FMO DATABASE

FMODB ID: K9Q63

Calculation Name: 3W0W-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W0W

Chain ID: E

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-06-26

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2899830.889418
FMO2-HF: Nuclear repulsion	2803266.295005
FMO2-HF: Total energy	-96564.594413
FMO2-MP2: Total energy	-96846.023045

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(E:1:GLU)

Summations of interaction energy for fragment #1(E:1: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.
-18.608	-20.404	15.644	-7.264	-6.583	0.048

Interaction energy analysis for fragmet #1(E:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.859 / q_NPA : -0.910

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	E	3	GLN	0	-0.016	-0.017	1.727	-38.162	-40.122	15.646	-7.255	-6.431	0.048
4	E	4	VAL	0	-0.019	-0.010	5.067	5.633	5.767	-0.001	-0.003	-0.129	0.000
5	E	5	THR	0	0.010	-0.003	6.259	2.516	2.516	0.000	0.000	0.000	0.000
6	E	6	GLN	0	-0.005	-0.005	7.977	-2.720	-2.720	0.000	0.000	0.000	0.000
7	E	7	ASN	0	-0.019	0.007	11.179	0.878	0.878	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.042	0.021	13.692	-0.771	-0.771	0.000	0.000	0.000	0.000
9	E	9	ARG	1	0.886	0.919	12.569	-19.980	-19.980	0.000	0.000	0.000	0.000
10	E	10	TYR	0	-0.046	-0.039	15.175	-0.710	-0.710	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.021	-0.011	19.019	0.147	0.147	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.028	0.024	21.855	-0.275	-0.275	0.000	0.000	0.000	0.000
13	E	13	THR	0	-0.030	-0.011	25.696	-0.013	-0.013	0.000	0.000	0.000	0.000
14	E	14	VAL	0	0.038	0.029	28.189	-0.091	-0.091	0.000	0.000	0.000	0.000
15	E	15	THR	0	-0.002	-0.026	31.387	0.192	0.192	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.018	0.008	32.551	-0.249	-0.249	0.000	0.000	0.000	0.000
17	E	17	LYS	1	0.886	0.951	27.992	-11.093	-11.093	0.000	0.000	0.000	0.000
18	E	18	LYS	1	0.820	0.893	27.993	-10.764	-10.764	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.011	0.002	22.705	0.158	0.158	0.000	0.000	0.000	0.000
20	E	20	THR	0	-0.009	-0.022	20.321	-0.197	-0.197	0.000	0.000	0.000	0.000
21	E	21	VAL	0	0.005	0.019	16.339	0.182	0.182	0.000	0.000	0.000	0.000
22	E	22	THR	0	-0.028	-0.007	14.569	0.092	0.092	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.025	-0.009	12.357	0.543	0.543	0.000	0.000	0.000	0.000
24	E	24	SER	0	-0.025	0.000	10.341	-0.790	-0.790	0.000	0.000	0.000	0.000
25	E	25	GLN	0	0.028	-0.007	8.401	4.406	4.406	0.000	0.000	0.000	0.000
26	E	26	ASN	0	0.024	0.003	4.654	-4.172	-4.142	-0.001	-0.006	-0.023	0.000
27	E	27	MET	0	0.003	0.024	6.312	-0.178	-0.178	0.000	0.000	0.000	0.000
