FMO DATABASE

FMODB ID: 76JJK

Calculation Name: 3CTB-A-Xray372

Preferred Name: Nuclear receptor coactivator 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTB

Chain ID: A

ChEMBL ID: CHEMBL1615387

UniProt ID: Q15788

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4486046.721027
FMO2-HF: Nuclear repulsion	4364726.022116
FMO2-HF: Total energy	-121320.698911
FMO2-MP2: Total energy	-121668.113492

3D Structure

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:142:GLY)

Summations of interaction energy for fragment #1(A:142: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.
1.142	-2.684	10.497	-3.173	-3.499	-0.007

Interaction energy analysis for fragmet #1(A:142:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.000

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	144	THR	0	0.046	0.011	3.788	0.134	1.902	-0.011	-0.965	-0.792	0.005
4	A	145	GLU	-1	-0.763	-0.880	6.532	-0.420	-0.420	0.000	0.000	0.000	0.000
5	A	146	GLU	-1	-0.858	-0.939	8.970	-0.692	-0.692	0.000	0.000	0.000	0.000
6	A	147	GLN	0	0.042	0.029	6.472	-0.879	-0.879	0.000	0.000	0.000	0.000
7	A	148	ARG	1	0.819	0.890	5.222	1.705	1.705	0.000	0.000	0.000	0.000
8	A	149	MET	0	-0.024	-0.011	9.240	0.269	0.269	0.000	0.000	0.000	0.000
9	A	150	MET	0	0.015	0.038	12.399	0.082	0.082	0.000	0.000	0.000	0.000
10	A	151	ILE	0	0.002	-0.012	8.832	0.108	0.108	0.000	0.000	0.000	0.000
11	A	152	ARG	1	0.866	0.923	11.071	0.619	0.619	0.000	0.000	0.000	0.000
12	A	153	GLU	-1	-0.775	-0.866	14.698	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	154	LEU	0	-0.028	-0.011	15.162	0.053	0.053	0.000	0.000	0.000	0.000
14	A	155	MET	0	0.002	-0.005	14.717	0.044	0.044	0.000	0.000	0.000	0.000
15	A	156	ASP	-1	-0.802	-0.869	17.700	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	157	ALA	0	0.047	0.018	20.378	0.031	0.031	0.000	0.000	0.000	0.000
17	A	158	GLN	0	0.025	0.022	20.477	0.022	0.022	0.000	0.000	0.000	0.000
18	A	159	MET	0	-0.062	-0.029	21.521	0.029	0.029	0.000	0.000	0.000	0.000
19	A	160	LYS	1	0.808	0.885	23.311	0.180	0.180	0.000	0.000	0.000	0.000
20	A	161	THR	0	-0.062	-0.039	25.371	0.008	0.008	0.000	0.000	0.000	0.000
21	A	162	PHE	0	-0.009	0.000	24.083	0.002	0.002	0.000	0.000	0.000	0.000
22	A	163	ASP	-1	-0.736	-0.843	27.194	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	164	THR	0	0.026	0.010	25.406	0.006	0.006	0.000	0.000	0.000	0.000
24	A	165	THR	0	-0.003	0.007	28.766	0.004	0.004	0.000	0.000	0.000	0.000
25	A	166	PHE	0	-0.006	-0.017	31.216	0.004	0.004	0.000	0.000	0.000	0.000
26	A	167	SER	0	-0.003	-0.001	34.034	0.006	0.006	0.000	0.000	0.000	0.000
27	A	168	HIS	0	-0.079	-0.061	33.989	0.006	0.006	0.000	0.000	0.000	0.000
28	A	169	PHE	0	-0.016	0.029	36.567	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	170	LYS	1	0.918	0.936	38.214	0.049	0.049	0.000	0.000	0.000	0.000
30	A	171	ASN	0	-0.051	-0.031	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	172	PHE	0	0.015	0.034	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	173	ARG	1	0.836	0.876	44.563	0.058	0.058	0.000	0.000	0.000	0.000
33	A	174	LEU	0	0.010	-0.004	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	175	PRO	0	0.001	0.007	47.308	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.017	0.011	50.492	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	VAL	0	-0.011	-0.017	54.056	0.000	0.000	0.000	0.000	0.000	0.000
