FMO DATABASE

FMODB ID: 2MM2R

Calculation Name: 2O2S-B-Xray547

Preferred Name: Enoyl-acyl carrier reductase

Target Type: SINGLE PROTEIN

Ligand Name: nicotinamide-adenine-dinucleotide | triclosan

Ligand 3-letter code: NAD | TCL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O2S

Chain ID: B

ChEMBL ID: CHEMBL1250368

UniProt ID: Q6UCJ9

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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4035586.267469
FMO2-HF: Nuclear repulsion	3924206.785399
FMO2-HF: Total energy	-111379.48207
FMO2-MP2: Total energy	-111709.680276

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:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-108.322	-98.952	13.656	-11.318	-11.709	-0.11

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.887

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	ILE	0	0.081	0.037	3.169	9.939	11.595	-0.003	-0.671	-0.982	0.001
4	A	6	ASP	-1	-0.832	-0.899	1.972	-136.862	-131.373	12.735	-9.531	-8.694	-0.122
5	A	7	LEU	0	-0.001	0.015	3.506	7.606	7.945	0.016	-0.139	-0.215	-0.001
6	A	8	ARG	1	0.857	0.908	2.885	57.016	58.902	0.908	-0.977	-1.818	0.012
7	A	9	GLY	0	-0.033	-0.009	7.991	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.014	0.002	9.010	3.344	3.344	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.019	-0.014	12.460	0.099	0.099	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.009	0.004	14.470	0.467	0.467	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.013	0.005	16.397	0.704	0.704	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.001	-0.012	17.901	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.018	0.024	20.802	0.543	0.543	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.022	-0.018	24.539	0.018	0.018	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.012	0.000	21.660	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.006	0.005	25.128	0.260	0.260	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.903	-0.961	26.638	-10.840	-10.840	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.008	-0.039	23.865	-0.237	-0.237	0.000	0.000	0.000	0.000
19	A	21	HIS	0	0.033	0.020	24.080	0.060	0.060	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.011	0.007	25.551	0.185	0.185	0.000	0.000	0.000	0.000
21	A	23	TYR	0	0.025	-0.021	21.771	-0.548	-0.548	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.046	0.027	20.400	-0.772	-0.772	0.000	0.000	0.000	0.000
23	A	25	TRP	0	-0.001	0.010	19.727	-0.595	-0.595	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.029	0.020	17.851	-0.767	-0.767	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.000	-0.009	15.829	-1.238	-1.238	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.001	-0.002	14.785	-1.397	-1.397	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.894	0.950	14.696	15.880	15.880	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.034	-0.028	11.652	-2.863	-2.863	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.018	-0.013	10.078	-2.826	-2.826	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.021	0.009	10.191	-2.272	-2.272	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.019	-0.010	9.204	-0.683	-0.683	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.035	-0.006	6.022	-3.930	-3.930	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.011	-0.019	6.113	-5.761	-5.761	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.011	0.010	8.509	1.293	1.293	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.904	0.950	11.043	19.406	19.406	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.002	-0.004	13.924	0.059	0.059	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.022	0.034	16.507	0.695	0.695	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.016	-0.014	19.912	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.049	0.023	22.632	0.461	0.461	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.038	-0.036	25.831	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.016	-0.015	28.370	0.298	0.298	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.032	0.009	31.933	0.032	0.032	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.035	-0.010	34.473	0.034	0.034	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.039	-0.019	31.777	0.162	0.162	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.051	0.039	29.737	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.042	0.021	31.741	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.058	-0.052	33.752	0.088	0.088	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.030	0.037	23.874	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.076	0.035	28.250	-0.489	-0.489	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.946	0.979	29.935	8.591	8.591	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.049	-0.015	29.300	0.155	0.155	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.013	0.021	23.801	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	55	GLN	0	0.016	-0.009	27.185	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.088	-0.058	29.474	0.160	0.160	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.083	0.050	27.428	0.201	0.201	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.838	0.917	28.004	9.560	9.560	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.014	-0.011	24.712	0.075	0.075	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.776	-0.885	23.533	-13.357	-13.357	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.860	-0.893	23.098	-13.010	-13.010	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.853	-0.898	21.685	-13.419	-13.419	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.789	0.867	19.463	13.532	13.532	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.808	0.887	18.093	12.890	12.890	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.003	0.011	12.296	-0.368	-0.368	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.021	-0.024	11.146	1.049	1.049	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.868	-0.904	12.119	-22.730	-22.730	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.023	-0.007	14.085	0.989	0.989	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.059	-0.046	14.092	1.124	1.124	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.011	-0.017	16.949	0.080	0.080	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.018	-0.002	15.001	-0.472	-0.472	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.892	-0.927	