28	E	28	ASN	0	-0.002	-0.003	8.684	-3.452	-3.452	0.000	0.000	0.000	0.000
29	E	29	HIS	0	0.042	0.037	10.215	-2.571	-2.571	0.000	0.000	0.000	0.000
30	E	30	GLU	-1	-0.839	-0.915	13.419	16.170	16.170	0.000	0.000	0.000	0.000
31	E	31	TYR	0	0.008	0.013	16.922	-0.678	-0.678	0.000	0.000	0.000	0.000
32	E	32	MET	0	-0.042	-0.010	12.421	1.915	1.915	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.038	-0.018	16.108	-1.018	-1.018	0.000	0.000	0.000	0.000
34	E	34	TRP	0	0.007	-0.007	15.462	1.398	1.398	0.000	0.000	0.000	0.000
35	E	35	TYR	0	-0.006	-0.025	17.126	-1.380	-1.380	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.793	0.865	19.448	-11.418	-11.418	0.000	0.000	0.000	0.000
37	E	37	GLN	0	0.018	0.006	18.087	0.064	0.064	0.000	0.000	0.000	0.000
38	E	38	ASP	-1	-0.749	-0.804	21.503	12.104	12.104	0.000	0.000	0.000	0.000
39	E	39	PRO	0	0.026	0.008	24.975	-0.092	-0.092	0.000	0.000	0.000	0.000
40	E	40	GLY	0	0.008	-0.002	26.797	-0.317	-0.317	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.054	-0.030	27.563	-0.253	-0.253	0.000	0.000	0.000	0.000
42	E	42	GLY	0	0.020	0.021	23.989	0.045	0.045	0.000	0.000	0.000	0.000
43	E	43	LEU	0	-0.030	-0.014	17.391	0.090	0.090	0.000	0.000	0.000	0.000
44	E	44	ARG	1	0.875	0.928	21.539	-11.554	-11.554	0.000	0.000	0.000	0.000
45	E	45	GLN	0	0.089	0.048	20.538	1.217	1.217	0.000	0.000	0.000	0.000
46	E	46	ILE	0	-0.055	-0.021	21.383	-0.606	-0.606	0.000	0.000	0.000	0.000
47	E	47	TYR	0	0.004	-0.022	22.380	-0.904	-0.904	0.000	0.000	0.000	0.000
48	E	48	TYR	0	-0.011	-0.006	20.726	0.986	0.986	0.000	0.000	0.000	0.000
49	E	49	SER	0	0.023	0.017	19.865	-0.365	-0.365	0.000	0.000	0.000	0.000
50	E	50	MET	0	0.024	0.004	19.976	0.877	0.877	0.000	0.000	0.000	0.000
51	E	51	ASN	0	0.003	0.004	20.245	0.796	0.796	0.000	0.000	0.000	0.000
52	E	52	VAL	0	-0.016	-0.024	20.303	-0.160	-0.160	0.000	0.000	0.000	0.000
53	E	53	GLU	-1	-0.895	-0.964	22.178	12.582	12.582	0.000	0.000	0.000	0.000
54	E	54	VAL	0	-0.006	0.034	24.097	-0.625	-0.625	0.000	0.000	0.000	0.000
55	E	55	THR	0	-0.080	-0.051	23.636	0.887	0.887	0.000	0.000	0.000	0.000
56	E	56	ASP	-1	-0.879	-0.926	24.899	11.478	11.478	0.000	0.000	0.000	0.000
57	E	57	LYS	1	0.855	0.916	25.449	-9.514	-9.514	0.000	0.000	0.000	0.000
58	E	58	GLY	0	0.007	-0.002	25.661	-0.048	-0.048	0.000	0.000	0.000	0.000
59	E	59	ASP	-1	-0.847	-0.927	25.362	11.534	11.534	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.071	-0.037	25.399	-0.454	-0.454	0.000	0.000	0.000	0.000
61	E	61	PRO	0	0.015	0.010	27.036	0.326	0.326	0.000	0.000	0.000	0.000
62	E	62	GLU	-1	-0.894	-0.954	28.115	9.562	9.562	0.000	0.000	0.000	0.000
