FMO DATABASE

FMODB ID: Z7G3N

Calculation Name: 1J1L-A-Xray547

Preferred Name: Pirin

Target Type: SINGLE PROTEIN

Ligand Name: fe (ii) ion

Ligand 3-letter code: FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1L

Chain ID: A

ChEMBL ID: CHEMBL2010627

UniProt ID: O00625

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4112345.330536
FMO2-HF: Nuclear repulsion	4000587.225839
FMO2-HF: Total energy	-111758.104697
FMO2-MP2: Total energy	-112085.731867

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-71.543	-72.317	16.186	-8.273	-7.14	-0.097

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.860

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	5	LYS	1	0.884	0.959	3.885	40.434	41.262	-0.006	-0.309	-0.513	-0.001
221	A	223	GLY	0	-0.009	-0.020	2.656	-6.891	-6.572	0.354	-0.337	-0.336	-0.001
222	A	224	ASP	-1	-0.837	-0.896	1.801	-98.862	-101.054	15.839	-7.568	-6.079	-0.095
223	A	225	SER	0	0.025	0.000	4.014	9.025	9.296	-0.001	-0.059	-0.212	0.000
4	A	6	LYS	1	0.975	0.987	6.353	37.922	37.922	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.006	0.010	9.186	0.087	0.087	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.064	-0.032	11.163	0.564	0.564	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.023	0.017	13.834	1.183	1.183	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.012	0.007	17.256	-0.534	-0.534	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.004	-0.003	19.667	0.595	0.595	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.004	0.019	23.109	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.028	-0.024	26.099	0.196	0.196	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.931	0.954	27.876	10.206	10.206	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.839	-0.902	31.542	-9.192	-9.192	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.081	-0.048	32.675	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.000	-0.008	36.112	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.801	-0.869	35.069	-9.187	-9.187	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.013	0.000	38.549	0.068	0.068	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.001	-0.005	40.905	0.161	0.161	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.000	-0.004	43.259	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.003	0.021	38.348	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.848	0.903	36.959	8.575	8.575	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.017	0.005	32.189	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.847	0.922	29.199	10.506	10.506	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.844	0.905	28.337	9.746	9.746	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.008	0.002	22.792	-0.238	-0.238	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.047	-0.004	20.140	0.138	0.138	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.028	0.017	24.059	0.527	0.527	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.776	0.892	25.088	12.190	12.190	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.019	-0.024	26.799	-0.332	-0.332	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.798	-0.900	24.258	-11.851	-11.851	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.049	-0.012	20.344	-0.761	-0.761	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.936	0.975	23.204	11.389	11.389	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.007	-0.006	19.241	0.666	0.666	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.002	0.005	17.038	-0.676	-0.676	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.749	-0.843	19.886	-14.862	-14.862	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.035	0.026	18.274	-1.045	-1.045	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.051	-0.045	17.168	0.822	0.822	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.040	-0.015	22.372	0.046	0.046	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.018	-0.018	25.906	0.171	0.171	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.021	-0.021	23.336	-0.349	-0.349	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.739	-0.854	25.935	-10.485	-10.485	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.754	-0.835	27.628	-11.372	-11.372	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.017	-0.018	29.215	0.305	0.305	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.886	0.946	32.994	9.059	9.059	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.016	0.013	36.058	0.102	0.102	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.023	0.012	39.721	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.911	0.977	43.011	6.681	6.681	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.055	-0.031	46.140	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.038	0.011	44.050	0.043	0.043	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.017	-0.020	40.727	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.012	-0.014	36.137	0.025	0.025	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.093	0.044	40.566	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.813	-0.881	42.640	-7.061	-7.061	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.791	0.906	37.010	8.370	8.370	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.005	-0.012	40.274	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	58	HIS	0	-0.001	0.000	34.097	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.796	0.887	35.613	8.170	8.170	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.069	0.032	33.182	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.081	-0.038	28.932	-0.328	-0.328	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.748	-0.861	26.808	-11.043	-11.043	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.024	-0.009	28.520	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.017	-0.003	25.229	0.249	0.249	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.037	0.019	28.328	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.028	-0.037	26.314	0.133	0.133	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.020	-0.004	29.424	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.015	-0.013	27.281	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.910	-0.974	31.328	-9.388	-9.388	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.002	0.006	34.005	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.016	-0.006	37.592	0.058	0.058	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.010	-0.013	38.075	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.029	0.008	36.225	0.193	0.193	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.009	-0.011	39.261	0.034	0.034	0.000	0.000	0.000	0.000
