FMO DATABASE

FMODB ID: 5J8JZ

Calculation Name: 3B8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8O

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG01

Base Structure: X-ray

Registration Date: 2023-09-23

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2377263.661692
FMO2-HF: Nuclear repulsion	2287038.989893
FMO2-HF: Total energy	-90224.671799
FMO2-MP2: Total energy	-90486.947512

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:55:GLU)

Summations of interaction energy for fragment #1(A:55: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.
-23.409	-10.427	3.991	-7.661	-9.31	0.035

Interaction energy analysis for fragmet #1(A:55:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.961

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	57	SER	0	-0.027	-0.031	3.888	-3.284	-1.637	-0.019	-0.905	-0.723	0.002
4	A	58	SER	0	0.020	0.019	6.861	-2.255	-2.255	0.000	0.000	0.000	0.000
5	A	59	THR	0	-0.059	-0.050	10.330	-0.170	-0.170	0.000	0.000	0.000	0.000
6	A	60	ALA	0	-0.007	0.002	13.585	-0.382	-0.382	0.000	0.000	0.000	0.000
7	A	61	ILE	0	0.003	-0.006	16.941	0.040	0.040	0.000	0.000	0.000	0.000
8	A	62	THR	0	-0.033	-0.004	20.289	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	63	ASP	-1	-0.823	-0.892	23.076	9.914	9.914	0.000	0.000	0.000	0.000
10	A	64	ARG	1	0.892	0.912	26.701	-9.065	-9.065	0.000	0.000	0.000	0.000
11	A	65	PRO	0	-0.051	-0.009	29.491	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	66	THR	0	-0.010	-0.041	30.883	-0.263	-0.263	0.000	0.000	0.000	0.000
13	A	67	VAL	0	0.058	0.003	34.247	0.067	0.067	0.000	0.000	0.000	0.000
14	A	68	ASN	0	-0.004	-0.009	35.768	-0.193	-0.193	0.000	0.000	0.000	0.000
15	A	69	MET	0	-0.075	0.003	28.915	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	70	LEU	0	0.042	0.023	32.718	0.125	0.125	0.000	0.000	0.000	0.000
17	A	71	GLY	0	0.048	0.038	34.855	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	72	GLY	0	-0.023	-0.023	37.435	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	73	TYR	0	0.051	0.037	36.402	-0.176	-0.176	0.000	0.000	0.000	0.000
20	A	74	TYR	0	0.023	0.001	38.548	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	75	SER	0	-0.035	-0.034	39.783	-0.173	-0.173	0.000	0.000	0.000	0.000
22	A	76	GLN	0	0.061	0.040	41.790	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	77	GLN	0	0.087	0.044	39.377	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	78	GLN	0	-0.039	-0.034	42.307	0.015	0.015	0.000	0.000	0.000	0.000
25	A	79	PHE	0	-0.046	-0.010	44.822	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	80	LEU	0	0.022	-0.005	44.070	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	81	ARG	1	0.936	0.986	40.040	-7.224	-7.224	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.050	-0.008	46.888	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	83	LEU	0	-0.042	-0.029	49.824	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	84	ASP	-1	-1.020	-0.991	47.094	6.244	6.244	0.000	0.000	0.000	0.000
