FMO DATABASE

FMODB ID: 6YZ2Z

Calculation Name: 5CTR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CTR

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-09-22

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4330723.601013
FMO2-HF: Nuclear repulsion	4201539.442275
FMO2-HF: Total energy	-129184.158738
FMO2-MP2: Total energy	-129557.017812

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:279:GLU)

Summations of interaction energy for fragment #1(A:279:GLU)

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.
-70.817	-71.964	13.037	-6.177	-5.713	0.066

Interaction energy analysis for fragmet #1(A:279:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.886 / q_NPA : -0.942

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	281	VAL	0	0.087	0.022	3.203	1.882	4.139	0.099	-0.880	-1.477	0.002
4	A	282	ILE	0	0.078	0.056	4.816	2.376	2.573	-0.001	-0.007	-0.188	0.000
5	A	283	GLN	0	0.053	0.049	5.006	-6.256	-6.256	0.000	0.000	0.000	0.000
6	A	284	ASN	0	0.009	-0.017	1.722	-33.946	-37.622	12.940	-5.284	-3.980	0.064
7	A	285	TYR	0	-0.015	-0.016	5.039	-4.581	-4.506	-0.001	-0.006	-0.068	0.000
8	A	286	ASN	0	-0.003	-0.022	8.444	-3.208	-3.208	0.000	0.000	0.000	0.000
9	A	287	LYS	1	0.854	0.911	7.462	-33.776	-33.776	0.000	0.000	0.000	0.000
10	A	288	ALA	0	0.015	0.019	8.210	-2.049	-2.049	0.000	0.000	0.000	0.000
11	A	289	LEU	0	0.026	0.003	9.875	-2.557	-2.557	0.000	0.000	0.000	0.000
12	A	290	GLN	0	-0.069	-0.028	12.522	-2.095	-2.095	0.000	0.000	0.000	0.000
13	A	291	GLN	0	0.031	0.015	10.145	-3.712	-3.712	0.000	0.000	0.000	0.000
14	A	292	LEU	0	-0.003	0.008	14.175	-1.275	-1.275	0.000	0.000	0.000	0.000
15	A	293	GLU	-1	-0.847	-0.911	16.052	14.695	14.695	0.000	0.000	0.000	0.000
16	A	294	LYS	1	0.878	0.938	14.813	-21.340	-21.340	0.000	0.000	0.000	0.000
17	A	295	TYR	0	-0.029	-0.058	15.372	-0.191	-0.191	0.000	0.000	0.000	0.000
18	A	296	LYS	1	0.874	0.943	20.044	-15.173	-15.173	0.000	0.000	0.000	0.000
19	A	297	PRO	0	0.001	0.005	21.935	-0.510	-0.510	0.000	0.000	0.000	0.000
20	A	298	TYR	0	0.004	-0.002	22.919	-0.661	-0.661	0.000	0.000	0.000	0.000
21	A	299	GLU	-1	-0.739	-0.822	21.264	14.056	14.056	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.908	-0.937	24.560	10.497	10.497	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.004	-0.006	27.524	-0.430	-0.430	0.000	0.000	0.000	0.000
24	A	302	LEU	0	-0.043	-0.016	25.011	-0.347	-0.347	0.000	0.000	0.000	0.000
25	A	303	LEU	0	-0.050	-0.023	28.177	-0.241	-0.241	0.000	0.000	0.000	0.000
26	A	304	GLN	0	-0.075	-0.052	30.250	-0.459	-0.459	0.000	0.000	0.000	0.000
27	A	305	ALA	0	-0.044	0.000	32.986	-0.335	-0.335	0.000	0.000	0.000	0.000
28	A	306	GLU	-1	-0.924	-0.964	34.835	8.026	8.026	0.000	0.000	0.000	0.000
29	A	307	ALA	0	-0.014	-0.011	35.490	0.227	0.227	0.000	0.000	0.000	0.000
30	A	308	PRO	0	0.043	0.013	35.373	0.207	0.207	0.000	0.000	0.000	0.000
31	A	309	ARG	1	0.879	0.931	30.926	-9.555	-9.555	0.000	0.000	0.000	0.000
32	A	310	LEU	0	0.024	0.016	32.432	0.353	0.353	0.000	0.000	0.000	0.000