63	E	63	GLY	0	0.021	0.015	29.982	0.061	0.061	0.000	0.000	0.000	0.000
64	E	64	TYR	0	-0.001	-0.016	24.624	0.125	0.125	0.000	0.000	0.000	0.000
65	E	65	LYS	1	0.868	0.919	25.510	-11.518	-11.518	0.000	0.000	0.000	0.000
66	E	66	VAL	0	0.034	0.035	21.536	0.464	0.464	0.000	0.000	0.000	0.000
67	E	67	SER	0	-0.016	-0.008	21.619	-0.534	-0.534	0.000	0.000	0.000	0.000
68	E	68	ARG	1	0.805	0.887	16.071	-17.452	-17.452	0.000	0.000	0.000	0.000
69	E	69	LYS	1	0.949	0.985	20.700	-14.893	-14.893	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.773	-0.891	18.156	17.393	17.393	0.000	0.000	0.000	0.000
71	E	71	LYS	1	0.837	0.933	15.280	-18.634	-18.634	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.827	0.923	11.957	-20.708	-20.708	0.000	0.000	0.000	0.000
73	E	73	ASN	0	-0.027	-0.025	12.837	3.332	3.332	0.000	0.000	0.000	0.000
74	E	74	PHE	0	0.045	0.016	15.271	-0.999	-0.999	0.000	0.000	0.000	0.000
75	E	75	PRO	0	-0.036	-0.003	16.750	0.483	0.483	0.000	0.000	0.000	0.000
76	E	76	LEU	0	0.024	0.029	18.279	-0.873	-0.873	0.000	0.000	0.000	0.000
77	E	77	ILE	0	-0.033	-0.018	20.450	0.054	0.054	0.000	0.000	0.000	0.000
78	E	78	LEU	0	0.024	0.003	23.522	-0.283	-0.283	0.000	0.000	0.000	0.000
79	E	79	GLU	-1	-0.796	-0.898	26.561	10.988	10.988	0.000	0.000	0.000	0.000
80	E	80	SER	0	-0.002	-0.010	29.804	-0.331	-0.331	0.000	0.000	0.000	0.000
81	E	81	PRO	0	-0.040	0.012	27.520	-0.114	-0.114	0.000	0.000	0.000	0.000
82	E	82	SER	0	0.066	0.022	29.841	-0.397	-0.397	0.000	0.000	0.000	0.000
83	E	83	PRO	0	0.086	0.033	30.468	0.347	0.347	0.000	0.000	0.000	0.000
84	E	84	ASN	0	0.008	0.007	30.504	0.307	0.307	0.000	0.000	0.000	0.000
85	E	85	GLN	0	-0.019	0.005	26.862	-0.028	-0.028	0.000	0.000	0.000	0.000
86	E	86	THR	0	0.034	0.045	25.883	0.675	0.675	0.000	0.000	0.000	0.000
87	E	87	SER	0	-0.031	-0.035	23.325	-0.044	-0.044	0.000	0.000	0.000	0.000
88	E	88	LEU	0	-0.007	0.008	16.583	0.326	0.326	0.000	0.000	0.000	0.000
89	E	89	TYR	0	-0.024	-0.021	18.572	-0.371	-0.371	0.000	0.000	0.000	0.000
90	E	90	PHE	0	0.019	0.002	13.166	0.819	0.819	0.000	0.000	0.000	0.000
91	E	92	ALA	0	0.031	0.011	12.400	1.269	1.269	0.000	0.000	0.000	0.000
92	E	93	SER	0	-0.028	-0.036	11.151	-0.137	-0.137	0.000	0.000	0.000	0.000
93	E	94	SER	0	0.013	-0.024	12.896	0.068	0.068	0.000	0.000	0.000	0.000
94	E	95	GLY	0	0.047	0.011	14.592	-0.150	-0.150	0.000	0.000	0.000	0.000
95	E	96	ALA	0	-0.017	-0.011	15.638	-0.823	-0.823	0.000	0.000	0.000	0.000
96	E	97	SER	0	-0.021	-0.021	13.999	-0.794	-0.794	0.000	0.000	0.000	0.000
97	E	98	HIS	0	-0.086	-0.052	17.148	-1.343	-1.343	0.000	0.000	0.000	0.000
98	E	99	GLU	-1	-0.809	-0.851	12.907	20.146	20.146	0.000	0.000	0.000	0.000
