FMO DATABASE

FMODB ID: M9NZZ

Calculation Name: 2FQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BJ4

Base Structure: X-ray

Registration Date: 2023-09-27

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1893971.595326
FMO2-HF: Nuclear repulsion	1823066.472547
FMO2-HF: Total energy	-70905.122779
FMO2-MP2: Total energy	-71117.848989

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
25.843	29.627	0.166	-1.594	-2.355	0.007

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.002 / q_NPA : 0.993

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	11	ILE	0	0.103	0.044	3.813	4.334	6.442	-0.016	-0.889	-1.202	0.000
4	A	12	GLU	-1	-0.803	-0.886	5.518	-22.130	-22.130	0.000	0.000	0.000	0.000
5	A	13	THR	0	-0.024	-0.025	6.737	3.315	3.315	0.000	0.000	0.000	0.000
6	A	14	GLN	0	-0.038	-0.009	4.492	-0.225	-0.089	-0.001	-0.012	-0.123	0.000
7	A	15	LYS	1	0.936	0.953	7.167	24.799	24.799	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.005	0.024	10.075	1.852	1.852	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.006	-0.006	8.960	1.405	1.405	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.012	-0.002	9.254	1.107	1.107	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.002	-0.010	12.784	1.085	1.085	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.043	0.030	15.207	0.928	0.928	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.078	-0.050	15.400	0.900	0.900	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.031	0.016	17.236	0.729	0.729	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.843	-0.915	18.941	-13.427	-13.427	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.003	-0.006	19.566	0.574	0.574	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.045	-0.015	21.290	0.508	0.508	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.016	-0.010	23.105	0.459	0.459	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.844	-0.873	24.509	-10.921	-10.921	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.096	-0.052	25.542	0.366	0.366	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.076	0.050	26.686	0.297	0.297	0.000	0.000	0.000	0.000
22	A	30	PHE	0	0.032	0.002	21.592	-0.249	-0.249	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.883	0.943	24.843	8.654	8.654	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.018	0.014	26.954	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.043	0.045	20.223	-0.198	-0.198	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.012	-0.002	22.111	0.082	0.082	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.054	0.008	16.323	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.849	-0.906	18.320	-12.594	-12.594	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.951	0.974	20.436	10.128	10.128	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.011	0.015	15.192	-0.177	-0.177	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.046	-0.028	15.932	-0.611	-0.611	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.939	-0.967	16.993	-12.134	-12.134	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.736	0.829	18.768	12.117	12.117	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.011	-0.018	13.809	-0.225	-0.225	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.881	0.962	15.072	14.081	14.081	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.001	0.012	11.480	-1.181	-1.181	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.023	0.014	13.312	0.807	0.807	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.941	0.921	13.716	11.829	11.829	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.006	0.009	13.510	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.013	-0.022	8.356	-1.228	-1.228	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.030	0.026	9.548	-0.935	-0.935	0.000	0.000	0.000	0.000
42	A	50	TYR	0	-0.014	-0.016	10.950	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.864	0.951	5.388	27.175	27.175	0.000	0.000	0.000	0.000
44	A	52	TRP	0	-0.067	-0.034	3.289	-3.034	-1.494	0.183	-0.693	-1.030	0.007
45	A	53	TRP	0	-0.008	-0.019	8.236	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.044	0.015	12.128	0.310	0.310	0.000	0.000	0.000	0.000
47	A	55	ASN	0	-0.010	-0.004	15.388	0.766	0.766	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.867	0.913	16.673	10.305	10.305	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.030	0.027	18.231	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.010	0.014	14.616	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.016	-0.010	12.552	-0.339	-0.339	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.024	0.014	14.457	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.010	0.009	17.342	0.224	0.224	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.771	-0.867	11.479	-17.516	-17.516	0.000	0.000	0.000	0.000
55	A	63	GLY	0	-0.004	-0.003	13.982	-0.551	-0.551	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.010	-0.015	15.258	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.060	-0.038	15.567	0.174	0.174	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.072	-0.030	12.900	-0.605	-0.605	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.032	-0.001	14.764	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.018	0.023	17.860	0.476	0.476	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.003	0.004	19.326	-0.490	-0.490	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.045	0.014	20.076	0.454	0.454	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.894	0.962	18.107	14.563	14.563	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.041	0.031	21.229	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.007	0.000	24.389	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.015	-0.008	25.295	0.206	0.206	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.018	0.019	27.881	0.009	0.009	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.844	-0.942	31.585	-9.025	-9.025	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.046	-0.056	33.586	0.146	0.146	0.000	0.000	0.000	0.000
70	A	78	GLY	0	-0.006	0.003	36.830	0.200	0.200	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.005	-0.002	38.307	0.215	0.215	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.003	-0.002	37.472	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.021	0.022	37.667	-0.154	-0.154	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.046	0.006	38.816	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.742	-0.834	34.160	-8.736	-8.736	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.013	-0.022	33.524	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.028	0.034	34.849	-0.142	-0.142	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.007	0.020	32.108	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	87	HIS	0	0.008	0.023	27.621	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.024	0.011	30.924	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	89	THR	0	0.014	0.000	33.184	0.039	0.039	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.041	-0.016	29.329	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.041	-0.022	27.349	-0.226	-0.226	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.028	0.007	29.662	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.040	-0.040	31.327	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.004	0.006	23.336	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.013	0.009	28.037	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.010	0.009	29.872	0.069	0.069	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.067	-0.038	27.878	0.014	0.014	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.933	0.946	28.652	9.075	9.075	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.880	-0.939	23.746	-10.706	-10.706	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.014	0.003	25.554	-0.149	-0.149	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.026	-0.017	27.163	0.220	0.220	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.038	0.021	23.337	0.114	0.114	0.000	0.000	0.000	0.000
