FMO DATABASE

FMODB ID: G8V61

Calculation Name: 1AFR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: fe (ii) ion

Ligand 3-letter code: FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AFR

Chain ID: A

ChEMBL ID:

UniProt ID: P22337

Base Structure: X-ray

Registration Date: 2025-09-02

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5748270.665219
FMO2-HF: Nuclear repulsion	5608269.486364
FMO2-HF: Total energy	-140001.178855
FMO2-MP2: Total energy	-140407.663207

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:19:MET)

Summations of interaction energy for fragment #1(A:19: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.
-135.844	-130.502	8.507	-6.45	-7.398	-0.075

Interaction energy analysis for fragmet #1(A:19:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.757 / q_NPA : 0.867

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	21	PRO	0	0.010	0.019	3.849	0.648	2.040	-0.005	-0.462	-0.925	0.001
4	A	22	ARG	1	0.978	0.982	5.169	36.786	36.877	-0.001	-0.006	-0.084	0.000
153	A	171	TYR	0	-0.046	-0.035	4.751	-3.800	-3.708	-0.001	-0.015	-0.076	0.000
253	A	271	TYR	0	0.010	0.005	1.893	-29.012	-27.635	8.294	-4.804	-4.868	-0.063
255	A	273	GLY	0	-0.036	-0.031	4.262	3.119	3.185	-0.001	-0.008	-0.057	0.000
256	A	274	ARG	1	0.724	0.838	5.287	25.518	25.612	-0.001	-0.001	-0.091	0.000
258	A	276	ASP	-1	-0.883	-0.955	2.871	-70.533	-68.303	0.222	-1.154	-1.297	-0.013
5	A	23	GLU	-1	-0.727	-0.850	7.753	-21.763	-21.763	0.000	0.000	0.000	0.000
6	A	24	VAL	0	-0.047	-0.020	8.370	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	25	HIS	0	-0.013	-0.014	10.745	2.226	2.226	0.000	0.000	0.000	0.000
8	A	26	VAL	0	-0.005	0.002	13.988	-0.579	-0.579	0.000	0.000	0.000	0.000
9	A	27	GLN	0	0.013	0.004	16.509	0.817	0.817	0.000	0.000	0.000	0.000
10	A	28	VAL	0	0.000	0.006	18.120	0.582	0.582	0.000	0.000	0.000	0.000
11	A	29	THR	0	-0.014	-0.018	21.764	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	30	HIS	1	0.808	0.880	24.501	11.457	11.457	0.000	0.000	0.000	0.000
13	A	31	SER	0	-0.002	-0.006	26.891	0.391	0.391	0.000	0.000	0.000	0.000
14	A	32	MET	0	-0.051	-0.013	28.808	0.265	0.265	0.000	0.000	0.000	0.000
15	A	33	PRO	0	0.017	0.000	32.020	0.011	0.011	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.055	0.018	34.178	0.110	0.110	0.000	0.000	0.000	0.000
17	A	35	GLN	0	0.037	0.015	36.233	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	36	LYS	1	0.867	0.920	36.520	8.470	8.470	0.000	0.000	0.000	0.000
19	A	37	ILE	0	0.018	0.010	34.531	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	38	GLU	-1	-0.880	-0.946	37.707	-7.699	-7.699	0.000	0.000	0.000	0.000
21	A	39	ILE	0	-0.030	0.010	39.551	0.151	0.151	0.000	0.000	0.000	0.000
22	A	40	PHE	0	0.026	-0.004	35.529	0.014	0.014	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.907	0.957	36.074	8.789	8.789	0.000	0.000	0.000	0.000
24	A	42	SER	0	-0.011	-0.019	41.221	0.182	0.182	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.048	-0.016	40.286	0.141	0.141	0.000	0.000	0.000	0.000
26	A	44	ASP	-1	-0.843	-0.891	40.651	-8.025	-8.025	0.000	0.000	0.000	0.000
27	A	45	ASN	0	0.058	-0.003	42.347	0.001	0.001	0.000	0.000	0.000	0.000
28	A	46	TRP	0	-0.006	0.003	39.714	0.008	0.008	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.034	0.002	39.500	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	48	GLU	-1	-0.897	-0.951	41.532	-7.202	-7.202	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.940	-0.965	43.570	-6.684	-6.684	0.000	0.000	0.000	0.000