37	A	178	LEU	0	-0.016	0.015	55.994	0.001	0.001	0.000	0.000	0.000	0.000
38	A	192	SER	0	0.061	0.020	62.491	0.000	0.000	0.000	0.000	0.000	0.000
39	A	193	ARG	1	0.941	0.972	61.377	0.036	0.036	0.000	0.000	0.000	0.000
40	A	194	GLU	-1	-0.887	-0.960	57.432	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	195	GLU	-1	-0.789	-0.902	57.040	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	196	ALA	0	-0.004	0.006	57.464	0.000	0.000	0.000	0.000	0.000	0.000
43	A	197	ALA	0	-0.021	-0.013	55.706	0.000	0.000	0.000	0.000	0.000	0.000
44	A	198	LYS	1	0.821	0.907	53.172	0.050	0.050	0.000	0.000	0.000	0.000
45	A	199	TRP	0	0.031	0.011	52.422	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	200	SER	0	-0.041	-0.013	52.999	0.000	0.000	0.000	0.000	0.000	0.000
47	A	201	GLN	0	-0.044	-0.021	46.750	0.002	0.002	0.000	0.000	0.000	0.000
48	A	202	VAL	0	0.050	0.023	48.573	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	203	ARG	1	0.914	0.944	48.470	0.035	0.035	0.000	0.000	0.000	0.000
50	A	204	LYS	1	0.880	0.942	47.524	0.048	0.048	0.000	0.000	0.000	0.000
51	A	205	ASP	-1	-0.761	-0.859	44.736	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	206	LEU	0	-0.015	-0.011	43.913	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	207	CYS	0	-0.062	-0.018	45.159	0.002	0.002	0.000	0.000	0.000	0.000
54	A	208	SER	0	0.013	-0.001	41.149	0.001	0.001	0.000	0.000	0.000	0.000
55	A	209	LEU	0	-0.028	-0.009	37.726	0.001	0.001	0.000	0.000	0.000	0.000
56	A	210	LYS	1	0.852	0.940	41.120	0.032	0.032	0.000	0.000	0.000	0.000
57	A	211	VAL	0	0.005	-0.001	39.168	0.001	0.001	0.000	0.000	0.000	0.000
58	A	212	SER	0	-0.024	-0.004	42.540	0.001	0.001	0.000	0.000	0.000	0.000
59	A	213	LEU	0	-0.045	-0.013	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	214	GLN	0	0.005	0.010	41.714	0.004	0.004	0.000	0.000	0.000	0.000
61	A	215	LEU	0	0.014	-0.008	41.837	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	216	ARG	1	0.838	0.887	37.465	0.022	0.022	0.000	0.000	0.000	0.000
63	A	217	GLY	0	0.022	0.008	42.927	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	218	GLU	-1	-0.857	-0.931	43.240	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	219	ASP	-1	-0.871	-0.909	44.715	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	220	GLY	0	0.009	0.019	45.528	0.002	0.002	0.000	0.000	0.000	0.000
67	A	221	SER	0	-0.113	-0.065	46.584	0.000	0.000	0.000	0.000	0.000	0.000
68	A	222	VAL	0	0.009	-0.019	44.937	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	223	TRP	0	0.003	0.024	46.894	0.000	0.000	0.000	0.000	0.000	0.000
70	A	224	ASN	0	0.008	-0.018	45.613	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	225	TYR	0	0.004	-0.003	46.819	0.001	0.001	0.000	0.000	0.000	0.000
72	A	226	LYS	1	0.847	0.914	47.115	0.018	0.018	0.000	0.000	0.000	0.000
73	A	227	PRO	0	-0.032	-0.005	46.758	0.000	0.000	0.000	0.000	0.000	0.000
74	A	228	PRO	0	0.002	0.013	49.768	0.002	0.002	0.000	0.000	0.000	0.000
75	A	229	ALA	0	-0.007	-0.013	51.740	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	230	ASP	-1	-0.892	-0.964	52.221	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	231	SER	0	-0.021	-0.004	54.108	0.002	0.002	0.000	0.000	0.000	0.000
78	A	232	GLY	0	-0.006	0.008	57.555	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	233	GLY	0	-0.004	-0.025	56.360	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	234	LYS	1	0.909	0.949	54.433	0.042	0.042	0.000	0.000	0.000	0.000