16.970	-14.030	-14.030	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.027	-0.024	17.465	-0.740	-0.740	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.016	-0.003	18.265	0.596	0.596	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.033	0.009	20.220	0.293	0.293	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.031	-0.027	22.936	-0.459	-0.459	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.057	-0.056	23.907	0.339	0.339	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.029	-0.014	27.860	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.017	0.003	27.916	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.819	-0.912	30.789	-8.900	-8.900	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.007	-0.009	30.560	0.026	0.026	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.004	0.009	32.647	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.024	-0.019	35.678	0.282	0.282	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.768	-0.851	35.143	-9.282	-9.282	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.819	0.898	35.440	7.615	7.615	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.049	0.011	38.007	0.176	0.176	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.973	-0.988	40.666	-7.398	-7.398	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.812	-0.894	39.956	-7.804	-7.804	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.044	-0.010	39.705	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.000	0.001	42.429	0.159	0.159	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.013	-0.014	45.250	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.877	-0.947	46.700	-6.893	-6.893	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.056	-0.036	40.853	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.913	0.965	42.919	7.016	7.016	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.844	-0.913	44.427	-6.567	-6.567	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.070	-0.026	43.036	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.989	0.968	43.410	6.463	6.463	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.902	0.961	39.278	7.879	7.879	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.016	-0.029	37.231	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.000	0.002	39.650	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.006	0.000	40.078	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.065	-0.024	34.652	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.848	-0.921	36.410	-8.570	-8.570	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.013	-0.019	34.716	-0.275	-0.275	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.034	0.002	32.825	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.052	-0.049	33.308	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.001	-0.005	29.729	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.934	0.974	30.599	8.552	8.552	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.851	-0.901	32.125	-8.903	-8.903	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.001	0.006	27.169	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.007	0.014	27.018	-0.361	-0.361	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.019	-0.009	27.591	-0.257	-0.257	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.857	0.943	29.137	9.527	9.527	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.032	0.022	22.824	-0.247	-0.247	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.891	0.948	24.519	12.273	12.273	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.082	-0.048	25.878	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.842	-0.889	25.607	-11.499	-11.499	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.068	-0.033	20.175	-0.618	-0.618	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.019	0.022	20.784	-0.860	-0.860	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.019	-0.017	20.445	1.100	1.100	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.036	-0.005	18.237	-0.578	-0.578	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.778	-0.885	14.187	-20.706	-20.706	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.016	-0.002	11.677	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.012	0.014	16.308	0.649	0.649	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.009	-0.006	17.613	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	126	HIS	1	0.822	0.907	20.476	12.097	12.097	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.013	-0.021	22.565	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.022	-0.010	24.613	0.249	0.249	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.001	-0.017	28.398	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.021	-0.005	31.700	0.157	0.157	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.113	0.047	35.332	0.125	0.125	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.055	-0.029	38.416	0.067	0.067	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.757	-0.841	41.425	-6.775	-6.775	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.002	0.009	37.319	0.103	0.103	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.003	-0.001	40.627	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.848	0.931	43.128	6.620	6.620	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.070	0.034	44.437	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.028	0.000	43.061	0.077	0.077	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.004	-0.009	45.949	0.043	0.043	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.878	-0.924	48.637	-6.258	-6.258	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.070	-0.018	43.976	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.042	-0.061	47.097	0.090	0.090	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.991	0.975	46.433	6.311	6.311	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.992	0.997	45.871	6.589	6.589	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.037	0.022	43.587	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.031	0.017	41.860	-0.233	-0.233	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.011	-0.012	40.936	-0.195	-0.195	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.005	0.010	40.346	-0.186	-0.186	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.032	0.016	37.614	-0.250	-0.250	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.010	-0.004	36.203	-0.391	-0.391	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.016	0.010	35.769	-0.326	-0.326	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.020	-0.010	34.711	-0.277	-0.277	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.061	-0.025	31.919	-0.408	-0.408	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.002	0.010	31.169	-0.345	-0.345	0.000	0.000	0.000	0.000
