FMO DATABASE

FMODB ID: G6QK1

Calculation Name: 2C08-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C08

Chain ID: A

ChEMBL ID:

UniProt ID: O35179

Base Structure: X-ray

Registration Date: 2023-06-21

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2010091.097237
FMO2-HF: Nuclear repulsion	1926268.104642
FMO2-HF: Total energy	-83822.992595
FMO2-MP2: Total energy	-84064.790835

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:25:GLU)

Summations of interaction energy for fragment #1(A:25: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.
-16.078	-11.601	5.221	-4.475	-5.222	0.051

Interaction energy analysis for fragmet #1(A:25:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.973

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	27	THR	0	0.003	-0.016	3.816	1.264	3.696	-0.029	-1.342	-1.060	0.001
4	A	28	LYS	1	0.799	0.910	2.205	-89.689	-87.711	5.251	-3.124	-4.105	0.050
5	A	29	LEU	0	0.026	0.026	7.145	-1.456	-1.456	0.000	0.000	0.000	0.000
6	A	30	ASP	-1	-0.790	-0.890	10.600	18.948	18.948	0.000	0.000	0.000	0.000
7	A	31	ASP	-1	-0.881	-0.955	13.043	20.389	20.389	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.924	-0.945	14.564	14.190	14.190	0.000	0.000	0.000	0.000
9	A	33	PHE	0	0.002	0.004	13.708	-0.245	-0.245	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.871	0.920	8.546	-23.493	-23.493	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.791	-0.857	14.022	13.784	13.784	0.000	0.000	0.000	0.000
12	A	36	MET	0	-0.024	-0.006	17.315	-0.683	-0.683	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.835	-0.932	12.968	19.650	19.650	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.811	0.870	16.419	-14.859	-14.859	0.000	0.000	0.000	0.000
15	A	39	LYS	1	0.928	0.969	17.890	-12.561	-12.561	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.047	0.045	19.862	-0.617	-0.617	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.821	-0.880	18.804	13.924	13.924	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.066	-0.038	20.839	-0.517	-0.517	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.010	-0.019	23.133	-0.570	-0.570	0.000	0.000	0.000	0.000
20	A	44	SER	0	-0.017	0.002	23.699	-0.369	-0.369	0.000	0.000	0.000	0.000
21	A	45	ARG	1	0.827	0.870	20.414	-13.731	-13.731	0.000	0.000	0.000	0.000
22	A	46	ALA	0	-0.015	0.003	25.850	-0.393	-0.393	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.037	0.023	28.526	-0.379	-0.379	0.000	0.000	0.000	0.000
24	A	48	MET	0	0.012	0.012	28.505	-0.443	-0.443	0.000	0.000	0.000	0.000
25	A	49	GLU	-1	-0.857	-0.906	29.679	9.488	9.488	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.015	0.004	31.459	-0.354	-0.354	0.000	0.000	0.000	0.000
27	A	51	MET	0	-0.005	0.029	33.187	-0.408	-0.408	0.000	0.000	0.000	0.000
28	A	52	THR	0	-0.026	-0.024	33.182	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	53	LYS	1	0.864	0.892	33.027	-9.228	-9.228	0.000	0.000	0.000	0.000
30	A	54	THR	0	-0.005	-0.001	37.348	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	55	ILE	0	-0.020	-0.014	38.019	-0.274	-0.274	0.000	0.000	0.000	0.000
32	A	56	GLU	-1	-0.907	-0.951	37.830	7.761	7.761	0.000	0.000	0.000	0.000
33	A	57	TYR	0	-0.038	-0.007	41.217	-0.164	-0.164	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.015	0.001	43.095	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.080	-0.042	44.419	-0.224	-0.224	0.000	0.000	0.000	0.000
36	A	60	PRO	0	0.035	0.022	44.487	0.121	0.121	0.000	0.000	0.000	0.000
37	A	61	ASN	0	0.011	0.003	45.362	0.096	0.096	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.016	-0.011	42.732	0.005	0.005	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.069	-0.026	44.552	0.047	0.047	0.000	0.000	0.000	0.000
40	A	64	SER	0	-0.009	-0.005	46.966	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.827	0.910	40.008	-7.417	-7.417	0.000	0.000	0.000	0.000
42	A	66	ALA	0	-0.029	-0.010	43.894	0.141	0.141	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.895	0.950	42.786	-6.799	-6.799	0.000	0.000	0.000	0.000
44	A	87	PRO	0	0.005	0.002	52.475	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	88	GLN	0	0.002	-0.016	51.351	0.146	0.146	0.000	0.000	0.000	0.000