32	A	50	ASN	0	-0.120	-0.065	43.210	0.082	0.082	0.000	0.000	0.000	0.000
33	A	51	ILE	0	-0.072	-0.029	37.179	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.012	0.001	38.439	-0.187	-0.187	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.003	0.016	40.502	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	54	HIS	0	-0.039	-0.016	38.498	0.117	0.117	0.000	0.000	0.000	0.000
37	A	55	LEU	0	0.011	0.023	35.309	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.861	0.922	37.468	8.229	8.229	0.000	0.000	0.000	0.000
39	A	57	PRO	0	0.026	0.009	38.501	-0.119	-0.119	0.000	0.000	0.000	0.000
40	A	58	VAL	0	0.086	0.026	37.324	0.016	0.016	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.893	-0.945	39.431	-7.647	-7.647	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.858	0.930	41.648	7.123	7.123	0.000	0.000	0.000	0.000
43	A	61	CYS	0	-0.081	-0.013	36.541	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	62	TRP	0	0.020	0.027	30.519	0.158	0.158	0.000	0.000	0.000	0.000
45	A	63	GLN	0	0.053	0.005	34.323	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.015	-0.006	30.317	0.105	0.105	0.000	0.000	0.000	0.000
47	A	65	GLN	0	-0.047	-0.032	32.416	-0.202	-0.202	0.000	0.000	0.000	0.000
48	A	66	ASP	-1	-0.841	-0.905	35.063	-8.388	-8.388	0.000	0.000	0.000	0.000
49	A	67	PHE	0	-0.046	-0.028	33.815	0.168	0.168	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.053	-0.022	30.326	-0.266	-0.266	0.000	0.000	0.000	0.000
51	A	69	PRO	0	-0.034	-0.018	33.545	0.227	0.227	0.000	0.000	0.000	0.000
52	A	70	ASP	-1	-0.801	-0.897	35.807	-8.192	-8.192	0.000	0.000	0.000	0.000
53	A	71	PRO	0	-0.046	-0.028	35.499	0.147	0.147	0.000	0.000	0.000	0.000
54	A	72	ALA	0	-0.044	-0.021	37.935	0.096	0.096	0.000	0.000	0.000	0.000
55	A	73	SER	0	-0.026	0.000	41.174	0.257	0.257	0.000	0.000	0.000	0.000
56	A	74	ASP	-1	-0.886	-0.950	42.276	-7.033	-7.033	0.000	0.000	0.000	0.000
57	A	75	GLY	0	-0.017	-0.009	43.283	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	76	PHE	0	-0.023	-0.001	33.937	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	77	ASP	-1	-0.847	-0.938	38.235	-8.384	-8.384	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-1.000	-1.007	38.686	-7.452	-7.452	0.000	0.000	0.000	0.000
61	A	79	GLN	0	0.019	0.012	38.212	-0.305	-0.305	0.000	0.000	0.000	0.000
62	A	80	VAL	0	0.000	-0.003	33.100	-0.254	-0.254	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.887	0.957	34.607	7.639	7.639	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.797	-0.898	36.221	-8.154	-8.154	0.000	0.000	0.000	0.000
65	A	83	LEU	0	-0.065	-0.015	30.580	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.899	0.933	28.699	10.388	10.388	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.997	-0.991	32.995	-8.361	-8.361	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.902	0.939	34.744	8.589	8.589	0.000	0.000	0.000	0.000
69	A	87	ALA	0	0.005	0.003	29.418	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	88	LYS	1	0.882	0.931	29.909	9.157	9.157	0.000	0.000	0.000	0.000
71	A	89	GLU	-1	-0.929	-0.950	31.828	-8.734	-8.734	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.027	0.012	28.204	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	91	PRO	0	0.033	0.026	28.020	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.710	-0.847	23.099	-13.418	-13.418	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.836	-0.910	23.005	-13.166	-13.166	0.000	0.000	0.000	0.000
