FMO DATABASE

FMODB ID: 85JZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2013389.051962
FMO2-HF: Nuclear repulsion	1929565.060153
FMO2-HF: Total energy	-83823.991809
FMO2-MP2: Total energy	-84065.398989

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.
-16.713	-22.24	17.278	-6.034	-5.717	0.06

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 : -0.911 / q_NPA : -0.946

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	-0.056	-0.059	3.841	5.678	7.700	-0.010	-1.073	-0.939	0.002
4	A	28	LYS	1	0.807	0.904	1.895	-96.827	-104.484	17.289	-4.937	-4.695	0.058
5	A	29	LEU	0	0.013	0.000	6.582	-2.070	-2.070	0.000	0.000	0.000	0.000
6	A	30	ASP	-1	-0.785	-0.876	10.006	19.836	19.836	0.000	0.000	0.000	0.000
7	A	31	ASP	-1	-0.879	-0.953	12.751	20.796	20.796	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.925	-0.945	14.314	14.311	14.311	0.000	0.000	0.000	0.000
9	A	33	PHE	0	-0.020	-0.013	13.424	-0.352	-0.352	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.834	0.889	8.348	-23.956	-23.956	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.798	-0.864	14.039	13.886	13.886	0.000	0.000	0.000	0.000
12	A	36	MET	0	-0.023	-0.003	17.450	-0.777	-0.777	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.820	-0.909	12.349	20.728	20.728	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.828	0.879	16.183	-14.890	-14.890	0.000	0.000	0.000	0.000
15	A	39	LYS	1	0.943	0.980	17.570	-12.556	-12.556	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.033	0.035	19.378	-0.624	-0.624	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.797	-0.859	18.270	14.210	14.210	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.049	-0.029	20.338	-0.536	-0.536	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.011	-0.015	22.654	-0.611	-0.611	0.000	0.000	0.000	0.000
20	A	44	SER	0	-0.026	-0.010	23.295	-0.343	-0.343	0.000	0.000	0.000	0.000
21	A	45	ARG	1	0.793	0.845	19.937	-13.908	-13.908	0.000	0.000	0.000	0.000
22	A	46	ALA	0	0.010	0.012	25.460	-0.373	-0.373	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.018	0.011	28.105	-0.393	-0.393	0.000	0.000	0.000	0.000
24	A	48	MET	0	0.012	0.016	28.307	-0.453	-0.453	0.000	0.000	0.000	0.000
25	A	49	GLU	-1	-0.859	-0.901	29.527	9.554	9.554	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.015	0.002	31.231	-0.346	-0.346	0.000	0.000	0.000	0.000
27	A	51	MET	0	-0.012	0.027	32.668	-0.404	-0.404	0.000	0.000	0.000	0.000
28	A	52	THR	0	-0.022	-0.027	32.852	-0.283	-0.283	0.000	0.000	0.000	0.000
29	A	53	LYS	1	0.858	0.891	32.804	-9.256	-9.256	0.000	0.000	0.000	0.000
30	A	54	THR	0	-0.009	-0.006	37.041	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	55	ILE	0	-0.010	-0.010	37.696	-0.262	-0.262	0.000	0.000	0.000	0.000
32	A	56	GLU	-1	-0.903	-0.942	37.369	7.847	7.847	0.000	0.000	0.000	0.000
33	A	57	TYR	0	-0.029	-0.009	40.992	-0.168	-0.168	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.012	0.006	43.026	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.069	-0.051	44.149	-0.223	-0.223	0.000	0.000	0.000	0.000
36	A	60	PRO	0	0.041	0.031	44.144	0.114	0.114	0.000	0.000	0.000	0.000
37	A	61	ASN	0	0.019	-0.001	44.474	0.158	0.158	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.032	-0.003	42.458	0.015	0.015	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.047	-0.022	44.094	0.042	0.042	0.000	0.000	0.000	0.000