81	A	235	GLU	-1	-0.753	-0.866	53.957	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	236	ILE	0	-0.016	0.002	50.487	0.000	0.000	0.000	0.000	0.000	0.000
83	A	237	PHE	0	-0.022	-0.019	49.183	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	238	SER	0	-0.020	-0.010	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	239	LEU	0	0.014	0.005	43.625	0.000	0.000	0.000	0.000	0.000	0.000
86	A	240	LEU	0	0.004	0.017	44.772	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	241	PRO	0	0.007	-0.003	44.873	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	242	HIS	0	0.042	0.047	41.859	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	243	MET	0	0.048	0.017	40.128	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	244	ALA	0	-0.016	0.014	40.182	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	245	ASP	-1	-0.751	-0.845	40.847	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	246	MET	0	0.012	0.021	36.123	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	247	SER	0	-0.007	-0.023	36.133	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	248	THR	0	-0.040	-0.019	35.934	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	249	TYR	0	-0.073	-0.052	33.948	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	250	MET	0	0.024	0.010	29.655	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	251	PHE	0	0.008	-0.017	31.741	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	252	LYS	1	0.929	0.972	32.546	0.082	0.082	0.000	0.000	0.000	0.000
99	A	253	GLY	0	0.057	0.042	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	254	ILE	0	-0.009	-0.013	26.892	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	255	ILE	0	-0.008	-0.013	28.239	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	256	SER	0	-0.046	-0.031	29.623	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	257	PHE	0	-0.016	-0.004	20.688	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	258	ALA	0	0.054	0.016	24.892	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.845	0.930	25.848	0.127	0.127	0.000	0.000	0.000	0.000
106	A	260	VAL	0	-0.038	-0.011	23.249	0.001	0.001	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.028	0.012	20.643	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	262	SER	0	-0.019	-0.030	20.716	0.009	0.009	0.000	0.000	0.000	0.000
109	A	263	TYR	0	0.044	0.009	16.244	0.023	0.023	0.000	0.000	0.000	0.000
110	A	264	PHE	0	-0.008	-0.011	22.613	0.015	0.015	0.000	0.000	0.000	0.000
111	A	265	ARG	1	0.836	0.912	24.016	0.268	0.268	0.000	0.000	0.000	0.000
112	A	266	ASP	-1	-0.938	-0.964	24.661	-0.274	-0.274	0.000	0.000	0.000	0.000
113	A	267	LEU	0	-0.080	-0.016	26.151	0.007	0.007	0.000	0.000	0.000	0.000
114	A	268	PRO	0	0.033	0.017	29.138	0.015	0.015	0.000	0.000	0.000	0.000
115	A	269	ILE	0	0.054	0.018	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	270	GLU	-1	-0.807	-0.918	34.622	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	271	ASP	-1	-0.760	-0.880	30.583	-0.202	-0.202	0.000	0.000	0.000	0.000
118	A	272	GLN	0	-0.038	-0.016	29.611	0.003	0.003	0.000	0.000	0.000	0.000
119	A	273	ILE	0	-0.019	-0.025	31.356	0.002	0.002	0.000	0.000	0.000	0.000
120	A	274	SER	0	-0.010	-0.013	33.216	0.008	0.008	0.000	0.000	0.000	0.000
121	A	275	LEU	0	-0.018	0.000	26.701	0.004	0.004	0.000	0.000	0.000	0.000