31	A	85	VAL	0	-0.006	0.004	50.653	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	95	PRO	0	0.013	0.012	38.120	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	96	SER	0	0.023	-0.004	37.042	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	97	VAL	0	0.050	0.031	36.964	0.106	0.106	0.000	0.000	0.000	0.000
35	A	98	MET	0	0.005	-0.012	33.768	0.134	0.134	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.885	-0.946	32.741	8.584	8.584	0.000	0.000	0.000	0.000
37	A	100	GLU	-1	-0.889	-0.954	32.558	8.396	8.396	0.000	0.000	0.000	0.000
38	A	101	ALA	0	-0.024	-0.002	31.659	0.151	0.151	0.000	0.000	0.000	0.000
39	A	102	TYR	0	-0.027	-0.013	24.889	0.330	0.330	0.000	0.000	0.000	0.000
40	A	103	LYS	1	0.943	0.980	27.725	-8.296	-8.296	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.822	-0.900	28.185	10.026	10.026	0.000	0.000	0.000	0.000
42	A	105	PHE	0	0.000	0.006	21.334	0.334	0.334	0.000	0.000	0.000	0.000
43	A	106	VAL	0	-0.029	-0.011	23.473	0.494	0.494	0.000	0.000	0.000	0.000
44	A	107	MET	0	-0.018	0.002	23.145	0.403	0.403	0.000	0.000	0.000	0.000
45	A	108	GLN	0	-0.036	-0.035	23.694	0.733	0.733	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.008	-0.004	18.546	0.562	0.562	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.006	0.037	18.844	0.815	0.815	0.000	0.000	0.000	0.000
48	A	111	SER	0	0.001	0.020	19.850	0.411	0.411	0.000	0.000	0.000	0.000
49	A	112	TRP	0	0.035	0.010	17.327	0.633	0.633	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.879	-0.937	19.487	12.035	12.035	0.000	0.000	0.000	0.000
51	A	114	THR	0	-0.043	-0.028	19.620	0.050	0.050	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.871	0.942	14.855	-15.630	-15.630	0.000	0.000	0.000	0.000
53	A	116	ARG	1	0.977	0.990	16.479	-12.347	-12.347	0.000	0.000	0.000	0.000
54	A	117	GLU	-1	-0.939	-0.989	18.378	11.960	11.960	0.000	0.000	0.000	0.000
55	A	118	PHE	0	-0.001	0.005	12.938	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	119	TRP	0	0.058	0.015	9.338	0.383	0.383	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.017	-0.009	15.449	0.176	0.176	0.000	0.000	0.000	0.000
58	A	121	GLN	0	-0.071	-0.022	18.486	0.029	0.029	0.000	0.000	0.000	0.000
59	A	122	THR	0	-0.033	0.016	13.273	0.200	0.200	0.000	0.000	0.000	0.000
60	A	123	ASP	-1	-0.916	-0.975	16.567	15.551	15.551	0.000	0.000	0.000	0.000
61	A	124	TYR	0	0.051	0.013	6.275	1.064	1.064	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.012	-0.042	12.647	0.528	0.528	0.000	0.000	0.000	0.000
63	A	126	LYS	1	0.938	0.959	13.606	-14.547	-14.547	0.000	0.000	0.000	0.000
64	A	127	GLN	0	-0.039	-0.018	14.000	0.785	0.785	0.000	0.000	0.000	0.000
65	A	128	ARG	1	0.857	0.937	7.814	-30.571	-30.571	0.000	0.000	0.000	0.000
66	A	129	MET	0	-0.092	-0.012	13.582	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	130	VAL	0	-0.032	-0.024	15.816	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	131	GLY	0	-0.005	0.006	18.499	-0.756	-0.756	0.000	0.000	0.000	0.000
