FMO DATABASE

FMODB ID: 98G92

Calculation Name: 1YOX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YOX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXU4

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1901141.698935
FMO2-HF: Nuclear repulsion	1827977.05754
FMO2-HF: Total energy	-73164.641396
FMO2-MP2: Total energy	-73376.81792

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
192.459	196.579	0.062	-1.402	-2.777	0.002

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.005 / q_NPA : -1.017

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	7	ASP	-1	-0.795	-0.865	3.846	26.518	28.139	-0.008	-0.746	-0.867	0.000
4	A	8	TYR	0	-0.045	-0.050	6.642	-0.466	-0.466	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.932	0.965	9.656	-18.713	-18.713	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.008	-0.002	12.984	0.076	0.076	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.042	-0.008	15.407	-0.917	-0.917	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.053	0.023	18.862	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.923	-0.971	21.262	11.480	11.480	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.060	-0.040	23.073	0.113	0.113	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.086	-0.041	24.087	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.015	0.009	18.806	0.307	0.307	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.009	0.016	18.179	0.215	0.215	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.021	-0.010	11.630	-0.198	-0.198	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.887	-0.937	13.726	17.684	17.684	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.007	-0.009	7.505	0.233	0.233	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.981	-1.004	8.601	23.693	23.693	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.034	-0.012	5.829	2.245	2.245	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.792	-0.895	6.823	23.389	23.389	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.131	-0.067	7.865	1.808	1.808	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.028	-0.007	8.281	0.686	0.686	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.835	-0.896	3.397	45.603	46.017	0.018	-0.111	-0.321	0.000
23	A	27	THR	0	-0.034	-0.058	4.730	-7.800	-7.727	-0.001	-0.006	-0.066	0.000
24	A	28	VAL	0	0.006	0.004	5.153	7.371	7.454	-0.001	-0.002	-0.080	0.000
25	A	29	ILE	0	-0.075	-0.041	7.680	-4.597	-4.597	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.075	0.031	10.204	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.924	-0.965	13.727	15.485	15.485	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.020	-0.028	17.322	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.042	-0.028	19.586	-0.507	-0.507	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.070	0.055	17.347	-0.443	-0.443	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.089	-0.005	16.394	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.053	-0.029	18.003	-0.621	-0.621	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.048	-0.067	17.147	-0.959	-0.959	0.000	0.000	0.000	0.000
34	A	38	MET	0	0.028	0.006	15.779	0.839	0.839	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.035	-0.012	15.716	-0.890	-0.890	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.001	-0.008	16.390	0.771	0.771	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.860	-0.934	15.528	16.004	16.004	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.016	0.019	11.524	0.764	0.764	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.831	0.926	14.172	-18.490	-18.490	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.020	0.011	13.986	1.351	1.351	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.005	0.003	14.059	-1.610	-1.610	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.015	-0.001	15.586	0.960	0.960	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.962	0.984	14.753	-19.405	-19.405	0.000	0.000	0.000	0.000
