FMO DATABASE

FMODB ID: 7K3JK

Calculation Name: 1FM9-A-Xray547

Preferred Name: Nuclear receptor coactivator 1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid | (9cis)-retinoic acid

Ligand 3-letter code: 570 | 9CR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FM9

Chain ID: A

ChEMBL ID: CHEMBL1615387

UniProt ID: Q15788

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2915438.6103
FMO2-HF: Nuclear repulsion	2823666.671101
FMO2-HF: Total energy	-91771.939199
FMO2-MP2: Total energy	-92037.013256

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:227:ASN)

Summations of interaction energy for fragment #1(A:227:ASN)

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.
-102.374	-96.617	6.435	-5.39	-6.801	-0.056

Interaction energy analysis for fragmet #1(A:227:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.883

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	229	ASP	-1	-0.799	-0.871	3.900	-34.234	-31.751	-0.006	-1.153	-1.324	-0.004
5	A	231	PRO	0	-0.032	-0.008	2.158	-1.268	-0.422	2.821	-1.263	-2.404	-0.005
6	A	232	VAL	0	0.107	0.041	4.137	3.945	4.193	0.001	-0.082	-0.166	0.000
7	A	233	GLU	-1	-0.858	-0.950	2.057	-70.913	-68.733	3.619	-2.892	-2.907	-0.047
4	A	230	MET	0	-0.002	0.006	5.497	-1.556	-1.556	0.000	0.000	0.000	0.000
8	A	234	ARG	1	0.919	0.945	5.118	45.174	45.174	0.000	0.000	0.000	0.000
9	A	235	ILE	0	-0.024	0.012	7.505	3.315	3.315	0.000	0.000	0.000	0.000
10	A	236	LEU	0	-0.006	-0.007	9.462	2.843	2.843	0.000	0.000	0.000	0.000
11	A	237	GLU	-1	-0.944	-0.986	8.511	-30.242	-30.242	0.000	0.000	0.000	0.000
12	A	238	ALA	0	-0.030	-0.004	11.525	1.701	1.701	0.000	0.000	0.000	0.000
13	A	239	GLU	-1	-0.817	-0.899	13.476	-16.544	-16.544	0.000	0.000	0.000	0.000
14	A	240	LEU	0	-0.074	-0.049	13.534	1.417	1.417	0.000	0.000	0.000	0.000
15	A	241	ALA	0	-0.011	0.008	15.492	0.933	0.933	0.000	0.000	0.000	0.000
16	A	242	VAL	0	-0.012	0.008	17.242	0.686	0.686	0.000	0.000	0.000	0.000
17	A	243	GLU	-1	-0.836	-0.897	19.284	-14.495	-14.495	0.000	0.000	0.000	0.000
18	A	244	PRO	0	-0.003	-0.034	22.025	0.228	0.228	0.000	0.000	0.000	0.000
19	A	245	LYS	1	0.889	0.967	17.269	16.170	16.170	0.000	0.000	0.000	0.000
20	A	246	THR	0	-0.034	-0.024	23.852	0.163	0.163	0.000	0.000	0.000	0.000
21	A	247	GLU	-1	-0.895	-0.943	27.197	-11.236	-11.236	0.000	0.000	0.000	0.000
22	A	248	THR	0	0.040	0.008	26.492	0.402	0.402	0.000	0.000	0.000	0.000
23	A	249	TYR	0	-0.078	-0.025	29.581	0.228	0.228	0.000	0.000	0.000	0.000
24	A	250	VAL	0	0.006	-0.011	31.422	0.228	0.228	0.000	0.000	0.000	0.000
25	A	251	GLU	-1	-0.811	-0.903	32.579	-9.664	-9.664	0.000	0.000	0.000	0.000
