FMO DATABASE

FMODB ID: 2R5NR

Calculation Name: 4TLF-C-Xray547

Preferred Name:

Target Type:

Ligand Name: fe (ii) ion

Ligand 3-letter code: FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4TLF

Chain ID: C

ChEMBL ID:

UniProt ID: Q9I0N5

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2235356.336876
FMO2-HF: Nuclear repulsion	2159061.22903
FMO2-HF: Total energy	-76295.107845
FMO2-MP2: Total energy	-76522.526778

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:ILE)

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

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.
-142.641	-143.741	17.066	-7.935	-8.032	-0.083

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.877

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	ARG	1	0.942	0.949	3.685	44.173	45.949	-0.009	-0.621	-1.145	0.000
194	A	197	LYS	1	0.804	0.881	3.517	28.179	28.453	0.009	-0.043	-0.241	0.000
195	A	198	GLU	-1	-0.901	-0.963	1.937	-123.578	-126.899	17.055	-7.204	-6.530	-0.083
196	A	199	ASN	-1	-0.914	-0.932	3.887	-31.401	-31.230	0.011	-0.067	-0.116	0.000
4	A	7	LEU	0	-0.019	-0.034	5.624	7.381	7.381	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.860	-0.899	7.731	-31.500	-31.500	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.888	0.933	9.318	31.797	31.797	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.007	0.009	11.106	2.209	2.209	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.876	0.927	7.701	30.834	30.834	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.050	-0.021	13.600	0.996	0.996	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.051	0.023	15.604	1.367	1.367	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.053	-0.028	14.935	1.247	1.247	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.025	0.012	17.907	0.967	0.967	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.836	-0.904	19.529	-15.274	-15.274	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.007	0.003	21.214	0.849	0.849	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.037	-0.022	22.333	0.700	0.700	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.005	-0.008	23.505	0.643	0.643	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.031	0.000	25.604	0.552	0.552	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.006	-0.010	25.772	0.605	0.605	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.876	-0.917	27.276	-10.772	-10.772	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.106	-0.066	30.092	0.475	0.475	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.863	0.938	32.267	9.281	9.281	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.031	0.037	30.956	0.312	0.312	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.800	-0.892	34.251	-8.682	-8.682	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.765	-0.867	33.793	-9.238	-9.238	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.045	-0.013	33.612	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.010	-0.005	33.149	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.013	-0.001	28.245	-0.311	-0.311	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.008	-0.007	29.077	-0.451	-0.451	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.015	-0.010	29.004	-0.381	-0.381	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.001	-0.006	28.337	-0.397	-0.397	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.022	0.002	24.972	-0.467	-0.467	0.000	0.000	0.000	0.000
32	A	35	HIS	0	-0.048	-0.017	24.053	-0.742	-0.742	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.038	0.014	23.673	-0.558	-0.558	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.002	0.011	21.034	-0.670	-0.670	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.040	-0.025	18.737	-0.949	-0.949	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.016	-0.003	19.129	-0.759	-0.759	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.872	-0.927	15.125	-20.792	-20.792	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.048	-0.014	13.476	-1.286	-1.286	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.078	-0.049	14.408	-1.539	-1.539	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.026	0.030	15.721	-0.624	-0.624	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.047	-0.045	10.908	-1.165	-1.165	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.808	-0.869	10.121	-26.953	-26.953	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.801	-0.883	6.136	-37.262	-37.262	0.000	0.000	0.000	0.000
44	A	47	TRP	0	0.020	0.003	5.773	-9.445	-9.445	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.017	0.016	7.039	0.629	0.629	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.012	-0.019	6.248	-1.547	-1.547	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.839	-0.937	6.416	-21.657	-21.657	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.917	-0.945	8.322	-19.655	-19.655	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.089	-0.040	10.441	1.736	1.736	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.046	0.020	10.564	0.596	0.596	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.922	0.963	9.200	21.787	21.787	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.006	0.017	14.246	0.534	0.534	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.826	-0.922	18.012	-12.188	-12.188	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.028	-0.016	20.772	0.223	0.223	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.027	0.001	24.129	0.475	0.475	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.824	0.902	24.443	10.530	10.530	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.063	0.052	22.222	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.036	0.004	18.567	0.198	0.198	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.017	-0.019	20.060	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.021	-0.009	15.330	0.400	0.400	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.055	-0.020	16.877	-0.491	-0.491	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.005	-0.008	12.243	-0.665	-0.665	0.000	0.000	0.000	0.000