44	A	75	MET	0	-0.075	-0.035	13.557	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.037	-0.016	14.827	-1.024	-1.024	0.000	0.000	0.000	0.000
46	A	77	HIS	0	-0.018	-0.007	10.270	-0.567	-0.567	0.000	0.000	0.000	0.000
47	A	78	PHE	0	0.020	-0.003	10.653	-2.663	-2.663	0.000	0.000	0.000	0.000
48	A	79	THR	0	0.089	0.053	8.621	4.233	4.233	0.000	0.000	0.000	0.000
49	A	80	ASN	0	-0.069	-0.036	9.491	-4.965	-4.965	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.880	-0.956	11.231	23.542	23.542	0.000	0.000	0.000	0.000
51	A	82	GLY	0	-0.055	-0.006	14.127	-1.332	-1.332	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.047	-0.038	14.075	1.246	1.246	0.000	0.000	0.000	0.000
53	A	84	GLY	0	-0.038	-0.026	13.852	-1.440	-1.440	0.000	0.000	0.000	0.000
54	A	85	LYS	1	1.043	1.032	11.645	-16.342	-16.342	0.000	0.000	0.000	0.000
55	A	86	GLN	0	-0.098	-0.054	11.264	-2.639	-2.639	0.000	0.000	0.000	0.000
56	A	87	HIS	0	0.092	0.052	11.175	0.904	0.904	0.000	0.000	0.000	0.000
57	A	88	VAL	0	-0.016	-0.018	11.051	-1.253	-1.253	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.016	0.015	12.753	1.074	1.074	0.000	0.000	0.000	0.000
59	A	90	PHE	0	0.002	-0.002	11.744	-0.556	-0.556	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.032	0.002	16.259	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.048	0.041	18.919	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	93	PRO	0	-0.001	0.002	20.942	-0.509	-0.509	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.048	-0.052	22.628	-0.854	-0.854	0.000	0.000	0.000	0.000
64	A	95	PRO	0	-0.001	0.001	24.494	0.378	0.378	0.000	0.000	0.000	0.000
65	A	96	GLY	0	0.032	0.011	24.022	-0.293	-0.293	0.000	0.000	0.000	0.000
66	A	97	SER	0	0.027	0.029	20.730	0.232	0.232	0.000	0.000	0.000	0.000
67	A	98	VAL	0	0.034	0.003	14.592	0.138	0.138	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.068	-0.040	15.117	-0.355	-0.355	0.000	0.000	0.000	0.000
69	A	100	ALA	0	0.013	0.009	10.001	0.637	0.637	0.000	0.000	0.000	0.000
70	A	101	VAL	0	-0.080	-0.051	11.111	-1.278	-1.278	0.000	0.000	0.000	0.000
71	A	102	ASP	-1	-0.786	-0.909	7.042	32.273	32.273	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.051	-0.030	8.363	-2.760	-2.760	0.000	0.000	0.000	0.000
73	A	104	ASP	-1	-0.924	-0.945	8.140	23.994	23.994	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.868	-0.929	10.242	19.612	19.612	0.000	0.000	0.000	0.000
75	A	106	VAL	0	-0.182	-0.107	12.374	-2.191	-2.191	0.000	0.000	0.000	0.000
76	A	107	GLY	0	-0.048	-0.018	14.412	-0.638	-0.638	0.000	0.000	0.000	0.000
77	A	108	GLY	0	0.006	0.011	11.754	-0.340	-0.340	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.828	0.884	12.677	-17.200	-17.200	0.000	0.000	0.000	0.000
79	A	110	LEU	0	0.004	0.012	13.771	-0.899	-0.899	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.058	-0.021	16.153	0.408	0.408	0.000	0.000	0.000	0.000
81	A	112	CYS	0	0.021	-0.005	17.276	0.083	0.083	0.000	0.000	0.000	0.000
82	A	113	GLN	0	0.012	0.026	19.352	0.216	0.216	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.936	0.958	20.420	-13.664	-13.664	0.000	0.000	0.000	0.000
84	A	115	ASP	-1	-0.899	-0.950	20.470	12.972	12.972	0.000	0.000	0.000	0.000
85	A	116	SER	0	-0.039	-0.018	19.800	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	117	PHE	0	-0.034	0.000	12.642	0.662	0.662	0.000	0.000	0.000	0.000
87	A	118	LEU	0	0.022	0.018	14.364	-0.589	-0.589	0.000	0.000	0.000	0.000
88	A	119	CYS	0	-0.059	-0.040	11.165	0.045	0.045	0.000	0.000	0.000	0.000
89	A	120	ALA	0	-0.017	-0.008	8.431	-0.741	-0.741	0.000	0.000	0.000	0.000
90	A	121	ALA	0	0.089	0.056	3.322	-2.499	-2.027	0.034	-0.248	-0.257	0.002
91	A	122	TYR	0	-0.039	-0.025	4.074	-9.160	-8.891	0.000	-0.077	-0.192	0.000