122	A	276	LEU	0	-0.004	0.006	29.211	0.001	0.001	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.795	0.900	31.195	0.130	0.130	0.000	0.000	0.000	0.000
124	A	278	GLY	0	-0.035	-0.012	31.851	0.007	0.007	0.000	0.000	0.000	0.000
125	A	279	ALA	0	0.015	0.007	27.279	0.001	0.001	0.000	0.000	0.000	0.000
126	A	280	ALA	0	0.011	0.015	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	281	PHE	0	0.032	0.007	30.638	0.003	0.003	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.712	-0.803	27.162	-0.198	-0.198	0.000	0.000	0.000	0.000
129	A	283	LEU	0	0.027	0.010	24.328	0.000	0.000	0.000	0.000	0.000	0.000
130	A	284	CYS	0	-0.050	-0.007	26.867	0.007	0.007	0.000	0.000	0.000	0.000
131	A	285	GLN	0	0.011	0.013	28.975	0.012	0.012	0.000	0.000	0.000	0.000
132	A	286	LEU	0	-0.001	0.000	22.490	0.008	0.008	0.000	0.000	0.000	0.000
133	A	287	ARG	1	0.852	0.934	24.345	0.171	0.171	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.027	0.005	26.233	0.013	0.013	0.000	0.000	0.000	0.000
135	A	289	ASN	0	-0.018	-0.006	24.903	0.008	0.008	0.000	0.000	0.000	0.000
136	A	290	THR	0	-0.025	-0.026	22.839	0.016	0.016	0.000	0.000	0.000	0.000
137	A	291	VAL	0	0.007	0.012	25.359	0.011	0.011	0.000	0.000	0.000	0.000
138	A	292	PHE	0	-0.053	-0.017	28.385	0.008	0.008	0.000	0.000	0.000	0.000
139	A	293	ASN	0	-0.007	-0.001	28.971	0.004	0.004	0.000	0.000	0.000	0.000
140	A	294	ALA	0	0.031	-0.002	29.692	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	295	GLU	-1	-0.909	-0.970	30.450	0.002	0.002	0.000	0.000	0.000	0.000
142	A	296	THR	0	-0.038	-0.025	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	297	GLY	0	-0.008	0.015	34.811	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	298	THR	0	-0.008	-0.017	34.749	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	299	TRP	0	-0.020	0.006	31.296	0.002	0.002	0.000	0.000	0.000	0.000
146	A	300	GLU	-1	-0.884	-0.956	32.378	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	301	CYS	0	-0.037	-0.012	32.428	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	302	GLY	0	0.097	0.051	33.599	0.000	0.000	0.000	0.000	0.000	0.000
149	A	303	ARG	1	0.795	0.885	35.131	0.024	0.024	0.000	0.000	0.000	0.000
150	A	304	LEU	0	0.001	0.025	37.874	0.003	0.003	0.000	0.000	0.000	0.000
151	A	305	SER	0	0.000	0.009	37.001	0.000	0.000	0.000	0.000	0.000	0.000
152	A	306	TYR	0	-0.034	-0.038	36.458	0.000	0.000	0.000	0.000	0.000	0.000
153	A	307	CYS	0	-0.008	0.007	37.614	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	308	LEU	0	0.025	0.009	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	309	GLU	-1	-0.802	-0.914	40.260	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	310	ASP	-1	-0.795	-0.909	43.439	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	311	THR	0	-0.071	-0.028	43.842	0.001	0.001	0.000	0.000	0.000	0.000
158	A	312	ALA	0	0.005	-0.004	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	313	GLY	0	0.015	0.024	42.902	0.000	0.000	0.000	0.000	0.000	0.000
160	A	314	GLY	0	0.013	0.004	42.295	0.004	0.004	0.000	0.000	0.000	0.000