33	A	311	ALA	0	0.001	0.008	32.853	0.252	0.252	0.000	0.000	0.000	0.000
34	A	312	GLU	-1	-0.843	-0.940	30.485	9.666	9.666	0.000	0.000	0.000	0.000
35	A	313	TYR	0	-0.004	-0.006	26.479	0.735	0.735	0.000	0.000	0.000	0.000
36	A	314	GLN	0	-0.035	-0.017	28.312	0.365	0.365	0.000	0.000	0.000	0.000
37	A	315	ALA	0	0.035	0.028	29.222	0.274	0.274	0.000	0.000	0.000	0.000
38	A	316	TYR	0	-0.083	-0.068	20.826	0.739	0.739	0.000	0.000	0.000	0.000
39	A	317	ILE	0	-0.003	-0.013	24.361	0.635	0.635	0.000	0.000	0.000	0.000
40	A	318	ASP	-1	-0.829	-0.903	25.192	11.243	11.243	0.000	0.000	0.000	0.000
41	A	319	PHE	0	-0.064	-0.022	20.639	0.417	0.417	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.717	-0.848	18.845	18.057	18.057	0.000	0.000	0.000	0.000
43	A	321	MET	0	-0.055	-0.023	20.837	0.379	0.379	0.000	0.000	0.000	0.000
44	A	322	LYS	1	0.914	0.975	22.850	-13.010	-13.010	0.000	0.000	0.000	0.000
45	A	323	ILE	0	-0.075	-0.033	16.503	0.383	0.383	0.000	0.000	0.000	0.000
46	A	324	GLY	0	0.018	0.020	18.224	0.567	0.567	0.000	0.000	0.000	0.000
47	A	325	ASP	-1	-0.872	-0.942	13.577	23.797	23.797	0.000	0.000	0.000	0.000
48	A	326	PRO	0	0.016	-0.009	15.393	-0.780	-0.780	0.000	0.000	0.000	0.000
49	A	327	ALA	0	0.002	0.007	14.178	-0.942	-0.942	0.000	0.000	0.000	0.000
50	A	328	ARG	1	0.845	0.899	14.348	-20.058	-20.058	0.000	0.000	0.000	0.000
51	A	329	ILE	0	0.005	0.019	17.434	-1.099	-1.099	0.000	0.000	0.000	0.000
52	A	330	GLN	0	0.000	-0.006	19.916	-0.332	-0.332	0.000	0.000	0.000	0.000
53	A	331	LEU	0	-0.008	0.011	17.454	-0.692	-0.692	0.000	0.000	0.000	0.000
54	A	332	ILE	0	0.019	0.007	20.726	-0.739	-0.739	0.000	0.000	0.000	0.000
55	A	333	PHE	0	0.021	-0.002	22.865	-0.750	-0.750	0.000	0.000	0.000	0.000
56	A	334	GLU	-1	-0.776	-0.833	23.759	11.552	11.552	0.000	0.000	0.000	0.000
57	A	335	ARG	1	0.776	0.858	21.280	-14.373	-14.373	0.000	0.000	0.000	0.000
58	A	336	ALA	0	0.015	0.017	25.862	-0.442	-0.442	0.000	0.000	0.000	0.000
59	A	337	LEU	0	-0.053	-0.046	28.483	-0.472	-0.472	0.000	0.000	0.000	0.000
60	A	338	VAL	0	-0.057	-0.012	27.920	-0.329	-0.329	0.000	0.000	0.000	0.000
61	A	339	GLU	-1	-0.884	-0.911	30.718	9.179	9.179	0.000	0.000	0.000	0.000
62	A	340	ASN	0	-0.041	-0.021	32.537	-0.586	-0.586	0.000	0.000	0.000	0.000
63	A	341	CYS	0	0.014	0.012	34.234	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	342	LEU	0	0.036	0.005	35.121	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	343	VAL	0	0.044	0.023	35.698	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	344	PRO	0	0.060	0.024	36.011	0.323	0.323	0.000	0.000	0.000	0.000
67	A	345	ASP	-1	-0.904	-0.952	36.655	8.546	8.546	0.000	0.000	0.000	0.000
68	A	346	LEU	0	-0.048	-0.026	29.989	0.297	0.297	0.000	0.000	0.000	0.000
69	A	347	TRP	0	0.023	-0.002	31.072	0.564	0.564	0.000	0.000	0.000	0.000
70	A	348	ILE	0	-0.012	0.002	32.640	0.274	0.274	0.000	0.000	0.000	0.000
71	A	349	ARG	1	0.773	0.869	28.934	-10.577	-10.577	0.000	0.000	0.000	0.000
72	A	350	TYR	0	-0.010	-0.028	24.649	0.508	0.508	0.000	0.000	0.000	0.000
73	A	351	SER	0	0.054	-0.021	28.426	0.465	0.465	0.000	0.000	0.000	0.000