26	A	252	ALA	0	0.037	0.015	35.439	0.259	0.259	0.000	0.000	0.000	0.000
27	A	253	ASN	0	-0.073	-0.042	36.143	0.001	0.001	0.000	0.000	0.000	0.000
28	A	254	MET	0	-0.044	-0.014	38.025	0.068	0.068	0.000	0.000	0.000	0.000
29	A	255	GLY	0	0.027	0.009	39.373	0.212	0.212	0.000	0.000	0.000	0.000
30	A	256	LEU	0	-0.041	-0.012	39.870	-0.181	-0.181	0.000	0.000	0.000	0.000
31	A	257	ASN	0	0.033	0.024	39.489	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	258	PRO	0	0.009	0.002	38.154	0.200	0.200	0.000	0.000	0.000	0.000
33	A	259	SER	0	-0.028	-0.010	40.742	0.028	0.028	0.000	0.000	0.000	0.000
34	A	260	SER	0	-0.031	-0.019	42.628	0.201	0.201	0.000	0.000	0.000	0.000
35	A	261	PRO	0	0.014	0.014	41.059	0.181	0.181	0.000	0.000	0.000	0.000
36	A	262	ASN	0	-0.055	-0.034	44.329	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	263	ASP	-1	-0.710	-0.847	43.105	-7.450	-7.450	0.000	0.000	0.000	0.000
38	A	264	PRO	0	-0.020	-0.006	40.623	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	265	VAL	0	-0.001	0.004	39.134	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	266	THR	0	0.053	0.011	38.429	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	267	ASN	0	-0.071	-0.039	38.159	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	268	ILE	0	-0.020	-0.017	33.767	-0.314	-0.314	0.000	0.000	0.000	0.000
43	A	269	CYS	0	-0.059	-0.020	33.852	-0.355	-0.355	0.000	0.000	0.000	0.000
44	A	270	GLN	0	0.111	0.061	34.021	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	271	ALA	0	-0.061	-0.029	31.548	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	272	ALA	0	-0.028	-0.018	29.737	-0.475	-0.475	0.000	0.000	0.000	0.000
47	A	273	ASP	-1	-0.800	-0.916	29.216	-10.488	-10.488	0.000	0.000	0.000	0.000
48	A	274	LYS	1	0.850	0.917	28.737	10.262	10.262	0.000	0.000	0.000	0.000
49	A	275	GLN	0	-0.027	-0.040	24.276	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	276	LEU	0	0.033	0.052	24.815	-0.781	-0.781	0.000	0.000	0.000	0.000
51	A	277	PHE	0	0.001	0.004	24.856	-0.622	-0.622	0.000	0.000	0.000	0.000
52	A	278	THR	0	-0.076	-0.046	22.305	-0.648	-0.648	0.000	0.000	0.000	0.000
53	A	279	LEU	0	0.010	0.010	20.500	-0.995	-0.995	0.000	0.000	0.000	0.000
54	A	280	VAL	0	0.031	0.016	19.669	-0.977	-0.977	0.000	0.000	0.000	0.000
55	A	281	GLU	-1	-0.874	-0.916	17.711	-17.712	-17.712	0.000	0.000	0.000	0.000
56	A	282	TRP	0	-0.031	-0.048	15.694	-1.273	-1.273	0.000	0.000	0.000	0.000
57	A	283	ALA	0	0.037	0.017	14.966	-1.573	-1.573	0.000	0.000	0.000	0.000
58	A	284	LYS	1	0.938	0.971	14.056	15.128	15.128	0.000	0.000	0.000	0.000
59	A	285	ARG	1	0.816	0.904	11.903	18.590	18.590	0.000	0.000	0.000	0.000
