FMO DATABASE

FMODB ID: 67GNZ

Calculation Name: 3MB8-A-Xray547

Preferred Name: Purine nucleoside phosphorylase

Target Type: SINGLE PROTEIN

Ligand Name: 1,4-dideoxy-4-aza-1-(s)-(9-deazahypoxanthin-9-yl)-d-ribitol | phosphate ion | glycerol

Ligand 3-letter code: IMH | PO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MB8

Chain ID: A

ChEMBL ID: CHEMBL4668

UniProt ID: Q2HXR2

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3123570.242134
FMO2-HF: Nuclear repulsion	3026223.747074
FMO2-HF: Total energy	-97346.49506
FMO2-MP2: Total energy	-97619.771013

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:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-45.676	-43.685	0.006	-0.975	-1.022	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.918

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	GLN	0	0.023	0.016	3.488	-2.609	-0.618	0.006	-0.975	-1.022	-0.003
4	A	6	GLY	0	0.039	0.027	6.146	1.276	1.276	0.000	0.000	0.000	0.000
5	A	7	MET	0	-0.047	-0.027	9.852	-0.489	-0.489	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.839	-0.901	12.838	-17.353	-17.353	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.001	0.005	14.865	0.948	0.948	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.012	0.002	15.264	-0.692	-0.692	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.001	-0.006	17.234	0.761	0.761	0.000	0.000	0.000	0.000
10	A	12	HIS	1	0.778	0.877	19.848	14.780	14.780	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.072	0.028	22.446	0.516	0.516	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.801	0.910	21.715	14.118	14.118	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.022	0.034	22.469	0.114	0.114	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.879	0.915	18.686	14.443	14.443	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.974	0.990	15.874	17.298	17.298	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.860	-0.946	19.569	-14.744	-14.744	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.871	-0.926	22.886	-12.117	-12.117	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.070	-0.035	23.132	0.490	0.490	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.737	-0.849	25.039	-10.599	-10.599	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.014	-0.003	26.796	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.010	0.005	27.741	0.103	0.103	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.022	-0.012	27.625	0.009	0.009	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.018	0.011	31.084	0.176	0.176	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.014	-0.009	30.248	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.002	0.000	33.460	0.312	0.312	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.055	0.023	34.837	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.888	-0.942	36.403	-8.042	-8.042	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.018	-0.006	34.658	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.030	0.027	36.481	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.912	0.957	39.182	7.779	7.779	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.038	-0.031	34.124	0.031	0.031	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.817	-0.899	37.096	-7.949	-7.949	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.888	-0.936	39.512	-7.061	-7.061	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.010	-0.002	37.898	0.128	0.128	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.016	0.003	37.506	0.088	0.088	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.009	-0.001	39.408	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.042	-0.002	42.615	0.196	0.196	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.064	-0.015	39.694	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.851	-0.921	40.957	-7.392	-7.392	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.888	0.935	38.043	7.733	7.733	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.860	0.934	36.657	7.686	7.686	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.037	-0.022	31.783	0.299	0.299	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.800	-0.865	32.392	-9.283	-9.283	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.070	-0.021	27.369	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.014	-0.001	26.393	-0.323	-0.323	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.031	0.010	28.535	0.392	0.392	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.093	-0.053	25.299	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.917	0.961	26.182	11.589	11.589	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.841	-0.926	30.090	-10.311	-10.311	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.066	-0.020	27.414	0.043	0.043	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.747	0.845	29.695	8.483	8.483	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.046	0.005	27.551	0.141	0.141	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.057	0.017	30.639	0.043	0.043	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.805	0.894	26.571	10.676	10.676	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.008	-0.016	32.020	0.238	0.238	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.026	-0.012	34.918	-0.191	-0.191	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.032	0.005	37.486	0.225	0.225	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.819	-0.888	39.705	-7.289	-7.289	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.038	-0.041	39.880	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.058	-0.018	36.126	-0.343	-0.343	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.037	0.001	31.937	0.102	0.102	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.027	-0.006	32.438	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.021	0.023	27.793	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.014	-0.005	30.899	0.152	0.152	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.001	-0.011	27.372	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.009	-0.012	31.534	0.154	0.154	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.050	-0.036	30.529	-0.228	-0.228	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.019	0.018	31.567	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.003	0.001	33.871	0.120	0.120	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.027	0.012	35.006	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	73	CYS	0	-0.033	0.014	32.650	-0.291	-0.291	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.005	-0.001	29.682	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.060	0.046	28.553	-0.429	-0.429	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.044	0.012	28.723	-0.302	-0.302	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.048	-0.037	26.817	-0.353	-0.353	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.006	-0.005	23.064	-0.470	-0.470	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.022	0.010	23.687	-0.465	-0.465	