46	A	89	ALA	0	0.019	0.009	53.764	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.855	-0.936	54.436	5.652	5.652	0.000	0.000	0.000	0.000
48	A	91	ALA	0	0.043	0.022	57.607	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	92	LEU	0	-0.011	-0.005	56.387	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.018	-0.009	59.694	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.040	0.014	61.526	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	95	GLU	-1	-0.966	-0.975	63.151	4.844	4.844	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.008	-0.006	64.095	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	97	MET	0	-0.031	-0.012	64.228	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.017	0.016	67.317	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	99	LYS	1	0.753	0.866	68.684	-4.564	-4.564	0.000	0.000	0.000	0.000
57	A	100	PHE	0	0.023	-0.010	67.549	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	101	GLY	0	0.022	0.024	71.538	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.909	0.949	70.023	-4.496	-4.496	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.917	-0.936	73.657	4.290	4.290	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.065	-0.026	74.797	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	105	GLY	0	0.002	0.010	77.491	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	106	ASP	-1	-0.956	-1.011	79.224	3.921	3.921	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.954	-0.956	81.525	3.740	3.740	0.000	0.000	0.000	0.000
65	A	108	CYS	0	-0.070	-0.017	79.303	0.011	0.011	0.000	0.000	0.000	0.000
66	A	109	ASN	0	0.047	0.013	78.547	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	110	PHE	0	0.006	-0.013	71.076	0.042	0.042	0.000	0.000	0.000	0.000
68	A	111	GLY	0	0.092	0.046	74.214	0.059	0.059	0.000	0.000	0.000	0.000
69	A	112	PRO	0	0.029	0.013	74.269	0.074	0.074	0.000	0.000	0.000	0.000
70	A	113	ALA	0	0.010	0.012	73.029	0.050	0.050	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.048	-0.019	69.166	0.081	0.081	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.025	0.012	69.681	0.071	0.071	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.816	-0.887	70.163	4.287	4.287	0.000	0.000	0.000	0.000
74	A	117	VAL	0	0.000	-0.009	65.842	0.064	0.064	0.000	0.000	0.000	0.000
75	A	118	GLY	0	0.051	0.018	65.852	0.090	0.090	0.000	0.000	0.000	0.000
76	A	119	GLU	-1	-0.867	-0.924	65.318	4.689	4.689	0.000	0.000	0.000	0.000
77	A	120	ALA	0	-0.006	0.003	64.924	0.070	0.070	0.000	0.000	0.000	0.000
78	A	121	MET	0	-0.030	-0.012	58.909	0.101	0.101	0.000	0.000	0.000	0.000
79	A	122	ARG	1	0.742	0.834	60.802	-4.730	-4.730	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.872	-0.926	61.093	4.923	4.923	0.000	0.000	0.000	0.000
81	A	124	LEU	0	-0.014	-0.018	58.164	0.096	0.096	0.000	0.000	0.000	0.000
82	A	125	SER	0	0.030	0.010	56.973	0.127	0.127	0.000	0.000	0.000	0.000
83	A	126	GLU	-1	-0.887	-0.919	56.312	5.152	5.152	0.000	0.000	0.000	0.000
84	A	127	VAL	0	-0.011	-0.003	55.268	0.098	0.098	0.000	0.000	0.000	0.000
85	A	128	LYS	1	0.807	0.911	48.939	-6.122	-6.122	0.000	0.000	0.000	0.000
86	A	129	ASP	-1	-0.841	-0.908	51.889	5.861	5.861	0.000	0.000	0.000	0.000
87	A	130	SER	0	-0.091	-0.060	51.845	0.110	0.110	0.000	0.000	0.000	0.000
88	A	131	LEU	0	0.025	0.020	48.016	0.107	0.107	0.000	0.000	0.000	0.000
89	A	132	ASP	-1	-0.778	-0.875	47.603	6.643	6.643	0.000	0.000	0.000	0.000
90	A	133	MET	0	-0.051	-0.031	47.050	0.186	0.186	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.892	-0.947	47.616	6.363	6.363	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.004	-0.004	42.924	0.163	0.163	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.769	0.852	42.197	-6.942	-6.942	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.043	-0.029	42.649	0.084	0.084	0.000	0.000	0.000	0.000
95	A	138	ASN	0	-0.001	-0.003	43.243	0.113	0.113	0.000	0.000	0.000	0.000
96	A	139	PHE	0	-0.019	-0.006	36.889	0.123	0.123	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.024	-0.013	38.308	0.204	0.204	0.000	0.000	0.000	0.000
98	A	141	ASP	-1	-0.775	-0.864	37.576	7.540	7.540	0.000	0.000	0.000	0.000
99	A	142	PRO	0	-0.011	0.008	37.501	0.198	0.198	0.000	0.000	0.000	0.000
