FMO DATABASE

FMODB ID: 2NKKR

Calculation Name: 3CTB-A-Xray372

Preferred Name: Nuclear receptor coactivator 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4499101.236617
FMO2-HF: Nuclear repulsion	4377779.880685
FMO2-HF: Total energy	-121321.355932
FMO2-MP2: Total energy	-121668.729248

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: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.
0.665	-1.291	8.026	-2.946	-3.123	-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 : 0.044 / q_NPA : 0.006

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	0.049	0.016	3.861	0.465	1.883	-0.005	-0.742	-0.671	0.004
4	A	145	GLU	-1	-0.758	-0.857	6.536	-0.410	-0.410	0.000	0.000	0.000	0.000
5	A	146	GLU	-1	-0.818	-0.891	9.236	-0.669	-0.669	0.000	0.000	0.000	0.000
6	A	147	GLN	0	0.046	0.023	6.628	-0.792	-0.792	0.000	0.000	0.000	0.000
7	A	148	ARG	1	0.854	0.898	5.434	1.859	1.859	0.000	0.000	0.000	0.000
8	A	149	MET	0	-0.053	0.000	9.656	0.258	0.258	0.000	0.000	0.000	0.000
9	A	150	MET	0	0.016	0.031	12.631	0.081	0.081	0.000	0.000	0.000	0.000
10	A	151	ILE	0	0.006	-0.007	9.022	0.100	0.100	0.000	0.000	0.000	0.000
11	A	152	ARG	1	0.827	0.876	11.287	0.711	0.711	0.000	0.000	0.000	0.000
12	A	153	GLU	-1	-0.763	-0.856	14.998	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	154	LEU	0	-0.001	0.002	15.167	0.052	0.052	0.000	0.000	0.000	0.000
14	A	155	MET	0	0.002	-0.001	15.044	0.045	0.045	0.000	0.000	0.000	0.000
15	A	156	ASP	-1	-0.809	-0.880	17.954	-0.158	-0.158	0.000	0.000	0.000	0.000
16	A	157	ALA	0	0.031	0.008	20.619	0.031	0.031	0.000	0.000	0.000	0.000
17	A	158	GLN	0	0.026	0.031	20.527	0.022	0.022	0.000	0.000	0.000	0.000
18	A	159	MET	0	-0.048	-0.019	21.939	0.028	0.028	0.000	0.000	0.000	0.000
19	A	160	LYS	1	0.815	0.882	23.723	0.195	0.195	0.000	0.000	0.000	0.000
20	A	161	THR	0	-0.068	-0.040	25.436	0.007	0.007	0.000	0.000	0.000	0.000
21	A	162	PHE	0	0.006	0.003	24.462	0.002	0.002	0.000	0.000	0.000	0.000
22	A	163	ASP	-1	-0.717	-0.830	27.618	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	164	THR	0	0.014	0.011	25.770	0.006	0.006	0.000	0.000	0.000	0.000
24	A	165	THR	0	-0.007	-0.013	29.166	0.005	0.005	0.000	0.000	0.000	0.000
25	A	166	PHE	0	-0.041	-0.033	31.599	0.004	0.004	0.000	0.000	0.000	0.000
26	A	167	SER	0	0.017	0.019	34.212	0.005	0.005	0.000	0.000	0.000	0.000
27	A	168	HIS	0	-0.045	-0.050	34.497	0.005	0.005	0.000	0.000	0.000	0.000
28	A	169	PHE	0	-0.012	0.028	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	170	LYS	1	0.894	0.944	38.336	0.052	0.052	0.000	0.000	0.000	0.000
30	A	171	ASN	0	-0.036	-0.030	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	172	PHE	0	-0.013	0.023	41.361	0.000	0.000	0.000	0.000	0.000	0.000
32	A	173	ARG	1	0.857	0.897	44.749	0.058	0.058	0.000	0.000	0.000	0.000
33	A	174	LEU	0	0.012	-0.006	45.281	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	175	PRO	0	-0.004	0.003	47.315	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.012	0.016	50.543	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	VAL	0	-0.011	-0.019	54.161	0.000	0.000	0.000	0.000	0.000	0.000
37	A	178	LEU	0	-0.015	0.015	56.458	0.001	0.001	0.000	0.000	0.000	0.000
38	A	192	SER	0	0.082	0.027	62.557	0.000	0.000	0.000	0.000	0.000	0.000
39	A	193	ARG	1	0.921	0.962	61.104	0.033	0.033	0.000	0.000	0.000	0.000
