FMO DATABASE

FMODB ID: 892MY

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	OptHSide
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	-1857679.248696
FMO2-HF: Nuclear repulsion	1785780.454561
FMO2-HF: Total energy	-71898.794135
FMO2-MP2: Total energy	-72107.142235

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.
-34.849	-26.581	25.286	-12.605	-20.942	0.003

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 : -0.004 / q_NPA : -0.006

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	-0.043	-0.017	3.266	0.118	2.835	0.047	-1.162	-1.601	0.001
4	F	7	ASP	-1	-0.811	-0.880	5.369	-0.534	-0.492	-0.001	-0.002	-0.038	0.000
5	F	8	TYR	0	-0.058	-0.048	8.770	0.463	0.463	0.000	0.000	0.000	0.000
6	F	9	ARG	1	0.886	0.933	11.301	-0.338	-0.338	0.000	0.000	0.000	0.000
7	F	10	ILE	0	-0.002	0.000	14.902	0.065	0.065	0.000	0.000	0.000	0.000
8	F	11	LEU	0	-0.028	-0.008	17.254	-0.018	-0.018	0.000	0.000	0.000	0.000
9	F	12	GLY	0	0.028	0.004	20.214	0.001	0.001	0.000	0.000	0.000	0.000
10	F	13	GLU	-1	-0.929	-0.966	23.185	0.007	0.007	0.000	0.000	0.000	0.000
11	F	14	SER	0	-0.022	-0.022	24.991	-0.011	-0.011	0.000	0.000	0.000	0.000
12	F	15	MET	0	-0.065	-0.037	24.945	-0.007	-0.007	0.000	0.000	0.000	0.000
13	F	16	GLN	0	-0.017	0.006	20.274	-0.012	-0.012	0.000	0.000	0.000	0.000
14	F	17	THR	0	-0.006	0.003	17.789	0.020	0.020	0.000	0.000	0.000	0.000
15	F	18	VAL	0	0.010	0.028	12.204	-0.031	-0.031	0.000	0.000	0.000	0.000
16	F	19	GLU	-1	-0.817	-0.885	13.967	0.541	0.541	0.000	0.000	0.000	0.000
17	F	20	ILE	0	-0.006	-0.020	7.220	-0.150	-0.150	0.000	0.000	0.000	0.000
18	F	21	GLU	-1	-0.783	-0.874	9.713	0.699	0.699	0.000	0.000	0.000	0.000
19	F	22	LEU	0	-0.040	-0.023	5.483	0.029	0.029	0.000	0.000	0.000	0.000
20	F	23	ASP	-1	-0.809	-0.905	6.663	0.614	0.614	0.000	0.000	0.000	0.000
21	F	24	PRO	0	-0.069	-0.040	6.828	1.076	1.076	0.000	0.000	0.000	0.000
22	F	25	GLY	0	-0.010	-0.006	5.157	-0.130	-0.059	-0.001	-0.013	-0.057	0.000
23	F	26	GLU	-1	-0.897	-0.945	2.407	-7.257	-1.876	5.685	-5.047	-6.019	-0.032
24	F	27	THR	0	-0.058	-0.051	1.987	-16.118	-20.461	13.013	-2.789	-5.880	0.038
25	F	28	VAL	0	-0.005	0.003	3.574	-0.849	-0.128	0.027	0.000	-0.749	0.002
26	F	29	ILE	0	-0.029	-0.018	6.066	-0.367	-0.367	0.000	0.000	0.000	0.000
27	F	30	ALA	0	0.061	0.026	8.899	-0.290	-0.290	0.000	0.000	0.000	0.000