100	A	143	LEU	0	0.054	0.038	33.142	0.268	0.268	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.032	-0.028	32.978	0.319	0.319	0.000	0.000	0.000	0.000
102	A	145	ASN	0	-0.040	-0.036	33.225	0.152	0.152	0.000	0.000	0.000	0.000
103	A	146	LEU	0	0.009	0.007	30.027	0.177	0.177	0.000	0.000	0.000	0.000
104	A	147	HIS	0	-0.007	-0.014	26.437	0.403	0.403	0.000	0.000	0.000	0.000
105	A	148	ASP	-1	-0.935	-0.960	28.686	9.398	9.398	0.000	0.000	0.000	0.000
106	A	149	LYS	1	0.854	0.924	29.307	-8.237	-8.237	0.000	0.000	0.000	0.000
107	A	150	ASP	-1	-0.782	-0.891	28.750	9.811	9.811	0.000	0.000	0.000	0.000
108	A	151	LEU	0	0.031	0.026	24.661	0.512	0.512	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.961	0.990	24.376	-9.798	-9.798	0.000	0.000	0.000	0.000
110	A	153	GLU	-1	-0.942	-0.952	24.657	11.064	11.064	0.000	0.000	0.000	0.000
111	A	154	ILE	0	0.050	0.021	21.104	0.530	0.530	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.013	0.000	20.097	0.352	0.352	0.000	0.000	0.000	0.000
113	A	156	HIS	0	-0.082	-0.045	19.879	0.834	0.834	0.000	0.000	0.000	0.000
114	A	157	HIS	0	-0.026	-0.036	20.415	0.951	0.951	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.049	0.029	15.101	0.674	0.674	0.000	0.000	0.000	0.000
116	A	159	LYS	1	0.914	0.966	15.791	-13.186	-13.186	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.911	0.953	16.246	-12.269	-12.269	0.000	0.000	0.000	0.000
118	A	161	LEU	0	0.016	0.016	13.873	0.539	0.539	0.000	0.000	0.000	0.000
119	A	162	GLU	-1	-0.776	-0.862	9.274	27.602	27.602	0.000	0.000	0.000	0.000
120	A	163	GLY	0	-0.034	-0.018	12.037	1.227	1.227	0.000	0.000	0.000	0.000
121	A	164	ARG	1	0.768	0.854	13.520	-13.703	-13.703	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.795	0.906	5.323	-30.831	-30.764	-0.001	-0.009	-0.057	0.000
123	A	166	LEU	0	-0.033	-0.016	7.614	1.468	1.468	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.895	-0.953	9.977	18.550	18.550	0.000	0.000	0.000	0.000
125	A	168	PHE	0	0.037	0.017	10.117	-0.347	-0.347	0.000	0.000	0.000	0.000
126	A	169	ASP	-1	-0.756	-0.865	6.436	34.384	34.384	0.000	0.000	0.000	0.000
127	A	170	TYR	0	-0.081	-0.046	8.420	0.238	0.238	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.818	0.873	10.452	-16.691	-16.691	0.000	0.000	0.000	0.000
129	A	172	LYS	1	0.921	0.972	9.435	-22.854	-22.854	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.938	0.952	6.578	-31.856	-31.856	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.828	0.926	10.245	-18.154	-18.154	0.000	0.000	0.000	0.000
132	A	175	GLN	0	0.086	0.059	13.402	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	176	GLY	0	-0.009	-0.008	15.218	-0.847	-0.847	0.000	0.000	0.000	0.000
134	A	177	LYS	1	0.892	0.934	17.576	-15.916	-15.916	0.000	0.000	0.000	0.000
135	A	178	ILE	0	-0.016	0.015	16.342	-0.523	-0.523	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.023	0.020	20.075	0.112	0.112	0.000	0.000	0.000	0.000
137	A	180	ASP	-1	-0.853	-0.939	20.035	14.041	14.041	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.802	-0.873	20.353	12.277	12.277	0.000	0.000	0.000	0.000
139	A	182	GLU	-1	-0.851	-0.910	19.170	14.646	14.646	0.000	0.000	0.000	0.000
140	A	183	LEU	0	-0.008	-0.002	13.517	0.503	0.503	0.000	0.000	0.000	0.000
141	A	184	ARG	1	0.815	0.886	16.924	-11.826	-11.826	0.000	0.000	0.000	0.000
142	A	185	GLN	0	-0.005	-0.022	19.218	0.320	0.320	0.000	0.000	0.000	0.000
143	A	186	ALA	0	-0.051	-0.019	15.343	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.004	0.002	14.194	0.497	0.497	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.847	-0.914	16.255	12.319	12.319	0.000	0.000	0.000	0.000
146	A	189	LYS	1	0.884	0.936	18.440	-13.520	-13.520	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.017	-0.009	12.197	0.157	0.157	0.000	0.000	0.000	0.000
148	A	191	ASP	-1	-0.856	-0.932	16.288	16.776	16.776	0.000	0.000	0.000	0.000
149	A	192	GLU	-1	-0.795	-0.884	18.203	12.787	12.787	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.045	-0.045	17.988	-0.251	-0.251	0.000	0.000	0.000	0.000
151	A	194	LYS	1	0.796	0.885	14.327	-17.485	-17.485	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.910	-0.948	17.674	12.168	12.168	0.000	0.000	0.000	0.000
