FMO DATABASE

FMODB ID: 6YKLZ

Calculation Name: 4HU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HU4

Chain ID: A

ChEMBL ID:

UniProt ID: P76129

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	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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3203552.829602
FMO2-HF: Nuclear repulsion	3105454.035256
FMO2-HF: Total energy	-98098.794345
FMO2-MP2: Total energy	-98383.916075

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:541:ARG)

Summations of interaction energy for fragment #1(A:541: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.
-140.072	-141.997	17.043	-2.307	-12.812	-0.005

Interaction energy analysis for fragmet #1(A:541:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.000 / q_NPA : 0.975

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	543	VAL	0	0.022	0.010	3.122	2.125	4.420	0.008	-1.028	-1.274	0.003
4	A	544	LEU	0	0.053	0.015	2.421	-0.927	1.146	2.120	-1.029	-3.164	0.003
5	A	545	GLY	0	0.014	0.020	1.918	-1.275	-2.784	6.735	-2.834	-2.393	0.004
6	A	546	ALA	0	0.004	0.001	2.441	8.188	2.999	0.746	4.820	-0.377	-0.002
7	A	547	ALA	0	0.006	0.002	5.628	1.889	1.889	0.000	0.000	0.000	0.000
8	A	548	LEU	0	-0.024	-0.011	5.633	1.352	1.352	0.000	0.000	0.000	0.000
9	A	549	LYS	1	0.810	0.910	6.688	23.704	23.704	0.000	0.000	0.000	0.000
10	A	550	GLU	-1	-0.983	-0.982	8.439	-15.542	-15.542	0.000	0.000	0.000	0.000
11	A	551	ALA	0	0.039	0.016	10.614	0.234	0.234	0.000	0.000	0.000	0.000
12	A	552	ILE	0	-0.035	-0.032	12.303	0.847	0.847	0.000	0.000	0.000	0.000
13	A	553	SER	0	-0.014	-0.004	14.697	1.060	1.060	0.000	0.000	0.000	0.000
14	A	554	ASN	0	-0.011	-0.003	13.321	0.988	0.988	0.000	0.000	0.000	0.000
15	A	555	ASN	0	-0.059	-0.028	15.521	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	556	GLN	0	0.002	0.004	15.074	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	557	LEU	0	-0.002	0.018	12.799	-1.054	-1.054	0.000	0.000	0.000	0.000
18	A	558	LYS	1	0.882	0.918	15.887	14.088	14.088	0.000	0.000	0.000	0.000
19	A	559	LEU	0	-0.007	0.013	17.771	-1.037	-1.037	0.000	0.000	0.000	0.000
20	A	560	VAL	0	-0.102	-0.057	19.782	0.347	0.347	0.000	0.000	0.000	0.000
21	A	561	TYR	0	0.066	0.022	22.267	-0.173	-0.173	0.000	0.000	0.000	0.000
22	A	562	GLN	0	-0.005	0.006	24.201	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	563	PRO	0	-0.008	0.006	26.138	0.090	0.090	0.000	0.000	0.000	0.000
24	A	564	GLN	0	-0.004	0.002	27.874	0.187	0.187	0.000	0.000	0.000	0.000
25	A	565	ILE	0	-0.021	0.000	31.420	0.270	0.270	0.000	0.000	0.000	0.000
26	A	566	PHE	0	0.022	0.003	34.812	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	567	ALA	0	0.033	0.027	37.830	0.044	0.044	0.000	0.000	0.000	0.000