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.009	0.010	25.028	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.777	-0.860	20.859	-14.145	-14.145	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.774	-0.875	19.663	-15.406	-15.406	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.016	-0.004	20.692	-0.298	-0.298	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.002	0.010	21.600	0.016	0.016	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.063	-0.028	12.459	-0.998	-0.998	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.069	-0.037	17.623	-0.554	-0.554	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.004	0.018	19.657	0.254	0.254	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.006	0.009	21.562	0.520	0.520	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.832	0.908	22.522	12.337	12.337	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.016	-0.002	27.467	0.237	0.237	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.009	0.009	26.870	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.006	0.007	31.340	0.164	0.164	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.783	0.882	34.943	8.345	8.345	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.054	0.024	36.362	0.214	0.214	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.022	-0.014	39.407	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.018	-0.024	40.621	0.080	0.080	0.000	0.000	0.000	0.000
95	A	97	CYS	0	-0.075	-0.019	43.270	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.094	0.067	45.791	0.147	0.147	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.013	-0.041	48.762	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.006	-0.008	48.625	0.045	0.045	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.848	0.907	52.424	6.151	6.151	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.108	0.074	55.112	0.058	0.058	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.908	0.946	57.316	5.115	5.115	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.062	-0.054	56.706	0.080	0.080	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.031	0.043	50.960	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.849	0.929	54.877	5.436	5.436	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.004	-0.015	53.005	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.019	-0.022	51.955	0.126	0.126	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.832	-0.884	52.197	-5.858	-5.858	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.001	-0.012	46.609	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.057	-0.021	47.052	0.102	0.102	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.018	0.009	42.874	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.015	-0.011	41.088	0.102	0.102	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.037	0.011	41.216	-0.248	-0.248	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.007	-0.002	40.577	-0.161	-0.161	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.008	0.003	39.361	0.150	0.150	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.016	0.006	40.216	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.046	0.039	36.429	-0.163	-0.163	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.739	-0.805	39.457	-7.232	-7.232	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.024	-0.023	34.895	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.062	0.029	34.234	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.009	0.002	28.035	-0.232	-0.232	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.023	0.006	30.483	-0.271	-0.271	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.057	-0.044	31.994	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.071	-0.040	28.960	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.055	-0.016	26.094	-0.378	-0.378	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.053	-0.016	27.595	-0.252	-0.252	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.017	0.003	30.402	0.113	0.113	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.898	-0.961	33.105	-7.890	-7.890	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.017	-0.012	36.670	0.050	0.050	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.016	0.001	32.206	0.078	0.078	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.009	0.000	35.996	0.081	0.081	0.000	0.000	0.000	0.000
131	A	133	CYS	0	-0.033	0.001	35.950	-0.282	-0.282	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.000	-0.006	36.646	0.245	0.245	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.045	0.030	36.351	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.003	-0.006	34.306	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.024	0.004	36.842	0.070	0.070	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.059	0.024	34.472	0.294	0.294	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.011	0.009	34.818	0.081	0.081	0.000	0.000	0.000	0.000
138	A	140	TYR	0	0.001	-0.026	38.263	0.087	0.087	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.037	-0.023	41.376	0.137	0.137	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.026	0.020	40.009	0.133	0.133	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.004	-0.007	39.723	0.081	0.081	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.008	0.001	43.234	0.131	0.131	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.899	-0.956	45.805	-6.522	-6.522	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.023	-0.008	44.342	0.125	0.125	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.000	-0.004	46.425	0.095	0.095	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.959	0.978	48.763	6.022	6.022	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.913	-0.946	48.672	-6.366	-6.366	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.064	-0.035	46.948	0.084	0.084	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.019	0.002	51.349	0.079	0.079	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.074	-0.029	49.443	0.072	0.072	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.962	-0.973	51.973	-5.668	-5.668	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.014	-0.008	48.563	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.015	0.002	50.454	0.053	0.053	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.032	0.022	47.688	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.003	-0.002	47.199	0.127	0.127	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.025	-0.005	44.720	-0.195	-0.195	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.010	0.002	43.783	0.131	0.131	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.020	-0.012	43.281	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.013	-0.006	37.631	0.021	0.021	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.007	-0.007	40.421	0.006	0.006	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.821	-0.916	35.969	-9.049	-9.049	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.119	-0.096	38.535	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	165	PHE	0	0.066	0.029	41.743	0.033	0.033	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.004	0.001	44.668	0.095	0.095	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.029	0.018	46.450	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.013	-0.015	48.936	0.124	0.124	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.024	0.021	49.475	-0.108	-0.108	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.001	0.003	48.463	0.105	0.105	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.030	-0.014	46.699	0.073	0.073	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.001	-0.012	50.590	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.008	0.001	49.870	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.902	0.939	44.387	7.234	7.234	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.026	0.023	47.740	0.018	0.018	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.812	-0.911	50.936	-5.633	-5.633	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.051	-0.001	48.103	0.077	0.077	0.000	0.000	0.000	0.000
