FMO DATABASE

FMODB ID: QNYJY

Calculation Name: 5F1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F1S

Chain ID: A

ChEMBL ID:

UniProt ID: A0A060

Base Structure: X-ray

Registration Date: 2023-09-26

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2115229.408188
FMO2-HF: Nuclear repulsion	2032715.206584
FMO2-HF: Total energy	-82514.201604
FMO2-MP2: Total energy	-82749.21617

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-103.366	-101.164	12.523	-6.246	-8.477	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.964

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	3	THR	0	-0.063	-0.028	2.275	-7.804	-5.410	1.466	-1.079	-2.780	0.001
4	A	4	THR	0	-0.004	-0.011	4.883	4.250	4.325	-0.001	-0.005	-0.068	0.000
5	A	5	VAL	0	-0.025	-0.007	8.072	-2.218	-2.218	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.015	0.007	10.625	-0.393	-0.393	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.864	-0.936	12.112	-19.700	-19.700	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.026	-0.010	15.453	0.535	0.535	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.008	-0.006	18.203	0.455	0.455	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	-0.005	21.904	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.044	-0.009	24.185	0.282	0.282	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.802	-0.907	27.979	-9.951	-9.951	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	0.013	29.477	0.351	0.351	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.782	0.896	26.346	10.619	10.619	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.040	0.015	24.189	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.040	-0.011	19.306	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.013	0.001	17.356	0.458	0.458	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.003	0.001	12.842	-0.480	-0.480	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.013	0.010	10.972	0.506	0.506	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.003	0.017	8.748	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.061	0.024	6.142	0.547	0.547	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.019	-0.032	4.510	-4.814	-4.607	-0.001	-0.056	-0.150	0.000
23	A	23	GLY	0	0.022	0.022	3.552	0.518	1.097	0.006	-0.172	-0.413	0.000
24	A	24	PRO	0	0.033	0.008	4.203	2.235	2.359	0.000	-0.024	-0.100	0.000
25	A	25	GLN	0	0.005	-0.004	5.414	1.197	1.299	-0.001	-0.001	-0.099	0.000
26	A	26	TYR	0	-0.009	-0.015	2.661	-1.354	-0.173	0.477	-0.632	-1.027	0.006
27	A	27	ALA	0	0.030	0.017	7.860	0.637	0.637	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.010	-0.010	11.207	0.463	0.463	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.047	-0.003	9.834	1.017	1.017	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.032	0.025	12.120	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.815	0.907	9.119	19.631	19.631	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.026	-0.025	10.983	1.461	1.461	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.044	0.012	12.754	-1.519	-1.519	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.108	-0.023	14.496	1.773	1.773	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.914	0.957	16.404	12.368	12.368	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.038	0.007	18.632	0.632	0.632	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.011	0.005	17.530	-0.821	-0.821	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.013	0.010	17.108	-0.814	-0.814	0.000	0.000	0.000	0.000
39	A	39	LYS	1	1.009	1.023	10.839	20.442	20.442	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.934	-0.984	14.926	-16.889	-16.889	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.074	-0.038	16.995	0.809	0.809	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.016	0.005	18.740	0.594	0.594	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.011	-0.016	17.937	-0.592	-0.592	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.013	-0.010	18.663	0.729	0.729	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.043	-0.031	17.925	0.671	0.671	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.779	0.846	16.639	13.448	13.448	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.012	0.006	15.557	0.363	0.363	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.852	-0.916	17.428	-13.198	-13.198	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.021	0.006	19.744	0.578	0.578	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.009	0.000	22.536	0.059	0.059	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.979	0.985	21.881	12.243	12.243	0.000	0.000	0.000	0.000
52	A	61	LYS	1	1.020	1.022	24.948	11.764	11.764	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.058	-0.035	20.442	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.006	-0.010	21.570	0.475	0.475	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.004	0.018	14.320	-0.846	-0.846	0.000	0.000	0.000	0.000
56	A	65	PHE	0	-0.035	-0.020	17.378	0.809	0.809	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.744	-0.876	13.041	-20.669	-20.669	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.874	-0.929	14.337	-15.744	-15.744	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.022	-0.012	12.655	-1.088	-1.088	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.054	-0.017	12.662	-0.819	-0.819	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.032	-0.008	13.401	-0.805	-0.805	0.000	0.000	0.000	0.000
62	A	71	GLN	0	-0.086	-0.024	7.957	0.155	0.155	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.016	-0.005	8.724	-3.225	-3.225	0.000	0.000	0.000	0.000
