FMO DATABASE

FMODB ID: 65M6Z

Calculation Name: 1R4X-A-Xray549

Preferred Name:

Target Type:

Ligand Name: s-(dimethylarsenic)cysteine | magnesium ion

Ligand 3-letter code: CAS | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1R4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y678

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3542129.316552
FMO2-HF: Nuclear repulsion	3430613.471444
FMO2-HF: Total energy	-111515.845108
FMO2-MP2: Total energy	-111832.17112

3D Structure Molmil

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:600:MET)

Summations of interaction energy for fragment #1(A:600:MET)

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.
-157.879	-154.379	3.714	-2.653	-4.562	-0.018

Interaction energy analysis for fragmet #1(A:600:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.916

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	602	HIS	0	0.018	0.002	2.931	-8.828	-5.410	3.715	-2.631	-4.502	-0.018
4	A	603	HIS	0	0.024	0.013	4.417	2.918	3.000	-0.001	-0.022	-0.060	0.000
5	A	604	HIS	0	0.034	0.020	7.915	0.328	0.328	0.000	0.000	0.000	0.000
6	A	605	HIS	0	-0.018	-0.023	11.102	-0.763	-0.763	0.000	0.000	0.000	0.000
7	A	606	HIS	0	-0.075	-0.042	13.395	1.106	1.106	0.000	0.000	0.000	0.000
8	A	607	MET	0	-0.029	0.004	16.747	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	608	THR	0	0.004	-0.029	19.195	0.649	0.649	0.000	0.000	0.000	0.000
10	A	609	ARG	1	0.892	0.925	21.623	10.101	10.101	0.000	0.000	0.000	0.000
11	A	610	GLN	0	-0.003	-0.003	23.866	0.431	0.431	0.000	0.000	0.000	0.000
12	A	611	GLU	-1	-0.766	-0.852	18.293	-14.869	-14.869	0.000	0.000	0.000	0.000
13	A	612	ILE	0	0.024	0.013	23.054	0.265	0.265	0.000	0.000	0.000	0.000
14	A	613	PHE	0	0.038	0.011	25.562	0.306	0.306	0.000	0.000	0.000	0.000
15	A	614	GLN	0	0.006	0.010	24.512	0.237	0.237	0.000	0.000	0.000	0.000
16	A	615	GLU	-1	-0.957	-0.978	24.387	-11.472	-11.472	0.000	0.000	0.000	0.000
17	A	616	GLN	0	-0.005	-0.013	26.755	0.456	0.456	0.000	0.000	0.000	0.000
18	A	617	LEU	0	0.016	0.003	30.191	0.286	0.286	0.000	0.000	0.000	0.000
19	A	618	ALA	0	-0.010	0.001	28.355	0.227	0.227	0.000	0.000	0.000	0.000
20	A	619	ALA	0	-0.035	-0.015	30.374	0.154	0.154	0.000	0.000	0.000	0.000
21	A	620	VAL	0	0.019	0.022	32.056	0.221	0.221	0.000	0.000	0.000	0.000
22	A	621	PRO	0	-0.074	-0.041	35.152	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	622	GLU	-1	-0.846	-0.935	37.058	-7.529	-7.529	0.000	0.000	0.000	0.000
24	A	623	PHE	0	0.014	-0.007	34.415	0.048	0.048	0.000	0.000	0.000	0.000
25	A	624	ARG	1	0.854	0.939	31.612	8.546	8.546	0.000	0.000	0.000	0.000
26	A	625	GLY	0	-0.018	-0.015	32.560	-0.208	-0.208	0.000	0.000	0.000	0.000
27	A	626	LEU	0	-0.013	0.008	33.106	0.059	0.059	0.000	0.000	0.000	0.000
28	A	627	GLY	0	-0.021	0.003	30.016	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	628	PRO	0	-0.041	-0.028	25.662	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	629	LEU	0	-0.026	-0.009	27.263	0.237	0.237	0.000	0.000	0.000	0.000
31	A	630	PHE	0	-0.042	-0.014	26.753	-0.423	-0.423	0.000	0.000	0.000	0.000
32	A	631	LYS	1	0.841	0.917	27.525	8.875	8.875	0.000	0.000	0.000	0.000
