FMO DATABASE

FMODB ID: 1999Z

Calculation Name: 2PL5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8F4I0

Base Structure: X-ray

Registration Date: 2025-10-05

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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5745565.711766
FMO2-HF: Nuclear repulsion	5605950.650372
FMO2-HF: Total energy	-139615.061393
FMO2-MP2: Total energy	-140020.964833

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-72.225	-68.554	7.77	-6.29	-5.152	-0.079

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.901

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	7	ILE	0	0.040	0.018	3.606	-9.564	-8.550	-0.006	-0.585	-0.423	-0.001
77	A	81	PRO	0	-0.024	-0.002	2.081	-2.285	-2.881	2.874	-0.966	-1.311	-0.008
78	A	82	GLY	0	0.027	0.001	1.958	-42.996	-40.029	4.881	-4.662	-3.187	-0.070
79	A	83	LYS	1	0.749	0.910	3.293	62.156	62.442	0.021	-0.077	-0.231	0.000
4	A	8	GLY	0	-0.003	0.016	6.147	3.530	3.530	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.021	-0.017	8.366	1.001	1.001	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.031	-0.018	10.540	-0.570	-0.570	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.900	-0.946	13.921	-15.818	-15.818	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.098	-0.061	17.688	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.905	0.968	17.895	18.047	18.047	0.000	0.000	0.000	0.000
10	A	14	TYR	0	0.032	0.002	22.116	0.021	0.021	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.026	0.002	25.633	0.103	0.103	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.928	-0.966	27.437	-9.549	-9.549	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.010	-0.007	28.411	0.095	0.095	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.925	0.947	33.819	7.831	7.831	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.877	-0.937	37.316	-7.551	-7.551	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.026	-0.008	33.398	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.000	0.010	37.268	0.061	0.061	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.034	-0.012	36.514	-0.213	-0.213	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.024	-0.048	37.898	0.328	0.328	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.046	-0.020	40.717	0.177	0.177	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.002	0.004	43.190	0.181	0.181	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.030	-0.002	41.858	0.127	0.127	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.013	-0.020	40.788	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.032	0.000	34.814	0.023	0.023	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.013	-0.018	38.497	0.025	0.025	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.042	0.027	35.408	0.192	0.192	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.063	-0.033	32.236	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.044	0.018	28.657	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.019	-0.001	24.883	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.021	0.015	23.866	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	35	TYR	0	0.004	-0.032	19.869	-0.465	-0.465	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.717	-0.794	15.449	-20.557	-20.557	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.018	-0.018	15.496	0.845	0.845	0.000	0.000	0.000	0.000
34	A	38	TYR	0	0.006	-0.022	9.955	-1.275	-1.275	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.066	0.034	10.432	0.092	0.092	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.030	-0.013	11.131	1.847	1.847	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.035	0.009	14.370	0.016	0.016	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.002	-0.006	17.706	0.521	0.521	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.010	-0.005	19.496	0.395	0.395	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.021	-0.014	22.709	0.699	0.699	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.905	0.952	22.147	13.627	13.627	0.000	0.000	0.000	0.000
42	A	46	ASN	0	0.090	0.047	21.470	-0.624	-0.624	0.000	0.000	0.000	0.000
43	A	47	ASN	0	-0.013	-0.016	15.176	1.083	1.083	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.029	0.023	16.481	-1.275	-1.275	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.015	-0.010	14.401	0.680	0.680	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.017	0.006	17.175	-0.633	-0.633	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.011	-0.007	14.675	0.019	0.019	0.000	0.000	0.000	0.000
48	A	52	CYS	0	0.009	0.015	18.168	0.216	0.216	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.018	0.011	20.476	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.073	0.028	21.283	0.718	0.718	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.037	0.011	23.241	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.031	-0.013	22.359	0.161	0.161	0.000	0.000	0.000	0.000