40	A	194	GLU	-1	-0.878	-0.945	57.054	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	195	GLU	-1	-0.769	-0.892	57.346	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	196	ALA	0	-0.014	-0.001	57.065	0.000	0.000	0.000	0.000	0.000	0.000
43	A	197	ALA	0	-0.013	-0.005	55.323	0.000	0.000	0.000	0.000	0.000	0.000
44	A	198	LYS	1	0.799	0.894	52.848	0.047	0.047	0.000	0.000	0.000	0.000
45	A	199	TRP	0	0.026	0.006	52.270	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	200	SER	0	-0.035	-0.010	52.932	0.000	0.000	0.000	0.000	0.000	0.000
47	A	201	GLN	0	-0.058	-0.039	46.293	0.002	0.002	0.000	0.000	0.000	0.000
48	A	202	VAL	0	0.057	0.026	48.303	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	203	ARG	1	0.828	0.878	48.321	0.033	0.033	0.000	0.000	0.000	0.000
50	A	204	LYS	1	0.891	0.951	47.259	0.044	0.044	0.000	0.000	0.000	0.000
51	A	205	ASP	-1	-0.778	-0.862	44.344	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	206	LEU	0	0.031	0.014	43.508	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	207	CYS	0	-0.037	-0.027	44.875	0.002	0.002	0.000	0.000	0.000	0.000
54	A	208	SER	0	-0.004	0.001	41.558	0.001	0.001	0.000	0.000	0.000	0.000
55	A	209	LEU	0	-0.031	-0.017	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	210	LYS	1	0.776	0.899	41.470	0.029	0.029	0.000	0.000	0.000	0.000
57	A	211	VAL	0	0.000	-0.002	39.186	0.001	0.001	0.000	0.000	0.000	0.000
58	A	212	SER	0	-0.021	-0.004	42.576	0.001	0.001	0.000	0.000	0.000	0.000
59	A	213	LEU	0	-0.039	-0.015	42.378	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	214	GLN	0	-0.016	-0.005	41.839	0.003	0.003	0.000	0.000	0.000	0.000
61	A	215	LEU	0	0.007	-0.009	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	216	ARG	1	0.834	0.887	37.446	0.024	0.024	0.000	0.000	0.000	0.000
63	A	217	GLY	0	0.015	0.006	43.069	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	218	GLU	-1	-0.869	-0.933	43.325	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	219	ASP	-1	-0.847	-0.894	45.112	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	220	GLY	0	-0.006	0.007	45.474	0.002	0.002	0.000	0.000	0.000	0.000
67	A	221	SER	0	-0.099	-0.061	46.548	0.000	0.000	0.000	0.000	0.000	0.000
68	A	222	VAL	0	0.006	-0.019	44.819	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	223	TRP	0	0.010	0.029	47.148	0.001	0.001	0.000	0.000	0.000	0.000
70	A	224	ASN	0	0.019	-0.013	45.382	0.000	0.000	0.000	0.000	0.000	0.000
71	A	225	TYR	0	0.000	0.000	46.943	0.001	0.001	0.000	0.000	0.000	0.000
72	A	226	LYS	1	0.861	0.914	47.062	0.017	0.017	0.000	0.000	0.000	0.000
73	A	227	PRO	0	-0.020	0.006	46.621	0.001	0.001	0.000	0.000	0.000	0.000
74	A	228	PRO	0	0.032	0.023	49.853	0.001	0.001	0.000	0.000	0.000	0.000
75	A	229	ALA	0	0.002	-0.002	51.730	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	230	ASP	-1	-0.851	-0.904	52.434	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	231	SER	0	-0.036	-0.019	54.289	0.002	0.002	0.000	0.000	0.000	0.000
78	A	232	GLY	0	-0.032	-0.020	58.067	0.001	0.001	0.000	0.000	0.000	0.000
79	A	233	GLY	0	-0.007	-0.019	55.966	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	234	LYS	1	0.848	0.911	54.328	0.040	0.040	0.000	0.000	0.000	0.000
81	A	235	GLU	-1	-0.703	-0.839	54.069	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	236	ILE	0	-0.014	0.001	50.412	0.000	0.000	0.000	0.000	0.000	0.000