74	A	352	GLN	0	-0.022	-0.003	30.585	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	353	TYR	0	0.025	0.009	21.170	0.081	0.081	0.000	0.000	0.000	0.000
76	A	354	LEU	0	0.015	0.018	24.446	0.425	0.425	0.000	0.000	0.000	0.000
77	A	355	ASP	-1	-0.744	-0.850	26.651	10.450	10.450	0.000	0.000	0.000	0.000
78	A	356	ARG	1	0.868	0.940	28.393	-10.163	-10.163	0.000	0.000	0.000	0.000
79	A	357	GLN	0	-0.041	-0.015	22.845	0.031	0.031	0.000	0.000	0.000	0.000
80	A	358	LEU	0	0.006	0.002	20.634	0.110	0.110	0.000	0.000	0.000	0.000
81	A	359	LYS	1	0.832	0.925	23.177	-12.170	-12.170	0.000	0.000	0.000	0.000
82	A	360	VAL	0	0.050	0.027	21.918	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	361	LYS	1	0.943	0.978	25.352	-10.229	-10.229	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.868	-0.946	26.481	11.458	11.458	0.000	0.000	0.000	0.000
85	A	363	LEU	0	-0.036	-0.012	22.545	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	364	VAL	0	0.015	-0.017	26.533	-0.221	-0.221	0.000	0.000	0.000	0.000
87	A	365	LEU	0	0.003	0.005	28.913	-0.377	-0.377	0.000	0.000	0.000	0.000
88	A	366	SER	0	-0.028	0.001	28.729	-0.446	-0.446	0.000	0.000	0.000	0.000
89	A	367	VAL	0	-0.001	-0.009	27.347	-0.240	-0.240	0.000	0.000	0.000	0.000
90	A	368	HIS	0	0.018	0.018	30.554	-0.406	-0.406	0.000	0.000	0.000	0.000
91	A	369	ASN	0	-0.020	0.001	33.954	-0.312	-0.312	0.000	0.000	0.000	0.000
92	A	370	ARG	1	0.818	0.854	27.461	-11.448	-11.448	0.000	0.000	0.000	0.000
93	A	371	ALA	0	0.044	0.037	34.187	-0.141	-0.141	0.000	0.000	0.000	0.000
94	A	372	ILE	0	-0.029	0.002	35.627	-0.214	-0.214	0.000	0.000	0.000	0.000
95	A	373	ARG	1	0.888	0.934	34.246	-9.258	-9.258	0.000	0.000	0.000	0.000
96	A	374	ASN	0	-0.070	-0.033	35.154	-0.184	-0.184	0.000	0.000	0.000	0.000
97	A	375	CYS	0	-0.036	0.005	38.576	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	376	PRO	0	0.038	0.019	40.517	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	377	TRP	0	0.078	0.030	41.496	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	378	THR	0	0.002	0.005	41.428	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	379	VAL	0	0.036	0.027	42.701	0.169	0.169	0.000	0.000	0.000	0.000
102	A	380	ALA	0	0.035	0.029	40.239	0.139	0.139	0.000	0.000	0.000	0.000
103	A	381	LEU	0	-0.053	-0.022	36.329	0.206	0.206	0.000	0.000	0.000	0.000
104	A	382	TRP	0	0.030	-0.001	38.717	0.223	0.223	0.000	0.000	0.000	0.000
105	A	383	SER	0	-0.028	-0.025	41.283	0.133	0.133	0.000	0.000	0.000	0.000
106	A	384	ARG	1	0.890	0.917	35.532	-8.752	-8.752	0.000	0.000	0.000	0.000
107	A	385	TYR	0	0.046	0.034	35.863	0.311	0.311	0.000	0.000	0.000	0.000
108	A	386	LEU	0	0.028	0.000	37.721	0.123	0.123	0.000	0.000	0.000	0.000
109	A	387	LEU	0	-0.009	0.011	36.428	0.059	0.059	0.000	0.000	0.000	0.000
110	A	388	ALA	0	-0.009	0.002	33.526	0.114	0.114	0.000	0.000	0.000	0.000
111	A	389	MET	0	-0.050	-0.027	34.678	0.187	0.187	0.000	0.000	0.000	0.000
112	A	390	GLU	-1	-0.806	-0.887	36.823	7.856	7.856	0.000	0.000	0.000	0.000
113	A	391	ARG	1	0.761	0.856	32.428	-9.647	-9.647	0.000	0.000	0.000	0.000
