FMO DATABASE

FMODB ID: G5NG1

Calculation Name: 1YOX-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YOX

Chain ID: F

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1856611.099459
FMO2-HF: Nuclear repulsion	1784713.628519
FMO2-HF: Total energy	-71897.470941
FMO2-MP2: Total energy	-72105.899046

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(F:4:HIS)

Summations of interaction energy for fragment #1(F:4:HIS)

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.
-15.352	-7.383	19.477	-9.417	-18.029	0.016

Interaction energy analysis for fragmet #1(F:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.044

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	F	6	LEU	0	-0.028	-0.006	2.949	-0.373	2.035	0.158	-0.976	-1.591	-0.003
4	F	7	ASP	-1	-0.797	-0.863	5.259	0.089	0.141	-0.001	-0.003	-0.048	0.000
5	F	8	TYR	0	-0.037	-0.040	8.662	0.188	0.188	0.000	0.000	0.000	0.000
6	F	9	ARG	1	0.952	0.966	11.264	-0.140	-0.140	0.000	0.000	0.000	0.000
7	F	10	ILE	0	-0.003	0.006	14.828	0.007	0.007	0.000	0.000	0.000	0.000
8	F	11	LEU	0	-0.028	-0.013	17.213	0.018	0.018	0.000	0.000	0.000	0.000
9	F	12	GLY	0	0.028	0.007	20.178	-0.014	-0.014	0.000	0.000	0.000	0.000
10	F	13	GLU	-1	-0.939	-0.970	23.144	-0.010	-0.010	0.000	0.000	0.000	0.000
11	F	14	SER	0	-0.025	-0.025	24.947	-0.008	-0.008	0.000	0.000	0.000	0.000
12	F	15	MET	0	-0.062	-0.033	24.917	-0.009	-0.009	0.000	0.000	0.000	0.000
13	F	16	GLN	0	-0.001	0.025	20.150	-0.008	-0.008	0.000	0.000	0.000	0.000
14	F	17	THR	0	-0.024	-0.014	17.405	-0.006	-0.006	0.000	0.000	0.000	0.000
15	F	18	VAL	0	0.007	0.029	12.207	0.015	0.015	0.000	0.000	0.000	0.000
16	F	19	GLU	-1	-0.877	-0.928	13.767	0.286	0.286	0.000	0.000	0.000	0.000
17	F	20	ILE	0	-0.010	-0.023	7.138	-0.081	-0.081	0.000	0.000	0.000	0.000
18	F	21	GLU	-1	-0.854	-0.947	9.593	0.675	0.675	0.000	0.000	0.000	0.000
19	F	22	LEU	0	-0.045	-0.029	5.475	-0.016	-0.016	0.000	0.000	0.000	0.000
20	F	23	ASP	-1	-0.816	-0.892	6.557	1.013	1.013	0.000	0.000	0.000	0.000
21	F	24	PRO	0	-0.093	-0.060	6.823	0.879	0.879	0.000	0.000	0.000	0.000
22	F	25	GLY	0	-0.006	-0.003	5.293	0.267	0.267	0.000	0.000	0.000	0.000
23	F	26	GLU	-1	-0.916	-0.951	2.546	-0.713	2.497	2.600	-2.555	-3.255	0.006
24	F	27	THR	0	-0.042	-0.041	2.609	-10.729	-8.770	1.440	-0.236	-3.163	0.018
25	F	28	VAL	0	-0.006	0.006	3.584	-1.435	-0.599	0.024	-0.247	-0.614	-0.001
