FMO DATABASE

FMODB ID: VV3M1

Calculation Name: 1XM8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether | acetic acid | fe (iii) ion | zinc ion

Ligand 3-letter code: PEG | ACY | FE | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XM8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SID3

Base Structure: X-ray

Registration Date: 2025-10-03

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3370940.467635
FMO2-HF: Nuclear repulsion	3270789.481294
FMO2-HF: Total energy	-100150.986341
FMO2-MP2: Total energy	-100439.29795

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.
-209.909	-197.275	29.465	-17.387	-24.713	-0.185

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 : 0.730 / q_NPA : 0.863

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	ILE	0	-0.020	-0.004	2.341	1.461	4.024	1.189	-1.153	-2.599	-0.005
4	A	4	GLU	-1	-0.755	-0.819	4.800	-22.806	-22.673	-0.001	-0.019	-0.113	0.000
17	A	17	LEU	0	-0.054	-0.018	2.529	-5.536	-4.479	1.460	-0.434	-2.082	0.000
18	A	18	HIS	0	0.028	-0.002	3.446	3.238	3.914	0.015	-0.137	-0.554	0.000
19	A	19	ASP	-1	-0.787	-0.864	2.595	-75.212	-72.253	2.464	-2.349	-3.074	-0.027
20	A	20	GLU	-1	-0.829	-0.912	1.880	-134.783	-135.179	18.619	-10.695	-7.528	-0.134
21	A	21	ASP	-1	-0.974	-0.965	5.029	-24.127	-24.143	-0.001	-0.004	0.021	0.000
99	A	99	PHE	0	0.023	0.017	2.568	0.933	1.850	2.436	-0.605	-2.749	-0.005
102	A	102	HIS	1	0.790	0.873	3.046	41.739	42.803	0.149	-0.279	-0.934	0.002
121	A	121	PHE	0	0.060	0.021	2.753	-2.896	-1.479	2.130	-0.747	-2.801	-0.009
124	A	124	SER	0	-0.066	-0.044	2.751	-13.232	-11.499	0.984	-0.865	-1.850	-0.007
125	A	125	ARG	1	0.882	0.944	4.582	28.224	28.262	-0.001	-0.015	-0.022	0.000
126	A	126	ALA	0	0.044	0.040	4.104	1.721	1.827	0.000	-0.016	-0.091	0.000
128	A	128	PHE	0	0.010	0.017	3.173	0.487	0.870	0.022	-0.069	-0.337	0.000
5	A	5	LEU	0	-0.015	-0.010	8.244	0.988	0.988	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.018	0.005	10.622	0.565	0.565	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.034	-0.022	13.186	0.526	0.526	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.017	0.002	15.583	0.096	0.096	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	-0.018	18.286	0.350	0.350	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.887	0.960	21.861	10.599	10.599	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.845	-0.927	20.312	-12.376	-12.376	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.002	-0.007	16.902	0.275	0.275	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.091	-0.076	12.270	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.049	0.048	11.994	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.041	-0.066	6.560	-1.188	-1.188	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.024	0.024	7.328	0.243	0.243	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.000	-0.024	7.392	4.297	4.297	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.012	7.828	2.727	2.727	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.026	-0.030	6.497	2.141	2.141	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.001	0.003	6.000	-4.746	-4.746	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.016	-0.006	6.435	2.803	2.803	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.005	0.009	7.832	-1.550	-1.550	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.018	-0.014	6.427	1.273	1.273	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.765	-0.854	9.472	-17.159	-17.159	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.037	0.020	12.823	0.202	0.202	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.029	-0.038	14.874	0.621	0.621	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.889	-0.944	17.870	-12.346	-12.346	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.046	0.018	17.873	-0.798	-0.798	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.883	-0.939	18.379	-13.561	-13.561	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.042	0.020	16.891	-0.520	-0.520	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.033	-0.026	12.905	-1.267	-1.267	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.014	0.009	14.839	-0.971	-0.971	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.893	-0.945	17.229	-14.720	-14.720	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.070	-0.065	11.954	-0.551	-0.551	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.001	0.012	11.466	-1.207	-1.207	0.000	0.000	0.000	0.000
41	A	41	LYS	0	-0.019	0.004	14.324	0.183	0.183	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.809	0.889	11.645	22.316	22.316	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.083	-0.061	11.558	-0.602	-0.602	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.000	0.014	13.309	-0.877	-0.877	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.807	0.900	6.163	34.555	34.555	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.011	0.000	13.183	1.151	1.151	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.013	0.004	10.687	-1.538	-1.538	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.001	0.000	9.968	0.373	0.373	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.018	-0.024	8.524	1.550	1.550	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.033	0.026	10.891	-0.917	-0.917	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.029	-0.011	7.555	0.343	0.343	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.005	-0.006	11.196	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.041	-0.047	11.392	0.697	0.697	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.827	0.925	13.824	14.173	14.173	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.076	0.036	17.668	-0.597	-0.597	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.029	0.000	20.492	-0.252	-0.252	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.097	0.046	20.062	-0.486	-0.486	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.775	-0.885	19.924	-13.227	-13.227	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.719	0.869	14.782	14.137	14.137	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.002	-0.011	16.026	-0.503	-0.503	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.028	0.023	18.574	0.148	0.148	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.005	0.010	18.278	0.336	0.336	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.041	-0.042	16.891	-0.588	-0.588	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.022	-0.018	18.755	-0.139	-0.139	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.872	-0.933	21.744	-12.245	-12.245	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.012	-0.005	15.344	-0.219	-0.219	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.810	0.901	17.984	12.573	12.573	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.990	-0.991	19.229	-11.441	-11.441	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.931	0.959	20.144	13.521	13.521	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.007	-0.013	16.131	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.021	17.471	-0.412	-0.412	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.042	-0.003	14.356	-0.190	-0.190	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.857	0.914	14.308	14.502	14.502	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.028	0.021	13.811	-1.035	-1.035	