28	F	31	GLU	-1	-0.809	-0.888	12.285	0.311	0.311	0.000	0.000	0.000	0.000
29	F	32	ALA	0	-0.007	-0.010	15.880	0.045	0.045	0.000	0.000	0.000	0.000
30	F	33	GLY	0	-0.045	-0.032	17.991	-0.058	-0.058	0.000	0.000	0.000	0.000
31	F	34	ALA	0	0.043	0.030	15.878	-0.025	-0.025	0.000	0.000	0.000	0.000
32	F	35	MET	0	-0.060	0.009	15.133	-0.031	-0.031	0.000	0.000	0.000	0.000
33	F	36	ASN	0	-0.041	-0.022	16.818	-0.067	-0.067	0.000	0.000	0.000	0.000
34	F	37	TYR	0	-0.053	-0.070	17.174	-0.060	-0.060	0.000	0.000	0.000	0.000
35	F	38	MET	0	0.018	-0.001	14.191	0.130	0.130	0.000	0.000	0.000	0.000
36	F	39	THR	0	-0.022	0.003	15.342	-0.099	-0.099	0.000	0.000	0.000	0.000
37	F	40	GLY	0	-0.014	-0.013	15.191	0.105	0.105	0.000	0.000	0.000	0.000
38	F	41	ASP	-1	-0.873	-0.939	14.349	0.757	0.757	0.000	0.000	0.000	0.000
39	F	42	ILE	0	0.034	0.034	9.788	0.117	0.117	0.000	0.000	0.000	0.000
40	F	43	ARG	1	0.812	0.898	10.295	-1.143	-1.143	0.000	0.000	0.000	0.000
41	F	44	PHE	0	0.021	0.007	10.117	0.256	0.256	0.000	0.000	0.000	0.000
42	F	45	THR	0	-0.017	-0.015	10.950	-0.094	-0.094	0.000	0.000	0.000	0.000
43	F	46	ALA	0	-0.055	-0.017	13.066	-0.088	-0.088	0.000	0.000	0.000	0.000
44	F	47	ARG	1	0.973	1.005	11.682	-0.336	-0.336	0.000	0.000	0.000	0.000
45	F	75	MET	0	-0.066	-0.035	12.552	0.053	0.053	0.000	0.000	0.000	0.000
46	F	76	THR	0	-0.081	-0.053	12.974	-0.060	-0.060	0.000	0.000	0.000	0.000
47	F	77	HIS	0	0.027	0.018	7.434	-0.004	-0.004	0.000	0.000	0.000	0.000
48	F	78	PHE	0	0.020	-0.012	8.399	-0.488	-0.488	0.000	0.000	0.000	0.000
49	F	79	THR	0	0.021	0.001	5.263	1.201	1.201	0.000	0.000	0.000	0.000
50	F	80	ASN	0	-0.016	-0.017	6.201	-1.228	-1.228	0.000	0.000	0.000	0.000
51	F	81	GLU	-1	-0.915	-0.945	7.593	1.031	1.031	0.000	0.000	0.000	0.000
52	F	82	GLY	0	0.028	0.041	9.857	-0.245	-0.245	0.000	0.000	0.000	0.000
53	F	83	GLN	0	-0.060	-0.036	11.394	0.061	0.061	0.000	0.000	0.000	0.000
54	F	84	GLY	0	-0.019	-0.018	13.359	-0.059	-0.059	0.000	0.000	0.000	0.000
55	F	85	LYS	1	0.871	0.906	11.608	-0.289	-0.289	0.000	0.000	0.000	0.000
56	F	86	GLN	0	-0.014	0.015	11.343	-0.247	-0.247	0.000	0.000	0.000	0.000
57	F	87	HIS	0	0.001	-0.008	11.106	0.269	0.269	0.000	0.000	0.000	0.000
58	F	88	VAL	0	-0.010	-0.004	10.881	-0.066	-0.066	0.000	0.000	0.000	0.000
59	F	89	ALA	0	-0.016	0.006	12.434	-0.026	-0.026	0.000	0.000	0.000	0.000
60	F	90	PHE	0	0.008	-0.003	10.548	-0.020	-0.020	0.000	0.000	0.000	0.000