63	A	66	HIS	0	0.028	0.010	15.243	-0.948	-0.948	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.004	-0.012	17.840	0.624	0.624	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.784	-0.858	21.620	-11.889	-11.889	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.039	0.007	23.616	0.216	0.216	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.886	0.949	25.404	10.010	10.010	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.025	-0.025	26.510	0.318	0.318	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.763	0.846	26.103	11.316	11.316	0.000	0.000	0.000	0.000
70	A	73	PHE	0	0.017	0.006	20.284	0.090	0.090	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.047	-0.027	21.965	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.034	0.016	16.851	0.192	0.192	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.005	-0.013	17.977	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.012	0.011	14.325	0.155	0.155	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.033	-0.027	16.718	0.670	0.670	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.004	0.016	15.254	-0.309	-0.309	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.026	-0.035	18.352	1.082	1.082	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.094	0.027	20.177	-0.505	-0.505	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.030	-0.007	20.921	0.282	0.282	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.017	0.005	23.701	0.339	0.339	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.055	-0.008	23.031	0.018	0.018	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.036	0.012	26.353	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.025	-0.002	27.334	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	87	PRO	0	0.041	0.025	29.623	0.238	0.238	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.060	0.051	32.464	-0.311	-0.311	0.000	0.000	0.000	0.000
86	A	89	HIS	1	0.789	0.886	29.580	10.014	10.014	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.736	-0.831	33.849	-8.650	-8.650	0.000	0.000	0.000	0.000
88	A	91	HIS	1	0.759	0.843	28.938	9.685	9.685	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.784	0.860	32.113	7.994	7.994	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.011	0.009	29.581	0.139	0.139	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.057	0.032	25.754	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.006	-0.024	27.257	-0.233	-0.233	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.026	0.000	24.584	0.343	0.343	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.033	-0.023	22.545	-0.343	-0.343	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.085	0.049	20.369	0.435	0.435	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.060	0.002	19.255	-0.326	-0.326	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.006	0.009	11.603	-0.162	-0.162	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.836	0.879	8.998	24.061	24.061	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.007	0.006	15.960	0.665	0.665	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.029	-0.002	19.222	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.776	-0.842	22.360	-13.042	-13.042	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.011	-0.008	24.720	0.210	0.210	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.025	-0.018	28.391	0.088	0.088	0.000	0.000	0.000	0.000
104	A	107	GLN	0	-0.014	-0.031	30.109	0.159	0.159	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.019	-0.001	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.011	-0.003	35.749	0.269	0.269	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.013	-0.005	38.844	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.015	0.006	40.702	0.023	0.023	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.746	-0.865	44.812	-6.398	-6.398	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.014	-0.020	48.459	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.049	-0.009	50.232	0.124	0.124	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.021	0.004	46.708	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.886	0.967	44.993	6.147	6.147	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.038	0.001	40.455	0.055	0.055	0.000	0.000	0.000	0.000
115	A	118	HIS	1	0.825	0.885	42.624	6.922	6.922	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.038	0.018	39.448	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.010	-0.005	39.789	0.121	0.121	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.027	0.012	39.702	0.075	0.075	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.009	0.008	37.624	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.917	0.973	32.147	9.183	9.183	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.936	0.970	30.906	9.621	9.621	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.772	0.854	25.589	11.592	11.592	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.013	0.019	23.033	0.149	0.149	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.763	-0.887	22.971	-12.820	-12.820	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.059	-0.039	17.699	-0.136	-0.136	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.040	0.031	18.955	0.191	0.191	