114	A	392	HIS	0	-0.042	-0.011	28.643	0.150	0.150	0.000	0.000	0.000	0.000
115	A	393	GLY	0	-0.014	0.002	33.761	0.101	0.101	0.000	0.000	0.000	0.000
116	A	394	VAL	0	-0.057	-0.022	35.817	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	395	ASP	-1	-0.787	-0.903	37.967	7.329	7.329	0.000	0.000	0.000	0.000
118	A	396	HIS	0	0.003	-0.011	41.297	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	397	GLN	0	-0.012	-0.019	44.441	-0.186	-0.186	0.000	0.000	0.000	0.000
120	A	398	VAL	0	-0.013	-0.013	39.720	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	399	ILE	0	0.018	0.009	39.885	0.042	0.042	0.000	0.000	0.000	0.000
122	A	400	SER	0	0.019	0.018	42.808	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	401	VAL	0	-0.004	-0.002	44.518	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	402	THR	0	-0.036	-0.027	41.002	0.006	0.006	0.000	0.000	0.000	0.000
125	A	403	PHE	0	0.025	0.013	44.149	0.030	0.030	0.000	0.000	0.000	0.000
126	A	404	GLU	-1	-0.783	-0.871	46.491	6.214	6.214	0.000	0.000	0.000	0.000
127	A	405	LYS	1	0.878	0.944	45.205	-6.945	-6.945	0.000	0.000	0.000	0.000
128	A	406	ALA	0	0.031	0.022	45.312	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	407	LEU	0	-0.015	-0.001	46.861	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	408	ASN	0	-0.120	-0.056	49.702	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.019	0.013	46.564	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	410	GLY	0	-0.007	-0.007	48.334	-0.142	-0.142	0.000	0.000	0.000	0.000
133	A	411	PHE	0	-0.062	-0.038	45.895	0.137	0.137	0.000	0.000	0.000	0.000
134	A	412	ILE	0	0.010	-0.017	48.919	-0.138	-0.138	0.000	0.000	0.000	0.000
135	A	413	GLN	0	-0.055	-0.024	50.123	-0.197	-0.197	0.000	0.000	0.000	0.000
136	A	414	ALA	0	0.086	0.049	52.943	0.067	0.067	0.000	0.000	0.000	0.000
137	A	415	THR	0	0.023	-0.004	51.359	0.002	0.002	0.000	0.000	0.000	0.000
138	A	416	ASP	-1	-0.806	-0.895	48.976	6.712	6.712	0.000	0.000	0.000	0.000
139	A	417	TYR	0	0.053	0.009	49.568	0.095	0.095	0.000	0.000	0.000	0.000
140	A	418	VAL	0	0.004	0.004	52.084	0.011	0.011	0.000	0.000	0.000	0.000
141	A	419	GLU	-1	-0.909	-0.937	44.723	7.388	7.388	0.000	0.000	0.000	0.000
142	A	420	ILE	0	0.009	-0.002	45.286	0.140	0.140	0.000	0.000	0.000	0.000
143	A	421	TRP	0	0.024	0.011	47.970	0.105	0.105	0.000	0.000	0.000	0.000
144	A	422	GLN	0	-0.029	-0.005	48.258	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	423	ALA	0	-0.035	-0.022	44.212	0.061	0.061	0.000	0.000	0.000	0.000
146	A	424	TYR	0	-0.017	-0.017	45.652	0.076	0.076	0.000	0.000	0.000	0.000
147	A	425	LEU	0	0.017	0.005	47.412	0.003	0.003	0.000	0.000	0.000	0.000
148	A	426	ASP	-1	-0.803	-0.870	45.824	7.006	7.006	0.000	0.000	0.000	0.000
149	A	427	TYR	0	0.023	0.028	42.566	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	428	LEU	0	-0.011	-0.016	45.492	0.029	0.029	0.000	0.000	0.000	0.000
151	A	429	ARG	1	0.848	0.909	46.040	-6.908	-6.908	0.000	0.000	0.000	0.000
152	A	430	ARG	1	0.713	0.834	42.433	-7.579	-7.579	0.000	0.000	0.000	0.000
153	A	431	ARG	1	0.826	0.913	45.349	-6.681	-6.681	0.000	0.000	0.000	0.000
