FMO DATABASE

FMODB ID: 76G7K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1904506.691698
FMO2-HF: Nuclear repulsion	1831339.740363
FMO2-HF: Total energy	-73166.951335
FMO2-MP2: Total energy	-73378.961724

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.
145.014	152.956	1.267	-4.046	-5.164	0.021

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 : -0.959 / q_NPA : -1.004

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	-0.843	-0.912	3.749	22.419	23.594	0.004	-0.453	-0.727	0.001
4	A	8	TYR	0	-0.069	-0.047	6.582	-0.463	-0.463	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.791	0.873	9.807	-22.248	-22.248	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.002	-0.002	13.420	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.032	-0.006	15.839	-1.034	-1.034	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.052	0.026	19.326	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.886	-0.946	21.641	12.373	12.373	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.095	-0.070	24.189	-0.311	-0.311	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.080	-0.028	24.652	-0.312	-0.312	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.037	-0.015	19.499	0.193	0.193	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.000	-0.004	17.913	0.274	0.274	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.015	-0.008	11.955	-0.348	-0.348	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.834	-0.884	13.291	19.395	19.395	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.004	0.002	7.516	0.494	0.494	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.839	-0.911	8.710	19.988	19.988	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.001	0.006	5.977	3.629	3.629	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.837	-0.939	6.475	20.560	20.560	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.110	-0.056	7.865	2.273	2.273	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.008	0.000	8.698	0.838	0.838	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.841	-0.898	2.892	51.042	52.609	0.316	-0.907	-0.975	-0.010
23	A	27	THR	0	-0.037	-0.049	4.599	-8.653	-8.560	-0.001	-0.017	-0.075	0.000
24	A	28	VAL	0	0.021	0.014	4.278	12.188	12.409	0.000	-0.018	-0.204	0.000
25	A	29	ILE	0	-0.074	-0.038	6.601	-6.203	-6.203	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.072	0.030	9.420	0.323	0.323	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.882	-0.954	12.648	15.909	15.909	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.053	-0.034	16.383	0.160	0.160	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.033	-0.032	18.350	-1.030	-1.030	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.034	0.032	16.287	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.051	0.014	15.625	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.037	-0.020	17.129	-0.752	-0.752	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.051	-0.062	16.848	-1.255	-1.255	0.000	0.000	0.000	0.000
34	A	38	MET	0	0.033	0.003	15.475	1.091	1.091	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.029	-0.007	15.415	-0.929	-0.929	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.010	-0.019	16.772	0.589	0.589	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.821	-0.917	15.293	16.878	16.878	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.048	0.005	11.511	1.098	1.098	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.776	0.896	13.833	-20.084	-20.084	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.007	-0.006	13.578	1.647	1.647	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.002	0.006	14.312	-1.863	-1.863	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.004	0.009	15.477	1.038	1.038	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.909	0.958	13.745	-21.231	-21.231	0.000	0.000	0.000	0.000
