FMO DATABASE

FMODB ID: Q5Q7Y

Calculation Name: 1USU-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1USU

Chain ID: A

ChEMBL ID:

UniProt ID: Q12449

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3503356.528855
FMO2-HF: Nuclear repulsion	3400011.543442
FMO2-HF: Total energy	-103344.985413
FMO2-MP2: Total energy	-103653.141481

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:272:PRO)

Summations of interaction energy for fragment #1(A:272:PRO)

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.
-48.861	-47.433	-0.004	-0.705	-0.72	-0.001

Interaction energy analysis for fragmet #1(A:272:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.916

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	274	LYS	1	0.945	0.996	3.635	22.447	23.875	-0.004	-0.705	-0.720	-0.001
4	A	275	PRO	0	0.016	0.019	5.606	3.064	3.064	0.000	0.000	0.000	0.000
5	A	276	LEU	0	0.062	0.033	8.100	1.647	1.647	0.000	0.000	0.000	0.000
6	A	277	TRP	0	0.041	0.018	10.077	0.660	0.660	0.000	0.000	0.000	0.000
7	A	278	THR	0	-0.028	-0.018	9.854	0.791	0.791	0.000	0.000	0.000	0.000
8	A	279	ARG	1	0.773	0.861	10.794	23.711	23.711	0.000	0.000	0.000	0.000
9	A	280	ASN	0	0.065	0.033	13.648	1.028	1.028	0.000	0.000	0.000	0.000
10	A	281	PRO	0	0.041	0.012	17.453	-0.374	-0.374	0.000	0.000	0.000	0.000
11	A	282	SER	0	-0.044	-0.020	19.650	0.616	0.616	0.000	0.000	0.000	0.000
12	A	283	ASP	-1	-0.927	-0.964	17.168	-16.845	-16.845	0.000	0.000	0.000	0.000
13	A	284	ILE	0	-0.142	-0.056	15.380	-1.025	-1.025	0.000	0.000	0.000	0.000
14	A	285	THR	0	0.023	-0.003	17.216	0.998	0.998	0.000	0.000	0.000	0.000
15	A	286	GLN	0	0.022	-0.004	19.223	-0.320	-0.320	0.000	0.000	0.000	0.000
16	A	287	GLU	-1	-0.842	-0.932	19.132	-14.378	-14.378	0.000	0.000	0.000	0.000
17	A	288	GLU	-1	-0.804	-0.859	13.700	-21.936	-21.936	0.000	0.000	0.000	0.000
18	A	289	TYR	0	0.025	-0.015	16.195	-0.728	-0.728	0.000	0.000	0.000	0.000
19	A	290	ASN	0	0.027	0.024	18.479	0.090	0.090	0.000	0.000	0.000	0.000
20	A	291	ALA	0	0.005	0.008	15.440	0.066	0.066	0.000	0.000	0.000	0.000
21	A	292	PHE	0	-0.019	-0.007	11.710	-0.815	-0.815	0.000	0.000	0.000	0.000
22	A	293	TYR	0	-0.005	-0.040	15.311	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	294	LYS	1	0.844	0.943	18.356	13.842	13.842	0.000	0.000	0.000	0.000
24	A	295	SER	0	-0.037	-0.033	13.840	0.118	0.118	0.000	0.000	0.000	0.000
25	A	296	ILE	0	-0.103	-0.037	14.915	-0.604	-0.604	0.000	0.000	0.000	0.000
26	A	297	SER	0	-0.062	-0.048	17.260	0.842	0.842	0.000	0.000	0.000	0.000
27	A	298	ASN	0	-0.049	-0.030	20.296	0.216	0.216	0.000	0.000	0.000	0.000
28	A	299	ASP	-1	-0.791	-0.851	21.996	-11.250	-11.250	0.000	0.000	0.000	0.000
29	A	300	TRP	0	0.009	-0.007	23.320	-0.470	-0.470	0.000	0.000	0.000	0.000
30	A	301	GLU	-1	-0.899	-0.951	25.710	-10.115	-10.115	0.000	0.000	0.000	0.000
31	A	302	ASP	-1	-0.873	-0.944	23.687	-13.468	-13.468	0.000	0.000	0.000	0.000