83	A	237	PHE	0	0.014	-0.002	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	238	SER	0	-0.031	-0.015	49.334	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	239	LEU	0	0.022	0.016	43.616	0.000	0.000	0.000	0.000	0.000	0.000
86	A	240	LEU	0	0.005	0.007	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	241	PRO	0	-0.013	-0.017	44.777	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	242	HIS	0	0.044	0.048	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	243	MET	0	0.049	0.024	40.291	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	244	ALA	0	0.009	0.021	40.029	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	245	ASP	-1	-0.755	-0.842	40.850	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	246	MET	0	0.007	0.015	36.066	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	247	SER	0	-0.019	-0.028	36.222	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	248	THR	0	-0.040	-0.027	36.138	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	249	TYR	0	-0.086	-0.062	34.194	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	250	MET	0	0.034	0.013	29.817	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	251	PHE	0	0.022	-0.011	31.795	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	252	LYS	1	0.908	0.973	32.822	0.083	0.083	0.000	0.000	0.000	0.000
99	A	253	GLY	0	0.050	0.047	30.664	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	254	ILE	0	-0.013	-0.015	27.049	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	255	ILE	0	0.000	-0.014	28.465	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	256	SER	0	-0.045	-0.034	29.906	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	257	PHE	0	-0.032	-0.019	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	258	ALA	0	0.037	0.006	24.862	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.824	0.906	25.866	0.129	0.129	0.000	0.000	0.000	0.000
106	A	260	VAL	0	-0.032	-0.002	23.185	0.000	0.000	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.017	0.016	20.475	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	262	SER	0	-0.018	-0.046	20.501	0.012	0.012	0.000	0.000	0.000	0.000
109	A	263	TYR	0	0.012	-0.031	15.946	0.036	0.036	0.000	0.000	0.000	0.000
110	A	264	PHE	0	-0.027	-0.014	22.312	0.014	0.014	0.000	0.000	0.000	0.000
111	A	265	ARG	1	0.826	0.909	23.525	0.283	0.283	0.000	0.000	0.000	0.000
112	A	266	ASP	-1	-0.923	-0.948	24.608	-0.277	-0.277	0.000	0.000	0.000	0.000
113	A	267	LEU	0	-0.069	-0.014	25.873	0.005	0.005	0.000	0.000	0.000	0.000
114	A	268	PRO	0	0.014	0.004	29.084	0.015	0.015	0.000	0.000	0.000	0.000
115	A	269	ILE	0	0.048	0.022	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	270	GLU	-1	-0.758	-0.881	34.837	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	271	ASP	-1	-0.746	-0.868	30.640	-0.199	-0.199	0.000	0.000	0.000	0.000
118	A	272	GLN	0	-0.019	-0.012	29.663	0.004	0.004	0.000	0.000	0.000	0.000
119	A	273	ILE	0	-0.005	-0.013	31.435	0.002	0.002	0.000	0.000	0.000	0.000
120	A	274	SER	0	-0.012	-0.022	33.088	0.007	0.007	0.000	0.000	0.000	0.000
121	A	275	LEU	0	-0.023	-0.002	26.653	0.004	0.004	0.000	0.000	0.000	0.000
122	A	276	LEU	0	-0.023	-0.009	29.322	0.004	0.004	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.793	0.884	31.270	0.125	0.125	0.000	0.000	0.000	0.000
124	A	278	GLY	0	-0.022	0.001	31.871	0.007	0.007	0.000	0.000	0.000	0.000
