FMO DATABASE

FMODB ID: MNMMZ

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	OptH
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	-4483738.963752
FMO2-HF: Nuclear repulsion	4362420.393898
FMO2-HF: Total energy	-121318.569853
FMO2-MP2: Total energy	-121666.076472

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.
-1.362	-4.343	9.162	-2.741	-3.439	-0.003

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 : 0.037 / q_NPA : -0.003

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	0.025	0.010	3.788	0.233	1.987	-0.011	-0.958	-0.785	0.005
4	A	145	GLU	-1	-0.851	-0.949	6.528	-0.435	-0.435	0.000	0.000	0.000	0.000
5	A	146	GLU	-1	-0.875	-0.941	8.969	-0.706	-0.706	0.000	0.000	0.000	0.000
6	A	147	GLN	0	0.030	0.021	6.494	-0.931	-0.931	0.000	0.000	0.000	0.000
7	A	148	ARG	1	0.870	0.932	6.072	1.225	1.225	0.000	0.000	0.000	0.000
8	A	149	MET	0	-0.015	-0.006	9.241	0.264	0.264	0.000	0.000	0.000	0.000
9	A	150	MET	0	0.012	0.040	12.287	0.066	0.066	0.000	0.000	0.000	0.000
10	A	151	ILE	0	0.001	-0.018	8.837	0.108	0.108	0.000	0.000	0.000	0.000
11	A	152	ARG	1	0.930	0.967	10.220	0.487	0.487	0.000	0.000	0.000	0.000
12	A	153	GLU	-1	-0.770	-0.859	14.699	-0.321	-0.321	0.000	0.000	0.000	0.000
13	A	154	LEU	0	-0.034	-0.014	15.060	0.053	0.053	0.000	0.000	0.000	0.000
14	A	155	MET	0	-0.006	-0.010	14.685	0.043	0.043	0.000	0.000	0.000	0.000
15	A	156	ASP	-1	-0.875	-0.919	17.702	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	157	ALA	0	0.066	0.009	20.379	0.032	0.032	0.000	0.000	0.000	0.000
17	A	158	GLN	0	0.006	0.017	20.521	0.025	0.025	0.000	0.000	0.000	0.000
18	A	159	MET	0	-0.050	-0.027	21.505	0.032	0.032	0.000	0.000	0.000	0.000
19	A	160	LYS	1	0.849	0.929	23.312	0.169	0.169	0.000	0.000	0.000	0.000
20	A	161	THR	0	-0.048	-0.032	25.371	0.008	0.008	0.000	0.000	0.000	0.000
21	A	162	PHE	0	-0.012	0.001	24.160	0.003	0.003	0.000	0.000	0.000	0.000
22	A	163	ASP	-1	-0.732	-0.832	27.197	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	164	THR	0	0.022	0.006	25.362	0.007	0.007	0.000	0.000	0.000	0.000
24	A	165	THR	0	0.004	0.016	28.769	0.004	0.004	0.000	0.000	0.000	0.000
25	A	166	PHE	0	-0.007	-0.018	31.284	0.004	0.004	0.000	0.000	0.000	0.000
26	A	167	SER	0	-0.021	-0.013	34.041	0.007	0.007	0.000	0.000	0.000	0.000
27	A	168	HIS	0	-0.063	-0.050	34.027	0.006	0.006	0.000	0.000	0.000	0.000
28	A	169	PHE	0	-0.027	0.023	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	170	LYS	1	0.932	0.945	38.217	0.052	0.052	0.000	0.000	0.000	0.000
30	A	171	ASN	0	-0.048	-0.028	41.984	0.000	0.000	0.000	0.000	0.000	0.000
31	A	172	PHE	0	0.011	0.030	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	173	ARG	1	0.843	0.892	44.567	0.064	0.064	0.000	0.000	0.000	0.000
33	A	174	LEU	0	0.006	-0.010	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	175	PRO	0	-0.003	0.007	47.296	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.017	0.012	50.497	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	VAL	0	-0.003	-0.014	54.061	0.000	0.000	0.000	0.000	0.000	0.000
37	A	178	LEU	0	-0.023	0.012	56.125	0.001	0.001	0.000	0.000	0.000	0.000
38	A	192	SER	0	0.069	0.026	62.485	0.000	0.000	0.000	0.000	0.000	0.000
39	A	193	ARG	1	0.938	0.971	61.330	0.041	0.041	0.000	0.000	0.000	0.000
