FMO DATABASE

FMODB ID: KZ3Q3

Calculation Name: 5B6T-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol | calcium ion | lead (ii) ion

Ligand 3-letter code: GOL | CA | PB

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B6T

Chain ID: A

ChEMBL ID:

UniProt ID: A8NI40

Base Structure: X-ray

Registration Date: 2025-10-12

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5049870.489604
FMO2-HF: Nuclear repulsion	4926199.187541
FMO2-HF: Total energy	-123671.302063
FMO2-MP2: Total energy	-124035.976843

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:82:LEU)

Summations of interaction energy for fragment #1(A:82: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.
-52.378	-41.894	11.955	-7.046	-15.393	-0.067

Interaction energy analysis for fragmet #1(A:82:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.928

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	84	SER	0	0.064	0.016	2.845	-2.573	-0.124	0.306	-1.269	-1.485	-0.010
5	A	86	PHE	0	0.034	0.025	2.352	-5.347	-4.481	1.580	-0.471	-1.974	-0.002
202	A	283	ILE	0	-0.028	-0.014	2.453	-3.047	-2.131	1.016	-0.313	-1.619	-0.002
209	A	290	LEU	0	-0.022	-0.013	2.566	-2.698	-1.975	0.664	-0.208	-1.178	0.000
227	A	308	THR	0	-0.033	-0.019	3.543	-0.946	-0.650	0.013	-0.066	-0.244	0.000
238	A	319	LEU	0	-0.044	-0.010	2.678	-1.508	-1.056	0.904	-0.208	-1.148	-0.002
246	A	327	PHE	0	0.044	0.019	3.731	-1.558	-1.324	0.001	-0.033	-0.202	0.000
279	A	360	ILE	0	0.022	0.001	3.750	0.664	0.895	0.003	-0.037	-0.198	0.000
281	A	362	PRO	0	-0.059	-0.035	1.827	-9.948	-8.835	3.926	-2.287	-2.753	-0.025
282	A	363	CYS	0	-0.075	-0.028	2.879	-16.919	-13.666	0.436	-1.617	-2.072	-0.019
284	A	365	LEU	0	0.020	0.025	2.352	2.389	1.849	3.102	-0.429	-2.132	-0.006
311	A	392	GLN	0	-0.019	-0.011	3.751	-0.081	0.182	0.000	-0.035	-0.229	0.000
315	A	396	ALA	0	0.004	-0.006	3.394	1.985	2.213	0.004	-0.073	-0.159	-0.001
4	A	85	SER	0	0.027	0.029	5.661	5.505	5.505	0.000	0.000	0.000	0.000
6	A	87	ARG	1	0.971	0.991	7.611	22.740	22.740	0.000	0.000	0.000	0.000
7	A	88	TRP	0	-0.033	-0.014	5.741	-1.823	-1.823	0.000	0.000	0.000	0.000
8	A	89	SER	0	-0.006	0.009	11.396	1.487	1.487	0.000	0.000	0.000	0.000
9	A	90	SER	0	0.024	0.000	14.058	-0.811	-0.811	0.000	0.000	0.000	0.000
10	A	91	SER	0	-0.014	-0.011	16.093	0.402	0.402	0.000	0.000	0.000	0.000
11	A	92	GLY	0	0.056	0.033	18.852	0.055	0.055	0.000	0.000	0.000	0.000
12	A	93	PRO	0	-0.025	0.009	20.927	-0.481	-0.481	0.000	0.000	0.000	0.000
13	A	94	LEU	0	-0.021	-0.014	18.781	0.333	0.333	0.000	0.000	0.000	0.000
14	A	95	ILE	0	-0.004	-0.002	21.668	0.383	0.383	0.000	0.000	0.000	0.000
15	A	96	GLY	0	0.020	0.005	24.273	-0.230	-0.230	0.000	0.000	0.000	0.000
16	A	97	PRO	0	-0.012	-0.002	27.020	0.035	0.035	0.000	0.000	0.000	0.000
17	A	98	LYS	1	0.883	0.963	30.137	9.576	9.576	0.000	0.000	0.000	0.000
18	A	99	SER	0	-0.003	0.001	33.159	0.109	0.109	0.000	0.000	0.000	0.000
19	A	100	ASP	-1	-0.779	-0.871	35.304	-8.035	-8.035	0.000	0.000	0.000	0.000
20	A	101	SER	0	-0.012	-0.024	38.069	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	102	ARG	1	0.828	0.881	34.958	8.272	8.272	0.000	0.000	0.000	0.000