40	A	64	SER	0	0.010	0.015	46.708	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.761	0.876	39.513	-7.472	-7.472	0.000	0.000	0.000	0.000
42	A	66	ALA	0	-0.036	-0.010	43.354	0.149	0.149	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.836	0.912	42.257	-6.785	-6.785	0.000	0.000	0.000	0.000
44	A	87	PRO	0	0.009	0.004	52.403	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	88	GLN	0	-0.001	0.002	50.699	0.146	0.146	0.000	0.000	0.000	0.000
46	A	89	ALA	0	0.014	-0.002	53.430	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.849	-0.936	54.058	5.693	5.693	0.000	0.000	0.000	0.000
48	A	91	ALA	0	0.039	0.020	57.255	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	92	LEU	0	-0.007	-0.001	55.806	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.019	-0.013	59.339	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	94	ALA	0	0.040	0.017	61.199	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	95	GLU	-1	-0.974	-0.978	62.771	4.859	4.859	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.008	-0.008	63.643	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	97	MET	0	-0.046	-0.011	63.987	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.035	0.018	66.339	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	99	LYS	1	0.718	0.851	68.282	-4.571	-4.571	0.000	0.000	0.000	0.000
57	A	100	PHE	0	0.024	-0.014	67.243	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	101	GLY	0	0.014	0.013	71.061	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.910	0.954	69.289	-4.525	-4.525	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.905	-0.925	73.246	4.305	4.305	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.034	-0.011	74.278	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	105	GLY	0	-0.005	0.016	77.393	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	106	ASP	-1	-0.918	-0.991	79.121	3.958	3.958	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.954	-0.961	81.145	3.749	3.749	0.000	0.000	0.000	0.000
65	A	108	CYS	0	-0.083	-0.024	79.185	0.003	0.003	0.000	0.000	0.000	0.000
66	A	109	ASN	0	0.051	0.004	78.184	0.006	0.006	0.000	0.000	0.000	0.000
67	A	110	PHE	0	0.007	-0.004	71.150	0.048	0.048	0.000	0.000	0.000	0.000
68	A	111	GLY	0	0.067	0.034	74.011	0.061	0.061	0.000	0.000	0.000	0.000
69	A	112	PRO	0	0.017	0.013	74.013	0.074	0.074	0.000	0.000	0.000	0.000
70	A	113	ALA	0	0.018	0.022	72.799	0.050	0.050	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.031	-0.015	68.720	0.083	0.083	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.019	0.010	69.284	0.071	0.071	0.000	0.000	0.000	0.000
73	A	116	GLU	-1	-0.816	-0.885	69.811	4.297	4.297	0.000	0.000	0.000	0.000
74	A	117	VAL	0	-0.006	-0.010	65.366	0.057	0.057	0.000	0.000	0.000	0.000
75	A	118	GLY	0	0.047	0.008	65.520	0.088	0.088	0.000	0.000	0.000	0.000
76	A	119	GLU	-1	-0.872	-0.927	65.088	4.707	4.707	0.000	0.000	0.000	0.000
77	A	120	ALA	0	0.004	0.001	64.621	0.059	0.059	0.000	0.000	0.000	0.000
78	A	121	MET	0	-0.034	-0.007	58.657	0.098	0.098	0.000	0.000	0.000	0.000
79	A	122	ARG	1	0.727	0.828	60.508	-4.755	-4.755	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.875	-0.920	60.715	4.957	4.957	0.000	0.000	0.000	0.000