76	A	94	TYR	0	0.011	-0.013	23.308	-0.513	-0.513	0.000	0.000	0.000	0.000
77	A	95	PHE	0	0.008	0.003	22.515	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.030	-0.013	17.694	-0.578	-0.578	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.020	-0.008	19.157	-0.794	-0.794	0.000	0.000	0.000	0.000
80	A	98	LEU	0	0.060	0.026	21.193	-0.378	-0.378	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.009	-0.001	16.849	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.016	0.011	16.985	-0.712	-0.712	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.890	-0.943	17.973	-14.504	-14.504	0.000	0.000	0.000	0.000
84	A	102	MET	0	-0.038	-0.007	19.262	-0.404	-0.404	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.000	-0.018	13.860	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	104	THR	0	-0.065	-0.039	16.828	-0.855	-0.855	0.000	0.000	0.000	0.000
87	A	105	GLU	-1	-0.820	-0.897	18.551	-13.001	-13.001	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.799	-0.915	18.019	-15.004	-15.004	0.000	0.000	0.000	0.000
89	A	107	ALA	0	-0.071	-0.020	15.755	-0.230	-0.230	0.000	0.000	0.000	0.000
90	A	108	LEU	0	0.052	0.035	17.544	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	109	PRO	0	0.006	-0.006	18.954	0.404	0.404	0.000	0.000	0.000	0.000
92	A	110	THR	0	-0.011	0.001	16.648	0.083	0.083	0.000	0.000	0.000	0.000
93	A	111	TYR	0	-0.030	-0.042	18.559	0.048	0.048	0.000	0.000	0.000	0.000
94	A	112	GLN	0	0.053	0.027	22.311	0.911	0.911	0.000	0.000	0.000	0.000
95	A	113	THR	0	-0.048	-0.031	20.268	0.552	0.552	0.000	0.000	0.000	0.000
96	A	114	MET	0	-0.050	-0.019	18.512	0.589	0.589	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.021	0.033	23.187	0.434	0.434	0.000	0.000	0.000	0.000
98	A	116	ASN	0	0.040	0.018	26.173	0.779	0.779	0.000	0.000	0.000	0.000
99	A	117	THR	0	-0.074	-0.049	22.509	0.117	0.117	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.010	0.001	25.876	0.225	0.225	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.788	-0.898	28.990	-10.397	-10.397	0.000	0.000	0.000	0.000
102	A	120	GLY	0	-0.023	-0.013	31.757	0.248	0.248	0.000	0.000	0.000	0.000
103	A	121	VAL	0	-0.060	-0.032	31.451	0.283	0.283	0.000	0.000	0.000	0.000
104	A	122	ARG	1	0.886	0.980	26.868	11.093	11.093	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.717	-0.868	30.953	-9.263	-9.263	0.000	0.000	0.000	0.000
106	A	124	GLU	-1	-0.946	-0.979	31.120	-10.007	-10.007	0.000	0.000	0.000	0.000
107	A	125	THR	0	-0.084	-0.048	33.154	0.120	0.120	0.000	0.000	0.000	0.000
108	A	126	GLY	0	-0.029	-0.005	31.173	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	127	ALA	0	-0.032	-0.026	31.836	0.004	0.004	0.000	0.000	0.000	0.000
110	A	128	SER	0	-0.021	-0.006	35.221	0.393	0.393	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.006	-0.025	37.211	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	130	THR	0	-0.020	0.020	37.339	0.045	0.045	0.000	0.000	0.000	0.000
113	A	131	SER	0	0.068	0.008	38.204	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	132	TRP	0	-0.009	-0.020	34.978	-0.276	-0.276	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.011	0.013	33.612	-0.340	-0.340	0.000	0.000	0.000	0.000
116	A	134	ILE	0	-0.004	0.006	34.030	-0.236	-0.236	0.000	0.000	0.000	0.000
117	A	135	TRP	0	0.001	-0.012	31.929	0.003	0.003	0.000	0.000	0.000	0.000
118	A	136	THR	0	-0.027	-0.015	29.040	-0.301	-0.301	0.000	0.000	0.000	0.000
