FMO DATABASE

FMODB ID: 5YQNZ

Calculation Name: 4TRJ-A-Xray547

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

Target Type: SINGLE PROTEIN

Ligand Name: nicotinamide-adenine-dinucleotide | (3s)-n-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Ligand 3-letter code: NAD | 665

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4TRJ

Chain ID: A

ChEMBL ID: CHEMBL1849

UniProt ID: P9WGR1

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3378763.417199
FMO2-HF: Nuclear repulsion	3278795.508328
FMO2-HF: Total energy	-99967.908871
FMO2-MP2: Total energy	-100258.125826

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:THR)

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

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.
-151.933	-151.607	19.787	-11.893	-8.221	-0.129

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.774 / q_NPA : 0.879

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	0.000	-0.016	3.876	-0.996	0.595	-0.015	-0.812	-0.763	0.001
5	A	6	ASP	-1	-0.819	-0.914	1.839	-132.114	-133.768	19.805	-10.938	-7.213	-0.129
6	A	7	GLY	0	-0.021	0.001	3.942	6.562	6.805	-0.001	-0.109	-0.134	-0.001
32	A	33	GLY	0	0.024	0.005	3.763	-7.742	-7.680	-0.001	-0.033	-0.029	0.000
33	A	34	ALA	0	0.012	0.020	4.823	0.275	0.359	-0.001	-0.001	-0.082	0.000
4	A	5	LEU	0	-0.045	-0.028	5.944	5.060	5.060	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.827	0.918	6.583	35.447	35.447	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.891	0.951	9.304	22.091	22.091	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.010	-0.013	10.754	1.420	1.420	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.023	0.019	14.086	0.174	0.174	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.020	-0.024	15.840	0.169	0.169	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.006	-0.006	18.683	0.651	0.651	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.029	0.003	22.342	-0.267	-0.267	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.045	-0.023	19.339	0.180	0.180	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.013	-0.012	23.979	0.360	0.360	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.044	-0.013	26.354	0.409	0.409	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.805	-0.911	23.483	-12.511	-12.511	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.011	-0.010	23.657	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.012	0.013	24.266	0.199	0.199	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.089	0.029	21.514	-0.660	-0.660	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.022	0.016	20.412	-0.825	-0.825	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.005	0.003	18.956	-0.938	-0.938	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.032	0.011	17.897	-1.725	-1.725	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.006	0.001	15.952	-1.202	-1.202	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.018	0.007	14.405	-1.588	-1.588	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.835	0.897	13.263	17.828	17.828	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.028	-0.015	12.096	-1.963	-1.963	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.056	0.009	10.315	-3.006	-3.006	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.005	-0.004	8.520	-3.441	-3.441	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.883	-0.932	7.604	-28.596	-28.596	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.051	-0.013	6.226	-8.416	-8.416	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.019	-0.006	7.904	2.966	2.966	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.042	-0.019	10.383	1.402	1.402	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.015	0.014	13.726	0.628	0.628	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.013	-0.005	16.866	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.015	-0.003	19.849	0.484	0.484	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.006	-0.004	23.402	-0.134	-0.134	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.034	0.020	26.338	0.208	0.208	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.838	-0.925	30.060	-9.131	-9.131	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.927	0.970	31.473	9.169	9.169	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.050	0.015	27.033	-0.267	-0.267	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.985	0.988	28.111	9.046	9.046	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.063	-0.019	29.153	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.034	0.020	24.331	-0.331	-0.331	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.001	0.012	22.056	-0.460	-0.460	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.960	0.997	24.057	10.550	10.550	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.051	-0.029	23.110	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.001	-0.029	20.061	-0.580	-0.580	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.878	-0.932	19.456	-14.356	-14.356	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.808	0.899	20.113	12.786	12.786	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.020	0.011	15.473	-0.293	-0.293	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.024	-0.004	11.772	0.440	0.440	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.002	-0.001	11.002	-0.558	-0.558	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.936	0.966	13.146	18.682	18.682	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.047	0.018	14.642	-1.295	-1.295	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.007	0.009	16.679	0.968	0.968	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.000	0.015	19.850	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.007	-0.006	22.447	0.581	0.581	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.908	-0.964	24.930	-10.009	-10.009	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.010	-0.018	26.007	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.830	-0.912	28.881	-9.406	-9.406	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.041	-0.025	29.110	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.031	-0.047	31.892	0.188	0.188	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.018	0.020	34.171	0.392	0.392	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.883	-0.955	33.845	-9.236	-9.236	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.911	-0.942	34.462	-8.564	-8.564	0.000	0.000	0.000	0.000
69	A	70	HIS	0	-0.018	0.018	30.746	-0.366	-0.366	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.010	0.003	29.314	-0.502	-0.502	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.017	-0.007	29.790	-0.328	-0.328	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.041	-0.037	30.562	-0.264	-0.264	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.025	0.001	24.399	-0.332	-0.332	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.048	0.022	24.827	-0.494	-0.494	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.015	0.020	24.690	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.878	0.912	25.381	10.889	10.889	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.002	-0.006	19.751	-0.486	-0.486	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.025	-0.032	20.622	-0.825	-0.825	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.986	-0.989	21.711	-12.181	-12.181	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.044	-0.020	19.983	-0.405	-0.405	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.063	-0.026	16.309	-0.904	-0.904	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.004	0.023	17.262	-0.770	-0.770	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.037	-0.005	19.578	-0.397	-0.397	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.016	-0.002	21.145	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.089	-0.037	15.728	-1.512	-1.512	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.888	0.942	16.613	15.212	15.212	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.013	-0.012	15.719	-1.236	-1.236	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.777	-0.879	12.391	-23.099	-23.099	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.002	-0.003	14.607	0.188	0.188	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.011	-0.008	15.537	0.339	0.339	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.030	0.019	16.936	0.148	0.148	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.006	0.005	19.740	0.026	0.026	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.005	-0.022	22.264	0.146	0.146	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.013	0.001	24.313	0.239	0.239	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.017	-0.021	27.900	0.060	0.060	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.024	-0.023	31.239	0.023	0.023	0.000	0.000	0.000	0.000