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.040	-0.019	11.394	0.674	0.674	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.053	0.008	13.661	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.002	-0.002	15.144	0.210	0.210	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.007	-0.012	17.446	0.394	0.394	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.056	-0.016	20.505	0.441	0.441	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.778	-0.893	19.948	-11.341	-11.341	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.964	1.003	21.162	11.229	11.229	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.919	-0.960	22.168	-10.038	-10.038	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.706	0.806	23.068	10.880	10.880	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.013	0.006	17.254	-0.239	-0.239	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.010	0.000	19.886	0.155	0.155	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.065	0.026	20.140	-0.488	-0.488	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.064	-0.019	17.591	-0.289	-0.289	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.816	-0.895	17.796	-13.004	-13.004	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.038	-0.019	15.187	0.553	0.553	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.009	-0.015	16.606	-0.321	-0.321	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.038	-0.011	12.877	0.163	0.163	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.877	0.895	16.867	13.134	13.134	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.760	-0.873	16.694	-14.100	-14.100	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.014	-0.002	16.094	0.441	0.441	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.839	-0.874	15.319	-13.946	-13.946	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.824	0.905	12.504	17.390	17.390	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.022	0.006	7.257	0.358	0.358	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.024	-0.019	9.287	-1.682	-1.682	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.023	0.004	5.935	-2.427	-2.427	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.023	0.024	7.639	-1.651	-1.651	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.793	-0.907	7.043	-18.758	-18.758	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.028	-0.003	5.413	-2.070	-2.070	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.015	0.002	7.806	0.864	0.864	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.005	0.004	10.391	-0.624	-0.624	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.022	-0.003	12.467	0.292	0.292	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.839	-0.932	14.627	-13.142	-13.142	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.048	-0.024	15.579	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.005	0.008	18.137	0.133	0.133	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	-0.008	21.415	0.075	0.075	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.023	0.025	20.447	0.548	0.548	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.008	-0.010	20.971	0.115	0.115	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.904	0.940	22.378	9.322	9.322	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.055	0.012	20.975	0.057	0.057	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.013	0.023	14.615	-0.232	-0.232	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.012	-0.001	13.071	0.195	0.195	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.031	-0.021	11.825	-0.388	-0.388	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.006	-0.004	7.407	0.211	0.211	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.041	0.007	7.235	-1.621	-1.621	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.027	0.018	5.402	-3.140	-3.140	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.018	-0.009	7.069	-0.242	-0.242	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	-0.008	6.223	0.951	0.951	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.001	-0.020	8.512	0.634	0.634	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.040	0.027	11.894	1.138	1.138	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.797	-0.927	13.819	-14.052	-14.052	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.009	-0.001	16.131	0.806	0.806	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.010	-0.009	15.779	0.432	0.432	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	0.003	15.796	-0.814	-0.814	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.021	-0.002	16.976	0.248	0.248	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.042	-0.035	18.503	0.624	0.624	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.063	-0.043	20.870	0.672	0.672	0.000	0.000	0.000	0.000
138	A	138	CYS	0	0.000	0.020	20.460	-0.429	-0.429	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.060	0.036	20.884	0.250	0.250	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.882	0.931	22.069	10.264	10.264	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.022	-0.017	24.935	-0.183	-0.183	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.006	0.005	24.682	0.348	0.348	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.764	-0.847	25.182	-10.181	-10.181	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.001	0.008	25.763	0.144	0.144	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.017	-0.017	26.789	0.043	0.043	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.077	0.026	27.046	-0.306	-0.306	0.000	0.000	0.000	0.000
147	A	147	LYS	1	1.017	1.012	27.231	8.565	8.565	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.039	-0.013	24.531	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.041	0.041	21.383	-0.511	-0.511	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.021	0.000	22.421	-0.435	-0.435	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.021	0.009	23.013	-0.343	-0.343	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.030	-0.021	19.062	-0.543	-0.543	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.003	-0.012	18.215	-0.734	-0.734	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.020	0.002	19.211	-0.474	-0.474	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.778	0.891	16.966	12.895	12.895	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.025	-0.013	13.791	-0.649	-0.649	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.039	-0.045	15.496	-0.525	-0.525	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.042	-0.020	18.180	0.426	0.426	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.053	-0.009	11.625	-0.210	-0.210	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.011	0.005	13.317	0.658	0.658	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.774	-0.887	14.382	-15.690	-15.690	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.897	-0.946	13.345	-22.246	-22.246	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.055	-0.031	9.561	-2.373	-2.373	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.015	-0.010	8.166	1.611	1.611	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.033	-0.025	8.981	-1.239	-1.239	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.043	0.011	6.736	0.061	0.061	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.011	0.022	9.993	0.469	0.469	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.031	0.019	13.141	-0.383	-0.383	0.000	0.000	0.000	0.000