153	A	155	TYR	0	0.045	0.022	31.558	-0.338	-0.338	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.035	0.000	31.077	-0.306	-0.306	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.050	-0.034	23.556	-0.325	-0.325	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.047	0.026	28.139	-0.311	-0.311	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.010	-0.027	30.314	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.008	-0.010	25.608	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.036	0.011	23.676	-0.351	-0.351	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.049	-0.017	27.048	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	163	HIS	0	-0.039	-0.034	29.616	0.259	0.259	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.033	-0.008	23.484	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.024	0.032	24.612	-0.441	-0.441	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.065	-0.044	25.072	-0.292	-0.292	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.060	-0.013	23.900	0.109	0.109	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.031	0.000	20.496	-0.804	-0.804	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.043	-0.030	16.593	1.511	1.511	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.908	-0.948	19.117	-14.696	-14.696	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.046	-0.019	16.343	-0.970	-0.970	0.000	0.000	0.000	0.000
170	A	172	GLY	0	-0.014	0.003	15.684	-1.305	-1.305	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.074	-0.044	15.226	0.326	0.326	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.050	0.021	17.702	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.021	-0.003	17.894	0.107	0.107	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.024	0.027	20.368	0.368	0.368	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.023	0.015	21.649	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.021	-0.054	24.970	0.706	0.706	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.007	-0.004	27.461	-0.215	-0.215	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.071	0.037	30.001	0.194	0.194	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.040	-0.016	32.000	0.223	0.223	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.042	-0.010	32.190	0.287	0.287	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.867	-0.899	31.033	-9.986	-9.986	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.854	0.912	32.731	9.652	9.652	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.002	0.000	37.060	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.034	0.023	35.336	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.009	-0.015	38.789	0.043	0.043	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.018	0.005	40.496	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.022	-0.007	32.337	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.037	0.023	38.578	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.021	-0.001	39.974	-0.208	-0.208	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.019	-0.024	40.813	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.029	-0.002	33.745	-0.156	-0.156	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.037	0.023	35.561	-0.243	-0.243	0.000	0.000	0.000	0.000
193	A	195	SER	0	0.027	0.008	36.036	-0.203	-0.203	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.005	0.006	35.335	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.848	0.924	28.990	10.397	10.397	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.057	0.023	32.042	-0.263	-0.263	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.044	-0.015	33.873	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.015	0.017	27.990	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.782	-0.839	28.245	-11.256	-11.256	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.032	-0.014	29.763	-0.171	-0.171	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.887	-0.936	31.054	-9.672	-9.672	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.053	-0.046	24.808	-0.388	-0.388	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.932	0.967	26.844	10.095	10.095	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.021	-0.004	28.755	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.012	-0.004	27.159	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.024	0.000	24.853	-0.305	-0.305	0.000	0.000	0.000	0.000
207	A	209	TRP	0	-0.006	0.004	25.735	-0.368	-0.368	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.926	-0.973	28.255	-9.959	-9.959	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.011	-0.019	24.918	0.038	0.038	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.041	0.038	23.781	-0.395	-0.395	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.085	-0.051	24.842	0.149	0.149	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.876	0.950	27.743	10.283	10.283	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.007	-0.016	23.873	0.405	0.405	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.075	0.055	21.827	-0.566	-0.566	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.065	-0.029	20.209	-0.876	-0.876	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.798	0.902	14.154	20.729	20.729	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.006	0.000	20.313	-0.283	-0.283	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.007	-0.017	18.752	0.759	0.759	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.007	-0.004	21.938	0.105	0.105	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.004	0.016	18.158	-0.365	-0.365	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.014	-0.002	22.727	0.505	0.505	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.027	0.012	24.056	-0.243	-0.243	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.033	0.002	25.310	0.569	0.569	0.000	0.000	0.000	0.000
