FMO DATABASE

FMODB ID: 2NMRR

Calculation Name: 2Q07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q07

Chain ID: A

ChEMBL ID:

UniProt ID: O29668

Base Structure: X-ray

Registration Date: 2023-09-23

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3747058.503714
FMO2-HF: Nuclear repulsion	3639104.976657
FMO2-HF: Total energy	-107953.527057
FMO2-MP2: Total energy	-108273.191107

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:244:ARG)

Summations of interaction energy for fragment #1(A:244: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.
52.469	57.156	0.375	-1.643	-3.417	-0.003

Interaction energy analysis for fragmet #1(A:244:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.989 / q_NPA : 0.972

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	246	PHE	0	0.018	0.012	3.015	0.652	3.022	0.053	-0.988	-1.434	-0.001
4	A	247	PHE	0	-0.005	-0.012	2.804	1.795	3.240	0.324	-0.513	-1.255	-0.002
5	A	248	GLU	-1	-0.927	-0.959	4.173	-32.063	-31.652	0.000	-0.087	-0.325	0.000
6	A	249	ARG	1	0.884	0.946	6.075	22.784	22.784	0.000	0.000	0.000	0.000
7	A	250	ALA	0	0.019	-0.007	7.481	2.477	2.477	0.000	0.000	0.000	0.000
8	A	251	LEU	0	-0.016	0.002	8.611	2.001	2.001	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.939	-0.981	10.304	-18.944	-18.944	0.000	0.000	0.000	0.000
10	A	253	CYS	0	-0.111	-0.046	12.180	1.619	1.619	0.000	0.000	0.000	0.000
11	A	254	TYR	0	-0.043	-0.019	13.000	1.041	1.041	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.879	0.941	14.800	14.696	14.696	0.000	0.000	0.000	0.000
13	A	256	PRO	0	0.010	0.030	18.104	0.288	0.288	0.000	0.000	0.000	0.000
14	A	257	PHE	0	-0.103	-0.054	20.456	0.343	0.343	0.000	0.000	0.000	0.000
15	A	258	SER	0	-0.028	-0.010	23.321	0.483	0.483	0.000	0.000	0.000	0.000
16	A	259	ASP	-1	-0.761	-0.848	23.783	-10.306	-10.306	0.000	0.000	0.000	0.000
17	A	260	THR	0	0.008	0.002	24.866	0.000	0.000	0.000	0.000	0.000	0.000
18	A	261	VAL	0	-0.022	-0.009	18.372	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	262	LEU	0	-0.019	-0.009	21.651	0.125	0.125	0.000	0.000	0.000	0.000
20	A	263	LEU	0	-0.009	-0.003	17.403	-0.686	-0.686	0.000	0.000	0.000	0.000
21	A	264	LEU	0	-0.012	-0.015	18.594	0.607	0.607	0.000	0.000	0.000	0.000
22	A	265	PRO	0	0.030	0.040	18.010	-0.884	-0.884	0.000	0.000	0.000	0.000
23	A	266	CYS	0	-0.009	0.027	15.119	0.483	0.483	0.000	0.000	0.000	0.000
24	A	267	THR	0	-0.025	-0.028	17.218	0.729	0.729	0.000	0.000	0.000	0.000
25	A	268	ALA	0	0.026	0.009	18.197	-0.630	-0.630	0.000	0.000	0.000	0.000
26	A	269	ARG	1	0.915	0.961	19.522	11.423	11.423	0.000	0.000	0.000	0.000
27	A	270	LYS	1	0.989	1.006	12.755	20.022	20.022	0.000	0.000	0.000	0.000