69	A	132	ASN	0	-0.042	-0.015	20.046	-0.866	-0.866	0.000	0.000	0.000	0.000
70	A	133	SER	0	0.038	0.016	20.509	0.569	0.569	0.000	0.000	0.000	0.000
71	A	134	LYS	1	1.003	0.995	19.483	-14.283	-14.283	0.000	0.000	0.000	0.000
72	A	135	ALA	0	-0.022	-0.021	16.875	0.376	0.376	0.000	0.000	0.000	0.000
73	A	136	ASP	-1	-0.719	-0.859	16.391	17.277	17.277	0.000	0.000	0.000	0.000
74	A	137	ALA	0	-0.019	-0.001	16.924	0.460	0.460	0.000	0.000	0.000	0.000
75	A	138	ALA	0	-0.048	-0.027	15.616	0.118	0.118	0.000	0.000	0.000	0.000
76	A	139	LEU	0	0.069	0.040	10.436	0.636	0.636	0.000	0.000	0.000	0.000
77	A	140	LEU	0	-0.030	-0.012	12.276	0.856	0.856	0.000	0.000	0.000	0.000
78	A	141	ASP	-1	-0.932	-0.976	14.186	17.085	17.085	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.929	-0.960	7.771	29.401	29.401	0.000	0.000	0.000	0.000
80	A	143	MET	0	-0.041	-0.019	9.146	0.845	0.845	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.017	0.005	10.655	-0.153	-0.153	0.000	0.000	0.000	0.000
82	A	145	ASN	0	-0.064	-0.038	11.398	-1.090	-1.090	0.000	0.000	0.000	0.000
83	A	146	ASN	0	-0.004	0.010	6.404	0.662	0.662	0.000	0.000	0.000	0.000
84	A	147	ILE	0	-0.012	0.008	8.993	0.836	0.836	0.000	0.000	0.000	0.000
85	A	148	GLN	0	-0.002	-0.003	9.016	-0.466	-0.466	0.000	0.000	0.000	0.000
86	A	149	PHE	0	0.017	0.001	13.394	0.041	0.041	0.000	0.000	0.000	0.000
87	A	150	ILE	0	-0.047	-0.024	14.436	0.042	0.042	0.000	0.000	0.000	0.000
88	A	151	PRO	0	-0.021	0.001	18.752	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	152	GLY	0	0.026	-0.009	22.471	0.169	0.169	0.000	0.000	0.000	0.000
90	A	153	ASP	-1	-0.848	-0.881	24.320	9.544	9.544	0.000	0.000	0.000	0.000
91	A	154	PHE	0	-0.002	-0.029	27.364	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	155	THR	0	-0.074	-0.066	30.313	-0.286	-0.286	0.000	0.000	0.000	0.000
93	A	156	ARG	1	0.888	0.951	25.875	-10.449	-10.449	0.000	0.000	0.000	0.000
94	A	157	ALA	0	-0.016	-0.003	28.463	0.087	0.087	0.000	0.000	0.000	0.000
95	A	158	VAL	0	-0.039	0.001	22.227	0.212	0.212	0.000	0.000	0.000	0.000
96	A	159	ASN	0	0.026	0.009	23.661	-0.450	-0.450	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.755	-0.864	21.979	11.728	11.728	0.000	0.000	0.000	0.000
98	A	161	SER	0	-0.064	-0.036	17.473	0.313	0.313	0.000	0.000	0.000	0.000
99	A	162	VAL	0	0.021	0.017	14.477	0.035	0.035	0.000	0.000	0.000	0.000
100	A	163	LYS	1	0.951	0.971	7.965	-25.532	-25.532	0.000	0.000	0.000	0.000
101	A	164	LEU	0	-0.004	0.004	7.770	-0.598	-0.598	0.000	0.000	0.000	0.000
102	A	165	ILE	0	-0.015	-0.011	3.127	-0.565	0.263	0.513	-0.509	-0.831	0.005
103	A	166	ALA	0	-0.007	-0.009	4.089	-2.843	-2.535	-0.001	-0.044	-0.264	0.000
104	A	167	GLU	-1	-0.843	-0.939	2.483	42.581	44.899	1.301	-1.719	-1.900	-0.017
105	A	168	THR	0	-0.051	-0.060	3.195	7.398	8.219	0.093	-0.278	-0.636	-0.004
106	A	169	ALA	0	0.060	0.017	5.387	-2.946	-2.922	-0.001	-0.002	-0.020	0.000
107	A	170	PRO	0	0.050	0.009	7.871	-1.980	-1.980	0.000	0.000	0.000	0.000