32	A	303	PRO	0	-0.019	-0.010	22.249	0.484	0.484	0.000	0.000	0.000	0.000
33	A	304	LEU	0	-0.033	-0.012	25.269	0.150	0.150	0.000	0.000	0.000	0.000
34	A	305	TYR	0	0.055	0.021	26.838	0.032	0.032	0.000	0.000	0.000	0.000
35	A	306	VAL	0	-0.014	-0.001	20.587	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	307	LYS	1	0.815	0.921	23.467	11.583	11.583	0.000	0.000	0.000	0.000
37	A	308	HIS	0	-0.023	0.000	15.788	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	309	PHE	0	-0.040	-0.027	20.268	0.472	0.472	0.000	0.000	0.000	0.000
39	A	310	SER	0	-0.059	-0.065	19.324	-1.293	-1.293	0.000	0.000	0.000	0.000
40	A	311	VAL	0	-0.027	-0.008	20.646	0.857	0.857	0.000	0.000	0.000	0.000
41	A	312	GLU	-1	-0.786	-0.871	21.223	-15.071	-15.071	0.000	0.000	0.000	0.000
42	A	313	GLY	0	0.002	0.001	23.578	0.615	0.615	0.000	0.000	0.000	0.000
43	A	314	GLN	0	-0.072	-0.040	25.700	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	315	LEU	0	-0.041	-0.029	24.201	0.324	0.324	0.000	0.000	0.000	0.000
45	A	316	GLU	-1	-0.909	-0.942	19.361	-15.570	-15.570	0.000	0.000	0.000	0.000
46	A	317	PHE	0	-0.053	-0.043	18.788	-0.267	-0.267	0.000	0.000	0.000	0.000
47	A	318	ARG	1	0.897	0.955	15.073	18.626	18.626	0.000	0.000	0.000	0.000
48	A	319	ALA	0	0.001	0.001	17.898	-0.280	-0.280	0.000	0.000	0.000	0.000
49	A	320	ILE	0	-0.018	-0.004	15.138	0.155	0.155	0.000	0.000	0.000	0.000
50	A	321	LEU	0	-0.001	0.007	18.435	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	322	PHE	0	0.028	-0.005	17.794	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	323	ILE	0	0.026	0.023	23.429	0.176	0.176	0.000	0.000	0.000	0.000
53	A	324	PRO	0	0.037	0.012	25.925	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	325	LYS	1	0.871	0.950	27.538	11.460	11.460	0.000	0.000	0.000	0.000
55	A	326	ARG	1	0.897	0.942	30.237	9.779	9.779	0.000	0.000	0.000	0.000
56	A	327	ALA	0	0.046	0.036	30.756	-0.323	-0.323	0.000	0.000	0.000	0.000
57	A	328	PRO	0	-0.030	-0.013	29.143	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	329	PHE	0	0.014	-0.014	29.864	0.280	0.280	0.000	0.000	0.000	0.000
59	A	330	ASP	-1	-0.829	-0.912	31.261	-9.876	-9.876	0.000	0.000	0.000	0.000
60	A	331	LEU	0	-0.021	0.011	31.930	-0.164	-0.164	0.000	0.000	0.000	0.000
61	A	332	PHE	0	0.064	0.009	33.774	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	333	GLU	-1	-0.889	-0.943	36.244	-8.307	-8.307	0.000	0.000	0.000	0.000
63	A	334	SER	0	0.074	0.045	31.068	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	335	LYS	1	0.774	0.878	33.298	8.770	8.770	0.000	0.000	0.000	0.000
65	A	336	LYS	1	0.833	0.896	32.223	9.445	9.445	0.000	0.000	0.000	0.000
66	A	337	LYS	0	0.035	0.036	24.137	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	338	LYS	1	0.843	0.912	26.603	10.486	10.486	0.000	0.000	0.000	0.000
68	A	339	ASN	0	-0.016	0.005	20.382	0.432	0.432	0.000	0.000	0.000	0.000