119	A	137	ARG	1	0.881	0.949	30.207	8.995	8.995	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.006	0.004	31.601	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	139	TRP	0	-0.037	-0.028	24.982	-0.162	-0.162	0.000	0.000	0.000	0.000
122	A	140	THR	0	0.018	-0.011	25.995	-0.385	-0.385	0.000	0.000	0.000	0.000
123	A	141	ALA	0	-0.031	-0.015	28.217	-0.249	-0.249	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.775	-0.850	30.836	-9.376	-9.376	0.000	0.000	0.000	0.000
125	A	143	GLU	-1	-0.793	-0.906	25.819	-11.865	-11.865	0.000	0.000	0.000	0.000
126	A	144	ASN	0	-0.029	-0.008	25.689	-0.576	-0.576	0.000	0.000	0.000	0.000
127	A	145	ARG	1	0.720	0.843	26.607	9.721	9.721	0.000	0.000	0.000	0.000
128	A	146	HIS	1	0.804	0.896	25.928	11.814	11.814	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.047	0.036	23.168	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.869	-0.937	23.869	-11.970	-11.970	0.000	0.000	0.000	0.000
131	A	149	LEU	0	-0.058	-0.024	26.157	0.092	0.092	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.021	0.007	24.050	0.114	0.114	0.000	0.000	0.000	0.000
133	A	151	ASN	0	-0.059	-0.031	21.271	0.256	0.256	0.000	0.000	0.000	0.000
134	A	152	LYS	1	0.957	0.971	23.664	11.266	11.266	0.000	0.000	0.000	0.000
135	A	153	TYR	0	0.013	0.011	26.785	0.092	0.092	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.000	-0.005	21.032	0.112	0.112	0.000	0.000	0.000	0.000
137	A	155	TYR	0	0.012	0.012	23.698	0.001	0.001	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.001	0.003	24.947	0.195	0.195	0.000	0.000	0.000	0.000
139	A	157	SER	0	-0.033	-0.026	25.656	0.232	0.232	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.034	-0.016	25.677	0.294	0.294	0.000	0.000	0.000	0.000
141	A	159	ARG	1	0.714	0.845	25.038	11.874	11.874	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.010	-0.001	19.919	-0.270	-0.270	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.895	-0.953	16.334	-18.583	-18.583	0.000	0.000	0.000	0.000
144	A	162	MET	0	0.039	0.008	17.031	-1.086	-1.086	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.993	1.017	13.692	19.425	19.425	0.000	0.000	0.000	0.000
146	A	164	GLN	0	-0.053	-0.038	9.812	-1.747	-1.747	0.000	0.000	0.000	0.000
147	A	165	ILE	0	0.021	0.036	12.449	-2.154	-2.154	0.000	0.000	0.000	0.000
148	A	166	GLU	-1	-0.889	-0.949	13.978	-18.223	-18.223	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.853	0.932	8.327	29.939	29.939	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.024	-0.031	9.706	-3.235	-3.235	0.000	0.000	0.000	0.000
151	A	169	ILE	0	0.030	0.021	10.775	-1.306	-1.306	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.035	-0.010	10.720	-0.310	-0.310	0.000	0.000	0.000	0.000
154	A	172	LEU	0	-0.005	0.019	8.296	-1.097	-1.097	0.000	0.000	0.000	0.000
155	A	173	ILE	0	0.015	0.003	10.921	0.656	0.656	0.000	0.000	0.000	0.000
156	A	174	GLY	0	-0.057	-0.021	10.123	0.966	0.966	0.000	0.000	0.000	0.000
157	A	175	SER	0	-0.089	-0.056	8.018	-2.514	-2.514	0.000	0.000	0.000	0.000
158	A	176	GLY	0	-0.015	0.007	10.031	1.404	1.404	0.000	0.000	0.000	0.000
159	A	177	MET	0	-0.101	-0.034	12.978	-0.868	-0.868	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.877	-0.951	14.823	-15.455	-15.455	0.000	0.000	0.000	0.000
161	A	179	PRO	0	-0.018	-0.020	16.829	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.891	0.952	17.217	16.156	16.156	0.000	0.000	0.000	0.000
163	A	181	THR	0	0.047	0.010	20.789	0.506	0.506	0.000	0.000	0.000	0.000