22	A	103	ARG	1	0.890	0.950	36.521	7.309	7.309	0.000	0.000	0.000	0.000
23	A	104	ILE	0	0.008	0.015	30.075	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	105	GLN	0	0.056	0.034	31.871	0.062	0.062	0.000	0.000	0.000	0.000
25	A	106	GLY	0	0.027	0.010	27.551	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	107	ILE	0	-0.096	-0.045	23.659	0.158	0.158	0.000	0.000	0.000	0.000
27	A	108	LYS	1	0.874	0.921	22.395	11.260	11.260	0.000	0.000	0.000	0.000
28	A	109	ASP	-1	-0.810	-0.905	19.493	-12.014	-12.014	0.000	0.000	0.000	0.000
29	A	110	PRO	0	-0.049	-0.006	16.954	0.041	0.041	0.000	0.000	0.000	0.000
30	A	111	SER	0	-0.029	-0.030	16.704	-0.604	-0.604	0.000	0.000	0.000	0.000
31	A	112	VAL	0	-0.040	-0.037	14.560	0.704	0.704	0.000	0.000	0.000	0.000
32	A	113	VAL	0	-0.013	0.009	15.584	-0.838	-0.838	0.000	0.000	0.000	0.000
33	A	114	TYR	0	-0.010	-0.004	16.903	0.497	0.497	0.000	0.000	0.000	0.000
34	A	115	HIS	0	-0.008	-0.018	18.387	-0.847	-0.847	0.000	0.000	0.000	0.000
35	A	116	ASP	-1	-0.835	-0.907	21.477	-11.275	-11.275	0.000	0.000	0.000	0.000
36	A	117	GLY	0	0.002	0.007	22.980	0.422	0.422	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.878	0.937	23.383	10.781	10.781	0.000	0.000	0.000	0.000
38	A	119	TRP	0	0.051	0.020	14.977	-0.945	-0.945	0.000	0.000	0.000	0.000
39	A	120	HIS	0	-0.024	0.006	20.237	0.929	0.929	0.000	0.000	0.000	0.000
40	A	121	VAL	0	0.009	0.001	19.226	-0.630	-0.630	0.000	0.000	0.000	0.000
41	A	122	PHE	0	0.019	0.004	20.823	0.715	0.715	0.000	0.000	0.000	0.000
42	A	123	ALA	0	0.024	0.001	21.167	-0.570	-0.570	0.000	0.000	0.000	0.000
43	A	124	SER	0	-0.010	-0.027	23.217	0.479	0.479	0.000	0.000	0.000	0.000
44	A	125	THR	0	-0.079	-0.049	25.330	0.050	0.050	0.000	0.000	0.000	0.000
45	A	126	ALA	0	0.033	0.010	27.474	0.033	0.033	0.000	0.000	0.000	0.000
46	A	127	LYS	1	0.831	0.902	29.455	7.964	7.964	0.000	0.000	0.000	0.000
47	A	128	THR	0	0.025	-0.008	32.857	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	129	GLU	-1	-0.891	-0.932	35.260	-7.488	-7.488	0.000	0.000	0.000	0.000
49	A	130	GLY	0	-0.023	-0.003	33.350	0.098	0.098	0.000	0.000	0.000	0.000
50	A	131	TYR	0	-0.032	-0.033	26.257	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	132	ASN	0	-0.015	-0.006	30.521	0.063	0.063	0.000	0.000	0.000	0.000
52	A	133	LEU	0	0.031	0.032	25.377	-0.264	-0.264	0.000	0.000	0.000	0.000
53	A	134	VAL	0	-0.038	-0.016	26.359	0.396	0.396	0.000	0.000	0.000	0.000
54	A	135	TYR	0	0.001	-0.008	24.947	-0.245	-0.245	0.000	0.000	0.000	0.000
55	A	136	ILE	0	0.010	0.001	24.237	0.396	0.396	0.000	0.000	0.000	0.000
56	A	137	SER	0	0.017	0.013	24.243	-0.316	-0.316	0.000	0.000	0.000	0.000
57	A	138	PHE	0	-0.024	-0.015	20.356	0.521	0.521	0.000	0.000	0.000	0.000
58	A	139	THR	0	0.046	0.024	23.683	-0.295	-0.295	0.000	0.000	0.000	0.000
59	A	140	ASP	-1	-0.843	-0.926	22.668	-12.623	-12.623	0.000	0.000	0.000	0.000
60	A	141	TRP	0	0.008	-0.002	16.177	0.359	0.359	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.023	-0.009	21.676	0.181	0.181	0.000	0.000	0.000	0.000
