FMO DATABASE

FMODB ID: Z7G4N

Calculation Name: 1IRU-S-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IRU

Chain ID: S

ChEMBL ID:

UniProt ID: Q3T0X5

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2766243.069395
FMO2-HF: Nuclear repulsion	2675068.838814
FMO2-HF: Total energy	-91174.23058
FMO2-MP2: Total energy	-91435.689933

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:8:TYR)

Summations of interaction energy for fragment #1(A:8:TYR)

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.
-201.951	-201.613	18.742	-6.898	-12.184	-0.027

Interaction energy analysis for fragmet #1(A:8:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.760 / q_NPA : 0.869

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	10	ARG	0	-0.035	-0.022	1.922	-11.829	-12.002	18.744	-6.836	-11.736	-0.027
4	A	11	GLY	0	0.100	0.074	4.350	1.326	1.430	0.000	-0.034	-0.071	0.000
7	A	14	THR	0	-0.053	-0.035	4.348	0.426	0.586	-0.001	-0.014	-0.145	0.000
15	A	22	PHE	0	0.011	-0.001	4.277	-0.383	-0.136	-0.001	-0.014	-0.232	0.000
5	A	12	VAL	0	-0.015	-0.009	7.633	-0.638	-0.638	0.000	0.000	0.000	0.000
6	A	13	ASN	0	-0.037	-0.024	10.175	0.606	0.606	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.004	-0.008	7.761	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.002	-0.022	5.909	-1.585	-1.585	0.000	0.000	0.000	0.000
10	A	17	PRO	0	-0.056	-0.055	5.362	1.686	1.686	0.000	0.000	0.000	0.000
11	A	18	GLU	-1	-0.854	-0.884	8.434	-19.134	-19.134	0.000	0.000	0.000	0.000
12	A	19	GLY	0	-0.033	0.000	10.568	1.123	1.123	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.797	0.874	10.783	19.106	19.106	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.046	0.032	9.879	-1.459	-1.459	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.006	-0.005	9.369	-1.554	-1.554	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.041	0.036	12.102	0.638	0.638	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.851	-0.920	11.640	-17.060	-17.060	0.000	0.000	0.000	0.000
19	A	26	TYR	0	-0.045	-0.040	6.841	-1.169	-1.169	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.826	-0.927	13.320	-16.446	-16.446	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.033	0.011	16.726	0.966	0.966	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.879	-0.926	14.328	-16.633	-16.633	0.000	0.000	0.000	0.000
23	A	30	ALA	0	-0.026	-0.007	16.885	0.686	0.686	0.000	0.000	0.000	0.000
24	A	31	ILE	0	0.009	-0.001	18.394	0.847	0.847	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.794	0.892	18.079	16.594	16.594	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.026	-0.017	18.129	0.390	0.390	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.026	0.000	22.582	0.397	0.397	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.008	-0.009	25.574	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.049	0.000	29.310	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	37	ALA	0	0.030	0.005	30.924	0.313	0.313	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.003	-0.010	32.679	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.017	0.020	35.391	0.131	0.131	0.000	0.000	0.000	0.000
33	A	40	ILE	0	-0.021	-0.026	37.201	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.011	0.018	39.955	0.042	0.042	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.009	0.008	41.850	0.070	0.070	0.000	0.000	0.000	0.000
36	A	43	SER	0	0.012	-0.004	45.610	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.781	-0.885	48.175	-6.016	-6.016	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.041	0.000	46.608	0.070	0.070	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.048	-0.004	39.949	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	47	CYS	0	-0.019	-0.003	41.545	0.131	0.131	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.002	0.002	36.941	-0.178	-0.178	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.027	0.010	37.826	0.194	0.194	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.002	0.003	32.928	-0.269	-0.269	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.731	-0.835	31.400	-9.864	-9.864	0.000	0.000	0.000	0.000
45	A	52	LYS	1	0.829	0.912	33.392	7.752	7.752	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.823	0.899	26.788	10.704	10.704	0.000	0.000	0.000	0.000
47	A	54	ILE	0	0.026	0.017	32.379	-0.274	-0.274	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.007	-0.001	29.765	0.072	0.072	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.011	-0.016	33.141	0.070	0.070	0.000	0.000	0.000	0.000
50	A	57	PRO	0	0.010	-0.002	36.170	0.073	0.073	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.048	-0.021	38.434	0.190	0.190	0.000	0.000	0.000	0.000
52	A	59	MET	0	-0.030	0.005	31.988	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	60	GLU	-1	-0.865	-0.939	37.643	-7.395	-7.395	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.012	0.013	38.708	-0.198	-0.198	0.000	0.000	0.000	0.000