164	A	182	GLU	-1	-0.800	-0.878	22.996	-11.667	-11.667	0.000	0.000	0.000	0.000
165	A	183	ASN	0	-0.039	-0.028	24.557	0.366	0.366	0.000	0.000	0.000	0.000
166	A	184	SER	0	0.070	0.043	27.099	0.553	0.553	0.000	0.000	0.000	0.000
167	A	185	PRO	0	0.025	0.004	28.994	-0.254	-0.254	0.000	0.000	0.000	0.000
168	A	186	TYR	0	0.004	0.012	31.210	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.031	-0.003	25.900	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	188	GLY	0	0.015	-0.001	26.671	-0.312	-0.312	0.000	0.000	0.000	0.000
171	A	189	PHE	0	0.025	0.004	27.746	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	190	ILE	0	-0.012	0.016	27.978	0.119	0.119	0.000	0.000	0.000	0.000
173	A	191	TYR	0	-0.015	-0.029	19.701	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	192	THR	0	-0.002	-0.011	26.147	-0.169	-0.169	0.000	0.000	0.000	0.000
175	A	193	SER	0	-0.009	-0.021	27.569	0.137	0.137	0.000	0.000	0.000	0.000
176	A	194	PHE	0	-0.034	-0.008	24.581	0.206	0.206	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.003	-0.023	21.479	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.704	-0.846	25.486	-11.298	-11.298	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.826	0.913	28.558	9.755	9.755	0.000	0.000	0.000	0.000
180	A	198	ALA	0	0.004	-0.001	24.562	0.122	0.122	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.004	-0.009	24.421	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	200	PHE	0	-0.002	-0.006	26.809	0.317	0.317	0.000	0.000	0.000	0.000
183	A	201	ILE	0	-0.052	-0.026	28.807	0.259	0.259	0.000	0.000	0.000	0.000
184	A	202	SER	0	-0.002	-0.009	25.364	0.040	0.040	0.000	0.000	0.000	0.000
185	A	203	HIS	0	0.011	-0.008	25.099	0.248	0.248	0.000	0.000	0.000	0.000
186	A	204	GLY	0	0.010	0.009	29.079	0.329	0.329	0.000	0.000	0.000	0.000
187	A	205	ASN	0	-0.055	-0.034	29.600	0.715	0.715	0.000	0.000	0.000	0.000
188	A	206	THR	0	0.052	0.026	26.058	0.359	0.359	0.000	0.000	0.000	0.000
189	A	207	ALA	0	0.017	0.025	29.462	0.195	0.195	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.831	0.906	32.629	10.102	10.102	0.000	0.000	0.000	0.000
191	A	209	GLN	0	0.003	-0.022	29.462	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.000	0.008	31.561	0.110	0.110	0.000	0.000	0.000	0.000
193	A	211	LYS	1	0.917	0.955	32.943	8.596	8.596	0.000	0.000	0.000	0.000
194	A	212	GLU	-1	-0.982	-0.984	34.757	-9.071	-9.071	0.000	0.000	0.000	0.000
195	A	213	HIS	0	0.000	-0.007	30.484	0.272	0.272	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.044	0.037	34.948	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	215	ASP	-1	-0.805	-0.914	33.492	-9.335	-9.335	0.000	0.000	0.000	0.000
198	A	216	ILE	0	-0.003	-0.028	35.330	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	217	LYS	1	0.926	0.975	36.001	8.258	8.258	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.048	0.028	28.756	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	219	ALA	0	-0.015	-0.007	32.430	-0.183	-0.183	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.051	-0.024	34.760	-0.079	-0.079	0.000	0.000	0.000	0.000
203	A	221	ILE	0	0.018	0.029	29.745	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	222	CYS	0	-0.011	0.006	29.556	-0.196	-0.196	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.024	0.005	31.154	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.067	-0.054	34.483	0.252	0.252	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.009	0.015	27.738	0.078	0.078	0.000	0.000	0.000	0.000
