415	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.021	0.008	30.069	-0.340	-0.340	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.023	0.002	28.808	-0.614	-0.614	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.008	-0.005	28.671	-0.289	-0.289	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.029	-0.014	29.188	-0.371	-0.371	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.037	0.002	27.732	-0.382	-0.382	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.012	0.003	21.166	-0.321	-0.321	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.008	-0.004	25.486	-0.296	-0.296	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.010	0.001	28.034	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.003	-0.008	22.579	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.012	0.011	23.550	-0.345	-0.345	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.869	0.942	24.579	10.215	10.215	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.025	0.014	26.229	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.030	0.011	22.330	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.794	0.859	22.257	11.161	11.161	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.835	-0.912	23.568	-12.209	-12.209	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.044	-0.018	19.523	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.006	0.013	17.609	-0.698	-0.698	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.861	0.926	20.031	12.006	12.006	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.028	-0.015	21.582	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.776	0.871	14.037	19.834	19.834	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.049	-0.018	16.009	-0.584	-0.584	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.065	0.044	15.132	-1.278	-1.278	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.064	-0.037	14.028	0.082	0.082	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.003	0.008	16.517	-0.201	-0.201	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.015	-0.002	14.495	0.052	0.052	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.016	0.001	18.126	0.427	0.427	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.012	0.001	18.310	-0.514	-0.514	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.029	-0.064	21.860	0.772	0.772	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.008	-0.022	24.488	-0.254	-0.254	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.051	0.034	27.102	0.262	0.262	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.038	-0.017	29.356	0.301	0.301	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.027	-0.001	29.906	0.310	0.310	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.870	-0.905	29.029	-10.415	-10.415	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.861	0.915	31.756	9.833	9.833	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.002	0.007	34.638	-0.190	-0.190	0.000	0.000	0.000	0.000
155	A	156	MET	0	0.012	0.007	32.474	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.003	-0.011	36.285	0.049	0.049	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.005	0.005	36.901	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.037	0.019	29.004	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.008	-0.012	35.508	-0.124	-0.124	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.040	0.017	37.084	-0.128	-0.128	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.007	0.008	29.619	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.014	0.020	32.502	-0.323	-0.323	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.043	-0.016	33.399	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.030	0.019	32.556	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.872	0.937	25.693	11.684	11.684	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.055	0.026	29.599	-0.274	-0.274	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.060	-0.024	31.754	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.006	0.002	25.209	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.822	-0.884	26.319	-11.798	-11.798	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.073	-0.037	27.957	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.018	0.006	28.981	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.014	-0.006	23.191	-0.164	-0.164	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.961	0.989	25.556	10.681	10.681	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.008	-0.008	27.697	0.071	0.071	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.013	0.005	24.869	0.106	0.106	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.004	0.005	24.072	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.033	-0.017	25.236	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.089	-0.046	27.958	0.252	0.252	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.008	-0.010	23.776	0.083	0.083	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.054	0.036	23.678	-0.505	-0.505	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.044	-0.017	24.537	-0.202	-0.202	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.859	-0.892	23.770	-12.204	-12.204	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.011	