125	A	279	ALA	0	0.031	0.015	27.480	0.001	0.001	0.000	0.000	0.000	0.000
126	A	280	ALA	0	0.017	0.010	29.100	0.000	0.000	0.000	0.000	0.000	0.000
127	A	281	PHE	0	0.032	0.010	30.584	0.003	0.003	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.723	-0.802	27.039	-0.186	-0.186	0.000	0.000	0.000	0.000
129	A	283	LEU	0	0.027	0.015	24.282	0.002	0.002	0.000	0.000	0.000	0.000
130	A	284	CYS	0	-0.058	-0.013	26.695	0.007	0.007	0.000	0.000	0.000	0.000
131	A	285	GLN	0	0.014	0.019	28.964	0.012	0.012	0.000	0.000	0.000	0.000
132	A	286	LEU	0	-0.009	-0.010	22.524	0.009	0.009	0.000	0.000	0.000	0.000
133	A	287	ARG	1	0.840	0.919	24.249	0.173	0.173	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.021	0.007	26.314	0.012	0.012	0.000	0.000	0.000	0.000
135	A	289	ASN	0	-0.020	-0.011	24.914	0.010	0.010	0.000	0.000	0.000	0.000
136	A	290	THR	0	-0.010	-0.013	22.968	0.016	0.016	0.000	0.000	0.000	0.000
137	A	291	VAL	0	0.002	-0.001	25.403	0.013	0.013	0.000	0.000	0.000	0.000
138	A	292	PHE	0	-0.027	-0.005	28.648	0.007	0.007	0.000	0.000	0.000	0.000
139	A	293	ASN	0	0.000	0.007	29.046	0.004	0.004	0.000	0.000	0.000	0.000
140	A	294	ALA	0	0.026	0.010	29.980	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	295	GLU	-1	-0.921	-0.980	30.551	0.003	0.003	0.000	0.000	0.000	0.000
142	A	296	THR	0	-0.018	-0.012	34.140	0.001	0.001	0.000	0.000	0.000	0.000
143	A	297	GLY	0	0.009	0.029	35.187	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	298	THR	0	-0.026	-0.039	34.811	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	299	TRP	0	-0.029	-0.006	31.343	0.001	0.001	0.000	0.000	0.000	0.000
146	A	300	GLU	-1	-0.831	-0.923	32.780	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	301	CYS	0	-0.042	-0.008	33.035	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	302	GLY	0	0.057	0.020	33.836	0.000	0.000	0.000	0.000	0.000	0.000
149	A	303	ARG	1	0.816	0.903	35.063	0.030	0.030	0.000	0.000	0.000	0.000
150	A	304	LEU	0	-0.016	0.005	38.014	0.003	0.003	0.000	0.000	0.000	0.000
151	A	305	SER	0	-0.015	0.002	37.452	0.001	0.001	0.000	0.000	0.000	0.000
152	A	306	TYR	0	-0.031	-0.036	36.609	0.000	0.000	0.000	0.000	0.000	0.000
153	A	307	CYS	0	0.007	0.018	37.727	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	308	LEU	0	0.009	-0.005	36.755	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	309	GLU	-1	-0.781	-0.897	40.515	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	310	ASP	-1	-0.793	-0.901	44.082	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	311	THR	0	-0.076	-0.033	44.197	0.001	0.001	0.000	0.000	0.000	0.000
158	A	312	ALA	0	-0.005	-0.011	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	313	GLY	0	0.018	0.027	42.664	0.000	0.000	0.000	0.000	0.000	0.000
160	A	314	GLY	0	0.012	0.000	42.213	0.004	0.004	0.000	0.000	0.000	0.000
161	A	315	PHE	0	0.025	0.004	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	316	GLN	0	-0.014	-0.003	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	317	GLN	0	0.010	0.010	39.727	0.000	0.000	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.041	0.020	37.665	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	319	LEU	0	-0.043	-0.033	33.940	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	320	LEU	0	-0.040	-0.008	36.418	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	321	GLU	-1	-0.775	-0.851	37.253	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	322	PRO	0	0.001	-0.006	34.423	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	323	MET	0	0.029	0.012	33.024	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	324	LEU	0	0.019	0.006	32.542	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	325	LYS	1	0.886	0.936	30.771	0.076	0.076	0.000	0.000	0.000	0.000