53	A	57	GLY	0	-0.006	0.005	20.677	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.853	-0.942	19.185	-15.784	-15.784	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.039	0.017	19.790	-0.473	-0.473	0.000	0.000	0.000	0.000
56	A	60	HIS	1	0.753	0.870	13.513	21.326	21.326	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.045	0.028	14.469	-0.398	-0.398	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.013	-0.018	9.211	-1.570	-1.570	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.018	0.004	8.953	1.598	1.598	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.063	-0.040	7.948	0.614	0.614	0.000	0.000	0.000	0.000
61	A	65	HIS	1	0.864	0.927	12.705	18.217	18.217	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.021	-0.007	15.822	0.812	0.812	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.019	-0.001	13.819	-1.092	-1.092	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.025	-0.016	14.899	0.149	0.149	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.823	-0.869	14.402	-18.352	-18.352	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.933	0.950	14.679	14.262	14.262	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.941	0.963	13.649	18.941	18.941	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.011	0.020	9.547	0.738	0.738	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.014	0.000	11.563	1.908	1.908	0.000	0.000	0.000	0.000
70	A	74	TRP	0	-0.043	-0.033	12.518	-1.560	-1.560	0.000	0.000	0.000	0.000
71	A	75	TRP	0	-0.001	-0.021	12.763	0.697	0.697	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.815	-0.900	6.856	-45.107	-45.107	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.852	-0.928	7.162	-37.625	-37.625	0.000	0.000	0.000	0.000
74	A	78	TYR	0	-0.039	-0.045	7.659	-2.309	-2.309	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.010	0.017	8.631	0.357	0.357	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.011	-0.001	5.161	-2.939	-2.939	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.008	-0.008	6.483	1.908	1.908	0.000	0.000	0.000	0.000
81	A	85	PHE	0	0.055	0.023	10.067	1.821	1.821	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.764	-0.874	6.787	-43.815	-43.815	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.043	0.013	6.643	1.057	1.057	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.099	-0.050	5.317	0.442	0.442	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.070	-0.031	8.874	4.247	4.247	0.000	0.000	0.000	0.000
86	A	90	TYR	0	0.005	0.005	11.483	1.886	1.886	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.029	-0.018	12.202	-1.675	-1.675	0.000	0.000	0.000	0.000
88	A	92	ILE	0	0.011	0.005	11.010	1.280	1.280	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.025	0.013	14.021	-0.480	-0.480	0.000	0.000	0.000	0.000
90	A	94	CYS	0	-0.061	-0.012	16.365	0.193	0.193	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.027	-0.004	18.204	0.447	0.447	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.014	-0.012	21.659	0.405	0.405	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.026	0.029	24.169	0.346	0.346	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.056	0.024	27.268	0.095	0.095	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.006	-0.006	30.750	0.085	0.085	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.007	0.016	28.508	0.099	0.099	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.045	-0.030	28.108	0.225	0.225	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.857	0.933	23.474	13.258	13.258	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.025	0.014	24.281	-0.609	-0.609	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.005	-0.020	26.478	0.078	0.078	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.002	0.011	28.494	0.177	0.177	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.065	0.023	32.230	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.047	-0.005	33.333	0.195	0.195	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.003	-0.006	30.539	0.191	0.191	0.000	0.000	0.000	0.000
105	A	109	SER	0	0.003	0.013	33.082	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	110	ILE	0	0.019	0.011	34.928	0.201	0.201	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.024	0.018	37.934	0.009	0.009	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.007	-0.010	41.325	0.067	0.067	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.928	-0.946	43.019	-6.625	-6.625	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.039	-0.040	44.832	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.018	-0.002	42.016	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.032	0.025	40.854	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	117	PRO	0	0.017	0.014	37.029	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.030	0.024	37.960	0.267	0.267	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.007	0.005	38.426	0.237	0.237	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.011	-0.043	39.515	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.754	0.861	41.802	7.638	7.638	0.000	0.000	0.000	0.000