28	A	568	GLU	-1	-0.903	-0.939	39.018	-7.074	-7.074	0.000	0.000	0.000	0.000
29	A	569	THR	0	0.015	-0.015	42.105	0.070	0.070	0.000	0.000	0.000	0.000
30	A	570	GLY	0	0.002	0.007	39.226	0.101	0.101	0.000	0.000	0.000	0.000
31	A	571	GLU	-1	-0.958	-0.981	39.104	-7.632	-7.632	0.000	0.000	0.000	0.000
32	A	572	LEU	0	0.009	-0.003	32.914	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	573	TYR	0	-0.084	-0.063	32.107	0.367	0.367	0.000	0.000	0.000	0.000
34	A	574	GLY	0	0.070	0.026	32.292	0.125	0.125	0.000	0.000	0.000	0.000
35	A	575	ILE	0	-0.039	-0.021	27.446	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	576	GLU	-1	-0.778	-0.851	21.981	-13.677	-13.677	0.000	0.000	0.000	0.000
37	A	577	ALA	0	-0.024	-0.012	23.206	-0.193	-0.193	0.000	0.000	0.000	0.000
38	A	578	LEU	0	-0.024	-0.018	18.819	-0.902	-0.902	0.000	0.000	0.000	0.000
39	A	579	ALA	0	0.046	0.031	15.737	0.088	0.088	0.000	0.000	0.000	0.000
40	A	580	ARG	1	0.839	0.904	15.079	17.067	17.067	0.000	0.000	0.000	0.000
41	A	581	TRP	0	0.061	0.033	8.701	1.030	1.030	0.000	0.000	0.000	0.000
42	A	582	HIS	0	-0.031	0.000	12.670	-0.807	-0.807	0.000	0.000	0.000	0.000
43	A	583	ASP	-1	-0.822	-0.908	9.737	-24.330	-24.330	0.000	0.000	0.000	0.000
44	A	584	PRO	0	-0.014	-0.010	12.522	0.401	0.401	0.000	0.000	0.000	0.000
45	A	585	LEU	0	-0.038	-0.015	9.505	0.700	0.700	0.000	0.000	0.000	0.000
46	A	586	HIS	0	-0.049	-0.032	7.689	-3.833	-3.833	0.000	0.000	0.000	0.000
47	A	587	GLY	0	0.032	0.027	10.637	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	588	HIS	0	0.056	0.009	12.515	-1.461	-1.461	0.000	0.000	0.000	0.000
49	A	589	VAL	0	-0.045	-0.023	8.271	-1.312	-1.312	0.000	0.000	0.000	0.000
50	A	590	PRO	0	0.002	-0.015	10.901	0.685	0.685	0.000	0.000	0.000	0.000
51	A	591	PRO	0	0.092	0.038	10.629	-2.609	-2.609	0.000	0.000	0.000	0.000
52	A	592	SER	0	-0.006	-0.001	10.731	-0.502	-0.502	0.000	0.000	0.000	0.000
53	A	593	ARG	1	0.841	0.910	6.741	30.064	30.064	0.000	0.000	0.000	0.000
54	A	594	PHE	0	0.006	-0.007	5.589	-6.518	-6.518	0.000	0.000	0.000	0.000
55	A	595	ILE	0	0.021	0.023	7.341	-1.148	-1.148	0.000	0.000	0.000	0.000
56	A	596	PRO	0	0.036	0.025	6.262	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	597	LEU	0	-0.113	-0.051	2.007	-12.651	-12.420	7.435	-2.187	-5.479	-0.013
58	A	598	ALA	0	-0.040	-0.013	4.195	-3.072	-2.898	-0.001	-0.049	-0.125	0.000
59	A	599	GLU	-1	-0.912	-0.944	5.830	-25.710	-25.710	0.000	0.000	0.000	0.000
60	A	600	GLU	-1	-0.887	-0.949	6.985	-21.508	-21.508	0.000	0.000	0.000	0.000
61	A	601	ILE	0	0.002	0.006	8.725	1.595	1.595	0.000	0.000	0.000	0.000
62	A	602	GLY	0	-0.052	-0.034	10.383	1.215	1.215	0.000	0.000	0.000	0.000
63	A	603	GLU	-1	-0.771	-0.866	10.650	-25.748	-25.748	0.000	0.000	0.000	0.000
64	A	604	ILE	0	-0.022	-0.008	12.880	0.449	0.449	0.000	0.000	0.000	0.000
