FMO DATABASE

FMODB ID: 76NZK

Calculation Name: 1O5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O5H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1P6

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2187824.662766
FMO2-HF: Nuclear repulsion	2106504.466349
FMO2-HF: Total energy	-81320.196417
FMO2-MP2: Total energy	-81548.557719

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
14.509	12.26	31.637	-14.769	-14.615	0.045

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / q_NPA : -1.002

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	4	GLU	-1	-0.851	-0.932	2.314	23.652	28.330	1.483	-3.024	-3.136	-0.033
4	A	5	ARG	1	0.798	0.910	2.039	-103.353	-103.631	15.703	-8.027	-7.397	0.067
5	A	6	LEU	0	-0.027	0.009	5.196	-1.414	-1.212	-0.001	-0.009	-0.191	0.000
6	A	7	SER	0	-0.026	-0.015	7.364	-3.464	-3.464	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.071	0.011	11.076	0.309	0.309	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.840	0.905	13.456	-17.538	-17.538	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.865	-0.925	9.940	29.091	29.091	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.026	0.010	8.680	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.003	-0.004	11.031	-0.868	-0.868	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.832	-0.896	14.471	17.293	17.293	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.043	-0.030	8.496	0.467	0.467	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.022	0.005	12.558	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.076	-0.037	14.520	-1.002	-1.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.822	-0.900	13.453	21.485	21.485	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.909	0.968	17.114	-13.797	-13.797	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.784	0.862	11.892	-24.149	-24.149	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.005	0.004	15.193	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.031	0.008	8.974	-0.370	-0.370	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.053	0.021	9.591	0.794	0.794	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.087	0.043	11.257	-1.529	-1.529	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.006	-0.020	13.865	0.409	0.409	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.062	0.030	14.931	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.058	0.034	9.769	0.279	0.279	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.028	-0.018	11.506	0.276	0.276	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.019	0.019	13.533	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.066	0.025	11.026	-0.380	-0.380	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.032	-0.007	9.603	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.051	-0.036	12.102	-0.649	-0.649	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.067	0.019	15.305	-0.659	-0.659	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.018	-0.009	11.405	-0.666	-0.666	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.049	-0.031	13.345	-0.563	-0.563	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.007	0.009	15.401	-0.762	-0.762	0.000	0.000	0.000	0.000
35	A	36	CYS	0	0.004	-0.002	15.352	-0.663	-0.663	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.001	0.002	15.095	-0.452	-0.452	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.005	0.007	16.997	-0.507	-0.507	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.042	0.021	20.372	-0.499	-0.499	0.000	0.000	0.000	0.000
39	A	40	GLH	0	-0.061	-0.056	16.430	-0.214	-0.214	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.069	-0.025	20.286	-0.246	-0.246	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.017	0.000	22.041	-0.420	-0.420	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.058	0.042	23.145	-0.427	-0.427	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.006	-0.016	20.438	-0.525	-0.525	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.110	-0.043	24.567	-0.367	-0.367	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.020	-0.015	27.451	-0.489	-0.489	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.925	0.990	23.957	-10.957	-10.957	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.885	0.941	27.155	-9.888	-9.888	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.911	0.971	31.398	-8.390	-8.390	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.930	0.964	33.722	-6.935	-6.935	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.077	-0.048	37.411	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.040	0.018	33.261	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.799	-0.906	33.793	7.745	7.745	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.982	-0.988	34.975	7.664	7.664	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.020	0.010	32.229	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.873	-0.949	30.057	9.422	9.422	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.009	0.006	28.968	0.301	0.301	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.834	-0.928	28.074	10.019	10.019	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.019	0.005	26.567	0.458	0.458	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.928	-0.988	24.390	10.384	10.384	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.785	0.892	23.078	-10.284	-10.284	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.010	0.013	22.165	0.454	0.454	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.038	-0.025	19.550	0.569	0.569	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.939	-0.968	17.774	14.646	14.646	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.045	0.026	17.467	0.682	0.682	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.070	-0.043	17.066	0.635	0.635	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.844	-0.878	13.585	17.265	17.265	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.864	-0.932	12.631	18.939	18.939	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.023	-0.025	12.963	0.926	0.926	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.873	0.934	10.529	-16.726	-16.726	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.005	0.017	7.658	1.653	1.653	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.917	0.966	8.446	-14.326	-14.326	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	0.007	9.721	1.047	1.047	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.010	-0.024	5.524	0.706	0.706	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.929	-0.957	5.376	34.449	34.449	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.025	-0.032	6.440	1.684	1.684	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.029	0.025	6.981	-0.421	-0.421	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.921	0.963	1.449	-64.025	-70.876	14.452	-3.709	-3.891	0.011
78	A	79	LYS	1	0.957	0.981	5.605	-24.473	-24.473	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.884	-0.931	8.870	19.854	19.854	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.014	-0.001	6.679	0.527	0.527	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.954	-0.991	5.554	37.755	37.755	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.023	-0.013	9.674	-2.031	-2.031	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.025	0.011	12.807	-2.010	-2.010	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.903	-0.957	10.879	23.652	23.652	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.857	0.916	13.617	-19.842	-19.842	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.046	0.029	15.367	-1.112	-1.112	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.004	0.010	17.292	-0.796	-0.796	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.741	0.849	13.267	-23.586	-23.586	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.014	-0.008	18.981	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.021	0.014	21.555	-0.703	-0.703	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.924	0.969	22.276	-14.519	-14.519	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.058	-0.017	22.716	-0.289	-0.289	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.036	-0.014	25.622	-0.381	-0.381	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.835	-0.945	26.061	11.155	11.155	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.034	-0.004	27.096	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.885	-0.974	22.114	13.127	13.127	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.045	0.043	21.863	0.621	0.621	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.021	0.024	22.362	0.401	0.401	