92	A	123	GLY	0	0.018	0.031	3.732	10.400	10.935	0.021	-0.126	-0.429	0.000
93	A	124	THR	0	0.056	0.037	6.388	-1.149	-1.149	0.000	0.000	0.000	0.000
94	A	125	ARG	1	0.849	0.924	8.661	-22.346	-22.346	0.000	0.000	0.000	0.000
95	A	126	VAL	0	0.045	0.014	12.211	-0.834	-0.834	0.000	0.000	0.000	0.000
96	A	127	GLY	0	-0.039	-0.011	14.988	-0.729	-0.729	0.000	0.000	0.000	0.000
97	A	128	ILE	0	0.028	-0.003	18.693	0.151	0.151	0.000	0.000	0.000	0.000
98	A	129	ALA	0	-0.030	-0.002	21.669	0.051	0.051	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.946	-0.990	27.031	11.642	11.642	0.000	0.000	0.000	0.000
100	A	143	GLY	0	-0.024	-0.003	30.817	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	144	PHE	0	0.008	-0.008	25.976	0.336	0.336	0.000	0.000	0.000	0.000
102	A	145	ILE	0	0.014	0.017	23.229	0.014	0.014	0.000	0.000	0.000	0.000
103	A	146	LEU	0	-0.042	-0.011	22.312	0.162	0.162	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.022	-0.036	17.762	-0.479	-0.479	0.000	0.000	0.000	0.000
105	A	148	LYS	1	0.893	0.966	16.602	-17.481	-17.481	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.009	-0.006	12.760	0.467	0.467	0.000	0.000	0.000	0.000
107	A	150	GLU	-1	-0.878	-0.960	12.228	19.105	19.105	0.000	0.000	0.000	0.000
108	A	151	GLY	0	-0.026	-0.024	8.308	1.410	1.410	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.897	-0.948	4.469	53.189	53.388	-0.001	-0.009	-0.189	0.000
110	A	153	GLY	0	0.079	0.059	4.142	1.809	2.027	0.000	-0.037	-0.181	0.000
111	A	154	LEU	0	0.026	0.022	4.011	-7.838	-7.602	0.000	-0.040	-0.195	0.000
112	A	155	VAL	0	-0.057	-0.020	6.041	1.633	1.633	0.000	0.000	0.000	0.000
113	A	156	PHE	0	0.015	0.003	7.188	-2.330	-2.330	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.015	0.005	12.009	-0.675	-0.675	0.000	0.000	0.000	0.000
115	A	158	HIS	0	-0.005	-0.010	15.651	-0.398	-0.398	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.017	-0.011	18.867	-0.332	-0.332	0.000	0.000	0.000	0.000
117	A	160	GLY	0	0.028	0.011	22.041	-0.242	-0.242	0.000	0.000	0.000	0.000
118	A	161	GLY	0	-0.067	-0.052	25.217	-0.302	-0.302	0.000	0.000	0.000	0.000
119	A	162	THR	0	-0.026	-0.019	26.323	0.067	0.067	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.075	0.045	20.180	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	164	ILE	0	-0.053	-0.045	24.144	-0.396	-0.396	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.964	1.005	17.346	-14.407	-14.407	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.922	0.956	23.475	-10.365	-10.365	0.000	0.000	0.000	0.000
124	A	167	GLN	0	0.054	0.029	21.554	0.719	0.719	0.000	0.000	0.000	0.000
125	A	168	LEU	0	-0.027	0.000	25.395	-0.432	-0.432	0.000	0.000	0.000	0.000
126	A	169	ASN	0	0.019	0.032	27.187	0.595	0.595	0.000	0.000	0.000	0.000
127	A	170	GLY	0	-0.020	0.001	29.802	-0.362	-0.362	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.954	-0.995	30.862	9.502	9.502	0.000	0.000	0.000	0.000
129	A	172	THR	0	-0.016	-0.019	32.124	0.191	0.191	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.042	-0.011	29.000	-0.230	-0.230	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.937	0.959	32.473	-8.265	-8.265	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.015	0.021	28.681	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.827	-0.918	32.131	9.381	9.381	0.000	0.000	0.000	0.000
134	A	177	THR	0	0.015	0.005	30.322	0.455	0.455	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.030	0.019	28.551	0.379	0.379	0.000	0.000	0.000	0.000
136	A	179	CYS	0	-0.059	-0.038	27.521	0.253	0.253	0.000	0.000	0.000	0.000
137	A	180	LEU	0	-0.026	0.002	24.404	0.119	0.119	0.000	0.000	0.000	0.000
138	A	181	VAL	0	-0.002	0.019	19.661	0.079	0.079	0.000	0.000	0.000	0.000
139	A	182	ALA	0	0.057	0.011	18.151	0.492	0.492	0.000	0.000	0.000	0.000
140	A	183	PHE	0	-0.043	-0.027	19.994	-0.756	-0.756	0.000	0.000	0.000	0.000
