FMO DATABASE

FMODB ID: JV1V9

Calculation Name: 5CFE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether | calcium ion

Ligand 3-letter code: PEG | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CFE

Chain ID: A

ChEMBL ID:

UniProt ID: P37454

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3644245.886202
FMO2-HF: Nuclear repulsion	3541324.949287
FMO2-HF: Total energy	-102920.936916
FMO2-MP2: Total energy	-103220.967655

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.
-458.495	-445.826	24.952	-15.611	-22.012	-0.152

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 : 0.769 / q_NPA : 0.888

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	LEU	0	-0.012	-0.010	2.248	2.804	4.719	3.420	-1.346	-3.989	0.001
30	A	30	ASP	-1	-0.808	-0.886	2.251	-72.253	-69.235	5.709	-4.336	-4.392	-0.048
31	A	31	ILE	0	-0.014	-0.014	3.453	4.317	5.162	0.345	-0.190	-1.000	0.001
97	A	97	PHE	0	0.028	0.010	4.354	-0.209	0.031	-0.001	-0.017	-0.222	0.000
100	A	100	VAL	0	0.024	0.021	2.609	-0.339	0.084	0.525	-0.180	-0.768	-0.001
102	A	102	VAL	0	0.017	0.006	2.625	-2.023	-1.510	0.301	-0.143	-0.671	0.000
141	A	141	ILE	0	0.018	0.013	2.566	-0.865	-0.693	0.901	-0.148	-0.925	0.000
249	A	249	ILE	0	-0.010	0.004	4.370	-7.509	-7.326	-0.001	-0.061	-0.121	0.000
250	A	250	ILE	0	0.026	0.001	2.860	8.177	10.098	0.322	-0.759	-1.484	-0.003
251	A	251	ASN	0	-0.082	-0.052	1.792	-53.937	-55.340	10.249	-5.232	-3.615	-0.062
252	A	252	ILE	-1	-0.891	-0.940	2.369	-69.084	-64.242	3.182	-3.199	-4.825	-0.040
4	A	4	ILE	0	0.033	0.019	5.405	1.985	1.985	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.016	0.002	9.152	1.111	1.111	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.019	-0.022	12.230	0.693	0.693	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.019	-0.014	15.838	0.562	0.562	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.044	0.020	18.203	0.333	0.333	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.043	-0.028	20.811	0.882	0.882	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.019	-0.010	23.589	0.644	0.644	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.053	0.015	19.485	0.097	0.097	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.888	0.936	22.699	10.245	10.245	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.071	-0.026	25.795	0.332	0.332	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.028	0.023	20.431	0.287	0.287	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.060	0.029	21.998	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.871	0.956	24.083	9.635	9.635	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.766	0.874	25.985	11.493	11.493	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.041	0.007	18.584	0.115	0.115	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.837	-0.912	21.959	-13.073	-13.073	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.054	0.002	15.178	-0.455	-0.455	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.009	0.001	17.438	-0.780	-0.780	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.095	-0.057	17.922	-0.428	-0.428	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.038	0.005	13.799	-0.684	-0.684	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.009	-0.012	12.433	-1.072	-1.072	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.832	0.921	12.666	13.835	13.835	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.942	-0.942	14.421	-16.096	-16.096	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.837	-0.912	10.653	-24.414	-24.414	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.872	-0.907	9.455	-30.133	-30.133	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.004	0.012	6.239	-2.981	-2.981	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.014	0.010	5.982	-0.883	-0.883	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.041	-0.009	9.325	1.342	1.342	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.016	-0.005	11.642	0.606	0.606	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.008	-0.024	13.904	0.848	0.848	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.822	-0.895	18.159	-11.378	-11.378	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.059	0.034	19.153	0.483	0.483	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.771	0.912	21.961	11.306	11.306	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.019	-0.002	21.888	0.523	0.523	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.089	-0.058	25.524	0.279	0.279	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.755	-0.884	26.411	-9.856	-9.856	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.015	0.014	25.097	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.116	-0.075	27.176	0.304	0.304	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.067	-0.042	23.431	0.240	0.240	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.902	-0.938	23.891	-11.992	-11.992	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.001	-0.028	17.877	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.036	-0.004	19.406	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.018	0.010	15.570	0.449	0.449	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.848	-0.933	17.002	-14.855	-14.855	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.927	-0.977	12.234	-19.730	-19.730	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.089	-0.059	8.277	-0.456	-0.456	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.004	0.018	11.875	2.058	2.058	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.022	-0.022	12.533	-0.980	-0.980	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.011	0.013	11.397	0.667	0.667	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.018	-0.001	15.427	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.007	-0.012	17.773	0.754	0.754	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.017	-0.009	19.487	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.017	0.005	23.073	0.090	0.090	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.037	0.018	25.552	0.156	0.156	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.835	0.946	28.764	9.546	9.546	0.000	0.000	0.000	0.000