40	A	194	GLU	-1	-0.904	-0.969	57.486	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	195	GLU	-1	-0.827	-0.930	57.440	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	196	ALA	0	-0.026	-0.005	57.472	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	197	ALA	0	-0.029	-0.014	55.771	0.000	0.000	0.000	0.000	0.000	0.000
44	A	198	LYS	1	0.877	0.928	53.173	0.057	0.057	0.000	0.000	0.000	0.000
45	A	199	TRP	0	0.071	0.027	52.430	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	200	SER	0	-0.055	-0.015	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	201	GLN	0	-0.049	-0.033	46.789	0.002	0.002	0.000	0.000	0.000	0.000
48	A	202	VAL	0	0.043	0.019	48.585	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	203	ARG	1	0.943	0.971	48.478	0.042	0.042	0.000	0.000	0.000	0.000
50	A	204	LYS	1	0.909	0.965	47.723	0.055	0.055	0.000	0.000	0.000	0.000
51	A	205	ASP	-1	-0.735	-0.862	44.734	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	206	LEU	0	-0.020	-0.021	43.920	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	207	CYS	0	-0.061	-0.016	45.166	0.002	0.002	0.000	0.000	0.000	0.000
54	A	208	SER	0	-0.001	-0.004	41.252	0.001	0.001	0.000	0.000	0.000	0.000
55	A	209	LEU	0	-0.043	-0.019	38.637	0.000	0.000	0.000	0.000	0.000	0.000
56	A	210	LYS	1	0.922	0.985	41.127	0.042	0.042	0.000	0.000	0.000	0.000
57	A	211	VAL	0	0.010	0.007	39.127	0.001	0.001	0.000	0.000	0.000	0.000
58	A	212	SER	0	-0.005	0.011	42.546	0.001	0.001	0.000	0.000	0.000	0.000
59	A	213	LEU	0	-0.026	-0.004	42.303	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	214	GLN	0	0.033	0.014	41.787	0.004	0.004	0.000	0.000	0.000	0.000
61	A	215	LEU	0	0.001	-0.019	41.841	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	216	ARG	1	0.846	0.927	37.423	0.033	0.033	0.000	0.000	0.000	0.000
63	A	217	GLY	0	0.025	0.005	42.929	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	218	GLU	-1	-0.893	-0.957	43.337	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	219	ASP	-1	-0.866	-0.917	44.716	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	220	GLY	0	0.008	0.018	45.530	0.002	0.002	0.000	0.000	0.000	0.000
67	A	221	SER	0	-0.110	-0.052	46.585	0.000	0.000	0.000	0.000	0.000	0.000
68	A	222	VAL	0	0.017	-0.013	45.167	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	223	TRP	0	0.008	0.024	46.897	0.001	0.001	0.000	0.000	0.000	0.000
70	A	224	ASN	0	0.001	-0.020	45.862	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	225	TYR	0	-0.019	-0.025	46.822	0.002	0.002	0.000	0.000	0.000	0.000
72	A	226	LYS	1	0.881	0.950	47.120	0.025	0.025	0.000	0.000	0.000	0.000
73	A	227	PRO	0	-0.020	0.004	46.777	0.000	0.000	0.000	0.000	0.000	0.000
74	A	228	PRO	0	0.002	0.009	49.774	0.002	0.002	0.000	0.000	0.000	0.000
75	A	229	ALA	0	-0.029	-0.026	51.747	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	230	ASP	-1	-0.887	-0.961	52.273	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	231	SER	0	-0.021	-0.005	54.115	0.002	0.002	0.000	0.000	0.000	0.000
78	A	232	GLY	0	-0.021	-0.008	57.563	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	233	GLY	0	-0.001	-0.036	56.366	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	234	LYS	1	0.885	0.941	54.770	0.047	0.047	0.000	0.000	0.000	0.000