176	A	178	TYR	0	0.018	-0.046	44.747	0.027	0.027	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.011	0.008	50.183	0.035	0.035	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.786	0.885	53.052	5.759	5.759	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.068	-0.024	49.713	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	182	CYS	0	-0.019	0.010	47.258	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.826	-0.905	48.763	-6.154	-6.154	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.017	-0.012	45.524	0.088	0.088	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.009	0.005	44.594	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.760	-0.867	39.712	-8.042	-8.042	0.000	0.000	0.000	0.000
185	A	187	MET	0	0.044	0.032	38.760	0.065	0.065	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.776	-0.906	35.039	-8.679	-8.679	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.029	0.029	35.315	-0.338	-0.338	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.005	-0.031	36.134	-0.155	-0.155	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.047	0.007	32.772	-0.193	-0.193	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.006	-0.012	31.590	-0.331	-0.331	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.005	0.006	31.744	-0.233	-0.233	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.043	0.010	32.632	-0.137	-0.137	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.014	-0.003	25.245	-0.208	-0.208	0.000	0.000	0.000	0.000
194	A	196	CYS	0	-0.057	-0.031	27.600	-0.432	-0.432	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.010	-0.013	28.396	-0.379	-0.379	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.030	-0.011	27.130	-0.188	-0.188	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.752	0.842	22.199	12.589	12.589	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.013	0.006	24.614	-0.316	-0.316	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.057	-0.019	24.498	0.050	0.050	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.002	0.006	28.278	0.278	0.278	0.000	0.000	0.000	0.000
201	A	203	THR	0	0.000	-0.019	31.965	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.016	-0.005	34.076	0.294	0.294	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.056	0.006	37.094	-0.183	-0.183	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.043	-0.015	39.318	0.209	0.209	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.026	-0.011	41.046	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.034	0.024	43.951	0.161	0.161	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.015	-0.014	46.789	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.867	-0.955	46.970	-6.692	-6.692	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.025	0.005	50.052	0.103	0.103	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.042	-0.029	52.062	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.003	0.002	49.282	0.078	0.078	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.078	-0.033	52.350	0.013	0.013	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.021	-0.015	55.298	0.168	0.168	0.000	0.000	0.000	0.000
214	A	216	TRP	0	-0.027	-0.007	47.987	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.931	-0.955	55.913	-5.480	-5.480	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.977	-0.986	58.883	-5.056	-5.056	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.018	-0.001	58.168	0.054	0.054	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.852	-0.922	56.027	-5.794	-5.794	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.049	-0.056	47.337	-0.142	-0.142	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.833	-0.917	52.943	-5.865	-5.865	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.011	-0.006	47.694	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.064	-0.030	49.158	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.042	0.048	51.163	0.050	0.050	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.005	-0.014	52.922	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.917	0.976	54.162	5.481	5.481	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.108	0.058	49.757	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.044	-0.022	49.246	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.012	-0.008	49.507	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.049	0.029	49.972	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.836	0.899	44.556	6.872	6.872	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.922	-0.967	45.641	-6.416	-6.416	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.012	-0.016	47.063	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.005	0.035	42.506	-0.073	-0.073	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.008	0.010	41.712	-0.179	-0.179	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.933	0.970	42.972	6.205	6.205	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.002	0.008	43.712	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.027	-0.038	38.541	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.005	0.001	38.676	-0.206	-0.206	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.889	0.952	40.192	6.591	6.591	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.016	0.013	40.486	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.047	-0.025	35.946	-0.213	-0.213	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.025	0.013	36.420	-0.211	-0.211	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.010	-0.022	38.109	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.007	0.002	35.209	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.762	0.860	29.916	9.613	9.613	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.838	0.912	33.697	7.378	7.378	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.092	-0.042	34.572	0.090	0.090	0.000	0.000	0.000	0.000
248	A	250	TYR	-1	-0.904	-0.926	29.047	-10.166	-10.166	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:3:LEU)