69	A	340	ASN	0	-0.044	-0.038	21.256	-0.892	-0.892	0.000	0.000	0.000	0.000
70	A	341	ILE	0	0.000	-0.001	21.228	-0.471	-0.471	0.000	0.000	0.000	0.000
71	A	342	LYS	1	0.961	0.990	14.384	19.514	19.514	0.000	0.000	0.000	0.000
72	A	343	LEU	0	-0.003	-0.002	17.683	-0.301	-0.301	0.000	0.000	0.000	0.000
73	A	344	TYR	0	-0.030	-0.024	10.050	-1.604	-1.604	0.000	0.000	0.000	0.000
74	A	345	VAL	0	0.008	-0.004	14.582	1.217	1.217	0.000	0.000	0.000	0.000
75	A	346	ARG	1	0.872	0.943	13.697	16.379	16.379	0.000	0.000	0.000	0.000
76	A	347	ARG	1	0.735	0.836	8.178	22.391	22.391	0.000	0.000	0.000	0.000
77	A	348	VAL	0	-0.028	0.000	9.548	-2.684	-2.684	0.000	0.000	0.000	0.000
78	A	349	PHE	0	-0.029	-0.019	11.591	1.242	1.242	0.000	0.000	0.000	0.000
79	A	350	ILE	0	-0.055	-0.024	13.338	0.343	0.343	0.000	0.000	0.000	0.000
80	A	351	THR	0	0.047	0.021	17.082	0.557	0.557	0.000	0.000	0.000	0.000
81	A	352	ASP	-1	-0.889	-0.954	18.272	-16.239	-16.239	0.000	0.000	0.000	0.000
82	A	353	GLU	-1	-0.915	-0.955	20.099	-12.074	-12.074	0.000	0.000	0.000	0.000
83	A	354	ALA	0	0.004	0.011	22.972	0.506	0.506	0.000	0.000	0.000	0.000
84	A	355	GLU	-1	-0.779	-0.855	24.612	-9.960	-9.960	0.000	0.000	0.000	0.000
85	A	356	ASP	0	-0.063	-0.054	27.412	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	357	LEU	0	0.057	0.011	21.327	0.105	0.105	0.000	0.000	0.000	0.000
87	A	358	ILE	0	-0.039	-0.022	25.971	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	359	PRO	0	-0.006	0.007	28.183	0.081	0.081	0.000	0.000	0.000	0.000
89	A	360	GLU	-1	-0.830	-0.905	31.400	-10.024	-10.024	0.000	0.000	0.000	0.000
90	A	361	TRP	0	-0.012	0.021	33.110	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	362	LEU	0	0.003	-0.014	29.675	0.018	0.018	0.000	0.000	0.000	0.000
92	A	363	SER	0	-0.042	-0.024	28.826	-0.454	-0.454	0.000	0.000	0.000	0.000
93	A	364	PHE	0	-0.003	-0.004	28.181	-0.341	-0.341	0.000	0.000	0.000	0.000
94	A	365	VAL	0	-0.048	-0.011	24.477	-0.296	-0.296	0.000	0.000	0.000	0.000
95	A	366	LYS	1	0.913	0.966	21.267	12.850	12.850	0.000	0.000	0.000	0.000
96	A	367	GLY	0	0.033	-0.004	19.224	0.116	0.116	0.000	0.000	0.000	0.000
97	A	368	VAL	0	-0.072	-0.017	13.541	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	369	VAL	0	0.032	0.017	16.936	0.379	0.379	0.000	0.000	0.000	0.000
99	A	370	ASP	-1	-0.784	-0.880	12.464	-24.065	-24.065	0.000	0.000	0.000	0.000
100	A	371	SER	0	-0.019	-0.007	15.669	0.772	0.772	0.000	0.000	0.000	0.000
101	A	372	GLU	-1	-0.752	-0.879	15.318	-20.558	-20.558	0.000	0.000	0.000	0.000
102	A	373	ASP	-1	-0.822	-0.903	18.200	-13.693	-13.693	0.000	0.000	0.000	0.000
103	A	374	LEU	0	-0.070	-0.018	20.507	0.528	0.528	0.000	0.000	0.000	0.000
104	A	375	PRO	0	-0.019	-0.003	21.090	-0.516	-0.516	0.000	0.000	0.000	0.000
105	A	376	LEU	0	0.066	0.004	18.143	0.124	0.124	0.000	0.000	0.000	0.000
106	A	377	ASN	0	0.029	-0.004	21.390	0.350	0.350	0.000	0.000	0.000	0.000