99	E	100	GLN	0	0.004	0.044	13.498	1.413	1.413	0.000	0.000	0.000	0.000
100	E	101	TYR	0	-0.016	-0.022	7.535	0.495	0.495	0.000	0.000	0.000	0.000
101	E	102	PHE	0	-0.001	-0.016	9.744	0.324	0.324	0.000	0.000	0.000	0.000
102	E	103	GLY	0	0.031	0.017	8.502	2.918	2.918	0.000	0.000	0.000	0.000
103	E	104	PRO	0	-0.042	-0.040	7.392	-2.297	-2.297	0.000	0.000	0.000	0.000
104	E	105	GLY	0	0.016	0.025	9.873	-1.713	-1.713	0.000	0.000	0.000	0.000
105	E	106	THR	0	-0.052	-0.045	13.652	0.991	0.991	0.000	0.000	0.000	0.000
106	E	107	ARG	1	0.776	0.881	16.608	-13.875	-13.875	0.000	0.000	0.000	0.000
107	E	108	LEU	0	-0.004	0.001	19.601	-0.046	-0.046	0.000	0.000	0.000	0.000
108	E	109	THR	0	-0.003	-0.031	22.564	-0.338	-0.338	0.000	0.000	0.000	0.000
109	E	110	VAL	0	-0.065	-0.022	26.297	0.096	0.096	0.000	0.000	0.000	0.000
110	E	111	THR	0	-0.004	-0.018	29.228	-0.299	-0.299	0.000	0.000	0.000	0.000
111	E	112	GLU	-1	-0.854	-0.939	32.133	8.358	8.358	0.000	0.000	0.000	0.000
112	E	113	ASP	-1	-0.831	-0.928	35.012	8.390	8.390	0.000	0.000	0.000	0.000
113	E	114	LEU	0	0.037	0.027	30.614	0.185	0.185	0.000	0.000	0.000	0.000
114	E	115	LYS	1	0.871	0.935	33.695	-8.084	-8.084	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.068	-0.048	34.694	-0.413	-0.413	0.000	0.000	0.000	0.000
116	E	117	VAL	0	-0.025	0.007	29.551	0.097	0.097	0.000	0.000	0.000	0.000
117	E	118	PHE	0	-0.036	-0.020	31.613	-0.384	-0.384	0.000	0.000	0.000	0.000
118	E	119	PRO	0	0.062	0.041	29.626	0.271	0.271	0.000	0.000	0.000	0.000
119	E	120	PRO	0	-0.051	-0.016	27.714	-0.282	-0.282	0.000	0.000	0.000	0.000
120	E	121	GLU	-1	-0.801	-0.892	30.897	8.422	8.422	0.000	0.000	0.000	0.000
121	E	122	VAL	0	-0.021	-0.029	30.163	0.212	0.212	0.000	0.000	0.000	0.000
122	E	123	ALA	0	0.005	0.013	33.318	-0.227	-0.227	0.000	0.000	0.000	0.000
123	E	124	VAL	0	-0.010	-0.022	33.083	0.270	0.270	0.000	0.000	0.000	0.000
124	E	125	PHE	0	-0.038	-0.013	35.652	-0.258	-0.258	0.000	0.000	0.000	0.000
125	E	126	GLU	-1	-0.815	-0.910	37.118	7.662	7.662	0.000	0.000	0.000	0.000
126	E	127	PRO	0	-0.015	0.000	37.444	-0.088	-0.088	0.000	0.000	0.000	0.000
127	E	128	SER	0	0.008	0.012	39.803	-0.213	-0.213	0.000	0.000	0.000	0.000
128	E	129	GLU	-1	-0.810	-0.922	43.043	6.611	6.611	0.000	0.000	0.000	0.000
129	E	130	ALA	0	-0.001	-0.004	45.751	-0.049	-0.049	0.000	0.000	0.000	0.000
130	E	131	GLU	-1	-0.767	-0.858	38.053	7.928	7.928	0.000	0.000	0.000	0.000
131	E	132	ILE	0	0.005	0.017	41.527	0.043	0.043	0.000	0.000	0.000	0.000
132	E	133	SER	0	0.020	0.000	43.506	-0.074	-0.074	0.000	0.000	0.000	0.000
133	E	134	HIS	0	-0.031	0.005	44.298	-0.164	-0.164	0.000	0.000	0.000	0.000
134	E	135	THR	0	-0.087	-0.066	40.769	0.117	0.117	0.000	0.000	0.000	0.000