118	A	122	PHE	0	0.001	0.018	34.709	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.022	0.023	38.723	0.124	0.124	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.013	-0.023	38.538	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.007	0.003	33.783	0.078	0.078	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.007	-0.028	35.683	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.048	0.014	29.949	-0.233	-0.233	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.074	0.033	31.632	-0.331	-0.331	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.795	-0.851	33.419	-8.888	-8.888	0.000	0.000	0.000	0.000
126	A	130	MET	0	-0.052	-0.021	28.893	-0.289	-0.289	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.032	0.021	28.023	-0.368	-0.368	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.933	0.972	29.627	8.807	8.807	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.000	-0.004	29.768	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.005	-0.006	24.864	-0.280	-0.280	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.827	0.908	26.143	10.311	10.311	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.024	0.024	28.316	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.015	0.006	22.088	-0.124	-0.124	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.004	0.000	22.751	-0.333	-0.333	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.824	-0.897	24.919	-10.375	-10.375	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.075	-0.048	26.181	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.036	-0.016	20.712	-0.218	-0.218	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.042	-0.019	23.874	-0.343	-0.343	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.081	-0.046	20.961	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.923	-0.952	25.396	-10.010	-10.010	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.880	0.933	25.822	11.445	11.445	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.001	0.009	20.675	-0.423	-0.423	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.007	0.007	17.625	0.616	0.616	0.000	0.000	0.000	0.000
144	A	148	CYS	0	-0.070	-0.033	18.464	0.507	0.507	0.000	0.000	0.000	0.000
145	A	149	VAL	0	0.048	0.040	20.263	-0.343	-0.343	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.024	0.003	17.902	0.292	0.292	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.031	0.013	19.822	-0.343	-0.343	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.032	0.024	20.555	0.336	0.336	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.010	-0.010	21.675	0.188	0.188	0.000	0.000	0.000	0.000
150	A	154	MET	0	-0.004	0.016	25.020	0.245	0.245	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.008	0.015	22.742	0.207	0.207	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.002	-0.002	23.803	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	157	MET	0	-0.017	0.007	25.231	0.227	0.227	0.000	0.000	0.000	0.000
154	A	158	GLN	0	-0.001	-0.007	24.908	0.098	0.098	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.021	0.009	23.660	0.181	0.181	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.001	-0.004	25.670	0.181	0.181	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.777	-0.854	29.145	-9.325	-9.325	0.000	0.000	0.000	0.000
158	A	162	TRP	0	0.005	-0.027	25.679	0.293	0.293	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.083	-0.059	28.265	0.210	0.210	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.018	-0.018	29.698	0.251	0.251	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.008	0.014	32.233	0.269	0.269	0.000	0.000	0.000	0.000
162	A	166	TYR	0	-0.009	-0.022	29.856	0.185	0.185	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.056	0.045	30.153	-0.410	-0.410	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.009	-0.008	31.085	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.032	-0.019	28.025	0.008	0.008	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.010	0.007	24.519	-0.542	-0.542	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.033	-0.017	23.458	0.644	0.644	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.045	-0.015	21.497	0.666	0.666	0.000	0.000	0.000	0.000
169	A	173	CYS	0	0.001	0.007	23.381	-0.196	-0.196	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.005	-0.005	18.156	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.020	0.007	22.075	-0.186	-0.186	0.000	0.000	0.000	0.000
172	A	176	MET	0	-0.019	-0.009	17.768	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.025	0.009	22.866	0.070	0.070	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.013	-0.023	24.969	0.258	0.258	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.029	-0.039	27.677	0.264	0.264	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.038	0.029	31.345	-0.179	-0.179	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.827	-0.889	33.880	-7.897	-7.897	0.000	0.000	0.000	0.000