28	A	271	PRO	0	0.062	0.020	16.765	0.382	0.382	0.000	0.000	0.000	0.000
29	A	272	TYR	0	0.052	0.012	12.321	0.878	0.878	0.000	0.000	0.000	0.000
30	A	273	LEU	0	0.035	0.031	18.583	0.669	0.669	0.000	0.000	0.000	0.000
31	A	274	THR	0	-0.064	-0.031	21.273	0.727	0.727	0.000	0.000	0.000	0.000
32	A	275	SER	0	-0.010	0.006	21.535	0.627	0.627	0.000	0.000	0.000	0.000
33	A	276	ARG	1	0.978	0.959	23.548	10.367	10.367	0.000	0.000	0.000	0.000
34	A	277	THR	0	0.053	0.040	23.939	0.381	0.381	0.000	0.000	0.000	0.000
35	A	278	HIS	0	0.073	0.059	18.908	0.468	0.468	0.000	0.000	0.000	0.000
36	A	279	ARG	1	0.842	0.915	24.275	10.816	10.816	0.000	0.000	0.000	0.000
37	A	280	ALA	0	-0.001	-0.002	27.187	0.322	0.322	0.000	0.000	0.000	0.000
38	A	281	LEU	0	0.068	0.019	25.008	0.286	0.286	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.805	0.874	23.072	11.543	11.543	0.000	0.000	0.000	0.000
40	A	283	SER	0	-0.112	-0.030	28.388	0.286	0.286	0.000	0.000	0.000	0.000
41	A	284	LYS	1	0.933	0.957	31.519	8.945	8.945	0.000	0.000	0.000	0.000
42	A	285	VAL	0	0.055	0.038	29.202	0.234	0.234	0.000	0.000	0.000	0.000
43	A	286	LYS	1	0.894	0.958	30.076	8.246	8.246	0.000	0.000	0.000	0.000
44	A	287	VAL	0	0.014	0.009	24.457	0.025	0.025	0.000	0.000	0.000	0.000
45	A	288	ASN	0	-0.094	-0.071	27.122	-0.226	-0.226	0.000	0.000	0.000	0.000
46	A	289	VAL	0	0.037	0.025	23.974	0.145	0.145	0.000	0.000	0.000	0.000
47	A	290	ASN	0	0.081	0.041	19.335	0.311	0.311	0.000	0.000	0.000	0.000
48	A	291	GLU	-1	-0.734	-0.841	19.307	-12.155	-12.155	0.000	0.000	0.000	0.000
49	A	292	ILE	0	0.030	0.022	13.613	-0.695	-0.695	0.000	0.000	0.000	0.000
50	A	293	ILE	0	-0.068	-0.023	14.498	0.650	0.650	0.000	0.000	0.000	0.000
51	A	294	ILE	0	0.035	0.016	13.391	-1.411	-1.411	0.000	0.000	0.000	0.000
52	A	295	SER	0	-0.049	-0.047	11.560	0.976	0.976	0.000	0.000	0.000	0.000
53	A	296	SER	0	-0.006	0.005	10.811	-1.263	-1.263	0.000	0.000	0.000	0.000
54	A	297	PRO	0	-0.004	-0.021	6.481	0.350	0.350	0.000	0.000	0.000	0.000
55	A	298	LEU	0	-0.060	-0.036	4.688	-0.633	-0.549	-0.001	-0.002	-0.081	0.000
56	A	299	VAL	0	0.065	0.049	7.893	2.275	2.275	0.000	0.000	0.000	0.000
57	A	300	VAL	0	-0.037	-0.045	8.832	-1.312	-1.312	0.000	0.000	0.000	0.000
58	A	301	PRO	0	0.061	0.058	10.752	1.208	1.208	0.000	0.000	0.000	0.000
59	A	302	ARG	1	0.784	0.869	13.623	13.392	13.392	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.899	-0.965	15.455	-14.431	-14.431	0.000	0.000	0.000	0.000
61	A	304	PHE	0	0.028	-0.005	10.767	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	305	GLU	-1	-0.734	-0.834	12.012	-15.501	-15.501	0.000	0.000	0.000	0.000