108	A	171	ASP	-1	-0.876	-0.904	7.689	27.119	27.119	0.000	0.000	0.000	0.000
109	A	172	ALA	0	0.003	0.005	6.427	-1.958	-1.958	0.000	0.000	0.000	0.000
110	A	173	ASN	0	0.044	0.027	8.320	-2.604	-2.604	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.015	-0.012	11.898	-2.290	-2.290	0.000	0.000	0.000	0.000
112	A	175	LEU	0	0.006	0.017	9.293	-1.328	-1.328	0.000	0.000	0.000	0.000
113	A	176	LEU	0	0.004	0.015	11.843	-1.251	-1.251	0.000	0.000	0.000	0.000
114	A	177	ARG	1	0.827	0.880	13.357	-17.171	-17.171	0.000	0.000	0.000	0.000
115	A	178	GLN	0	-0.002	-0.002	15.888	-0.686	-0.686	0.000	0.000	0.000	0.000
116	A	179	TYR	0	-0.033	-0.055	14.894	-0.822	-0.822	0.000	0.000	0.000	0.000
117	A	180	VAL	0	-0.001	-0.008	16.797	-0.765	-0.765	0.000	0.000	0.000	0.000
118	A	181	ALA	0	-0.013	-0.006	19.011	-0.714	-0.714	0.000	0.000	0.000	0.000
119	A	182	PHE	0	-0.014	-0.006	19.524	-0.654	-0.654	0.000	0.000	0.000	0.000
120	A	183	ALA	0	0.020	0.011	20.392	-0.524	-0.524	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.032	-0.006	22.153	-0.606	-0.606	0.000	0.000	0.000	0.000
122	A	185	GLN	0	-0.021	0.003	24.638	-0.349	-0.349	0.000	0.000	0.000	0.000
123	A	186	ARG	1	0.854	0.931	23.045	-12.169	-12.169	0.000	0.000	0.000	0.000
124	A	187	ALA	0	0.023	0.014	26.426	-0.337	-0.337	0.000	0.000	0.000	0.000
125	A	188	ALA	0	-0.006	0.007	28.192	-0.377	-0.377	0.000	0.000	0.000	0.000
126	A	189	SER	0	-0.056	-0.037	29.633	-0.360	-0.360	0.000	0.000	0.000	0.000
127	A	190	HIS	0	0.084	0.050	30.622	-0.229	-0.229	0.000	0.000	0.000	0.000
128	A	191	LEU	0	-0.035	-0.011	31.711	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	192	ASN	0	-0.046	-0.046	34.279	-0.431	-0.431	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.915	-0.949	34.770	8.071	8.071	0.000	0.000	0.000	0.000
131	A	194	GLU	-1	-0.939	-0.960	35.857	7.595	7.595	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.048	-0.015	38.262	-0.262	-0.262	0.000	0.000	0.000	0.000
133	A	196	LYS	1	0.923	0.959	39.942	-7.455	-7.455	0.000	0.000	0.000	0.000
134	A	197	GLY	0	0.007	-0.001	41.006	-0.212	-0.212	0.000	0.000	0.000	0.000
135	A	198	ALA	0	0.030	0.013	42.449	-0.179	-0.179	0.000	0.000	0.000	0.000
136	A	199	TRP	0	-0.004	-0.017	44.189	-0.155	-0.155	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.009	0.000	45.685	-0.191	-0.191	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.009	0.016	46.849	-0.167	-0.167	0.000	0.000	0.000	0.000
139	A	202	ARG	1	0.920	0.947	48.376	-5.936	-5.936	0.000	0.000	0.000	0.000
140	A	203	THR	0	0.004	-0.014	49.702	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	204	ILE	0	-0.001	-0.004	50.464	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	205	GLN	0	-0.017	0.011	52.275	-0.212	-0.212	0.000	0.000	0.000	0.000
143	A	206	MET	0	0.047	0.023	54.408	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	207	LYS	1	0.921	0.961	54.742	-5.693	-5.693	0.000	0.000	0.000	0.000
145	A	208	ALA	0	-0.017	-0.015	57.560	-0.112	-0.112	0.000	0.000	0.000	0.000