81	A	235	GLU	-1	-0.761	-0.869	53.963	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	236	ILE	0	-0.031	-0.007	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	237	PHE	0	-0.018	-0.017	49.193	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	238	SER	0	-0.015	0.006	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	239	LEU	0	0.056	0.015	44.387	0.000	0.000	0.000	0.000	0.000	0.000
86	A	240	LEU	0	-0.022	0.012	44.791	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	241	PRO	0	0.007	-0.003	44.879	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	242	HIS	0	0.045	0.077	41.740	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	243	MET	0	0.035	0.015	40.474	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	244	ALA	0	-0.008	0.018	40.187	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	245	ASP	-1	-0.753	-0.857	40.853	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	246	MET	0	0.016	0.026	36.240	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	247	SER	0	-0.019	-0.028	36.144	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	248	THR	0	-0.038	-0.014	35.939	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	249	TYR	0	-0.065	-0.058	33.886	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	250	MET	0	0.008	0.003	29.877	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	251	PHE	0	0.008	-0.019	31.746	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	252	LYS	1	0.933	0.973	32.551	0.088	0.088	0.000	0.000	0.000	0.000
99	A	253	GLY	0	0.056	0.036	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	254	ILE	0	-0.009	-0.009	26.964	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	255	ILE	0	-0.010	-0.012	28.244	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	256	SER	0	-0.035	-0.024	29.627	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	257	PHE	0	-0.016	-0.003	20.660	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	258	ALA	0	0.049	0.011	24.896	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.841	0.926	25.852	0.134	0.134	0.000	0.000	0.000	0.000
106	A	260	VAL	0	-0.058	-0.008	23.333	0.003	0.003	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.027	0.002	20.646	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	262	SER	0	-0.034	-0.027	20.652	0.010	0.010	0.000	0.000	0.000	0.000
109	A	263	TYR	0	0.062	0.013	16.525	0.016	0.016	0.000	0.000	0.000	0.000
110	A	264	PHE	0	-0.017	-0.014	22.613	0.014	0.014	0.000	0.000	0.000	0.000
111	A	265	ARG	1	0.910	0.947	25.010	0.258	0.258	0.000	0.000	0.000	0.000
112	A	266	ASP	-1	-0.937	-0.958	24.800	-0.268	-0.268	0.000	0.000	0.000	0.000
113	A	267	LEU	0	-0.070	-0.018	26.038	0.008	0.008	0.000	0.000	0.000	0.000
114	A	268	PRO	0	0.029	0.019	29.138	0.015	0.015	0.000	0.000	0.000	0.000
115	A	269	ILE	0	0.040	0.016	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	270	GLU	-1	-0.851	-0.956	34.622	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	271	ASP	-1	-0.749	-0.878	30.570	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	272	GLN	0	-0.041	-0.031	29.685	0.002	0.002	0.000	0.000	0.000	0.000
119	A	273	ILE	0	-0.020	-0.021	31.362	0.000	0.000	0.000	0.000	0.000	0.000
120	A	274	SER	0	-0.009	-0.011	33.279	0.007	0.007	0.000	0.000	0.000	0.000
121	A	275	LEU	0	-0.018	0.000	26.874	0.003	0.003	0.000	0.000	0.000	0.000
122	A	276	LEU	0	0.000	0.007	29.207	0.000	0.000	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.849	0.931	31.202	0.137	0.137	0.000	0.000	0.000	0.000