107	A	378	LEU	0	0.075	0.034	24.331	0.217	0.217	0.000	0.000	0.000	0.000
108	A	379	SER	0	-0.055	-0.017	26.129	0.496	0.496	0.000	0.000	0.000	0.000
109	A	380	ARG	0	-0.084	-0.054	23.309	0.407	0.407	0.000	0.000	0.000	0.000
110	A	381	GLU	-1	-0.777	-0.886	21.727	-13.913	-13.913	0.000	0.000	0.000	0.000
111	A	382	MET	0	-0.046	-0.004	25.015	0.203	0.203	0.000	0.000	0.000	0.000
112	A	383	LEU	0	-0.039	-0.011	28.388	0.515	0.515	0.000	0.000	0.000	0.000
113	A	384	GLN	0	0.026	0.019	29.762	-0.424	-0.424	0.000	0.000	0.000	0.000
114	A	385	GLN	0	-0.040	-0.035	31.190	0.385	0.385	0.000	0.000	0.000	0.000
115	A	386	ASN	0	0.016	0.010	26.914	0.024	0.024	0.000	0.000	0.000	0.000
116	A	387	LYS	1	0.948	0.971	29.809	9.953	9.953	0.000	0.000	0.000	0.000
117	A	388	ILE	0	-0.008	-0.011	24.248	0.281	0.281	0.000	0.000	0.000	0.000
118	A	389	MET	0	0.076	0.047	23.144	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	390	LYS	1	0.987	0.996	26.917	8.948	8.948	0.000	0.000	0.000	0.000
120	A	391	VAL	0	-0.097	-0.053	27.962	0.304	0.304	0.000	0.000	0.000	0.000
121	A	392	ILE	0	0.035	0.027	22.060	0.070	0.070	0.000	0.000	0.000	0.000
122	A	393	ARG	0	0.053	0.039	25.843	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	394	LYS	1	0.916	0.945	28.042	9.179	9.179	0.000	0.000	0.000	0.000
124	A	395	ASN	0	-0.043	-0.011	26.480	0.078	0.078	0.000	0.000	0.000	0.000
125	A	396	ILE	0	0.084	0.031	22.884	0.073	0.073	0.000	0.000	0.000	0.000
126	A	397	VAL	0	0.004	0.001	26.757	0.083	0.083	0.000	0.000	0.000	0.000
127	A	398	LYS	1	0.850	0.927	30.377	9.470	9.470	0.000	0.000	0.000	0.000
128	A	399	LYS	1	0.861	0.922	25.926	11.562	11.562	0.000	0.000	0.000	0.000
129	A	400	LEU	0	0.019	0.008	26.087	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	401	ILE	0	0.011	0.004	29.262	0.217	0.217	0.000	0.000	0.000	0.000
131	A	402	GLU	-1	-0.860	-0.902	29.122	-10.684	-10.684	0.000	0.000	0.000	0.000
132	A	403	ALA	0	0.009	-0.003	28.164	0.137	0.137	0.000	0.000	0.000	0.000
133	A	404	PHE	0	-0.009	-0.020	30.173	0.090	0.090	0.000	0.000	0.000	0.000
134	A	405	ASN	0	-0.030	-0.013	33.388	0.444	0.444	0.000	0.000	0.000	0.000
135	A	406	GLU	-1	-0.839	-0.924	30.173	-10.102	-10.102	0.000	0.000	0.000	0.000
136	A	407	ILE	0	-0.039	-0.020	30.363	0.082	0.082	0.000	0.000	0.000	0.000
137	A	408	ALA	0	-0.064	-0.035	34.048	0.180	0.180	0.000	0.000	0.000	0.000
138	A	409	GLU	-1	-0.962	-0.965	36.634	-7.901	-7.901	0.000	0.000	0.000	0.000
139	A	410	ASP	-1	-0.856	-0.911	35.560	-8.771	-8.771	0.000	0.000	0.000	0.000
140	A	411	SER	0	-0.006	-0.019	37.630	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	412	GLU	-1	-0.959	-0.968	35.485	-8.779	-8.779	0.000	0.000	0.000	0.000
142	A	413	GLN	0	-0.072	-0.061	30.365	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	414	PHE	0	0.021	-0.001	34.836	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	415	GLU	-1	-0.926	-0.953	37.392	-7.973	-7.973	0.000	0.000	0.000	0.000