172	A	326	PHE	0	-0.010	-0.016	25.823	0.001	0.001	0.000	0.000	0.000	0.000
173	A	327	HIS	0	0.034	0.025	28.007	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	328	TYR	0	0.017	0.004	28.123	0.001	0.001	0.000	0.000	0.000	0.000
175	A	329	MET	0	-0.105	-0.052	26.812	0.006	0.006	0.000	0.000	0.000	0.000
176	A	330	LEU	0	-0.007	0.001	21.744	0.001	0.001	0.000	0.000	0.000	0.000
177	A	331	LYS	1	0.886	0.948	23.087	0.046	0.046	0.000	0.000	0.000	0.000
178	A	332	LYS	1	0.938	0.971	23.746	0.018	0.018	0.000	0.000	0.000	0.000
179	A	333	LEU	0	-0.082	-0.044	19.570	0.015	0.015	0.000	0.000	0.000	0.000
180	A	334	GLN	0	-0.050	-0.020	19.083	0.014	0.014	0.000	0.000	0.000	0.000
181	A	335	LEU	0	-0.018	0.004	16.782	0.014	0.014	0.000	0.000	0.000	0.000
182	A	336	HIS	0	0.053	0.040	12.413	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	337	GLU	-1	-0.869	-0.939	16.168	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	338	GLU	-1	-0.843	-0.942	11.877	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	339	GLU	-1	-0.787	-0.862	12.770	-0.261	-0.261	0.000	0.000	0.000	0.000
186	A	340	TYR	0	0.012	-0.018	15.050	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	341	VAL	0	-0.024	-0.008	16.189	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	342	LEU	0	0.011	0.013	11.884	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	343	MET	0	-0.051	-0.016	16.426	0.009	0.009	0.000	0.000	0.000	0.000
190	A	344	GLN	0	-0.027	-0.020	19.294	0.031	0.031	0.000	0.000	0.000	0.000
191	A	345	ALA	0	0.026	0.024	17.958	0.016	0.016	0.000	0.000	0.000	0.000
192	A	346	ILE	0	-0.005	-0.009	16.134	0.011	0.011	0.000	0.000	0.000	0.000
193	A	347	SER	0	-0.025	-0.024	20.294	0.023	0.023	0.000	0.000	0.000	0.000
194	A	348	LEU	0	0.008	0.002	23.367	0.017	0.017	0.000	0.000	0.000	0.000
195	A	349	PHE	0	-0.012	-0.014	21.580	0.014	0.014	0.000	0.000	0.000	0.000
196	A	350	SER	0	0.004	-0.002	23.445	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	351	PRO	0	0.018	0.006	24.128	0.021	0.021	0.000	0.000	0.000	0.000
198	A	352	ASP	-1	-0.798	-0.874	27.010	-0.206	-0.206	0.000	0.000	0.000	0.000
199	A	353	ARG	1	0.745	0.853	26.601	0.224	0.224	0.000	0.000	0.000	0.000
200	A	354	PRO	0	-0.027	-0.033	31.626	0.000	0.000	0.000	0.000	0.000	0.000
201	A	355	GLY	0	0.000	0.005	35.417	0.003	0.003	0.000	0.000	0.000	0.000
202	A	356	VAL	0	-0.032	-0.002	29.490	0.001	0.001	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.022	0.000	32.914	0.005	0.005	0.000	0.000	0.000	0.000
204	A	358	GLN	0	-0.005	-0.012	29.094	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	359	HIS	0	-0.052	-0.036	28.296	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.956	0.959	23.584	0.309	0.309	0.000	0.000	0.000	0.000
207	A	361	VAL	0	-0.011	0.002	24.810	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	362	VAL	0	0.018	0.008	23.435	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.898	-0.949	22.694	-0.386	-0.386	0.000	0.000	0.000	0.000