141	A	184	THR	0	0.073	0.050	18.050	0.475	0.475	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.792	-0.875	19.777	15.219	15.219	0.000	0.000	0.000	0.000
143	A	186	GLY	0	-0.005	0.001	22.096	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	187	ILE	0	-0.072	-0.032	23.365	-0.579	-0.579	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.887	-0.942	26.540	10.840	10.840	0.000	0.000	0.000	0.000
146	A	189	TYR	0	-0.017	-0.037	25.515	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.953	-0.986	29.504	9.024	9.024	0.000	0.000	0.000	0.000
148	A	191	VAL	0	-0.003	0.012	30.533	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.014	-0.004	33.257	-0.433	-0.433	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.009	-0.021	36.835	0.143	0.143	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.003	0.016	39.592	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	195	GLY	0	-0.010	0.005	42.665	-0.135	-0.135	0.000	0.000	0.000	0.000
153	A	207	LEU	0	0.011	-0.005	37.408	0.004	0.004	0.000	0.000	0.000	0.000
154	A	208	LEU	0	0.023	0.008	34.453	-0.121	-0.121	0.000	0.000	0.000	0.000
155	A	209	LEU	0	-0.045	-0.023	34.776	0.148	0.148	0.000	0.000	0.000	0.000
156	A	210	THR	0	0.061	0.020	29.052	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	211	THR	0	-0.091	-0.047	32.397	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	212	LEU	0	0.028	0.006	26.978	0.176	0.176	0.000	0.000	0.000	0.000
159	A	213	LYS	1	0.921	0.970	30.153	-9.788	-9.788	0.000	0.000	0.000	0.000
160	A	214	GLY	0	0.082	0.061	28.946	0.210	0.210	0.000	0.000	0.000	0.000
161	A	215	SER	0	0.015	-0.020	26.275	-0.357	-0.357	0.000	0.000	0.000	0.000
162	A	216	GLY	0	0.033	0.026	22.874	0.340	0.340	0.000	0.000	0.000	0.000
163	A	217	THR	0	-0.049	-0.021	19.507	-0.328	-0.328	0.000	0.000	0.000	0.000
164	A	218	VAL	0	-0.014	-0.012	21.758	0.332	0.332	0.000	0.000	0.000	0.000
165	A	219	TRP	0	0.028	-0.007	16.344	-0.349	-0.349	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.019	-0.021	22.278	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	221	GLN	0	0.076	0.051	24.285	0.478	0.478	0.000	0.000	0.000	0.000
168	A	222	SER	0	-0.016	-0.007	26.033	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.116	-0.061	28.264	-0.498	-0.498	0.000	0.000	0.000	0.000
170	A	224	PRO	0	0.016	0.026	27.113	0.259	0.259	0.000	0.000	0.000	0.000
171	A	225	PHE	0	0.096	0.040	26.480	-0.490	-0.490	0.000	0.000	0.000	0.000
172	A	226	SER	0	0.031	0.011	28.351	-0.371	-0.371	0.000	0.000	0.000	0.000
173	A	227	ARG	1	0.893	0.950	30.991	-9.645	-9.645	0.000	0.000	0.000	0.000
174	A	228	LEU	0	0.012	0.010	30.609	-0.375	-0.375	0.000	0.000	0.000	0.000
175	A	229	ALA	0	0.044	0.020	31.867	-0.322	-0.322	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.025	0.012	33.717	-0.273	-0.273	0.000	0.000	0.000	0.000
177	A	231	ARG	1	0.948	0.964	36.316	-8.070	-8.070	0.000	0.000	0.000	0.000
178	A	232	ILE	0	-0.011	0.006	35.035	-0.282	-0.282	0.000	0.000	0.000	0.000
179	A	233	TYR	0	0.015	0.017	37.949	-0.287	-0.287	0.000	0.000	0.000	0.000
180	A	234	ASP	-1	-0.864	-0.899	39.792	7.505	7.505	0.000	0.000	0.000	0.000
181	A	235	ALA	0	-0.047	-0.035	41.580	-0.225	-0.225	0.000	0.000	0.000	0.000
182	A	236	THR	0	-0.040	-0.026	40.992	-0.178	-0.178	0.000	0.000	0.000	0.000
183	A	237	PHE	0	-0.035	-0.036	44.153	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	238	ARG	1	1.006	0.998	47.027	-6.136	-6.136	0.000	0.000	0.000	0.000
185	A	239	ALA	0	0.040	0.024	46.841	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	240	ARG	1	0.804	0.892	43.639	-7.320	-7.320	0.000	0.000	0.000	0.000
187	A	241	GLU	-1	-0.966	-0.985	48.277	6.033	6.033	0.000	0.000	0.000	0.000
188	A	242	GLU	-1	-0.969	-0.976	51.480	5.999	5.999	0.000	0.000	0.000	0.000
189	A	243	VAL	0	-0.065	-0.013	51.101	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	244	ARG	1	0.937	0.968	52.421	-6.201	-6.201	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)