55	A	62	SER	0	0.000	-0.012	39.734	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.094	-0.051	37.417	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.042	-0.035	33.631	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.904	-0.932	35.637	-8.379	-8.379	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.800	0.876	30.280	9.795	9.795	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.068	-0.036	34.069	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.017	0.004	35.079	0.122	0.122	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.883	-0.938	37.989	-7.233	-7.233	0.000	0.000	0.000	0.000
63	A	70	ILE	0	-0.060	-0.031	35.661	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.780	-0.901	39.418	-7.078	-7.078	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.036	0.047	42.885	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	73	HIS	1	0.768	0.870	42.628	7.300	7.300	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.009	-0.025	38.273	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	75	GLY	0	0.087	0.050	39.877	0.000	0.000	0.000	0.000	0.000	0.000
69	A	76	CYS	0	-0.062	-0.033	33.581	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.010	0.024	34.327	0.097	0.097	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.027	-0.014	29.421	-0.308	-0.308	0.000	0.000	0.000	0.000
72	A	79	SER	0	-0.039	-0.049	27.401	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.052	0.038	23.603	-0.259	-0.259	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.026	-0.021	18.567	0.309	0.309	0.000	0.000	0.000	0.000
75	A	82	ILE	0	0.014	-0.008	23.307	0.105	0.105	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.010	0.000	24.412	0.281	0.281	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.760	-0.854	21.408	-14.805	-14.805	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.006	0.008	24.896	0.286	0.286	0.000	0.000	0.000	0.000
79	A	86	LYS	0	0.004	0.009	27.652	0.203	0.203	0.000	0.000	0.000	0.000
80	A	87	THR	0	0.006	-0.006	26.925	0.353	0.353	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.020	-0.001	25.500	0.272	0.272	0.000	0.000	0.000	0.000
82	A	89	ILE	0	0.005	0.002	29.594	0.336	0.336	0.000	0.000	0.000	0.000
83	A	90	ASP	-1	-0.928	-0.962	32.844	-8.643	-8.643	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.810	0.900	30.274	9.907	9.907	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.027	0.002	32.998	0.238	0.238	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.869	0.940	34.730	8.763	8.763	0.000	0.000	0.000	0.000
87	A	94	VAL	0	0.004	0.009	35.922	0.270	0.270	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.810	-0.900	34.290	-8.540	-8.540	0.000	0.000	0.000	0.000
89	A	96	THR	0	-0.070	-0.042	37.523	0.282	0.282	0.000	0.000	0.000	0.000
90	A	97	GLN	0	-0.026	-0.014	40.533	0.365	0.365	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.020	-0.005	37.253	0.298	0.298	0.000	0.000	0.000	0.000
92	A	99	HIS	0	-0.061	-0.040	40.669	0.009	0.009	0.000	0.000	0.000	0.000
93	A	100	TRP	0	-0.014	0.004	42.493	0.168	0.168	0.000	0.000	0.000	0.000
94	A	101	PHE	0	-0.057	-0.034	44.657	0.196	0.196	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.083	-0.048	43.240	0.119	0.119	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.034	-0.024	41.298	0.154	0.154	0.000	0.000	0.000	0.000
97	A	104	ASN	0	-0.073	-0.025	47.423	0.107	0.107	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.872	-0.916	45.328	-6.584	-6.584	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.004	-0.018	45.197	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	107	MET	0	0.008	0.031	38.105	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	108	THR	0	0.052	0.033	40.050	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.016	-0.002	36.943	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.947	-0.953	34.939	-8.409	-8.409	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.008	-0.014	34.582	-0.279	-0.279	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.034	0.007	34.848	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.022	-0.011	30.609	-0.309	-0.309	0.000	0.000	0.000	0.000
107	A	114	GLN	0	-0.001	0.015	30.497	-0.437	-0.437	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.013	-0.011	30.118	-0.293	-0.293	0.000	0.000	0.000	0.000
109	A	116	VAL	0	-0.015	-0.003	28.253	-0.190	-0.190	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.049	0.002	26.386	-0.477	-0.477	0.000	0.000	0.000	0.000
111	A	118	ASN	0	-0.063	-0.031	25.362	-0.510	-0.510	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.036	-0.026	25.144	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.014	0.013	21.490	-0.455	-0.455	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.001	-0.009	16.829	-0.622	-0.622	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.049	0.002	18.947	-0.292	-0.292	0.000	0.000	0.000	0.000