65	A	605	GLU	-1	-0.997	-0.995	14.892	-15.480	-15.480	0.000	0.000	0.000	0.000
66	A	606	ASN	0	0.030	-0.017	13.973	1.473	1.473	0.000	0.000	0.000	0.000
67	A	607	ILE	0	0.001	0.020	10.577	0.485	0.485	0.000	0.000	0.000	0.000
68	A	608	GLY	0	0.057	0.014	14.590	0.588	0.588	0.000	0.000	0.000	0.000
69	A	609	ARG	1	0.920	0.963	17.950	14.894	14.894	0.000	0.000	0.000	0.000
70	A	610	TRP	0	0.005	0.006	16.972	0.463	0.463	0.000	0.000	0.000	0.000
71	A	611	VAL	0	0.015	0.010	17.219	0.443	0.443	0.000	0.000	0.000	0.000
72	A	612	ILE	0	0.032	0.013	19.877	0.504	0.504	0.000	0.000	0.000	0.000
73	A	613	ALA	0	-0.001	0.010	22.106	0.551	0.551	0.000	0.000	0.000	0.000
74	A	614	GLU	-1	-0.842	-0.915	21.229	-11.966	-11.966	0.000	0.000	0.000	0.000
75	A	615	ALA	0	0.051	0.033	23.543	0.378	0.378	0.000	0.000	0.000	0.000
76	A	616	CYS	0	-0.031	-0.019	25.349	0.315	0.315	0.000	0.000	0.000	0.000
77	A	617	ARG	1	0.811	0.899	23.200	12.050	12.050	0.000	0.000	0.000	0.000
78	A	618	GLN	0	-0.053	-0.043	26.509	0.059	0.059	0.000	0.000	0.000	0.000
79	A	619	LEU	0	0.024	0.015	28.525	0.340	0.340	0.000	0.000	0.000	0.000
80	A	620	ALA	0	-0.033	-0.009	31.287	0.386	0.386	0.000	0.000	0.000	0.000
81	A	621	GLU	-1	-0.928	-0.952	29.817	-9.928	-9.928	0.000	0.000	0.000	0.000
82	A	622	TRP	0	0.020	0.023	28.215	0.161	0.161	0.000	0.000	0.000	0.000
83	A	623	ARG	1	0.969	0.983	34.026	8.344	8.344	0.000	0.000	0.000	0.000
84	A	624	SER	0	-0.136	-0.073	35.685	0.323	0.323	0.000	0.000	0.000	0.000
85	A	625	GLN	0	-0.072	-0.035	35.311	0.053	0.053	0.000	0.000	0.000	0.000
86	A	626	ASN	0	-0.059	-0.044	37.687	0.087	0.087	0.000	0.000	0.000	0.000
87	A	627	ILE	0	0.016	0.018	37.783	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	628	HIS	0	0.006	0.000	37.567	-0.130	-0.130	0.000	0.000	0.000	0.000
89	A	629	ILE	0	-0.007	0.003	32.153	0.066	0.066	0.000	0.000	0.000	0.000
90	A	630	PRO	0	-0.029	0.005	35.722	0.078	0.078	0.000	0.000	0.000	0.000
91	A	631	ALA	0	-0.013	-0.016	33.112	0.056	0.056	0.000	0.000	0.000	0.000
92	A	632	LEU	0	-0.047	-0.026	26.362	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	633	SER	0	0.015	0.002	26.742	0.160	0.160	0.000	0.000	0.000	0.000
94	A	634	VAL	0	-0.012	-0.016	22.299	-0.419	-0.419	0.000	0.000	0.000	0.000
95	A	635	ASN	0	0.042	0.024	19.589	-0.525	-0.525	0.000	0.000	0.000	0.000
96	A	636	LEU	0	-0.033	-0.026	19.847	-0.590	-0.590	0.000	0.000	0.000	0.000
97	A	637	SER	0	-0.003	0.001	18.686	-0.857	-0.857	0.000	0.000	0.000	0.000
98	A	638	ALA	0	-0.022	-0.008	15.654	-1.143	-1.143	0.000	0.000	0.000	0.000
99	A	639	LEU	0	-0.094	-0.057	14.186	-1.683	-1.683	0.000	0.000	0.000	0.000
100	A	640	HIS	0	-0.071	-0.045	10.658	-0.345	-0.345	0.000	0.000	0.000	0.000
101	A	641	PHE	0	0.013	0.014	15.294	0.157	0.157	0.000	0.000	0.000	0.000