61	F	91	ALA	0	-0.008	-0.013	15.560	-0.073	-0.073	0.000	0.000	0.000	0.000
62	F	92	ALA	0	0.037	0.027	18.615	0.021	0.021	0.000	0.000	0.000	0.000
63	F	93	PRO	0	0.001	-0.004	20.431	-0.004	-0.004	0.000	0.000	0.000	0.000
64	F	94	TYR	0	-0.066	-0.047	22.495	-0.023	-0.023	0.000	0.000	0.000	0.000
65	F	95	PRO	0	0.020	0.004	24.649	0.002	0.002	0.000	0.000	0.000	0.000
66	F	96	GLY	0	0.001	-0.010	25.084	-0.011	-0.011	0.000	0.000	0.000	0.000
67	F	97	SER	0	-0.037	-0.015	22.514	0.010	0.010	0.000	0.000	0.000	0.000
68	F	98	VAL	0	0.024	0.022	15.896	-0.002	-0.002	0.000	0.000	0.000	0.000
69	F	99	VAL	0	-0.036	-0.032	17.336	-0.013	-0.013	0.000	0.000	0.000	0.000
70	F	100	ALA	0	0.017	0.017	13.133	0.010	0.010	0.000	0.000	0.000	0.000
71	F	101	VAL	0	-0.063	-0.038	13.130	0.039	0.039	0.000	0.000	0.000	0.000
72	F	102	ASP	-1	-0.817	-0.918	9.970	-1.701	-1.701	0.000	0.000	0.000	0.000
73	F	103	LEU	0	-0.044	-0.021	8.696	0.250	0.250	0.000	0.000	0.000	0.000
74	F	104	ASP	-1	-0.805	-0.877	10.398	-1.130	-1.130	0.000	0.000	0.000	0.000
75	F	105	ASP	-1	-0.995	-0.977	11.772	-0.537	-0.537	0.000	0.000	0.000	0.000
76	F	106	VAL	0	-0.136	-0.090	14.112	0.136	0.136	0.000	0.000	0.000	0.000
77	F	107	GLY	0	-0.061	-0.027	14.758	0.074	0.074	0.000	0.000	0.000	0.000
78	F	108	GLY	0	0.007	0.004	11.408	0.037	0.037	0.000	0.000	0.000	0.000
79	F	109	ARG	1	0.727	0.816	12.319	0.495	0.495	0.000	0.000	0.000	0.000
80	F	110	LEU	0	0.003	0.009	14.565	0.031	0.031	0.000	0.000	0.000	0.000
81	F	111	PHE	0	-0.032	-0.008	16.070	0.023	0.023	0.000	0.000	0.000	0.000
82	F	112	CYS	0	0.032	0.003	16.729	-0.009	-0.009	0.000	0.000	0.000	0.000
83	F	113	GLN	0	-0.010	-0.001	19.068	0.024	0.024	0.000	0.000	0.000	0.000
84	F	114	LYS	1	0.916	0.944	19.359	-0.135	-0.135	0.000	0.000	0.000	0.000
85	F	115	ASP	-1	-0.931	-0.970	19.455	0.082	0.082	0.000	0.000	0.000	0.000
86	F	116	SER	0	-0.016	-0.001	19.837	0.015	0.015	0.000	0.000	0.000	0.000
87	F	117	PHE	0	-0.008	0.013	10.791	-0.009	-0.009	0.000	0.000	0.000	0.000
88	F	118	LEU	0	-0.021	-0.001	14.467	0.050	0.050	0.000	0.000	0.000	0.000
89	F	119	CYS	0	-0.053	-0.033	10.082	0.069	0.069	0.000	0.000	0.000	0.000
90	F	120	ALA	0	-0.005	-0.003	7.796	-0.248	-0.248	0.000	0.000	0.000	0.000
91	F	121	ALA	0	0.083	0.056	2.955	0.812	1.410	0.048	-0.225	-0.420	0.001
92	F	122	TYR	0	-0.025	-0.006	2.693	-6.078	-2.563	1.133	-1.314	-3.333	0.014
