FMO DATABASE

FMODB ID: NN1QQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1859723.037643
FMO2-HF: Nuclear repulsion	1787823.34833
FMO2-HF: Total energy	-71899.689313
FMO2-MP2: Total energy	-72107.96235

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.
-36.962	-23.189	21.663	-12.881	-22.556	-0.006

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 : -0.005 / q_NPA : 0.001

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	-0.046	-0.025	3.433	1.011	3.175	0.007	-0.913	-1.259	0.002
4	F	7	ASP	-1	-0.791	-0.877	5.333	-0.345	-0.296	-0.001	-0.002	-0.045	0.000
5	F	8	TYR	0	-0.071	-0.052	8.768	0.410	0.410	0.000	0.000	0.000	0.000
6	F	9	ARG	1	0.864	0.921	11.164	-0.294	-0.294	0.000	0.000	0.000	0.000
7	F	10	ILE	0	0.011	0.006	14.900	0.069	0.069	0.000	0.000	0.000	0.000
8	F	11	LEU	0	-0.032	-0.009	17.224	-0.010	-0.010	0.000	0.000	0.000	0.000
9	F	12	GLY	0	0.048	0.022	20.224	0.011	0.011	0.000	0.000	0.000	0.000
10	F	13	GLU	-1	-0.883	-0.943	23.235	0.009	0.009	0.000	0.000	0.000	0.000
11	F	14	SER	0	-0.070	-0.045	25.950	-0.015	-0.015	0.000	0.000	0.000	0.000
12	F	15	MET	0	-0.037	0.002	25.180	-0.004	-0.004	0.000	0.000	0.000	0.000
13	F	16	GLN	0	-0.023	-0.010	20.564	-0.011	-0.011	0.000	0.000	0.000	0.000
14	F	17	THR	0	-0.026	-0.017	17.683	0.034	0.034	0.000	0.000	0.000	0.000
15	F	18	VAL	0	0.007	0.011	12.303	-0.050	-0.050	0.000	0.000	0.000	0.000
16	F	19	GLU	-1	-0.800	-0.865	13.713	0.486	0.486	0.000	0.000	0.000	0.000
17	F	20	ILE	0	0.003	-0.003	7.193	-0.155	-0.155	0.000	0.000	0.000	0.000
18	F	21	GLU	-1	-0.809	-0.901	9.106	0.507	0.507	0.000	0.000	0.000	0.000
19	F	22	LEU	0	-0.010	-0.001	5.343	0.032	0.032	0.000	0.000	0.000	0.000
20	F	23	ASP	-1	-0.806	-0.904	7.354	0.353	0.353	0.000	0.000	0.000	0.000
21	F	24	PRO	0	-0.073	-0.042	7.143	0.940	0.940	0.000	0.000	0.000	0.000
22	F	25	GLY	0	-0.014	0.003	4.765	-0.424	-0.339	-0.001	-0.023	-0.061	0.000
23	F	26	GLU	-1	-0.849	-0.929	2.512	-10.674	-2.894	5.443	-5.956	-7.267	-0.051
24	F	27	THR	0	-0.055	-0.043	2.092	-13.081	-16.454	13.139	-3.438	-6.328	0.029
25	F	28	VAL	0	-0.001	0.006	3.264	-1.075	-0.387	0.115	0.420	-1.223	0.001
26	F	29	ILE	0	-0.046	-0.024	5.952	-0.336	-0.336	0.000	0.000	0.000	0.000
27	F	30	ALA	0	0.065	0.031	8.857	-0.315	-0.315	0.000	0.000	0.000	0.000
28	F	31	GLU	-1	-0.804	-0.888	12.300	0.434	0.434	0.000	0.000	0.000	0.000