73	A	75	HIS	0	-0.029	-0.007	37.948	0.026	0.026	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.765	-0.893	41.142	-6.600	-6.600	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.769	-0.867	41.541	-7.654	-7.654	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.029	0.006	42.205	0.174	0.174	0.000	0.000	0.000	0.000
77	A	79	CYS	0	-0.096	-0.049	44.060	0.183	0.183	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.019	0.004	46.016	0.131	0.131	0.000	0.000	0.000	0.000
79	A	81	HIS	1	0.772	0.886	38.566	8.079	8.079	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.008	-0.008	43.003	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.019	0.003	40.687	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.865	0.938	40.765	7.558	7.558	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.052	-0.003	32.748	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.001	-0.019	36.786	0.375	0.375	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.059	0.031	33.919	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.012	0.009	30.325	0.057	0.057	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.788	-0.890	30.846	-9.184	-9.184	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.051	-0.038	27.271	-0.271	-0.271	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.063	-0.040	30.971	0.215	0.215	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.012	-0.027	22.425	-0.372	-0.372	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.027	-0.009	29.944	0.348	0.348	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.026	-0.037	30.253	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.021	-0.006	32.182	0.334	0.334	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.016	0.023	33.449	0.280	0.280	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.948	0.953	34.907	7.731	7.731	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.011	-0.014	38.081	0.218	0.218	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.005	0.018	36.314	0.102	0.102	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.039	-0.011	39.792	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	101	HIS	1	0.845	0.925	36.322	8.657	8.657	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.003	0.025	41.376	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.816	-0.936	35.671	-9.044	-9.044	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.018	0.013	39.858	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.036	0.017	39.740	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.123	-0.049	41.657	0.203	0.203	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.012	0.002	42.659	0.104	0.104	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.887	-0.952	44.901	-6.624	-6.624	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.923	-0.951	39.836	-8.137	-8.137	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.002	-0.027	39.849	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.039	0.040	37.191	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.012	-0.035	30.641	0.266	0.266	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.015	0.012	31.183	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.032	0.002	24.867	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.005	0.005	28.566	0.173	0.173	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.038	0.000	21.805	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	117	TRP	0	-0.030	-0.027	26.167	0.378	0.378	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.028	0.011	22.515	-0.507	-0.507	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.068	0.033	24.592	0.994	0.994	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.015	0.024	25.352	-0.369	-0.369	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.880	0.936	22.518	12.909	12.909	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.022	-0.005	27.554	0.447	0.447	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.039	-0.027	30.520	0.195	0.195	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.866	-0.942	27.586	-11.072	-11.072	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.763	0.883	29.361	10.725	10.725	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.006	-0.008	33.114	0.148	0.148	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.008	0.011	33.163	0.257	0.257	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.957	-0.984	36.209	-7.873	-7.873	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.021	-0.011	36.438	-0.229	-0.229	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.040	0.035	32.389	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.045	-0.048	34.032	-0.277	-0.277	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.035	-0.020	28.681	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.801	-0.885	31.978	-8.737	-8.737	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.017	0.004	28.860	0.038	0.038	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.982	0.989	32.538	8.267	8.267	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.051	0.029	31.619	-0.424	-0.424	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.951	-0.987	31.491	-9.172	-9.172	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.915	-0.954	32.118	-9.102	-9.102	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.051	-0.013	26.281	-0.354	-0.354	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.017	-0.011	24.589	0.066	0.066	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.878	0.935	24.809	10.560	10.560	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.011	