116	A	123	PHE	0	-0.024	-0.021	13.432	0.070	0.070	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.016	-0.011	14.921	-0.227	-0.227	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.869	-0.933	10.895	-24.877	-24.877	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.946	-0.984	13.608	-18.163	-18.163	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-1.003	-0.997	16.557	-13.780	-13.780	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.008	0.015	18.743	0.462	0.462	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.922	-0.961	20.619	-11.500	-11.500	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.053	-0.040	22.468	-0.432	-0.432	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.039	-0.025	24.092	-0.173	-0.173	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.011	0.023	20.773	0.230	0.230	0.000	0.000	0.000	0.000
126	A	133	MET	0	-0.019	0.000	20.030	-0.284	-0.284	0.000	0.000	0.000	0.000
127	A	134	SER	0	0.041	0.011	15.902	-0.184	-0.184	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.768	0.853	14.928	15.089	15.089	0.000	0.000	0.000	0.000
129	A	136	PRO	0	0.058	0.043	15.136	0.911	0.911	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.010	0.005	18.311	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.043	0.018	19.890	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.067	-0.037	20.456	0.336	0.336	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.024	0.017	24.024	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.015	-0.022	26.241	0.265	0.265	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.007	-0.015	29.784	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	143	PHE	0	0.055	0.026	30.908	0.159	0.159	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.029	0.009	35.412	0.058	0.058	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.023	0.004	38.903	0.048	0.048	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.043	-0.016	41.862	0.055	0.055	0.000	0.000	0.000	0.000
140	A	147	ASP	-1	-0.772	-0.888	41.974	-7.260	-7.260	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.919	-0.957	44.216	-6.683	-6.683	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.879	0.945	41.151	7.289	7.289	0.000	0.000	0.000	0.000
143	A	150	GLY	0	-0.001	0.009	45.565	0.013	0.013	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.052	-0.038	44.403	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.009	0.002	39.421	-0.098	-0.098	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.006	0.005	35.863	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	154	PHE	0	0.014	0.001	32.924	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.020	-0.014	26.876	-0.299	-0.299	0.000	0.000	0.000	0.000
149	A	156	MET	0	-0.010	-0.004	25.213	0.201	0.201	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.824	-0.866	21.908	-13.136	-13.136	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.035	0.005	19.458	0.326	0.326	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.062	-0.048	19.025	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.010	-0.011	19.948	0.082	0.082	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.077	-0.037	22.088	0.648	0.648	0.000	0.000	0.000	0.000
155	A	162	PHE	0	-0.009	-0.013	24.645	0.036	0.036	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.025	-0.017	28.319	0.156	0.156	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.001	0.012	31.133	0.035	0.035	0.000	0.000	0.000	0.000
158	A	165	CYS	0	-0.073	-0.044	32.596	-0.206	-0.206	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.784	-0.880	35.299	-7.375	-7.375	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.018	-0.002	36.939	0.148	0.148	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.862	0.945	26.616	10.430	10.430	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.059	0.044	31.680	0.111	0.111	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.040	-0.012	27.844	-0.336	-0.336	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.079	0.040	26.197	0.291	0.291	0.000	0.000	0.000	0.000
165	A	172	SER	0	0.004	-0.002	25.340	0.136	0.136	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.012	-0.002	26.364	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.098	-0.037	26.829	0.287	0.287	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.868	-0.946	24.680	-11.536	-11.536	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.012	0.007	28.942	0.330	0.330	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.032	0.008	32.058	0.365	0.365	0.000	0.000	0.000	0.000
171	A	178	GLN	0	0.045	0.014	31.124	0.213	0.213	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.062	-0.026	33.072	0.207	0.207	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.026	0.000	34.808	0.281	0.281	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.007	-0.013	34.641	0.265	0.265	0.000	0.000	0.000	0.000