33	A	632	SER	0	0.011	0.006	29.540	0.260	0.260	0.000	0.000	0.000	0.000
34	A	633	SER	0	0.021	0.029	31.347	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	634	PRO	0	-0.058	-0.020	30.682	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	635	GLU	-1	-0.901	-0.964	31.986	-8.780	-8.780	0.000	0.000	0.000	0.000
37	A	636	PRO	0	-0.026	0.002	35.194	0.028	0.028	0.000	0.000	0.000	0.000
38	A	637	VAL	0	0.024	0.008	37.958	0.028	0.028	0.000	0.000	0.000	0.000
39	A	638	ALA	0	-0.036	-0.022	41.535	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	639	LEU	0	-0.002	-0.007	44.457	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	640	THR	0	0.028	-0.002	47.338	0.071	0.071	0.000	0.000	0.000	0.000
42	A	641	GLU	-1	-0.860	-0.919	48.992	-5.990	-5.990	0.000	0.000	0.000	0.000
43	A	642	SER	0	-0.067	-0.037	49.273	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	643	GLU	-1	-1.002	-1.002	50.664	-6.038	-6.038	0.000	0.000	0.000	0.000
45	A	644	THR	0	-0.039	-0.015	51.840	0.107	0.107	0.000	0.000	0.000	0.000
46	A	645	GLU	-1	-0.804	-0.893	52.125	-5.692	-5.692	0.000	0.000	0.000	0.000
47	A	646	TYR	0	-0.021	-0.010	49.547	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	647	VAL	0	-0.015	0.009	44.173	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	648	ILE	0	0.029	0.009	44.958	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	649	ARG	1	0.913	0.957	40.062	7.357	7.357	0.000	0.000	0.000	0.000
51	A	650	CYS	0	0.013	0.020	40.678	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	651	THR	0	-0.047	-0.013	33.785	-0.155	-0.155	0.000	0.000	0.000	0.000
53	A	652	LYS	1	0.870	0.919	36.767	7.712	7.712	0.000	0.000	0.000	0.000
54	A	653	HIS	1	0.805	0.875	31.705	8.734	8.734	0.000	0.000	0.000	0.000
55	A	654	THR	0	0.010	0.006	32.864	0.233	0.233	0.000	0.000	0.000	0.000
56	A	655	PHE	0	0.032	0.002	30.719	-0.382	-0.382	0.000	0.000	0.000	0.000
57	A	656	THR	0	0.009	-0.013	30.917	0.070	0.070	0.000	0.000	0.000	0.000
58	A	657	ASN	0	-0.002	0.001	33.322	0.193	0.193	0.000	0.000	0.000	0.000
59	A	658	HIS	0	0.043	0.022	36.008	0.083	0.083	0.000	0.000	0.000	0.000
60	A	659	MET	0	-0.003	0.004	36.135	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	660	VAL	0	-0.013	0.006	35.605	0.177	0.177	0.000	0.000	0.000	0.000
62	A	661	PHE	0	0.027	0.007	36.989	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	662	GLN	0	-0.032	-0.023	34.671	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	663	PHE	0	0.071	0.005	38.564	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	664	ASP	-1	-0.825	-0.874	37.275	-8.181	-8.181	0.000	0.000	0.000	0.000
66	A	665	CYS	0	-0.015	-0.014	40.622	0.119	0.119	0.000	0.000	0.000	0.000
67	A	666	THR	0	-0.017	-0.023	43.705	-0.135	-0.135	0.000	0.000	0.000	0.000
68	A	667	ASN	0	0.042	0.027	45.799	0.123	0.123	0.000	0.000	0.000	0.000
69	A	668	THR	0	-0.045	-0.042	48.775	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	669	LEU	0	0.005	0.014	50.834	0.057	0.057	0.000	0.000	0.000	0.000
71	A	670	ASN	0	-0.030	-0.042	53.430	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	671	ASP	-1	-0.896	-0.948	55.113	-5.343	-5.343	0.000	0.000	0.000	0.000