29	F	32	ALA	0	-0.015	-0.023	15.844	0.019	0.019	0.000	0.000	0.000	0.000
30	F	33	GLY	0	-0.021	-0.013	17.988	-0.068	-0.068	0.000	0.000	0.000	0.000
31	F	34	ALA	0	-0.013	0.009	16.096	-0.033	-0.033	0.000	0.000	0.000	0.000
32	F	35	MET	0	-0.046	-0.005	14.827	-0.003	-0.003	0.000	0.000	0.000	0.000
33	F	36	ASN	0	-0.021	-0.014	16.944	-0.051	-0.051	0.000	0.000	0.000	0.000
34	F	37	TYR	0	-0.071	-0.074	16.980	-0.063	-0.063	0.000	0.000	0.000	0.000
35	F	38	MET	0	0.020	0.001	14.662	0.132	0.132	0.000	0.000	0.000	0.000
36	F	39	THR	0	-0.014	-0.006	15.092	-0.091	-0.091	0.000	0.000	0.000	0.000
37	F	40	GLY	0	-0.001	-0.008	15.261	0.092	0.092	0.000	0.000	0.000	0.000
38	F	41	ASP	-1	-0.840	-0.913	14.306	0.681	0.681	0.000	0.000	0.000	0.000
39	F	42	ILE	0	0.015	0.026	10.017	0.089	0.089	0.000	0.000	0.000	0.000
40	F	43	ARG	1	0.751	0.867	10.639	-1.080	-1.080	0.000	0.000	0.000	0.000
41	F	44	PHE	0	0.012	-0.006	10.617	0.271	0.271	0.000	0.000	0.000	0.000
42	F	45	THR	0	-0.005	-0.007	10.137	-0.124	-0.124	0.000	0.000	0.000	0.000
43	F	46	ALA	0	-0.032	-0.004	12.866	-0.093	-0.093	0.000	0.000	0.000	0.000
44	F	47	ARG	1	0.957	0.993	12.123	-0.573	-0.573	0.000	0.000	0.000	0.000
45	F	75	MET	0	-0.061	-0.028	12.611	0.059	0.059	0.000	0.000	0.000	0.000
46	F	76	THR	0	-0.087	-0.053	13.179	-0.072	-0.072	0.000	0.000	0.000	0.000
47	F	77	HIS	0	0.037	0.022	7.729	-0.044	-0.044	0.000	0.000	0.000	0.000
48	F	78	PHE	0	0.027	-0.010	8.431	-0.586	-0.586	0.000	0.000	0.000	0.000
49	F	79	THR	0	0.013	-0.017	5.023	1.268	1.268	0.000	0.000	0.000	0.000
50	F	80	ASN	0	-0.003	-0.013	6.397	-1.072	-1.072	0.000	0.000	0.000	0.000
51	F	81	GLU	-1	-0.867	-0.907	7.234	1.109	1.109	0.000	0.000	0.000	0.000
52	F	82	GLY	0	0.028	0.035	9.548	-0.228	-0.228	0.000	0.000	0.000	0.000
53	F	83	GLN	0	-0.100	-0.054	11.816	-0.028	-0.028	0.000	0.000	0.000	0.000
54	F	84	GLY	0	0.000	-0.005	13.872	-0.014	-0.014	0.000	0.000	0.000	0.000
55	F	85	LYS	1	0.845	0.916	11.382	-0.074	-0.074	0.000	0.000	0.000	0.000
56	F	86	GLN	0	-0.041	0.005	11.368	-0.196	-0.196	0.000	0.000	0.000	0.000
57	F	87	HIS	0	0.003	-0.023	11.025	0.220	0.220	0.000	0.000	0.000	0.000
58	F	88	VAL	0	-0.010	-0.012	10.932	0.007	0.007	0.000	0.000	0.000	0.000
59	F	89	ALA	0	-0.011	0.019	12.370	-0.048	-0.048	0.000	0.000	0.000	0.000
60	F	90	PHE	0	0.010	-0.005	10.361	0.009	0.009	0.000	0.000	0.000	0.000