102	A	642	ARG	1	0.998	0.976	14.162	19.058	19.058	0.000	0.000	0.000	0.000
103	A	643	SER	0	0.005	0.027	18.257	0.809	0.809	0.000	0.000	0.000	0.000
104	A	644	ASN	0	0.038	0.009	20.777	0.119	0.119	0.000	0.000	0.000	0.000
105	A	645	GLN	0	0.003	-0.016	23.299	0.696	0.696	0.000	0.000	0.000	0.000
106	A	646	LEU	0	-0.004	0.000	20.439	0.353	0.353	0.000	0.000	0.000	0.000
107	A	647	PRO	0	0.033	0.021	24.045	-0.292	-0.292	0.000	0.000	0.000	0.000
108	A	648	ASN	0	-0.021	-0.027	25.958	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	649	GLN	0	0.024	0.023	20.089	0.223	0.223	0.000	0.000	0.000	0.000
110	A	650	VAL	0	0.032	0.010	24.907	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	651	SER	0	0.037	0.012	26.916	0.312	0.312	0.000	0.000	0.000	0.000
112	A	652	ASP	-1	-0.887	-0.960	27.767	-9.856	-9.856	0.000	0.000	0.000	0.000
113	A	653	ALA	0	-0.036	-0.008	26.285	0.168	0.168	0.000	0.000	0.000	0.000
114	A	654	MET	0	0.006	0.005	28.386	0.065	0.065	0.000	0.000	0.000	0.000
115	A	655	HIS	0	-0.060	-0.003	31.676	0.357	0.357	0.000	0.000	0.000	0.000
116	A	656	ALA	0	-0.078	-0.037	29.574	0.208	0.208	0.000	0.000	0.000	0.000
117	A	657	TRP	0	-0.021	-0.008	27.180	0.242	0.242	0.000	0.000	0.000	0.000
118	A	658	GLY	0	-0.013	-0.006	32.507	0.117	0.117	0.000	0.000	0.000	0.000
119	A	659	ILE	0	-0.094	-0.062	35.275	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	660	ASP	-1	-0.699	-0.831	31.518	-9.753	-9.753	0.000	0.000	0.000	0.000
121	A	661	GLY	0	0.035	-0.003	33.457	0.279	0.279	0.000	0.000	0.000	0.000
122	A	662	HIS	0	-0.016	-0.014	34.092	-0.244	-0.244	0.000	0.000	0.000	0.000
123	A	663	GLN	0	-0.071	-0.029	33.025	0.139	0.139	0.000	0.000	0.000	0.000
124	A	664	LEU	0	0.012	0.010	28.997	-0.300	-0.300	0.000	0.000	0.000	0.000
125	A	665	THR	0	0.018	0.012	28.492	0.364	0.364	0.000	0.000	0.000	0.000
126	A	666	VAL	0	-0.028	-0.005	25.871	-0.439	-0.439	0.000	0.000	0.000	0.000
127	A	667	GLU	-1	-0.803	-0.893	23.206	-12.430	-12.430	0.000	0.000	0.000	0.000
128	A	668	ILE	0	0.003	0.003	22.374	-0.670	-0.670	0.000	0.000	0.000	0.000
129	A	669	THR	0	0.074	0.032	19.703	0.350	0.350	0.000	0.000	0.000	0.000
130	A	670	GLU	-1	-0.917	-0.966	22.887	-11.716	-11.716	0.000	0.000	0.000	0.000
131	A	671	SER	0	-0.074	-0.048	19.782	0.037	0.037	0.000	0.000	0.000	0.000
132	A	672	MET	0	-0.017	0.008	21.094	-0.480	-0.480	0.000	0.000	0.000	0.000
133	A	673	MET	0	-0.020	0.004	22.813	0.389	0.389	0.000	0.000	0.000	0.000
134	A	674	MET	0	-0.064	-0.030	26.528	0.326	0.326	0.000	0.000	0.000	0.000
135	A	675	GLU	-1	-0.900	-0.959	20.825	-14.302	-14.302	0.000	0.000	0.000	0.000
136	A	676	HIS	0	-0.050	-0.034	23.670	-0.333	-0.333	0.000	0.000	0.000	0.000
137	A	677	ASP	-1	-0.914	-0.952	27.473	-9.662	-9.662	0.000	0.000	0.000	0.000
138	A	678	THR	0	0.007	0.002	25.217	0.029	0.029	0.000	0.000	0.000	0.000