135	E	136	GLN	0	-0.034	-0.016	41.429	0.159	0.159	0.000	0.000	0.000	0.000
136	E	137	LYS	1	0.843	0.932	36.026	-7.735	-7.735	0.000	0.000	0.000	0.000
137	E	138	ALA	0	0.068	0.027	37.121	-0.200	-0.200	0.000	0.000	0.000	0.000
138	E	139	THR	0	-0.066	-0.044	33.873	0.344	0.344	0.000	0.000	0.000	0.000
139	E	140	LEU	0	0.037	0.033	33.092	-0.188	-0.188	0.000	0.000	0.000	0.000
140	E	141	VAL	0	-0.026	-0.018	33.157	0.215	0.215	0.000	0.000	0.000	0.000
141	E	142	CYS	0	-0.048	-0.003	28.627	0.381	0.381	0.000	0.000	0.000	0.000
142	E	143	LEU	0	-0.007	-0.008	32.183	0.048	0.048	0.000	0.000	0.000	0.000
143	E	144	ALA	0	0.033	0.029	29.433	-0.082	-0.082	0.000	0.000	0.000	0.000
144	E	145	THR	0	0.043	-0.003	31.452	-0.045	-0.045	0.000	0.000	0.000	0.000
145	E	146	GLY	0	0.028	0.000	33.294	0.147	0.147	0.000	0.000	0.000	0.000
146	E	147	PHE	0	-0.047	-0.010	27.674	0.030	0.030	0.000	0.000	0.000	0.000
147	E	148	TYR	0	0.001	-0.039	30.196	0.052	0.052	0.000	0.000	0.000	0.000
148	E	149	PRO	0	0.051	0.022	26.090	-0.102	-0.102	0.000	0.000	0.000	0.000
149	E	150	ASP	-1	-0.787	-0.874	24.853	12.123	12.123	0.000	0.000	0.000	0.000
150	E	151	HIS	0	-0.028	-0.002	22.557	0.383	0.383	0.000	0.000	0.000	0.000
151	E	152	VAL	0	0.017	0.004	23.276	0.028	0.028	0.000	0.000	0.000	0.000
152	E	153	GLU	-1	-0.764	-0.816	17.110	18.142	18.142	0.000	0.000	0.000	0.000
153	E	154	LEU	0	-0.031	-0.011	21.249	-0.284	-0.284	0.000	0.000	0.000	0.000
154	E	155	SER	0	-0.020	0.000	21.763	0.406	0.406	0.000	0.000	0.000	0.000
155	E	156	TRP	0	0.040	-0.005	23.556	-0.609	-0.609	0.000	0.000	0.000	0.000
156	E	157	TRP	0	-0.036	-0.024	21.171	0.161	0.161	0.000	0.000	0.000	0.000
157	E	158	VAL	0	0.022	0.011	27.102	-0.449	-0.449	0.000	0.000	0.000	0.000
158	E	159	ASN	0	-0.013	-0.022	29.006	0.232	0.232	0.000	0.000	0.000	0.000
159	E	160	GLY	0	0.017	0.003	28.697	0.007	0.007	0.000	0.000	0.000	0.000
160	E	161	LYS	1	0.842	0.935	23.960	-10.450	-10.450	0.000	0.000	0.000	0.000
161	E	162	GLU	-1	-0.788	-0.878	19.776	14.401	14.401	0.000	0.000	0.000	0.000
162	E	163	VAL	0	-0.049	-0.029	23.580	-0.086	-0.086	0.000	0.000	0.000	0.000
163	E	164	HIS	0	0.021	-0.016	19.586	-0.190	-0.190	0.000	0.000	0.000	0.000
164	E	165	SER	0	-0.032	-0.012	22.834	-0.183	-0.183	0.000	0.000	0.000	0.000
165	E	166	GLY	0	0.035	0.012	25.499	-0.155	-0.155	0.000	0.000	0.000	0.000
166	E	167	VAL	0	-0.019	0.005	24.328	-0.317	-0.317	0.000	0.000	0.000	0.000
167	E	168	CYS	0	-0.074	-0.019	25.062	0.058	0.058	0.000	0.000	0.000	0.000
168	E	169	THR	0	0.052	0.024	23.841	-0.425	-0.425	0.000	0.000	0.000	0.000
169	E	170	ASP	-1	-0.740	-0.844	25.436	10.047	10.047	0.000	0.000	0.000	0.000