26	F	29	ILE	0	-0.018	-0.015	6.062	-0.076	-0.076	0.000	0.000	0.000	0.000
27	F	30	ALA	0	0.042	0.017	8.894	-0.066	-0.066	0.000	0.000	0.000	0.000
28	F	31	GLU	-1	-0.851	-0.913	12.273	-0.320	-0.320	0.000	0.000	0.000	0.000
29	F	32	ALA	0	-0.021	-0.016	15.870	0.045	0.045	0.000	0.000	0.000	0.000
30	F	33	GLY	0	-0.053	-0.037	17.987	-0.009	-0.009	0.000	0.000	0.000	0.000
31	F	34	ALA	0	0.048	0.032	15.839	0.013	0.013	0.000	0.000	0.000	0.000
32	F	35	MET	0	-0.067	0.003	15.154	0.016	0.016	0.000	0.000	0.000	0.000
33	F	36	ASN	0	-0.029	-0.015	16.837	-0.017	-0.017	0.000	0.000	0.000	0.000
34	F	37	TYR	0	-0.084	-0.084	17.052	-0.027	-0.027	0.000	0.000	0.000	0.000
35	F	38	MET	0	0.025	0.009	14.557	0.025	0.025	0.000	0.000	0.000	0.000
36	F	39	THR	0	-0.027	-0.006	15.638	-0.053	-0.053	0.000	0.000	0.000	0.000
37	F	40	GLY	0	-0.023	-0.017	15.690	0.057	0.057	0.000	0.000	0.000	0.000
38	F	41	ASP	-1	-0.947	-0.986	14.564	0.468	0.468	0.000	0.000	0.000	0.000
39	F	42	ILE	0	0.042	0.039	10.667	0.079	0.079	0.000	0.000	0.000	0.000
40	F	43	ARG	1	0.895	0.943	11.005	-0.490	-0.490	0.000	0.000	0.000	0.000
41	F	44	PHE	0	0.016	0.006	10.867	0.074	0.074	0.000	0.000	0.000	0.000
42	F	45	THR	0	-0.038	-0.028	11.144	-0.027	-0.027	0.000	0.000	0.000	0.000
43	F	46	ALA	0	-0.038	-0.010	13.726	-0.059	-0.059	0.000	0.000	0.000	0.000
44	F	47	ARG	1	0.973	1.003	11.350	0.382	0.382	0.000	0.000	0.000	0.000
45	F	75	MET	0	-0.070	-0.033	11.936	-0.014	-0.014	0.000	0.000	0.000	0.000
46	F	76	THR	0	-0.076	-0.054	13.342	-0.025	-0.025	0.000	0.000	0.000	0.000
47	F	77	HIS	0	0.031	0.020	6.793	0.149	0.149	0.000	0.000	0.000	0.000
48	F	78	PHE	0	0.014	-0.014	9.001	-0.084	-0.084	0.000	0.000	0.000	0.000
49	F	79	THR	0	0.034	0.022	5.715	0.517	0.517	0.000	0.000	0.000	0.000
50	F	80	ASN	0	0.001	0.004	6.829	-0.879	-0.879	0.000	0.000	0.000	0.000
51	F	81	GLU	-1	-0.938	-0.971	8.000	0.425	0.425	0.000	0.000	0.000	0.000
52	F	82	GLY	0	0.049	0.053	10.282	-0.153	-0.153	0.000	0.000	0.000	0.000
53	F	83	GLN	0	-0.075	-0.047	11.648	0.134	0.134	0.000	0.000	0.000	0.000
54	F	84	GLY	0	-0.040	-0.029	13.422	-0.087	-0.087	0.000	0.000	0.000	0.000
55	F	85	LYS	1	0.947	0.970	11.555	-0.383	-0.383	0.000	0.000	0.000	0.000
56	F	86	GLN	0	0.007	0.031	11.297	-0.252	-0.252	0.000	0.000	0.000	0.000
57	F	87	HIS	0	0.009	0.009	11.050	0.170	0.170	0.000	0.000	0.000	0.000
58	F	88	VAL	0	-0.014	-0.010	10.694	-0.053	-0.053	0.000	0.000	0.000	0.000