208	A	226	ALA	0	0.009	0.001	31.435	0.011	0.011	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.037	-0.024	32.429	0.132	0.132	0.000	0.000	0.000	0.000
210	A	228	ASP	-1	-0.811	-0.890	31.956	-9.542	-9.542	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.756	-0.853	27.908	-11.381	-11.381	0.000	0.000	0.000	0.000
212	A	230	LYS	1	0.884	0.954	31.838	8.919	8.919	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.717	0.838	34.992	9.340	9.340	0.000	0.000	0.000	0.000
214	A	232	HIS	1	0.840	0.911	30.264	10.712	10.712	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.804	-0.878	32.876	-9.334	-9.334	0.000	0.000	0.000	0.000
216	A	234	THR	0	-0.095	-0.058	33.806	0.235	0.235	0.000	0.000	0.000	0.000
217	A	235	ALA	0	0.022	0.017	35.466	0.218	0.218	0.000	0.000	0.000	0.000
218	A	236	TYR	0	0.039	0.014	29.836	0.190	0.190	0.000	0.000	0.000	0.000
219	A	237	THR	0	-0.057	-0.039	34.202	0.203	0.203	0.000	0.000	0.000	0.000
220	A	238	LYS	1	0.960	0.988	35.914	7.972	7.972	0.000	0.000	0.000	0.000
221	A	239	ILE	0	0.007	0.015	34.337	0.181	0.181	0.000	0.000	0.000	0.000
222	A	240	VAL	0	0.002	0.000	33.163	0.121	0.121	0.000	0.000	0.000	0.000
223	A	241	GLU	-1	-0.859	-0.903	36.418	-7.506	-7.506	0.000	0.000	0.000	0.000
224	A	242	LYS	1	0.875	0.937	39.958	7.253	7.253	0.000	0.000	0.000	0.000
225	A	243	LEU	0	-0.035	-0.011	35.404	0.092	0.092	0.000	0.000	0.000	0.000
226	A	244	PHE	0	-0.020	-0.034	35.418	0.061	0.061	0.000	0.000	0.000	0.000
227	A	245	GLU	-1	-0.888	-0.922	40.400	-6.828	-6.828	0.000	0.000	0.000	0.000
228	A	246	ILE	0	-0.023	-0.007	42.073	0.154	0.154	0.000	0.000	0.000	0.000
229	A	247	ASP	-1	-0.841	-0.915	38.499	-8.033	-8.033	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.059	0.043	39.387	-0.260	-0.260	0.000	0.000	0.000	0.000
231	A	249	ASP	-1	-0.746	-0.847	38.967	-7.848	-7.848	0.000	0.000	0.000	0.000
232	A	250	GLY	0	-0.006	-0.002	36.211	-0.208	-0.208	0.000	0.000	0.000	0.000
233	A	251	THR	0	-0.005	-0.017	34.711	-0.410	-0.410	0.000	0.000	0.000	0.000
234	A	252	VAL	0	-0.018	-0.004	34.265	-0.291	-0.291	0.000	0.000	0.000	0.000
235	A	253	LEU	0	-0.023	-0.011	32.458	-0.288	-0.288	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.008	0.004	30.481	-0.331	-0.331	0.000	0.000	0.000	0.000
237	A	255	PHE	0	0.027	0.006	29.339	-0.409	-0.409	0.000	0.000	0.000	0.000
238	A	256	ALA	0	0.005	-0.013	29.217	-0.323	-0.323	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.851	-0.922	26.418	-11.650	-11.650	0.000	0.000	0.000	0.000
240	A	258	MET	0	0.023	0.021	23.221	-0.433	-0.433	0.000	0.000	0.000	0.000
241	A	259	MET	0	-0.013	-0.001	24.214	-0.501	-0.501	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.780	0.906	24.857	10.116	10.116	0.000	0.000	0.000	0.000
243	A	261	LYS	1	0.772	0.881	21.178	11.954	11.954	0.000	0.000	0.000	0.000
244	A	262	LYS	1	0.928	0.972	18.796	13.187	13.187	0.000	0.000	0.000	0.000
245	A	263	ILE	0	0.037	0.021	20.628	-0.404	-0.404	0.000	0.000	0.000	0.000
246	A	264	SER	0	0.017	0.012	16.312	0.012	0.012	0.000	0.000	0.000	0.000
247	A	265	MET	0	0.068	0.048	17.377	0.339	0.339	0.000	0.000	0.000	0.000
248	A	266	PRO	0	0.081	0.041	16.352	-1.324	-1.324	0.000	0.000	0.000	0.000
249	A	267	ALA	0	0.051	0.023	14.878	-1.234	-1.234	0.000	0.000	0.000	0.000
250	A	268	HIS	1	0.742	0.848	11.741	20.347	20.347	0.000	0.000	0.000	0.000
251	A	269	LEU	0	-0.049	-0.018	8.669	-1.192	-1.192	0.000	0.000	0.000	0.000
