FMO DATABASE

FMODB ID: 55R3Z

Calculation Name: 2E11-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cacodylate ion

Ligand 3-letter code: CAC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E11

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P8M3

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3796845.797385
FMO2-HF: Nuclear repulsion	3692522.467946
FMO2-HF: Total energy	-104323.329439
FMO2-MP2: Total energy	-104630.494509

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-103.32	-93.454	8.742	-6.376	-12.236	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.914

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	ASP	-1	-0.780	-0.885	2.733	-49.091	-46.566	0.468	-1.302	-1.691	-0.008
4	A	4	LEU	0	-0.025	-0.003	5.181	1.203	1.302	-0.001	-0.007	-0.091	0.000
135	A	135	GLY	0	0.006	-0.003	2.658	-12.704	-10.714	1.087	-1.462	-1.616	-0.014
136	A	136	TRP	0	-0.045	-0.028	2.610	-9.146	-4.681	4.007	-2.495	-5.977	-0.033
137	A	137	ARG	1	0.827	0.891	4.367	27.047	26.938	0.009	0.235	-0.136	0.000
160	A	160	ARG	1	0.767	0.851	4.237	32.798	32.914	-0.001	-0.012	-0.104	0.000
167	A	167	ASP	-1	-0.774	-0.840	4.413	-39.043	-38.426	0.026	-0.237	-0.406	-0.002
243	A	243	ALA	0	0.037	-0.002	2.213	1.362	1.159	3.148	-1.068	-1.878	-0.003
244	A	244	ALA	0	-0.012	-0.004	4.244	0.849	1.048	-0.001	-0.013	-0.185	0.000
246	A	246	LEU	0	0.010	0.013	5.049	1.759	1.926	0.000	-0.015	-0.152	0.000
5	A	5	ARG	1	0.794	0.875	6.622	25.111	25.111	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.018	-0.003	9.356	0.184	0.184	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.006	-0.015	12.541	0.546	0.546	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.053	-0.014	16.363	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.030	0.004	18.937	0.424	0.424	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.037	0.034	22.243	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.092	0.045	24.887	0.309	0.309	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.022	-0.017	27.998	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.017	-0.004	29.449	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.919	0.969	31.731	9.160	9.160	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.059	0.025	34.936	-0.245	-0.245	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.026	0.010	36.844	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.803	-0.892	36.557	-8.022	-8.022	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.021	0.002	33.588	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.045	-0.008	33.218	-0.247	-0.247	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.102	0.045	34.118	-0.198	-0.198	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.074	-0.053	30.921	-0.321	-0.321	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.844	0.907	29.301	8.953	8.953	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.883	-0.925	29.736	-9.176	-9.176	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.132	-0.093	30.186	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.002	-0.032	25.898	-0.287	-0.287	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.012	0.008	26.311	-0.425	-0.425	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.001	-0.001	27.103	-0.243	-0.243	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.054	-0.030	25.691	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.008	-0.013	21.442	-0.501	-0.501	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.840	-0.889	22.714	-10.928	-10.928	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.034	-0.025	24.066	-0.285	-0.285	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.013	18.888	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.013	0.026	18.622	-0.954	-0.954	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.005	-0.001	16.872	0.261	0.261	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.049	-0.017	16.090	-1.438	-1.438	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.010	-0.023	13.731	-1.307	-1.307	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.793	-0.860	9.441	-27.449	-27.449	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.016	0.014	10.921	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.010	0.009	12.864	0.405	0.405	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.007	-0.001	14.107	0.280	0.280	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.037	0.013	18.107	0.521	0.521	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.016	0.000	21.719	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.693	-0.833	24.362	-10.687	-10.687	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.052	-0.024	25.922	0.462	0.462	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.023	0.021	24.369	0.416	0.416	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.054	0.016	28.227	0.115	0.115	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.048	-0.030	31.247	0.403	0.403	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.029	0.030	32.043	0.265	0.265	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.010	-0.008	30.554	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.017	-0.020	33.397	0.267	0.267	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.016	-0.004	36.177	-0.330	-0.330	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.893	-0.945	38.630	-6.965	-6.965	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.004	-0.001	35.964	0.056	0.056	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.000	0.015	36.796	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.830	-0.900	37.969	-7.265	-7.265	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.894	0.939	39.331	7.340	7.340	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.036	0.007	34.604	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.726	-0.821	32.128	-9.197	-9.197	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.814	-0.910	32.633	-8.913	-8.913	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.018	-0.016	25.360	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.921	-0.937	29.237	-9.706	-9.706	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.019	0.004	31.752	0.176	0.176	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.010	-0.020	30.558	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.031	-0.054	27.134	-0.233	-0.233	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	0.015	25.353	-0.512	-0.512	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.023	0.013	25.655	-0.415	-0.415	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.029	-0.007	24.316	-0.475	-0.475	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.006	-0.004	20.962	-0.268	-0.268	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.965	0.983	21.573	11.448	11.448	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.030	-0.019	22.123	-0.262	-0.262	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.003	-0.011	22.229	-0.366	-0.366	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.030	0.014	17.799	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.014	-0.014	18.486	-0.607	-0.607	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.783	0.889	20.612	11.163	11.163	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	-0.009	18.513	0.055	0.055	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.022	0.020	16.680	-0.460	-0.460	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.042	-0.018	13.685	-1.493	-1.493	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.015	0.003	12.656	0.975	0.975	