FMO DATABASE

FMODB ID: VQJ51

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	OptAll
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	-2383815.893163
FMO2-HF: Nuclear repulsion	2293588.564654
FMO2-HF: Total energy	-90227.328509
FMO2-MP2: Total energy	-90489.447197

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.
-69.786	-66.301	26.01	-14.692	-14.801	0.089

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 : -0.822 / q_NPA : -0.897

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	-0.046	3.892	-3.317	-1.855	-0.014	-0.728	-0.720	0.002
4	A	58	SER	0	-0.022	-0.014	6.771	-1.888	-1.888	0.000	0.000	0.000	0.000
5	A	59	THR	0	-0.017	-0.039	10.244	-0.392	-0.392	0.000	0.000	0.000	0.000
6	A	60	ALA	0	-0.050	-0.004	13.476	-0.367	-0.367	0.000	0.000	0.000	0.000
7	A	61	ILE	0	0.009	-0.008	16.912	0.025	0.025	0.000	0.000	0.000	0.000
8	A	62	THR	0	-0.020	-0.009	20.367	0.017	0.017	0.000	0.000	0.000	0.000
9	A	63	ASP	-1	-0.753	-0.857	23.271	9.624	9.624	0.000	0.000	0.000	0.000
10	A	64	ARG	1	0.840	0.901	27.052	-9.005	-9.005	0.000	0.000	0.000	0.000
11	A	65	PRO	0	-0.041	0.008	29.664	0.035	0.035	0.000	0.000	0.000	0.000
12	A	66	THR	0	0.008	-0.027	30.940	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	67	VAL	0	0.054	0.007	34.238	0.070	0.070	0.000	0.000	0.000	0.000
14	A	68	ASN	0	-0.009	-0.014	35.694	-0.154	-0.154	0.000	0.000	0.000	0.000
15	A	69	MET	0	-0.066	-0.003	28.425	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	70	LEU	0	0.047	0.028	32.668	0.112	0.112	0.000	0.000	0.000	0.000
17	A	71	GLY	0	0.023	0.022	34.666	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	72	GLY	0	-0.001	-0.009	37.197	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	73	TYR	0	0.043	0.015	35.937	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	74	TYR	0	0.028	0.011	38.193	-0.197	-0.197	0.000	0.000	0.000	0.000
21	A	75	SER	0	0.002	-0.002	39.657	-0.158	-0.158	0.000	0.000	0.000	0.000
22	A	76	GLN	0	0.032	0.023	41.740	-0.230	-0.230	0.000	0.000	0.000	0.000
23	A	77	GLN	0	0.047	0.022	39.266	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	78	GLN	0	0.015	-0.016	42.048	0.013	0.013	0.000	0.000	0.000	0.000
25	A	79	PHE	0	-0.034	-0.005	44.443	-0.142	-0.142	0.000	0.000	0.000	0.000
26	A	80	LEU	0	0.007	-0.003	43.901	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	81	ARG	1	0.835	0.925	40.691	-7.203	-7.203	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.042	-0.005	46.989	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	83	LEU	0	-0.044	-0.028	50.023	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	84	ASP	-1	-0.915	-0.952	47.110	6.239	6.239	0.000	0.000	0.000	0.000
31	A	85	VAL	0	-0.030	0.001	50.803	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	95	PRO	0	0.029	0.022	37.744	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	96	SER	0	-0.010	-0.044	37.161	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	97	VAL	0	0.035	0.004	36.639	0.121	0.121	0.000	0.000	0.000	0.000