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.905	-0.932	19.836	-11.662	-11.662	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.013	-0.020	21.974	-0.464	-0.464	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.867	-0.913	24.398	-10.156	-10.156	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.009	-0.011	26.745	-0.358	-0.358	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.060	-0.019	29.080	0.298	0.298	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.038	-0.018	31.463	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.060	-0.028	33.959	0.163	0.163	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.835	0.902	35.873	8.844	8.844	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.012	-0.003	33.066	0.190	0.190	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.017	0.020	36.849	0.050	0.050	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.719	-0.848	33.630	-9.510	-9.510	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.013	-0.008	34.032	-0.242	-0.242	0.000	0.000	0.000	0.000
139	A	142	HIS	0	0.041	0.018	28.233	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.047	-0.018	31.868	0.169	0.169	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.002	0.009	25.558	0.026	0.026	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.009	-0.006	27.211	0.237	0.237	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.023	0.017	21.921	-0.231	-0.231	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.043	-0.022	24.517	0.468	0.468	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.013	-0.009	22.527	0.264	0.264	0.000	0.000	0.000	0.000
146	A	149	SER	0	0.014	-0.005	25.062	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.797	-0.860	23.746	-12.380	-12.380	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.825	0.881	18.992	13.051	13.051	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.008	-0.008	15.891	0.808	0.808	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.016	-0.019	17.863	-0.566	-0.566	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.041	-0.013	13.162	0.199	0.199	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.026	-0.017	17.170	-0.280	-0.280	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.010	0.008	13.965	0.031	0.031	0.000	0.000	0.000	0.000
154	A	157	HIS	1	0.800	0.886	18.005	14.069	14.069	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.029	0.017	20.228	-0.485	-0.485	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.018	0.019	22.591	0.458	0.458	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.047	0.020	25.724	-0.252	-0.252	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.009	-0.009	27.248	0.421	0.421	0.000	0.000	0.000	0.000
159	A	162	ASN	0	0.041	0.052	25.470	-0.784	-0.784	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.014	0.006	24.223	0.388	0.388	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.023	0.021	25.635	0.301	0.301	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.031	-0.029	26.677	0.306	0.306	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.047	-0.010	29.643	0.380	0.380	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.935	0.964	31.709	8.074	8.074	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.845	0.925	28.082	10.294	10.294	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.012	0.010	35.599	0.146	0.146	0.000	0.000	0.000	0.000
167	A	170	VAL	0	-0.064	-0.035	33.378	-0.302	-0.302	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.029	-0.008	36.058	0.191	0.191	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.043	-0.033	38.005	-0.186	-0.186	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.001	-0.002	40.488	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.850	-0.906	41.530	-6.979	-6.979	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.057	-0.023	42.465	0.115	0.115	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.927	-0.979	43.517	-6.603	-6.603	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.881	-0.939	40.676	-7.678	-7.678	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.962	0.978	37.794	7.981	7.981	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.003	-0.009	38.272	-0.213	-0.213	0.000	0.000	0.000	0.000
177	A	180	PHE	0	-0.044	-0.017	29.408	-0.135	-0.135	0.000	0.000	0.000	0.000
178	A	181	ILE	0	0.014	0.004	31.291	0.049	0.049	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.019	-0.003	26.313	0.100	0.100	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.003	0.011	26.563	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	184	TYR	0	-0.008	-0.037	20.917	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.003	-0.014	19.065	0.391	0.391	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.038	-0.008	15.998	0.543	0.543	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.012	-0.005	18.731	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.950	0.963	16.267	14.716	14.716	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.042	0.031	15.434	-0.297	-0.297	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.026	0.022	9.979	-0.202	-0.202	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.022	-0.004	11.093	0.280	0.280	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.016	0.009	9.033	-1.969	-1.969	0.000	0.000	0.000	0.000
190	A	193	TRP	0	0.031	0.012	9.989	-1.257	-1.257	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.852	-0.905	9.518	-23.673	-23.673	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.020	-0.008	8.167	-2.499	-2.499	0.000	0.000	0.000	0.000
193	A	196	SER	0	-0.069	-0.017	8.661	-0.843	-0.843	0.000	0.000	0.000	0.000

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