60	A	286	ILE	0	0.027	0.033	10.267	-3.814	-3.814	0.000	0.000	0.000	0.000
61	A	287	PRO	0	-0.072	-0.042	5.908	0.072	0.072	0.000	0.000	0.000	0.000
62	A	288	HIS	1	0.831	0.869	5.882	43.014	43.014	0.000	0.000	0.000	0.000
63	A	289	PHE	0	0.047	0.045	9.756	1.896	1.896	0.000	0.000	0.000	0.000
64	A	290	SER	0	-0.022	-0.028	12.036	1.854	1.854	0.000	0.000	0.000	0.000
65	A	291	GLU	-1	-0.936	-0.951	8.693	-34.809	-34.809	0.000	0.000	0.000	0.000
66	A	292	LEU	0	0.009	0.030	12.960	0.798	0.798	0.000	0.000	0.000	0.000
67	A	293	PRO	0	0.030	0.018	15.788	0.233	0.233	0.000	0.000	0.000	0.000
68	A	294	LEU	0	0.014	0.008	19.334	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	295	ASP	-1	-0.867	-0.944	21.039	-12.420	-12.420	0.000	0.000	0.000	0.000
70	A	296	ASP	-1	-0.732	-0.836	19.790	-14.344	-14.344	0.000	0.000	0.000	0.000
71	A	297	GLN	0	-0.090	-0.046	16.549	0.164	0.164	0.000	0.000	0.000	0.000
72	A	298	VAL	0	0.005	-0.003	19.800	0.161	0.161	0.000	0.000	0.000	0.000
73	A	299	ILE	0	-0.012	-0.003	23.495	0.296	0.296	0.000	0.000	0.000	0.000
74	A	300	LEU	0	-0.030	-0.016	18.123	0.227	0.227	0.000	0.000	0.000	0.000
75	A	301	LEU	0	-0.038	-0.020	20.084	0.163	0.163	0.000	0.000	0.000	0.000
76	A	302	ARG	1	0.866	0.906	22.848	10.860	10.860	0.000	0.000	0.000	0.000
77	A	303	ALA	0	-0.041	-0.007	24.558	0.478	0.478	0.000	0.000	0.000	0.000
78	A	304	GLY	0	0.024	0.022	23.648	0.192	0.192	0.000	0.000	0.000	0.000
79	A	305	TRP	0	0.015	-0.008	24.312	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	306	ASN	0	0.014	0.018	25.306	-0.307	-0.307	0.000	0.000	0.000	0.000
81	A	307	GLU	-1	-0.807	-0.902	24.835	-12.194	-12.194	0.000	0.000	0.000	0.000
82	A	308	LEU	0	-0.018	0.005	19.588	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	309	LEU	0	0.028	0.031	22.802	-0.381	-0.381	0.000	0.000	0.000	0.000
84	A	310	ILE	0	0.000	0.000	25.494	0.132	0.132	0.000	0.000	0.000	0.000
85	A	311	ALA	0	0.004	0.008	22.602	0.174	0.174	0.000	0.000	0.000	0.000
86	A	312	SER	0	-0.018	-0.021	22.389	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	313	PHE	0	0.006	-0.008	23.587	0.058	0.058	0.000	0.000	0.000	0.000
88	A	314	SER	0	-0.024	-0.009	26.357	0.484	0.484	0.000	0.000	0.000	0.000
89	A	315	HIS	0	-0.011	-0.031	20.766	0.328	0.328	0.000	0.000	0.000	0.000
90	A	316	ARG	1	0.887	0.943	24.415	12.112	12.112	0.000	0.000	0.000	0.000
91	A	317	SER	0	0.006	-0.015	25.740	0.426	0.426	0.000	0.000	0.000	0.000
92	A	318	ILE	0	0.023	0.013	24.032	0.446	0.446	0.000	0.000	0.000	0.000
93	A	319	ALA	0	-0.026	-0.006	27.809	0.321	0.321	0.000	0.000	0.000	0.000
94	A	320	VAL	0	-0.031	0.003	29.456	0.311	0.311	0.000	0.000	0.000	0.000