161	A	315	PHE	0	0.052	0.006	35.377	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	316	GLN	0	-0.015	0.005	38.174	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	317	GLN	0	0.038	0.020	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.044	0.030	38.015	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	319	LEU	0	-0.075	-0.041	34.100	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	320	LEU	0	-0.037	-0.012	36.452	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	321	GLU	-1	-0.804	-0.866	37.247	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	322	PRO	0	0.034	0.009	34.579	0.000	0.000	0.000	0.000	0.000	0.000
169	A	323	MET	0	0.015	0.007	33.011	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	324	LEU	0	0.019	0.003	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	325	LYS	1	0.917	0.956	31.229	0.074	0.074	0.000	0.000	0.000	0.000
172	A	326	PHE	0	0.012	0.001	25.923	0.000	0.000	0.000	0.000	0.000	0.000
173	A	327	HIS	0	0.033	0.022	27.972	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	328	TYR	0	-0.007	-0.009	28.155	0.001	0.001	0.000	0.000	0.000	0.000
175	A	329	MET	0	-0.066	-0.028	26.684	0.008	0.008	0.000	0.000	0.000	0.000
176	A	330	LEU	0	-0.008	0.006	21.650	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	331	LYS	1	0.892	0.946	23.046	0.050	0.050	0.000	0.000	0.000	0.000
178	A	332	LYS	1	0.942	0.973	23.899	0.030	0.030	0.000	0.000	0.000	0.000
179	A	333	LEU	0	-0.096	-0.045	19.613	0.015	0.015	0.000	0.000	0.000	0.000
180	A	334	GLN	0	-0.045	-0.017	19.263	0.015	0.015	0.000	0.000	0.000	0.000
181	A	335	LEU	0	-0.024	-0.008	16.739	0.013	0.013	0.000	0.000	0.000	0.000
182	A	336	HIS	0	0.049	0.035	12.056	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	337	GLU	-1	-0.861	-0.935	15.997	-0.150	-0.150	0.000	0.000	0.000	0.000
184	A	338	GLU	-1	-0.867	-0.955	11.585	-0.206	-0.206	0.000	0.000	0.000	0.000
185	A	339	GLU	-1	-0.782	-0.863	12.754	-0.292	-0.292	0.000	0.000	0.000	0.000
186	A	340	TYR	0	0.014	-0.009	14.909	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	341	VAL	0	-0.022	-0.012	15.864	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	342	LEU	0	0.008	0.008	11.611	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	343	MET	0	-0.034	-0.010	16.136	0.007	0.007	0.000	0.000	0.000	0.000
190	A	344	GLN	0	-0.021	-0.013	18.956	0.038	0.038	0.000	0.000	0.000	0.000
191	A	345	ALA	0	0.016	0.021	17.905	0.020	0.020	0.000	0.000	0.000	0.000
192	A	346	ILE	0	0.001	-0.004	16.016	0.010	0.010	0.000	0.000	0.000	0.000
193	A	347	SER	0	-0.013	-0.007	20.236	0.024	0.024	0.000	0.000	0.000	0.000
194	A	348	LEU	0	-0.001	0.000	23.215	0.021	0.021	0.000	0.000	0.000	0.000
195	A	349	PHE	0	-0.037	-0.018	21.801	0.019	0.019	0.000	0.000	0.000	0.000
196	A	350	SER	0	-0.002	-0.016	23.489	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	351	PRO	0	0.033	0.009	24.411	0.024	0.024	0.000	0.000	0.000	0.000
198	A	352	ASP	-1	-0.814	-0.891	27.360	-0.213	-0.213	0.000	0.000	0.000	0.000
199	A	353	ARG	1	0.746	0.860	26.993	0.233	0.233	0.000	0.000	0.000	0.000
200	A	354	PRO	0	0.003	-0.021	31.821	0.000	0.000	0.000	0.000	0.000	0.000
201	A	355	GLY	0	-0.017	-0.012	35.368	0.000	0.000	0.000	0.000	0.000	0.000
202	A	356	VAL	0	-0.013	0.012	29.821	0.001	0.001	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.032	-0.013	33.292	0.004	0.004	0.000	0.000	0.000	0.000
204	A	358	GLN	0	-0.010	0.003	29.362	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	359	HIS	0	-0.041	-0.038	28.650	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.954	0.966	24.203	0.310	0.310	0.000	0.000	0.000	0.000