154	A	432	VAL	0	-0.039	0.001	47.048	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	433	ASP	-1	-0.807	-0.873	49.477	6.482	6.482	0.000	0.000	0.000	0.000
156	A	434	PHE	0	0.009	-0.040	50.576	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	435	LYS	1	0.795	0.886	49.058	-6.593	-6.593	0.000	0.000	0.000	0.000
158	A	436	GLN	0	-0.067	-0.024	52.547	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	437	ASP	-1	-0.860	-0.921	56.579	5.382	5.382	0.000	0.000	0.000	0.000
160	A	438	SER	0	-0.071	-0.054	59.321	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	439	SER	0	0.024	0.027	54.014	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	440	LYS	1	0.870	0.911	51.997	-6.259	-6.259	0.000	0.000	0.000	0.000
163	A	441	GLU	-1	-0.841	-0.919	49.942	6.233	6.233	0.000	0.000	0.000	0.000
164	A	442	LEU	0	0.022	0.010	52.841	0.045	0.045	0.000	0.000	0.000	0.000
165	A	443	GLU	-1	-0.822	-0.909	55.200	5.414	5.414	0.000	0.000	0.000	0.000
166	A	444	GLU	-1	-0.806	-0.869	51.556	6.322	6.322	0.000	0.000	0.000	0.000
167	A	445	LEU	0	-0.016	-0.004	51.564	0.024	0.024	0.000	0.000	0.000	0.000
168	A	446	ARG	1	0.818	0.875	54.133	-5.495	-5.495	0.000	0.000	0.000	0.000
169	A	447	ALA	0	-0.023	-0.008	57.098	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	448	ALA	0	-0.004	-0.001	53.491	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	449	PHE	0	0.034	0.001	53.980	0.022	0.022	0.000	0.000	0.000	0.000
172	A	450	THR	0	-0.050	-0.018	57.128	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	451	ARG	1	0.887	0.913	53.130	-6.052	-6.052	0.000	0.000	0.000	0.000
174	A	452	ALA	0	-0.001	0.005	55.209	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	453	LEU	0	-0.033	-0.031	56.960	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	454	GLU	-1	-0.959	-0.971	60.017	5.228	5.228	0.000	0.000	0.000	0.000
177	A	455	TYR	0	0.051	0.025	54.747	0.015	0.015	0.000	0.000	0.000	0.000
178	A	456	LEU	0	-0.051	-0.045	55.310	0.029	0.029	0.000	0.000	0.000	0.000
179	A	457	LYS	1	0.901	0.950	59.188	-4.884	-4.884	0.000	0.000	0.000	0.000
180	A	458	GLN	0	-0.022	0.009	61.704	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	459	GLU	-1	-0.785	-0.905	58.574	5.503	5.503	0.000	0.000	0.000	0.000
182	A	460	VAL	0	-0.087	-0.048	56.352	0.040	0.040	0.000	0.000	0.000	0.000
183	A	461	GLU	-1	-0.919	-0.964	58.974	5.027	5.027	0.000	0.000	0.000	0.000
184	A	462	GLU	-1	-0.976	-0.963	62.454	4.985	4.985	0.000	0.000	0.000	0.000
185	A	463	ARG	1	0.854	0.942	53.307	-6.004	-6.004	0.000	0.000	0.000	0.000
186	A	464	PHE	0	-0.067	-0.047	54.411	0.041	0.041	0.000	0.000	0.000	0.000
187	A	465	ASN	0	-0.073	-0.032	60.596	-0.105	-0.105	0.000	0.000	0.000	0.000
188	A	466	GLU	-1	-0.946	-0.963	59.169	5.427	5.427	0.000	0.000	0.000	0.000
189	A	467	SER	0	-0.011	0.003	61.703	0.050	0.050	0.000	0.000	0.000	0.000
190	A	468	GLY	0	0.051	0.001	57.881	0.040	0.040	0.000	0.000	0.000	0.000
191	A	469	ASP	-1	-0.831	-0.914	57.089	5.840	5.840	0.000	0.000	0.000	0.000