224	A	226	PRO	0	-0.069	-0.019	27.362	-0.203	-0.203	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.086	0.044	24.291	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.852	0.906	28.223	9.113	9.113	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.046	0.031	27.830	0.080	0.080	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.884	0.936	29.537	10.620	10.620	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.014	0.002	31.039	0.321	0.321	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.019	0.006	31.263	0.261	0.261	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.022	-0.032	33.204	0.264	0.264	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.026	-0.009	35.555	0.270	0.270	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.016	0.018	34.544	0.240	0.240	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.033	0.003	38.661	0.059	0.059	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.804	0.876	42.277	6.731	6.731	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.002	-0.009	38.863	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	239	GLY	0	-0.022	0.001	40.164	-0.139	-0.139	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.837	-0.901	42.696	-6.666	-6.666	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.837	0.935	39.814	7.793	7.793	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.048	-0.025	38.041	0.065	0.065	0.000	0.000	0.000	0.000
241	A	243	PHE	0	0.017	-0.012	34.992	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.005	0.002	31.371	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.770	-0.844	34.732	-8.785	-8.785	0.000	0.000	0.000	0.000
244	A	246	TYR	0	0.037	0.009	36.560	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.013	0.005	34.200	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.005	-0.005	31.002	-0.197	-0.197	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.852	-0.915	33.318	-8.577	-8.577	0.000	0.000	0.000	0.000
248	A	250	TYR	0	0.000	-0.001	35.491	0.040	0.040	0.000	0.000	0.000	0.000
249	A	251	SER	0	0.008	-0.006	29.994	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	252	TYR	0	0.006	0.000	30.515	0.042	0.042	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.043	-0.028	32.774	-0.144	-0.144	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.032	-0.032	35.030	0.229	0.229	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.001	0.008	29.634	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.026	-0.013	28.980	0.038	0.038	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.054	-0.012	23.989	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.928	0.970	28.280	9.134	9.134	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.778	0.863	21.454	13.789	13.789	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.895	-0.950	26.666	-10.781	-10.781	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.066	-0.011	23.426	-0.459	-0.459	0.000	0.000	0.000	0.000
260	A	262	HIS	0	0.053	0.024	20.929	0.064	0.064	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.009	-0.010	20.599	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.856	-0.951	16.719	-18.044	-18.044	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.802	-0.855	16.490	-16.248	-16.248	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.007	-0.014	17.560	-0.613	-0.613	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.012	0.008	16.149	-0.431	-0.431	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.058	0.026	12.615	-1.182	-1.182	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.022	-0.008	12.965	-1.264	-1.264	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.003	-0.011	15.373	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.000	0.004	8.400	-0.721	-0.721	0.000	0.000	0.000	0.000
270	A	272	PHE	0	0.007	0.001	10.990	-1.337	-1.337	0.000	0.000	0.000	0.000
271	A	273	LEU	0	0.012	0.014	11.985	-0.558	-0.558	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.000	0.010	12.960	0.796	0.796	0.000	0.000	0.000	0.000
273	A	275	SER	0	-0.034	-0.015	8.287	-1.873	-1.873	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.013	-0.018	7.616	1.824	1.824	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.037	-0.017	7.599	1.897	1.897	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.003	0.016	10.776	2.107	2.107	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.951	0.976	9.141	28.279	28.279	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.001	-0.001	14.864	1.008	1.008	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.035	-0.005	17.011	0.996	0.996	0.000	0.000	0.000	0.000
280	A	282	SER	0	0.058	0.023	18.890	-0.631	-0.631	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.025	0.010	21.773	0.387	0.387	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.037	-0.017	21.541	0.521	0.521	0.000	0.000	0.000	0.000
283	A	285	THR	0	-0.034	-0.022	23.281	-0.403	-0.403	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.015	-0.011	18.241	0.127	0.127	0.000	0.000	0.000	0.000
285	A	287	TYR	0	-0.056	-0.065	22.551	0.100	0.100	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.029	-0.017	19.908	-0.545	-0.545	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.756	-0.893	22.776	-11.578	-11.578	0.000	0.000	0.000	0.000
288	A	290	ASN	0	0.015	0.017	24.787	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.062	0.025	26.219	0.177	0.177	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.024	-0.012	27.610	0.356	0.356	0.000	0.000	0.000	0.000
291	A	293	HIS	0	-0.028	-0.015	27.364	0.181	0.181	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.013	0.007	30.002	0.277	0.277	0.000	0.000	0.000	0.000
293	A	295	MET	0	-0.036	0.000	31.871	0.200	0.200	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.014	-0.010	35.036	0.051	0.051	0.000	0.000	0.000	0.000
295	A	297	GLN	0	-0.075	-0.045	38.315	0.343	0.343	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.010	0.010	38.599	-0.196	-0.196	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.006	-0.022	37.555	0.163	0.163	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.822	-0.888	40.052	-7.958	-7.958	0.000	0.000	0.000	0.000
299	A	301	SER	0	-0.022	-0.007	41.895	0.188	0.188	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.989	0.972	44.600	6.832	6.832	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.052	-0.019	47.766	0.097	0.097	0.000	0.000	0.000	0.000
302	A	304	MET	0	-0.035	-0.014	45.037	0.046	0.046	0.000	0.000	0.000	0.000
303	A	305	PRO	0	-0.042	-0.017	47.897	0.052	0.052	0.000	0.000	0.000	0.000
304	A	306	PRO	-1	-0.924	-0.947	45.360	-7.125	-7.125	0.000	0.000	0.000	0.000

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