61	A	61	LYS	1	1.027	1.003	28.879	8.049	8.049	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.038	-0.028	29.306	0.177	0.177	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.108	-0.104	27.783	0.082	0.082	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.003	-0.014	23.345	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.029	21.384	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.030	-0.039	15.892	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.003	-0.014	15.673	0.633	0.633	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	0.001	9.002	-0.598	-0.598	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.002	0.012	11.111	1.360	1.360	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.002	-0.033	7.395	-2.896	-2.896	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.870	0.930	6.781	31.773	31.773	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.058	-0.014	6.483	2.919	2.919	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.921	-0.949	8.724	-17.091	-17.091	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.050	-0.015	8.577	-1.101	-1.101	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	-0.023	9.880	1.424	1.424	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.067	-0.047	11.461	2.087	2.087	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.002	-0.002	11.461	-1.220	-1.220	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.015	0.003	13.041	0.988	0.988	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.013	-0.015	14.682	-0.742	-0.742	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.038	-0.017	17.433	0.592	0.592	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.046	-0.038	17.427	-0.561	-0.561	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.009	0.007	19.413	0.089	0.089	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.026	-0.026	22.516	0.474	0.474	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.920	-0.956	25.165	-8.862	-8.862	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.903	-0.964	27.332	-9.554	-9.554	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.009	0.005	22.839	-0.213	-0.213	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.745	-0.852	21.672	-12.212	-12.212	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.060	-0.029	23.706	0.124	0.124	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.788	-0.867	24.483	-10.183	-10.183	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.068	0.049	21.381	-0.191	-0.191	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.788	0.876	19.601	11.278	11.278	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.055	0.039	14.562	-0.442	-0.442	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.010	0.017	12.189	0.670	0.670	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.015	0.016	10.178	-0.984	-0.984	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.014	7.320	1.125	1.125	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.820	-0.877	7.659	-19.146	-19.146	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.902	-0.945	7.220	-22.934	-22.934	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.041	-0.047	6.260	3.771	3.771	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.018	0.000	5.829	1.091	1.091	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.009	0.007	5.730	1.898	1.898	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.045	-0.024	9.349	-0.469	-0.469	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.019	-0.009	11.807	1.038	1.038	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.048	-0.033	15.300	0.119	0.119	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.028	0.034	18.666	0.584	0.584	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.047	-0.008	20.854	0.280	0.280	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.018	-0.002	24.612	0.483	0.483	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.003	-0.049	26.916	0.243	0.243	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.891	0.952	29.380	9.835	9.835	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.854	0.905	32.302	7.758	7.758	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.017	-0.026	35.059	0.174	0.174	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.017	0.028	31.620	0.120	0.120	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.830	-0.891	34.128	-7.648	-7.648	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.884	0.932	31.556	8.319	8.319	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.035	0.023	29.495	-0.277	-0.277	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.895	-0.940	30.513	-8.503	-8.503	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.065	-0.048	26.351	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.744	0.868	22.761	11.500	11.500	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.010	-0.006	25.939	-0.384	-0.384	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.049	0.017	26.531	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.009	-0.003	19.101	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.847	-0.922	21.124	-13.102	-13.102	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.984	-0.976	21.785	-10.280	-10.280	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.007	-0.006	22.755	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.002	-0.006	15.992	-0.360	-0.360	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	0.001	17.872	-0.627	-0.627	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.022	-0.006	18.731	-0.197	-0.197	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.015	-0.007	13.813	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.008	-0.014	13.256	-0.582	-0.582	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.011	0.008	14.508	-0.679	-0.679	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.958	-0.982	17.023	-12.387	-12.387	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.093	-0.037	11.223	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.798	-0.889	12.428	-19.315	-19.315	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.091	-0.034	13.458	0.105	0.105	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.841	0.929	13.737	15.126	15.126	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.789	0.871	9.222	20.640	20.640	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.028	0.043	7.875	0.675	0.675	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.007	-0.014	7.699	-1.497	-1.497	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.009	0.006	6.734	1.122	1.122	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.009	-0.006	9.051	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.042	0.025	11.100	0.756	0.756	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.817	-0.900	14.530	-13.245	-13.245	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.030	0.006	15.169	0.417	0.417	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.026	-0.018	19.190	1.028	1.028	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	0.000	20.846	0.641	0.641	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.030	0.048	21.741	-0.594	-0.594	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.006	0.011	21.542	0.222	0.222	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.036	0.005	23.447	0.392	0.392	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.954	-1.006	25.863	-9.386	-9.386	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.027	0.018	24.083	0.264	0.264	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.730	-0.824	22.396	-14.081	-14.081	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.033	-0.019	24.673	-0.178	-0.178	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.921	0.989	27.401	10.358	10.358	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.065	-0.044	30.270	0.451	0.451	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.098	0.071	30.516	0.232	0.232	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.963	0.962	32.141	8.648	8.648	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.063	-0.022	35.362	0.227	0.227	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.020	-0.014	31.720	0.159	0.159	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.859	0.918	32.780	8.744	8.744	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.028	-0.008	34.102	