35	A	98	MET	0	0.024	0.011	33.517	0.088	0.088	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.786	-0.847	32.655	8.585	8.585	0.000	0.000	0.000	0.000
37	A	100	GLU	-1	-0.817	-0.890	32.631	8.369	8.369	0.000	0.000	0.000	0.000
38	A	101	ALA	0	0.025	0.009	32.001	0.180	0.180	0.000	0.000	0.000	0.000
39	A	102	TYR	0	-0.028	-0.036	25.199	0.368	0.368	0.000	0.000	0.000	0.000
40	A	103	LYS	1	0.825	0.899	27.902	-8.071	-8.071	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.815	-0.897	28.354	9.982	9.982	0.000	0.000	0.000	0.000
42	A	105	PHE	0	-0.016	-0.013	21.590	0.333	0.333	0.000	0.000	0.000	0.000
43	A	106	VAL	0	-0.007	-0.003	23.700	0.479	0.479	0.000	0.000	0.000	0.000
44	A	107	MET	0	-0.009	0.006	23.367	0.384	0.384	0.000	0.000	0.000	0.000
45	A	108	GLN	0	-0.043	-0.039	23.691	0.728	0.728	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.009	-0.006	18.106	0.508	0.508	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.016	0.023	18.811	0.789	0.789	0.000	0.000	0.000	0.000
48	A	111	SER	0	-0.004	0.012	19.847	0.384	0.384	0.000	0.000	0.000	0.000
49	A	112	TRP	0	-0.002	0.015	17.112	0.677	0.677	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.873	-0.948	19.340	12.065	12.065	0.000	0.000	0.000	0.000
51	A	114	THR	0	-0.003	-0.004	19.678	0.013	0.013	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.852	0.923	14.897	-15.120	-15.120	0.000	0.000	0.000	0.000
53	A	116	ARG	1	0.959	0.986	16.488	-11.651	-11.651	0.000	0.000	0.000	0.000
54	A	117	GLU	-1	-0.844	-0.913	18.460	11.549	11.549	0.000	0.000	0.000	0.000
55	A	118	PHE	0	-0.011	0.002	12.580	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	119	TRP	0	0.030	-0.008	9.189	0.352	0.352	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.029	-0.015	15.415	0.102	0.102	0.000	0.000	0.000	0.000
58	A	121	GLN	0	-0.021	-0.001	18.647	0.168	0.168	0.000	0.000	0.000	0.000
59	A	122	THR	0	-0.013	0.010	13.484	0.021	0.021	0.000	0.000	0.000	0.000
60	A	123	ASP	-1	-0.833	-0.925	16.024	15.052	15.052	0.000	0.000	0.000	0.000
61	A	124	TYR	0	-0.039	-0.036	6.071	0.519	0.519	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.060	-0.003	12.099	0.609	0.609	0.000	0.000	0.000	0.000
63	A	126	LYS	1	0.805	0.882	13.475	-14.424	-14.424	0.000	0.000	0.000	0.000
64	A	127	GLN	0	-0.042	-0.029	13.185	0.780	0.780	0.000	0.000	0.000	0.000
65	A	128	ARG	1	0.778	0.864	8.187	-27.236	-27.236	0.000	0.000	0.000	0.000
66	A	129	MET	0	-0.066	0.001	13.655	-0.204	-0.204	0.000	0.000	0.000	0.000
67	A	130	VAL	0	-0.041	-0.033	16.114	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	131	GLY	0	-0.006	0.007	18.847	-0.616	-0.616	0.000	0.000	0.000	0.000
69	A	132	ASN	0	-0.023	-0.015	20.125	-0.760	-0.760	0.000	0.000	0.000	0.000
70	A	133	SER	0	0.062	0.030	20.181	0.390	0.390	0.000	0.000	0.000	0.000
71	A	134	LYS	1	0.942	0.970	19.243	-13.552	-13.552	0.000	0.000	0.000	0.000