192	A	470	PRO	0	0.026	0.035	58.129	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	471	SER	0	0.025	0.007	57.784	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	472	CYS	0	-0.043	-0.025	59.906	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	473	VAL	0	0.044	-0.003	53.886	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	474	ILE	0	0.003	0.010	54.184	0.065	0.065	0.000	0.000	0.000	0.000
197	A	475	MET	0	-0.016	-0.007	56.237	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	476	GLN	0	-0.006	0.000	57.179	0.035	0.035	0.000	0.000	0.000	0.000
199	A	477	ASN	0	-0.010	0.009	52.235	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	478	TRP	0	0.020	0.013	55.451	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	479	ALA	0	0.026	0.004	57.518	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	480	ARG	1	0.824	0.885	54.466	-5.935	-5.935	0.000	0.000	0.000	0.000
203	A	481	ILE	0	-0.030	-0.012	52.564	0.015	0.015	0.000	0.000	0.000	0.000
204	A	482	GLU	-1	-0.786	-0.892	56.052	5.425	5.425	0.000	0.000	0.000	0.000
205	A	483	ALA	0	0.038	0.028	59.485	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	484	ARG	1	0.838	0.912	54.087	-5.892	-5.892	0.000	0.000	0.000	0.000
207	A	485	LEU	0	-0.084	-0.044	52.109	0.025	0.025	0.000	0.000	0.000	0.000
208	A	486	CYS	0	-0.017	0.002	56.058	0.045	0.045	0.000	0.000	0.000	0.000
209	A	487	ASN	0	-0.037	-0.002	58.789	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	488	ASN	0	0.021	0.012	61.612	-0.181	-0.181	0.000	0.000	0.000	0.000
211	A	489	MET	0	0.078	0.023	63.468	0.065	0.065	0.000	0.000	0.000	0.000
212	A	490	GLN	0	-0.061	-0.035	65.461	0.010	0.010	0.000	0.000	0.000	0.000
213	A	491	LYS	1	0.945	0.996	62.935	-5.191	-5.191	0.000	0.000	0.000	0.000
214	A	492	ALA	0	0.038	0.012	62.817	0.023	0.023	0.000	0.000	0.000	0.000
215	A	493	ARG	1	0.804	0.877	64.127	-4.714	-4.714	0.000	0.000	0.000	0.000
216	A	494	GLU	-1	-0.903	-0.941	67.036	4.814	4.814	0.000	0.000	0.000	0.000
217	A	495	LEU	0	-0.010	-0.001	61.373	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	496	TRP	0	0.046	-0.003	60.485	0.011	0.011	0.000	0.000	0.000	0.000
219	A	497	ASP	-1	-0.925	-0.949	65.735	4.552	4.552	0.000	0.000	0.000	0.000
220	A	498	SER	0	0.028	0.015	65.970	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	499	ILE	0	-0.029	-0.016	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	500	MET	0	-0.035	-0.018	65.484	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	501	THR	0	-0.029	-0.025	68.411	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	502	ARG	1	0.861	0.938	64.549	-5.035	-5.035	0.000	0.000	0.000	0.000
225	A	503	GLY	0	0.021	0.026	67.394	0.037	0.037	0.000	0.000	0.000	0.000
226	A	504	ASN	0	-0.061	-0.049	63.884	0.059	0.059	0.000	0.000	0.000	0.000
227	A	505	ALA	0	0.037	0.011	66.783	0.023	0.023	0.000	0.000	0.000	0.000
228	A	506	LYS	1	0.904	0.972	67.469	-4.883	-4.883	0.000	0.000	0.000	0.000
229	A	507	TYR	0	0.024	0.021	64.640	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	508	ALA	0	0.028	0.007	66.101	0.003	0.003	0.000	0.000	0.000	0.000