210	A	364	GLN	0	0.046	0.024	20.038	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	365	LEU	0	-0.031	0.013	18.642	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	366	GLN	0	-0.034	-0.027	18.148	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	367	GLU	-1	-0.933	-0.962	15.939	-0.640	-0.640	0.000	0.000	0.000	0.000
214	A	368	GLN	0	-0.014	-0.014	14.036	-0.152	-0.152	0.000	0.000	0.000	0.000
215	A	369	PHE	0	0.037	0.019	13.262	-0.178	-0.178	0.000	0.000	0.000	0.000
216	A	370	ALA	0	0.000	-0.004	13.855	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	371	ILE	0	-0.015	-0.014	9.663	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	372	THR	0	-0.032	-0.027	9.325	-0.394	-0.394	0.000	0.000	0.000	0.000
219	A	373	LEU	0	-0.008	0.006	9.219	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.831	0.892	9.098	0.956	0.956	0.000	0.000	0.000	0.000
221	A	375	SER	0	0.018	-0.021	4.862	0.143	0.143	0.000	0.000	0.000	0.000
222	A	376	TYR	0	-0.057	-0.028	5.330	-0.435	-0.435	0.000	0.000	0.000	0.000
223	A	377	ILE	0	-0.002	-0.007	7.157	0.397	0.397	0.000	0.000	0.000	0.000
224	A	378	GLU	-1	-0.876	-0.918	5.640	-1.101	-1.101	0.000	0.000	0.000	0.000
225	A	379	CYS	0	-0.069	-0.012	2.592	0.935	-2.558	8.032	-2.197	-2.341	-0.011
226	A	380	ASN	0	-0.041	-0.010	4.837	0.773	0.892	-0.001	-0.007	-0.111	0.000
227	A	381	ARG	1	0.769	0.844	7.727	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	382	PRO	0	-0.015	-0.004	10.349	0.109	0.109	0.000	0.000	0.000	0.000
229	A	383	GLN	0	0.123	0.051	10.388	-0.251	-0.251	0.000	0.000	0.000	0.000
230	A	384	PRO	0	-0.016	-0.006	11.865	-0.114	-0.114	0.000	0.000	0.000	0.000
231	A	385	ALA	0	-0.019	-0.002	15.143	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	386	HIS	0	0.013	-0.005	12.737	-0.086	-0.086	0.000	0.000	0.000	0.000
233	A	387	ARG	1	0.938	0.990	13.000	-0.096	-0.096	0.000	0.000	0.000	0.000
234	A	388	PHE	0	0.004	-0.013	14.043	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	389	LEU	0	-0.001	0.006	14.053	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	390	PHE	0	0.092	0.044	12.861	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	391	LEU	0	0.019	0.008	14.974	0.004	0.004	0.000	0.000	0.000	0.000
238	A	392	LYS	1	0.933	0.970	18.160	0.053	0.053	0.000	0.000	0.000	0.000
239	A	393	ILE	0	0.060	0.035	15.740	0.012	0.012	0.000	0.000	0.000	0.000
240	A	394	MET	0	0.042	0.023	17.676	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	395	ALA	0	-0.014	0.006	20.397	0.015	0.015	0.000	0.000	0.000	0.000
242	A	396	MET	0	-0.029	-0.014	22.667	0.017	0.017	0.000	0.000	0.000	0.000
243	A	397	LEU	0	0.025	0.006	20.134	0.010	0.010	0.000	0.000	0.000	0.000
244	A	398	THR	0	-0.034	-0.018	24.164	0.005	0.005	0.000	0.000	0.000	0.000
245	A	399	GLU	-1	-0.895	-0.944	26.450	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	400	LEU	0	-0.038	-0.011	25.787	0.009	0.009	0.000	0.000	0.000	0.000
247	A	401	ARG	1	0.871	0.923	27.380	0.205	0.205	0.000	0.000	0.000	0.000
248	A	402	SER	0	-0.005	0.003	29.791	0.010	0.010	0.000	0.000	0.000	0.000
249	A	403	ILE	0	-0.001	-0.007	30.689	0.007	0.007	0.000	0.000	0.000	0.000
250	A	404	ASN	0	-0.040	-0.031	31.000	0.016	0.016	0.000	0.000	0.000	0.000
251	A	405	ALA	0	0.007	0.016	33.502	0.006	0.006	0.000	0.000	0.000	0.000