61	F	91	ALA	0	0.002	-0.003	15.627	-0.085	-0.085	0.000	0.000	0.000	0.000
62	F	92	ALA	0	0.058	0.039	18.651	0.034	0.034	0.000	0.000	0.000	0.000
63	F	93	PRO	0	-0.017	-0.019	20.508	-0.016	-0.016	0.000	0.000	0.000	0.000
64	F	94	TYR	0	-0.067	-0.053	22.464	-0.028	-0.028	0.000	0.000	0.000	0.000
65	F	95	PRO	0	0.015	0.009	24.874	0.001	0.001	0.000	0.000	0.000	0.000
66	F	96	GLY	0	0.018	-0.009	25.033	-0.014	-0.014	0.000	0.000	0.000	0.000
67	F	97	SER	0	-0.042	-0.014	22.926	0.011	0.011	0.000	0.000	0.000	0.000
68	F	98	VAL	0	0.003	-0.003	16.450	0.004	0.004	0.000	0.000	0.000	0.000
69	F	99	VAL	0	-0.054	-0.029	17.423	-0.022	-0.022	0.000	0.000	0.000	0.000
70	F	100	ALA	0	0.041	0.025	13.233	0.032	0.032	0.000	0.000	0.000	0.000
71	F	101	VAL	0	-0.058	-0.040	13.090	0.024	0.024	0.000	0.000	0.000	0.000
72	F	102	ASP	-1	-0.819	-0.912	10.012	-1.688	-1.688	0.000	0.000	0.000	0.000
73	F	103	LEU	0	-0.038	-0.021	9.727	0.222	0.222	0.000	0.000	0.000	0.000
74	F	104	ASP	-1	-0.891	-0.925	10.270	-0.945	-0.945	0.000	0.000	0.000	0.000
75	F	105	ASP	-1	-0.944	-0.972	12.094	-0.507	-0.507	0.000	0.000	0.000	0.000
76	F	106	VAL	0	-0.138	-0.072	14.583	0.134	0.134	0.000	0.000	0.000	0.000
77	F	107	GLY	0	-0.033	-0.011	15.496	0.062	0.062	0.000	0.000	0.000	0.000
78	F	108	GLY	0	0.019	0.010	11.875	0.041	0.041	0.000	0.000	0.000	0.000
79	F	109	ARG	1	0.729	0.824	12.669	0.389	0.389	0.000	0.000	0.000	0.000
80	F	110	LEU	0	0.005	0.012	14.866	0.010	0.010	0.000	0.000	0.000	0.000
81	F	111	PHE	0	-0.017	-0.005	16.561	0.040	0.040	0.000	0.000	0.000	0.000
82	F	112	CYS	0	0.028	0.001	17.284	-0.013	-0.013	0.000	0.000	0.000	0.000
83	F	113	GLN	0	-0.031	-0.019	19.828	0.025	0.025	0.000	0.000	0.000	0.000
84	F	114	LYS	1	0.897	0.933	19.578	-0.233	-0.233	0.000	0.000	0.000	0.000
85	F	115	ASP	-1	-0.911	-0.960	19.434	0.163	0.163	0.000	0.000	0.000	0.000
86	F	116	SER	0	-0.035	0.004	20.008	0.008	0.008	0.000	0.000	0.000	0.000
87	F	117	PHE	0	-0.002	0.010	10.885	-0.022	-0.022	0.000	0.000	0.000	0.000
88	F	118	LEU	0	-0.042	-0.007	14.547	0.032	0.032	0.000	0.000	0.000	0.000
89	F	119	CYS	0	-0.046	-0.030	10.152	0.066	0.066	0.000	0.000	0.000	0.000
90	F	120	ALA	0	-0.004	-0.001	7.782	-0.291	-0.291	0.000	0.000	0.000	0.000
91	F	121	ALA	0	0.104	0.063	2.785	0.842	1.297	0.114	-0.142	-0.428	0.000
92	F	122	TYR	0	-0.038	-0.011	2.828	-7.043	-3.202	2.419	-1.905	-4.355	0.022