59	F	89	ALA	0	-0.019	0.006	12.418	-0.038	-0.038	0.000	0.000	0.000	0.000
60	F	90	PHE	0	0.016	0.004	10.340	-0.035	-0.035	0.000	0.000	0.000	0.000
61	F	91	ALA	0	-0.009	-0.020	15.537	-0.015	-0.015	0.000	0.000	0.000	0.000
62	F	92	ALA	0	0.032	0.026	18.588	-0.009	-0.009	0.000	0.000	0.000	0.000
63	F	93	PRO	0	0.013	0.002	20.403	0.018	0.018	0.000	0.000	0.000	0.000
64	F	94	TYR	0	-0.068	-0.042	22.636	0.009	0.009	0.000	0.000	0.000	0.000
65	F	95	PRO	0	0.025	0.005	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
66	F	96	GLY	0	-0.007	-0.013	25.043	-0.007	-0.007	0.000	0.000	0.000	0.000
67	F	97	SER	0	-0.006	-0.003	22.356	0.013	0.013	0.000	0.000	0.000	0.000
68	F	98	VAL	0	0.006	0.009	15.792	-0.016	-0.016	0.000	0.000	0.000	0.000
69	F	99	VAL	0	-0.055	-0.037	17.376	0.019	0.019	0.000	0.000	0.000	0.000
70	F	100	ALA	0	0.027	0.022	13.014	-0.035	-0.035	0.000	0.000	0.000	0.000
71	F	101	VAL	0	-0.057	-0.036	12.778	0.067	0.067	0.000	0.000	0.000	0.000
72	F	102	ASP	-1	-0.811	-0.919	9.947	-0.667	-0.667	0.000	0.000	0.000	0.000
73	F	103	LEU	0	-0.056	-0.023	8.349	0.117	0.117	0.000	0.000	0.000	0.000
74	F	104	ASP	-1	-0.783	-0.863	10.354	-0.045	-0.045	0.000	0.000	0.000	0.000
75	F	105	ASP	-1	-1.003	-0.983	12.234	-0.148	-0.148	0.000	0.000	0.000	0.000
76	F	106	VAL	0	-0.127	-0.083	14.246	0.021	0.021	0.000	0.000	0.000	0.000
77	F	107	GLY	0	-0.072	-0.037	15.129	0.005	0.005	0.000	0.000	0.000	0.000
78	F	108	GLY	0	0.008	0.002	11.644	0.017	0.017	0.000	0.000	0.000	0.000
79	F	109	ARG	1	0.757	0.848	12.580	0.215	0.215	0.000	0.000	0.000	0.000
80	F	110	LEU	0	0.011	0.009	14.483	0.040	0.040	0.000	0.000	0.000	0.000
81	F	111	PHE	0	-0.034	-0.008	15.816	-0.037	-0.037	0.000	0.000	0.000	0.000
82	F	112	CYS	0	0.025	-0.003	16.754	0.003	0.003	0.000	0.000	0.000	0.000
83	F	113	GLN	0	0.029	0.023	18.873	-0.004	-0.004	0.000	0.000	0.000	0.000
84	F	114	LYS	1	0.988	0.988	19.322	0.221	0.221	0.000	0.000	0.000	0.000
85	F	115	ASP	-1	-0.945	-0.976	19.445	-0.173	-0.173	0.000	0.000	0.000	0.000
86	F	116	SER	0	-0.024	-0.010	19.691	0.018	0.018	0.000	0.000	0.000	0.000
87	F	117	PHE	0	0.002	0.020	10.657	0.005	0.005	0.000	0.000	0.000	0.000
88	F	118	LEU	0	-0.022	-0.001	14.292	0.028	0.028	0.000	0.000	0.000	0.000
89	F	119	CYS	0	-0.052	-0.034	10.039	0.023	0.023	0.000	0.000	0.000	0.000
90	F	120	ALA	0	-0.011	-0.004	7.698	0.000	0.000	0.000	0.000	0.000	0.000