72	A	135	ALA	0	-0.010	-0.008	16.800	0.282	0.282	0.000	0.000	0.000	0.000
73	A	136	ASP	-1	-0.705	-0.854	16.062	15.965	15.965	0.000	0.000	0.000	0.000
74	A	137	ALA	0	-0.010	0.000	16.388	0.460	0.460	0.000	0.000	0.000	0.000
75	A	138	ALA	0	-0.060	-0.028	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	139	LEU	0	0.054	0.036	10.006	0.499	0.499	0.000	0.000	0.000	0.000
77	A	140	LEU	0	-0.026	-0.008	12.087	0.735	0.735	0.000	0.000	0.000	0.000
78	A	141	ASP	-1	-0.902	-0.951	14.091	16.415	16.415	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.893	-0.953	8.261	25.593	25.593	0.000	0.000	0.000	0.000
80	A	143	MET	0	-0.016	-0.003	9.032	0.917	0.917	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.030	-0.005	10.537	0.137	0.137	0.000	0.000	0.000	0.000
82	A	145	ASN	0	-0.018	-0.014	11.962	-0.692	-0.692	0.000	0.000	0.000	0.000
83	A	146	ASN	0	-0.054	-0.023	6.221	2.585	2.585	0.000	0.000	0.000	0.000
84	A	147	ILE	0	-0.014	-0.004	8.758	1.213	1.213	0.000	0.000	0.000	0.000
85	A	148	GLN	0	-0.038	-0.025	8.748	-0.459	-0.459	0.000	0.000	0.000	0.000
86	A	149	PHE	0	0.018	0.005	13.463	0.123	0.123	0.000	0.000	0.000	0.000
87	A	150	ILE	0	-0.026	-0.013	14.817	0.026	0.026	0.000	0.000	0.000	0.000
88	A	151	PRO	0	0.004	0.007	18.842	-0.129	-0.129	0.000	0.000	0.000	0.000
89	A	152	GLY	0	-0.003	-0.004	22.681	0.192	0.192	0.000	0.000	0.000	0.000
90	A	153	ASP	-1	-0.822	-0.904	24.782	9.463	9.463	0.000	0.000	0.000	0.000
91	A	154	PHE	0	-0.013	-0.010	27.675	0.015	0.015	0.000	0.000	0.000	0.000
92	A	155	THR	0	-0.064	-0.040	30.517	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	156	ARG	1	0.883	0.949	26.663	-10.454	-10.454	0.000	0.000	0.000	0.000
94	A	157	ALA	0	-0.028	-0.020	28.323	0.209	0.209	0.000	0.000	0.000	0.000
95	A	158	VAL	0	-0.035	-0.002	22.770	0.247	0.247	0.000	0.000	0.000	0.000
96	A	159	ASN	0	0.015	0.001	24.199	-0.499	-0.499	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.757	-0.862	22.400	11.647	11.647	0.000	0.000	0.000	0.000
98	A	161	SER	0	-0.046	-0.027	17.664	0.313	0.313	0.000	0.000	0.000	0.000
99	A	162	VAL	0	0.007	0.006	14.430	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	163	LYS	1	0.867	0.928	6.929	-27.540	-27.540	0.000	0.000	0.000	0.000
101	A	164	LEU	0	-0.011	0.009	7.633	-0.847	-0.847	0.000	0.000	0.000	0.000
102	A	165	ILE	0	-0.043	-0.025	2.933	-0.564	0.160	0.664	-0.511	-0.877	0.006
103	A	166	ALA	0	0.012	0.011	3.754	-3.081	-2.593	0.003	-0.150	-0.341	0.000
104	A	167	GLU	-1	-0.755	-0.839	2.106	34.428	34.996	5.035	-2.653	-2.949	-0.032
105	A	168	THR	0	-0.036	-0.043	3.267	11.083	12.288	0.152	-0.430	-0.928	-0.003
106	A	169	ALA	0	0.054	0.023	5.110	-4.053	-4.013	-0.001	-0.002	-0.036	0.000
107	A	170	PRO	0	0.053	0.018	7.447	-2.473	-2.473	0.000	0.000	0.000	0.000
108	A	171	ASP	-1	-0.839	-0.886	6.991	27.683	27.683	0.000	0.000	0.000	0.000
109	A	172	ALA	0	0.008	0.003	5.987	-2.429	-2.429	0.000	0.000	0.000	0.000