44	A	75	MET	0	-0.049	-0.008	12.366	-0.426	-0.426	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.036	-0.021	14.582	-1.343	-1.343	0.000	0.000	0.000	0.000
46	A	77	HIS	0	0.002	-0.002	10.420	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	78	PHE	0	0.049	0.002	10.062	-3.165	-3.165	0.000	0.000	0.000	0.000
48	A	79	THR	0	0.045	0.037	8.761	5.715	5.715	0.000	0.000	0.000	0.000
49	A	80	ASN	0	-0.008	-0.007	9.432	-5.260	-5.260	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.883	-0.965	11.102	24.395	24.395	0.000	0.000	0.000	0.000
51	A	82	GLY	0	-0.004	0.015	13.610	-1.399	-1.399	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.061	-0.042	13.861	0.885	0.885	0.000	0.000	0.000	0.000
53	A	84	GLY	0	-0.024	-0.025	13.451	-1.216	-1.216	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.992	1.021	10.791	-17.945	-17.945	0.000	0.000	0.000	0.000
55	A	86	GLN	0	-0.064	-0.008	10.944	-3.012	-3.012	0.000	0.000	0.000	0.000
56	A	87	HIS	0	0.020	-0.005	10.993	1.395	1.395	0.000	0.000	0.000	0.000
57	A	88	VAL	0	-0.006	-0.015	10.712	-1.366	-1.366	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.018	0.028	12.736	1.246	1.246	0.000	0.000	0.000	0.000
59	A	90	PHE	0	0.002	-0.003	10.820	-0.515	-0.515	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.038	0.009	15.605	0.051	0.051	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.057	0.040	18.545	0.028	0.028	0.000	0.000	0.000	0.000
62	A	93	PRO	0	-0.014	-0.003	20.378	-0.619	-0.619	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.088	-0.075	22.085	-0.956	-0.956	0.000	0.000	0.000	0.000
64	A	95	PRO	0	0.008	0.012	24.423	0.400	0.400	0.000	0.000	0.000	0.000
65	A	96	GLY	0	0.033	0.004	24.308	-0.354	-0.354	0.000	0.000	0.000	0.000
66	A	97	SER	0	0.006	0.016	21.468	0.120	0.120	0.000	0.000	0.000	0.000
67	A	98	VAL	0	0.017	-0.003	15.147	0.111	0.111	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.051	-0.029	15.433	-0.384	-0.384	0.000	0.000	0.000	0.000
69	A	100	ALA	0	0.040	0.028	10.659	0.830	0.830	0.000	0.000	0.000	0.000
70	A	101	VAL	0	-0.069	-0.046	11.097	-2.125	-2.125	0.000	0.000	0.000	0.000
71	A	102	ASP	-1	-0.793	-0.893	6.322	36.728	36.728	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.030	-0.017	8.351	-3.513	-3.513	0.000	0.000	0.000	0.000
73	A	104	ASP	-1	-0.917	-0.950	8.363	20.788	20.788	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.945	-0.968	10.254	19.101	19.101	0.000	0.000	0.000	0.000
75	A	106	VAL	0	-0.156	-0.077	12.771	-1.978	-1.978	0.000	0.000	0.000	0.000
76	A	107	GLY	0	-0.030	-0.007	14.058	-0.577	-0.577	0.000	0.000	0.000	0.000
77	A	108	GLY	0	0.021	0.016	11.782	-0.594	-0.594	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.747	0.847	12.866	-17.154	-17.154	0.000	0.000	0.000	0.000
79	A	110	LEU	0	0.012	0.015	14.076	-0.928	-0.928	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.034	-0.013	15.997	0.452	0.452	0.000	0.000	0.000	0.000
81	A	112	CYS	0	-0.010	-0.020	17.589	0.192	0.192	0.000	0.000	0.000	0.000
82	A	113	GLN	0	0.010	0.030	19.636	0.057	0.057	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.846	0.902	20.138	-12.982	-12.982	0.000	0.000	0.000	0.000
84	A	115	ASP	-1	-0.882	-0.947	19.792	13.778	13.778	0.000	0.000	0.000	0.000
85	A	116	SER	0	-0.016	0.002	19.773	-0.188	-0.188	0.000	0.000	0.000	0.000
86	A	117	PHE	0	-0.012	-0.001	11.318	0.476	0.476	0.000	0.000	0.000	0.000
87	A	118	LEU	0	-0.007	0.011	14.124	-1.060	-1.060	0.000	0.000	0.000	0.000
88	A	119	CYS	0	-0.055	-0.029	9.969	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	120	ALA	0	-0.014	-0.007	7.805	-1.447	-1.447	0.000	0.000	0.000	0.000
90	A	121	ALA	0	0.104	0.064	2.556	-5.583	-3.275	0.882	-1.549	-1.640	0.021
91	A	122	TYR	0	-0.003	0.002	3.163	-22.311	-20.616	0.054	-0.861	-0.889	0.008
92	A	123	GLY	0	0.017	0.014	4.258	6.938	7.185	0.000	-0.031	-0.216	0.000