139	A	679	GLU	-1	-0.917	-0.948	28.383	-9.232	-9.232	0.000	0.000	0.000	0.000
140	A	680	ILE	0	0.071	0.050	24.783	0.149	0.149	0.000	0.000	0.000	0.000
141	A	681	PHE	0	0.060	0.006	28.772	0.159	0.159	0.000	0.000	0.000	0.000
142	A	682	LYS	1	0.825	0.898	31.695	9.129	9.129	0.000	0.000	0.000	0.000
143	A	683	ARG	1	0.903	0.953	27.714	10.788	10.788	0.000	0.000	0.000	0.000
144	A	684	ILE	0	0.015	0.017	27.447	0.041	0.041	0.000	0.000	0.000	0.000
145	A	685	GLN	0	-0.061	-0.032	31.334	0.053	0.053	0.000	0.000	0.000	0.000
146	A	686	ILE	0	0.001	0.001	32.996	0.159	0.159	0.000	0.000	0.000	0.000
147	A	687	LEU	0	0.023	0.004	28.838	0.080	0.080	0.000	0.000	0.000	0.000
148	A	688	ARG	1	0.857	0.918	32.879	8.931	8.931	0.000	0.000	0.000	0.000
149	A	689	ASP	-1	-0.900	-0.938	35.628	-7.960	-7.960	0.000	0.000	0.000	0.000
150	A	690	MET	0	-0.090	-0.036	32.456	0.073	0.073	0.000	0.000	0.000	0.000
151	A	691	GLY	0	-0.012	-0.007	36.575	0.102	0.102	0.000	0.000	0.000	0.000
152	A	692	VAL	0	-0.013	0.011	30.068	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	693	GLY	0	0.007	0.024	32.941	0.118	0.118	0.000	0.000	0.000	0.000
154	A	694	LEU	0	-0.018	-0.019	28.553	-0.339	-0.339	0.000	0.000	0.000	0.000
155	A	695	SER	0	0.004	-0.027	27.372	0.317	0.317	0.000	0.000	0.000	0.000
156	A	696	VAL	0	-0.019	-0.002	26.988	-0.348	-0.348	0.000	0.000	0.000	0.000
157	A	697	ASP	-1	-0.750	-0.893	22.381	-13.259	-13.259	0.000	0.000	0.000	0.000
158	A	698	ASP	-1	-0.909	-0.983	21.846	-13.899	-13.899	0.000	0.000	0.000	0.000
159	A	699	PHE	0	-0.026	-0.011	25.204	0.500	0.500	0.000	0.000	0.000	0.000
160	A	700	GLY	0	-0.056	-0.009	27.302	0.593	0.593	0.000	0.000	0.000	0.000
161	A	712	LEU	0	-0.021	-0.028	34.959	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	713	PRO	0	0.005	0.013	33.843	0.149	0.149	0.000	0.000	0.000	0.000
163	A	714	VAL	0	0.001	-0.002	31.411	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	715	THR	0	-0.005	-0.018	33.134	0.273	0.273	0.000	0.000	0.000	0.000
165	A	716	GLU	-1	-0.867	-0.889	29.460	-10.219	-10.219	0.000	0.000	0.000	0.000
166	A	717	ILE	0	-0.003	0.001	30.537	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	718	LYS	1	0.825	0.902	24.127	12.916	12.916	0.000	0.000	0.000	0.000
168	A	719	ILE	0	-0.079	-0.035	27.809	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	720	ASP	-1	-0.715	-0.840	22.160	-13.610	-13.610	0.000	0.000	0.000	0.000
170	A	721	LYS	1	0.852	0.924	22.506	13.140	13.140	0.000	0.000	0.000	0.000
171	A	722	SER	0	-0.065	-0.054	22.738	0.550	0.550	0.000	0.000	0.000	0.000
172	A	723	PHE	0	-0.002	-0.013	24.713	0.489	0.489	0.000	0.000	0.000	0.000
173	A	724	VAL	0	0.014	0.013	27.698	0.555	0.555	0.000	0.000	0.000	0.000
174	A	725	ASP	-1	-0.899	-0.960	25.458	-11.378	-11.378	0.000	0.000	0.000	0.000