81	A	124	LEU	0	-0.015	-0.016	57.983	0.093	0.093	0.000	0.000	0.000	0.000
82	A	125	SER	0	0.001	-0.003	56.494	0.126	0.126	0.000	0.000	0.000	0.000
83	A	126	GLU	-1	-0.876	-0.919	55.943	5.181	5.181	0.000	0.000	0.000	0.000
84	A	127	VAL	0	-0.008	-0.001	55.327	0.088	0.088	0.000	0.000	0.000	0.000
85	A	128	LYS	1	0.825	0.909	48.865	-6.131	-6.131	0.000	0.000	0.000	0.000
86	A	129	ASP	-1	-0.837	-0.919	51.525	5.889	5.889	0.000	0.000	0.000	0.000
87	A	130	SER	0	-0.085	-0.053	51.629	0.106	0.106	0.000	0.000	0.000	0.000
88	A	131	LEU	0	0.025	0.025	47.517	0.109	0.109	0.000	0.000	0.000	0.000
89	A	132	ASP	-1	-0.766	-0.862	47.351	6.653	6.653	0.000	0.000	0.000	0.000
90	A	133	MET	0	-0.034	-0.013	46.842	0.179	0.179	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.862	-0.931	47.039	6.450	6.450	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.013	-0.001	42.507	0.156	0.156	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.779	0.870	42.000	-6.960	-6.960	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.020	-0.019	42.159	0.092	0.092	0.000	0.000	0.000	0.000
95	A	138	ASN	0	-0.018	-0.018	42.761	0.142	0.142	0.000	0.000	0.000	0.000
96	A	139	PHE	0	-0.022	-0.007	36.814	0.111	0.111	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.029	-0.013	38.011	0.211	0.211	0.000	0.000	0.000	0.000
98	A	141	ASP	-1	-0.785	-0.870	37.301	7.544	7.544	0.000	0.000	0.000	0.000
99	A	142	PRO	0	-0.027	-0.008	37.251	0.192	0.192	0.000	0.000	0.000	0.000
100	A	143	LEU	0	0.038	0.027	33.031	0.270	0.270	0.000	0.000	0.000	0.000
101	A	144	GLN	0	-0.023	-0.023	32.165	0.339	0.339	0.000	0.000	0.000	0.000
102	A	145	ASN	0	-0.029	-0.023	32.609	0.166	0.166	0.000	0.000	0.000	0.000
103	A	146	LEU	0	0.051	0.028	29.422	0.205	0.205	0.000	0.000	0.000	0.000
104	A	147	HIS	0	0.018	0.006	25.778	0.414	0.414	0.000	0.000	0.000	0.000
105	A	148	ASP	-1	-0.893	-0.934	28.185	9.318	9.318	0.000	0.000	0.000	0.000
106	A	149	LYS	1	0.776	0.876	30.026	-8.576	-8.576	0.000	0.000	0.000	0.000
107	A	150	ASP	-1	-0.803	-0.904	28.154	9.928	9.928	0.000	0.000	0.000	0.000
108	A	151	LEU	0	0.017	0.013	24.120	0.490	0.490	0.000	0.000	0.000	0.000
109	A	152	ARG	1	0.945	0.984	23.606	-9.832	-9.832	0.000	0.000	0.000	0.000
110	A	153	GLU	-1	-0.919	-0.943	24.076	11.110	11.110	0.000	0.000	0.000	0.000
111	A	154	ILE	0	0.042	0.022	20.535	0.533	0.533	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.023	-0.007	19.396	0.470	0.470	0.000	0.000	0.000	0.000
113	A	156	HIS	0	-0.068	-0.032	19.256	0.791	0.791	0.000	0.000	0.000	0.000
114	A	157	HIS	0	-0.025	-0.042	20.073	0.868	0.868	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.043	0.027	14.366	0.705	0.705	0.000	0.000	0.000	0.000
116	A	159	LYS	1	0.909	0.964	15.210	-13.163	-13.163	0.000	0.000	0.000	0.000
117	A	160	LYS	1	0.808	0.893	16.035	-12.841	-12.841	0.000	0.000	0.000	0.000
118	A	161	LEU	0	0.011	0.009	13.457	0.337	0.337	0.000	0.000	0.000	0.000
119	A	162	GLU	-1	-0.762	-0.848	8.677	28.321	28.321	0.000	0.000	0.000	0.000
120	A	163	GLY	0	-0.029	-0.018	11.821	1.218	1.218	0.000	0.000	0.000	0.000
121	A	164	ARG	1	0.774	0.860	13.716	-14.179	-14.179	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.767	0.870	4.864	-32.982	-32.874	-0.001	-0.024	-0.083	0.000