207	A	361	VAL	0	0.012	0.003	24.896	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	362	VAL	0	0.014	0.017	23.653	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.906	-0.953	22.894	-0.399	-0.399	0.000	0.000	0.000	0.000
210	A	364	GLN	0	0.068	0.030	20.556	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	365	LEU	0	-0.048	-0.008	18.911	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	366	GLN	0	-0.016	-0.022	18.367	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	367	GLU	-1	-0.939	-0.967	16.204	-0.668	-0.668	0.000	0.000	0.000	0.000
214	A	368	GLN	0	0.021	0.014	14.421	-0.161	-0.161	0.000	0.000	0.000	0.000
215	A	369	PHE	0	0.018	0.008	13.386	-0.189	-0.189	0.000	0.000	0.000	0.000
216	A	370	ALA	0	-0.015	-0.008	13.816	-0.067	-0.067	0.000	0.000	0.000	0.000
217	A	371	ILE	0	-0.003	-0.007	9.906	-0.083	-0.083	0.000	0.000	0.000	0.000
218	A	372	THR	0	-0.017	-0.017	9.318	-0.403	-0.403	0.000	0.000	0.000	0.000
219	A	373	LEU	0	-0.012	0.007	9.030	-0.179	-0.179	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.836	0.904	9.451	0.968	0.968	0.000	0.000	0.000	0.000
221	A	375	SER	0	0.038	0.005	5.050	0.137	0.137	0.000	0.000	0.000	0.000
222	A	376	TYR	0	-0.035	-0.031	5.465	-0.274	-0.274	0.000	0.000	0.000	0.000
223	A	377	ILE	0	-0.001	-0.004	7.140	0.452	0.452	0.000	0.000	0.000	0.000
224	A	378	GLU	-1	-0.912	-0.942	5.744	-1.208	-1.208	0.000	0.000	0.000	0.000
225	A	379	CYS	0	-0.074	-0.017	2.413	1.722	-4.022	10.509	-2.194	-2.572	-0.012
226	A	380	ASN	0	-0.054	-0.019	4.809	1.024	1.174	-0.001	-0.014	-0.135	0.000
227	A	381	ARG	1	0.773	0.860	7.492	0.026	0.026	0.000	0.000	0.000	0.000
228	A	382	PRO	0	-0.017	-0.003	10.040	0.069	0.069	0.000	0.000	0.000	0.000
229	A	383	GLN	0	0.125	0.038	10.682	-0.238	-0.238	0.000	0.000	0.000	0.000
230	A	384	PRO	0	-0.001	-0.006	11.976	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	385	ALA	0	0.002	0.030	15.141	-0.059	-0.059	0.000	0.000	0.000	0.000
232	A	386	HIS	0	-0.026	-0.020	12.843	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	387	ARG	1	0.952	0.991	13.369	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	388	PHE	0	-0.021	-0.033	14.286	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	389	LEU	0	0.017	0.018	13.897	0.001	0.001	0.000	0.000	0.000	0.000
236	A	390	PHE	0	0.098	0.046	12.813	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	391	LEU	0	0.026	0.005	14.919	0.008	0.008	0.000	0.000	0.000	0.000
238	A	392	LYS	1	0.920	0.969	18.079	0.097	0.097	0.000	0.000	0.000	0.000
239	A	393	ILE	0	0.046	0.022	15.592	0.014	0.014	0.000	0.000	0.000	0.000
240	A	394	MET	0	0.040	0.022	17.533	0.000	0.000	0.000	0.000	0.000	0.000
241	A	395	ALA	0	-0.022	-0.004	20.229	0.018	0.018	0.000	0.000	0.000	0.000
242	A	396	MET	0	-0.031	-0.010	22.595	0.021	0.021	0.000	0.000	0.000	0.000
243	A	397	LEU	0	0.029	0.008	20.051	0.013	0.013	0.000	0.000	0.000	0.000
244	A	398	THR	0	-0.047	-0.022	24.043	0.006	0.006	0.000	0.000	0.000	0.000
245	A	399	GLU	-1	-0.903	-0.962	26.316	-0.106	-0.106	0.000	0.000	0.000	0.000
246	A	400	LEU	0	-0.057	-0.017	25.835	0.011	0.011	0.000	0.000	0.000	0.000
247	A	401	ARG	1	0.877	0.935	27.708	0.218	0.218	0.000	0.000	0.000	0.000
248	A	402	SER	0	-0.027	-0.008	29.755	0.012	0.012	0.000	0.000	0.000	0.000
249	A	403	ILE	0	0.017	-0.007	30.719	0.009	0.009	0.000	0.000	0.000	0.000
250	A	404	ASN	0	-0.032	-0.030	31.188	0.018	0.018	0.000	0.000	0.000	0.000
