FMO DATABASE

FMODB ID: LGQV9

Calculation Name: 3SWT-B-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: PEG | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3SWT

Chain ID: B

ChEMBL ID:

UniProt ID: B2HD26

Base Structure: X-ray

Registration Date: 2025-10-04

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3177970.001412
FMO2-HF: Nuclear repulsion	3083440.378031
FMO2-HF: Total energy	-94529.623381
FMO2-MP2: Total energy	-94812.006026

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-101.233	-97.558	0.503	-1.804	-2.372	-0.015

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.908

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	6	THR	0	-0.036	-0.021	2.736	-0.247	2.767	0.497	-1.556	-1.954	-0.014
4	A	7	VAL	0	0.065	0.025	4.901	1.866	1.914	-0.001	-0.008	-0.039	0.000
17	A	20	GLY	0	-0.015	-0.026	4.312	-5.399	-5.351	-0.001	-0.036	-0.011	0.000
18	A	21	VAL	0	-0.019	-0.009	4.231	-8.069	-7.990	-0.001	-0.045	-0.032	0.000
31	A	34	GLN	0	-0.064	-0.040	3.727	-4.317	-3.831	0.009	-0.159	-0.336	-0.001
5	A	8	LYS	1	0.855	0.928	8.511	28.776	28.776	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.891	0.954	11.300	17.187	17.187	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.041	-0.016	14.331	0.334	0.334	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.053	0.030	17.397	0.833	0.833	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.069	-0.033	19.183	-0.553	-0.553	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.879	0.916	20.568	10.543	10.543	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.022	0.004	20.434	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.015	0.026	18.296	0.099	0.099	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.014	0.001	12.649	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.039	-0.032	12.039	1.990	1.990	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.016	-0.008	8.231	-1.576	-1.576	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.799	-0.871	7.989	-27.609	-27.609	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.011	0.008	7.037	3.560	3.560	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.006	-0.001	9.871	-0.440	-0.440	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.051	0.017	12.585	0.993	0.993	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.016	0.003	14.750	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.951	-0.965	13.106	-19.271	-19.271	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.058	-0.021	8.661	-2.112	-2.112	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.848	-0.921	8.614	-31.657	-31.657	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.035	0.001	11.018	-0.538	-0.538	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.042	0.034	7.125	0.274	0.274	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.016	-0.024	7.011	-1.830	-1.830	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.000	-0.001	7.970	0.432	0.432	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.882	-0.940	9.943	-20.764	-20.764	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.038	-0.015	8.452	0.833	0.833	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.819	0.877	11.103	17.675	17.675	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.011	0.004	10.731	1.242	1.242	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.016	0.008	10.660	1.136	1.136	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.021	-0.010	12.700	1.231	1.231	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.020	-0.007	15.885	1.153	1.153	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.894	-0.935	13.227	-18.678	-18.678	0.000	0.000	0.000	0.000