175	A	726	ARG	1	0.814	0.869	27.390	10.843	10.843	0.000	0.000	0.000	0.000
176	A	727	CYS	0	-0.073	-0.016	30.665	0.426	0.426	0.000	0.000	0.000	0.000
177	A	728	LEU	0	-0.010	-0.004	33.109	0.332	0.332	0.000	0.000	0.000	0.000
178	A	729	THR	0	0.004	0.001	32.875	0.183	0.183	0.000	0.000	0.000	0.000
179	A	730	GLU	-1	-0.881	-0.900	31.581	-9.484	-9.484	0.000	0.000	0.000	0.000
180	A	731	LYS	1	1.023	0.995	35.732	7.161	7.161	0.000	0.000	0.000	0.000
181	A	732	ARG	1	0.922	0.948	37.602	7.694	7.694	0.000	0.000	0.000	0.000
182	A	733	ILE	0	0.054	0.033	30.368	0.089	0.089	0.000	0.000	0.000	0.000
183	A	734	LEU	0	0.033	0.016	34.369	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	735	ALA	0	-0.004	-0.007	36.398	0.028	0.028	0.000	0.000	0.000	0.000
185	A	736	LEU	0	-0.025	-0.010	32.940	0.110	0.110	0.000	0.000	0.000	0.000
186	A	737	LEU	0	0.063	0.021	31.192	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	738	GLU	-1	-0.994	-0.995	35.212	-7.428	-7.428	0.000	0.000	0.000	0.000
188	A	739	ALA	0	-0.024	-0.010	37.849	0.193	0.193	0.000	0.000	0.000	0.000
189	A	740	ILE	0	0.021	0.005	33.127	0.124	0.124	0.000	0.000	0.000	0.000
190	A	741	THR	0	0.002	-0.007	36.451	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	742	SER	0	-0.026	0.006	38.225	0.199	0.199	0.000	0.000	0.000	0.000
192	A	743	ILE	0	-0.005	-0.004	37.416	0.175	0.175	0.000	0.000	0.000	0.000
193	A	744	GLY	0	0.024	0.014	38.239	0.078	0.078	0.000	0.000	0.000	0.000
194	A	745	GLN	0	-0.031	-0.001	39.043	0.070	0.070	0.000	0.000	0.000	0.000
195	A	746	SER	0	-0.065	-0.039	42.304	0.230	0.230	0.000	0.000	0.000	0.000
196	A	747	LEU	0	-0.070	-0.040	40.257	0.156	0.156	0.000	0.000	0.000	0.000
197	A	748	ASN	0	-0.069	-0.027	41.414	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	749	LEU	0	-0.008	0.011	36.344	-0.111	-0.111	0.000	0.000	0.000	0.000
199	A	750	THR	0	0.004	-0.007	34.586	0.186	0.186	0.000	0.000	0.000	0.000
200	A	751	VAL	0	0.007	0.011	33.355	-0.276	-0.276	0.000	0.000	0.000	0.000
201	A	752	VAL	0	-0.002	-0.006	28.870	0.202	0.202	0.000	0.000	0.000	0.000
202	A	753	ALA	0	0.003	0.001	29.573	-0.191	-0.191	0.000	0.000	0.000	0.000
203	A	754	GLU	-1	-0.853	-0.923	23.084	-13.116	-13.116	0.000	0.000	0.000	0.000
204	A	755	GLY	0	-0.020	-0.020	24.986	0.018	0.018	0.000	0.000	0.000	0.000
205	A	756	VAL	0	0.008	-0.004	25.569	0.215	0.215	0.000	0.000	0.000	0.000
206	A	757	GLU	-1	-0.872	-0.929	25.092	-12.289	-12.289	0.000	0.000	0.000	0.000
207	A	758	THR	0	-0.047	-0.067	29.142	0.186	0.186	0.000	0.000	0.000	0.000
208	A	759	LYS	1	0.895	0.944	32.664	8.066	8.066	0.000	0.000	0.000	0.000
209	A	760	GLU	-1	-0.885	-0.920	34.812	-8.729	-8.729	0.000	0.000	0.000	0.000
210	A	761	GLN	0	0.078	0.043	29.705	0.043	0.043	0.000	0.000	0.000	0.000
211	A	762	PHE	0	0.058	0.032	34.893	0.041	0.041	0.000	0.000	0.000	0.000