62	A	143	GLN	0	0.004	0.002	24.755	0.259	0.259	0.000	0.000	0.000	0.000
63	A	144	ALA	0	0.004	0.022	22.589	0.350	0.350	0.000	0.000	0.000	0.000
64	A	145	GLY	0	0.045	0.024	24.661	0.184	0.184	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.115	-0.079	27.083	0.410	0.410	0.000	0.000	0.000	0.000
66	A	147	ALA	0	0.004	0.018	27.016	0.314	0.314	0.000	0.000	0.000	0.000
67	A	148	SER	0	-0.005	-0.001	29.003	0.017	0.017	0.000	0.000	0.000	0.000
68	A	149	PHE	0	0.015	-0.004	27.487	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	150	TYR	0	0.027	0.009	29.978	0.303	0.303	0.000	0.000	0.000	0.000
70	A	151	TYR	0	-0.044	-0.062	30.474	-0.375	-0.375	0.000	0.000	0.000	0.000
71	A	152	LEU	0	0.015	-0.004	27.516	0.183	0.183	0.000	0.000	0.000	0.000
72	A	153	ASP	-1	-0.818	-0.847	31.958	-8.122	-8.122	0.000	0.000	0.000	0.000
73	A	154	GLN	0	-0.051	-0.039	35.124	0.372	0.372	0.000	0.000	0.000	0.000
74	A	155	ALA	0	-0.014	0.016	33.222	0.107	0.107	0.000	0.000	0.000	0.000
75	A	156	PRO	0	-0.019	-0.018	35.213	0.069	0.069	0.000	0.000	0.000	0.000
76	A	157	LEU	0	-0.017	0.020	28.918	0.073	0.073	0.000	0.000	0.000	0.000
77	A	158	GLY	0	0.070	0.043	33.498	0.015	0.015	0.000	0.000	0.000	0.000
78	A	159	THR	0	0.024	-0.004	34.710	-0.218	-0.218	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.008	0.009	36.245	0.029	0.029	0.000	0.000	0.000	0.000
80	A	161	TYR	0	0.011	0.012	27.997	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	162	ARG	1	0.787	0.892	28.508	8.699	8.699	0.000	0.000	0.000	0.000
82	A	163	ALA	0	-0.014	-0.004	25.668	0.073	0.073	0.000	0.000	0.000	0.000
83	A	164	ALA	0	0.019	0.006	20.960	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	165	PRO	0	-0.027	0.000	21.287	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	166	GLN	0	0.059	0.024	15.287	0.146	0.146	0.000	0.000	0.000	0.000
86	A	167	VAL	0	-0.055	-0.006	19.129	0.537	0.537	0.000	0.000	0.000	0.000
87	A	168	PHE	0	0.031	0.012	17.723	-0.887	-0.887	0.000	0.000	0.000	0.000
88	A	169	TYR	0	0.011	0.018	19.630	0.887	0.887	0.000	0.000	0.000	0.000
89	A	170	PHE	0	0.040	-0.006	20.650	-0.622	-0.622	0.000	0.000	0.000	0.000
90	A	171	ALA	0	0.048	0.014	22.026	0.574	0.574	0.000	0.000	0.000	0.000
91	A	172	PRO	0	-0.050	-0.031	22.837	0.458	0.458	0.000	0.000	0.000	0.000
92	A	173	GLN	0	-0.014	-0.001	26.087	0.369	0.369	0.000	0.000	0.000	0.000
93	A	174	ARG	1	0.906	0.964	26.988	10.309	10.309	0.000	0.000	0.000	0.000
94	A	175	LEU	0	0.010	0.022	26.860	0.265	0.265	0.000	0.000	0.000	0.000
95	A	176	TRP	0	-0.008	-0.003	20.295	-0.777	-0.777	0.000	0.000	0.000	0.000
96	A	177	TYR	0	-0.033	-0.041	22.905	0.587	0.587	0.000	0.000	0.000	0.000
97	A	178	LEU	0	-0.007	-0.002	22.829	-0.467	-0.467	0.000	0.000	0.000	0.000
98	A	179	VAL	0	0.001	0.001	21.149	0.567	0.567	0.000	0.000	0.000	0.000
99	A	180	TYR	0	0.012	-0.019	22.905	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	181	GLN	0	0.053	0.034	23.686	-0.217	-0.217	0.000	0.000	0.000	0.000
101	A	182	ASN	0	0.020	-0.022	26.198	0.038	0.038	0.000	0.000	0.000	0.000
102	A	183	GLY	0	0.012	0.015	29.217	0.319	0.319	0.000	0.000	0.000	0.000