93	F	123	GLY	0	0.027	0.015	2.882	-3.398	-1.314	0.428	-0.922	-1.590	-0.009
94	F	124	THR	0	-0.040	-0.024	5.445	-0.527	-0.527	0.000	0.000	0.000	0.000
95	F	125	ARG	1	0.910	0.947	7.839	0.572	0.572	0.000	0.000	0.000	0.000
96	F	126	VAL	0	0.020	0.017	10.865	-0.089	-0.089	0.000	0.000	0.000	0.000
97	F	127	GLY	0	-0.013	-0.003	13.278	0.037	0.037	0.000	0.000	0.000	0.000
98	F	128	ILE	0	-0.014	-0.014	16.952	-0.018	-0.018	0.000	0.000	0.000	0.000
99	F	129	ALA	0	-0.004	0.004	20.588	-0.021	-0.021	0.000	0.000	0.000	0.000
100	F	144	PHE	0	-0.014	-0.012	26.374	0.005	0.005	0.000	0.000	0.000	0.000
101	F	145	ILE	0	0.006	-0.001	23.219	-0.004	-0.004	0.000	0.000	0.000	0.000
102	F	146	LEU	0	-0.024	0.009	22.281	0.010	0.010	0.000	0.000	0.000	0.000
103	F	147	GLN	0	-0.009	-0.019	17.170	0.016	0.016	0.000	0.000	0.000	0.000
104	F	148	LYS	1	0.846	0.914	17.213	0.128	0.128	0.000	0.000	0.000	0.000
105	F	149	LEU	0	0.023	0.017	12.112	0.070	0.070	0.000	0.000	0.000	0.000
106	F	150	GLU	-1	-0.809	-0.884	12.149	-0.324	-0.324	0.000	0.000	0.000	0.000
107	F	151	GLY	0	-0.039	-0.026	8.166	0.133	0.133	0.000	0.000	0.000	0.000
108	F	152	ASP	-1	-0.884	-0.938	5.372	-2.135	-2.135	0.000	0.000	0.000	0.000
109	F	153	GLY	0	0.092	0.052	5.272	-0.651	-0.651	0.000	0.000	0.000	0.000
110	F	154	LEU	0	-0.036	-0.010	6.302	0.851	0.851	0.000	0.000	0.000	0.000
111	F	155	VAL	0	-0.028	-0.015	7.455	0.230	0.230	0.000	0.000	0.000	0.000
112	F	156	PHE	0	0.008	0.000	8.390	-0.029	-0.029	0.000	0.000	0.000	0.000
113	F	157	VAL	0	-0.003	-0.005	13.041	0.092	0.092	0.000	0.000	0.000	0.000
114	F	158	HIS	0	-0.006	-0.009	16.496	-0.005	-0.005	0.000	0.000	0.000	0.000
115	F	159	ALA	0	-0.009	-0.008	19.938	-0.011	-0.011	0.000	0.000	0.000	0.000
116	F	160	GLY	0	0.030	0.018	23.545	0.005	0.005	0.000	0.000	0.000	0.000
117	F	161	GLY	0	-0.032	-0.025	26.487	-0.015	-0.015	0.000	0.000	0.000	0.000
118	F	162	THR	0	-0.044	-0.030	28.614	-0.002	-0.002	0.000	0.000	0.000	0.000
119	F	163	LEU	0	0.063	0.048	22.647	-0.002	-0.002	0.000	0.000	0.000	0.000
120	F	164	ILE	0	-0.022	-0.010	25.957	-0.006	-0.006	0.000	0.000	0.000	0.000
121	F	165	ARG	1	0.923	0.962	21.918	0.204	0.204	0.000	0.000	0.000	0.000
122	F	166	ARG	1	0.900	0.949	26.597	0.083	0.083	0.000	0.000	0.000	0.000
123	F	167	GLN	0	0.095	0.049	25.549	-0.016	-0.016	0.000	0.000	0.000	0.000
124	F	168	LEU	0	-0.060	-0.011	27.833	0.016	0.016	0.000	0.000	0.000	0.000