91	F	121	ALA	0	0.090	0.060	2.714	0.312	0.901	0.094	-0.203	-0.481	0.001
92	F	122	TYR	0	-0.051	-0.015	1.691	-0.202	-1.658	9.421	-2.780	-5.185	0.027
93	F	123	GLY	0	0.050	0.020	2.319	-7.475	-7.228	5.743	-2.393	-3.597	-0.032
94	F	124	THR	0	-0.046	-0.027	4.767	1.075	1.148	-0.001	-0.015	-0.056	0.000
95	F	125	ARG	1	0.892	0.937	6.937	0.636	0.636	0.000	0.000	0.000	0.000
96	F	126	VAL	0	0.036	0.021	10.433	0.113	0.113	0.000	0.000	0.000	0.000
97	F	127	GLY	0	-0.007	0.002	12.807	0.024	0.024	0.000	0.000	0.000	0.000
98	F	128	ILE	0	-0.020	-0.011	16.421	0.019	0.019	0.000	0.000	0.000	0.000
99	F	129	ALA	0	-0.004	0.005	19.891	0.000	0.000	0.000	0.000	0.000	0.000
100	F	144	PHE	0	-0.033	-0.029	24.707	0.001	0.001	0.000	0.000	0.000	0.000
101	F	145	ILE	0	0.006	0.005	22.499	0.003	0.003	0.000	0.000	0.000	0.000
102	F	146	LEU	0	-0.008	0.011	21.201	-0.011	-0.011	0.000	0.000	0.000	0.000
103	F	147	GLN	0	-0.027	-0.022	16.633	-0.010	-0.010	0.000	0.000	0.000	0.000
104	F	148	LYS	1	0.837	0.910	16.234	0.360	0.360	0.000	0.000	0.000	0.000
105	F	149	LEU	0	0.001	-0.009	11.348	-0.039	-0.039	0.000	0.000	0.000	0.000
106	F	150	GLU	-1	-0.831	-0.900	11.615	-0.315	-0.315	0.000	0.000	0.000	0.000
107	F	151	GLY	0	-0.002	-0.012	7.760	-0.201	-0.201	0.000	0.000	0.000	0.000
108	F	152	ASP	-1	-0.874	-0.932	5.599	1.090	1.090	0.000	0.000	0.000	0.000
109	F	153	GLY	0	0.084	0.068	4.508	-0.133	-0.082	-0.001	-0.009	-0.039	0.000
110	F	154	LEU	0	0.004	-0.004	5.417	0.492	0.492	0.000	0.000	0.000	0.000
111	F	155	VAL	0	-0.031	-0.011	7.238	-0.241	-0.241	0.000	0.000	0.000	0.000
112	F	156	PHE	0	0.005	-0.007	8.605	0.158	0.158	0.000	0.000	0.000	0.000
113	F	157	VAL	0	-0.007	-0.002	13.062	0.011	0.011	0.000	0.000	0.000	0.000
114	F	158	HIS	0	0.010	0.006	16.356	0.024	0.024	0.000	0.000	0.000	0.000
115	F	159	ALA	0	-0.060	-0.040	19.616	-0.005	-0.005	0.000	0.000	0.000	0.000
116	F	160	GLY	0	0.036	0.010	23.082	0.014	0.014	0.000	0.000	0.000	0.000
117	F	161	GLY	0	-0.052	-0.041	26.122	0.001	0.001	0.000	0.000	0.000	0.000
118	F	162	THR	0	-0.028	-0.026	27.790	0.005	0.005	0.000	0.000	0.000	0.000
119	F	163	LEU	0	0.072	0.041	22.245	-0.006	-0.006	0.000	0.000	0.000	0.000
120	F	164	ILE	0	-0.040	-0.038	25.776	0.011	0.011	0.000	0.000	0.000	0.000
121	F	165	ARG	1	0.976	1.002	20.583	0.133	0.133	0.000	0.000	0.000	0.000
122	F	166	ARG	1	0.899	0.938	25.580	0.091	0.091	0.000	0.000	0.000	0.000
123	F	167	GLN	0	0.034	0.003	24.941	-0.018	-0.018	0.000	0.000	0.000	0.000