110	A	173	ASN	0	-0.024	-0.004	7.899	-2.942	-2.942	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.045	-0.044	11.582	-2.819	-2.819	0.000	0.000	0.000	0.000
112	A	175	LEU	0	0.003	0.009	8.563	-1.563	-1.563	0.000	0.000	0.000	0.000
113	A	176	LEU	0	0.011	0.017	11.588	-1.285	-1.285	0.000	0.000	0.000	0.000
114	A	177	ARG	1	0.790	0.863	13.188	-17.914	-17.914	0.000	0.000	0.000	0.000
115	A	178	GLN	0	0.004	0.003	14.845	-1.007	-1.007	0.000	0.000	0.000	0.000
116	A	179	TYR	0	-0.017	-0.022	14.613	-0.837	-0.837	0.000	0.000	0.000	0.000
117	A	180	VAL	0	0.024	0.005	16.607	-0.805	-0.805	0.000	0.000	0.000	0.000
118	A	181	ALA	0	-0.015	-0.003	18.901	-0.763	-0.763	0.000	0.000	0.000	0.000
119	A	182	PHE	0	0.000	-0.001	19.479	-0.679	-0.679	0.000	0.000	0.000	0.000
120	A	183	ALA	0	0.042	0.014	20.409	-0.548	-0.548	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.006	-0.009	22.174	-0.618	-0.618	0.000	0.000	0.000	0.000
122	A	185	GLN	0	-0.040	-0.020	24.515	-0.330	-0.330	0.000	0.000	0.000	0.000
123	A	186	ARG	1	0.795	0.891	23.006	-12.010	-12.010	0.000	0.000	0.000	0.000
124	A	187	ALA	0	0.056	0.032	26.434	-0.372	-0.372	0.000	0.000	0.000	0.000
125	A	188	ALA	0	-0.001	-0.001	28.301	-0.369	-0.369	0.000	0.000	0.000	0.000
126	A	189	SER	0	-0.067	-0.045	29.445	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	190	HIS	0	0.001	0.000	30.719	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	191	LEU	0	-0.004	0.001	31.431	-0.308	-0.308	0.000	0.000	0.000	0.000
129	A	192	ASN	0	-0.065	-0.058	33.975	-0.515	-0.515	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.816	-0.901	35.328	7.783	7.783	0.000	0.000	0.000	0.000
131	A	194	GLU	-1	-0.871	-0.922	35.705	7.664	7.664	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.068	-0.021	38.346	-0.253	-0.253	0.000	0.000	0.000	0.000
133	A	196	LYS	1	0.845	0.911	38.634	-7.806	-7.806	0.000	0.000	0.000	0.000
134	A	197	GLY	0	0.009	0.007	41.057	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	198	ALA	0	0.015	0.001	42.449	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	199	TRP	0	0.015	-0.009	44.273	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.015	0.010	45.723	-0.191	-0.191	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.016	0.007	46.884	-0.170	-0.170	0.000	0.000	0.000	0.000
139	A	202	ARG	1	0.871	0.920	48.468	-5.834	-5.834	0.000	0.000	0.000	0.000
140	A	203	THR	0	0.013	-0.011	49.797	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	204	ILE	0	-0.026	-0.014	50.182	-0.150	-0.150	0.000	0.000	0.000	0.000
142	A	205	GLN	0	-0.018	-0.010	52.314	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	206	MET	0	-0.002	0.017	54.394	-0.147	-0.147	0.000	0.000	0.000	0.000
144	A	207	LYS	1	0.917	0.949	53.895	-5.689	-5.689	0.000	0.000	0.000	0.000
145	A	208	ALA	0	-0.019	-0.010	57.580	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	209	GLN	0	-0.042	-0.016	57.945	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	210	VAL	0	0.071	0.029	60.175	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	211	LYS	1	0.840	0.915	61.928	-4.822	-4.822	0.000	0.000	0.000	0.000