103	A	184	ASN	0	-0.034	-0.029	29.568	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	185	ALA	0	0.048	0.020	24.827	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	186	ALA	0	-0.039	-0.021	26.224	0.242	0.242	0.000	0.000	0.000	0.000
106	A	187	TYR	0	0.026	-0.004	25.619	-0.405	-0.405	0.000	0.000	0.000	0.000
107	A	188	SER	0	-0.013	0.006	27.063	0.387	0.387	0.000	0.000	0.000	0.000
108	A	189	THR	0	-0.021	-0.017	27.162	-0.334	-0.334	0.000	0.000	0.000	0.000
109	A	190	ASN	0	0.063	0.009	28.234	0.462	0.462	0.000	0.000	0.000	0.000
110	A	191	PRO	0	0.016	0.011	28.404	-0.367	-0.367	0.000	0.000	0.000	0.000
111	A	192	ASP	-1	-0.863	-0.941	28.480	-10.173	-10.173	0.000	0.000	0.000	0.000
112	A	193	ILE	0	-0.025	0.003	22.192	0.156	0.156	0.000	0.000	0.000	0.000
113	A	194	ASN	0	-0.026	-0.026	26.488	-0.136	-0.136	0.000	0.000	0.000	0.000
114	A	195	ASN	0	0.004	0.016	28.848	0.375	0.375	0.000	0.000	0.000	0.000
115	A	196	PRO	0	-0.013	0.005	29.377	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	197	ALA	0	0.048	0.006	30.774	0.031	0.031	0.000	0.000	0.000	0.000
117	A	198	GLY	0	-0.017	-0.010	32.909	0.203	0.203	0.000	0.000	0.000	0.000
118	A	199	TRP	0	-0.071	-0.016	24.907	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	200	THR	0	0.033	0.010	31.430	0.142	0.142	0.000	0.000	0.000	0.000
120	A	201	ALA	0	0.018	0.028	32.573	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	202	PRO	0	-0.031	-0.012	31.689	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	203	ARG	1	0.916	0.975	31.034	8.835	8.835	0.000	0.000	0.000	0.000
123	A	204	THR	0	-0.022	-0.025	29.396	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	205	PHE	0	-0.016	-0.004	23.882	0.085	0.085	0.000	0.000	0.000	0.000
125	A	206	TYR	0	0.012	-0.007	24.782	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	207	SER	0	0.001	0.008	30.606	0.018	0.018	0.000	0.000	0.000	0.000
127	A	208	GLY	0	0.028	0.008	32.843	0.228	0.228	0.000	0.000	0.000	0.000
128	A	209	MET	0	-0.009	0.015	29.169	-0.192	-0.192	0.000	0.000	0.000	0.000
129	A	210	PRO	0	0.032	0.027	27.290	0.295	0.295	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.004	-0.002	30.279	0.038	0.038	0.000	0.000	0.000	0.000
131	A	212	ILE	0	-0.027	-0.013	25.901	0.100	0.100	0.000	0.000	0.000	0.000
132	A	213	ILE	0	0.030	0.023	24.948	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	214	ARG	1	0.891	0.925	28.065	8.465	8.465	0.000	0.000	0.000	0.000
134	A	215	ASN	0	-0.044	-0.016	31.456	0.262	0.262	0.000	0.000	0.000	0.000
135	A	216	ASN	0	-0.063	-0.036	27.121	0.056	0.056	0.000	0.000	0.000	0.000
136	A	217	ILE	0	0.009	0.025	27.518	-0.199	-0.199	0.000	0.000	0.000	0.000
137	A	218	GLY	0	-0.011	-0.002	28.580	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	219	ASN	0	-0.066	-0.041	30.925	0.021	0.021	0.000	0.000	0.000	0.000
139	A	220	GLY	0	0.013	0.022	27.476	0.016	0.016	0.000	0.000	0.000	0.000
140	A	221	HIS	0	0.007	-0.006	26.720	0.370	0.370	0.000	0.000	0.000	0.000
141	A	222	TRP	0	-0.022	-0.021	24.241	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	223	VAL	0	0.000	-0.009	21.438	0.157	0.157	0.000	0.000	0.000	0.000