73	A	672	GLN	0	0.110	0.070	54.851	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	673	THR	0	-0.035	-0.020	50.998	-0.175	-0.175	0.000	0.000	0.000	0.000
75	A	674	LEU	0	-0.019	0.019	50.752	0.074	0.074	0.000	0.000	0.000	0.000
76	A	675	GLU	-1	-0.860	-0.947	50.282	-5.973	-5.973	0.000	0.000	0.000	0.000
77	A	676	ASN	0	-0.053	-0.039	48.879	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	677	VAL	0	0.058	0.045	47.433	0.051	0.051	0.000	0.000	0.000	0.000
79	A	678	THR	0	-0.039	-0.029	46.689	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	679	VAL	0	0.046	0.015	45.921	0.082	0.082	0.000	0.000	0.000	0.000
81	A	680	GLN	0	-0.037	-0.022	47.256	-0.098	-0.098	0.000	0.000	0.000	0.000
82	A	681	MET	0	-0.052	-0.033	44.028	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	682	GLU	-1	-0.900	-0.946	49.136	-5.614	-5.614	0.000	0.000	0.000	0.000
84	A	683	PRO	0	-0.053	-0.015	48.028	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	684	THR	0	-0.006	-0.008	50.029	0.081	0.081	0.000	0.000	0.000	0.000
86	A	685	GLU	-1	-0.874	-0.942	48.051	-5.948	-5.948	0.000	0.000	0.000	0.000
87	A	686	ALA	0	-0.023	-0.007	48.573	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	687	TYR	0	-0.050	-0.053	41.440	-0.248	-0.248	0.000	0.000	0.000	0.000
89	A	688	GLU	-1	-0.940	-0.970	45.172	-6.286	-6.286	0.000	0.000	0.000	0.000
90	A	689	VAL	0	-0.005	-0.007	44.858	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	690	LEU	0	-0.049	-0.014	41.580	0.078	0.078	0.000	0.000	0.000	0.000
92	A	691	CYS	0	-0.064	-0.043	42.159	0.004	0.004	0.000	0.000	0.000	0.000
93	A	692	TYR	0	0.055	0.042	43.739	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	693	VAL	0	-0.021	-0.012	39.858	0.042	0.042	0.000	0.000	0.000	0.000
95	A	694	PRO	0	-0.006	-0.001	42.858	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	695	ALA	0	0.027	0.025	43.483	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	696	ARG	1	0.847	0.913	44.010	6.714	6.714	0.000	0.000	0.000	0.000
98	A	697	SER	0	0.024	0.006	45.935	0.139	0.139	0.000	0.000	0.000	0.000
99	A	698	LEU	0	-0.005	0.009	44.654	-0.183	-0.183	0.000	0.000	0.000	0.000
100	A	699	PRO	0	0.056	0.025	46.628	0.143	0.143	0.000	0.000	0.000	0.000
101	A	700	TYR	0	0.022	0.022	48.351	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	701	ASN	0	-0.054	-0.041	46.709	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	702	GLN	0	-0.062	-0.023	43.995	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	703	PRO	0	-0.051	-0.021	40.455	0.036	0.036	0.000	0.000	0.000	0.000
105	A	704	GLY	0	0.012	0.003	40.847	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	705	THR	0	-0.060	-0.040	37.451	0.063	0.063	0.000	0.000	0.000	0.000
107	A	706	CYS	0	-0.065	0.000	40.476	0.092	0.092	0.000	0.000	0.000	0.000
108	A	707	TYR	0	0.002	-0.020	34.916	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	708	THR	0	0.019	0.019	40.938	0.147	0.147	0.000	0.000	0.000	0.000
110	A	709	LEU	0	-0.086	-0.022	38.035	-0.187	-0.187	0.000	0.000	0.000	0.000
111	A	710	VAL	0	0.036	0.013	40.596	0.194	0.194	0.000	0.000	0.000	0.000
112	A	711	ALA	0	-0.034	-0.023	40.251	-0.257	-0.257	0.000	0.000	0.000	0.000