97	A	98	MET	0	0.032	0.029	34.765	0.124	0.124	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.038	0.002	38.373	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.029	0.008	41.384	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.021	-0.022	43.280	0.027	0.027	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.018	0.003	42.831	0.108	0.108	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.073	-0.043	36.783	-0.230	-0.230	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.012	0.007	42.293	0.112	0.112	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.022	-0.016	43.823	0.028	0.028	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.050	-0.008	46.869	0.262	0.262	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.022	0.010	47.720	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.008	-0.001	44.088	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.018	-0.020	48.385	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.877	-0.921	50.743	-6.072	-6.072	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.008	-0.004	46.010	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.002	0.002	47.573	0.044	0.044	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.041	0.004	44.521	-0.190	-0.190	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.003	0.001	45.344	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.809	-0.881	43.381	-7.360	-7.360	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.024	0.000	41.692	-0.269	-0.269	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.038	-0.005	40.775	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.954	0.986	38.408	8.015	8.015	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.039	0.006	37.374	-0.272	-0.272	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.014	0.004	36.043	-0.348	-0.348	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.006	0.021	34.968	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.004	-0.012	32.309	-0.321	-0.321	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.003	0.012	31.619	-0.513	-0.513	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.002	0.010	31.465	-0.266	-0.266	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.014	0.010	31.877	-0.248	-0.248	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.028	-0.005	30.050	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.010	-0.011	24.411	-0.392	-0.392	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.026	0.002	27.848	-0.307	-0.307	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.067	-0.026	30.065	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.005	-0.010	23.316	0.017	0.017	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.027	0.016	25.335	-0.336	-0.336	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.934	0.965	26.408	9.173	9.173	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.013	-0.001	27.205	0.062	0.062	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.002	-0.008	21.809	-0.217	-0.217	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.013	0.013	22.984	-0.457	-0.457	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.004	0.009	23.792	-0.315	-0.315	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.039	-0.006	21.235	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.031	0.002	18.250	-0.584	-0.584	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.021	-0.029	14.882	1.788	1.788	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.002	-0.004	18.478	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.007	0.004	16.796	-0.951	-0.951	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.026	0.022	15.836	-0.941	-0.941	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.097	-0.065	16.400	1.333	1.333	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.012	-0.002	17.909	-0.454	-0.454	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.016	0.009	17.878	0.270	0.270	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.019	0.000	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.042	-0.001	22.724	-0.257	-0.257	0.000	0.000	0.000	0.000
147	A	148	ASP	0	-0.047	-0.073	25.275	0.673	0.673	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.008	-0.012	28.171	-0.267	-0.267	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.786	-0.862	30.941	-9.270	-9.270	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.004	0.012	33.142	0.265	0.265	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.098	-0.074	35.927	0.354	0.354	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.888	0.935	36.061	8.976	8.976	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.009	0.013	39.678	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	155	MET	0	0.005	0.004	36.415	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.038	0.011	42.036	0.031	0.031	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.047	0.046	41.773	-0.217	-0.217	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.033	0.001	33.159	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.008	0.007	39.812	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	160	TRP	0	0.050	0.006	41.472	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.040	0.002	33.051	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.034	0.003	36.364	-0.316	-0.316	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.020	0.014	37.538	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.013	0.001	35.918	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.878	0.937	29.209	10.552	10.552	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.023	-0.004	33.636	-0.156	-0.156	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.046	-0.016	35.892	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.000	-0.002	28.316	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.806	-0.880	30.918	-10.324	-10.324	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.033	-0.026	32.080	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.021	-0.003	30.514	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.020	0.026	26.669	-0.412	-0.412	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.959	0.984	28.939	9.432	9.432	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.043	-0.020	31.240	0.097	0.097	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.011	-0.001	26.526	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.015	0.016	26.715	-0.272	-0.272	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.908	0.956	27.781	9.147	9.147	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.851	-0.906	29.437	-9.758	-9.758	