252	A	270	MET	0	-0.022	0.013	8.949	-3.293	-3.293	0.000	0.000	0.000	0.000
254	A	272	ASP	-1	-0.681	-0.812	7.162	-34.798	-34.798	0.000	0.000	0.000	0.000
257	A	275	ASP	-1	-0.730	-0.843	6.894	-26.564	-26.564	0.000	0.000	0.000	0.000
259	A	277	ASN	0	-0.081	-0.046	5.845	0.813	0.813	0.000	0.000	0.000	0.000
260	A	278	LEU	0	0.005	0.025	9.141	3.307	3.307	0.000	0.000	0.000	0.000
261	A	279	PHE	0	0.062	0.023	10.914	2.640	2.640	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.856	-0.919	10.903	-21.482	-21.482	0.000	0.000	0.000	0.000
263	A	281	HIS	1	0.756	0.847	11.316	26.293	26.293	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.047	0.032	15.213	0.964	0.964	0.000	0.000	0.000	0.000
265	A	283	SER	0	0.020	0.001	16.318	1.472	1.472	0.000	0.000	0.000	0.000
266	A	284	ALA	0	-0.095	-0.034	17.835	1.008	1.008	0.000	0.000	0.000	0.000
267	A	285	VAL	0	0.034	0.027	19.522	0.904	0.904	0.000	0.000	0.000	0.000
268	A	286	ALA	0	0.046	0.022	21.262	0.799	0.799	0.000	0.000	0.000	0.000
269	A	287	GLN	0	0.005	-0.001	22.157	0.680	0.680	0.000	0.000	0.000	0.000
270	A	288	ARG	1	0.713	0.828	23.711	13.387	13.387	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.008	-0.004	25.253	0.527	0.527	0.000	0.000	0.000	0.000
272	A	290	GLY	0	-0.037	0.003	27.198	0.468	0.468	0.000	0.000	0.000	0.000
273	A	291	VAL	0	-0.040	-0.014	25.804	0.375	0.375	0.000	0.000	0.000	0.000
274	A	292	TYR	0	0.061	0.024	22.576	0.275	0.275	0.000	0.000	0.000	0.000
275	A	293	THR	0	-0.105	-0.062	24.349	-0.337	-0.337	0.000	0.000	0.000	0.000
276	A	294	ALA	0	0.031	0.001	23.229	0.001	0.001	0.000	0.000	0.000	0.000
277	A	295	LYS	1	0.880	0.948	24.789	10.053	10.053	0.000	0.000	0.000	0.000
278	A	296	ASP	-1	-0.739	-0.850	27.181	-10.853	-10.853	0.000	0.000	0.000	0.000
279	A	297	TYR	0	0.007	0.023	22.168	0.032	0.032	0.000	0.000	0.000	0.000
280	A	298	ALA	0	-0.018	-0.015	26.414	0.166	0.166	0.000	0.000	0.000	0.000
281	A	299	ASP	-1	-0.791	-0.902	29.274	-9.225	-9.225	0.000	0.000	0.000	0.000
282	A	300	ILE	0	-0.028	-0.012	27.255	0.366	0.366	0.000	0.000	0.000	0.000
283	A	301	LEU	0	-0.008	-0.005	28.687	0.218	0.218	0.000	0.000	0.000	0.000
284	A	302	GLU	-1	-0.956	-0.984	30.982	-8.379	-8.379	0.000	0.000	0.000	0.000
285	A	303	PHE	0	-0.027	-0.016	34.019	0.325	0.325	0.000	0.000	0.000	0.000
286	A	304	LEU	0	-0.015	-0.008	30.448	0.245	0.245	0.000	0.000	0.000	0.000
287	A	305	VAL	0	-0.006	-0.002	33.773	0.217	0.217	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.014	0.011	36.232	0.233	0.233	0.000	0.000	0.000	0.000
289	A	307	ARG	1	0.716	0.836	37.267	8.385	8.385	0.000	0.000	0.000	0.000
290	A	308	TRP	0	-0.022	-0.033	32.068	0.054	0.054	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.921	0.981	39.271	7.321	7.321	0.000	0.000	0.000	0.000
292	A	310	VAL	0	0.063	0.037	36.130	0.133	0.133	0.000	0.000	0.000	0.000
293	A	311	ASP	-1	-0.832	-0.932	39.501	-7.264	-7.264	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.812	0.905	41.807	7.031	7.031	0.000	0.000	0.000	0.000
295	A	313	LEU	0	0.005	0.031	39.728	0.119	0.119	0.000	0.000	0.000	0.000
296	A	314	THR	0	-0.005	-0.013	43.742	0.071	0.071	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.000	-0.006	45.630	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	316	LEU	0	-0.029	0.005	40.166	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	317	SER	0	-0.014	-0.037	40.349	0.122	0.122	0.000	0.000	0.000	0.000
300	A	318	ALA	0	-0.001	-0.017	41.602	-0.076	-0.076	0.000	0.000	0.000	0.000