113	A	712	LEU	0	-0.041	-0.016	37.186	0.095	0.095	0.000	0.000	0.000	0.000
114	A	713	PRO	0	0.016	0.021	41.661	0.016	0.016	0.000	0.000	0.000	0.000
115	A	714	LYS	1	0.884	0.947	42.704	6.765	6.765	0.000	0.000	0.000	0.000
116	A	715	GLU	-1	-0.864	-0.941	45.041	-6.424	-6.424	0.000	0.000	0.000	0.000
117	A	716	ASP	-1	-0.824	-0.900	47.223	-6.394	-6.394	0.000	0.000	0.000	0.000
118	A	717	PRO	0	-0.050	-0.028	41.797	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	718	THR	0	-0.062	-0.059	42.411	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	719	ALA	0	0.041	0.043	44.379	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	720	VAL	0	-0.027	-0.041	40.420	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	721	ALA	0	-0.038	-0.009	43.118	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	722	CYS	0	-0.050	-0.005	45.450	0.161	0.161	0.000	0.000	0.000	0.000
124	A	723	THR	0	0.029	0.014	46.191	-0.106	-0.106	0.000	0.000	0.000	0.000
125	A	724	PHE	0	0.001	-0.030	44.362	0.043	0.043	0.000	0.000	0.000	0.000
126	A	725	SER	0	0.042	0.034	48.769	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	726	CYS	0	-0.083	-0.041	47.829	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	727	MET	0	0.015	0.023	50.337	0.078	0.078	0.000	0.000	0.000	0.000
129	A	728	MET	0	-0.035	-0.004	49.222	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	729	LYS	1	0.891	0.940	50.960	5.673	5.673	0.000	0.000	0.000	0.000
131	A	730	PHE	0	0.021	-0.001	51.316	-0.187	-0.187	0.000	0.000	0.000	0.000
132	A	731	THR	0	-0.007	0.003	53.187	0.127	0.127	0.000	0.000	0.000	0.000
133	A	732	VAL	0	0.010	0.001	54.404	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	733	LYS	1	0.834	0.935	55.094	5.634	5.634	0.000	0.000	0.000	0.000
135	A	734	ASP	-1	-0.829	-0.909	57.116	-5.201	-5.201	0.000	0.000	0.000	0.000
136	A	735	CYS	0	-0.067	-0.040	56.268	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	736	ASP	-1	-0.774	-0.853	58.837	-5.101	-5.101	0.000	0.000	0.000	0.000
138	A	737	PRO	0	-0.024	-0.016	57.305	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	738	THR	0	-0.173	-0.094	57.068	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	739	THR	0	-0.070	-0.053	58.500	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	740	GLY	0	-0.031	-0.010	55.855	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	741	GLU	-1	-0.989	-0.992	56.548	-5.082	-5.082	0.000	0.000	0.000	0.000
143	A	742	THR	0	-0.039	-0.031	55.739	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	743	ASP	-1	-0.891	-0.939	58.608	-4.930	-4.930	0.000	0.000	0.000	0.000
145	A	744	ASP	-1	-0.926	-0.986	57.949	-5.464	-5.464	0.000	0.000	0.000	0.000
146	A	745	GLU	-1	-1.026	-1.000	60.022	-4.767	-4.767	0.000	0.000	0.000	0.000
147	A	746	GLY	0	-0.035	-0.023	59.022	0.027	0.027	0.000	0.000	0.000	0.000
148	A	747	TYR	0	-0.088	-0.036	59.945	0.052	0.052	0.000	0.000	0.000	0.000
149	A	748	GLU	-1	-1.003	-1.003	56.739	-5.503	-5.503	0.000	0.000	0.000	0.000
150	A	749	ASP	-1	-0.899	-0.952	57.201	-5.163	-5.163	0.000	0.000	0.000	0.000
151	A	750	GLU	-1	-0.930	-0.970	55.449	-5.493	-5.493	0.000	0.000	0.000	0.000
152	A	751	TYR	0	-0.046	-0.046	53.053	0.039	0.039	0.000	0.000	0.000	0.000