178	A	182	HIS	0	-0.004	0.016	32.130	-0.452	-0.452	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.013	-0.018	35.802	0.345	0.345	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.033	-0.005	37.958	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	185	MET	0	-0.016	0.013	34.374	0.020	0.020	0.000	0.000	0.000	0.000
182	A	186	GLN	0	0.095	0.071	31.470	0.283	0.283	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.010	0.012	35.350	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.022	-0.007	38.029	0.053	0.053	0.000	0.000	0.000	0.000
185	A	189	PHE	0	-0.002	-0.013	34.480	0.067	0.067	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.001	-0.013	32.979	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.844	-0.896	35.892	-7.706	-7.706	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.007	-0.005	38.703	0.154	0.154	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.023	0.013	36.172	0.072	0.072	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.738	0.826	36.813	8.508	8.508	0.000	0.000	0.000	0.000
191	A	195	GLN	0	-0.018	-0.029	39.228	0.206	0.206	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.010	0.024	38.828	0.161	0.161	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.065	-0.029	35.495	0.045	0.045	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.045	-0.025	40.000	0.097	0.097	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.050	-0.032	43.433	0.187	0.187	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.789	-0.888	40.723	-7.760	-7.760	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.005	-0.013	43.597	0.036	0.036	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.061	-0.029	41.263	0.270	0.270	0.000	0.000	0.000	0.000
199	A	203	TRP	0	0.052	0.030	39.930	-0.156	-0.156	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.928	0.956	43.571	6.965	6.965	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.004	0.003	46.155	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.067	0.047	41.789	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.033	-0.008	41.675	-0.166	-0.166	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.106	-0.092	36.380	0.207	0.207	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.868	-0.955	39.445	-8.251	-8.251	0.000	0.000	0.000	0.000
206	A	210	GLU	-1	-0.951	-0.963	39.447	-7.300	-7.300	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.021	-0.019	40.580	-0.291	-0.291	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.053	0.039	36.222	0.164	0.164	0.000	0.000	0.000	0.000
209	A	213	PRO	0	-0.007	0.012	38.355	0.034	0.034	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.883	0.927	35.624	8.223	8.223	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.961	0.987	36.098	7.448	7.448	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.049	0.022	37.745	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.010	-0.011	32.015	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	218	ALA	0	-0.029	-0.011	32.949	-0.274	-0.274	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.015	-0.007	33.443	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	220	ALA	0	0.001	0.005	34.458	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.807	0.892	25.165	11.627	11.627	0.000	0.000	0.000	0.000
218	A	222	MET	0	0.004	0.014	30.048	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.009	0.004	31.691	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.027	0.029	28.261	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	225	HIS	0	0.001	-0.007	26.077	0.023	0.023	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.038	-0.024	28.243	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.043	-0.046	29.695	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	228	TYR	0	0.030	0.030	20.162	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.023	-0.004	26.172	-0.290	-0.290	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.067	0.029	27.684	0.334	0.334	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.878	-0.943	29.554	-9.029	-9.029	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.893	-0.944	31.217	-9.228	-9.228	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.814	0.878	27.453	10.774	10.774	0.000	0.000	0.000	0.000
230	A	234	MET	0	-0.003	0.013	31.044	0.149	0.149	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.884	0.929	33.649	8.303	8.303	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.853	-0.916	31.008	-9.819	-9.819	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.931	0.977	32.319	9.602	9.602	0.000	0.000	0.000	0.000
234	A	238	PHE	0	-0.040	-0.025	34.826	0.206	0.206	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.002	0.027	37.949	0.257	0.257	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.928	0.939	39.810	7.257	7.257	0.000	0.000	0.000	0.000
237	A	241	ASN	0	-0.023	-0.009	43.462	0.299	0.299	0.000	0.000	0.000	0.000