125	F	169	ASN	0	-0.048	-0.050	29.342	-0.023	-0.023	0.000	0.000	0.000	0.000
126	F	170	GLY	0	0.031	0.019	32.036	0.004	0.004	0.000	0.000	0.000	0.000
127	F	171	GLU	-1	-0.894	-0.927	33.352	-0.092	-0.092	0.000	0.000	0.000	0.000
128	F	172	THR	0	-0.023	-0.030	33.948	-0.002	-0.002	0.000	0.000	0.000	0.000
129	F	173	LEU	0	-0.011	0.004	31.017	0.004	0.004	0.000	0.000	0.000	0.000
130	F	174	ARG	1	0.919	0.949	34.346	0.041	0.041	0.000	0.000	0.000	0.000
131	F	175	VAL	0	-0.015	0.006	30.188	0.001	0.001	0.000	0.000	0.000	0.000
132	F	176	ASP	-1	-0.765	-0.882	32.467	0.017	0.017	0.000	0.000	0.000	0.000
133	F	177	THR	0	0.018	0.002	29.876	0.000	0.000	0.000	0.000	0.000	0.000
134	F	178	GLY	0	0.048	0.038	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
135	F	179	CYS	0	-0.093	-0.046	27.793	0.008	0.008	0.000	0.000	0.000	0.000
136	F	180	LEU	0	0.005	0.012	24.309	-0.008	-0.008	0.000	0.000	0.000	0.000
137	F	181	VAL	0	-0.017	0.010	20.572	0.012	0.012	0.000	0.000	0.000	0.000
138	F	182	ALA	0	0.033	-0.008	19.328	0.009	0.009	0.000	0.000	0.000	0.000
139	F	183	PHE	0	-0.050	-0.029	20.979	0.005	0.005	0.000	0.000	0.000	0.000
140	F	184	THR	0	0.048	0.036	19.425	-0.005	-0.005	0.000	0.000	0.000	0.000
141	F	185	ASP	-1	-0.790	-0.887	19.214	-0.246	-0.246	0.000	0.000	0.000	0.000
142	F	186	GLY	0	0.014	0.012	21.629	-0.005	-0.005	0.000	0.000	0.000	0.000
143	F	187	ILE	0	-0.060	-0.024	25.253	0.015	0.015	0.000	0.000	0.000	0.000
144	F	188	ASP	-1	-0.809	-0.889	26.682	-0.102	-0.102	0.000	0.000	0.000	0.000
145	F	189	TYR	0	-0.031	-0.031	25.754	0.002	0.002	0.000	0.000	0.000	0.000
146	F	190	ASP	-1	-0.875	-0.911	30.542	-0.044	-0.044	0.000	0.000	0.000	0.000
147	F	191	VAL	0	0.004	-0.015	30.716	0.001	0.001	0.000	0.000	0.000	0.000
148	F	192	GLN	0	0.013	0.011	34.031	0.005	0.005	0.000	0.000	0.000	0.000
149	F	193	LEU	0	0.005	0.008	37.501	0.002	0.002	0.000	0.000	0.000	0.000
150	F	194	ALA	0	-0.028	-0.002	40.159	-0.003	-0.003	0.000	0.000	0.000	0.000
151	F	207	LEU	0	-0.006	-0.017	37.962	0.001	0.001	0.000	0.000	0.000	0.000
152	F	208	LEU	0	0.008	0.013	34.253	-0.004	-0.004	0.000	0.000	0.000	0.000
153	F	209	LEU	0	-0.022	-0.017	35.411	0.001	0.001	0.000	0.000	0.000	0.000
154	F	210	THR	0	0.028	-0.007	29.899	0.002	0.002	0.000	0.000	0.000	0.000
155	F	211	THR	0	-0.065	-0.046	33.378	0.000	0.000	0.000	0.000	0.000	0.000