124	F	168	LEU	0	-0.029	0.007	27.218	0.008	0.008	0.000	0.000	0.000	0.000
125	F	169	ASN	0	0.041	0.019	28.759	-0.008	-0.008	0.000	0.000	0.000	0.000
126	F	170	GLY	0	-0.017	0.001	31.217	0.006	0.006	0.000	0.000	0.000	0.000
127	F	171	GLU	-1	-0.942	-0.975	33.171	-0.069	-0.069	0.000	0.000	0.000	0.000
128	F	172	THR	0	-0.021	-0.026	33.105	-0.006	-0.006	0.000	0.000	0.000	0.000
129	F	173	LEU	0	-0.010	-0.001	30.239	0.005	0.005	0.000	0.000	0.000	0.000
130	F	174	ARG	1	0.918	0.971	32.767	0.068	0.068	0.000	0.000	0.000	0.000
131	F	175	VAL	0	0.001	0.003	29.369	0.004	0.004	0.000	0.000	0.000	0.000
132	F	176	ASP	-1	-0.893	-0.954	32.720	-0.090	-0.090	0.000	0.000	0.000	0.000
133	F	177	THR	0	0.028	0.011	29.643	-0.002	-0.002	0.000	0.000	0.000	0.000
134	F	178	GLY	0	0.023	0.026	28.352	-0.009	-0.009	0.000	0.000	0.000	0.000
135	F	179	CYS	0	-0.055	-0.040	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
136	F	180	LEU	0	-0.002	0.004	23.998	0.000	0.000	0.000	0.000	0.000	0.000
137	F	181	VAL	0	-0.013	0.007	20.152	-0.005	-0.005	0.000	0.000	0.000	0.000
138	F	182	ALA	0	0.050	0.007	18.403	-0.026	-0.026	0.000	0.000	0.000	0.000
139	F	183	PHE	0	-0.038	-0.023	19.981	0.026	0.026	0.000	0.000	0.000	0.000
140	F	184	THR	0	0.061	0.043	18.556	-0.017	-0.017	0.000	0.000	0.000	0.000
141	F	185	ASP	-1	-0.810	-0.912	19.225	-0.199	-0.199	0.000	0.000	0.000	0.000
142	F	186	GLY	0	-0.029	0.002	20.991	0.012	0.012	0.000	0.000	0.000	0.000
143	F	187	ILE	0	-0.039	-0.021	23.835	0.013	0.013	0.000	0.000	0.000	0.000
144	F	188	ASP	-1	-0.945	-0.964	25.921	-0.127	-0.127	0.000	0.000	0.000	0.000
145	F	189	TYR	0	-0.021	-0.042	24.017	0.002	0.002	0.000	0.000	0.000	0.000
146	F	190	ASP	-1	-0.921	-0.950	29.521	-0.101	-0.101	0.000	0.000	0.000	0.000
147	F	191	VAL	0	-0.015	-0.009	30.041	0.003	0.003	0.000	0.000	0.000	0.000
148	F	192	GLN	0	0.001	-0.010	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
149	F	193	LEU	0	0.002	0.005	36.723	0.000	0.000	0.000	0.000	0.000	0.000
150	F	194	ALA	0	-0.009	0.008	39.648	0.002	0.002	0.000	0.000	0.000	0.000
151	F	207	LEU	0	-0.021	-0.028	37.420	0.000	0.000	0.000	0.000	0.000	0.000
152	F	208	LEU	0	-0.006	0.015	32.912	0.002	0.002	0.000	0.000	0.000	0.000
153	F	209	LEU	0	0.011	-0.002	34.767	0.000	0.000	0.000	0.000	0.000	0.000
154	F	210	THR	0	0.017	0.000	28.894	-0.006	-0.006	0.000	0.000	0.000	0.000