63	A	306	LEU	0	-0.067	-0.043	13.956	0.327	0.327	0.000	0.000	0.000	0.000
64	A	307	LEU	0	-0.042	0.007	10.664	0.049	0.049	0.000	0.000	0.000	0.000
65	A	320	HIS	0	-0.010	-0.024	16.902	-0.251	-0.251	0.000	0.000	0.000	0.000
66	A	321	TRP	0	-0.027	0.001	14.192	0.761	0.761	0.000	0.000	0.000	0.000
67	A	322	SER	0	-0.002	0.015	14.604	0.663	0.663	0.000	0.000	0.000	0.000
68	A	323	GLU	-1	-0.808	-0.922	16.582	-16.035	-16.035	0.000	0.000	0.000	0.000
69	A	324	GLU	-1	-0.892	-0.963	12.596	-20.047	-20.047	0.000	0.000	0.000	0.000
70	A	325	GLU	-1	-0.855	-0.900	12.017	-23.597	-23.597	0.000	0.000	0.000	0.000
71	A	326	VAL	0	0.014	-0.001	13.024	-0.759	-0.759	0.000	0.000	0.000	0.000
72	A	327	SER	0	-0.040	-0.012	13.934	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	328	PHE	0	-0.024	-0.011	4.662	-1.911	-1.796	-0.001	-0.003	-0.110	0.000
74	A	329	VAL	0	-0.028	-0.027	9.665	-1.008	-1.008	0.000	0.000	0.000	0.000
75	A	330	ALA	0	0.035	0.022	11.288	0.278	0.278	0.000	0.000	0.000	0.000
76	A	331	GLY	0	0.032	0.025	10.773	0.550	0.550	0.000	0.000	0.000	0.000
77	A	332	TRP	0	-0.019	-0.023	4.008	0.434	0.696	0.000	-0.050	-0.212	0.000
78	A	333	LEU	0	-0.010	-0.012	9.151	0.737	0.737	0.000	0.000	0.000	0.000
79	A	334	LYS	1	0.898	0.950	12.439	17.247	17.247	0.000	0.000	0.000	0.000
80	A	335	ARG	1	0.932	0.977	7.946	26.264	26.264	0.000	0.000	0.000	0.000
81	A	336	PHE	0	-0.022	-0.024	8.391	0.522	0.522	0.000	0.000	0.000	0.000
82	A	337	ILE	0	0.003	0.004	13.127	0.854	0.854	0.000	0.000	0.000	0.000
83	A	338	GLU	-1	-0.865	-0.946	15.708	-14.673	-14.673	0.000	0.000	0.000	0.000
84	A	339	LYS	1	0.819	0.935	13.877	17.052	17.052	0.000	0.000	0.000	0.000
85	A	340	GLY	0	-0.085	-0.067	15.939	0.493	0.493	0.000	0.000	0.000	0.000
86	A	341	GLY	0	0.035	0.025	18.202	0.577	0.577	0.000	0.000	0.000	0.000
87	A	342	PHE	0	-0.099	-0.043	17.574	0.290	0.290	0.000	0.000	0.000	0.000
88	A	343	ARG	1	0.928	0.943	22.489	9.568	9.568	0.000	0.000	0.000	0.000
89	A	344	LYS	1	0.860	0.950	24.983	9.999	9.999	0.000	0.000	0.000	0.000
90	A	345	VAL	0	0.037	0.005	20.590	-0.366	-0.366	0.000	0.000	0.000	0.000
91	A	346	VAL	0	0.018	0.010	23.253	0.283	0.283	0.000	0.000	0.000	0.000
92	A	347	ALA	0	0.023	0.002	22.321	-0.468	-0.468	0.000	0.000	0.000	0.000
93	A	348	HIS	0	-0.024	0.012	23.009	0.317	0.317	0.000	0.000	0.000	0.000
94	A	349	VAL	0	-0.041	-0.036	19.893	-0.293	-0.293	0.000	0.000	0.000	0.000
95	A	350	THR	0	0.022	0.001	23.295	0.218	0.218	0.000	0.000	0.000	0.000
96	A	351	GLY	0	0.031	0.003	23.258	-0.487	-0.487	0.000	0.000	0.000	0.000
97	A	352	GLY	0	0.015	-0.007	21.020	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	353	TYR	0	-0.008	-0.039	16.622	-0.340	-0.340	0.000	0.000	0.000	0.000