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.002	0.004	14.418	0.120	0.120	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.050	-0.040	16.020	0.090	0.090	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.079	0.040	18.712	0.123	0.123	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.063	-0.022	21.907	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.029	-0.011	24.979	0.242	0.242	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.003	0.002	28.367	-0.269	-0.269	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.028	-0.006	28.215	0.116	0.116	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.918	0.941	31.158	7.964	7.964	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.014	-0.021	30.784	-0.200	-0.200	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.886	-0.945	34.069	-8.222	-8.222	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.044	-0.015	33.277	0.201	0.201	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.018	0.021	35.184	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.047	-0.027	33.680	-0.173	-0.173	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.029	0.028	29.059	0.082	0.082	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.066	-0.052	27.552	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.849	0.871	25.117	10.720	10.720	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.013	0.000	18.567	0.104	0.104	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.000	-0.007	21.686	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.050	0.015	11.437	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	0.022	18.159	0.154	0.154	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.013	-0.040	13.942	-1.099	-1.099	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.022	-0.005	14.070	0.811	0.811	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.873	-0.906	14.617	-18.117	-18.117	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.013	0.002	16.724	0.664	0.664	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.049	-0.017	16.550	0.794	0.794	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.026	-0.033	18.562	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.014	-0.006	14.409	0.137	0.137	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.008	-0.018	19.485	0.205	0.205	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.011	-0.021	19.960	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.786	-0.841	21.978	-10.809	-10.809	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.771	0.868	24.795	10.230	10.230	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.844	0.940	24.916	11.430	11.430	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.751	0.872	24.423	11.640	11.640	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.066	0.035	28.189	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.037	-0.042	30.809	0.131	0.131	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.955	0.974	32.233	8.207	8.207	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.004	-0.008	35.290	0.182	0.182	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.013	0.015	35.488	0.147	0.147	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.017	-0.019	36.549	0.110	0.110	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.667	-0.795	30.773	-9.676	-9.676	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.006	-0.015	35.075	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.042	-0.013	36.098	0.109	0.109	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.784	0.859	38.107	7.508	7.508	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.061	-0.033	33.171	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.013	0.017	33.025	0.094	0.094	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.020	-0.022	29.977	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.051	0.017	26.416	0.089	0.089	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.832	0.896	26.196	10.082	10.082	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.855	-0.931	21.678	-11.950	-11.950	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.734	0.842	15.193	16.421	16.421	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.001	0.016	16.143	-0.287	-0.287	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.061	-0.043	12.403	-0.178	-0.178	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.022	0.025	11.323	0.240	0.240	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.857	-0.920	7.810	-30.560	-30.560	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.027	-0.036	7.126	1.042	1.042	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.886	0.938	5.018	24.802	24.802	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	-0.011	7.082	0.316	0.316	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.088	0.047	9.807	1.606	1.606	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.023	-0.004	13.315	0.446	0.446	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.041	-0.031	16.216	1.243	1.243	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.011	-0.011	19.610	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.047	-0.020	22.988	0.491	0.491	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.027	-0.012	24.771	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.682	-0.811	22.411	-11.807	-11.807	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.021	0.027	20.685	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.863	0.938	22.864	9.810	9.810	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.044	-0.014	24.404	0.410	0.410	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.067	0.033	21.905	-0.382	-0.382	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.027	0.010	20.979	-0.484	-0.484	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.009	-0.012	21.270	-0.213	-0.213	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.052	-0.007	18.502	-0.571	-0.571	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.932	0.976	16.745	13.931	13.931	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.025	-0.014	9.912	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.860	0.926	14.087	16.055	16.055	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.060	0.009	10.567	-1.412	-1.412	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.883	-0.929	12.348	-16.586	-16.586	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.042	-0.009	13.523	1.013	1.013	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.792	-0.874	12.192	-18.552	-18.552	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.026	0.029	10.531	0.377	0.377	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.001	-0.011	10.158	-1.958	-1.958	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.090	-0.049	5.579	-5.191	-5.191	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.044	0.023	7.966	1.778	1.778	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.736	-0.842	8.360	-19.957	-19.957	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.045	-0.039	8.190	-0.683	-0.683	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.008	0.004	6.639	0.634	0.634	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.048	-0.036	9.175	0.599	0.599	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.001	-0.007	12.317	0.223	0.223	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.024	0.006	15.566	0.691	0.691	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.034	0.034	19.358	0.081	0.081	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.023	-0.051	21.800	0.365	0.365	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.019	