252	A	406	GLN	0	-0.035	-0.033	35.354	0.012	0.012	0.000	0.000	0.000	0.000
253	A	407	HIS	0	0.004	0.009	36.015	0.009	0.009	0.000	0.000	0.000	0.000
254	A	408	THR	0	-0.001	-0.006	36.643	0.005	0.005	0.000	0.000	0.000	0.000
255	A	409	GLN	0	-0.032	-0.022	39.243	0.009	0.009	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.760	0.885	39.033	0.071	0.071	0.000	0.000	0.000	0.000
257	A	411	LEU	0	-0.019	-0.003	39.944	0.004	0.004	0.000	0.000	0.000	0.000
258	A	412	LEU	0	0.016	-0.003	42.676	0.004	0.004	0.000	0.000	0.000	0.000
259	A	413	ARG	1	0.831	0.891	43.820	0.068	0.068	0.000	0.000	0.000	0.000
260	A	414	ILE	0	-0.006	-0.006	44.136	0.003	0.003	0.000	0.000	0.000	0.000
261	A	415	GLN	0	0.056	0.021	46.472	0.003	0.003	0.000	0.000	0.000	0.000
262	A	416	ASP	-1	-0.875	-0.919	48.453	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	417	ILE	0	0.024	0.019	51.377	0.002	0.002	0.000	0.000	0.000	0.000
264	A	418	HIS	0	-0.046	-0.026	49.856	0.005	0.005	0.000	0.000	0.000	0.000
265	A	419	PRO	0	0.010	0.020	49.691	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	420	PHE	0	-0.042	-0.025	43.009	0.002	0.002	0.000	0.000	0.000	0.000
267	A	421	ALA	0	-0.004	0.000	43.730	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	422	THR	0	0.013	-0.025	41.931	0.001	0.001	0.000	0.000	0.000	0.000
269	A	423	PRO	0	0.059	0.015	43.885	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	424	LEU	0	0.027	0.018	36.995	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	425	MET	0	-0.008	0.032	39.565	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	426	GLN	0	-0.040	-0.017	40.719	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	427	GLU	-1	-0.746	-0.857	40.733	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	428	LEU	0	-0.018	-0.015	34.837	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	429	PHE	0	0.035	0.005	36.285	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	430	GLY	0	-0.030	-0.002	39.943	0.001	0.001	0.000	0.000	0.000	0.000
277	A	431	ILE	0	-0.062	-0.012	42.515	0.004	0.004	0.000	0.000	0.000	0.000
278	A	432	THR	0	-0.014	-0.010	45.658	0.001	0.001	0.000	0.000	0.000	0.000
279	A	444	SER	0	0.095	0.042	43.779	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	445	LEU	0	-0.066	-0.018	37.328	0.005	0.005	0.000	0.000	0.000	0.000
281	A	446	THR	0	0.031	-0.011	39.239	0.005	0.005	0.000	0.000	0.000	0.000
282	A	447	GLU	-1	-0.974	-0.978	41.373	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	448	ARG	1	0.847	0.906	43.191	0.107	0.107	0.000	0.000	0.000	0.000
284	A	449	HIS	0	-0.043	-0.020	39.494	0.003	0.003	0.000	0.000	0.000	0.000
285	A	450	LYS	1	0.989	1.000	40.484	0.079	0.079	0.000	0.000	0.000	0.000
286	A	451	ILE	0	-0.041	-0.032	40.436	0.000	0.000	0.000	0.000	0.000	0.000
287	A	452	LEU	0	-0.008	-0.011	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	453	HIS	0	0.038	0.020	36.851	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	454	ARG	1	0.795	0.854	38.059	0.085	0.085	0.000	0.000	0.000	0.000
290	A	455	LEU	0	-0.021	-0.011	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	456	LEU	0	-0.009	-0.003	31.804	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	457	GLN	0	-0.031	-0.006	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	458	GLU	-1	-0.802	-0.841	34.916	-0.104	-0.104	0.000	0.000	0.000	0.000

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