64	A	73	PHE	0	-0.025	0.000	8.882	1.960	1.960	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.009	-0.009	12.305	-1.356	-1.356	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.002	-0.009	14.504	1.121	1.121	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.028	-0.011	16.825	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	77	MET	0	-0.002	0.017	19.744	0.158	0.158	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.007	-0.011	22.245	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.961	-0.975	25.772	-9.906	-9.906	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.015	0.010	22.475	0.098	0.098	0.000	0.000	0.000	0.000
72	A	81	GLN	0	0.044	0.005	26.933	0.592	0.592	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.979	0.995	27.807	9.680	9.680	0.000	0.000	0.000	0.000
74	A	83	GLU	-1	-0.896	-0.954	28.185	-10.462	-10.462	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.860	-0.916	24.526	-11.999	-11.999	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.035	-0.006	23.579	-0.829	-0.829	0.000	0.000	0.000	0.000
77	A	86	GLY	0	-0.022	-0.021	21.953	0.404	0.404	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.023	0.007	14.250	-0.377	-0.377	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.030	-0.042	16.222	0.985	0.985	0.000	0.000	0.000	0.000
80	A	89	TRP	0	-0.021	-0.024	10.413	-1.798	-1.798	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.017	0.004	8.770	-1.666	-1.666	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.011	0.001	5.989	0.980	0.980	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.862	-0.901	8.569	-15.320	-15.320	0.000	0.000	0.000	0.000
84	A	94	VAL	0	-0.011	-0.008	7.136	0.631	0.631	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.015	0.001	10.420	-0.307	-0.307	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.010	-0.014	11.347	-0.278	-0.278	0.000	0.000	0.000	0.000
87	A	97	VAL	0	0.003	0.006	5.407	-0.241	-0.241	0.000	0.000	0.000	0.000
88	A	98	TRP	0	0.011	0.013	6.828	0.998	0.998	0.000	0.000	0.000	0.000
89	A	99	SER	0	0.039	0.008	6.510	-2.669	-2.669	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.018	0.011	6.781	-1.162	-1.162	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.889	-0.940	2.828	-44.297	-43.093	0.203	-0.505	-0.903	0.000
92	A	102	VAL	0	-0.053	-0.032	1.869	-11.852	-15.614	10.375	-3.745	-2.868	-0.041
93	A	103	THR	0	-0.053	-0.046	4.436	4.719	4.817	-0.001	-0.027	-0.069	0.000
94	A	104	ALA	0	0.003	0.009	5.838	-3.705	-3.705	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.024	-0.006	7.981	1.824	1.824	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.010	0.008	11.498	-1.387	-1.387	0.000	0.000	0.000	0.000
97	A	107	HIS	0	-0.024	-0.009	14.034	1.710	1.710	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.007	0.002	17.441	-0.276	-0.276	0.000	0.000	0.000	0.000
99	A	109	ASN	0	0.021	0.005	20.094	0.824	0.824	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.009	0.009	23.104	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	111	ILE	0	-0.034	-0.020	25.906	0.442	0.442	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.052	-0.055	28.486	0.195	0.195	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.027	0.004	32.147	0.061	0.061	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.005	0.004	32.883	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.035	-0.013	28.278	-0.326	-0.326	0.000	0.000	0.000	0.000
106	A	116	VAL	0	0.019	0.001	29.445	0.304	0.304	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.017	0.009	27.366	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	118	ASN	0	0.025	-0.002	27.427	-0.560	-0.560	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.005	0.003	29.401	0.291	0.291	0.000	0.000	0.000	0.000
110	A	120	MET	0	0.012	0.017	31.127	0.358	0.358	0.000	0.000	0.000	0.000
111	A	121	VAL	0	-0.003	0.001	32.285	-0.213	-0.213	0.000	0.000	0.000	0.000
112	A	122	SER	0	-0.020	-0.015	34.935	0.176	0.176	0.000	0.000	0.000	0.000
113	A	123	GLY	0	0.043	0.018	37.090	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.852	-0.909	39.869	-7.101	-7.101	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.782	-0.892	43.035	-6.351	-6.351	0.000	0.000	0.000	0.000
116	A	126	GLY	0	-0.037	-0.014	46.289	0.043	0.043	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.078	-0.041	42.852	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.023	-0.051	43.066	0.070	0.070	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.036	-0.012	38.160	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.010	-0.010	36.106	0.132	0.132	0.000	0.000	0.000	0.000
121	A	131	VAL	0	-0.006	0.008	35.067	-0.282	-0.282	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.001	-0.007	32.105	0.137	0.137	0.000	0.000	0.000	0.000
123	A	133	CYS	0	-0.027	0.018	32.648	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.018	-0.008	28.438	0.104	0.104	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.015	-0.032	32.404	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.042	0.034	31.561	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	137	GLN	0	0.014	-0.011	32.884	0.219	0.219	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.016	-0.009	35.039	0.259	0.259	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.037	-0.016	35.647	0.302	0.302	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.878	0.926	33.823	9.155	9.155	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.018	0.006	39.781	0.173	0.173	0.000	0.000	0.000	0.000