155	F	211	THR	0	-0.022	-0.016	32.324	0.006	0.006	0.000	0.000	0.000	0.000
156	F	212	LEU	0	0.032	0.021	26.995	-0.006	-0.006	0.000	0.000	0.000	0.000
157	F	213	LYS	1	0.921	0.953	30.484	0.095	0.095	0.000	0.000	0.000	0.000
158	F	214	GLY	0	0.075	0.048	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
159	F	215	SER	0	-0.042	-0.037	27.724	0.011	0.011	0.000	0.000	0.000	0.000
160	F	216	GLY	0	0.060	0.057	24.140	-0.008	-0.008	0.000	0.000	0.000	0.000
161	F	217	THR	0	-0.032	-0.020	21.399	0.013	0.013	0.000	0.000	0.000	0.000
162	F	218	VAL	0	0.005	0.004	22.680	-0.014	-0.014	0.000	0.000	0.000	0.000
163	F	219	TRP	0	0.017	-0.004	18.577	0.018	0.018	0.000	0.000	0.000	0.000
164	F	220	LEU	0	-0.009	-0.011	23.226	-0.003	-0.003	0.000	0.000	0.000	0.000
165	F	221	GLN	0	0.040	0.039	25.081	0.002	0.002	0.000	0.000	0.000	0.000
166	F	222	SER	0	-0.020	0.002	26.988	0.003	0.003	0.000	0.000	0.000	0.000
167	F	223	LEU	0	-0.095	-0.059	29.126	0.007	0.007	0.000	0.000	0.000	0.000
168	F	224	PRO	0	0.036	0.034	27.523	-0.002	-0.002	0.000	0.000	0.000	0.000
169	F	225	PHE	0	0.075	0.038	26.423	0.010	0.010	0.000	0.000	0.000	0.000
170	F	226	SER	0	0.041	0.010	28.410	0.009	0.009	0.000	0.000	0.000	0.000
171	F	227	ARG	1	0.919	0.966	30.759	0.084	0.084	0.000	0.000	0.000	0.000
172	F	228	LEU	0	0.006	0.004	29.981	0.007	0.007	0.000	0.000	0.000	0.000
173	F	229	ALA	0	0.029	0.018	31.420	0.006	0.006	0.000	0.000	0.000	0.000
174	F	230	GLY	0	0.019	0.015	33.389	0.004	0.004	0.000	0.000	0.000	0.000
175	F	231	ARG	1	0.979	0.977	36.285	0.055	0.055	0.000	0.000	0.000	0.000
176	F	232	ILE	0	-0.013	0.005	34.927	0.005	0.005	0.000	0.000	0.000	0.000
177	F	233	TYR	0	0.018	0.008	37.458	0.004	0.004	0.000	0.000	0.000	0.000
178	F	234	ASP	-1	-0.880	-0.942	39.208	-0.052	-0.052	0.000	0.000	0.000	0.000
179	F	235	ALA	0	-0.020	-0.009	41.226	0.003	0.003	0.000	0.000	0.000	0.000
180	F	236	THR	0	-0.089	-0.044	40.629	0.003	0.003	0.000	0.000	0.000	0.000
181	F	237	PHE	0	-0.013	-0.020	43.568	0.001	0.001	0.000	0.000	0.000	0.000
182	F	238	ARG	1	0.998	0.989	46.289	0.025	0.025	0.000	0.000	0.000	0.000
183	F	239	ALA	0	-0.055	-0.032	45.997	0.001	0.001	0.000	0.000	0.000	0.000
184	F	240	ARG	1	0.884	0.952	42.972	0.045	0.045	0.000	0.000	0.000	0.000
185	F	241	GLU	-1	-1.004	-0.976	46.821	-0.032	-0.032	0.000	0.000	0.000	0.000
186	F	242	GLU	-1	-0.996	-0.991	49.768	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:4:HIS)