153	A	752	VAL	0	0.003	-0.010	53.456	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	753	LEU	0	-0.075	-0.027	47.982	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	754	GLU	-1	-0.946	-0.972	49.398	-6.174	-6.174	0.000	0.000	0.000	0.000
156	A	755	ASP	-1	-0.861	-0.933	49.528	-5.991	-5.991	0.000	0.000	0.000	0.000
157	A	756	LEU	0	-0.035	-0.027	42.258	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	757	GLU	-1	-0.834	-0.895	44.748	-6.410	-6.410	0.000	0.000	0.000	0.000
159	A	758	VAL	0	-0.057	-0.024	40.469	-0.279	-0.279	0.000	0.000	0.000	0.000
160	A	759	THR	0	0.007	-0.001	40.506	0.115	0.115	0.000	0.000	0.000	0.000
161	A	760	VAL	0	0.104	0.047	38.675	-0.186	-0.186	0.000	0.000	0.000	0.000
162	A	761	ALA	0	0.009	0.016	36.535	-0.240	-0.240	0.000	0.000	0.000	0.000
163	A	762	ASP	-1	-0.821	-0.896	35.438	-8.158	-8.158	0.000	0.000	0.000	0.000
164	A	763	HIS	0	0.028	0.029	35.353	-0.320	-0.320	0.000	0.000	0.000	0.000
165	A	764	ILE	0	0.022	0.023	32.444	-0.243	-0.243	0.000	0.000	0.000	0.000
166	A	765	GLN	0	-0.022	0.007	26.952	0.268	0.268	0.000	0.000	0.000	0.000
167	A	766	LYS	1	0.834	0.904	28.268	9.396	9.396	0.000	0.000	0.000	0.000
168	A	767	VAL	0	0.016	0.005	23.710	-0.422	-0.422	0.000	0.000	0.000	0.000
169	A	768	MET	0	-0.030	-0.006	23.095	0.435	0.435	0.000	0.000	0.000	0.000
170	A	769	LYS	1	0.879	0.925	24.338	11.195	11.195	0.000	0.000	0.000	0.000
171	A	770	LEU	0	-0.032	-0.038	21.423	0.248	0.248	0.000	0.000	0.000	0.000
172	A	771	ASN	0	-0.020	0.000	25.455	0.379	0.379	0.000	0.000	0.000	0.000
173	A	772	PHE	0	0.033	-0.005	27.701	-0.208	-0.208	0.000	0.000	0.000	0.000
174	A	773	GLU	-1	-0.930	-0.952	30.339	-8.858	-8.858	0.000	0.000	0.000	0.000
175	A	774	ALA	0	0.012	-0.007	27.203	0.035	0.035	0.000	0.000	0.000	0.000
176	A	775	ALA	0	0.014	0.005	27.217	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	776	TRP	0	-0.050	-0.031	28.654	0.094	0.094	0.000	0.000	0.000	0.000
178	A	777	ASP	-1	-0.891	-0.952	31.582	-8.805	-8.805	0.000	0.000	0.000	0.000
179	A	778	GLU	-1	-1.053	-1.016	25.083	-11.716	-11.716	0.000	0.000	0.000	0.000
180	A	779	VAL	0	-0.057	-0.020	29.173	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	780	GLY	0	-0.005	0.008	31.213	0.165	0.165	0.000	0.000	0.000	0.000
182	A	781	ASP	-1	-0.944	-0.996	34.210	-7.803	-7.803	0.000	0.000	0.000	0.000
183	A	782	GLU	-1	-0.980	-0.972	36.447	-7.818	-7.818	0.000	0.000	0.000	0.000
184	A	783	PHE	0	0.004	-0.003	36.138	0.186	0.186	0.000	0.000	0.000	0.000
185	A	784	GLU	-1	-0.869	-0.926	39.315	-7.692	-7.692	0.000	0.000	0.000	0.000
186	A	785	LYS	1	0.774	0.871	40.314	7.185	7.185	0.000	0.000	0.000	0.000
187	A	786	GLU	-1	-0.900	-0.968	42.814	-6.665	-6.665	0.000	0.000	0.000	0.000
188	A	787	GLU	-1	-0.879	-0.923	45.407	-6.131	-6.131	0.000	0.000	0.000	0.000
189	A	788	THR	0	-0.083	-0.060	47.214	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	789	PHE	0	0.060	0.038	46.461	0.124	0.124	0.000	0.000	0.000	0.000
191	A	790	THR	0	-0.043	-0.038	50.498	0.022	0.022	0.000	0.000	0.000	0.000
192	A	791	LEU	0	0.018	0.008	47.898	0.029	0.029	0.000	0.000	0.000	0.000