146	A	209	GLN	0	-0.032	-0.015	58.876	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	210	VAL	0	0.054	0.027	60.506	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	211	LYS	1	0.913	0.968	62.143	-4.969	-4.969	0.000	0.000	0.000	0.000
149	A	212	ARG	1	0.983	0.983	59.718	-5.110	-5.110	0.000	0.000	0.000	0.000
150	A	213	GLN	0	0.036	0.012	63.674	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	214	GLU	-1	-0.864	-0.936	65.790	4.663	4.663	0.000	0.000	0.000	0.000
152	A	215	GLU	-1	-0.958	-0.971	68.198	4.272	4.272	0.000	0.000	0.000	0.000
153	A	216	VAL	0	-0.008	-0.004	68.922	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	217	ALA	0	0.024	0.010	71.063	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	218	LYS	1	0.955	0.980	72.693	-4.242	-4.242	0.000	0.000	0.000	0.000
156	A	219	ALA	0	0.031	0.025	74.128	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	220	ILE	0	-0.081	-0.051	73.988	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.052	-0.022	77.106	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	222	ASP	-1	-0.808	-0.904	78.252	3.947	3.947	0.000	0.000	0.000	0.000
160	A	223	ARG	1	0.921	0.972	77.330	-4.039	-4.039	0.000	0.000	0.000	0.000
161	A	224	ARG	1	0.925	0.962	81.718	-3.781	-3.781	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.014	0.008	82.996	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	226	ASN	0	0.064	0.038	84.612	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	227	SER	0	-0.120	-0.074	86.183	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	228	ILE	0	-0.069	-0.040	86.720	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	229	GLU	-1	-0.923	-0.953	87.476	3.552	3.552	0.000	0.000	0.000	0.000
167	A	230	GLN	0	-0.098	-0.035	89.998	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	266	GLN	0	0.031	-0.001	93.433	0.024	0.024	0.000	0.000	0.000	0.000
169	A	267	ALA	0	0.085	0.043	91.630	0.030	0.030	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.914	0.953	84.235	-3.631	-3.631	0.000	0.000	0.000	0.000
171	A	269	LEU	0	0.069	0.043	87.417	0.046	0.046	0.000	0.000	0.000	0.000
172	A	270	GLU	-1	-0.881	-0.935	86.924	3.493	3.493	0.000	0.000	0.000	0.000
173	A	271	ASN	0	-0.057	-0.038	85.136	0.026	0.026	0.000	0.000	0.000	0.000
174	A	272	LEU	0	-0.051	-0.018	81.586	0.050	0.050	0.000	0.000	0.000	0.000
175	A	273	GLN	0	-0.012	-0.030	82.193	0.033	0.033	0.000	0.000	0.000	0.000
176	A	274	ALA	0	-0.011	-0.002	82.089	0.025	0.025	0.000	0.000	0.000	0.000
177	A	275	VAL	0	-0.059	-0.003	78.493	0.032	0.032	0.000	0.000	0.000	0.000
178	A	276	GLY	0	-0.001	0.011	76.853	0.059	0.059	0.000	0.000	0.000	0.000
179	A	277	PRO	0	-0.027	-0.029	73.971	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	278	ALA	0	-0.024	-0.003	74.703	0.024	0.024	0.000	0.000	0.000	0.000
181	A	279	PHE	0	0.003	-0.013	69.348	0.030	0.030	0.000	0.000	0.000	0.000
182	A	280	ASP	-1	-0.882	-0.936	68.241	4.533	4.533	0.000	0.000	0.000	0.000