153	A	196	ILE	0	-0.054	-0.024	21.191	-0.448	-0.448	0.000	0.000	0.000	0.000
154	A	197	ALA	0	-0.023	-0.016	18.316	-0.387	-0.387	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.794	-0.891	18.008	14.960	14.960	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.011	0.008	20.856	-0.522	-0.522	0.000	0.000	0.000	0.000
157	A	200	SER	0	0.010	0.006	23.094	-0.216	-0.216	0.000	0.000	0.000	0.000
158	A	201	MET	0	-0.033	-0.021	17.239	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	202	PHE	0	-0.013	0.001	23.164	-0.155	-0.155	0.000	0.000	0.000	0.000
160	A	203	ASN	0	-0.050	-0.052	25.115	-0.624	-0.624	0.000	0.000	0.000	0.000
161	A	204	LEU	0	-0.003	0.008	25.346	-0.291	-0.291	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.070	-0.056	22.224	-0.201	-0.201	0.000	0.000	0.000	0.000
163	A	206	GLU	-1	-0.936	-0.947	26.765	9.523	9.523	0.000	0.000	0.000	0.000
164	A	207	MET	0	-0.019	0.004	29.705	-0.336	-0.336	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.883	-0.950	30.064	9.722	9.722	0.000	0.000	0.000	0.000
166	A	209	ILE	0	-0.043	-0.023	32.610	-0.244	-0.244	0.000	0.000	0.000	0.000
167	A	210	GLU	-1	-0.869	-0.944	35.064	8.095	8.095	0.000	0.000	0.000	0.000
168	A	211	GLN	0	0.020	0.019	31.381	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	212	VAL	0	-0.015	-0.016	34.884	-0.194	-0.194	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.009	0.004	37.224	-0.262	-0.262	0.000	0.000	0.000	0.000
171	A	214	GLN	0	-0.020	-0.020	34.964	-0.201	-0.201	0.000	0.000	0.000	0.000
172	A	215	LEU	0	-0.018	-0.011	35.397	-0.169	-0.169	0.000	0.000	0.000	0.000
173	A	216	SER	0	-0.019	-0.011	39.517	-0.230	-0.230	0.000	0.000	0.000	0.000
174	A	217	ALA	0	0.021	0.011	42.364	-0.186	-0.186	0.000	0.000	0.000	0.000
175	A	218	LEU	0	-0.016	0.003	40.334	-0.166	-0.166	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.004	-0.008	42.615	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.055	-0.018	45.199	-0.295	-0.295	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.067	0.047	46.863	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	222	GLN	0	-0.047	-0.044	44.300	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	223	LEU	0	-0.030	-0.010	48.670	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	224	GLU	-1	-0.807	-0.896	51.065	5.472	5.472	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.016	0.008	51.503	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	226	HIS	0	-0.001	-0.017	49.503	-0.207	-0.207	0.000	0.000	0.000	0.000
184	A	227	LYS	1	0.816	0.910	54.330	-5.774	-5.774	0.000	0.000	0.000	0.000
185	A	228	GLN	0	0.031	0.020	56.870	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	229	ALA	0	0.003	-0.002	56.752	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	230	VAL	0	-0.009	-0.009	57.663	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.007	-0.002	60.107	-0.141	-0.141	0.000	0.000	0.000	0.000
189	A	232	ILE	0	0.014	0.015	61.349	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	233	LEU	0	0.015	-0.001	59.435	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	234	GLN	0	-0.010	0.014	63.724	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	235	GLN	0	0.004	0.005	65.884	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	236	VAL	0	-0.003	-0.009	65.999	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	237	THR	0	-0.034	-0.027	66.162	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.014	-0.010	68.759	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	239	ARG	1	0.869	0.924	71.651	-4.337	-4.337	0.000	0.000	0.000	0.000
197	A	240	LEU	0	0.000	0.000	69.063	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-0.846	-0.917	72.488	4.246	4.246	0.000	0.000	0.000	0.000
199	A	242	GLU	-1	-0.929	-0.969	74.211	3.952	3.952	0.000	0.000	0.000	0.000
200	A	243	ARG	1	0.906	0.940	76.009	-4.171	-4.171	0.000	0.000	0.000	0.000
201	A	244	ILE	0	-0.070	-0.036	73.315	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	245	ARG	1	0.784	0.878	76.178	-4.162	-4.162	0.000	0.000	0.000	0.000
203	A	246	GLN	0	-0.100	-0.039	80.305	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	247	ALA	0	-0.039	0.000	80.911	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:GLU)