193	A	792	SER	0	0.012	-0.003	52.654	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	793	THR	0	-0.011	-0.011	54.289	0.078	0.078	0.000	0.000	0.000	0.000
195	A	794	ILE	0	-0.029	-0.002	49.437	0.008	0.008	0.000	0.000	0.000	0.000
196	A	795	LYS	1	0.888	0.920	52.908	5.366	5.366	0.000	0.000	0.000	0.000
197	A	796	THR	0	-0.055	-0.039	49.393	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	797	LEU	0	0.013	-0.003	45.903	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	798	GLU	-1	-0.853	-0.941	44.299	-6.748	-6.748	0.000	0.000	0.000	0.000
200	A	799	GLU	-1	-0.860	-0.903	44.476	-6.241	-6.241	0.000	0.000	0.000	0.000
201	A	800	ALA	0	0.004	0.010	45.798	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	801	VAL	0	-0.001	-0.002	40.024	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	802	GLY	0	-0.001	0.002	41.001	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	803	ASN	0	-0.028	-0.024	41.448	-0.166	-0.166	0.000	0.000	0.000	0.000
205	A	804	ILE	0	0.045	0.023	40.153	-0.085	-0.085	0.000	0.000	0.000	0.000
206	A	805	VAL	0	-0.041	-0.025	35.884	-0.180	-0.180	0.000	0.000	0.000	0.000
207	A	806	LYS	1	0.894	0.947	37.418	6.918	6.918	0.000	0.000	0.000	0.000
208	A	807	PHE	0	-0.001	0.005	39.317	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	808	LEU	0	0.071	0.028	37.847	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	809	GLY	0	0.027	0.027	35.726	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	810	MET	0	-0.037	0.013	32.639	-0.292	-0.292	0.000	0.000	0.000	0.000
212	A	811	HIS	0	-0.002	-0.021	28.587	0.014	0.014	0.000	0.000	0.000	0.000
213	A	812	PRO	0	0.020	0.023	31.188	0.010	0.010	0.000	0.000	0.000	0.000
214	A	813	CYS	0	-0.019	0.011	29.723	-0.396	-0.396	0.000	0.000	0.000	0.000
215	A	814	GLU	-1	-0.845	-0.924	29.805	-9.458	-9.458	0.000	0.000	0.000	0.000
216	A	815	ARG	1	0.888	0.941	31.377	9.184	9.184	0.000	0.000	0.000	0.000
217	A	816	SER	0	0.003	0.012	33.617	0.303	0.303	0.000	0.000	0.000	0.000
218	A	817	ASP	-1	-0.767	-0.878	34.843	-8.534	-8.534	0.000	0.000	0.000	0.000
219	A	818	LYS	1	0.780	0.877	34.663	8.751	8.751	0.000	0.000	0.000	0.000
220	A	819	VAL	0	0.032	0.028	39.066	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	820	PRO	0	-0.058	-0.033	41.159	0.006	0.006	0.000	0.000	0.000	0.000
222	A	821	ASP	-1	-0.830	-0.913	43.446	-6.648	-6.648	0.000	0.000	0.000	0.000
223	A	822	ASN	0	-0.103	-0.069	46.888	0.046	0.046	0.000	0.000	0.000	0.000
224	A	823	LYS	1	0.907	0.975	44.500	6.960	6.960	0.000	0.000	0.000	0.000
225	A	824	ASN	0	0.025	0.010	48.477	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	825	THR	0	-0.012	-0.013	47.055	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	826	HIS	0	-0.007	-0.015	39.688	0.043	0.043	0.000	0.000	0.000	0.000
228	A	827	THR	0	-0.051	-0.037	38.870	0.092	0.092	0.000	0.000	0.000	0.000
229	A	828	LEU	0	-0.005	0.017	36.937	-0.150	-0.150	0.000	0.000	0.000	0.000
230	A	829	LEU	0	-0.003	-0.005	34.069	0.103	0.103	0.000	0.000	0.000	0.000
231	A	830	LEU	0	0.017	0.010	33.651	-0.247	-0.247	0.000	0.000	0.000	0.000
232	A	831	ALA	0	0.034	0.009	29.071	0.035	0.035	0.000	0.000	0.000	0.000
233	A	832	GLY	0	0.025	-0.004	29.538	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	833	VAL	0	-0.037	0.003	25.936	-0.099	-0.099	0.000	0.000	0.000	0.000