95	A	321	LYS	1	0.903	0.944	32.873	7.794	7.794	0.000	0.000	0.000	0.000
96	A	322	ASP	-1	-0.860	-0.935	35.792	-7.871	-7.871	0.000	0.000	0.000	0.000
97	A	323	GLY	0	0.053	0.014	35.645	0.267	0.267	0.000	0.000	0.000	0.000
98	A	324	ILE	0	-0.004	0.004	31.127	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	325	LEU	0	0.004	0.022	29.470	0.215	0.215	0.000	0.000	0.000	0.000
100	A	326	LEU	0	0.013	0.017	29.867	-0.508	-0.508	0.000	0.000	0.000	0.000
101	A	327	ALA	0	-0.008	-0.007	27.333	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	328	THR	0	0.037	0.019	29.007	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	329	GLY	0	0.006	-0.002	31.229	0.246	0.246	0.000	0.000	0.000	0.000
104	A	330	LEU	0	-0.019	0.005	32.483	0.181	0.181	0.000	0.000	0.000	0.000
105	A	331	HIS	0	0.001	-0.004	34.467	-0.293	-0.293	0.000	0.000	0.000	0.000
106	A	332	VAL	0	0.021	0.019	35.673	0.308	0.308	0.000	0.000	0.000	0.000
107	A	333	HIS	0	0.043	0.010	37.168	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	334	ARG	1	0.834	0.897	39.438	7.839	7.839	0.000	0.000	0.000	0.000
109	A	335	ASN	0	0.005	-0.009	40.677	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	336	SER	0	0.014	0.025	41.941	0.129	0.129	0.000	0.000	0.000	0.000
111	A	337	ALA	0	0.036	0.022	39.825	0.072	0.072	0.000	0.000	0.000	0.000
112	A	338	HIS	0	-0.037	-0.028	41.927	0.059	0.059	0.000	0.000	0.000	0.000
113	A	339	SER	0	-0.063	-0.039	44.828	0.160	0.160	0.000	0.000	0.000	0.000
114	A	340	ALA	0	-0.014	-0.001	43.579	0.120	0.120	0.000	0.000	0.000	0.000
115	A	341	GLY	0	-0.001	0.011	45.249	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	342	VAL	0	0.008	0.013	40.181	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	343	GLY	0	0.055	0.014	40.669	-0.208	-0.208	0.000	0.000	0.000	0.000
118	A	344	ALA	0	-0.003	0.011	41.630	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	345	ILE	0	-0.001	-0.009	35.361	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	346	PHE	0	0.040	0.015	36.488	-0.277	-0.277	0.000	0.000	0.000	0.000
121	A	347	ASP	-1	-0.794	-0.906	36.375	-7.907	-7.907	0.000	0.000	0.000	0.000
122	A	348	ARG	1	0.787	0.858	34.339	8.872	8.872	0.000	0.000	0.000	0.000
123	A	349	VAL	0	0.031	0.025	31.203	-0.286	-0.286	0.000	0.000	0.000	0.000
124	A	350	LEU	0	-0.004	0.000	31.905	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	351	THR	0	-0.058	-0.031	33.206	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	352	GLU	-1	-0.827	-0.890	31.966	-9.349	-9.349	0.000	0.000	0.000	0.000
127	A	353	LEU	0	-0.031	-0.012	27.137	-0.412	-0.412	0.000	0.000	0.000	0.000
128	A	354	VAL	0	0.012	0.010	28.189	-0.217	-0.217	0.000	0.000	0.000	0.000