301	A	319	GLU	-1	-0.981	-0.985	34.410	-8.638	-8.638	0.000	0.000	0.000	0.000
302	A	320	GLY	0	0.071	0.028	37.048	-0.202	-0.202	0.000	0.000	0.000	0.000
303	A	321	GLN	0	0.018	0.007	38.281	-0.088	-0.088	0.000	0.000	0.000	0.000
304	A	322	LYS	1	0.928	0.963	35.934	7.799	7.799	0.000	0.000	0.000	0.000
305	A	323	ALA	0	-0.018	0.000	34.009	-0.190	-0.190	0.000	0.000	0.000	0.000
306	A	324	GLN	0	0.004	-0.016	34.636	-0.149	-0.149	0.000	0.000	0.000	0.000
307	A	325	ASP	-1	-0.819	-0.891	36.902	-7.927	-7.927	0.000	0.000	0.000	0.000
308	A	326	TYR	0	-0.057	-0.034	26.933	-0.069	-0.069	0.000	0.000	0.000	0.000
309	A	327	VAL	0	0.008	-0.002	31.768	-0.189	-0.189	0.000	0.000	0.000	0.000
310	A	328	CYS	0	-0.053	-0.025	33.459	-0.038	-0.038	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.812	0.887	34.913	8.014	8.014	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.035	-0.011	27.164	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	331	PRO	0	0.046	0.038	30.595	-0.218	-0.218	0.000	0.000	0.000	0.000
314	A	332	PRO	0	0.057	0.018	31.540	-0.152	-0.152	0.000	0.000	0.000	0.000
315	A	333	ARG	1	0.922	0.969	28.045	9.859	9.859	0.000	0.000	0.000	0.000
316	A	334	ILE	0	0.016	0.006	25.839	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.853	0.921	28.253	9.125	9.125	0.000	0.000	0.000	0.000
318	A	336	ARG	1	0.819	0.895	30.673	8.882	8.882	0.000	0.000	0.000	0.000
319	A	337	LEU	0	-0.055	-0.018	24.497	0.029	0.029	0.000	0.000	0.000	0.000
320	A	338	GLU	-1	-0.878	-0.959	23.014	-12.654	-12.654	0.000	0.000	0.000	0.000
321	A	339	GLU	-1	-0.863	-0.915	25.884	-9.385	-9.385	0.000	0.000	0.000	0.000
322	A	340	ARG	1	0.908	0.963	27.814	9.722	9.722	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.008	0.002	24.222	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	342	GLN	0	-0.001	0.006	25.865	0.206	0.206	0.000	0.000	0.000	0.000
325	A	343	GLY	0	0.026	0.004	24.066	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	344	ARG	1	0.903	0.963	15.341	16.629	16.629	0.000	0.000	0.000	0.000
327	A	345	ALA	0	0.062	0.025	22.530	0.016	0.016	0.000	0.000	0.000	0.000
328	A	346	LYS	1	0.958	0.976	25.736	9.536	9.536	0.000	0.000	0.000	0.000
329	A	347	GLU	-1	-0.938	-0.972	25.115	-10.891	-10.891	0.000	0.000	0.000	0.000
330	A	348	ALA	0	-0.005	0.027	21.453	-0.321	-0.321	0.000	0.000	0.000	0.000
331	A	349	PRO	0	0.006	0.002	18.916	0.494	0.494	0.000	0.000	0.000	0.000
332	A	350	THR	0	-0.017	-0.012	21.565	0.064	0.064	0.000	0.000	0.000	0.000
333	A	351	MET	0	-0.011	-0.005	12.521	-0.092	-0.092	0.000	0.000	0.000	0.000
334	A	352	PRO	0	-0.010	0.000	15.026	0.508	0.508	0.000	0.000	0.000	0.000
335	A	353	PHE	0	0.045	0.015	14.423	-1.347	-1.347	0.000	0.000	0.000	0.000
336	A	354	SER	0	-0.002	-0.036	11.128	1.633	1.633	0.000	0.000	0.000	0.000
337	A	355	TRP	0	0.012	-0.022	12.453	1.441	1.441	0.000	0.000	0.000	0.000
338	A	356	ILE	0	-0.011	0.011	16.072	1.098	1.098	0.000	0.000	0.000	0.000
339	A	357	PHE	0	0.007	-0.004	17.447	0.706	0.706	0.000	0.000	0.000	0.000
340	A	358	ASP	-1	-0.847	-0.892	14.196	-21.551	-21.551	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.821	0.893	17.117	14.480	14.480	0.000	0.000	0.000	0.000
342	A	360	GLN	0	-0.011	-0.025	19.057	-0.675	-0.675	0.000	0.000	0.000	0.000
343	A	361	VAL	0	0.009	0.024	20.016	0.727	0.727	0.000	0.000	0.000	0.000
344	A	362	LYS	1	0.813	0.913	21.068	11.797	11.797	0.000	0.000	0.000	0.000
345	A	363	LEU	-1	-0.823	-0.921	16.376	-14.267	-14.267	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:MET)