235	A	834	PHE	0	0.070	0.033	29.421	0.093	0.093	0.000	0.000	0.000	0.000
236	A	835	ARG	1	0.903	0.935	30.461	7.722	7.722	0.000	0.000	0.000	0.000
237	A	836	GLY	0	0.012	0.005	30.166	0.198	0.198	0.000	0.000	0.000	0.000
238	A	837	GLY	0	-0.074	-0.031	26.845	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	838	HIS	1	0.916	0.960	26.767	9.343	9.343	0.000	0.000	0.000	0.000
240	A	839	ASP	-1	-0.792	-0.881	26.757	-11.008	-11.008	0.000	0.000	0.000	0.000
241	A	840	ILE	0	-0.006	0.020	29.483	0.247	0.247	0.000	0.000	0.000	0.000
242	A	841	LEU	0	-0.036	-0.009	29.636	-0.203	-0.203	0.000	0.000	0.000	0.000
243	A	842	VAL	0	0.040	0.012	33.708	0.229	0.229	0.000	0.000	0.000	0.000
244	A	843	ARG	1	0.892	0.948	36.639	7.546	7.546	0.000	0.000	0.000	0.000
245	A	844	SER	0	0.036	0.021	38.724	0.221	0.221	0.000	0.000	0.000	0.000
246	A	845	ARG	1	0.921	0.960	41.617	7.097	7.097	0.000	0.000	0.000	0.000
247	A	846	LEU	0	0.015	0.005	42.831	0.139	0.139	0.000	0.000	0.000	0.000
248	A	847	LEU	0	-0.020	-0.015	46.453	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	848	LEU	0	-0.001	0.018	49.892	0.033	0.033	0.000	0.000	0.000	0.000
250	A	849	LEU	0	-0.039	-0.032	52.274	0.051	0.051	0.000	0.000	0.000	0.000
251	A	850	ASP	-1	-0.873	-0.908	56.070	-5.227	-5.227	0.000	0.000	0.000	0.000
252	A	851	THR	0	-0.022	-0.020	54.823	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	852	VAL	0	0.005	0.003	48.380	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	853	THR	0	-0.018	-0.004	51.234	0.097	0.097	0.000	0.000	0.000	0.000
255	A	854	MET	0	-0.046	-0.018	45.715	-0.129	-0.129	0.000	0.000	0.000	0.000
256	A	855	GLN	0	0.000	0.022	46.024	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	856	VAL	0	0.015	0.008	42.030	-0.198	-0.198	0.000	0.000	0.000	0.000
258	A	857	THR	0	-0.005	0.007	40.724	0.061	0.061	0.000	0.000	0.000	0.000
259	A	858	ALA	0	0.005	0.004	38.377	-0.183	-0.183	0.000	0.000	0.000	0.000
260	A	859	ARG	1	0.841	0.896	34.983	8.496	8.496	0.000	0.000	0.000	0.000
261	A	860	SER	0	0.006	-0.040	32.713	-0.192	-0.192	0.000	0.000	0.000	0.000
262	A	861	LEU	0	-0.022	-0.002	28.467	0.091	0.091	0.000	0.000	0.000	0.000
263	A	862	GLU	-1	-0.916	-0.970	32.790	-8.594	-8.594	0.000	0.000	0.000	0.000
264	A	863	GLU	-1	-0.816	-0.900	35.126	-7.083	-7.083	0.000	0.000	0.000	0.000
265	A	864	LEU	0	0.011	0.018	37.970	0.073	0.073	0.000	0.000	0.000	0.000
266	A	865	PRO	0	-0.011	-0.014	34.580	0.104	0.104	0.000	0.000	0.000	0.000
267	A	866	VAL	0	-0.016	-0.006	37.542	0.011	0.011	0.000	0.000	0.000	0.000
268	A	867	ASP	-1	-0.816	-0.901	39.620	-6.872	-6.872	0.000	0.000	0.000	0.000
269	A	868	ILE	0	-0.022	-0.004	39.039	0.093	0.093	0.000	0.000	0.000	0.000
270	A	869	ILE	0	-0.060	-0.020	37.510	0.047	0.047	0.000	0.000	0.000	0.000
271	A	870	LEU	0	-0.037	-0.023	41.248	0.079	0.079	0.000	0.000	0.000	0.000
272	A	871	ALA	0	0.028	0.015	44.618	0.133	0.133	0.000	0.000	0.000	0.000
273	A	872	SER	0	-0.094	-0.060	43.065	0.073	0.073	0.000	0.000	0.000	0.000
274	A	873	VAL	-1	-0.978	-0.977	43.212	-6.495	-6.495	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:600:MET)