129	A	355	SER	0	-0.061	-0.045	28.891	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	356	LYS	1	0.911	0.972	28.156	9.357	9.357	0.000	0.000	0.000	0.000
131	A	357	MET	0	-0.004	-0.010	23.305	-0.286	-0.286	0.000	0.000	0.000	0.000
132	A	358	ARG	1	0.891	0.954	24.860	9.542	9.542	0.000	0.000	0.000	0.000
133	A	359	ASP	-1	-0.945	-0.978	27.337	-9.809	-9.809	0.000	0.000	0.000	0.000
134	A	360	MET	0	-0.087	-0.037	21.917	0.142	0.142	0.000	0.000	0.000	0.000
135	A	361	GLN	0	-0.015	-0.004	23.672	-0.345	-0.345	0.000	0.000	0.000	0.000
136	A	362	MET	0	-0.004	0.026	19.933	-0.484	-0.484	0.000	0.000	0.000	0.000
137	A	363	ASP	-1	-0.715	-0.804	15.182	-18.117	-18.117	0.000	0.000	0.000	0.000
138	A	364	LYS	1	0.861	0.898	15.872	15.209	15.209	0.000	0.000	0.000	0.000
139	A	365	THR	0	0.011	0.012	10.465	-0.901	-0.901	0.000	0.000	0.000	0.000
140	A	366	GLU	-1	-0.765	-0.846	13.163	-16.509	-16.509	0.000	0.000	0.000	0.000
141	A	367	LEU	0	-0.023	-0.004	15.764	0.118	0.118	0.000	0.000	0.000	0.000
142	A	368	GLY	0	0.065	0.032	14.409	0.311	0.311	0.000	0.000	0.000	0.000
143	A	369	CYS	0	-0.047	-0.018	12.068	-1.196	-1.196	0.000	0.000	0.000	0.000
144	A	370	LEU	0	-0.016	-0.010	14.225	0.393	0.393	0.000	0.000	0.000	0.000
145	A	371	ARG	1	0.818	0.903	17.277	17.022	17.022	0.000	0.000	0.000	0.000
146	A	372	ALA	0	0.030	0.006	13.264	0.368	0.368	0.000	0.000	0.000	0.000
147	A	373	ILE	0	-0.014	-0.005	15.281	0.191	0.191	0.000	0.000	0.000	0.000
148	A	374	VAL	0	-0.028	-0.014	17.380	0.652	0.652	0.000	0.000	0.000	0.000
149	A	375	LEU	0	-0.030	-0.007	15.318	0.484	0.484	0.000	0.000	0.000	0.000
150	A	376	PHE	0	-0.009	-0.006	11.929	0.187	0.187	0.000	0.000	0.000	0.000
151	A	377	ASN	0	0.061	0.017	17.620	0.143	0.143	0.000	0.000	0.000	0.000
152	A	378	PRO	0	0.029	0.021	20.491	0.311	0.311	0.000	0.000	0.000	0.000
153	A	379	ASP	-1	-0.951	-0.969	22.431	-12.062	-12.062	0.000	0.000	0.000	0.000
154	A	380	SER	0	-0.088	-0.049	23.242	0.654	0.654	0.000	0.000	0.000	0.000
155	A	381	LYS	1	0.881	0.911	25.787	9.787	9.787	0.000	0.000	0.000	0.000
156	A	382	GLY	0	0.006	0.000	27.903	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	383	LEU	0	-0.017	0.009	21.175	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	384	SER	0	-0.100	-0.077	21.744	0.253	0.253	0.000	0.000	0.000	0.000
159	A	385	ASN	0	-0.007	-0.014	18.778	0.720	0.720	0.000	0.000	0.000	0.000
160	A	386	PRO	0	0.036	0.010	19.977	-0.828	-0.828	0.000	0.000	0.000	0.000
161	A	387	ALA	0	-0.001	0.005	20.482	-0.409	-0.409	0.000	0.000	0.000	0.000
162	A	388	GLU	-1	-0.919	-0.956	14.847	-20.264	-20.264	0.000	0.000	0.000	0.000
163	A	389	VAL	0	0.014	0.006	15.495	-1.430	-1.430	0.000	0.000	0.000	0.000