143	A	224	ASP	-1	-0.776	-0.887	18.160	-13.602	-13.602	0.000	0.000	0.000	0.000
144	A	225	MET	0	-0.040	-0.005	18.843	-0.498	-0.498	0.000	0.000	0.000	0.000
145	A	226	TRP	0	-0.004	0.007	12.062	-0.154	-0.154	0.000	0.000	0.000	0.000
146	A	227	VAL	0	-0.022	-0.018	17.701	0.114	0.114	0.000	0.000	0.000	0.000
147	A	228	ILE	0	-0.017	0.011	11.266	-0.646	-0.646	0.000	0.000	0.000	0.000
148	A	229	CYS	0	-0.048	-0.024	15.447	0.812	0.812	0.000	0.000	0.000	0.000
149	A	230	ASP	-1	-0.755	-0.869	15.144	-16.589	-16.589	0.000	0.000	0.000	0.000
150	A	231	SER	0	-0.028	-0.024	16.883	0.377	0.377	0.000	0.000	0.000	0.000
151	A	232	SER	0	-0.073	-0.038	19.976	0.799	0.799	0.000	0.000	0.000	0.000
152	A	233	LEU	0	-0.030	-0.017	19.561	0.761	0.761	0.000	0.000	0.000	0.000
153	A	234	CYS	0	-0.025	0.009	19.370	-0.708	-0.708	0.000	0.000	0.000	0.000
154	A	235	HIS	0	0.041	0.022	16.822	0.794	0.794	0.000	0.000	0.000	0.000
155	A	236	LEU	0	-0.002	0.001	18.600	-0.259	-0.259	0.000	0.000	0.000	0.000
156	A	237	PHE	0	-0.018	-0.015	14.500	0.184	0.184	0.000	0.000	0.000	0.000
157	A	238	SER	0	0.028	0.025	18.630	0.494	0.494	0.000	0.000	0.000	0.000
158	A	239	SER	0	-0.002	0.002	18.392	-0.564	-0.564	0.000	0.000	0.000	0.000
159	A	240	ASP	-1	-0.703	-0.844	20.713	-10.912	-10.912	0.000	0.000	0.000	0.000
160	A	241	ASP	-1	-0.841	-0.902	22.774	-10.728	-10.728	0.000	0.000	0.000	0.000
161	A	242	ASN	0	-0.106	-0.080	23.988	0.311	0.311	0.000	0.000	0.000	0.000
162	A	243	GLY	0	0.037	0.024	21.352	0.159	0.159	0.000	0.000	0.000	0.000
163	A	244	HIS	1	0.803	0.906	20.905	10.751	10.751	0.000	0.000	0.000	0.000
164	A	245	LEU	0	-0.003	0.012	14.419	-0.131	-0.131	0.000	0.000	0.000	0.000
165	A	246	TYR	0	-0.016	-0.051	18.717	0.072	0.072	0.000	0.000	0.000	0.000
166	A	247	ARG	1	0.851	0.911	16.938	13.624	13.624	0.000	0.000	0.000	0.000
167	A	248	SER	0	0.016	0.020	20.238	0.361	0.361	0.000	0.000	0.000	0.000
168	A	249	GLN	0	0.005	-0.005	21.020	-0.964	-0.964	0.000	0.000	0.000	0.000
169	A	250	THR	0	0.004	-0.008	22.741	0.573	0.573	0.000	0.000	0.000	0.000
170	A	251	SER	0	0.022	0.007	23.462	-0.505	-0.505	0.000	0.000	0.000	0.000
171	A	252	LEU	0	-0.002	-0.018	21.047	0.185	0.185	0.000	0.000	0.000	0.000
172	A	253	SER	0	-0.009	-0.011	24.153	0.025	0.025	0.000	0.000	0.000	0.000
173	A	254	ASN	0	-0.015	-0.001	27.511	0.405	0.405	0.000	0.000	0.000	0.000
174	A	255	PHE	0	0.051	0.043	22.590	0.200	0.200	0.000	0.000	0.000	0.000
175	A	256	PRO	0	0.001	0.009	26.110	0.106	0.106	0.000	0.000	0.000	0.000
176	A	257	ASN	0	-0.018	-0.023	27.183	0.163	0.163	0.000	0.000	0.000	0.000
177	A	258	GLY	0	0.026	0.014	28.399	-0.238	-0.238	0.000	0.000	0.000	0.000
178	A	259	PHE	0	-0.026	-0.003	21.966	-0.188	-0.188	0.000	0.000	0.000	0.000
179	A	260	ASN	0	0.032	0.023	25.263	0.096	0.096	0.000	0.000	0.000	0.000
180	A	261	GLU	-1	-0.773	-0.885	26.969	-9.684	-9.684	0.000	0.000	0.000	0.000
181	A	262	PRO	0	-0.054	-0.017	23.581	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	263	VAL	0	0.016	0.010	20.970	0.302	0.302	0.000	0.000	0.000	0.000
183	A	264	ILE	0	-0.014	-0.013	21.108	-0.287	-0.287	0.000	0.000	0.000	0.000