39	A	42	HIS	0	-0.032	-0.033	13.012	1.711	1.711	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.793	0.895	17.260	14.938	14.938	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.038	-0.035	19.126	0.471	0.471	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.028	-0.006	13.386	-0.528	-0.528	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.001	-0.004	14.991	0.863	0.863	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.043	0.017	10.208	-1.595	-1.595	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.818	0.866	13.533	18.200	18.200	0.000	0.000	0.000	0.000
46	A	49	ASN	0	0.004	-0.003	13.519	-0.626	-0.626	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.016	0.013	10.984	-0.460	-0.460	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.027	-0.042	15.346	1.451	1.451	0.000	0.000	0.000	0.000
49	A	52	HIS	0	-0.053	-0.013	13.401	1.420	1.420	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.016	0.012	16.100	0.678	0.678	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.809	-0.888	19.080	-13.283	-13.283	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.789	-0.891	21.659	-12.561	-12.561	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.039	-0.006	22.686	0.257	0.257	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.017	-0.038	17.709	-1.180	-1.180	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.021	-0.010	18.616	-0.576	-0.576	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.014	-0.010	20.108	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.016	-0.020	19.322	-0.436	-0.436	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.019	0.017	13.660	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.015	-0.013	17.277	-0.270	-0.270	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.019	0.007	19.900	0.192	0.192	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.046	-0.012	14.467	0.208	0.208	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.027	-0.014	14.940	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.008	0.008	18.628	0.452	0.452	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.025	0.017	22.404	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.018	-0.020	24.231	0.212	0.212	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.008	0.007	26.855	0.281	0.281	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.002	0.002	30.294	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	71	HIS	-1	-0.977	-0.987	33.049	-8.853	-8.853	0.000	0.000	0.000	0.000
69	A	95	ASN	0	0.051	0.018	35.729	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	96	ARG	1	0.866	0.919	36.022	8.080	8.080	0.000	0.000	0.000	0.000
71	A	97	TRP	0	0.005	0.015	28.925	-0.233	-0.233	0.000	0.000	0.000	0.000
72	A	98	HIS	1	0.820	0.909	32.038	10.151	10.151	0.000	0.000	0.000	0.000
73	A	99	THR	0	0.073	0.045	29.583	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	100	ASP	-1	-0.811	-0.912	29.344	-10.371	-10.371	0.000	0.000	0.000	0.000