99	A	354	ARG	1	0.939	0.976	19.856	10.887	10.887	0.000	0.000	0.000	0.000
100	A	355	LYS	1	1.007	1.022	20.848	13.293	13.293	0.000	0.000	0.000	0.000
101	A	356	VAL	0	-0.021	-0.002	15.277	-0.277	-0.277	0.000	0.000	0.000	0.000
102	A	357	VAL	0	-0.027	-0.034	17.955	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	358	GLU	-1	-0.888	-0.950	19.584	-11.982	-11.982	0.000	0.000	0.000	0.000
104	A	359	ARG	1	0.870	0.949	17.097	16.211	16.211	0.000	0.000	0.000	0.000
105	A	360	VAL	0	-0.021	-0.012	15.866	-0.187	-0.187	0.000	0.000	0.000	0.000
106	A	361	GLU	-1	-0.845	-0.915	18.561	-11.199	-11.199	0.000	0.000	0.000	0.000
107	A	362	ASP	-1	-0.912	-0.944	22.131	-11.797	-11.797	0.000	0.000	0.000	0.000
108	A	363	GLU	-1	-0.967	-0.982	17.306	-16.057	-16.057	0.000	0.000	0.000	0.000
109	A	364	VAL	0	-0.078	-0.030	18.578	-0.306	-0.306	0.000	0.000	0.000	0.000
110	A	365	GLU	-1	-0.937	-0.970	21.251	-10.755	-10.755	0.000	0.000	0.000	0.000
111	A	366	ALA	0	-0.086	-0.030	22.619	0.388	0.388	0.000	0.000	0.000	0.000
112	A	367	GLU	-1	-0.881	-0.940	24.435	-9.524	-9.524	0.000	0.000	0.000	0.000
113	A	368	VAL	0	-0.011	-0.004	22.796	-0.341	-0.341	0.000	0.000	0.000	0.000
114	A	369	VAL	0	0.004	0.018	25.553	0.285	0.285	0.000	0.000	0.000	0.000
115	A	370	TYR	0	-0.066	-0.074	23.734	-0.532	-0.532	0.000	0.000	0.000	0.000
116	A	371	THR	0	-0.006	-0.037	27.382	0.250	0.250	0.000	0.000	0.000	0.000
117	A	372	ALA	0	-0.041	-0.021	26.852	0.237	0.237	0.000	0.000	0.000	0.000
118	A	373	GLU	-1	-0.886	-0.939	28.535	-9.214	-9.214	0.000	0.000	0.000	0.000
119	A	374	LYS	1	0.921	0.955	29.668	8.886	8.886	0.000	0.000	0.000	0.000
120	A	375	ASP	-1	-0.842	-0.931	29.569	-10.039	-10.039	0.000	0.000	0.000	0.000
121	A	376	VAL	0	-0.006	0.015	24.670	0.115	0.115	0.000	0.000	0.000	0.000
122	A	377	LEU	0	-0.078	-0.044	27.590	0.018	0.018	0.000	0.000	0.000	0.000
123	A	378	SER	0	0.055	0.052	30.644	0.237	0.237	0.000	0.000	0.000	0.000
124	A	379	ASP	-1	-0.856	-0.953	33.827	-8.059	-8.059	0.000	0.000	0.000	0.000
125	A	380	GLU	-1	-0.841	-0.893	35.544	-8.267	-8.267	0.000	0.000	0.000	0.000
126	A	381	SER	0	-0.013	-0.035	30.417	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	382	ILE	0	-0.051	-0.027	31.241	-0.194	-0.194	0.000	0.000	0.000	0.000
128	A	383	GLU	-1	-0.907	-0.949	32.712	-7.871	-7.871	0.000	0.000	0.000	0.000
129	A	384	ARG	1	0.844	0.907	32.458	8.713	8.713	0.000	0.000	0.000	0.000
130	A	385	LEU	0	-0.014	-0.010	27.049	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	386	LYS	1	0.903	0.952	30.745	8.074	8.074	0.000	0.000	0.000	0.000
132	A	387	GLN	0	-0.039	-0.022	33.196	0.055	0.055	0.000	0.000	0.000	0.000