123	A	166	LEU	0	-0.025	-0.010	7.640	1.644	1.644	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.840	-0.932	10.052	18.221	18.221	0.000	0.000	0.000	0.000
125	A	168	PHE	0	0.028	0.018	10.541	-0.377	-0.377	0.000	0.000	0.000	0.000
126	A	169	ASP	-1	-0.759	-0.854	6.332	35.982	35.982	0.000	0.000	0.000	0.000
127	A	170	TYR	0	-0.092	-0.045	8.706	0.334	0.334	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.811	0.893	10.887	-17.202	-17.202	0.000	0.000	0.000	0.000
129	A	172	LYS	1	0.929	0.966	9.718	-22.115	-22.115	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.900	0.940	6.642	-32.756	-32.756	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.894	0.955	10.590	-17.888	-17.888	0.000	0.000	0.000	0.000
132	A	175	GLN	0	0.045	0.037	13.961	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	176	GLY	0	0.000	-0.002	15.927	-0.838	-0.838	0.000	0.000	0.000	0.000
134	A	177	LYS	1	0.866	0.927	18.239	-15.779	-15.779	0.000	0.000	0.000	0.000
135	A	178	ILE	0	-0.012	0.009	16.481	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.020	0.024	20.468	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	180	ASP	-1	-0.819	-0.922	19.912	14.542	14.542	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.752	-0.840	20.307	12.488	12.488	0.000	0.000	0.000	0.000
139	A	182	GLU	-1	-0.884	-0.943	19.345	14.885	14.885	0.000	0.000	0.000	0.000
140	A	183	LEU	0	-0.019	-0.011	13.618	0.567	0.567	0.000	0.000	0.000	0.000
141	A	184	ARG	1	0.748	0.838	17.089	-11.901	-11.901	0.000	0.000	0.000	0.000
142	A	185	GLN	0	-0.005	-0.020	19.711	0.203	0.203	0.000	0.000	0.000	0.000
143	A	186	ALA	0	-0.033	-0.016	15.466	0.023	0.023	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.007	0.009	14.609	0.544	0.544	0.000	0.000	0.000	0.000
145	A	188	GLU	-1	-0.817	-0.895	16.515	12.438	12.438	0.000	0.000	0.000	0.000
146	A	189	LYS	1	0.875	0.930	18.630	-13.563	-13.563	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.005	0.005	11.479	0.167	0.167	0.000	0.000	0.000	0.000
148	A	191	ASP	-1	-0.834	-0.933	16.040	17.021	17.021	0.000	0.000	0.000	0.000
149	A	192	GLU	-1	-0.747	-0.840	18.094	12.968	12.968	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.032	-0.048	17.576	-0.384	-0.384	0.000	0.000	0.000	0.000
151	A	194	LYS	1	0.798	0.902	14.005	-17.781	-17.781	0.000	0.000	0.000	0.000
152	A	195	GLU	-1	-0.895	-0.944	17.431	12.328	12.328	0.000	0.000	0.000	0.000
153	A	196	ILE	0	-0.047	-0.019	21.034	-0.470	-0.470	0.000	0.000	0.000	0.000
154	A	197	ALA	0	-0.019	0.002	17.788	-0.377	-0.377	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.794	-0.897	17.748	15.173	15.173	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.005	0.005	20.570	-0.551	-0.551	0.000	0.000	0.000	0.000
157	A	200	SER	0	-0.015	-0.018	22.527	-0.284	-0.284	0.000	0.000	0.000	0.000
158	A	201	MET	0	-0.029	-0.021	16.630	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	202	PHE	0	0.005	0.004	22.792	-0.210	-0.210	0.000	0.000	0.000	0.000
160	A	203	ASN	0	-0.067	-0.053	24.949	-0.642	-0.642	0.000	0.000	0.000	0.000
161	A	204	LEU	0	0.007	0.019	25.206	-0.310	-0.310	0.000	0.000	0.000	0.000
162	A	205	LEU	0	-0.052	-0.044	21.991	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	206	GLU	-1	-0.932	-0.952	26.627	9.527	9.527	0.000	0.000	0.000	0.000