124	A	278	GLY	0	-0.039	-0.021	31.853	0.006	0.006	0.000	0.000	0.000	0.000
125	A	279	ALA	0	0.011	0.007	27.262	0.001	0.001	0.000	0.000	0.000	0.000
126	A	280	ALA	0	0.012	0.013	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	281	PHE	0	0.024	0.002	30.645	0.002	0.002	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.729	-0.850	27.123	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	283	LEU	0	0.031	0.009	24.308	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	284	CYS	0	-0.052	-0.007	26.873	0.007	0.007	0.000	0.000	0.000	0.000
131	A	285	GLN	0	0.022	0.024	28.963	0.011	0.011	0.000	0.000	0.000	0.000
132	A	286	LEU	0	0.007	0.004	22.365	0.006	0.006	0.000	0.000	0.000	0.000
133	A	287	ARG	1	0.850	0.930	24.468	0.185	0.185	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.017	0.000	26.239	0.012	0.012	0.000	0.000	0.000	0.000
135	A	289	ASN	0	-0.014	0.008	24.894	0.006	0.006	0.000	0.000	0.000	0.000
136	A	290	THR	0	-0.058	-0.044	22.681	0.014	0.014	0.000	0.000	0.000	0.000
137	A	291	VAL	0	0.003	0.012	25.363	0.010	0.010	0.000	0.000	0.000	0.000
138	A	292	PHE	0	-0.041	-0.013	28.386	0.009	0.009	0.000	0.000	0.000	0.000
139	A	293	ASN	0	0.013	0.008	28.976	0.001	0.001	0.000	0.000	0.000	0.000
140	A	294	ALA	0	0.012	-0.018	29.770	0.000	0.000	0.000	0.000	0.000	0.000
141	A	295	GLU	-1	-0.922	-0.972	30.145	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	296	THR	0	-0.053	-0.032	33.889	0.000	0.000	0.000	0.000	0.000	0.000
143	A	297	GLY	0	-0.003	0.020	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	298	THR	0	-0.012	-0.018	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	299	TRP	0	-0.040	0.002	31.261	0.002	0.002	0.000	0.000	0.000	0.000
146	A	300	GLU	-1	-0.892	-0.969	32.326	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	301	CYS	0	-0.028	-0.009	32.432	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	302	GLY	0	0.085	0.046	33.613	0.001	0.001	0.000	0.000	0.000	0.000
149	A	303	ARG	1	0.804	0.892	35.134	0.032	0.032	0.000	0.000	0.000	0.000
150	A	304	LEU	0	-0.004	0.012	37.869	0.003	0.003	0.000	0.000	0.000	0.000
151	A	305	SER	0	-0.012	0.004	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	306	TYR	0	-0.040	-0.069	36.632	0.001	0.001	0.000	0.000	0.000	0.000
153	A	307	CYS	0	-0.002	0.007	37.619	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	308	LEU	0	0.011	-0.003	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	309	GLU	-1	-0.812	-0.955	40.266	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	310	ASP	-1	-0.894	-0.935	43.445	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	311	THR	0	-0.069	-0.035	44.089	0.002	0.002	0.000	0.000	0.000	0.000
158	A	312	ALA	0	-0.007	-0.010	43.288	0.000	0.000	0.000	0.000	0.000	0.000
159	A	313	GLY	0	0.030	0.027	42.942	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	314	GLY	0	0.019	0.014	42.595	0.003	0.003	0.000	0.000	0.000	0.000