133	A	388	GLU	-1	-0.843	-0.905	29.679	-9.232	-9.232	0.000	0.000	0.000	0.000
134	A	389	ILE	0	-0.085	-0.052	26.929	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	390	GLU	-1	-0.932	-0.938	30.174	-8.341	-8.341	0.000	0.000	0.000	0.000
136	A	391	SER	0	-0.042	-0.021	31.304	0.005	0.005	0.000	0.000	0.000	0.000
137	A	392	LYS	1	0.973	0.979	33.377	7.964	7.964	0.000	0.000	0.000	0.000
138	A	393	GLY	0	0.042	0.029	34.453	0.137	0.137	0.000	0.000	0.000	0.000
139	A	394	LYS	1	0.892	0.933	31.475	8.076	8.076	0.000	0.000	0.000	0.000
140	A	395	VAL	0	0.074	0.051	25.595	0.114	0.114	0.000	0.000	0.000	0.000
141	A	396	ASP	-1	-0.900	-0.962	27.418	-10.079	-10.079	0.000	0.000	0.000	0.000
142	A	397	LEU	0	0.040	0.013	20.521	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	398	TYR	0	0.003	-0.015	22.287	-0.265	-0.265	0.000	0.000	0.000	0.000
144	A	399	ARG	1	0.940	0.990	22.818	9.505	9.505	0.000	0.000	0.000	0.000
145	A	400	ARG	1	1.011	1.021	20.527	10.649	10.649	0.000	0.000	0.000	0.000
146	A	401	ILE	0	0.002	0.015	17.629	-0.417	-0.417	0.000	0.000	0.000	0.000
147	A	402	LEU	0	-0.026	-0.016	18.030	-0.505	-0.505	0.000	0.000	0.000	0.000
148	A	403	GLU	-1	-0.911	-0.965	19.673	-11.621	-11.621	0.000	0.000	0.000	0.000
149	A	404	HIS	0	0.007	-0.001	15.053	-0.556	-0.556	0.000	0.000	0.000	0.000
150	A	405	MET	0	-0.023	-0.008	14.616	-0.938	-0.938	0.000	0.000	0.000	0.000
151	A	406	LEU	0	0.003	0.011	15.786	-0.397	-0.397	0.000	0.000	0.000	0.000
152	A	407	SER	0	0.013	0.020	15.970	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	408	TYR	0	-0.006	-0.014	7.419	-1.006	-1.006	0.000	0.000	0.000	0.000
154	A	409	GLN	0	0.020	0.008	13.026	-0.813	-0.813	0.000	0.000	0.000	0.000
155	A	410	PHE	0	0.016	0.006	14.661	0.011	0.011	0.000	0.000	0.000	0.000
156	A	411	GLY	0	-0.007	0.014	16.680	0.349	0.349	0.000	0.000	0.000	0.000
157	A	412	ILE	0	-0.029	-0.008	17.817	0.675	0.675	0.000	0.000	0.000	0.000
158	A	413	THR	0	0.006	-0.013	20.146	-0.433	-0.433	0.000	0.000	0.000	0.000
159	A	414	TRP	0	-0.011	-0.014	22.696	0.367	0.367	0.000	0.000	0.000	0.000
160	A	415	SER	0	0.006	0.027	25.711	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	416	GLY	0	0.082	0.024	28.486	0.011	0.011	0.000	0.000	0.000	0.000
162	A	417	LYS	1	0.882	0.933	29.792	8.025	8.025	0.000	0.000	0.000	0.000
163	A	418	VAL	0	0.038	0.033	26.145	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	419	ALA	0	-0.042	-0.023	28.118	0.339	0.339	0.000	0.000	0.000	0.000
165	A	420	GLY	0	0.067	0.037	27.717	-0.334	-0.334	0.000	0.000	0.000	0.000
166	A	421	ARG	1	0.945	0.974	28.398	9.160	9.160	0.000	0.000	0.000	0.000