175	A	182	GLN	0	-0.081	-0.044	33.458	0.040	0.040	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.953	-0.965	37.985	-7.719	-7.719	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.044	-0.026	40.784	0.212	0.212	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.065	-0.022	40.560	0.173	0.173	0.000	0.000	0.000	0.000
179	A	186	HIS	0	0.032	0.011	42.492	0.068	0.068	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.830	0.894	41.853	7.206	7.206	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.055	-0.029	45.502	0.038	0.038	0.000	0.000	0.000	0.000
182	A	189	MET	0	-0.013	0.028	44.520	0.077	0.077	0.000	0.000	0.000	0.000
183	A	190	THR	0	-0.081	-0.078	48.630	0.014	0.014	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.016	0.000	45.985	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.847	0.897	47.725	5.908	5.908	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.804	-0.879	47.876	-6.340	-6.340	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.013	0.028	43.825	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.063	0.035	43.577	-0.199	-0.199	0.000	0.000	0.000	0.000
189	A	196	LYS	1	0.884	0.943	44.506	6.417	6.417	0.000	0.000	0.000	0.000
190	A	197	SER	0	-0.019	-0.026	42.622	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.015	-0.026	40.105	-0.222	-0.222	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.005	0.008	40.060	-0.207	-0.207	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.045	-0.024	41.712	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	201	ILE	0	0.004	0.007	36.703	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	202	LEU	0	0.017	-0.002	35.397	-0.198	-0.198	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.894	0.946	37.291	7.238	7.238	0.000	0.000	0.000	0.000
197	A	204	GLN	0	-0.117	-0.053	37.714	0.180	0.180	0.000	0.000	0.000	0.000
198	A	205	VAL	0	-0.026	-0.012	32.998	-0.110	-0.110	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.049	0.009	33.211	-0.288	-0.288	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.928	-0.956	31.009	-10.056	-10.056	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.939	-0.963	34.569	-8.131	-8.131	0.000	0.000	0.000	0.000
202	A	209	LYS	1	0.937	0.958	37.536	7.016	7.016	0.000	0.000	0.000	0.000
203	A	210	LEU	0	0.032	0.004	40.904	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	211	ASN	0	-0.063	-0.022	41.279	0.391	0.391	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.062	0.029	42.463	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	213	THR	0	0.010	0.005	42.917	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	214	ASN	0	0.030	0.004	36.231	-0.282	-0.282	0.000	0.000	0.000	0.000
208	A	215	ILE	0	0.018	0.019	37.759	-0.272	-0.272	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.807	-0.888	36.651	-8.560	-8.560	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.001	-0.010	39.660	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.033	0.024	41.295	0.124	0.124	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.050	-0.030	42.921	0.018	0.018	0.000	0.000	0.000	0.000
213	A	220	VAL	0	0.034	0.028	43.121	0.035	0.035	0.000	0.000	0.000	0.000
214	A	221	GLN	0	0.005	-0.012	45.841	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.010	-0.017	48.659	0.048	0.048	0.000	0.000	0.000	0.000
216	A	223	GLY	0	-0.046	0.001	50.689	0.090	0.090	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.062	-0.024	50.946	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	225	ASN	0	0.025	0.001	48.339	-0.137	-0.137	0.000	0.000	0.000	0.000
219	A	226	PHE	0	-0.009	-0.004	40.987	0.020	0.020	0.000	0.000	0.000	0.000
220	A	227	HIS	0	-0.030	-0.020	45.958	0.027	0.027	0.000	0.000	0.000	0.000
221	A	228	MET	0	-0.016	-0.004	40.140	-0.141	-0.141	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.047	-0.030	44.915	0.139	0.139	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.021	-0.044	45.815	-0.101	-0.101	0.000	0.000	0.000	0.000
224	A	231	LYS	0	-0.018	-0.014	46.789	-0.146	-0.146	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.873	-0.957	48.426	-6.301	-6.301	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.738	-0.828	49.446	-6.388	-6.388	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.046	-0.010	43.890	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.898	-0.963	47.749	-6.596	-6.596	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-1.002	-1.004	50.407	-5.842	-5.842	0.000	0.000	0.000	0.000
230	A	237	VAL	0	-0.039	-0.021	48.035	0.082	0.082	0.000	0.000	0.000	0.000
231	A	238	ILE	0	-0.012	-0.005	44.688	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	239	LYS	1	0.790	0.899	48.553	5.937	5.937	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.933	-0.952	51.037	-5.883	-5.883	0.000	0.000	0.000	0.000
234	A	241	ILE	-1	-0.883	-0.945	46.538	-6.820	-6.820	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:TYR)