161	A	315	PHE	0	0.052	0.001	35.482	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	316	GLN	0	-0.005	-0.004	38.514	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	317	GLN	0	0.026	0.018	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.048	0.035	38.134	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	319	LEU	0	-0.084	-0.041	33.935	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	320	LEU	0	-0.031	-0.012	36.427	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	321	GLU	-1	-0.818	-0.896	37.295	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	322	PRO	0	0.031	0.007	34.678	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	323	MET	0	0.023	0.020	33.136	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	324	LEU	0	0.020	0.002	32.629	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	325	LYS	1	0.964	0.986	31.531	0.088	0.088	0.000	0.000	0.000	0.000
172	A	326	PHE	0	-0.001	0.003	25.690	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	327	HIS	0	0.020	0.009	27.979	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	328	TYR	0	-0.003	-0.004	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	329	MET	0	-0.108	-0.048	26.331	0.005	0.005	0.000	0.000	0.000	0.000
176	A	330	LEU	0	0.007	-0.012	21.614	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	331	LYS	1	0.956	1.000	23.053	0.073	0.073	0.000	0.000	0.000	0.000
178	A	332	LYS	1	0.944	0.968	23.905	0.065	0.065	0.000	0.000	0.000	0.000
179	A	333	LEU	0	-0.107	-0.049	19.630	0.012	0.012	0.000	0.000	0.000	0.000
180	A	334	GLN	0	-0.044	-0.014	19.269	0.007	0.007	0.000	0.000	0.000	0.000
181	A	335	LEU	0	-0.022	-0.010	16.564	0.007	0.007	0.000	0.000	0.000	0.000
182	A	336	HIS	0	0.054	0.042	12.089	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	337	GLU	-1	-0.872	-0.939	16.001	-0.176	-0.176	0.000	0.000	0.000	0.000
184	A	338	GLU	-1	-0.851	-0.953	11.631	-0.265	-0.265	0.000	0.000	0.000	0.000
185	A	339	GLU	-1	-0.778	-0.850	12.662	-0.393	-0.393	0.000	0.000	0.000	0.000
186	A	340	TYR	0	0.005	-0.028	14.916	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	341	VAL	0	-0.025	-0.013	15.914	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	342	LEU	0	0.017	0.013	11.627	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	343	MET	0	-0.035	-0.012	16.143	0.010	0.010	0.000	0.000	0.000	0.000
190	A	344	GLN	0	-0.024	-0.015	18.964	0.043	0.043	0.000	0.000	0.000	0.000
191	A	345	ALA	0	0.022	0.025	17.888	0.023	0.023	0.000	0.000	0.000	0.000
192	A	346	ILE	0	-0.001	-0.007	16.082	0.012	0.012	0.000	0.000	0.000	0.000
193	A	347	SER	0	-0.015	0.000	20.244	0.026	0.026	0.000	0.000	0.000	0.000
194	A	348	LEU	0	-0.006	-0.006	23.240	0.024	0.024	0.000	0.000	0.000	0.000
195	A	349	PHE	0	-0.040	-0.021	21.320	0.023	0.023	0.000	0.000	0.000	0.000
196	A	350	SER	0	-0.012	-0.019	23.593	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	351	PRO	0	0.040	0.011	24.489	0.027	0.027	0.000	0.000	0.000	0.000
198	A	352	ASP	-1	-0.839	-0.917	27.475	-0.230	-0.230	0.000	0.000	0.000	0.000
199	A	353	ARG	1	0.740	0.883	27.156	0.248	0.248	0.000	0.000	0.000	0.000
200	A	354	PRO	0	0.001	-0.024	31.917	0.001	0.001	0.000	0.000	0.000	0.000
201	A	355	GLY	0	-0.013	-0.009	35.428	0.000	0.000	0.000	0.000	0.000	0.000
202	A	356	VAL	0	-0.009	0.014	29.916	0.002	0.002	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.018	-0.005	33.361	0.004	0.004	0.000	0.000	0.000	0.000
204	A	358	GLN	0	-0.030	-0.006	29.516	0.001	0.001	0.000	0.000	0.000	0.000
205	A	359	HIS	0	-0.029	-0.027	28.662	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.985	0.989	25.188	0.290	0.290	0.000	0.000	0.000	0.000
207	A	361	VAL	0	0.001	0.001	24.813	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	362	VAL	0	0.013	0.017	23.653	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.897	-0.950	22.991	-0.414	-0.414	0.000	0.000	0.000	0.000