95	A	103	ILE	0	-0.040	-0.012	24.126	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	104	ASN	0	0.012	-0.005	27.056	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.904	-0.944	28.077	-9.245	-9.245	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.034	-0.017	22.584	0.015	0.015	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.021	0.001	26.668	0.029	0.029	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.034	0.022	29.089	0.209	0.209	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.807	-0.932	27.798	-9.078	-9.078	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.067	-0.033	28.075	0.015	0.015	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.089	-0.037	28.774	0.175	0.175	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.043	-0.019	31.370	0.200	0.200	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.839	-0.899	26.204	-10.148	-10.148	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.058	0.016	27.319	-0.242	-0.242	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.835	0.898	22.889	9.990	9.990	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.007	-0.004	22.198	-0.440	-0.440	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.022	0.006	23.225	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.894	-0.940	22.191	-10.625	-10.625	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.752	-0.862	17.260	-14.130	-14.130	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.017	0.008	20.191	-0.282	-0.282	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.891	0.950	22.365	9.666	9.666	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.007	0.005	18.519	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.781	0.838	12.460	15.262	15.262	0.000	0.000	0.000	0.000
116	A	124	TYR	0	-0.022	-0.008	18.656	-0.258	-0.258	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.019	-0.002	21.361	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	126	GLN	0	-0.017	0.000	19.746	0.228	0.228	0.000	0.000	0.000	0.000
119	A	127	PRO	0	-0.010	0.002	19.309	0.175	0.175	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.839	0.915	19.774	12.274	12.274	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.846	0.898	24.973	9.181	9.181	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.005	-0.003	22.267	0.247	0.247	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.061	-0.041	24.083	0.146	0.146	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.020	0.015	26.687	0.224	0.224	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.869	0.915	28.359	9.756	9.756	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.011	-0.005	24.552	0.140	0.140	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.042	-0.017	29.971	0.182	0.182	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.022	0.012	32.617	0.268	0.268	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.803	-0.901	31.124	-8.994	-8.994	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.693	0.843	31.782	9.269	9.269	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.040	0.012	35.648	0.184	0.184	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.018	-0.009	36.866	0.204	0.204	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.903	0.957	35.486	8.587	8.587	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.833	0.925	36.665	7.900	7.900	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.018	0.003	41.476	0.154	0.154	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.786	-0.888	40.764	-7.240	-7.240	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.066	-0.027	38.716	0.035	0.035	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.963	0.974	43.155	6.764	6.764	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.917	-0.957	43.618	-6.169	-6.169	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.046	-0.027	42.756	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.018	0.003	38.144	0.045	0.045	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.838	-0.907	37.497	-7.722	-7.722	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.011	0.003	32.986	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.807	-0.910	30.824	-9.195	-9.195	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.036	0.025	34.232	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.044	-0.057	37.023	0.151	0.151	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.025	-0.006	30.755	0.015	0.015	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.854	-0.909	34.090	-8.238	-8.238	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.050	-0.022	35.828	0.097	0.097	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.011	0.007	34.927	0.078	0.078	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.005	-0.058	28.257	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.011	0.022	33.980	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	161	PRO	0	0.003	-0.013	36.288	0.023	0.023	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.010	0.023	32.947	0.061	0.061	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.005	-0.021	28.687	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.015	0.019	34.256	0.028	0.028	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.837	0.910	37.745	6.964	6.964	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.050	-0.018	30.946	0.062	0.062	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.044	-0.029	31.682	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	168	VAL	0	-0.041	-0.012	35.815	0.076	0.076	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.011	-0.010	39.506	0.058	0.058	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.027	0.030	39.709	0.127	0.127	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.927	-0.947	40.752	-6.348	-6.348	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.882	0.928	40.215	6.543	6.543	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.018	0.014	34.259	0.103	0.103	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.814	-0.888	37.313	-7.097	-7.097	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.790	-0.913	37.329	-7.913	-7.913	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.053	-0.033	39.332	0.046	0.046	0.000	0.000	0.000	0.000
169	A	177	TYR	0	0.023	0.007	39.282	0.107	0.107	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.011	-0.005	36.105	0.028	0.028	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.015	-0.001	39.396	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.883	-0.938	41.594	-6.395	-6.395	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.073	-0.020	38.155	0.090	0.090	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.010	-0.008	37.791	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.025	0.009	40.689	0.046	0.046	0.000	0.000	0.000	0.000
176	A	184	ASN	0	-0.035	-0.024	44.194	0.187	0.187	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.048	-0.004	41.094	0.085	0.085	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.037	-0.020	38.969	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.879	-0.953	43.947	-6.068	-6.068	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.035	-0.007	46.818	0.112	0.112	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.039	0.001	48.086	0.068	0.068	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.839	0.927	50.802	5.655	5.655	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.053	0.032	53.279	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.843	0.932	47.698	6.164	6.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)