75	A	101	VAL	0	0.056	0.005	31.862	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	102	THR	0	0.008	0.000	33.157	0.100	0.100	0.000	0.000	0.000	0.000
77	A	103	PHE	0	0.012	0.013	35.427	0.166	0.166	0.000	0.000	0.000	0.000
78	A	104	ALA	0	-0.004	0.022	36.151	0.257	0.257	0.000	0.000	0.000	0.000
79	A	105	ALA	0	0.041	0.006	36.479	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	106	ASN	0	-0.027	-0.021	32.767	0.107	0.107	0.000	0.000	0.000	0.000
81	A	107	TYR	0	-0.026	0.018	29.640	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	108	PRO	0	0.022	0.000	27.950	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.055	0.028	24.087	0.043	0.043	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.001	0.005	21.509	-0.311	-0.311	0.000	0.000	0.000	0.000
85	A	111	SER	0	-0.033	-0.012	22.942	0.770	0.770	0.000	0.000	0.000	0.000
86	A	112	ILE	0	0.033	0.034	18.906	-0.486	-0.486	0.000	0.000	0.000	0.000
87	A	113	LEU	0	-0.034	-0.018	21.409	0.671	0.671	0.000	0.000	0.000	0.000
88	A	114	ARG	1	0.897	0.945	20.208	13.390	13.390	0.000	0.000	0.000	0.000
89	A	115	ALA	0	0.023	0.008	21.848	0.821	0.821	0.000	0.000	0.000	0.000
90	A	116	VAL	0	-0.055	-0.022	23.173	-0.341	-0.341	0.000	0.000	0.000	0.000
91	A	117	THR	0	-0.048	-0.039	25.901	0.275	0.275	0.000	0.000	0.000	0.000
92	A	118	LEU	0	-0.015	0.003	24.737	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	119	PRO	0	0.035	0.033	29.342	0.156	0.156	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.049	-0.034	30.836	-0.461	-0.461	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.083	-0.071	31.923	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.016	0.023	32.185	0.151	0.151	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.008	-0.002	30.424	-0.340	-0.340	0.000	0.000	0.000	0.000
98	A	124	SER	0	-0.017	0.011	28.060	-0.411	-0.411	0.000	0.000	0.000	0.000
99	A	125	THR	0	-0.079	-0.048	26.179	0.183	0.183	0.000	0.000	0.000	0.000
100	A	126	LEU	0	-0.005	0.012	26.397	-0.377	-0.377	0.000	0.000	0.000	0.000
101	A	127	TRP	0	0.015	0.003	23.916	0.058	0.058	0.000	0.000	0.000	0.000
102	A	128	ALA	0	0.033	0.012	26.106	0.031	0.031	0.000	0.000	0.000	0.000
103	A	129	ASN	0	0.048	0.023	22.547	0.207	0.207	0.000	0.000	0.000	0.000
104	A	130	THR	0	0.025	-0.004	25.580	0.216	0.216	0.000	0.000	0.000	0.000
105	A	131	ALA	0	0.063	0.050	24.628	0.402	0.402	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.038	-0.047	24.089	0.171	0.171	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.017	0.001	26.979	0.333	0.333	0.000	0.000	0.000	0.000
108	A	134	TYR	0	-0.024	-0.040	29.837	0.314	0.314	0.000	0.000	0.000	0.000
109	A	135	ALA	0	0.007	0.004	28.105	0.284	0.284	0.000	0.000	0.000	0.000
110	A	136	GLU	-1	-0.850	-0.915	29.309	-9.933	-9.933	0.000	0.000	0.000	0.000
111	A	137	LEU	0	-0.049	-0.009	31.960	0.336	0.336	0.000	0.000	0.000	0.000
112	A	138	PRO	0	-0.007	-0.006	35.299	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	GLU	-1	-0.770	-0.893	36.513	-8.257	-8.257	0.000	0.000	0.000	0.000
114	A	140	PRO	0	-0.005	-0.007	39.164	0.032	0.032	0.000	0.000	0.000	0.000
115	A	141	LEU	0	-0.014	-0.011	39.168	0.073	0.073	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.841	0.939	33.181	8.778	8.778	0.000	0.000	0.000	0.000
117	A	143	CYS	0	-0.009	-0.013	37.866	0.028	0.028	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.005	0.019	41.082	0.093	0.093	0.000	0.000	0.000	0.000