145	A	416	LYS	1	0.949	0.969	32.244	9.559	9.559	0.000	0.000	0.000	0.000
146	A	417	PHE	0	-0.026	-0.002	32.214	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	418	TYR	0	-0.007	-0.006	35.262	0.008	0.008	0.000	0.000	0.000	0.000
148	A	419	SER	0	-0.011	-0.009	38.633	0.049	0.049	0.000	0.000	0.000	0.000
149	A	420	ALA	0	-0.049	-0.007	34.192	0.058	0.058	0.000	0.000	0.000	0.000
150	A	421	PHE	0	0.001	-0.013	30.798	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	422	SER	0	0.008	0.011	36.330	0.063	0.063	0.000	0.000	0.000	0.000
152	A	423	LYS	1	0.894	0.959	39.495	7.925	7.925	0.000	0.000	0.000	0.000
153	A	424	ASN	0	-0.004	-0.015	34.476	0.210	0.210	0.000	0.000	0.000	0.000
154	A	425	ILE	0	0.029	0.019	35.647	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	426	LYS	1	0.857	0.913	38.476	7.233	7.233	0.000	0.000	0.000	0.000
156	A	427	LEU	0	-0.010	-0.003	38.737	0.100	0.100	0.000	0.000	0.000	0.000
157	A	428	GLY	0	0.049	0.011	37.686	0.024	0.024	0.000	0.000	0.000	0.000
158	A	429	VAL	0	-0.040	-0.030	38.395	0.055	0.055	0.000	0.000	0.000	0.000
159	A	430	HIS	0	-0.043	-0.025	41.821	0.056	0.056	0.000	0.000	0.000	0.000
160	A	431	GLU	-1	-0.911	-0.957	36.701	-8.519	-8.519	0.000	0.000	0.000	0.000
161	A	432	ASP	-1	-0.804	-0.883	36.135	-8.643	-8.643	0.000	0.000	0.000	0.000
162	A	433	THR	0	-0.010	-0.022	39.432	0.021	0.021	0.000	0.000	0.000	0.000
163	A	434	GLN	0	-0.093	-0.027	37.616	0.134	0.134	0.000	0.000	0.000	0.000
164	A	435	ASN	0	-0.034	-0.061	34.879	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	436	ARG	1	0.889	0.966	38.489	7.232	7.232	0.000	0.000	0.000	0.000
166	A	437	ALA	0	0.047	0.021	41.261	0.066	0.066	0.000	0.000	0.000	0.000
167	A	438	ALA	0	-0.015	-0.006	38.056	0.071	0.071	0.000	0.000	0.000	0.000
168	A	439	LEU	0	-0.011	-0.004	35.940	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	440	ALA	0	0.054	0.021	39.613	0.036	0.036	0.000	0.000	0.000	0.000
170	A	441	LYS	1	0.941	0.976	40.973	7.786	7.786	0.000	0.000	0.000	0.000
171	A	442	LEU	0	-0.021	0.011	36.451	0.001	0.001	0.000	0.000	0.000	0.000
172	A	443	LEU	0	-0.045	-0.007	40.609	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	444	ARG	1	0.861	0.916	41.753	7.582	7.582	0.000	0.000	0.000	0.000
174	A	445	TYR	0	-0.026	-0.037	46.000	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	446	ASN	0	0.071	0.048	49.459	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	447	SER	0	-0.045	-0.066	52.633	0.029	0.029	0.000	0.000	0.000	0.000
177	A	448	THR	0	-0.023	-0.017	55.675	0.006	0.006	0.000	0.000	0.000	0.000
178	A	449	LYS	1	0.804	0.907	57.347	5.469	5.469	0.000	0.000	0.000	0.000
179	A	450	SER	0	-0.009	-0.005	52.254	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	451	VAL	0	0.008	0.004	54.392	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	452	ASP	-1	-0.916	-0.955	53.843	-5.796	-5.796	0.000	0.000	0.000	0.000