93	F	123	GLY	0	0.050	0.024	2.092	-2.371	-2.975	5.338	-2.033	-2.700	-0.021
94	F	124	THR	0	-0.050	-0.028	4.691	-0.380	-0.334	-0.001	-0.007	-0.037	0.000
95	F	125	ARG	1	0.887	0.938	7.004	0.779	0.779	0.000	0.000	0.000	0.000
96	F	126	VAL	0	0.025	0.015	10.332	-0.055	-0.055	0.000	0.000	0.000	0.000
97	F	127	GLY	0	-0.004	0.005	12.791	0.064	0.064	0.000	0.000	0.000	0.000
98	F	128	ILE	0	-0.014	-0.009	16.406	-0.021	-0.021	0.000	0.000	0.000	0.000
99	F	129	ALA	0	-0.004	0.005	19.923	-0.017	-0.017	0.000	0.000	0.000	0.000
100	F	144	PHE	0	-0.022	-0.019	25.494	0.004	0.004	0.000	0.000	0.000	0.000
101	F	145	ILE	0	0.010	0.001	22.792	-0.003	-0.003	0.000	0.000	0.000	0.000
102	F	146	LEU	0	-0.018	0.009	21.512	0.005	0.005	0.000	0.000	0.000	0.000
103	F	147	GLN	0	-0.009	-0.015	16.993	0.018	0.018	0.000	0.000	0.000	0.000
104	F	148	LYS	1	0.838	0.907	16.425	0.261	0.261	0.000	0.000	0.000	0.000
105	F	149	LEU	0	0.008	-0.002	11.592	0.048	0.048	0.000	0.000	0.000	0.000
106	F	150	GLU	-1	-0.818	-0.881	11.742	-0.469	-0.469	0.000	0.000	0.000	0.000
107	F	151	GLY	0	-0.012	-0.015	7.751	0.067	0.067	0.000	0.000	0.000	0.000
108	F	152	ASP	-1	-0.848	-0.921	4.791	-2.774	-2.703	-0.001	-0.002	-0.068	0.000
109	F	153	GLY	0	0.064	0.054	4.702	-0.646	-0.593	-0.001	-0.011	-0.040	0.000
110	F	154	LEU	0	0.003	-0.001	5.436	1.082	1.082	0.000	0.000	0.000	0.000
111	F	155	VAL	0	-0.033	-0.017	7.495	0.177	0.177	0.000	0.000	0.000	0.000
112	F	156	PHE	0	0.005	-0.005	8.530	0.018	0.018	0.000	0.000	0.000	0.000
113	F	157	VAL	0	-0.008	-0.004	13.168	0.078	0.078	0.000	0.000	0.000	0.000
114	F	158	HIS	0	0.015	0.009	16.541	0.002	0.002	0.000	0.000	0.000	0.000
115	F	159	ALA	0	-0.062	-0.037	19.656	-0.014	-0.014	0.000	0.000	0.000	0.000
116	F	160	GLY	0	0.039	0.012	23.214	0.014	0.014	0.000	0.000	0.000	0.000
117	F	161	GLY	0	-0.036	-0.030	26.161	-0.014	-0.014	0.000	0.000	0.000	0.000
118	F	162	THR	0	-0.035	-0.023	27.832	0.001	0.001	0.000	0.000	0.000	0.000
119	F	163	LEU	0	0.076	0.049	22.508	-0.001	-0.001	0.000	0.000	0.000	0.000
120	F	164	ILE	0	-0.037	-0.041	26.021	-0.002	-0.002	0.000	0.000	0.000	0.000
121	F	165	ARG	1	0.979	1.008	21.065	0.245	0.245	0.000	0.000	0.000	0.000
122	F	166	ARG	1	0.906	0.948	25.951	0.108	0.108	0.000	0.000	0.000	0.000
123	F	167	GLN	0	0.054	0.012	25.059	-0.015	-0.015	0.000	0.000	0.000	0.000
124	F	168	LEU	0	-0.029	0.003	27.336	0.015	0.015	0.000	0.000	0.000	0.000