132	A	142	HIS	0	-0.051	-0.008	41.679	0.202	0.202	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.880	-0.921	43.357	-6.742	-6.742	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.754	0.860	39.123	7.716	7.716	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.932	0.960	42.075	7.470	7.470	0.000	0.000	0.000	0.000
136	A	146	TRP	0	0.029	0.007	38.223	-0.342	-0.342	0.000	0.000	0.000	0.000
137	A	147	CYS	0	-0.112	-0.032	42.561	0.091	0.091	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.942	0.964	42.862	6.718	6.718	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.048	-0.037	41.587	0.110	0.110	0.000	0.000	0.000	0.000
140	A	150	GLY	0	-0.014	-0.011	43.692	0.086	0.086	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-0.855	-0.918	46.638	-6.095	-6.095	0.000	0.000	0.000	0.000
142	A	152	TRP	0	0.009	-0.003	46.478	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	153	SER	0	-0.110	-0.054	49.518	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	SER	0	0.001	0.003	47.770	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.039	0.028	46.618	0.129	0.129	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.004	-0.017	46.084	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	158	THR	0	-0.045	-0.001	43.876	0.030	0.030	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.776	-0.893	47.097	-6.389	-6.389	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.029	-0.023	48.168	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.990	-0.992	48.411	-6.298	-6.298	0.000	0.000	0.000	0.000
151	A	162	GLY	0	-0.036	-0.013	44.821	-0.136	-0.136	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.909	0.941	44.720	6.558	6.558	0.000	0.000	0.000	0.000
153	A	164	TYR	0	0.015	-0.027	46.965	0.109	0.109	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.891	-0.945	47.652	-6.556	-6.556	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.775	-0.839	50.018	-6.148	-6.148	0.000	0.000	0.000	0.000
156	A	167	GLN	0	-0.047	-0.050	51.266	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.017	-0.001	49.169	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.008	-0.007	44.788	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.921	-0.951	45.102	-6.864	-6.864	0.000	0.000	0.000	0.000
160	A	171	ILE	0	-0.061	-0.029	41.906	-0.238	-0.238	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.986	0.997	41.646	7.622	7.622	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.745	-0.874	39.932	-8.225	-8.225	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.835	-0.903	35.946	-8.671	-8.671	0.000	0.000	0.000	0.000
164	A	175	LEU	0	-0.004	-0.005	39.640	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.079	-0.036	35.859	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.902	0.945	30.061	9.898	9.898	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.027	0.008	33.201	-0.318	-0.318	0.000	0.000	0.000	0.000
168	A	179	PHE	0	0.010	0.022	35.115	0.193	0.193	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.065	-0.033	36.173	-0.182	-0.182	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.054	0.019	38.365	0.198	0.198	0.000	0.000	0.000	0.000
171	A	182	THR	0	0.008	-0.005	39.815	-0.270	-0.270	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.007	0.002	41.312	0.191	0.191	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.903	0.937	43.743	6.365	6.365	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.028	0.042	46.239	0.005	0.005	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.065	0.002	41.456	0.093	0.093	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.059	0.024	46.111	0.128	0.128	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.888	0.915	46.147	6.361	6.361	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.898	0.951	46.718	6.038	6.038	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.833	-0.912	44.956	-6.711	-6.711	0.000	0.000	0.000	0.000
180	A	191	THR	0	0.000	0.018	41.485	-0.238	-0.238	0.000	0.000	0.000	0.000
181	A	192	GLY	0	-0.021	-0.011	41.267	0.182	0.182	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.009	0.002	33.709	-0.160	-0.160	0.000	0.000	0.000	0.000
183	A	194	TYR	0	-0.027	-0.022	39.080	0.310	0.310	0.000	0.000	0.000	0.000
184	A	195	TRP	0	-0.004	-0.010	36.560	-0.358	-0.358	0.000	0.000	0.000	0.000
185	A	197	ALA	0	0.014	-0.005	37.867	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.054	0.021	39.035	0.102	0.102	0.000	0.000	0.000	0.000
187	A	199	GLY	0	0.055	0.044	40.188	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	200	GLN	0	-0.055	-0.038	41.569	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	201	GLN	0	-0.005	0.010	36.151	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	202	GLN	0	0.003	-0.007	36.690	0.303	0.303	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.028	-0.006	31.621	-0.267	-0.267	0.000	0.000	0.000	0.000
192	A	204	ALA	0	-0.008	0.002	34.246	0.223	0.223	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.016	-0.017	33.741	-0.341	-0.341	0.000	0.000	0.000	0.000
194	A	206	TYR	0	0.001	-0.006	34.960	0.345	0.345	0.000	0.000	0.000	0.000
195	A	207	ILE	0	0.016	0.015	36.181	-0.189	-0.189	0.000	0.000	0.000	0.000
196	A	208	LEU	0	-0.005	-0.019	37.244	0.153	0.153	0.000	0.000	0.000	0.000
197	A	209	VAL	0	0.013	0.015	39.494	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	210	THR	0	-0.016	-0.016	39.476	0.037	0.037	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.039	-0.035	42.735	0.108	0.108	0.000	0.000	0.000	0.000
200	A	212	PRO	0	0.011	0.026	45.043	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	213	SER	0	-0.049	-0.017	44.680	0.101	0.101	0.000	0.000	0.000	0.000
202	A	214	HIS	0	-0.018	-0.010	46.813	0.120	0.120	0.000	0.000	0.000	0.000

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