182	A	453	GLU	-1	-0.972	-0.975	49.746	-6.484	-6.484	0.000	0.000	0.000	0.000
183	A	454	LEU	0	-0.041	-0.010	45.681	0.079	0.079	0.000	0.000	0.000	0.000
184	A	455	THR	0	0.075	0.049	47.879	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	456	SER	0	-0.064	-0.064	45.551	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	457	LEU	0	0.007	-0.001	46.679	0.177	0.177	0.000	0.000	0.000	0.000
187	A	458	THR	0	0.011	-0.020	46.279	0.077	0.077	0.000	0.000	0.000	0.000
188	A	459	ASP	-1	-0.835	-0.869	47.723	-6.675	-6.675	0.000	0.000	0.000	0.000
189	A	460	TYR	0	-0.026	-0.037	50.399	0.166	0.166	0.000	0.000	0.000	0.000
190	A	461	VAL	0	-0.037	-0.040	51.384	0.151	0.151	0.000	0.000	0.000	0.000
191	A	462	THR	0	-0.061	-0.032	51.029	0.100	0.100	0.000	0.000	0.000	0.000
192	A	463	ARG	1	0.826	0.874	52.338	6.157	6.157	0.000	0.000	0.000	0.000
193	A	464	MET	0	-0.086	-0.012	56.149	0.078	0.078	0.000	0.000	0.000	0.000
194	A	465	PRO	0	-0.022	0.001	58.366	0.004	0.004	0.000	0.000	0.000	0.000
195	A	466	GLU	-1	-0.906	-0.962	61.019	-5.081	-5.081	0.000	0.000	0.000	0.000
196	A	467	HIS	0	-0.017	-0.011	62.055	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	468	GLN	0	-0.077	-0.043	58.750	0.093	0.093	0.000	0.000	0.000	0.000
198	A	469	LYS	1	0.936	0.955	60.111	5.030	5.030	0.000	0.000	0.000	0.000
199	A	470	ASN	0	0.004	0.001	57.889	-0.114	-0.114	0.000	0.000	0.000	0.000
200	A	471	ILE	0	0.042	0.026	51.899	0.034	0.034	0.000	0.000	0.000	0.000
201	A	472	TYR	0	-0.023	-0.006	56.083	0.023	0.023	0.000	0.000	0.000	0.000
202	A	473	TYR	0	0.014	-0.001	54.842	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	474	ILE	0	0.015	0.011	56.859	0.114	0.114	0.000	0.000	0.000	0.000
204	A	475	THR	0	0.023	0.019	55.221	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	476	GLY	0	0.021	-0.005	56.460	0.126	0.126	0.000	0.000	0.000	0.000
206	A	477	GLU	-1	-0.921	-0.938	56.101	-5.558	-5.558	0.000	0.000	0.000	0.000
207	A	478	SER	0	0.010	-0.011	55.409	-0.099	-0.099	0.000	0.000	0.000	0.000
208	A	479	LEU	0	0.036	0.039	54.270	0.092	0.092	0.000	0.000	0.000	0.000
209	A	480	LYS	1	1.001	0.993	56.326	5.676	5.676	0.000	0.000	0.000	0.000
210	A	481	SER	0	-0.102	-0.055	59.272	0.129	0.129	0.000	0.000	0.000	0.000
211	A	482	VAL	0	0.043	0.024	57.175	0.092	0.092	0.000	0.000	0.000	0.000
212	A	483	GLU	-1	-0.878	-0.954	58.772	-5.420	-5.420	0.000	0.000	0.000	0.000
213	A	484	LYS	1	0.844	0.913	61.124	5.122	5.122	0.000	0.000	0.000	0.000
214	A	485	SER	0	0.035	0.028	63.536	0.118	0.118	0.000	0.000	0.000	0.000
215	A	486	PRO	0	0.047	0.019	65.293	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	487	PHE	0	0.000	0.002	64.999	0.026	0.026	0.000	0.000	0.000	0.000
217	A	488	LEU	0	-0.022	-0.012	61.296	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	489	ASP	-1	-0.901	-0.944	65.181	-4.731	-4.731	0.000	0.000	0.000	0.000
219	A	490	ALA	0	-0.007	-0.009	68.479	0.028	0.028	0.000	0.000	0.000	0.000