125	F	169	ASN	0	-0.030	-0.022	28.747	-0.027	-0.027	0.000	0.000	0.000	0.000
126	F	170	GLY	0	0.004	0.010	31.172	0.010	0.010	0.000	0.000	0.000	0.000
127	F	171	GLU	-1	-0.917	-0.952	32.964	-0.112	-0.112	0.000	0.000	0.000	0.000
128	F	172	THR	0	-0.027	-0.032	33.234	-0.003	-0.003	0.000	0.000	0.000	0.000
129	F	173	LEU	0	-0.014	0.002	30.542	0.005	0.005	0.000	0.000	0.000	0.000
130	F	174	ARG	1	0.943	0.981	33.091	0.063	0.063	0.000	0.000	0.000	0.000
131	F	175	VAL	0	-0.001	-0.002	29.526	0.002	0.002	0.000	0.000	0.000	0.000
132	F	176	ASP	-1	-0.803	-0.891	32.629	-0.020	-0.020	0.000	0.000	0.000	0.000
133	F	177	THR	0	0.040	0.016	29.663	0.000	0.000	0.000	0.000	0.000	0.000
134	F	178	GLY	0	0.016	0.025	28.531	-0.005	-0.005	0.000	0.000	0.000	0.000
135	F	179	CYS	0	-0.073	-0.051	27.862	0.008	0.008	0.000	0.000	0.000	0.000
136	F	180	LEU	0	0.002	0.005	24.019	-0.007	-0.007	0.000	0.000	0.000	0.000
137	F	181	VAL	0	-0.033	-0.002	20.309	0.009	0.009	0.000	0.000	0.000	0.000
138	F	182	ALA	0	0.046	0.002	18.676	-0.001	-0.001	0.000	0.000	0.000	0.000
139	F	183	PHE	0	-0.041	-0.020	20.291	0.018	0.018	0.000	0.000	0.000	0.000
140	F	184	THR	0	0.066	0.044	18.627	-0.009	-0.009	0.000	0.000	0.000	0.000
141	F	185	ASP	-1	-0.798	-0.899	18.864	-0.315	-0.315	0.000	0.000	0.000	0.000
142	F	186	GLY	0	-0.029	-0.002	20.970	0.001	0.001	0.000	0.000	0.000	0.000
143	F	187	ILE	0	-0.033	-0.018	24.596	0.015	0.015	0.000	0.000	0.000	0.000
144	F	188	ASP	-1	-0.909	-0.953	26.078	-0.148	-0.148	0.000	0.000	0.000	0.000
145	F	189	TYR	0	-0.009	-0.037	24.417	0.012	0.012	0.000	0.000	0.000	0.000
146	F	190	ASP	-1	-0.907	-0.941	29.800	-0.079	-0.079	0.000	0.000	0.000	0.000
147	F	191	VAL	0	0.015	0.002	30.236	0.003	0.003	0.000	0.000	0.000	0.000
148	F	192	GLN	0	0.014	0.000	33.272	0.005	0.005	0.000	0.000	0.000	0.000
149	F	193	LEU	0	-0.008	-0.002	36.896	0.001	0.001	0.000	0.000	0.000	0.000
150	F	194	ALA	0	-0.008	0.007	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
151	F	207	LEU	0	-0.018	-0.024	37.556	0.001	0.001	0.000	0.000	0.000	0.000
152	F	208	LEU	0	-0.003	0.010	33.639	-0.003	-0.003	0.000	0.000	0.000	0.000
153	F	209	LEU	0	0.002	-0.006	34.984	0.000	0.000	0.000	0.000	0.000	0.000
154	F	210	THR	0	0.031	-0.001	29.129	-0.001	-0.001	0.000	0.000	0.000	0.000
155	F	211	THR	0	-0.064	-0.032	32.562	0.001	0.001	0.000	0.000	0.000	0.000