164	A	207	MET	0	-0.023	0.001	29.486	-0.342	-0.342	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.873	-0.944	29.327	9.947	9.947	0.000	0.000	0.000	0.000
166	A	209	ILE	0	-0.043	-0.025	31.846	-0.246	-0.246	0.000	0.000	0.000	0.000
167	A	210	GLU	-1	-0.871	-0.949	34.672	8.156	8.156	0.000	0.000	0.000	0.000
168	A	211	GLN	0	-0.013	0.006	31.004	-0.209	-0.209	0.000	0.000	0.000	0.000
169	A	212	VAL	0	-0.012	-0.010	34.508	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.006	0.001	36.901	-0.267	-0.267	0.000	0.000	0.000	0.000
171	A	214	GLN	0	-0.038	-0.031	34.418	-0.204	-0.204	0.000	0.000	0.000	0.000
172	A	215	LEU	0	-0.008	-0.012	34.811	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	216	SER	0	-0.017	-0.008	39.049	-0.221	-0.221	0.000	0.000	0.000	0.000
174	A	217	ALA	0	0.022	0.009	42.009	-0.189	-0.189	0.000	0.000	0.000	0.000
175	A	218	LEU	0	-0.011	0.008	40.072	-0.155	-0.155	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.006	-0.002	42.533	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.049	-0.023	45.032	-0.295	-0.295	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.065	0.047	46.497	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	222	GLN	0	-0.034	-0.040	44.100	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	223	LEU	0	-0.026	-0.005	48.503	-0.142	-0.142	0.000	0.000	0.000	0.000
181	A	224	GLU	-1	-0.793	-0.888	50.893	5.549	5.549	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.009	0.012	51.178	-0.118	-0.118	0.000	0.000	0.000	0.000
183	A	226	HIS	0	0.010	-0.004	49.295	-0.205	-0.205	0.000	0.000	0.000	0.000
184	A	227	LYS	1	0.782	0.877	54.068	-5.784	-5.784	0.000	0.000	0.000	0.000
185	A	228	GLN	0	0.016	0.013	56.586	-0.110	-0.110	0.000	0.000	0.000	0.000
186	A	229	ALA	0	0.028	0.010	56.256	-0.106	-0.106	0.000	0.000	0.000	0.000
187	A	230	VAL	0	-0.011	-0.011	57.256	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.013	-0.003	59.704	-0.171	-0.171	0.000	0.000	0.000	0.000
189	A	232	ILE	0	0.013	0.013	60.904	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	233	LEU	0	0.025	0.011	58.886	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	234	GLN	0	-0.025	0.005	63.188	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	235	GLN	0	-0.003	-0.001	65.404	-0.115	-0.115	0.000	0.000	0.000	0.000
193	A	236	VAL	0	0.006	-0.004	65.565	-0.089	-0.089	0.000	0.000	0.000	0.000
194	A	237	THR	0	-0.032	-0.026	65.688	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.013	-0.015	68.342	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	239	ARG	1	0.861	0.924	71.164	-4.366	-4.366	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.001	0.000	68.704	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-0.844	-0.901	72.199	4.257	4.257	0.000	0.000	0.000	0.000
199	A	242	GLU	-1	-0.909	-0.942	73.942	3.947	3.947	0.000	0.000	0.000	0.000
200	A	243	ARG	1	0.933	0.945	75.847	-4.165	-4.165	0.000	0.000	0.000	0.000
201	A	244	ILE	0	-0.048	-0.017	73.356	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	245	ARG	1	0.761	0.849	75.635	-4.188	-4.188	0.000	0.000	0.000	0.000
203	A	246	GLN	0	-0.098	-0.052	80.035	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	247	ALA	0	-0.064	-0.014	80.364	-0.056	-0.056	0.000	0.000	0.000	0.000

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