164	A	390	GLU	-1	-0.839	-0.925	16.738	-16.518	-16.518	0.000	0.000	0.000	0.000
165	A	391	ALA	0	0.011	0.005	14.784	-0.721	-0.721	0.000	0.000	0.000	0.000
166	A	392	LEU	0	-0.058	-0.027	10.576	-2.386	-2.386	0.000	0.000	0.000	0.000
167	A	393	ARG	1	0.817	0.921	12.997	14.303	14.303	0.000	0.000	0.000	0.000
168	A	394	GLU	-1	-0.935	-0.979	15.037	-17.801	-17.801	0.000	0.000	0.000	0.000
169	A	395	LYS	1	0.845	0.911	8.601	31.094	31.094	0.000	0.000	0.000	0.000
170	A	396	VAL	0	-0.020	-0.006	10.796	-1.562	-1.562	0.000	0.000	0.000	0.000
171	A	397	TYR	0	-0.013	-0.007	12.167	0.369	0.369	0.000	0.000	0.000	0.000
172	A	398	ALA	0	0.007	0.015	11.594	0.576	0.576	0.000	0.000	0.000	0.000
173	A	399	SER	0	0.027	-0.002	7.488	1.285	1.285	0.000	0.000	0.000	0.000
174	A	400	LEU	0	-0.020	-0.015	10.043	0.614	0.614	0.000	0.000	0.000	0.000
175	A	401	GLU	-1	-0.830	-0.912	12.823	-15.566	-15.566	0.000	0.000	0.000	0.000
176	A	402	ALA	0	0.002	0.002	10.263	1.043	1.043	0.000	0.000	0.000	0.000
177	A	403	TYR	0	-0.016	-0.033	10.079	0.483	0.483	0.000	0.000	0.000	0.000
178	A	404	CYS	0	-0.069	-0.041	11.851	1.443	1.443	0.000	0.000	0.000	0.000
179	A	405	LYS	1	0.809	0.896	14.982	17.132	17.132	0.000	0.000	0.000	0.000
180	A	406	HIS	0	-0.014	0.006	11.003	1.009	1.009	0.000	0.000	0.000	0.000
181	A	407	LYS	1	0.828	0.916	12.957	19.618	19.618	0.000	0.000	0.000	0.000
182	A	408	TYR	0	-0.047	-0.050	15.306	0.994	0.994	0.000	0.000	0.000	0.000
183	A	409	PRO	0	0.023	0.021	17.642	0.473	0.473	0.000	0.000	0.000	0.000
184	A	410	GLU	-1	-0.847	-0.923	19.965	-12.421	-12.421	0.000	0.000	0.000	0.000
185	A	411	GLN	0	-0.084	-0.034	21.994	0.537	0.537	0.000	0.000	0.000	0.000
186	A	412	PRO	0	0.050	0.010	21.938	-0.364	-0.364	0.000	0.000	0.000	0.000
187	A	413	GLY	0	-0.008	0.002	22.410	-0.313	-0.313	0.000	0.000	0.000	0.000
188	A	414	ARG	1	0.713	0.810	19.017	14.301	14.301	0.000	0.000	0.000	0.000
189	A	415	PHE	0	0.073	0.028	16.443	0.174	0.174	0.000	0.000	0.000	0.000
190	A	416	ALA	0	0.058	0.029	20.134	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	417	LYS	1	0.911	0.953	23.541	11.182	11.182	0.000	0.000	0.000	0.000
192	A	418	LEU	0	0.052	0.016	17.396	0.419	0.419	0.000	0.000	0.000	0.000
193	A	419	LEU	0	0.070	0.042	18.984	0.231	0.231	0.000	0.000	0.000	0.000
194	A	420	LEU	0	-0.043	-0.024	22.451	0.393	0.393	0.000	0.000	0.000	0.000
195	A	421	ARG	1	0.839	0.921	23.728	12.119	12.119	0.000	0.000	0.000	0.000
196	A	422	LEU	0	0.037	0.024	20.907	0.339	0.339	0.000	0.000	0.000	0.000
197	A	423	PRO	0	-0.002	0.002	25.304	0.257	0.257	0.000	0.000	0.000	0.000
198	A	424	ALA	0	0.032	0.031	28.993	0.321	0.321	0.000	0.000	0.000	0.000