-0.021	25.369	0.204	0.204	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.011	-0.026	26.135	0.254	0.254	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.023	-0.010	29.409	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.005	-0.026	32.354	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	0.010	33.336	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.924	0.962	32.108	8.743	8.743	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.043	0.035	29.372	-0.264	-0.264	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.041	0.025	28.335	-0.308	-0.308	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.011	0.006	28.248	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.029	-0.019	22.134	-0.228	-0.228	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.822	0.887	23.908	10.736	10.736	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.010	0.002	23.477	-0.441	-0.441	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.022	-0.018	23.259	-0.297	-0.297	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.003	0.004	19.101	-0.498	-0.498	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.828	0.905	18.360	11.976	11.976	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.011	0.006	19.001	-0.423	-0.423	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.786	0.864	17.293	12.744	12.744	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.030	0.013	14.507	-0.510	-0.510	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.005	0.016	14.470	-0.836	-0.836	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.854	-0.906	16.239	-13.958	-13.958	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.002	0.007	13.574	0.356	0.356	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.032	0.039	11.670	-1.502	-1.502	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.062	-0.018	9.502	-1.845	-1.845	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.057	0.026	8.023	1.141	1.141	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.011	-0.004	10.934	0.149	0.149	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.012	0.003	13.086	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.005	-0.008	14.845	0.161	0.161	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.007	-0.003	18.464	0.202	0.202	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.031	-0.015	21.328	0.330	0.330	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.858	0.946	25.047	9.060	9.060	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	-0.003	27.974	0.045	0.045	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.037	0.022	30.538	0.117	0.117	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.020	-0.020	34.349	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.803	-0.874	35.234	-8.352	-8.352	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.045	0.011	37.227	0.183	0.183	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.059	-0.020	37.525	0.338	0.338	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.044	-0.023	40.386	0.231	0.231	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.062	-0.017	35.709	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.047	0.016	34.900	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.080	-0.056	30.538	-0.156	-0.156	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.031	0.004	30.347	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.054	0.046	27.080	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.800	-0.887	25.267	-10.525	-10.525	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.027	0.029	21.246	-0.345	-0.345	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.005	-0.010	19.232	0.194	0.194	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.001	0.002	12.570	-0.507	-0.507	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.029	-0.015	14.845	0.649	0.649	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.753	-0.881	12.859	-18.582	-18.582	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.018	0.004	10.187	0.734	0.734	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.058	-0.027	13.442	0.579	0.579	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.030	-0.008	16.636	0.964	0.964	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.006	-0.015	17.801	1.316	1.316	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.053	-0.029	17.291	-0.802	-0.802	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.012	-0.024	11.940	-0.312	-0.312	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.021	-0.020	16.609	0.321	0.321	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.803	-0.890	18.805	-12.281	-12.281	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.023	0.009	21.679	0.338	0.338	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.801	0.862	24.278	9.911	9.911	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.927	-0.949	27.713	-9.184	-9.184	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.012	-0.007	30.167	0.306	0.306	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.843	-0.891	28.882	-9.824	-9.824	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.047	-0.030	24.347	0.359	0.359	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.024	0.015	21.474	-0.292	-0.292	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.001	0.009	18.902	0.236	0.236	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.015	0.017	14.958	-0.391	-0.391	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.003	0.017	12.931	0.151	0.151	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.033	0.008	9.024	-0.764	-0.764	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.025	0.020	6.669	1.253	1.253	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.015	0.004	6.549	-3.328	-3.328	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.008	0.001	6.644	2.779	2.779	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.019	-0.014	4.944	1.641	1.641	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.811	-0.891	6.907	-18.951	-18.951	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.021	-0.008	10.545	1.989	1.989	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.798	0.861	5.816	29.970	29.970	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.012	0.005	10.650	1.034	1.034	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.816	0.897	12.264	19.123	19.123	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.024	-0.018	14.396	1.535	1.535	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.036	0.027	13.894	-0.490	-0.490	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.024	0.009	14.968	0.281	0.281	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.071	-0.034	10.009	-0.287	-0.287	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.050	-0.028	13.944	0.057	0.057	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.917	-0.950	16.460	-13.138	-13.138	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.047	-0.014	17.941	0.473	0.473	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.923	-0.958	18.908	-11.662	-11.662	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.023	-0.014	20.597	-0.514	-0.514	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.063	-0.040	19.759	0.554	0.554	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.006	0.000	22.455	-0.427	-0.427	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.061	-0.029	21.950	0.250	0.250	0.000	0.000	0.000	0.000
265	A	265	GLY	-1	-0.797	-0.878	25.669	-10.086	-10.086	0.000	0.000	0.000	0.000

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