0.003	20.995	-0.533	-0.533	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.035	-0.006	19.333	-1.183	-1.183	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.797	0.903	13.580	21.988	21.988	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.009	-0.009	19.271	-0.393	-0.393	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.015	-0.011	17.240	1.089	1.089	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.022	0.005	20.124	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.008	0.008	16.225	-0.256	-0.256	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.005	0.007	19.589	0.448	0.448	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.008	0.006	20.864	-0.170	-0.170	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.016	-0.010	22.313	0.666	0.666	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.072	-0.027	24.036	-0.278	-0.278	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.000	-0.008	20.700	-0.287	-0.287	0.000	0.000	0.000	0.000
195	A	196	ARG	0	-0.008	0.011	24.437	-0.476	-0.476	0.000	0.000	0.000	0.000
196	A	208	LYS	1	0.997	0.978	36.201	7.580	7.580	0.000	0.000	0.000	0.000
197	A	209	MET	0	0.055	0.038	31.445	0.106	0.106	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.061	0.035	29.232	0.061	0.061	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.054	0.027	31.457	-0.166	-0.166	0.000	0.000	0.000	0.000
200	A	212	ALA	0	-0.034	-0.009	33.735	0.155	0.155	0.000	0.000	0.000	0.000
201	A	213	ASN	0	0.026	-0.005	29.224	0.105	0.105	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.914	-0.945	28.834	-10.735	-10.735	0.000	0.000	0.000	0.000
203	A	215	ARG	1	0.866	0.935	30.691	8.402	8.402	0.000	0.000	0.000	0.000
204	A	216	GLN	0	0.006	0.001	33.161	0.149	0.149	0.000	0.000	0.000	0.000
205	A	217	THR	0	-0.047	-0.010	26.577	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.046	0.018	27.454	0.095	0.095	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.057	-0.022	22.224	0.082	0.082	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.841	0.927	26.596	9.490	9.490	0.000	0.000	0.000	0.000
209	A	221	ARG	1	0.831	0.878	19.512	14.442	14.442	0.000	0.000	0.000	0.000
210	A	222	ASN	0	-0.060	-0.038	25.454	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	223	VAL	0	-0.001	0.009	20.066	-0.202	-0.202	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.007	-0.039	17.182	0.283	0.283	0.000	0.000	0.000	0.000
213	A	225	ILE	0	0.021	0.013	15.831	-0.460	-0.460	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.830	-0.901	13.131	-19.287	-19.287	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.823	-0.864	12.817	-17.506	-17.506	0.000	0.000	0.000	0.000
216	A	228	VAL	0	0.023	0.004	14.435	-0.715	-0.715	0.000	0.000	0.000	0.000
217	A	229	GLY	0	0.018	0.013	12.995	-0.343	-0.343	0.000	0.000	0.000	0.000
218	A	230	ASN	0	0.022	0.003	9.250	-4.104	-4.104	0.000	0.000	0.000	0.000
219	A	231	ALA	0	-0.003	0.013	10.466	-1.501	-1.501	0.000	0.000	0.000	0.000
220	A	232	GLY	0	0.049	0.012	13.138	0.032	0.032	0.000	0.000	0.000	0.000
221	A	233	ALA	0	0.027	0.002	7.655	-0.381	-0.381	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.003	-0.004	9.141	-1.731	-1.731	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.036	0.028	10.019	-0.092	-0.092	0.000	0.000	0.000	0.000
224	A	236	CYS	0	-0.028	0.001	10.868	1.715	1.715	0.000	0.000	0.000	0.000
225	A	237	SER	0	-0.042	-0.036	7.896	-1.547	-1.547	0.000	0.000	0.000	0.000
226	A	238	ASP	-1	-0.817	-0.904	9.383	-26.022	-26.022	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.047	-0.020	7.243	1.926	1.926	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.007	0.008	11.106	2.198	2.198	0.000	0.000	0.000	0.000
229	A	241	SER	0	-0.004	-0.012	13.741	1.785	1.785	0.000	0.000	0.000	0.000
230	A	242	GLY	0	-0.026	-0.011	15.445	1.049	1.049	0.000	0.000	0.000	0.000
231	A	243	ILE	0	-0.022	-0.001	15.931	0.895	0.895	0.000	0.000	0.000	0.000
232	A	244	SER	0	0.038	0.010	18.241	-0.909	-0.909	0.000	0.000	0.000	0.000
233	A	245	GLY	0	0.005	0.004	21.011	0.533	0.533	0.000	0.000	0.000	0.000
234	A	246	GLU	-1	-0.943	-0.955	20.168	-13.416	-13.416	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.030	-0.022	21.613	-0.441	-0.441	0.000	0.000	0.000	0.000
236	A	248	LEU	0	0.010	0.009	16.310	0.202	0.202	0.000	0.000	0.000	0.000
237	A	249	TYR	0	-0.027	-0.055	20.487	-0.267	-0.267	0.000	0.000	0.000	0.000
238	A	250	VAL	0	-0.040	-0.013	17.229	-0.397	-0.397	0.000	0.000	0.000	0.000
239	A	251	ASP	-1	-0.720	-0.863	20.403	-12.179	-12.179	0.000	0.000	0.000	0.000
240	A	252	GLY	0	0.016	0.004	22.401	0.543	0.543	0.000	0.000	0.000	0.000
241	A	253	GLY	0	0.042	0.022	23.885	0.231	0.231	0.000	0.000	0.000	0.000
242	A	254	PHE	0	-0.013	0.005	25.954	0.444	0.444	0.000	0.000	0.000	0.000
243	A	255	ASN	0	0.002	-0.005	25.428	0.612	0.612	0.000	0.000	0.000	0.000
244	A	256	THR	0	-0.048	-0.025	27.550	0.351	0.351	0.000	0.000	0.000	0.000
245	A	257	THR	0	-0.076	-0.033	30.347	0.377	0.377	0.000	0.000	0.000	0.000
246	A	258	ALA	0	-0.001	-0.013	33.150	0.014	0.014	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.060	-0.037	36.678	0.252	0.252	0.000	0.000	0.000	0.000
248	A	260	GLY	-1	-0.902	-0.938	35.891	-8.561	-8.561	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)