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.046	-0.034	32.763	0.331	0.331	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	-0.006	29.227	-0.153	-0.153	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.014	26.062	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.044	-0.044	26.392	-0.198	-0.198	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.017	-0.027	28.908	0.277	0.277	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.796	-0.894	29.162	-9.315	-9.315	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.016	0.000	29.333	-0.227	-0.227	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.716	-0.795	25.644	-10.559	-10.559	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.857	0.937	24.664	10.026	10.026	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.860	-0.930	24.712	-10.900	-10.900	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.019	-0.016	24.039	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.032	0.008	16.564	-0.311	-0.311	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.001	0.006	20.584	-0.645	-0.645	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.923	0.963	21.973	10.424	10.424	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.001	0.008	13.645	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.013	-0.006	16.425	-0.537	-0.537	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.940	-0.981	18.531	-11.789	-11.789	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.070	-0.022	18.914	0.228	0.228	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.003	0.010	17.184	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.035	-0.020	12.271	-1.140	-1.140	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.012	0.002	12.712	1.030	1.030	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.778	-0.875	12.547	-18.929	-18.929	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.004	-0.026	10.193	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.020	0.002	12.260	0.110	0.110	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.744	0.844	14.732	14.989	14.989	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.010	0.009	12.864	1.955	1.955	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.003	0.014	12.327	0.495	0.495	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.053	-0.026	15.050	1.857	1.857	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.007	0.015	18.965	0.561	0.561	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.925	-0.976	21.204	-12.429	-12.429	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.062	-0.015	20.355	0.580	0.580	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.899	-0.954	23.307	-10.893	-10.893	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.078	-0.043	25.247	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.025	0.027	20.215	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.065	-0.028	21.390	0.053	0.053	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.079	-0.006	18.658	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.045	-0.020	20.419	0.295	0.295	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.019	-0.014	21.661	0.595	0.595	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.024	0.001	27.179	0.161	0.161	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.048	0.003	26.790	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.902	0.968	31.229	8.855	8.855	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.060	0.014	33.999	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.013	0.007	34.749	0.186	0.186	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.083	-0.037	32.187	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.919	0.952	22.302	12.898	12.898	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.866	-0.925	29.149	-9.996	-9.996	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.844	0.914	31.470	8.640	8.640	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.025	0.022	25.991	0.023	0.023	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.088	-0.055	29.223	0.075	0.075	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.029	0.011	26.331	0.137	0.137	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.044	-0.040	25.226	0.416	0.416	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.800	0.876	17.333	15.668	15.668	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.024	-0.010	20.775	0.240	0.240	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.791	-0.841	16.421	-15.161	-15.161	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.043	-0.037	14.119	-0.153	-0.153	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.053	0.026	6.786	-0.587	-0.587	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.042	-0.003	10.536	0.503	0.503	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.011	0.010	6.863	-1.257	-1.257	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.074	0.003	9.388	1.259	1.259	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.906	-0.947	10.876	-19.275	-19.275	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.008	-0.004	11.963	-0.982	-0.982	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.008	-0.009	5.632	-1.272	-1.272	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.794	0.899	9.164	16.269	16.269	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.870	-0.954	11.655	-21.377	-21.377	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.076	-0.030	6.793	2.611	2.611	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.058	-0.018	6.506	-7.022	-7.022	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.894	-0.924	5.646	-34.313	-34.313	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.876	-0.961	8.219	-22.035	-22.035	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.003	0.003	8.935	-3.466	-3.466	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.035	-0.007	11.238	2.577	2.577	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.007	-0.017	13.469	-0.118	-0.118	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.027	0.015	13.983	1.042	1.042	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.022	-0.023	17.036	0.775	0.775	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.945	-0.956	19.472	-15.117	-15.117	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.033	0.026	16.896	0.704	0.704	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.037	-0.012	20.301	0.328	0.328	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.052	0.012	22.001	-0.314	-0.314	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.078	-0.044	21.543	0.672	0.672	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.832	-0.908	23.636	-11.659	-11.659	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.840	0.893	20.131	13.822	13.822	0.000	0.000	0.000	0.000
244	A	244	CYS	0	-0.071	-0.002	17.902	0.562	0.562	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.000	0.003	13.992	0.092	0.092	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.010	0.005	12.482	0.724	0.724	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.816	-0.912	9.615	-27.461	-27.461	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.011	-0.002	5.410	2.334	2.334	0.000	0.000	0.000	0.000

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