210	A	364	GLN	0	0.029	0.003	20.487	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	365	LEU	0	-0.059	-0.015	18.918	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	366	GLN	0	-0.014	-0.018	18.367	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	367	GLU	-1	-0.914	-0.960	16.308	-0.709	-0.709	0.000	0.000	0.000	0.000
214	A	368	GLN	0	0.023	0.010	14.505	-0.178	-0.178	0.000	0.000	0.000	0.000
215	A	369	PHE	0	0.021	0.006	13.438	-0.191	-0.191	0.000	0.000	0.000	0.000
216	A	370	ALA	0	-0.010	-0.009	13.824	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	371	ILE	0	-0.016	-0.007	9.965	-0.102	-0.102	0.000	0.000	0.000	0.000
218	A	372	THR	0	0.015	0.002	9.289	-0.448	-0.448	0.000	0.000	0.000	0.000
219	A	373	LEU	0	-0.015	0.005	9.039	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.913	0.957	9.731	0.911	0.911	0.000	0.000	0.000	0.000
221	A	375	SER	0	0.041	0.009	5.140	0.059	0.059	0.000	0.000	0.000	0.000
222	A	376	TYR	0	-0.043	-0.036	5.465	-0.442	-0.442	0.000	0.000	0.000	0.000
223	A	377	ILE	0	-0.013	-0.012	7.148	0.410	0.410	0.000	0.000	0.000	0.000
224	A	378	GLU	-1	-0.974	-0.989	5.442	-1.555	-1.555	0.000	0.000	0.000	0.000
225	A	379	CYS	0	-0.095	-0.030	2.444	0.410	-4.476	9.174	-1.770	-2.517	-0.008
226	A	380	ASN	0	-0.059	-0.021	4.785	1.151	1.302	-0.001	-0.013	-0.137	0.000
227	A	381	ARG	1	0.763	0.847	7.496	0.200	0.200	0.000	0.000	0.000	0.000
228	A	382	PRO	0	-0.024	0.002	9.916	0.058	0.058	0.000	0.000	0.000	0.000
229	A	383	GLN	0	0.131	0.030	10.769	-0.196	-0.196	0.000	0.000	0.000	0.000
230	A	384	PRO	0	-0.018	-0.009	11.862	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	385	ALA	0	0.000	0.022	15.050	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	386	HIS	0	-0.018	-0.014	12.807	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	387	ARG	1	0.967	0.998	13.337	0.017	0.017	0.000	0.000	0.000	0.000
234	A	388	PHE	0	-0.024	-0.030	14.265	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	389	LEU	0	0.007	0.012	13.833	0.009	0.009	0.000	0.000	0.000	0.000
236	A	390	PHE	0	0.107	0.046	12.837	0.008	0.008	0.000	0.000	0.000	0.000
237	A	391	LEU	0	0.017	0.001	14.927	0.015	0.015	0.000	0.000	0.000	0.000
238	A	392	LYS	1	0.924	0.970	18.097	0.158	0.158	0.000	0.000	0.000	0.000
239	A	393	ILE	0	0.040	0.022	15.533	0.019	0.019	0.000	0.000	0.000	0.000
240	A	394	MET	0	0.033	0.019	17.555	0.008	0.008	0.000	0.000	0.000	0.000
241	A	395	ALA	0	-0.025	-0.007	20.265	0.022	0.022	0.000	0.000	0.000	0.000
242	A	396	MET	0	-0.017	-0.002	22.601	0.023	0.023	0.000	0.000	0.000	0.000
243	A	397	LEU	0	0.034	0.011	20.078	0.015	0.015	0.000	0.000	0.000	0.000
244	A	398	THR	0	-0.045	-0.012	24.077	0.010	0.010	0.000	0.000	0.000	0.000
245	A	399	GLU	-1	-0.910	-0.965	26.361	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	400	LEU	0	-0.054	-0.015	25.883	0.013	0.013	0.000	0.000	0.000	0.000
247	A	401	ARG	1	0.907	0.958	27.716	0.237	0.237	0.000	0.000	0.000	0.000
248	A	402	SER	0	-0.044	-0.017	29.803	0.013	0.013	0.000	0.000	0.000	0.000
249	A	403	ILE	0	0.036	0.006	30.520	0.010	0.010	0.000	0.000	0.000	0.000
250	A	404	ASN	0	-0.025	-0.017	31.332	0.020	0.020	0.000	0.000	0.000	0.000
251	A	405	ALA	0	-0.001	0.005	33.612	0.008	0.008	0.000	0.000	0.000	0.000