156	F	212	LEU	0	0.006	0.013	27.769	-0.004	-0.004	0.000	0.000	0.000	0.000
157	F	213	LYS	1	0.910	0.942	30.683	0.120	0.120	0.000	0.000	0.000	0.000
158	F	214	GLY	0	0.055	0.042	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
159	F	215	SER	0	-0.042	-0.034	27.692	0.014	0.014	0.000	0.000	0.000	0.000
160	F	216	GLY	0	0.065	0.057	24.115	-0.015	-0.015	0.000	0.000	0.000	0.000
161	F	217	THR	0	-0.032	-0.022	21.518	0.023	0.023	0.000	0.000	0.000	0.000
162	F	218	VAL	0	-0.005	-0.004	22.914	-0.008	-0.008	0.000	0.000	0.000	0.000
163	F	219	TRP	0	0.016	0.001	18.910	0.022	0.022	0.000	0.000	0.000	0.000
164	F	220	LEU	0	-0.008	-0.015	23.553	0.011	0.011	0.000	0.000	0.000	0.000
165	F	221	GLN	0	0.040	0.039	24.988	0.005	0.005	0.000	0.000	0.000	0.000
166	F	222	SER	0	-0.047	-0.019	27.212	0.004	0.004	0.000	0.000	0.000	0.000
167	F	223	LEU	0	-0.048	-0.040	29.311	0.003	0.003	0.000	0.000	0.000	0.000
168	F	224	PRO	0	0.031	0.030	27.642	0.009	0.009	0.000	0.000	0.000	0.000
169	F	225	PHE	0	0.064	0.034	26.415	0.004	0.004	0.000	0.000	0.000	0.000
170	F	226	SER	0	0.033	0.010	28.441	0.003	0.003	0.000	0.000	0.000	0.000
171	F	227	ARG	1	0.846	0.925	30.790	0.008	0.008	0.000	0.000	0.000	0.000
172	F	228	LEU	0	0.011	0.002	30.188	0.001	0.001	0.000	0.000	0.000	0.000
173	F	229	ALA	0	0.034	0.021	31.419	0.001	0.001	0.000	0.000	0.000	0.000
174	F	230	GLY	0	0.019	0.017	33.416	0.001	0.001	0.000	0.000	0.000	0.000
175	F	231	ARG	1	0.971	0.975	36.303	-0.021	-0.021	0.000	0.000	0.000	0.000
176	F	232	ILE	0	-0.012	0.001	34.887	0.000	0.000	0.000	0.000	0.000	0.000
177	F	233	TYR	0	0.024	0.009	37.477	-0.001	-0.001	0.000	0.000	0.000	0.000
178	F	234	ASP	-1	-0.895	-0.942	39.231	0.028	0.028	0.000	0.000	0.000	0.000
179	F	235	ALA	0	-0.023	-0.013	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
180	F	236	THR	0	-0.092	-0.048	40.741	0.000	0.000	0.000	0.000	0.000	0.000
181	F	237	PHE	0	-0.029	-0.016	43.591	0.002	0.002	0.000	0.000	0.000	0.000
182	F	238	ARG	1	1.005	0.992	46.312	-0.041	-0.041	0.000	0.000	0.000	0.000
183	F	239	ALA	0	-0.051	-0.032	46.004	0.000	0.000	0.000	0.000	0.000	0.000
184	F	240	ARG	1	0.917	0.969	42.953	-0.042	-0.042	0.000	0.000	0.000	0.000
185	F	241	GLU	-1	-0.996	-0.967	46.839	0.029	0.029	0.000	0.000	0.000	0.000
186	F	242	GLU	-1	-1.020	-1.016	49.763	0.044	0.044	0.000	0.000	0.000	0.000

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