170	E	171	PRO	0	-0.035	-0.026	23.233	0.302	0.302	0.000	0.000	0.000	0.000
171	E	172	GLN	0	0.005	-0.001	22.708	0.346	0.346	0.000	0.000	0.000	0.000
172	E	173	PRO	0	-0.013	0.006	24.933	-0.375	-0.375	0.000	0.000	0.000	0.000
173	E	174	LEU	0	-0.003	0.011	28.176	-0.103	-0.103	0.000	0.000	0.000	0.000
174	E	175	LYS	1	0.872	0.934	31.845	-8.980	-8.980	0.000	0.000	0.000	0.000
175	E	176	GLU	-1	-0.796	-0.904	34.119	8.532	8.532	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.070	-0.042	36.940	-0.435	-0.435	0.000	0.000	0.000	0.000
177	E	178	PRO	0	-0.006	-0.015	37.130	0.025	0.025	0.000	0.000	0.000	0.000
178	E	179	ALA	0	-0.004	0.005	38.204	0.081	0.081	0.000	0.000	0.000	0.000
179	E	180	LEU	0	0.001	0.013	39.122	-0.041	-0.041	0.000	0.000	0.000	0.000
180	E	181	ASN	0	-0.020	-0.026	37.089	0.278	0.278	0.000	0.000	0.000	0.000
181	E	182	ASP	-1	-0.709	-0.790	33.555	9.739	9.739	0.000	0.000	0.000	0.000
182	E	183	SER	0	-0.104	-0.055	35.034	-0.163	-0.163	0.000	0.000	0.000	0.000
183	E	184	ARG	1	0.806	0.927	33.604	-8.433	-8.433	0.000	0.000	0.000	0.000
184	E	185	TYR	0	-0.025	-0.025	28.436	-0.256	-0.256	0.000	0.000	0.000	0.000
185	E	186	ALA	0	0.017	0.014	32.108	-0.053	-0.053	0.000	0.000	0.000	0.000
186	E	187	LEU	0	-0.043	-0.022	25.063	0.195	0.195	0.000	0.000	0.000	0.000
187	E	188	SER	0	-0.022	0.006	29.655	-0.133	-0.133	0.000	0.000	0.000	0.000
188	E	189	SER	0	0.005	-0.021	26.333	0.324	0.324	0.000	0.000	0.000	0.000
189	E	190	ARG	1	0.803	0.873	28.753	-10.212	-10.212	0.000	0.000	0.000	0.000
190	E	191	LEU	0	0.009	0.021	28.365	0.350	0.350	0.000	0.000	0.000	0.000
191	E	192	ARG	1	0.822	0.899	30.176	-8.566	-8.566	0.000	0.000	0.000	0.000
192	E	193	VAL	0	0.004	0.004	31.487	0.228	0.228	0.000	0.000	0.000	0.000
193	E	194	SER	0	0.005	-0.008	33.985	-0.184	-0.184	0.000	0.000	0.000	0.000
194	E	195	ALA	0	0.081	0.031	37.277	0.057	0.057	0.000	0.000	0.000	0.000
195	E	196	THR	0	-0.011	0.000	40.052	-0.045	-0.045	0.000	0.000	0.000	0.000
196	E	197	PHE	0	-0.017	-0.002	33.085	-0.038	-0.038	0.000	0.000	0.000	0.000
197	E	198	TRP	0	0.055	0.030	37.715	0.177	0.177	0.000	0.000	0.000	0.000
198	E	199	GLN	0	-0.004	-0.010	39.093	-0.142	-0.142	0.000	0.000	0.000	0.000
199	E	200	ASN	0	0.035	0.023	38.419	-0.354	-0.354	0.000	0.000	0.000	0.000
200	E	201	PRO	0	0.026	0.009	40.167	0.209	0.209	0.000	0.000	0.000	0.000
201	E	202	ARG	1	0.826	0.907	39.482	-7.287	-7.287	0.000	0.000	0.000	0.000
202	E	203	ASN	0	-0.051	-0.004	35.858	0.280	0.280	0.000	0.000	0.000	0.000
203	E	204	HIS	0	-0.030	-0.014	32.970	-0.010	-0.010	0.000	0.000	0.000	0.000
204	E	205	PHE	0	-0.010	-0.023	32.071	0.319	0.319	0.000	0.000	0.000	0.000