0.013	21.276	0.320	0.320	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.004	-0.010	22.209	-0.239	-0.239	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.924	0.960	17.276	16.776	16.776	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.875	-0.939	19.327	-15.320	-15.320	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.027	0.025	20.482	-0.449	-0.449	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.015	-0.004	16.913	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.004	-0.015	20.157	0.646	0.646	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.026	-0.014	18.331	-0.415	-0.415	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.025	0.020	21.236	0.414	0.414	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.046	-0.031	19.965	-0.571	-0.571	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.013	0.024	22.156	0.521	0.521	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.020	-0.031	20.390	0.586	0.586	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.041	0.028	18.041	-0.838	-0.838	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.940	-0.987	16.509	-16.475	-16.475	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.038	0.015	15.958	-1.421	-1.421	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.015	-0.014	16.220	0.826	0.826	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.019	0.027	17.541	0.666	0.666	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.026	-0.010	19.180	0.798	0.798	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.960	0.976	20.186	14.082	14.082	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.035	-0.025	21.948	0.844	0.844	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.935	0.948	23.997	10.966	10.966	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.006	0.020	25.327	0.372	0.372	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.010	-0.005	24.974	-0.431	-0.431	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.009	-0.007	22.173	0.043	0.043	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.900	0.963	23.818	9.928	9.928	0.000	0.000	0.000	0.000
165	A	167	THR	0	0.038	0.008	21.158	-0.080	-0.080	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.045	-0.006	18.229	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.016	0.002	18.043	-0.788	-0.788	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.085	-0.010	13.367	0.459	0.459	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.030	0.002	17.153	-0.193	-0.193	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.015	0.002	15.484	0.419	0.419	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.769	-0.884	19.509	-12.983	-12.983	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.001	0.003	15.272	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.878	0.938	20.511	12.764	12.764	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.003	0.005	16.717	-0.166	-0.166	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.802	-0.887	21.412	-11.912	-11.912	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.025	-0.028	22.401	-0.621	-0.621	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.005	0.012	21.134	0.371	0.371	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.036	0.009	19.622	-0.508	-0.508	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.961	0.966	11.756	22.272	22.272	0.000	0.000	0.000	0.000
180	A	182	HIS	0	-0.006	-0.004	13.565	0.532	0.532	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.018	-0.016	7.063	-1.986	-1.986	0.000	0.000	0.000	0.000
182	A	184	GLN	0	0.022	0.024	10.037	1.967	1.967	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.002	-0.004	7.995	-3.502	-3.502	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.004	-0.020	7.829	3.705	3.705	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.007	0.017	7.888	-3.816	-3.816	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.985	0.977	7.176	32.242	32.242	0.000	0.000	0.000	0.000
187	A	189	GLY	0	-0.028	-0.017	8.732	2.470	2.470	0.000	0.000	0.000	0.000
188	A	190	TRP	0	-0.005	0.002	10.849	1.930	1.930	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.000	0.007	11.511	-2.396	-2.396	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.005	-0.019	10.999	-0.501	-0.501	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.026	-0.012	13.391	-0.599	-0.599	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.033	0.017	13.739	0.031	0.031	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.049	-0.050	17.044	0.350	0.350	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.012	-0.027	20.356	0.052	0.052	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.020	0.002	22.607	0.457	0.457	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.028	-0.022	25.406	0.617	0.617	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.020	0.013	25.049	-0.383	-0.383	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.797	-0.903	22.556	-13.080	-13.080	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.032	0.003	16.608	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	202	TYR	0	0.010	0.009	15.500	0.208	0.208	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.006	-0.004	11.732	-0.900	-0.900	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.034	0.022	9.139	0.430	0.430	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.038	-0.030	5.506	0.958	0.958	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.863	-0.941	7.637	-25.102	-25.102	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.968	-0.974	8.303	-27.466	-27.466	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.027	-0.022	9.903	1.815	1.815	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.069	-0.015	11.460	0.436	0.436	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.021	-0.015	13.088	2.513	2.513	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.821	0.909	15.847	12.901	12.901	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.048	-0.030	16.663	0.190	0.190	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.856	-0.921	20.233	-12.207	-12.207	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.027	-0.005	23.485	-0.390	-0.390	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.038	-0.019	25.739	0.416	0.416	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.005	0.001	21.720	0.272	0.272	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.013	0.014	19.484	-0.291	-0.291	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.018	0.010	16.088	0.109	0.109	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.043	0.010	14.385	-0.764	-0.764	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.030	-0.014	10.169	-1.020	-1.020	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.034	0.020	9.166	0.872	0.872	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.947	-0.983	5.669	-36.881	-36.881	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.018	0.004	5.738	-6.012	-6.012	0.000	0.000	0.000	0.000