167	A	422	TYR	0	0.022	-0.004	19.116	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	423	PRO	0	-0.023	-0.030	20.441	0.269	0.269	0.000	0.000	0.000	0.000
169	A	424	GLU	-1	-0.951	-0.986	21.794	-11.250	-11.250	0.000	0.000	0.000	0.000
170	A	425	LEU	0	-0.027	-0.005	21.693	0.460	0.460	0.000	0.000	0.000	0.000
171	A	426	GLU	-1	-0.864	-0.934	24.182	-10.135	-10.135	0.000	0.000	0.000	0.000
172	A	427	LEU	0	0.037	0.033	24.660	0.129	0.129	0.000	0.000	0.000	0.000
173	A	428	LEU	0	-0.064	-0.036	27.185	0.077	0.077	0.000	0.000	0.000	0.000
174	A	429	GLU	-1	-0.774	-0.893	30.767	-8.847	-8.847	0.000	0.000	0.000	0.000
175	A	430	GLY	0	0.014	0.019	33.136	0.072	0.072	0.000	0.000	0.000	0.000
176	A	431	LYS	1	0.922	0.943	36.647	7.049	7.049	0.000	0.000	0.000	0.000
177	A	432	LYS	1	0.959	0.979	33.715	8.304	8.304	0.000	0.000	0.000	0.000
178	A	433	ARG	1	0.909	0.951	28.506	9.689	9.689	0.000	0.000	0.000	0.000
179	A	434	LEU	0	-0.010	-0.009	27.370	0.052	0.052	0.000	0.000	0.000	0.000
180	A	435	ALA	0	0.054	0.014	22.723	-0.248	-0.248	0.000	0.000	0.000	0.000
181	A	436	ARG	1	0.885	0.940	23.038	12.147	12.147	0.000	0.000	0.000	0.000
182	A	437	VAL	0	0.059	0.047	18.696	-0.371	-0.371	0.000	0.000	0.000	0.000
183	A	438	ASP	-1	-0.887	-0.944	19.315	-12.922	-12.922	0.000	0.000	0.000	0.000
184	A	439	ARG	1	0.940	0.954	18.629	10.906	10.906	0.000	0.000	0.000	0.000
185	A	440	ILE	0	-0.046	-0.006	18.839	-0.312	-0.312	0.000	0.000	0.000	0.000
186	A	441	TYR	0	-0.015	-0.026	16.502	-0.371	-0.371	0.000	0.000	0.000	0.000
187	A	442	GLY	0	-0.025	0.021	14.388	-0.942	-0.942	0.000	0.000	0.000	0.000
188	A	443	MET	0	-0.008	0.003	13.614	-0.707	-0.707	0.000	0.000	0.000	0.000
189	A	444	LEU	0	-0.059	-0.032	15.806	0.941	0.941	0.000	0.000	0.000	0.000
190	A	445	ASP	-1	-0.856	-0.933	18.810	-12.288	-12.288	0.000	0.000	0.000	0.000
191	A	446	ILE	0	0.025	0.009	21.323	0.306	0.306	0.000	0.000	0.000	0.000
192	A	447	TYR	0	-0.079	-0.064	23.913	0.333	0.333	0.000	0.000	0.000	0.000
193	A	448	GLU	-1	-0.939	-0.979	27.639	-8.749	-8.749	0.000	0.000	0.000	0.000
194	A	449	LYS	1	0.897	0.950	29.918	9.392	9.392	0.000	0.000	0.000	0.000
195	A	450	ILE	0	0.037	0.033	23.415	0.018	0.018	0.000	0.000	0.000	0.000
196	A	451	ALA	0	0.023	0.012	25.627	-0.177	-0.177	0.000	0.000	0.000	0.000
197	A	452	ALA	0	0.029	0.015	26.623	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	453	TYR	0	0.050	0.022	24.854	0.128	0.128	0.000	0.000	0.000	0.000
199	A	454	LEU	0	-0.028	-0.028	21.872	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	455	LEU	0	0.013	0.000	25.335	-0.151	-0.151	0.000	0.000	0.000	0.000
201	A	456	GLU	-1	-0.960	-0.972	27.672	-9.101	-9.101	0.000	0.000	0.000	0.000
202	A	457	LYS	1	0.829	0.920	25.443	9.908	9.908	0.000	0.000	0.000	0.000