149	A	212	ARG	1	0.957	0.975	59.163	-5.107	-5.107	0.000	0.000	0.000	0.000
150	A	213	GLN	0	0.016	0.009	63.656	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	214	GLU	-1	-0.823	-0.880	66.071	4.620	4.620	0.000	0.000	0.000	0.000
152	A	215	GLU	-1	-0.823	-0.906	68.282	4.216	4.216	0.000	0.000	0.000	0.000
153	A	216	VAL	0	-0.023	-0.009	68.908	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	217	ALA	0	0.030	0.022	70.914	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	218	LYS	1	0.812	0.895	72.611	-4.216	-4.216	0.000	0.000	0.000	0.000
156	A	219	ALA	0	0.029	0.013	73.913	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	220	ILE	0	-0.082	-0.039	74.139	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.060	-0.038	77.012	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	222	ASP	-1	-0.800	-0.898	77.952	3.954	3.954	0.000	0.000	0.000	0.000
160	A	223	ARG	1	0.870	0.930	77.773	-3.996	-3.996	0.000	0.000	0.000	0.000
161	A	224	ARG	1	0.938	0.971	81.624	-3.769	-3.769	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.027	0.034	83.018	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	226	ASN	0	0.112	0.068	84.878	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	227	SER	0	-0.156	-0.098	86.241	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	228	ILE	0	-0.080	-0.042	86.586	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	229	GLU	-1	-0.909	-0.955	87.013	3.557	3.557	0.000	0.000	0.000	0.000
167	A	230	GLN	0	-0.092	-0.038	89.674	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	266	GLN	0	0.021	-0.002	93.099	0.017	0.017	0.000	0.000	0.000	0.000
169	A	267	ALA	0	0.082	0.039	91.655	0.038	0.038	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.873	0.928	84.632	-3.622	-3.622	0.000	0.000	0.000	0.000
171	A	269	LEU	0	0.055	0.035	87.449	0.048	0.048	0.000	0.000	0.000	0.000
172	A	270	GLU	-1	-0.863	-0.937	86.968	3.467	3.467	0.000	0.000	0.000	0.000
173	A	271	ASN	0	-0.026	-0.010	83.971	0.032	0.032	0.000	0.000	0.000	0.000
174	A	272	LEU	0	0.001	0.004	81.582	0.048	0.048	0.000	0.000	0.000	0.000
175	A	273	GLN	0	0.010	0.005	82.120	0.038	0.038	0.000	0.000	0.000	0.000
176	A	274	ALA	0	-0.029	-0.008	82.312	0.032	0.032	0.000	0.000	0.000	0.000
177	A	275	VAL	0	-0.076	-0.023	78.618	0.033	0.033	0.000	0.000	0.000	0.000
178	A	276	GLY	0	0.023	0.025	77.240	0.057	0.057	0.000	0.000	0.000	0.000
179	A	277	PRO	0	-0.035	-0.042	73.867	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	278	ALA	0	-0.010	0.011	74.709	0.027	0.027	0.000	0.000	0.000	0.000
181	A	279	PHE	0	0.006	-0.010	68.935	0.035	0.035	0.000	0.000	0.000	0.000
182	A	280	ASP	-1	-0.860	-0.939	68.291	4.504	4.504	0.000	0.000	0.000	0.000
183	A	281	LEU	0	0.030	0.008	65.878	0.045	0.045	0.000	0.000	0.000	0.000