231	A	509	ASN	0	0.011	-0.024	60.637	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	510	MET	0	0.006	0.023	60.678	0.076	0.076	0.000	0.000	0.000	0.000
233	A	511	TRP	0	0.026	-0.002	63.711	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	512	LEU	0	-0.027	-0.006	63.349	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	513	GLU	-1	-0.882	-0.913	57.727	5.709	5.709	0.000	0.000	0.000	0.000
236	A	514	TYR	0	-0.064	-0.051	61.659	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	515	TYR	0	0.012	-0.011	64.343	0.011	0.011	0.000	0.000	0.000	0.000
238	A	516	ASN	0	0.009	-0.011	60.497	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	517	LEU	0	-0.017	0.012	59.232	0.055	0.055	0.000	0.000	0.000	0.000
240	A	518	GLU	-1	-0.767	-0.861	61.950	4.825	4.825	0.000	0.000	0.000	0.000
241	A	519	ARG	1	0.898	0.941	61.927	-5.199	-5.199	0.000	0.000	0.000	0.000
242	A	520	ALA	0	-0.063	-0.011	60.268	0.000	0.000	0.000	0.000	0.000	0.000
243	A	521	HIS	0	0.034	0.014	58.687	0.126	0.126	0.000	0.000	0.000	0.000
244	A	522	GLY	0	0.033	0.032	63.603	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	523	ASP	-1	-0.841	-0.898	67.210	4.547	4.547	0.000	0.000	0.000	0.000
246	A	524	THR	0	0.074	-0.009	70.271	0.020	0.020	0.000	0.000	0.000	0.000
247	A	525	GLN	0	-0.003	0.002	71.949	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	526	HIS	0	-0.066	-0.073	70.888	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	527	CYS	0	-0.005	0.014	68.765	0.037	0.037	0.000	0.000	0.000	0.000
250	A	528	ARG	1	0.858	0.923	70.894	-4.247	-4.247	0.000	0.000	0.000	0.000
251	A	529	LYS	1	0.864	0.933	74.302	-4.383	-4.383	0.000	0.000	0.000	0.000
252	A	530	ALA	0	0.028	0.028	70.133	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	531	LEU	0	0.031	0.020	69.113	0.006	0.006	0.000	0.000	0.000	0.000
254	A	532	HIS	0	0.028	-0.007	72.473	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	533	ARG	1	0.894	0.951	73.560	-4.386	-4.386	0.000	0.000	0.000	0.000
256	A	534	ALA	0	0.049	0.019	70.389	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	535	VAL	0	0.019	0.024	72.250	0.011	0.011	0.000	0.000	0.000	0.000
258	A	536	GLN	0	-0.038	-0.026	74.518	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	537	CYS	0	-0.077	-0.028	72.883	-0.051	-0.051	0.000	0.000	0.000	0.000
260	A	538	THR	0	-0.017	-0.008	69.533	0.046	0.046	0.000	0.000	0.000	0.000
261	A	539	SER	0	-0.095	-0.063	70.673	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	540	ASP	-1	-0.840	-0.893	66.018	4.908	4.908	0.000	0.000	0.000	0.000
263	A	541	TYR	0	-0.009	-0.018	64.138	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	542	PRO	0	0.026	0.006	69.216	0.029	0.029	0.000	0.000	0.000	0.000
265	A	543	GLU	-1	-0.813	-0.921	71.432	4.476	4.476	0.000	0.000	0.000	0.000
266	A	544	HIS	0	0.012	0.022	63.618	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	545	VAL	0	-0.012	-0.021	68.076	0.014	0.014	0.000	0.000	0.000	0.000
268	A	546	CYS	0	-0.054	-0.029	69.948	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	547	GLU	-1	-0.913	-0.944	68.879	4.708	4.708	0.000	0.000	0.000	0.000