225	A	227	GLN	0	-0.051	-0.021	8.097	2.467	2.467	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.013	-0.009	9.483	0.639	0.639	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.817	-0.919	13.307	-18.843	-18.843	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.028	-0.019	16.142	0.264	0.264	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.859	0.934	15.734	18.375	18.375	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.809	-0.884	21.431	-12.691	-12.691	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.006	-0.023	24.854	0.045	0.045	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.908	0.960	27.390	10.396	10.396	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.891	0.935	25.496	11.445	11.445	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.027	-0.019	21.319	0.100	0.100	0.000	0.000	0.000	0.000
235	A	237	HIS	0	-0.046	-0.035	23.037	0.127	0.127	0.000	0.000	0.000	0.000
236	A	238	PHE	0	0.042	0.013	16.345	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.012	0.015	20.266	0.061	0.061	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.030	-0.016	12.586	-0.772	-0.772	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.020	0.018	16.619	0.646	0.646	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.004	-0.021	12.901	-1.463	-1.463	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.028	0.008	14.897	0.976	0.976	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.921	-0.965	15.693	-17.134	-17.134	0.000	0.000	0.000	0.000
243	A	245	PRO	0	-0.068	-0.025	15.434	0.918	0.918	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.001	-0.013	18.505	0.087	0.087	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.868	0.928	16.393	17.263	17.263	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.808	-0.878	22.502	-10.912	-10.912	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.030	-0.021	26.078	-0.230	-0.230	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.020	0.011	25.640	0.103	0.103	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.015	0.003	28.903	0.033	0.033	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.027	-0.025	30.984	-0.220	-0.220	0.000	0.000	0.000	0.000
251	A	253	HIS	0	0.006	0.004	33.291	0.032	0.032	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.022	0.004	36.147	0.151	0.151	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.012	0.016	34.840	-0.307	-0.307	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.022	-0.015	35.807	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.017	0.004	29.478	-0.038	-0.038	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.013	0.023	32.244	-0.134	-0.134	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.003	-0.008	29.112	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.017	-0.029	32.346	0.110	0.110	0.000	0.000	0.000	0.000
259	A	261	ASN	0	0.052	0.002	35.810	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.911	-0.927	38.707	-7.201	-7.201	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.768	-0.883	35.358	-8.973	-8.973	0.000	0.000	0.000	0.000
262	A	264	ILE	0	-0.037	-0.015	35.260	0.069	0.069	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.003	-0.011	39.261	0.184	0.184	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.007	-0.021	41.983	0.211	0.211	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.009	-0.003	39.638	0.103	0.103	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.035	-0.022	41.678	0.114	0.114	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.003	-0.006	44.254	0.183	0.183	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.751	-0.842	43.664	-7.089	-7.089	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.014	-0.009	43.505	0.097	0.097	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.903	0.961	45.604	6.739	6.739	0.000	0.000	0.000	0.000
271	A	273	ASN	0	-0.015	-0.012	48.810	0.215	0.215	0.000	0.000	0.000	0.000
272	A	274	ALA	0	-0.018	-0.007	48.240	0.121	0.121	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.873	0.932	47.392	6.362	6.362	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.029	-0.017	44.056	-0.102	-0.102	0.000	0.000	0.000	0.000
275	A	277	GLY	0	-0.001	-0.001	42.359	-0.225	-0.225	0.000	0.000	0.000	0.000
276	A	278	PHE	0	-0.011	-0.010	40.064	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.814	-0.895	45.386	-6.755	-6.755	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.889	0.931	46.666	6.656	6.656	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.010	0.001	46.305	0.036	0.036	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.910	0.959	48.305	5.938	5.938	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.031	-0.025	52.023	0.119	0.119	0.000	0.000	0.000	0.000
282	A	284	TRP	0	-0.006	0.023	44.849	0.054	0.054	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.872	0.914	49.525	6.273	6.273	0.000	0.000	0.000	0.000
284	A	286	SER	0	-0.053	-0.028	46.500	0.063	0.063	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.900	0.936	48.617	6.191	6.191	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.047	-0.039	44.284	0.074	0.074	0.000	0.000	0.000	0.000
287	A	289	GLY	0	-0.014	-0.008	46.695	-0.072	-0.072	0.000	0.000	0.000	0.000
288	A	290	ASN	-1	-0.879	-0.909	47.276	-6.219	-6.219	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)