251	A	405	ALA	0	0.000	0.007	33.603	0.007	0.007	0.000	0.000	0.000	0.000
252	A	406	GLN	0	-0.044	-0.032	35.499	0.013	0.013	0.000	0.000	0.000	0.000
253	A	407	HIS	0	-0.004	0.003	36.056	0.009	0.009	0.000	0.000	0.000	0.000
254	A	408	THR	0	0.015	0.011	36.770	0.005	0.005	0.000	0.000	0.000	0.000
255	A	409	GLN	0	-0.041	-0.023	39.301	0.009	0.009	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.801	0.889	38.687	0.078	0.078	0.000	0.000	0.000	0.000
257	A	411	LEU	0	-0.016	-0.001	39.950	0.005	0.005	0.000	0.000	0.000	0.000
258	A	412	LEU	0	0.002	-0.008	42.840	0.004	0.004	0.000	0.000	0.000	0.000
259	A	413	ARG	1	0.808	0.879	43.992	0.072	0.072	0.000	0.000	0.000	0.000
260	A	414	ILE	0	0.010	0.005	44.295	0.003	0.003	0.000	0.000	0.000	0.000
261	A	415	GLN	0	0.081	0.031	46.311	0.003	0.003	0.000	0.000	0.000	0.000
262	A	416	ASP	-1	-0.904	-0.937	48.285	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	417	ILE	0	0.004	0.007	51.050	0.003	0.003	0.000	0.000	0.000	0.000
264	A	418	HIS	0	-0.069	-0.039	50.007	0.005	0.005	0.000	0.000	0.000	0.000
265	A	419	PRO	0	0.010	0.014	49.741	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	420	PHE	0	-0.051	-0.029	43.179	0.002	0.002	0.000	0.000	0.000	0.000
267	A	421	ALA	0	-0.017	-0.002	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	422	THR	0	0.012	-0.026	41.604	0.001	0.001	0.000	0.000	0.000	0.000
269	A	423	PRO	0	0.059	0.014	43.920	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	424	LEU	0	0.018	0.011	36.813	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	425	MET	0	-0.007	0.025	39.502	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	426	GLN	0	-0.046	-0.034	40.729	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	427	GLU	-1	-0.717	-0.840	40.492	-0.102	-0.102	0.000	0.000	0.000	0.000
274	A	428	LEU	0	-0.033	-0.023	34.859	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	429	PHE	0	0.011	-0.011	36.486	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	430	GLY	0	-0.024	0.006	40.175	0.002	0.002	0.000	0.000	0.000	0.000
277	A	431	ILE	0	-0.062	-0.017	42.775	0.004	0.004	0.000	0.000	0.000	0.000
278	A	432	THR	0	0.003	0.007	45.770	0.000	0.000	0.000	0.000	0.000	0.000
279	A	444	SER	0	0.105	0.038	44.187	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	445	LEU	0	-0.023	-0.009	37.448	0.005	0.005	0.000	0.000	0.000	0.000
281	A	446	THR	0	0.031	0.003	39.439	0.003	0.003	0.000	0.000	0.000	0.000
282	A	447	GLU	-1	-0.974	-0.977	41.525	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	448	ARG	1	0.849	0.920	42.684	0.110	0.110	0.000	0.000	0.000	0.000
284	A	449	HIS	0	-0.074	-0.035	39.676	0.001	0.001	0.000	0.000	0.000	0.000
285	A	450	LYS	1	1.012	1.014	40.690	0.079	0.079	0.000	0.000	0.000	0.000
286	A	451	ILE	0	-0.062	-0.035	40.185	0.000	0.000	0.000	0.000	0.000	0.000
287	A	452	LEU	0	0.006	-0.009	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	453	HIS	0	0.047	0.019	36.867	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	454	ARG	1	0.813	0.872	38.145	0.084	0.084	0.000	0.000	0.000	0.000
290	A	455	LEU	0	-0.047	-0.029	35.646	0.000	0.000	0.000	0.000	0.000	0.000
291	A	456	LEU	0	-0.016	-0.014	31.753	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	457	GLN	0	-0.033	0.003	34.106	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	458	GLU	-1	-0.832	-0.866	34.412	-0.101	-0.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:GLY)