156	F	212	LEU	0	0.004	0.004	28.189	-0.001	-0.001	0.000	0.000	0.000	0.000
157	F	213	LYS	1	0.852	0.902	31.131	0.086	0.086	0.000	0.000	0.000	0.000
158	F	214	GLY	0	0.056	0.047	29.615	-0.002	-0.002	0.000	0.000	0.000	0.000
159	F	215	SER	0	-0.078	-0.054	28.355	0.007	0.007	0.000	0.000	0.000	0.000
160	F	216	GLY	0	0.075	0.053	24.560	-0.013	-0.013	0.000	0.000	0.000	0.000
161	F	217	THR	0	-0.047	-0.030	21.958	0.013	0.013	0.000	0.000	0.000	0.000
162	F	218	VAL	0	0.001	-0.003	23.416	-0.001	-0.001	0.000	0.000	0.000	0.000
163	F	219	TRP	0	0.044	0.011	19.626	0.012	0.012	0.000	0.000	0.000	0.000
164	F	220	LEU	0	-0.016	-0.012	23.984	0.011	0.011	0.000	0.000	0.000	0.000
165	F	221	GLN	0	0.060	0.028	24.987	0.006	0.006	0.000	0.000	0.000	0.000
166	F	222	SER	0	-0.038	-0.021	27.530	0.004	0.004	0.000	0.000	0.000	0.000
167	F	223	LEU	0	-0.045	-0.034	29.634	0.001	0.001	0.000	0.000	0.000	0.000
168	F	224	PRO	0	0.025	0.022	27.653	0.010	0.010	0.000	0.000	0.000	0.000
169	F	225	PHE	0	0.055	0.038	26.125	0.000	0.000	0.000	0.000	0.000	0.000
170	F	226	SER	0	0.041	0.016	28.175	0.000	0.000	0.000	0.000	0.000	0.000
171	F	227	ARG	1	0.831	0.909	30.695	-0.025	-0.025	0.000	0.000	0.000	0.000
172	F	228	LEU	0	0.000	0.000	30.137	-0.002	-0.002	0.000	0.000	0.000	0.000
173	F	229	ALA	0	0.032	0.010	31.225	-0.001	-0.001	0.000	0.000	0.000	0.000
174	F	230	GLY	0	0.026	0.018	33.229	-0.001	-0.001	0.000	0.000	0.000	0.000
175	F	231	ARG	1	0.950	0.972	36.000	-0.043	-0.043	0.000	0.000	0.000	0.000
176	F	232	ILE	0	0.000	0.008	34.952	-0.003	-0.003	0.000	0.000	0.000	0.000
177	F	233	TYR	0	0.015	0.008	37.290	-0.002	-0.002	0.000	0.000	0.000	0.000
178	F	234	ASP	-1	-0.895	-0.949	38.981	0.050	0.050	0.000	0.000	0.000	0.000
179	F	235	ALA	0	-0.033	-0.018	41.026	-0.002	-0.002	0.000	0.000	0.000	0.000
180	F	236	THR	0	-0.059	-0.035	40.677	-0.001	-0.001	0.000	0.000	0.000	0.000
181	F	237	PHE	0	-0.026	-0.008	43.411	0.001	0.001	0.000	0.000	0.000	0.000
182	F	238	ARG	1	0.979	0.979	46.024	-0.052	-0.052	0.000	0.000	0.000	0.000
183	F	239	ALA	0	-0.077	-0.041	45.678	-0.001	-0.001	0.000	0.000	0.000	0.000
184	F	240	ARG	1	0.852	0.942	42.563	-0.061	-0.061	0.000	0.000	0.000	0.000
185	F	241	GLU	-1	-0.896	-0.936	46.863	0.043	0.043	0.000	0.000	0.000	0.000
186	F	242	GLU	-1	-1.017	-1.010	49.988	0.056	0.056	0.000	0.000	0.000	0.000

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