119	A	145	VAL	0	0.005	-0.014	35.923	0.020	0.020	0.000	0.000	0.000	0.000
120	A	146	GLU	-1	-0.785	-0.878	35.900	-8.507	-8.507	0.000	0.000	0.000	0.000
121	A	147	ASN	0	-0.055	-0.040	38.499	0.068	0.068	0.000	0.000	0.000	0.000
122	A	148	LEU	0	-0.025	0.021	41.062	0.150	0.150	0.000	0.000	0.000	0.000
123	A	149	TRP	0	0.019	0.007	40.336	-0.237	-0.237	0.000	0.000	0.000	0.000
124	A	150	ALA	0	-0.003	0.001	39.918	0.170	0.170	0.000	0.000	0.000	0.000
125	A	151	LEU	0	0.000	0.006	41.530	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	152	HIS	0	0.033	0.030	36.511	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	153	THR	0	-0.057	-0.062	41.218	0.110	0.110	0.000	0.000	0.000	0.000
128	A	154	ASN	0	0.002	0.004	41.203	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	155	ARG	0	0.146	0.111	42.333	-0.756	-0.756	0.000	0.000	0.000	0.000
130	A	181	PRO	1	0.870	0.909	44.569	7.169	7.169	0.000	0.000	0.000	0.000
131	A	182	ASP	-1	-0.775	-0.860	45.225	-6.795	-6.795	0.000	0.000	0.000	0.000
132	A	183	PHE	0	0.019	0.032	40.082	0.073	0.073	0.000	0.000	0.000	0.000
133	A	184	ARG	1	0.861	0.892	43.546	6.574	6.574	0.000	0.000	0.000	0.000
134	A	185	THR	0	0.008	-0.010	38.906	0.072	0.072	0.000	0.000	0.000	0.000
135	A	186	GLU	-1	-0.842	-0.901	41.691	-6.863	-6.863	0.000	0.000	0.000	0.000
136	A	187	HIS	0	0.025	0.026	35.700	-0.147	-0.147	0.000	0.000	0.000	0.000
137	A	188	PRO	0	0.015	0.029	35.879	0.177	0.177	0.000	0.000	0.000	0.000
138	A	189	VAL	0	0.004	-0.015	36.720	-0.204	-0.204	0.000	0.000	0.000	0.000
139	A	190	VAL	0	-0.013	-0.007	32.557	-0.244	-0.244	0.000	0.000	0.000	0.000
140	A	191	ARG	1	0.856	0.934	29.271	10.535	10.535	0.000	0.000	0.000	0.000
141	A	192	VAL	0	0.005	0.001	28.925	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	193	HIS	0	-0.047	-0.032	22.004	0.218	0.218	0.000	0.000	0.000	0.000
143	A	194	PRO	0	-0.033	-0.014	25.116	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	195	GLU	-1	-0.789	-0.865	19.773	-14.734	-14.734	0.000	0.000	0.000	0.000
145	A	196	THR	0	0.014	-0.005	19.622	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	197	GLY	0	-0.005	0.011	22.132	0.086	0.086	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.877	-0.921	21.733	-12.828	-12.828	0.000	0.000	0.000	0.000
148	A	199	ARG	1	0.860	0.932	25.831	9.132	9.132	0.000	0.000	0.000	0.000
149	A	200	THR	0	-0.046	-0.045	26.419	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	201	LEU	0	-0.035	-0.014	29.473	0.321	0.321	0.000	0.000	0.000	0.000
151	A	202	LEU	0	-0.039	-0.010	31.816	-0.301	-0.301	0.000	0.000	0.000	0.000
152	A	203	ALA	0	-0.002	-0.015	34.121	0.316	0.316	0.000	0.000	0.000	0.000
153	A	204	GLY	0	0.026	0.014	35.243	-0.178	-0.178	0.000	0.000	0.000	0.000
154	A	205	ASP	-1	-0.874	-0.957	36.165	-7.833	-7.833	0.000	0.000	0.000	0.000
155	A	206	PHE	0	0.008	0.017	35.067	0.158	0.158	0.000	0.000	0.000	0.000
156	A	207	VAL	0	-0.036	0.005	38.844	0.175	0.175	0.000	0.000	0.000	0.000
157	A	208	ARG	1	0.775	0.871	41.373	7.518	7.518	0.000	0.000	0.000	0.000
158	A	209	GLY	0	0.028	0.012	44.633	0.170	0.170	0.000	0.000	0.000	0.000
159	A	210	PHE	0	-0.022	-0.019	40.730	-0.190	-0.190	0.000	0.000	0.000	0.000
160	A	211	VAL	0	-0.009	-0.013	45.044	0.169	0.169	0.000	0.000	0.000	0.000