184	A	265	ALA	0	-0.030	-0.009	16.621	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	266	MET	0	-0.034	-0.018	12.273	-0.653	-0.653	0.000	0.000	0.000	0.000
186	A	267	GLN	0	0.019	-0.008	17.620	0.712	0.712	0.000	0.000	0.000	0.000
187	A	268	ASP	-1	-0.868	-0.939	18.887	-13.806	-13.806	0.000	0.000	0.000	0.000
188	A	269	SER	0	-0.012	0.006	20.891	0.442	0.442	0.000	0.000	0.000	0.000
189	A	270	ASN	0	0.008	0.004	22.533	0.501	0.501	0.000	0.000	0.000	0.000
190	A	271	LYS	1	1.034	1.008	21.910	9.514	9.514	0.000	0.000	0.000	0.000
191	A	272	ASN	0	0.012	0.006	21.531	-0.232	-0.232	0.000	0.000	0.000	0.000
192	A	273	ARG	1	0.858	0.921	16.495	14.581	14.581	0.000	0.000	0.000	0.000
193	A	274	LEU	0	-0.035	-0.005	14.893	-1.043	-1.043	0.000	0.000	0.000	0.000
194	A	275	PHE	0	0.000	0.019	17.914	0.309	0.309	0.000	0.000	0.000	0.000
195	A	276	GLU	-1	-0.797	-0.893	18.519	-11.973	-11.973	0.000	0.000	0.000	0.000
196	A	277	ALA	0	-0.013	-0.026	15.791	-0.742	-0.742	0.000	0.000	0.000	0.000
197	A	278	ALA	0	-0.015	-0.004	13.366	-0.894	-0.894	0.000	0.000	0.000	0.000
198	A	279	ASN	0	-0.037	-0.013	9.869	-0.191	-0.191	0.000	0.000	0.000	0.000
199	A	280	VAL	0	-0.002	-0.005	9.633	-1.091	-1.091	0.000	0.000	0.000	0.000
200	A	281	TYR	0	0.099	0.044	6.616	1.129	1.129	0.000	0.000	0.000	0.000
201	A	282	ARG	1	0.894	0.945	7.501	24.819	24.819	0.000	0.000	0.000	0.000
203	A	284	ASP	-1	-0.787	-0.867	5.604	-27.726	-27.726	0.000	0.000	0.000	0.000
204	A	285	GLY	0	-0.029	-0.028	6.027	-5.892	-5.892	0.000	0.000	0.000	0.000
205	A	286	SER	0	-0.027	-0.004	5.953	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	287	ASN	0	-0.020	-0.016	8.074	2.843	2.843	0.000	0.000	0.000	0.000
207	A	288	GLU	-1	-0.889	-0.932	5.817	-39.619	-39.619	0.000	0.000	0.000	0.000
208	A	289	TYR	0	-0.001	0.000	6.951	-0.619	-0.619	0.000	0.000	0.000	0.000
210	A	291	LEU	0	-0.013	0.010	5.449	2.370	2.370	0.000	0.000	0.000	0.000
211	A	292	LEU	0	-0.010	-0.016	5.590	-1.590	-1.590	0.000	0.000	0.000	0.000
212	A	293	HIS	1	0.859	0.909	8.903	16.891	16.891	0.000	0.000	0.000	0.000
213	A	294	GLU	-1	-0.728	-0.791	12.473	-14.908	-14.908	0.000	0.000	0.000	0.000
214	A	295	ALA	0	-0.029	-0.012	14.906	0.441	0.441	0.000	0.000	0.000	0.000
215	A	296	ILE	0	-0.013	-0.017	17.208	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	297	GLY	0	-0.027	-0.009	20.156	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	298	SER	0	-0.063	-0.070	20.721	0.662	0.662	0.000	0.000	0.000	0.000
218	A	299	ASP	-1	-0.841	-0.908	21.662	-12.536	-12.536	0.000	0.000	0.000	0.000
219	A	300	GLY	0	-0.025	-0.014	24.120	0.314	0.314	0.000	0.000	0.000	0.000
220	A	301	ARG	1	0.768	0.877	21.095	11.209	11.209	0.000	0.000	0.000	0.000
221	A	302	ARG	1	0.758	0.845	18.450	12.218	12.218	0.000	0.000	0.000	0.000
222	A	303	TRP	0	-0.027	-0.014	13.121	-0.592	-0.592	0.000	0.000	0.000	0.000
223	A	304	PHE	0	0.031	0.022	10.149	0.165	0.165	0.000	0.000	0.000	0.000
224	A	305	ARG	1	0.731	0.863	10.563	16.158	16.158	0.000	0.000	0.000	0.000
225	A	306	SER	0	0.028	-0.010	5.283	-1.472	-1.472	0.000	0.000	0.000	0.000