203	A	458	ASN	0	-0.027	-0.014	25.410	-0.501	-0.501	0.000	0.000	0.000	0.000
204	A	459	ILE	0	0.027	0.033	20.678	-0.329	-0.329	0.000	0.000	0.000	0.000
205	A	460	TYR	0	-0.039	-0.032	14.635	0.277	0.277	0.000	0.000	0.000	0.000
206	A	461	THR	0	-0.013	0.011	20.319	0.011	0.011	0.000	0.000	0.000	0.000
207	A	462	VAL	0	-0.015	-0.014	22.240	-0.323	-0.323	0.000	0.000	0.000	0.000
208	A	463	GLU	-1	-0.922	-0.945	24.896	-9.267	-9.267	0.000	0.000	0.000	0.000
209	A	464	ILE	0	-0.061	-0.034	27.895	-0.235	-0.235	0.000	0.000	0.000	0.000
210	A	465	GLY	0	0.052	0.015	30.253	0.275	0.275	0.000	0.000	0.000	0.000
211	A	466	ASP	-1	-0.869	-0.940	33.672	-8.227	-8.227	0.000	0.000	0.000	0.000
212	A	467	PHE	0	-0.046	0.001	30.706	0.213	0.213	0.000	0.000	0.000	0.000
213	A	468	GLU	-1	-0.893	-0.944	35.648	-7.889	-7.889	0.000	0.000	0.000	0.000
214	A	469	VAL	0	0.000	0.013	30.536	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	470	LYS	1	0.965	0.962	32.567	8.286	8.286	0.000	0.000	0.000	0.000
216	A	471	GLY	0	0.038	0.041	29.600	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	472	THR	0	-0.013	-0.010	26.193	-0.554	-0.554	0.000	0.000	0.000	0.000
218	A	473	ILE	0	0.012	0.018	26.419	0.455	0.455	0.000	0.000	0.000	0.000
219	A	474	PHE	0	0.022	-0.002	25.749	-0.459	-0.459	0.000	0.000	0.000	0.000
220	A	475	ALA	0	0.085	0.031	24.042	0.184	0.184	0.000	0.000	0.000	0.000
221	A	476	GLY	0	0.015	0.015	25.760	0.139	0.139	0.000	0.000	0.000	0.000
222	A	477	GLY	0	-0.043	-0.010	28.861	0.338	0.338	0.000	0.000	0.000	0.000
223	A	478	VAL	0	-0.034	-0.033	24.599	0.152	0.152	0.000	0.000	0.000	0.000
224	A	479	LEU	0	-0.020	0.008	27.877	0.011	0.011	0.000	0.000	0.000	0.000
225	A	480	ARG	1	0.968	0.970	26.388	9.581	9.581	0.000	0.000	0.000	0.000
226	A	481	ALA	0	0.007	-0.009	21.650	0.031	0.031	0.000	0.000	0.000	0.000
227	A	482	ASP	-1	-0.750	-0.854	19.273	-14.414	-14.414	0.000	0.000	0.000	0.000
228	A	483	GLU	-1	-0.863	-0.948	18.145	-13.977	-13.977	0.000	0.000	0.000	0.000
229	A	484	LYS	1	0.827	0.907	14.940	13.543	13.543	0.000	0.000	0.000	0.000
230	A	485	ILE	0	-0.004	0.023	14.075	-1.202	-1.202	0.000	0.000	0.000	0.000
231	A	486	ARG	1	0.912	0.959	6.637	26.956	26.956	0.000	0.000	0.000	0.000
232	A	487	PRO	0	0.057	-0.010	11.663	0.383	0.383	0.000	0.000	0.000	0.000
233	A	488	ASN	0	0.033	0.035	12.749	1.816	1.816	0.000	0.000	0.000	0.000
234	A	489	ASP	-1	-0.878	-0.920	13.254	-19.910	-19.910	0.000	0.000	0.000	0.000
235	A	490	VAL	0	-0.072	-0.036	15.538	0.751	0.751	0.000	0.000	0.000	0.000
236	A	491	VAL	0	0.004	0.000	18.803	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	492	VAL	0	-0.031	-0.026	21.080	0.367	0.367	0.000	0.000	0.000	0.000