93	A	124	THR	0	-0.047	-0.022	6.308	-6.654	-6.654	0.000	0.000	0.000	0.000
94	A	125	ARG	1	0.856	0.926	8.344	-22.414	-22.414	0.000	0.000	0.000	0.000
95	A	126	VAL	0	0.055	0.017	11.869	-0.643	-0.643	0.000	0.000	0.000	0.000
96	A	127	GLY	0	-0.014	-0.002	14.411	-1.021	-1.021	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.002	-0.011	18.198	0.184	0.184	0.000	0.000	0.000	0.000
98	A	129	ALA	0	0.017	0.010	21.246	0.105	0.105	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.856	-0.928	26.116	12.550	12.550	0.000	0.000	0.000	0.000
100	A	143	GLY	0	0.008	0.010	29.794	-0.198	-0.198	0.000	0.000	0.000	0.000
101	A	144	PHE	0	-0.006	-0.010	25.504	0.385	0.385	0.000	0.000	0.000	0.000
102	A	145	ILE	0	-0.007	0.000	22.800	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	146	LEU	0	-0.015	0.010	22.277	0.305	0.305	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.022	-0.025	17.392	-0.224	-0.224	0.000	0.000	0.000	0.000
105	A	148	LYS	1	0.820	0.908	16.740	-19.056	-19.056	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.017	0.001	12.512	0.293	0.293	0.000	0.000	0.000	0.000
107	A	150	GLU	-1	-0.785	-0.894	12.667	18.376	18.376	0.000	0.000	0.000	0.000
108	A	151	GLY	0	-0.017	-0.016	9.586	1.433	1.433	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.904	-0.956	6.054	39.366	39.366	0.000	0.000	0.000	0.000
110	A	153	GLY	0	0.068	0.051	4.196	2.591	2.750	0.000	-0.038	-0.121	0.000
111	A	154	LEU	0	0.018	0.001	3.900	-8.214	-7.737	0.012	-0.172	-0.317	0.001
112	A	155	VAL	0	-0.044	-0.021	6.050	2.662	2.662	0.000	0.000	0.000	0.000
113	A	156	PHE	0	0.016	0.001	7.210	-2.751	-2.751	0.000	0.000	0.000	0.000
114	A	157	VAL	0	-0.006	-0.006	12.056	-0.577	-0.577	0.000	0.000	0.000	0.000
115	A	158	HIS	0	0.007	-0.011	15.759	-0.313	-0.313	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.017	-0.011	19.160	-0.379	-0.379	0.000	0.000	0.000	0.000
117	A	160	GLY	0	0.026	0.018	22.522	-0.190	-0.190	0.000	0.000	0.000	0.000
118	A	161	GLY	0	-0.044	-0.042	25.655	-0.416	-0.416	0.000	0.000	0.000	0.000
119	A	162	THR	0	-0.034	-0.019	26.240	0.175	0.175	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.079	0.047	20.572	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	164	ILE	0	-0.047	-0.031	24.513	-0.464	-0.464	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.879	0.953	17.821	-14.864	-14.864	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.799	0.878	23.993	-10.862	-10.862	0.000	0.000	0.000	0.000
124	A	167	GLN	0	0.061	0.052	21.944	0.792	0.792	0.000	0.000	0.000	0.000
125	A	168	LEU	0	-0.028	-0.011	25.766	-0.435	-0.435	0.000	0.000	0.000	0.000
126	A	169	ASN	0	0.009	-0.005	27.478	0.440	0.440	0.000	0.000	0.000	0.000
127	A	170	GLY	0	-0.003	0.013	30.149	-0.351	-0.351	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.824	-0.891	31.343	9.708	9.708	0.000	0.000	0.000	0.000
129	A	172	THR	0	-0.027	-0.030	32.938	0.188	0.188	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.012	0.006	29.399	-0.243	-0.243	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.909	0.941	33.044	-8.512	-8.512	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.011	0.016	28.927	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.794	-0.888	32.419	9.738	9.738	0.000	0.000	0.000	0.000
134	A	177	THR	0	0.017	-0.003	30.508	0.423	0.423	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.008	0.009	28.795	0.414	0.414	0.000	0.000	0.000	0.000
136	A	179	CYS	0	-0.068	-0.045	27.851	0.284	0.284	0.000	0.000	0.000	0.000
137	A	180	LEU	0	-0.025	-0.003	24.393	0.110	0.110	0.000	0.000	0.000	0.000
138	A	181	VAL	0	0.002	0.016	19.728	0.016	0.016	0.000	0.000	0.000	0.000
139	A	182	ALA	0	0.027	-0.006	18.391	0.605	0.605	0.000	0.000	0.000	0.000
140	A	183	PHE	0	-0.049	-0.030	20.054	-0.787	-0.787	0.000	0.000	0.000	0.000