238	A	242	PRO	0	0.048	0.042	43.801	-0.173	-0.173	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.026	0.002	42.783	0.029	0.029	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.953	0.977	45.104	6.586	6.586	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.032	0.022	47.660	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	246	ASN	0	0.050	0.025	49.411	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	247	ILE	0	0.069	0.038	46.380	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.007	0.008	46.716	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.037	-0.039	47.679	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	250	THR	0	-0.059	-0.040	43.779	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.876	-0.925	42.201	-7.439	-7.439	0.000	0.000	0.000	0.000
248	A	252	PHE	0	-0.021	-0.004	40.995	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.022	-0.019	43.151	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.029	-0.008	41.717	0.024	0.024	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.040	0.012	39.374	-0.208	-0.208	0.000	0.000	0.000	0.000
252	A	256	SER	0	-0.043	-0.022	38.644	-0.240	-0.240	0.000	0.000	0.000	0.000
253	A	257	TYR	0	0.032	0.007	34.123	-0.208	-0.208	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.009	0.005	34.100	-0.316	-0.316	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.018	0.010	33.871	-0.239	-0.239	0.000	0.000	0.000	0.000
256	A	260	TYR	0	0.001	-0.008	31.550	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	261	GLN	0	-0.064	-0.035	29.096	-0.528	-0.528	0.000	0.000	0.000	0.000
258	A	262	GLY	0	-0.013	0.004	28.094	-0.334	-0.334	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.833	-0.886	25.475	-12.353	-12.353	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.011	-0.012	25.768	0.447	0.447	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.043	0.000	28.184	-0.107	-0.107	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.027	-0.011	25.241	0.243	0.243	0.000	0.000	0.000	0.000
263	A	267	ASP	-1	-0.886	-0.935	23.150	-13.958	-13.958	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.855	0.929	25.404	10.926	10.926	0.000	0.000	0.000	0.000
265	A	269	PHE	0	0.052	0.014	23.710	-0.277	-0.277	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.723	-0.860	29.164	-8.997	-8.997	0.000	0.000	0.000	0.000
267	A	271	ALA	0	-0.007	0.003	32.574	-0.115	-0.115	0.000	0.000	0.000	0.000
268	A	272	ASN	0	0.034	0.004	35.468	0.235	0.235	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.046	-0.038	31.048	-0.134	-0.134	0.000	0.000	0.000	0.000
270	A	274	TYR	0	0.029	0.017	31.469	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.002	0.016	33.193	0.033	0.033	0.000	0.000	0.000	0.000
272	A	276	TYR	0	-0.022	-0.020	34.607	0.003	0.003	0.000	0.000	0.000	0.000
273	A	277	VAL	0	0.017	0.010	28.987	0.014	0.014	0.000	0.000	0.000	0.000
274	A	278	THR	0	-0.011	-0.023	32.283	0.118	0.118	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.861	0.931	33.828	7.991	7.991	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.006	0.008	33.106	0.158	0.158	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.014	-0.018	29.546	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	282	ASP	-1	-0.742	-0.846	33.521	-8.845	-8.845	0.000	0.000	0.000	0.000
279	A	283	HIS	0	-0.041	-0.011	36.858	0.294	0.294	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.036	-0.035	33.025	0.068	0.068	0.000	0.000	0.000	0.000
281	A	285	SER	0	-0.017	-0.048	36.465	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.014	0.008	33.635	0.110	0.110	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.037	0.026	37.791	0.119	0.119	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.877	0.912	38.427	7.484	7.484	0.000	0.000	0.000	0.000
285	A	289	GLY	0	0.019	0.003	40.144	0.222	0.222	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.942	0.967	41.239	6.558	6.558	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.933	-0.950	42.795	-7.227	-7.227	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.004	0.026	35.122	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	293	THR	0	-0.007	-0.023	38.046	-0.174	-0.174	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.017	-0.009	39.566	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.002	0.018	37.776	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.025	-0.007	32.861	-0.153	-0.153	0.000	0.000	0.000	0.000
293	A	297	SER	0	-0.037	-0.025	35.585	-0.155	-0.155	0.000	0.000	0.000	0.000
294	A	298	ASN	0	-0.017	-0.006	36.197	0.073	0.073	0.000	0.000	0.000	0.000
295	A	299	ALA	0	0.015	0.026	31.541	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.033	-0.027	31.573	0.107	0.107	0.000	0.000	0.000	0.000
297	A	301	CYS	0	-0.058	-0.005	26.632	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.753	0.858	21.511	13.975	13.975	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.045	-0.007	25.416	-0.550	-0.550	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.007	0.008	20.131	0.076	0.076	0.000	0.000	0.000	0.000