212	A	763	GLU	-1	-0.842	-0.945	35.994	-7.551	-7.551	0.000	0.000	0.000	0.000
213	A	764	MET	0	-0.111	-0.040	33.762	0.268	0.268	0.000	0.000	0.000	0.000
214	A	765	LEU	0	0.064	0.021	32.522	0.154	0.154	0.000	0.000	0.000	0.000
215	A	766	ARG	1	0.878	0.964	37.242	7.573	7.573	0.000	0.000	0.000	0.000
216	A	767	LYS	1	0.880	0.940	40.189	7.604	7.604	0.000	0.000	0.000	0.000
217	A	768	ILE	0	-0.015	0.011	36.671	0.143	0.143	0.000	0.000	0.000	0.000
218	A	769	HIS	0	-0.026	-0.012	40.785	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	770	CYS	0	0.020	0.028	34.801	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	771	ARG	1	0.822	0.906	36.780	7.733	7.733	0.000	0.000	0.000	0.000
221	A	772	VAL	0	0.017	0.004	32.962	0.145	0.145	0.000	0.000	0.000	0.000
222	A	773	ILE	0	-0.022	-0.016	31.566	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	774	GLN	0	0.021	-0.002	24.613	0.421	0.421	0.000	0.000	0.000	0.000
224	A	775	GLY	0	0.030	-0.004	26.316	-0.267	-0.267	0.000	0.000	0.000	0.000
225	A	776	TYR	0	-0.007	-0.008	25.891	0.019	0.019	0.000	0.000	0.000	0.000
226	A	777	PHE	0	-0.031	-0.011	27.674	0.338	0.338	0.000	0.000	0.000	0.000
227	A	778	PHE	0	-0.019	-0.004	30.751	0.327	0.327	0.000	0.000	0.000	0.000
228	A	779	SER	0	0.056	0.017	28.583	0.196	0.196	0.000	0.000	0.000	0.000
229	A	780	ARG	1	0.874	0.958	23.650	12.262	12.262	0.000	0.000	0.000	0.000
230	A	781	PRO	0	-0.004	-0.026	21.107	0.288	0.288	0.000	0.000	0.000	0.000
231	A	782	LEU	0	-0.008	0.014	23.932	-0.292	-0.292	0.000	0.000	0.000	0.000
232	A	783	PRO	0	-0.006	0.006	24.081	-0.299	-0.299	0.000	0.000	0.000	0.000
233	A	784	ALA	0	0.075	0.032	25.370	0.390	0.390	0.000	0.000	0.000	0.000
234	A	785	GLU	-1	-0.836	-0.927	25.680	-11.779	-11.779	0.000	0.000	0.000	0.000
235	A	786	GLU	-1	-0.973	-0.989	28.578	-10.749	-10.749	0.000	0.000	0.000	0.000
236	A	787	ILE	0	0.022	0.017	28.854	0.193	0.193	0.000	0.000	0.000	0.000
237	A	788	PRO	0	0.073	0.028	31.771	0.278	0.278	0.000	0.000	0.000	0.000
238	A	789	GLY	0	-0.005	0.013	34.786	0.300	0.300	0.000	0.000	0.000	0.000
239	A	790	TRP	0	0.028	0.008	32.796	0.228	0.228	0.000	0.000	0.000	0.000
240	A	791	MET	0	-0.023	-0.011	34.708	0.072	0.072	0.000	0.000	0.000	0.000
241	A	792	SER	0	-0.072	-0.044	37.030	0.303	0.303	0.000	0.000	0.000	0.000
242	A	793	SER	0	-0.111	-0.039	37.769	0.178	0.178	0.000	0.000	0.000	0.000
243	A	794	VAL	0	-0.036	-0.024	36.120	0.217	0.217	0.000	0.000	0.000	0.000
244	A	795	LEU	0	0.043	0.042	36.608	-0.239	-0.239	0.000	0.000	0.000	0.000
245	A	796	PRO	0	-0.012	-0.003	39.626	0.164	0.164	0.000	0.000	0.000	0.000
246	A	797	LEU	0	0.000	-0.005	35.337	0.082	0.082	0.000	0.000	0.000	0.000
247	A	798	LYS	1	0.898	0.963	39.535	7.029	7.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:541:ARG)