270	A	548	VAL	0	-0.023	-0.009	66.486	0.006	0.006	0.000	0.000	0.000	0.000
271	A	549	LEU	0	-0.015	-0.009	69.443	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	550	LEU	0	0.013	-0.002	72.559	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	551	THR	0	-0.060	-0.044	68.365	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	552	MET	0	-0.005	0.008	70.226	0.031	0.031	0.000	0.000	0.000	0.000
275	A	553	GLU	-1	-0.731	-0.859	71.526	4.298	4.298	0.000	0.000	0.000	0.000
276	A	554	ARG	1	0.905	0.973	72.766	-4.456	-4.456	0.000	0.000	0.000	0.000
277	A	555	THR	0	-0.068	-0.030	69.332	0.001	0.001	0.000	0.000	0.000	0.000
278	A	556	GLU	-1	-0.939	-0.953	70.345	4.671	4.671	0.000	0.000	0.000	0.000
279	A	557	GLY	0	-0.052	-0.005	73.723	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	558	SER	0	-0.067	-0.054	76.992	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	559	LEU	0	0.021	-0.005	80.586	0.022	0.022	0.000	0.000	0.000	0.000
282	A	560	GLU	-1	-0.896	-0.951	82.877	3.755	3.755	0.000	0.000	0.000	0.000
283	A	561	ASP	-1	-0.857	-0.911	78.995	4.110	4.110	0.000	0.000	0.000	0.000
284	A	562	TRP	0	-0.025	-0.024	76.615	0.083	0.083	0.000	0.000	0.000	0.000
285	A	563	ASP	-1	-0.829	-0.919	80.229	3.886	3.886	0.000	0.000	0.000	0.000
286	A	564	ILE	0	-0.051	-0.019	81.556	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	565	ALA	0	-0.024	-0.013	77.613	0.010	0.010	0.000	0.000	0.000	0.000
288	A	566	VAL	0	0.031	0.029	79.662	0.032	0.032	0.000	0.000	0.000	0.000
289	A	567	GLN	0	0.031	0.039	81.255	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	568	LYS	1	0.882	0.944	79.941	-4.099	-4.099	0.000	0.000	0.000	0.000
291	A	569	THR	0	-0.041	-0.042	76.579	0.014	0.014	0.000	0.000	0.000	0.000
292	A	570	GLU	-1	-0.890	-0.934	79.252	3.889	3.889	0.000	0.000	0.000	0.000
293	A	571	THR	0	-0.070	-0.049	82.205	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	572	ARG	1	0.823	0.918	75.296	-4.306	-4.306	0.000	0.000	0.000	0.000
295	A	573	LEU	0	0.027	0.004	76.718	0.011	0.011	0.000	0.000	0.000	0.000
296	A	574	ALA	0	0.004	0.010	79.535	0.000	0.000	0.000	0.000	0.000	0.000
297	A	575	ARG	1	0.956	0.971	80.444	-4.030	-4.030	0.000	0.000	0.000	0.000
298	A	576	VAL	0	-0.005	-0.003	76.102	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	577	ASN	0	0.006	-0.005	79.445	0.023	0.023	0.000	0.000	0.000	0.000
300	A	578	GLU	-1	-0.773	-0.865	80.713	3.891	3.891	0.000	0.000	0.000	0.000
301	A	579	GLN	0	-0.037	-0.025	80.066	0.009	0.009	0.000	0.000	0.000	0.000
302	A	580	ARG	1	0.909	0.969	73.638	-4.363	-4.363	0.000	0.000	0.000	0.000
303	A	581	MET	0	0.028	0.008	79.971	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	582	LYS	1	0.882	0.932	82.801	-3.993	-3.993	0.000	0.000	0.000	0.000
305	A	583	ALA	0	-0.075	-0.028	79.712	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	584	ALA	0	-0.021	-0.014	81.734	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	585	GLU	-1	-0.967	-0.970	83.218	3.672	3.672	0.000	0.000	0.000	0.000
308	A	586	LYS	1	0.874	0.941	83.051	-3.755	-3.755	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:GLU)