161	A	212	GLY	0	-0.011	-0.006	47.424	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.023	0.008	46.780	0.060	0.060	0.000	0.000	0.000	0.000
163	A	214	ASP	-1	-0.826	-0.894	50.566	-5.966	-5.966	0.000	0.000	0.000	0.000
164	A	215	SER	0	0.030	-0.011	50.150	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	216	GLN	0	-0.014	0.012	49.639	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	217	GLU	-1	-0.848	-0.924	49.556	-6.234	-6.234	0.000	0.000	0.000	0.000
167	A	218	SER	0	-0.028	-0.030	46.318	-0.213	-0.213	0.000	0.000	0.000	0.000
168	A	219	SER	0	-0.036	-0.033	45.122	-0.201	-0.201	0.000	0.000	0.000	0.000
169	A	220	ALA	0	-0.021	-0.008	44.985	-0.155	-0.155	0.000	0.000	0.000	0.000
170	A	221	LEU	0	0.004	-0.005	43.300	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	222	PHE	0	-0.011	0.006	39.063	-0.256	-0.256	0.000	0.000	0.000	0.000
172	A	223	GLU	-1	-0.876	-0.953	39.941	-7.883	-7.883	0.000	0.000	0.000	0.000
173	A	224	LEU	0	-0.106	-0.045	39.690	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	225	LEU	0	0.012	0.002	37.137	-0.207	-0.207	0.000	0.000	0.000	0.000
175	A	226	GLN	0	0.030	0.009	34.919	-0.351	-0.351	0.000	0.000	0.000	0.000
176	A	227	ARG	1	0.954	1.002	35.065	7.376	7.376	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.878	0.938	34.424	8.390	8.390	0.000	0.000	0.000	0.000
178	A	229	ILE	0	-0.003	0.001	30.443	-0.307	-0.307	0.000	0.000	0.000	0.000
179	A	230	THR	0	-0.071	-0.057	30.267	-0.345	-0.345	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.001	-0.001	31.668	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	232	PRO	0	0.034	0.012	29.628	-0.339	-0.339	0.000	0.000	0.000	0.000
182	A	233	GLU	-1	-0.869	-0.912	27.692	-10.164	-10.164	0.000	0.000	0.000	0.000
183	A	234	ASN	0	-0.058	-0.035	26.415	-0.626	-0.626	0.000	0.000	0.000	0.000
184	A	235	THR	0	-0.071	-0.042	26.159	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	236	ILE	0	0.029	0.013	20.181	-0.262	-0.262	0.000	0.000	0.000	0.000
186	A	237	ARG	1	0.868	0.915	24.377	10.412	10.412	0.000	0.000	0.000	0.000
187	A	238	TRP	0	-0.045	-0.019	17.246	-0.286	-0.286	0.000	0.000	0.000	0.000
188	A	239	ASN	0	0.004	-0.013	23.384	0.911	0.911	0.000	0.000	0.000	0.000
189	A	240	TRP	0	-0.034	-0.034	21.658	-0.743	-0.743	0.000	0.000	0.000	0.000
190	A	241	GLU	-1	-0.850	-0.913	20.846	-14.694	-14.694	0.000	0.000	0.000	0.000
191	A	242	SER	0	-0.002	-0.016	21.713	0.070	0.070	0.000	0.000	0.000	0.000
192	A	243	GLY	0	0.031	0.016	18.516	-0.638	-0.638	0.000	0.000	0.000	0.000
193	A	244	ASP	-1	-0.726	-0.816	17.313	-17.794	-17.794	0.000	0.000	0.000	0.000
194	A	245	VAL	0	-0.023	-0.021	16.357	0.982	0.982	0.000	0.000	0.000	0.000
195	A	246	ALA	0	-0.002	0.011	17.276	-0.957	-0.957	0.000	0.000	0.000	0.000
196	A	247	ILE	0	0.005	-0.004	15.851	0.490	0.490	0.000	0.000	0.000	0.000
197	A	248	TRP	0	0.007	0.007	19.075	-0.456	-0.456	0.000	0.000	0.000	0.000
198	A	249	ASP	-1	-0.691	-0.810	20.755	-13.171	-13.171	0.000	0.000	0.000	0.000
199	A	250	ASN	0	-0.071	-0.025	22.463	0.395	0.395	0.000	0.000	0.000	0.000
200	A	251	ARG	1	0.802	0.862	21.499	13.635	13.635	0.000	0.000	0.000	0.000
201	A	252	ALA	0	-0.006	0.007	23.584	0.295	0.295	0.000	0.000	0.000	0.000
202	A	253	THR	0	-0.022	-0.021	23.463	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	254	GLN	0	0.003	0.020	26.571	0.474	0.474	0.000	0.000	0.000	0.000
