FMO DATABASE

FMODB ID: 8QMRY

Calculation Name: 4L7Q-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L7Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NY42

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4353961.258939
FMO2-HF: Nuclear repulsion	4240931.965917
FMO2-HF: Total energy	-113029.293022
FMO2-MP2: Total energy	-113364.422003

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:LYS)

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

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.
-179.455	-176.141	0.403	-1.506	-2.211	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.786 / q_NPA : 1.874

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	ASN	0	-0.003	0.009	3.731	-5.707	-3.559	-0.013	-1.096	-1.039	-0.005
252	A	256	LEU	0	-0.044	-0.041	2.751	-6.710	-5.544	0.416	-0.410	-1.172	-0.005
4	A	8	GLU	-1	-0.911	-0.969	6.153	-56.961	-56.961	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.902	0.955	9.352	46.474	46.474	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.025	0.038	10.549	1.569	1.569	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.005	-0.010	11.777	3.222	3.222	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.004	0.002	14.658	-1.176	-1.176	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.018	0.013	17.038	1.374	1.374	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.008	-0.011	20.099	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.025	-0.011	23.379	0.368	0.368	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.000	0.006	26.174	0.431	0.431	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.017	-0.030	29.495	0.315	0.315	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.755	-0.887	32.573	-17.493	-17.493	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.037	-0.016	36.035	0.097	0.097	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.016	-0.016	38.633	0.196	0.196	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.883	-0.927	41.870	-13.252	-13.252	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.013	-0.002	40.691	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.856	0.921	41.254	14.505	14.505	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.043	0.022	40.622	-0.355	-0.355	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.877	-0.944	37.477	-15.978	-15.978	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.750	0.861	37.230	15.172	15.172	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.001	-0.006	36.813	0.698	0.698	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.053	-0.021	32.975	-0.237	-0.237	0.000	0.000	0.000	0.000
25	A	29	TYR	0	-0.019	-0.016	33.277	0.171	0.171	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.024	0.026	26.575	-0.389	-0.389	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.006	0.015	30.645	0.277	0.277	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.030	-0.012	29.270	-0.729	-0.729	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.062	-0.053	28.326	-0.853	-0.853	0.000	0.000	0.000	0.000
30	A	34	TYR	0	0.054	0.014	25.774	-0.672	-0.672	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.001	0.012	24.024	-1.025	-1.025	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.918	0.954	23.418	18.768	18.768	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.010	-0.006	22.544	-0.628	-0.628	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.014	0.009	19.050	-0.879	-0.879	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.892	-0.953	19.227	-27.300	-27.300	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.065	-0.031	20.472	-0.325	-0.325	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.015	0.018	17.963	0.154	0.154	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.007	0.002	16.399	-2.373	-2.373	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.007	-0.001	14.885	-2.901	-2.901	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.757	0.858	13.779	38.882	38.882	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.030	0.016	17.683	-0.930	-0.930	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.011	0.010	19.146	0.381	0.381	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.021	0.009	21.539	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.014	-0.013	22.489	0.008	0.008	0.000	0.000	0.000	0.000
45	A	49	MET	0	0.038	0.011	25.124	1.044	1.044	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.012	0.026	28.422	-0.357	-0.357	0.000	0.000	0.000	0.000
47	A	51	ASN	0	-0.004	0.003	30.982	0.045	0.045	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.827	0.913	28.410	21.328	21.328	0.000	0.000	0.000	0.000
49	A	53	SER	0	0.057	0.025	29.302	0.026	0.026	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.819	-0.922	26.764	-22.067	-22.067	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.901	-0.946	25.428	-23.251	-23.251	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.866	-0.918	24.238	-23.302	-23.302	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.023	-0.046	23.482	-1.028	-1.028	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.012	0.014	21.239	-1.914	-1.914	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.858	0.905	19.669	26.645	26.645	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.011	0.008	18.894	-1.633	-1.633	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.012	0.001	16.020	-1.829	-1.829	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.934	0.956	15.132	30.259	30.259	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.050	-0.011	14.071	-2.294	-2.294	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.062	-0.020	13.941	-1.879	-1.879	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.041	-0.043	9.881	0.067	0.067	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.071	0.027	12.360	-1.968	-1.968	0.000	0.000	0.000	0.000
63	A	67	VAL	0	-0.053	-0.014	15.292	1.080	1.080	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.007	0.006	19.149	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.017	-0.004	22.141	0.525	0.525	0.000	0.000	0.000	0.000
66	A	70	PRO	0	0.011	-0.002	25.763	0.184	0.184	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.063	0.044	28.323	0.265	0.265	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.053	-0.041	31.632	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.019	0.014	34.951	0.227	0.227	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.032	0.009	34.371	0.452	0.452	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.030	-0.007	37.011	-0.196	-0.196	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.046	0.026	33.644	-0.469	-0.469	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.907	-0.951	34.714	-16.179	-16.179	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.033	-0.015	37.098	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.001	-0.001	34.926	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.035	-0.002	33.949	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.036	-0.048	29.442	-0.584	-0.584	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.024	-0.012	30.045	-0.631	-0.631	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.865	0.942	30.873	16.955	16.955	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.034	0.021	27.315	-0.639	-0.639	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.040	0.010	25.839	-1.001	-1.001	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.010	0.005	25.754	-0.768	-0.768	0.000	0.000	0.000	0.000