141	A	184	THR	0	0.076	0.046	17.994	0.650	0.650	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.790	-0.893	19.568	15.149	15.149	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.010	0.010	21.763	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	187	ILE	0	-0.077	-0.028	23.685	-0.612	-0.612	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.841	-0.908	26.330	10.956	10.956	0.000	0.000	0.000	0.000
146	A	189	TYR	0	0.004	0.001	25.563	-0.192	-0.192	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.859	-0.935	29.343	8.961	8.961	0.000	0.000	0.000	0.000
148	A	191	VAL	0	-0.023	-0.001	30.529	0.148	0.148	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.031	-0.016	33.638	-0.403	-0.403	0.000	0.000	0.000	0.000
150	A	193	LEU	0	0.000	-0.008	36.902	0.178	0.178	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.025	0.028	39.579	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	195	GLY	0	-0.042	-0.021	42.608	-0.232	-0.232	0.000	0.000	0.000	0.000
153	A	207	LEU	0	0.014	-0.007	37.136	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	LEU	0	0.024	0.018	33.871	-0.147	-0.147	0.000	0.000	0.000	0.000
155	A	209	LEU	0	-0.033	-0.021	34.696	0.136	0.136	0.000	0.000	0.000	0.000
156	A	210	THR	0	0.037	0.016	29.068	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	211	THR	0	-0.061	-0.039	32.564	-0.192	-0.192	0.000	0.000	0.000	0.000
158	A	212	LEU	0	0.018	0.008	26.978	0.149	0.149	0.000	0.000	0.000	0.000
159	A	213	LYS	1	0.836	0.908	30.162	-10.376	-10.376	0.000	0.000	0.000	0.000
160	A	214	GLY	0	0.061	0.045	29.147	0.241	0.241	0.000	0.000	0.000	0.000
161	A	215	SER	0	-0.010	-0.029	26.566	-0.387	-0.387	0.000	0.000	0.000	0.000
162	A	216	GLY	0	0.018	0.022	23.116	0.359	0.359	0.000	0.000	0.000	0.000
163	A	217	THR	0	-0.051	-0.034	19.589	-0.386	-0.386	0.000	0.000	0.000	0.000
164	A	218	VAL	0	-0.013	-0.011	22.168	0.260	0.260	0.000	0.000	0.000	0.000
165	A	219	TRP	0	0.099	0.036	16.699	-0.418	-0.418	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.009	-0.003	22.541	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	221	GLN	0	0.069	0.035	24.199	0.296	0.296	0.000	0.000	0.000	0.000
168	A	222	SER	0	-0.029	-0.010	26.473	-0.304	-0.304	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.054	-0.038	28.719	-0.552	-0.552	0.000	0.000	0.000	0.000
170	A	224	PRO	0	0.045	0.038	26.984	0.243	0.243	0.000	0.000	0.000	0.000
171	A	225	PHE	0	0.059	0.028	25.876	-0.536	-0.536	0.000	0.000	0.000	0.000
172	A	226	SER	0	0.035	0.017	27.897	-0.422	-0.422	0.000	0.000	0.000	0.000
173	A	227	ARG	1	0.837	0.920	30.518	-10.126	-10.126	0.000	0.000	0.000	0.000
174	A	228	LEU	0	0.005	0.006	30.599	-0.408	-0.408	0.000	0.000	0.000	0.000
175	A	229	ALA	0	0.036	0.008	31.163	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.026	0.014	33.114	-0.299	-0.299	0.000	0.000	0.000	0.000
177	A	231	ARG	1	0.884	0.919	35.911	-8.274	-8.274	0.000	0.000	0.000	0.000
178	A	232	ILE	0	0.019	0.024	34.894	-0.293	-0.293	0.000	0.000	0.000	0.000
179	A	233	TYR	0	0.025	0.016	37.363	-0.321	-0.321	0.000	0.000	0.000	0.000
180	A	234	ASP	-1	-0.860	-0.914	39.119	7.731	7.731	0.000	0.000	0.000	0.000
181	A	235	ALA	0	-0.044	-0.025	40.889	-0.233	-0.233	0.000	0.000	0.000	0.000
182	A	236	THR	0	-0.031	-0.021	40.516	-0.195	-0.195	0.000	0.000	0.000	0.000
183	A	237	PHE	0	-0.029	-0.010	43.246	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	238	ARG	1	0.987	0.981	46.036	-6.227	-6.227	0.000	0.000	0.000	0.000
185	A	239	ALA	0	0.036	0.018	45.605	-0.109	-0.109	0.000	0.000	0.000	0.000
186	A	240	ARG	1	0.811	0.907	42.448	-7.522	-7.522	0.000	0.000	0.000	0.000
187	A	241	GLU	-1	-0.934	-0.967	47.647	6.172	6.172	0.000	0.000	0.000	0.000
188	A	242	GLU	-1	-0.969	-0.978	50.823	6.218	6.218	0.000	0.000	0.000	0.000
189	A	243	VAL	0	-0.017	0.003	49.981	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	244	ARG	1	0.893	0.951	52.045	-6.317	-6.317	0.000	0.000	0.000	0.000

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