301	A	305	VAL	0	0.000	-0.001	23.850	-0.277	-0.277	0.000	0.000	0.000	0.000
302	A	306	VAL	0	-0.011	-0.008	20.773	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	307	SER	0	0.037	0.026	23.877	0.126	0.126	0.000	0.000	0.000	0.000
304	A	308	TYR	0	0.002	-0.043	18.968	-0.176	-0.176	0.000	0.000	0.000	0.000
305	A	309	SER	0	0.032	0.009	25.175	0.198	0.198	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.089	-0.052	26.511	0.603	0.603	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.815	-0.880	25.879	-11.640	-11.640	0.000	0.000	0.000	0.000
308	A	312	TRP	0	-0.010	-0.025	27.794	0.422	0.422	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.025	-0.004	28.438	0.383	0.383	0.000	0.000	0.000	0.000
310	A	314	TYR	0	-0.086	-0.074	27.744	0.189	0.189	0.000	0.000	0.000	0.000
311	A	315	PRO	0	0.004	0.030	28.885	-0.262	-0.262	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.045	-0.001	28.691	0.140	0.140	0.000	0.000	0.000	0.000
313	A	317	ALA	0	-0.058	-0.023	30.620	0.056	0.056	0.000	0.000	0.000	0.000
314	A	318	GLN	0	0.036	0.000	31.856	-0.077	-0.077	0.000	0.000	0.000	0.000
315	A	319	SER	0	0.016	0.010	28.396	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	320	ARG	1	0.940	0.975	30.546	9.521	9.521	0.000	0.000	0.000	0.000
317	A	321	GLU	-1	-0.801	-0.885	33.233	-8.061	-8.061	0.000	0.000	0.000	0.000
318	A	322	ILE	0	0.017	0.011	29.951	0.156	0.156	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.001	0.001	30.047	0.053	0.053	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.905	0.945	32.755	8.176	8.176	0.000	0.000	0.000	0.000
321	A	325	SER	0	-0.021	-0.016	36.046	0.324	0.324	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.025	-0.009	30.329	0.092	0.092	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.935	-0.973	34.330	-9.152	-9.152	0.000	0.000	0.000	0.000
324	A	328	ALA	0	-0.055	-0.028	36.373	0.187	0.187	0.000	0.000	0.000	0.000
325	A	329	ALA	0	-0.037	-0.016	36.763	0.221	0.221	0.000	0.000	0.000	0.000
326	A	330	ASP	-1	-0.969	-0.974	37.482	-8.465	-8.465	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.785	0.900	32.330	8.817	8.817	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.922	0.956	27.823	10.889	10.889	0.000	0.000	0.000	0.000
329	A	333	VAL	0	0.019	0.010	28.519	-0.408	-0.408	0.000	0.000	0.000	0.000
330	A	334	PHE	0	-0.021	0.007	24.865	0.114	0.114	0.000	0.000	0.000	0.000
331	A	335	TYR	0	-0.003	-0.025	26.922	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	336	VAL	0	-0.015	-0.007	22.663	0.025	0.025	0.000	0.000	0.000	0.000
333	A	337	GLU	-1	-0.908	-0.950	25.344	-10.685	-10.685	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.031	-0.019	19.435	-0.114	-0.114	0.000	0.000	0.000	0.000
335	A	339	GLN	0	0.007	-0.011	23.559	0.061	0.061	0.000	0.000	0.000	0.000
336	A	340	SER	0	-0.026	-0.003	22.310	-0.574	-0.574	0.000	0.000	0.000	0.000
337	A	341	GLY	0	0.040	0.041	22.797	0.598	0.598	0.000	0.000	0.000	0.000
338	A	342	GLU	-1	-0.879	-0.914	21.558	-13.681	-13.681	0.000	0.000	0.000	0.000
339	A	343	GLY	0	0.008	0.002	24.808	0.095	0.095	0.000	0.000	0.000	0.000
340	A	344	HIS	0	-0.021	-0.016	25.225	0.219	0.219	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.855	-0.930	20.632	-14.209	-14.209	0.000	0.000	0.000	0.000
342	A	346	SER	0	-0.052	-0.065	19.611	-0.667	-0.667	0.000	0.000	0.000	0.000
343	A	347	PHE	0	-0.007	0.010	18.269	-0.872	-0.872	0.000	0.000	0.000	0.000
344	A	348	LEU	0	0.005	0.016	15.795	-1.297	-1.297	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.013	0.010	14.219	-1.696	-1.696	0.000	0.000	0.000	0.000
346	A	350	LYS	1	0.865	0.949	6.450	34.716	34.716	0.000	0.000	0.000	0.000
347	A	351	ASN	0	0.063	0.029	12.499	0.863	0.863	0.000	0.000	0.000	0.000
348	A	352	PRO	0	0.023	0.001	13.319	-0.478	-0.478	0.000	0.000	0.000	0.000
349	A	353	LYS	1	0.992	0.989	14.331	13.811	13.811	0.000	0.000	0.000	0.000
350	A	354	GLN	0	0.031	0.035	15.055	1.691	1.691	0.000	0.000	0.000	0.000
351	A	355	ILE	0	-0.029	-0.026	9.510	-0.413	-0.413	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.907	-0.950	13.036	-20.013	-20.013	0.000	0.000	0.000	0.000
353	A	357	ILE	0	0.003	0.000	15.513	0.182	0.182	0.000	0.000	0.000	0.000
354	A	358	LEU	0	-0.025	-0.010	14.172	0.351	0.351	0.000	0.000	0.000	0.000
355	A	359	LYS	1	0.851	0.917	8.106	32.542	32.542	0.000	0.000	0.000	0.000
356	A	360	GLY	0	0.081	0.042	14.271	0.447	0.447	0.000	0.000	0.000	0.000
357	A	361	PHE	0	-0.035	-0.016	17.807	0.656	0.656	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.050	-0.021	13.968	0.619	0.619	0.000	0.000	0.000	0.000
359	A	363	GLU	-1	-0.962	-0.968	16.014	-18.166	-18.166	0.000	0.000	0.000	0.000
360	A	364	ASN	0	0.046	0.024	17.648	1.072	1.072	0.000	0.000	0.000	0.000
361	A	365	PRO	0	-0.037	-0.019	21.397	0.053	0.053	0.000	0.000	0.000	0.000
362	A	366	ASN	-1	-0.894	-0.941	23.659	-11.295	-11.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)