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.037	0.006	24.031	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.048	0.034	24.985	-0.365	-0.365	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.757	0.863	26.500	9.806	9.806	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.016	-0.006	23.523	0.193	0.193	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.010	0.005	22.592	-0.585	-0.585	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.067	-0.023	20.001	-0.794	-0.794	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.795	0.897	15.216	19.559	19.559	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.012	0.002	21.672	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.020	-0.022	21.099	0.841	0.841	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.009	0.008	23.583	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.011	0.004	20.413	-0.261	-0.261	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.023	-0.003	23.764	0.309	0.309	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.016	-0.013	25.252	-0.244	-0.244	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.064	0.035	26.669	0.493	0.493	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.026	-0.005	28.518	-0.287	-0.287	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.013	0.008	24.946	-0.162	-0.162	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.824	0.866	28.532	9.485	9.485	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.010	-0.011	27.689	0.024	0.024	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.035	0.010	29.957	0.352	0.352	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.000	-0.001	32.205	0.329	0.329	0.000	0.000	0.000	0.000
198	A	199	MET	0	0.030	0.021	32.237	0.321	0.321	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.031	-0.021	33.061	0.272	0.272	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.019	-0.006	35.703	0.257	0.257	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.025	-0.020	36.472	0.247	0.247	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.009	-0.003	37.109	0.212	0.212	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.043	-0.010	39.762	0.173	0.173	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.060	0.033	41.803	0.167	0.167	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.071	-0.033	40.954	0.137	0.137	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.035	-0.021	39.831	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.046	0.014	43.829	0.086	0.086	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.887	-0.947	45.268	-7.168	-7.168	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.876	-0.948	45.791	-6.710	-6.710	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.031	-0.019	42.675	-0.115	-0.115	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.027	0.019	41.268	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.005	-0.003	41.346	-0.178	-0.178	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.000	-0.014	42.703	-0.178	-0.178	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.019	-0.004	36.634	-0.195	-0.195	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.007	0.004	37.782	-0.345	-0.345	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.030	0.022	38.552	-0.116	-0.116	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.043	-0.011	36.100	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.813	-0.894	33.596	-9.588	-9.588	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.948	-0.974	34.566	-8.228	-8.228	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.043	0.018	36.573	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	222	TRP	0	-0.105	-0.072	30.152	0.035	0.035	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.895	-0.954	31.420	-10.079	-10.079	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.010	-0.007	32.930	0.040	0.040	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.905	0.975	35.084	8.993	8.993	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.038	0.000	29.612	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.025	-0.011	29.874	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.095	-0.040	24.051	-0.134	-0.134	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.037	0.039	27.204	-0.280	-0.280	0.000	0.000	0.000	0.000
229	A	230	TRP	0	-0.084	-0.076	25.075	-0.614	-0.614	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.035	0.015	24.723	0.645	0.645	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.032	0.026	26.318	-0.425	-0.425	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.931	0.963	27.300	10.139	10.139	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.834	-0.898	20.836	-15.589	-15.589	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.041	0.020	21.829	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.043	-0.039	15.999	-1.036	-1.036	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.000	0.001	17.410	-1.181	-1.181	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.036	0.036	19.134	-0.466	-0.466	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.004	0.005	16.433	-0.385	-0.385	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.979	0.985	13.080	19.373	19.373	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.014	-0.006	15.416	-0.759	-0.759	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.012	-0.002	16.383	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.040	-0.022	11.738	-0.822	-0.822	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.020	0.011	12.810	-1.396	-1.396	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.008	0.012	14.792	-0.206	-0.206	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.038	0.002	12.966	0.274	0.274	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.031	-0.016	10.757	-1.307	-1.307	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.818	-0.899	10.163	-26.319	-26.319	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.015	-0.013	9.049	2.621	2.621	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.014	0.000	14.254	1.269	1.269	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.015	0.013	16.723	0.566	0.566	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.005	-0.011	18.576	0.585	0.585	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.012	0.014	21.294	0.479	0.479	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.040	0.005	22.318	-0.626	-0.626	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.025	-0.010	24.949	0.473	0.473	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.872	-0.924	25.429	-11.445	-11.445	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.038	-0.036	26.078	-0.316	-0.316	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.010	0.007	21.390	0.118	0.118	0.000	0.000	0.000	0.000
258	A	259	TYR	0	-0.010	-0.017	24.475	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.003	0.011	22.457	-0.198	-0.198	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.777	-0.914	24.172	-11.039	-11.039	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.042	0.027	25.889	0.405	0.405	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.044	0.019	27.173	0.189	0.189	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.048	0.043	29.241	0.357	0.357	0.000	0.000	0.000	0.000
264	A	265	HIS	1	0.825	0.914	29.345	10.850	10.850	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.113	-0.065	30.736	0.166	0.166	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.003	0.008	33.438	0.372	0.372	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.045	-0.022	36.487	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	269	LEU	-1	-0.900	-0.952	39.101	-8.158	-8.158	0.000	0.000	0.000	0.000

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