205	E	206	ARG	1	0.932	0.959	26.063	-11.333	-11.333	0.000	0.000	0.000	0.000
206	E	208	GLN	0	0.018	0.012	22.965	-0.575	-0.575	0.000	0.000	0.000	0.000
207	E	209	VAL	0	0.005	-0.011	25.100	0.407	0.407	0.000	0.000	0.000	0.000
208	E	210	GLN	0	0.040	0.028	19.391	-0.847	-0.847	0.000	0.000	0.000	0.000
209	E	211	PHE	0	0.014	0.004	23.380	-0.051	-0.051	0.000	0.000	0.000	0.000
210	E	212	TYR	0	-0.076	-0.057	17.870	0.406	0.406	0.000	0.000	0.000	0.000
211	E	213	GLY	0	0.069	0.017	23.077	-0.199	-0.199	0.000	0.000	0.000	0.000
212	E	214	LEU	0	-0.058	-0.035	24.981	0.347	0.347	0.000	0.000	0.000	0.000
213	E	215	SER	0	0.006	-0.022	24.317	0.196	0.196	0.000	0.000	0.000	0.000
214	E	216	GLU	-1	-0.884	-0.955	25.348	11.313	11.313	0.000	0.000	0.000	0.000
215	E	217	ASN	0	-0.068	-0.051	25.344	-0.065	-0.065	0.000	0.000	0.000	0.000
216	E	218	ASP	-1	-0.854	-0.890	27.356	11.281	11.281	0.000	0.000	0.000	0.000
217	E	219	GLU	-1	-0.916	-0.952	30.135	8.878	8.878	0.000	0.000	0.000	0.000
218	E	220	TRP	0	-0.036	-0.048	33.950	0.161	0.161	0.000	0.000	0.000	0.000
219	E	221	THR	0	0.001	0.003	35.894	-0.074	-0.074	0.000	0.000	0.000	0.000
220	E	222	GLN	0	-0.062	-0.033	38.618	-0.158	-0.158	0.000	0.000	0.000	0.000
221	E	223	ASP	-1	-0.873	-0.928	40.335	7.329	7.329	0.000	0.000	0.000	0.000
222	E	224	ARG	1	0.798	0.905	34.917	-8.768	-8.768	0.000	0.000	0.000	0.000
223	E	225	ALA	0	0.052	0.013	35.339	0.093	0.093	0.000	0.000	0.000	0.000
224	E	226	LYS	1	0.850	0.933	29.478	-10.515	-10.515	0.000	0.000	0.000	0.000
225	E	227	PRO	0	-0.018	0.017	31.186	0.207	0.207	0.000	0.000	0.000	0.000
226	E	228	VAL	0	0.015	-0.006	27.164	0.286	0.286	0.000	0.000	0.000	0.000
227	E	229	THR	0	-0.026	-0.005	21.449	-0.147	-0.147	0.000	0.000	0.000	0.000
228	E	230	GLN	0	-0.066	-0.031	24.867	-0.396	-0.396	0.000	0.000	0.000	0.000
229	E	231	ILE	0	0.008	0.008	22.121	0.234	0.234	0.000	0.000	0.000	0.000
230	E	232	VAL	0	0.017	0.028	26.034	-0.388	-0.388	0.000	0.000	0.000	0.000
231	E	233	SER	0	-0.046	-0.053	28.224	0.458	0.458	0.000	0.000	0.000	0.000
232	E	234	ALA	0	0.010	0.030	30.501	-0.293	-0.293	0.000	0.000	0.000	0.000
233	E	235	GLU	-1	-0.886	-0.949	32.535	9.218	9.218	0.000	0.000	0.000	0.000
234	E	236	ALA	0	0.008	0.017	34.711	-0.249	-0.249	0.000	0.000	0.000	0.000
235	E	237	TRP	0	-0.009	-0.020	36.349	0.215	0.215	0.000	0.000	0.000	0.000
236	E	238	GLY	0	0.005	0.010	38.849	-0.087	-0.087	0.000	0.000	0.000	0.000
237	E	239	ARG	1	0.785	0.859	40.262	-7.049	-7.049	0.000	0.000	0.000	0.000
238	E	240	ALA	0	-0.012	0.008	43.816	-0.008	-0.008	0.000	0.000	0.000	0.000
239	E	241	ASP	-1	-0.886	-0.927	46.186	6.435	6.435	0.000	0.000	0.000	0.000

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