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.056	-0.033	19.958	0.476	0.476	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.016	0.016	18.180	0.454	0.454	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.030	-0.001	18.438	0.625	0.625	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.848	0.940	20.440	-11.497	-11.497	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.872	-0.924	15.703	18.034	18.034	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.026	-0.006	15.741	0.537	0.537	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.012	-0.012	16.811	0.201	0.201	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.035	-0.020	17.208	-0.511	-0.511	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.004	0.022	12.120	0.077	0.077	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.028	0.022	14.964	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.013	-0.005	16.816	-0.481	-0.481	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.919	-0.967	14.982	15.838	15.838	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.035	-0.011	13.320	-0.289	-0.289	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.008	-0.016	15.778	-0.554	-0.554	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.861	0.947	18.703	-13.656	-13.656	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.006	0.010	14.540	-0.446	-0.446	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.019	0.000	16.602	-0.526	-0.526	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.919	0.962	20.077	-12.162	-12.162	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.964	-0.988	20.068	12.366	12.366	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.032	-0.026	18.945	-0.330	-0.330	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.037	0.011	21.554	-0.412	-0.412	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.006	-0.012	24.994	-0.672	-0.672	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.845	-0.902	22.289	10.795	10.795	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.040	-0.007	23.192	-0.299	-0.299	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.800	-0.897	26.274	8.561	8.561	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.907	0.962	27.985	-9.966	-9.966	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.033	-0.022	24.196	-0.234	-0.234	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.028	-0.012	28.767	-0.213	-0.213	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.966	-0.990	31.327	7.791	7.791	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.077	-0.042	31.991	-0.223	-0.223	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.029	0.013	29.993	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.061	-0.049	30.062	-0.495	-0.495	0.000	0.000	0.000	0.000
131	A	132	LYS	1	1.036	0.994	31.557	-7.505	-7.505	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.114	-0.048	32.933	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.027	0.014	26.498	0.062	0.062	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.049	0.034	28.715	0.282	0.282	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.044	0.000	28.545	0.127	0.127	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.901	-0.943	24.758	10.795	10.795	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.023	0.007	25.074	0.398	0.398	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.002	-0.003	26.315	0.175	0.175	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.015	0.000	24.611	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.006	0.001	22.051	0.328	0.328	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.010	-0.001	23.135	0.314	0.314	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.857	-0.905	25.580	10.005	10.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.060	-0.027	19.952	0.228	0.228	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.025	-0.007	21.119	0.264	0.264	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.010	0.000	22.168	0.434	0.434	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.034	0.019	22.467	0.059	0.059	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.018	-0.001	17.210	0.248	0.248	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.025	0.017	20.029	0.245	0.245	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.023	-0.024	22.101	0.106	0.106	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.078	-0.032	17.798	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.786	-0.941	15.757	16.983	16.983	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.885	0.968	19.525	-10.305	-10.305	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.035	-0.019	22.253	-0.230	-0.230	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.004	-0.003	17.710	-0.366	-0.366	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.055	0.037	20.251	0.098	0.098	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.033	-0.025	21.649	-0.278	-0.278	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.113	-0.048	19.715	-0.385	-0.385	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.011	-0.023	18.791	0.022	0.022	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.030	0.019	22.589	-0.331	-0.331	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.835	0.933	25.501	-11.442	-11.442	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.893	-0.946	24.876	10.889	10.889	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.082	-0.019	22.875	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.022	-0.007	27.185	-0.319	-0.319	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.849	-0.931	28.410	9.908	9.908	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.919	-0.972	30.049	8.647	8.647	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.015	0.005	31.438	0.110	0.110	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.022	0.004	22.149	0.026	0.026	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.919	0.966	27.620	-9.509	-9.509	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.854	0.915	29.046	-8.916	-8.916	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.003	-0.024	28.282	-0.306	-0.306	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.026	0.026	21.541	0.026	0.026	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.042	-0.040	26.198	0.154	0.154	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.828	-0.895	28.742	8.833	8.833	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.847	-0.924	23.046	12.302	12.302	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.028	-0.015	24.241	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.922	-0.958	26.328	8.847	8.847	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.927	-0.963	28.444	9.220	9.220	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.080	-0.047	23.592	0.375	0.375	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.806	-0.893	26.401	9.994	9.994	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.012	0.006	27.924	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.045	-0.032	27.822	0.063	0.063	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.029	0.018	23.186	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.856	-0.948	27.292	9.452	9.452	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.042	-0.015	30.304	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.049	-0.029	28.511	-0.167	-0.167	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.030	-0.030	28.215	-0.213	-0.213	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.004	-0.008	29.925	-0.229	-0.229	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.763	0.885	32.299	-8.929	-8.929	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.048	0.035	28.965	-0.183	-0.183	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.969	0.974	31.421	-9.212	-9.212	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.882	0.951	33.461	-7.625	-7.625	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.065	-0.030	34.598	-0.153	-0.153	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.005	-0.007	30.780	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.931	-0.957	34.937	7.403	7.403	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.052	0.016	36.618	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.022	0.003	32.644	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.058	-0.016	34.954	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.047	-0.017	37.359	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.113	-0.061	40.294	-0.174	-0.174	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.009	0.002	39.962	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)