226	A	307	TRP	0	0.014	-0.012	6.933	0.345	0.345	0.000	0.000	0.000	0.000
228	A	309	SER	0	0.017	-0.012	6.336	2.978	2.978	0.000	0.000	0.000	0.000
229	A	310	THR	0	0.009	0.007	8.985	-1.610	-1.610	0.000	0.000	0.000	0.000
230	A	311	SER	0	0.014	0.008	11.358	0.868	0.868	0.000	0.000	0.000	0.000
231	A	312	ILE	0	0.026	0.027	12.417	-0.498	-0.498	0.000	0.000	0.000	0.000
232	A	313	ALA	0	-0.026	-0.031	13.510	0.471	0.471	0.000	0.000	0.000	0.000
233	A	314	GLY	0	-0.024	0.026	13.288	0.688	0.688	0.000	0.000	0.000	0.000
234	A	315	PRO	0	0.006	-0.017	14.366	0.398	0.398	0.000	0.000	0.000	0.000
235	A	316	TRP	0	0.011	0.007	8.098	-1.556	-1.556	0.000	0.000	0.000	0.000
236	A	317	ARG	1	0.950	0.981	8.147	28.896	28.896	0.000	0.000	0.000	0.000
237	A	318	ALA	0	-0.006	-0.001	8.581	-1.814	-1.814	0.000	0.000	0.000	0.000
239	A	320	ALA	0	-0.015	-0.001	6.865	0.777	0.777	0.000	0.000	0.000	0.000
240	A	321	ASP	-1	-0.797	-0.871	8.475	-18.868	-18.868	0.000	0.000	0.000	0.000
241	A	322	GLN	0	0.024	0.010	11.245	2.609	2.609	0.000	0.000	0.000	0.000
242	A	323	GLU	-1	-0.754	-0.847	13.950	-14.079	-14.079	0.000	0.000	0.000	0.000
243	A	324	SER	0	-0.017	-0.014	16.174	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	325	ASN	0	-0.025	-0.025	8.945	-0.690	-0.690	0.000	0.000	0.000	0.000
245	A	326	PRO	0	0.001	0.025	11.247	-0.749	-0.749	0.000	0.000	0.000	0.000
247	A	328	ALA	0	0.013	0.014	8.410	-0.721	-0.721	0.000	0.000	0.000	0.000
248	A	329	ARG	1	0.884	0.920	10.977	15.865	15.865	0.000	0.000	0.000	0.000
249	A	330	ALA	0	0.054	0.029	14.709	-0.425	-0.425	0.000	0.000	0.000	0.000
250	A	331	ASN	0	-0.012	-0.005	16.229	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	332	ASN	0	-0.054	-0.055	9.855	1.118	1.118	0.000	0.000	0.000	0.000
252	A	333	VAL	0	-0.022	0.002	12.694	-1.266	-1.266	0.000	0.000	0.000	0.000
253	A	334	ALA	0	-0.002	0.012	14.527	1.045	1.045	0.000	0.000	0.000	0.000
254	A	335	PHE	0	0.041	0.006	16.666	-0.403	-0.403	0.000	0.000	0.000	0.000
255	A	336	THR	0	0.001	0.002	18.927	0.178	0.178	0.000	0.000	0.000	0.000
256	A	337	GLY	0	0.022	0.016	21.165	0.498	0.498	0.000	0.000	0.000	0.000
257	A	338	ASN	0	-0.031	-0.019	23.437	-0.282	-0.282	0.000	0.000	0.000	0.000
258	A	339	ALA	0	0.009	0.006	22.125	-0.204	-0.204	0.000	0.000	0.000	0.000
259	A	340	TRP	0	-0.038	-0.028	19.576	0.597	0.597	0.000	0.000	0.000	0.000
260	A	341	THR	0	0.016	0.006	19.537	0.490	0.490	0.000	0.000	0.000	0.000
261	A	342	ARG	1	0.931	0.961	21.150	10.450	10.450	0.000	0.000	0.000	0.000
262	A	343	ASP	-1	-0.816	-0.876	19.652	-12.454	-12.454	0.000	0.000	0.000	0.000
263	A	344	ILE	0	-0.025	-0.012	13.180	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	345	SER	0	-0.035	-0.038	15.845	-0.184	-0.184	0.000	0.000	0.000	0.000
265	A	346	HIS	1	0.855	0.895	15.948	13.872	13.872	0.000	0.000	0.000	0.000
266	A	347	GLY	0	0.007	-0.005	13.982	0.643	0.643	0.000	0.000	0.000	0.000
267	A	348	GLU	-1	-0.750	-0.807	11.938	-16.881	-16.881	0.000	0.000	0.000	0.000
268	A	349	LEU	0	-0.044	-0.020	5.112	-0.167	-0.167	0.000	0.000	0.000	0.000
269	A	350	ILE	0	-0.074	-0.040	9.373	1.275	1.275	0.000	0.000	0.000	0.000