183	A	281	LEU	0	0.027	-0.001	66.203	0.041	0.041	0.000	0.000	0.000	0.000
184	A	282	ASP	-1	-0.887	-0.949	63.328	4.934	4.934	0.000	0.000	0.000	0.000
185	A	283	TYR	0	-0.089	-0.033	63.624	0.087	0.087	0.000	0.000	0.000	0.000
186	A	284	ASP	-1	-0.898	-0.954	63.974	4.667	4.667	0.000	0.000	0.000	0.000
187	A	285	GLN	0	-0.044	-0.036	61.289	0.094	0.094	0.000	0.000	0.000	0.000
188	A	286	ASN	0	0.031	0.019	59.521	0.144	0.144	0.000	0.000	0.000	0.000
189	A	287	ARG	1	0.930	0.980	59.072	-4.736	-4.736	0.000	0.000	0.000	0.000
190	A	288	ALA	0	-0.024	-0.015	59.709	0.068	0.068	0.000	0.000	0.000	0.000
191	A	289	MET	0	0.023	0.014	54.453	0.129	0.129	0.000	0.000	0.000	0.000
192	A	290	LEU	0	-0.014	-0.026	55.006	0.107	0.107	0.000	0.000	0.000	0.000
193	A	291	ASN	0	-0.052	-0.016	55.355	0.093	0.093	0.000	0.000	0.000	0.000
194	A	292	THR	0	-0.040	-0.010	52.215	0.114	0.114	0.000	0.000	0.000	0.000
195	A	293	LEU	0	0.072	0.024	49.729	0.110	0.110	0.000	0.000	0.000	0.000
196	A	294	ASN	0	-0.027	-0.014	50.568	0.190	0.190	0.000	0.000	0.000	0.000
197	A	295	VAL	0	-0.097	-0.020	49.430	0.025	0.025	0.000	0.000	0.000	0.000
198	A	296	GLY	0	-0.031	0.001	47.805	0.089	0.089	0.000	0.000	0.000	0.000
199	A	297	PRO	0	0.019	0.004	43.013	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	298	THR	0	-0.067	-0.054	41.699	0.028	0.028	0.000	0.000	0.000	0.000
201	A	299	LEU	0	-0.009	0.003	38.628	0.119	0.119	0.000	0.000	0.000	0.000
202	A	300	ASP	-1	-0.817	-0.906	35.806	8.310	8.310	0.000	0.000	0.000	0.000
203	A	301	PRO	0	-0.041	-0.029	32.716	0.083	0.083	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.924	0.954	31.549	-7.810	-7.810	0.000	0.000	0.000	0.000
205	A	303	PHE	0	-0.052	-0.001	31.298	0.211	0.211	0.000	0.000	0.000	0.000
206	A	304	GLN	0	0.006	0.008	26.446	0.184	0.184	0.000	0.000	0.000	0.000
207	A	305	THR	0	0.028	0.004	26.377	-0.387	-0.387	0.000	0.000	0.000	0.000
208	A	306	TYR	0	0.025	0.004	22.623	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	307	ARG	1	0.933	0.959	26.190	-9.847	-9.847	0.000	0.000	0.000	0.000
210	A	308	TYR	0	0.061	0.015	18.657	0.103	0.103	0.000	0.000	0.000	0.000
211	A	309	LEU	0	-0.054	-0.034	23.217	-0.343	-0.343	0.000	0.000	0.000	0.000
212	A	310	ARG	1	0.940	0.967	14.902	-16.576	-16.576	0.000	0.000	0.000	0.000
213	A	311	THR	0	-0.010	0.002	18.764	0.032	0.032	0.000	0.000	0.000	0.000
214	A	312	PRO	0	0.004	0.015	13.977	0.160	0.160	0.000	0.000	0.000	0.000
215	A	313	GLU	-1	-0.881	-0.937	14.350	14.935	14.935	0.000	0.000	0.000	0.000
216	A	314	GLU	-1	-0.937	-0.978	11.189	23.419	23.419	0.000	0.000	0.000	0.000
217	A	315	PRO	0	-0.058	0.006	7.848	-0.914	-0.914	0.000	0.000	0.000	0.000
218	A	316	VAL	0	-0.003	-0.007	10.163	0.603	0.603	0.000	0.000	0.000	0.000
219	A	317	LYS	1	0.899	0.937	8.270	-20.943	-20.943	0.000	0.000	0.000	0.000
220	A	318	ARG	1	0.947	0.984	2.311	-88.880	-83.414	1.885	-3.586	-3.765	0.047
221	A	319	ASP	-1	-0.915	-0.941	2.721	31.374	32.944	0.220	-0.618	-1.171	0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:GLU)