199	A	425	LEU	0	-0.006	0.001	23.809	0.234	0.234	0.000	0.000	0.000	0.000
200	A	426	ARG	1	0.930	0.957	25.375	12.235	12.235	0.000	0.000	0.000	0.000
201	A	427	SER	0	-0.034	-0.024	29.066	0.358	0.358	0.000	0.000	0.000	0.000
202	A	428	ILE	0	-0.011	-0.001	31.069	0.336	0.336	0.000	0.000	0.000	0.000
203	A	429	GLY	0	0.057	0.024	29.845	0.183	0.183	0.000	0.000	0.000	0.000
204	A	430	LEU	0	-0.005	-0.013	30.811	0.138	0.138	0.000	0.000	0.000	0.000
205	A	431	LYS	0	0.064	0.056	33.490	0.137	0.137	0.000	0.000	0.000	0.000
206	A	432	CYS	0	-0.051	-0.028	32.821	0.224	0.224	0.000	0.000	0.000	0.000
207	A	433	LEU	0	0.005	0.005	31.070	0.149	0.149	0.000	0.000	0.000	0.000
208	A	434	GLU	-1	-0.958	-0.971	35.002	-7.807	-7.807	0.000	0.000	0.000	0.000
209	A	435	HIS	0	-0.018	-0.021	37.981	0.330	0.330	0.000	0.000	0.000	0.000
210	A	436	LEU	0	-0.002	-0.003	34.783	0.158	0.158	0.000	0.000	0.000	0.000
211	A	437	PHE	0	-0.051	-0.023	35.441	0.106	0.106	0.000	0.000	0.000	0.000
212	A	438	PHE	0	0.001	0.001	40.161	0.243	0.243	0.000	0.000	0.000	0.000
213	A	439	PHE	0	-0.038	-0.027	39.803	0.139	0.139	0.000	0.000	0.000	0.000
214	A	440	LYS	1	0.938	0.981	38.312	8.151	8.151	0.000	0.000	0.000	0.000
215	A	441	LEU	0	-0.093	-0.045	42.564	0.115	0.115	0.000	0.000	0.000	0.000
216	A	442	ILE	0	-0.023	-0.011	45.424	0.142	0.142	0.000	0.000	0.000	0.000
217	A	443	GLY	0	-0.021	0.000	45.798	0.127	0.127	0.000	0.000	0.000	0.000
218	A	444	ASP	-1	-0.925	-0.956	46.179	-6.553	-6.553	0.000	0.000	0.000	0.000
219	A	445	THR	0	-0.075	-0.043	46.191	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	446	PRO	0	-0.012	0.000	42.402	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	447	ILE	0	0.034	0.007	36.547	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	448	ASP	-1	-0.881	-0.938	35.377	-8.724	-8.724	0.000	0.000	0.000	0.000
223	A	449	THR	0	-0.030	-0.038	34.481	0.025	0.025	0.000	0.000	0.000	0.000
224	A	450	PHE	0	0.052	0.041	25.886	-0.283	-0.283	0.000	0.000	0.000	0.000
225	A	451	LEU	0	0.026	-0.002	31.767	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	452	MET	0	-0.019	-0.022	32.967	0.045	0.045	0.000	0.000	0.000	0.000
227	A	453	GLU	-1	-0.959	-0.965	30.225	-10.353	-10.353	0.000	0.000	0.000	0.000
228	A	454	MET	0	-0.006	-0.013	25.831	-0.114	-0.114	0.000	0.000	0.000	0.000
229	A	455	LEU	0	-0.049	-0.019	31.445	0.061	0.061	0.000	0.000	0.000	0.000
230	A	456	GLU	-1	-0.982	-0.987	33.915	-9.078	-9.078	0.000	0.000	0.000	0.000
231	A	457	ALA	0	-0.029	-0.012	34.105	0.132	0.132	0.000	0.000	0.000	0.000
232	A	458	PRO	-1	-0.834	-0.894	30.265	-9.905	-9.905	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:227:ASN)