204	A	255	HIS	0	-0.034	-0.039	27.166	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	256	ARG	1	0.870	0.927	29.056	9.507	9.507	0.000	0.000	0.000	0.000
206	A	257	ALA	0	0.036	0.028	30.358	-0.309	-0.309	0.000	0.000	0.000	0.000
207	A	258	ILE	0	-0.033	-0.039	30.196	0.279	0.279	0.000	0.000	0.000	0.000
208	A	259	ASP	-1	-0.905	-0.939	33.502	-8.464	-8.464	0.000	0.000	0.000	0.000
209	A	260	ASP	-1	-0.769	-0.892	32.982	-9.743	-9.743	0.000	0.000	0.000	0.000
210	A	261	TYR	0	0.010	-0.002	34.191	-0.241	-0.241	0.000	0.000	0.000	0.000
211	A	262	ASP	-1	-0.825	-0.877	36.370	-8.116	-8.116	0.000	0.000	0.000	0.000
212	A	263	ASP	-1	-0.921	-0.951	39.056	-7.797	-7.797	0.000	0.000	0.000	0.000
213	A	264	GLN	0	-0.050	-0.023	35.731	-0.137	-0.137	0.000	0.000	0.000	0.000
214	A	265	HIS	0	-0.004	-0.014	33.295	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	266	ARG	1	0.880	0.952	28.759	10.554	10.554	0.000	0.000	0.000	0.000
216	A	267	LEU	0	-0.055	-0.015	29.299	0.206	0.206	0.000	0.000	0.000	0.000
217	A	268	LEU	0	0.052	0.020	24.872	-0.383	-0.383	0.000	0.000	0.000	0.000
218	A	269	HIS	1	0.816	0.888	25.395	11.901	11.901	0.000	0.000	0.000	0.000
219	A	270	ARG	1	0.922	0.979	24.700	10.297	10.297	0.000	0.000	0.000	0.000
220	A	271	VAL	0	0.025	0.027	23.218	0.412	0.412	0.000	0.000	0.000	0.000
221	A	272	THR	0	-0.013	-0.022	24.635	-0.345	-0.345	0.000	0.000	0.000	0.000
222	A	273	LEU	0	0.010	0.011	21.266	0.182	0.182	0.000	0.000	0.000	0.000
223	A	274	MET	0	0.011	0.008	25.859	0.296	0.296	0.000	0.000	0.000	0.000
224	A	275	GLY	0	0.016	0.007	26.572	-0.493	-0.493	0.000	0.000	0.000	0.000
225	A	276	ASP	-1	-0.865	-0.928	28.326	-10.398	-10.398	0.000	0.000	0.000	0.000
226	A	277	VAL	0	-0.009	-0.015	30.626	0.021	0.021	0.000	0.000	0.000	0.000
227	A	278	PRO	0	0.000	0.015	32.274	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	279	VAL	0	0.025	0.015	32.441	0.265	0.265	0.000	0.000	0.000	0.000
229	A	280	ASP	-1	-0.703	-0.840	33.489	-8.158	-8.158	0.000	0.000	0.000	0.000
230	A	281	VAL	0	-0.042	-0.038	33.659	-0.141	-0.141	0.000	0.000	0.000	0.000
231	A	282	HIS	0	-0.058	-0.015	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	283	GLY	0	-0.014	0.001	36.157	0.115	0.115	0.000	0.000	0.000	0.000
233	A	284	GLN	0	-0.110	-0.061	37.217	0.172	0.172	0.000	0.000	0.000	0.000
234	A	285	ARG	1	0.835	0.895	33.195	8.651	8.651	0.000	0.000	0.000	0.000
235	A	286	SER	0	0.002	-0.026	36.736	0.165	0.165	0.000	0.000	0.000	0.000
236	A	287	ARG	1	0.853	0.919	38.929	6.723	6.723	0.000	0.000	0.000	0.000
237	A	288	VAL	0	0.002	0.001	41.095	0.001	0.001	0.000	0.000	0.000	0.000
238	A	289	ILE	0	-0.074	-0.030	43.269	0.180	0.180	0.000	0.000	0.000	0.000
239	A	290	SER	0	-0.052	-0.045	45.326	0.240	0.240	0.000	0.000	0.000	0.000
240	A	291	GLY	0	0.018	0.022	43.860	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	292	ALA	0	-0.021	-0.016	42.265	0.122	0.122	0.000	0.000	0.000	0.000
242	A	293	PRO	0	-0.009	-0.018	37.338	-0.097	-0.097	0.000	0.000	0.000	0.000
243	A	294	LEU	0	-0.006	0.006	33.262	0.141	0.141	0.000	0.000	0.000	0.000
244	A	295	ALA	0	0.009	0.003	35.383	-0.082	-0.082	0.000	0.000	0.000	0.000
245	A	296	LEU	0	-0.015	-0.026	29.705	-0.173	-0.173	0.000	0.000	0.000	0.000
246	A	297	ALA	-1	-0.935	-0.948	32.465	-9.399	-9.399	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)