220	A	491	LEU	0	-0.043	-0.017	63.066	0.011	0.011	0.000	0.000	0.000	0.000
221	A	492	LYS	1	0.970	0.985	64.062	5.001	5.001	0.000	0.000	0.000	0.000
222	A	493	ALA	0	-0.004	0.000	66.400	0.009	0.009	0.000	0.000	0.000	0.000
223	A	494	LYS	1	0.896	0.959	66.580	4.816	4.816	0.000	0.000	0.000	0.000
224	A	495	ASN	0	-0.019	-0.009	64.035	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	496	PHE	0	0.002	0.002	62.154	-0.073	-0.073	0.000	0.000	0.000	0.000
226	A	497	GLU	-1	-0.741	-0.809	55.153	-5.850	-5.850	0.000	0.000	0.000	0.000
227	A	498	VAL	0	-0.019	-0.001	58.254	0.004	0.004	0.000	0.000	0.000	0.000
228	A	499	LEU	0	0.011	0.004	51.681	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	500	PHE	0	-0.003	-0.015	54.383	0.089	0.089	0.000	0.000	0.000	0.000
230	A	501	LEU	0	-0.018	0.001	50.668	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	502	THR	0	-0.034	-0.030	51.510	0.103	0.103	0.000	0.000	0.000	0.000
232	A	503	ASP	-1	-0.811	-0.901	48.446	-6.709	-6.709	0.000	0.000	0.000	0.000
233	A	504	PRO	0	0.027	0.008	50.420	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	505	ILE	0	-0.026	-0.012	44.024	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	506	ASP	-1	-0.751	-0.838	47.138	-6.994	-6.994	0.000	0.000	0.000	0.000
236	A	507	GLU	-1	-0.846	-0.918	48.787	-5.809	-5.809	0.000	0.000	0.000	0.000
237	A	508	TYR	0	-0.025	-0.002	46.019	0.048	0.048	0.000	0.000	0.000	0.000
238	A	509	ALA	0	0.017	-0.001	45.698	-0.067	-0.067	0.000	0.000	0.000	0.000
239	A	510	PHE	0	0.027	0.004	47.076	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	511	THR	0	-0.036	-0.034	50.131	0.013	0.013	0.000	0.000	0.000	0.000
241	A	512	GLN	0	-0.063	-0.028	45.546	0.142	0.142	0.000	0.000	0.000	0.000
242	A	513	LEU	0	-0.049	-0.015	44.708	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	514	LYS	1	0.923	0.970	48.328	6.268	6.268	0.000	0.000	0.000	0.000
244	A	515	GLU	-1	-0.950	-0.987	50.240	-6.086	-6.086	0.000	0.000	0.000	0.000
245	A	516	PHE	0	0.010	-0.008	45.094	-0.177	-0.177	0.000	0.000	0.000	0.000
246	A	517	GLU	-1	-0.826	-0.904	47.145	-6.628	-6.628	0.000	0.000	0.000	0.000
247	A	518	GLY	0	0.001	0.008	49.965	0.113	0.113	0.000	0.000	0.000	0.000
248	A	519	LYS	1	0.880	0.954	52.896	6.068	6.068	0.000	0.000	0.000	0.000
249	A	520	THR	0	0.015	0.002	53.680	-0.132	-0.132	0.000	0.000	0.000	0.000
250	A	521	LEU	0	-0.035	0.000	50.133	0.051	0.051	0.000	0.000	0.000	0.000
251	A	522	VAL	0	-0.049	-0.034	54.877	0.049	0.049	0.000	0.000	0.000	0.000
252	A	523	ASP	-1	-0.778	-0.863	57.568	-5.479	-5.479	0.000	0.000	0.000	0.000
253	A	524	ILE	0	-0.084	-0.065	58.964	0.075	0.075	0.000	0.000	0.000	0.000
254	A	525	THR	0	-0.069	-0.050	61.216	0.076	0.076	0.000	0.000	0.000	0.000
255	A	526	LYS	1	0.777	0.879	57.744	5.528	5.528	0.000	0.000	0.000	0.000
256	A	527	ASP	-2	-1.835	-1.894	63.742	-9.568	-9.568	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:272:PRO)