238	A	493	PHE	0	-0.005	0.005	24.687	0.065	0.065	0.000	0.000	0.000	0.000
239	A	494	HIS	0	-0.008	-0.027	26.841	0.026	0.026	0.000	0.000	0.000	0.000
240	A	495	ASN	0	0.052	0.035	30.368	0.022	0.022	0.000	0.000	0.000	0.000
241	A	496	SER	0	-0.015	-0.011	33.598	0.068	0.068	0.000	0.000	0.000	0.000
242	A	497	ARG	1	0.880	0.933	36.656	7.909	7.909	0.000	0.000	0.000	0.000
243	A	498	ILE	0	-0.059	-0.024	33.305	0.054	0.054	0.000	0.000	0.000	0.000
244	A	499	PHE	0	0.061	0.027	29.624	-0.181	-0.181	0.000	0.000	0.000	0.000
245	A	500	GLY	0	-0.024	-0.026	29.011	0.268	0.268	0.000	0.000	0.000	0.000
246	A	501	VAL	0	-0.007	0.017	23.435	-0.255	-0.255	0.000	0.000	0.000	0.000
247	A	502	GLY	0	0.018	-0.007	23.500	0.396	0.396	0.000	0.000	0.000	0.000
248	A	503	LEU	0	-0.037	-0.006	17.339	-0.167	-0.167	0.000	0.000	0.000	0.000
249	A	504	ALA	0	0.019	0.014	17.430	0.498	0.498	0.000	0.000	0.000	0.000
250	A	505	ALA	0	-0.020	-0.005	17.294	-0.669	-0.669	0.000	0.000	0.000	0.000
251	A	506	MET	0	-0.067	-0.021	16.261	-0.720	-0.720	0.000	0.000	0.000	0.000
252	A	507	SER	0	-0.014	-0.019	14.455	0.216	0.216	0.000	0.000	0.000	0.000
253	A	508	GLY	0	0.048	0.018	16.000	0.682	0.682	0.000	0.000	0.000	0.000
254	A	509	LYS	1	0.933	0.949	13.256	19.718	19.718	0.000	0.000	0.000	0.000
255	A	510	GLH	0	-0.022	-0.030	17.703	0.640	0.640	0.000	0.000	0.000	0.000
256	A	511	MET	0	-0.044	-0.009	19.316	0.666	0.666	0.000	0.000	0.000	0.000
257	A	512	ALA	0	0.008	0.025	22.350	0.463	0.463	0.000	0.000	0.000	0.000
258	A	513	GLY	0	-0.002	0.014	23.106	0.264	0.264	0.000	0.000	0.000	0.000
259	A	514	SER	0	-0.052	-0.023	23.530	0.511	0.511	0.000	0.000	0.000	0.000
260	A	515	GLU	-1	-0.778	-0.898	21.629	-13.750	-13.750	0.000	0.000	0.000	0.000
261	A	516	LYS	1	0.875	0.924	24.763	10.861	10.861	0.000	0.000	0.000	0.000
262	A	517	GLY	0	-0.008	0.012	23.263	0.262	0.262	0.000	0.000	0.000	0.000
263	A	518	ILE	0	-0.025	-0.028	22.692	0.292	0.292	0.000	0.000	0.000	0.000
264	A	519	ALA	0	0.054	0.029	21.571	-0.625	-0.625	0.000	0.000	0.000	0.000
265	A	520	ILE	0	-0.003	-0.002	21.032	-0.631	-0.631	0.000	0.000	0.000	0.000
266	A	521	ASN	0	-0.015	0.010	20.609	0.935	0.935	0.000	0.000	0.000	0.000
267	A	522	VAL	0	-0.020	-0.020	23.811	-0.214	-0.214	0.000	0.000	0.000	0.000
268	A	523	LYS	1	0.892	0.958	21.247	13.316	13.316	0.000	0.000	0.000	0.000
269	A	524	ARG	1	0.837	0.907	25.780	11.171	11.171	0.000	0.000	0.000	0.000
270	A	525	LYS	1	0.920	0.949	29.244	8.532	8.532	0.000	0.000	0.000	0.000
271	A	526	PHE	0	-0.015	-0.009	29.041	0.120	0.120	0.000	0.000	0.000	0.000
272	A	527	SER	0	0.045	0.035	34.313	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:244:ARG)