169	A	169	HIS	1	0.766	0.878	14.683	13.812	13.812	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.744	-0.804	17.335	-15.776	-15.776	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.010	0.001	18.842	0.580	0.580	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.027	0.014	18.783	0.752	0.752	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.034	0.012	21.748	0.446	0.446	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.072	-0.046	24.912	0.505	0.505	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.043	-0.030	21.553	0.793	0.793	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.042	0.015	25.277	0.381	0.381	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.930	0.969	26.656	10.201	10.201	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.060	0.050	28.418	0.137	0.137	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.032	0.023	27.182	0.260	0.260	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.008	-0.012	29.330	0.207	0.207	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.061	-0.036	31.783	0.328	0.328	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.021	-0.010	31.070	0.249	0.249	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.790	-0.867	29.804	-9.860	-9.860	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.022	0.018	32.540	-0.245	-0.245	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.017	-0.011	34.573	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.032	-0.019	27.659	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.852	-0.930	30.532	-9.470	-9.470	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.020	0.005	24.716	-0.285	-0.285	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.003	-0.008	26.042	-0.424	-0.424	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.042	-0.033	27.211	-0.216	-0.216	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.017	-0.018	27.083	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.029	-0.040	18.627	-0.355	-0.355	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	-0.001	24.074	-0.305	-0.305	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.003	0.007	26.333	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	HIS	0	0.053	0.028	20.006	0.390	0.390	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	-0.012	21.077	-0.375	-0.375	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.027	-0.016	23.204	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.939	-0.974	25.237	-11.879	-11.879	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.062	-0.024	18.982	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.864	0.923	20.564	13.833	13.833	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.040	0.000	23.687	0.241	0.241	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.899	0.951	23.436	13.213	13.213	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.934	0.956	23.076	10.890	10.890	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.028	0.026	18.730	-0.449	-0.449	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.012	0.013	14.788	0.785	0.785	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.059	-0.060	17.083	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.056	0.008	11.541	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.011	0.002	9.638	-0.396	-0.396	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.008	-0.014	11.867	0.680	0.680	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.014	-0.007	12.957	-1.120	-1.120	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.025	0.018	13.762	1.223	1.223	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.941	0.981	16.158	15.451	15.451	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.007	0.007	18.031	1.107	1.107	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.700	-0.795	17.079	-13.805	-13.805	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.901	0.927	19.758	14.690	14.690	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.038	0.000	22.175	0.645	0.645	0.000	0.000	0.000	0.000
217	A	217	CYS	0	-0.024	0.003	23.073	0.599	0.599	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.007	-0.014	20.216	0.870	0.870	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.028	0.009	23.791	0.109	0.109	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.000	-0.014	23.554	0.274	0.274	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.046	-0.015	19.648	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.805	0.876	24.298	10.787	10.787	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.017	0.009	27.851	0.350	0.350	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.033	0.019	30.196	0.286	0.286	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.029	0.028	31.462	0.378	0.378	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.041	0.004	33.254	0.050	0.050	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.886	-0.914	35.359	-7.874	-7.874	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.030	0.009	29.879	0.115	0.115	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.757	0.858	33.577	8.347	8.347	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.863	0.917	36.488	7.688	7.688	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.028	-0.012	36.292	0.191	0.191	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.001	33.318	0.061	0.061	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.896	0.956	37.849	6.738	6.738	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.004	0.011	34.203	0.099	0.099	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.011	-0.001	38.539	0.026	0.026	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.906	-0.959	38.935	-7.230	-7.230	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.038	-0.026	39.110	-0.125	-0.125	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.031	0.048	36.947	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.819	-0.899	33.448	-8.616	-8.616	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.843	-0.949	27.346	-10.210	-10.210	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.032	-0.019	29.524	-0.254	-0.254	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.920	-0.971	30.500	-7.673	-7.673	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.014	0.008	32.158	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.008	0.009	25.016	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.021	-0.027	29.569	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.039	-0.013	31.516	0.089	0.089	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.020	0.005	28.772	0.039	0.039	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.749	0.856	24.769	10.262	10.262	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.967	0.974	29.586	7.980	7.980	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.031	0.021	33.003	0.065	0.065	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.865	0.953	25.738	10.648	10.648	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.901	-0.946	29.188	-9.811	-9.811	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.988	-0.982	31.642	-7.654	-7.654	0.000	0.000	0.000	0.000
254	A	254	PHE	-1	-0.943	-0.957	32.227	-8.495	-8.495	0.000	0.000	0.000	0.000

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