270	A	351	ARG	1	0.783	0.872	9.077	15.441	15.441	0.000	0.000	0.000	0.000
271	A	352	SER	0	-0.064	-0.061	9.463	0.874	0.874	0.000	0.000	0.000	0.000
272	A	353	GLY	0	0.006	0.000	11.097	1.218	1.218	0.000	0.000	0.000	0.000
273	A	354	ASN	0	-0.021	-0.040	14.007	-0.917	-0.917	0.000	0.000	0.000	0.000
274	A	355	ASP	-1	-0.818	-0.875	16.508	-16.018	-16.018	0.000	0.000	0.000	0.000
275	A	356	GLN	0	0.074	0.026	16.246	-0.296	-0.296	0.000	0.000	0.000	0.000
276	A	357	THR	0	-0.082	-0.064	13.945	-0.434	-0.434	0.000	0.000	0.000	0.000
277	A	358	LEU	0	-0.052	-0.010	11.552	-1.275	-1.275	0.000	0.000	0.000	0.000
278	A	359	PRO	0	0.010	0.025	9.602	-1.772	-1.772	0.000	0.000	0.000	0.000
280	A	361	SER	0	0.107	0.063	6.274	-4.306	-4.306	0.000	0.000	0.000	0.000
283	A	364	ASN	0	0.008	-0.013	5.598	4.269	4.269	0.000	0.000	0.000	0.000
285	A	366	ARG	1	0.960	0.969	6.277	23.969	23.969	0.000	0.000	0.000	0.000
286	A	367	TYR	0	-0.005	-0.004	8.735	-0.240	-0.240	0.000	0.000	0.000	0.000
287	A	368	LEU	0	-0.011	0.010	10.448	1.010	1.010	0.000	0.000	0.000	0.000
288	A	369	TYR	0	-0.049	-0.034	13.699	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	370	GLN	0	0.043	0.026	15.586	1.037	1.037	0.000	0.000	0.000	0.000
290	A	371	GLY	0	0.031	0.006	18.704	-0.426	-0.426	0.000	0.000	0.000	0.000
291	A	372	LEU	0	-0.035	-0.027	20.785	0.390	0.390	0.000	0.000	0.000	0.000
292	A	373	ASP	-1	-0.758	-0.863	24.401	-9.871	-9.871	0.000	0.000	0.000	0.000
293	A	374	PRO	0	-0.011	-0.004	25.286	0.074	0.074	0.000	0.000	0.000	0.000
294	A	375	ASN	0	-0.073	-0.043	26.799	0.104	0.104	0.000	0.000	0.000	0.000
295	A	376	SER	0	-0.069	-0.043	28.264	0.344	0.344	0.000	0.000	0.000	0.000
296	A	377	GLY	0	0.016	0.002	30.143	-0.145	-0.145	0.000	0.000	0.000	0.000
297	A	378	GLY	0	0.001	0.010	32.316	0.097	0.097	0.000	0.000	0.000	0.000
298	A	379	ASP	-1	-0.870	-0.930	32.730	-8.230	-8.230	0.000	0.000	0.000	0.000
299	A	380	TYR	0	0.038	0.013	23.035	-0.067	-0.067	0.000	0.000	0.000	0.000
300	A	381	ASN	0	0.018	-0.001	28.897	-0.501	-0.501	0.000	0.000	0.000	0.000
301	A	382	SER	0	-0.062	-0.038	30.739	0.077	0.077	0.000	0.000	0.000	0.000
302	A	383	LEU	0	-0.003	0.022	27.242	0.023	0.023	0.000	0.000	0.000	0.000
303	A	384	PRO	0	0.012	0.019	28.525	-0.169	-0.169	0.000	0.000	0.000	0.000
304	A	385	TRP	0	-0.022	-0.019	21.146	-0.324	-0.324	0.000	0.000	0.000	0.000
305	A	386	LYS	1	0.894	0.937	23.503	10.433	10.433	0.000	0.000	0.000	0.000
306	A	387	LEU	0	0.033	0.021	19.392	-0.407	-0.407	0.000	0.000	0.000	0.000
307	A	388	GLY	0	0.005	0.007	18.249	0.525	0.525	0.000	0.000	0.000	0.000
308	A	389	LEU	0	-0.003	-0.002	13.357	-0.511	-0.511	0.000	0.000	0.000	0.000
309	A	390	LEU	0	-0.022	0.004	10.678	0.331	0.331	0.000	0.000	0.000	0.000
310	A	391	THR	0	0.020	-0.007	10.654	-0.679	-0.679	0.000	0.000	0.000	0.000
312	A	393	THR	0	-0.055	-0.051	8.620	0.609	0.609	0.000	0.000	0.000	0.000
313	A	394	ASN	0	-0.025	-0.027	6.962	0.834	0.834	0.000	0.000	0.000	0.000
314	A	395	SER	0	0.007	0.001	5.695	-7.085	-7.085	0.000	0.000	0.000	0.000
316	A	398	ALA	-1	-0.873	-0.918	7.500	-29.810	-29.810	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:LEU)