184	A	282	ASP	-1	-0.816	-0.882	63.160	4.974	4.974	0.000	0.000	0.000	0.000
185	A	283	TYR	0	-0.043	-0.034	63.432	0.093	0.093	0.000	0.000	0.000	0.000
186	A	284	ASP	-1	-0.874	-0.942	63.891	4.656	4.656	0.000	0.000	0.000	0.000
187	A	285	GLN	0	-0.047	-0.025	61.083	0.093	0.093	0.000	0.000	0.000	0.000
188	A	286	ASN	0	-0.014	-0.024	59.354	0.185	0.185	0.000	0.000	0.000	0.000
189	A	287	ARG	1	0.884	0.947	59.230	-4.741	-4.741	0.000	0.000	0.000	0.000
190	A	288	ALA	0	-0.021	-0.017	59.889	0.057	0.057	0.000	0.000	0.000	0.000
191	A	289	MET	0	0.007	0.006	54.309	0.130	0.130	0.000	0.000	0.000	0.000
192	A	290	LEU	0	-0.010	-0.020	55.049	0.110	0.110	0.000	0.000	0.000	0.000
193	A	291	ASN	0	-0.055	-0.018	55.485	0.079	0.079	0.000	0.000	0.000	0.000
194	A	292	THR	0	0.040	0.017	51.523	0.067	0.067	0.000	0.000	0.000	0.000
195	A	293	LEU	0	-0.017	-0.005	51.001	0.116	0.116	0.000	0.000	0.000	0.000
196	A	294	ASN	0	-0.026	-0.015	50.783	0.144	0.144	0.000	0.000	0.000	0.000
197	A	295	VAL	0	-0.037	0.002	49.105	0.004	0.004	0.000	0.000	0.000	0.000
198	A	296	GLY	0	-0.015	0.011	47.210	0.089	0.089	0.000	0.000	0.000	0.000
199	A	297	PRO	0	0.001	0.003	42.648	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	298	THR	0	-0.028	-0.039	41.887	0.021	0.021	0.000	0.000	0.000	0.000
201	A	299	LEU	0	-0.026	-0.006	38.633	0.146	0.146	0.000	0.000	0.000	0.000
202	A	300	ASP	-1	-0.797	-0.862	35.511	8.242	8.242	0.000	0.000	0.000	0.000
203	A	301	PRO	0	0.010	0.005	32.658	0.146	0.146	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.831	0.881	31.334	-7.911	-7.911	0.000	0.000	0.000	0.000
205	A	303	PHE	0	-0.049	0.004	31.055	0.219	0.219	0.000	0.000	0.000	0.000
206	A	304	GLN	0	-0.019	-0.013	26.033	0.251	0.251	0.000	0.000	0.000	0.000
207	A	305	THR	0	-0.007	-0.016	26.811	-0.359	-0.359	0.000	0.000	0.000	0.000
208	A	306	TYR	0	-0.002	-0.015	22.088	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	307	ARG	1	0.861	0.927	26.226	-9.978	-9.978	0.000	0.000	0.000	0.000
210	A	308	TYR	0	0.056	0.019	18.956	0.371	0.371	0.000	0.000	0.000	0.000
211	A	309	LEU	0	-0.050	-0.022	23.215	-0.445	-0.445	0.000	0.000	0.000	0.000
212	A	310	ARG	1	0.893	0.946	13.871	-17.919	-17.919	0.000	0.000	0.000	0.000
213	A	311	THR	0	0.018	0.007	18.440	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	312	PRO	0	0.005	0.023	13.689	0.258	0.258	0.000	0.000	0.000	0.000
215	A	313	GLU	-1	-0.818	-0.909	13.988	16.308	16.308	0.000	0.000	0.000	0.000
216	A	314	GLU	-1	-0.887	-0.927	11.137	25.438	25.438	0.000	0.000	0.000	0.000
217	A	315	PRO	0	-0.066	0.004	7.668	-1.093	-1.093	0.000	0.000	0.000	0.000
218	A	316	VAL	0	0.007	-0.020	9.321	2.257	2.257	0.000	0.000	0.000	0.000
219	A	317	LYS	1	0.895	0.944	8.270	-23.631	-23.631	0.000	0.000	0.000	0.000
220	A	318	ARG	1	0.878	0.935	1.742	-123.917	-125.916	20.111	-9.893	-8.219	0.115
221	A	319	ASP	-1	-0.825	-0.865	3.051	29.273	30.270	0.060	-0.325	-0.731	0.001

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