252	A	406	GLN	0	-0.035	-0.032	36.219	0.009	0.009	0.000	0.000	0.000	0.000
253	A	407	HIS	0	0.006	0.008	36.162	0.010	0.010	0.000	0.000	0.000	0.000
254	A	408	THR	0	0.013	0.010	36.829	0.006	0.006	0.000	0.000	0.000	0.000
255	A	409	GLN	0	-0.043	-0.024	39.309	0.010	0.010	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.810	0.908	38.810	0.090	0.090	0.000	0.000	0.000	0.000
257	A	411	LEU	0	-0.021	0.000	40.111	0.005	0.005	0.000	0.000	0.000	0.000
258	A	412	LEU	0	-0.003	-0.012	42.864	0.005	0.005	0.000	0.000	0.000	0.000
259	A	413	ARG	1	0.816	0.898	43.761	0.082	0.082	0.000	0.000	0.000	0.000
260	A	414	ILE	0	0.018	0.008	44.454	0.004	0.004	0.000	0.000	0.000	0.000
261	A	415	GLN	0	0.077	0.033	46.332	0.003	0.003	0.000	0.000	0.000	0.000
262	A	416	ASP	-1	-0.903	-0.928	48.292	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	417	ILE	0	-0.005	0.003	51.058	0.003	0.003	0.000	0.000	0.000	0.000
264	A	418	HIS	0	-0.056	-0.030	50.148	0.005	0.005	0.000	0.000	0.000	0.000
265	A	419	PRO	0	0.016	0.010	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	420	PHE	0	-0.060	-0.033	43.122	0.002	0.002	0.000	0.000	0.000	0.000
267	A	421	ALA	0	-0.024	-0.010	43.878	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	422	THR	0	-0.001	-0.035	41.585	0.002	0.002	0.000	0.000	0.000	0.000
269	A	423	PRO	0	0.052	0.014	43.926	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	424	LEU	0	0.008	0.007	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	425	MET	0	-0.009	0.020	39.441	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	426	GLN	0	-0.014	-0.011	40.736	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	427	GLU	-1	-0.712	-0.833	40.368	-0.108	-0.108	0.000	0.000	0.000	0.000
274	A	428	LEU	0	-0.035	-0.022	35.011	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	429	PHE	0	-0.019	-0.023	36.862	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	430	GLY	0	-0.044	-0.008	40.182	0.002	0.002	0.000	0.000	0.000	0.000
277	A	431	ILE	0	-0.048	-0.014	42.782	0.004	0.004	0.000	0.000	0.000	0.000
278	A	432	THR	0	-0.003	0.001	45.778	0.001	0.001	0.000	0.000	0.000	0.000
279	A	444	SER	0	0.093	0.026	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	445	LEU	0	-0.001	0.009	37.353	0.004	0.004	0.000	0.000	0.000	0.000
281	A	446	THR	0	0.046	0.026	39.664	0.002	0.002	0.000	0.000	0.000	0.000
282	A	447	GLU	-1	-0.937	-0.964	41.531	-0.086	-0.086	0.000	0.000	0.000	0.000
283	A	448	ARG	1	0.850	0.928	41.999	0.115	0.115	0.000	0.000	0.000	0.000
284	A	449	HIS	0	-0.074	-0.032	39.625	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	450	LYS	1	1.003	1.004	40.696	0.081	0.081	0.000	0.000	0.000	0.000
286	A	451	ILE	0	-0.068	-0.039	40.202	0.000	0.000	0.000	0.000	0.000	0.000
287	A	452	LEU	0	0.015	-0.012	34.634	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	453	HIS	0	0.023	0.013	36.872	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	454	ARG	1	0.927	0.968	38.149	0.084	0.084	0.000	0.000	0.000	0.000
290	A	455	LEU	0	-0.041	-0.029	35.712	0.000	0.000	0.000	0.000	0.000	0.000
291	A	456	LEU	0	-0.027	-0.021	31.725	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	457	GLN	0	-0.044	-0.009	34.110	0.000	0.000	0.000	0.000	0.000	0.000
293	A	458	GLU	-1	-0.928	-0.947	34.415	-0.103	-0.103	0.000	0.000	0.000	0.000

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