83	A	87	ILE	0	-0.081	-0.035	24.152	-0.350	-0.350	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.022	-0.003	19.523	-1.012	-1.012	0.000	0.000	0.000	0.000
85	A	89	TYR	0	0.002	0.009	21.088	-1.173	-1.173	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.899	0.947	21.833	21.313	21.313	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.033	0.021	19.365	-0.594	-0.594	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.029	0.020	17.296	-1.711	-1.711	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.035	-0.001	17.276	-1.536	-1.536	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.942	-0.953	18.504	-29.579	-29.579	0.000	0.000	0.000	0.000
91	A	95	ALA	0	0.013	0.012	13.963	-0.931	-0.931	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.044	-0.053	13.394	-4.241	-4.241	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.043	-0.033	14.216	-0.732	-0.732	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.097	-0.052	14.811	1.136	1.136	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.016	-0.002	10.842	-2.086	-2.086	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.869	-0.901	9.175	-54.212	-54.212	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.054	-0.068	8.472	2.927	2.927	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.020	0.010	10.365	-2.179	-2.179	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.008	0.017	12.476	2.568	2.568	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.011	-0.012	15.365	0.617	0.617	0.000	0.000	0.000	0.000
101	A	105	TRP	0	0.029	0.009	19.183	-0.327	-0.327	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.020	0.007	21.643	0.424	0.424	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.025	-0.011	25.461	0.013	0.013	0.000	0.000	0.000	0.000
104	A	108	CYS	-1	-0.791	-0.801	28.104	-17.917	-17.917	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.011	-0.009	31.712	-0.195	-0.195	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.035	0.012	28.405	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	111	PHE	0	-0.042	-0.032	28.011	-0.671	-0.671	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.832	-0.915	29.080	-17.314	-17.314	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.010	0.012	28.995	0.098	0.098	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.019	0.004	24.006	-0.195	-0.195	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.081	-0.050	28.037	0.060	0.060	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.033	0.037	30.768	0.139	0.139	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.015	-0.011	27.030	0.078	0.078	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.059	-0.010	25.816	0.120	0.120	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.030	-0.033	28.703	0.339	0.339	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.020	-0.012	32.369	0.238	0.238	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.927	-0.973	34.203	-15.520	-15.520	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.030	0.004	35.911	-0.428	-0.428	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.037	-0.014	34.867	0.397	0.397	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.007	0.006	35.092	0.037	0.037	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.017	-0.023	39.082	0.457	0.457	0.000	0.000	0.000	0.000
122	A	126	HIS	0	0.023	0.012	41.104	-0.417	-0.417	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.007	-0.007	40.241	0.021	0.021	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.044	-0.012	42.791	0.017	0.017	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.034	-0.035	39.110	0.013	0.013	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.003	0.002	39.719	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.048	0.000	41.153	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.048	-0.011	39.847	0.362	0.362	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.012	0.002	37.734	-0.435	-0.435	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.021	-0.012	36.482	0.452	0.452	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.053	0.057	34.817	-0.513	-0.513	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.024	-0.007	29.286	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.824	-0.916	33.284	-16.216	-16.216	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.033	-0.037	27.903	-0.217	-0.217	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.046	-0.030	29.157	0.491	0.491	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.825	-0.913	30.636	-17.952	-17.952	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.935	-0.977	26.456	-21.103	-21.103	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.012	-0.009	25.146	-1.067	-1.067	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.832	0.920	24.410	17.876	17.876	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.011	-0.001	22.288	-0.372	-0.372	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.083	-0.029	21.097	-0.961	-0.961	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.770	0.862	15.155	31.111	31.111	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.017	-0.017	17.921	-0.629	-0.629	0.000	0.000	0.000	0.000
144	A	148	PHE	0	0.057	0.007	19.728	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.936	0.986	15.091	32.722	32.722	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.868	-0.961	15.380	-32.919	-32.919	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.004	0.003	18.672	0.767	0.767	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.031	-0.013	22.221	0.424	0.424	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.829	-0.914	24.862	-19.610	-19.610	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.905	-0.955	27.386	-17.861	-17.861	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.056	-0.010	25.292	0.580	0.580	0.000	0.000	0.000	0.000
152	A	156	MET	0	0.016	0.018	25.814	0.152	0.152	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.896	0.939	28.677	19.079	19.079	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.004	-0.001	31.607	0.558	0.558	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.010	-0.015	27.452	0.404	0.404	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.011	0.012	31.777	0.224	0.224	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.076	-0.051	33.934	0.575	0.575	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.823	-0.889	35.357	-16.756	-16.756	0.000	0.000	0.000	0.000
159	A	163	PRO	0	-0.013	-0.007	35.896	-0.369	-0.369	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.044	-0.030	31.803	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.023	-0.024	31.178	-0.483	-0.483	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.784	-0.881	33.393	-16.733	-16.733	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.025	-0.005	34.223	-0.561	-0.561	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.030	-0.044	36.296	0.371	0.371	0.000	0.000	0.000	0.000
165	A	169	HIS	1	0.851	0.917	35.819	16.843	16.843	0.000	0.000	0.000	0.000
166	A	170	GLN	0	-0.006	-0.003	37.960	0.228	0.228	0.000	0.000	0.000	0.000
167	A	171	TRP	0	0.038	0.033	38.240	0.439	0.439	0.000	0.000	0.000	0.000
168	A	172	SER	0	0.034	0.016	36.461	-0.516	-0.516	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.017	0.024	33.089	0.319	0.319	0.000	0.000	0.000	0.000
170	A	174	THR	0	0.074	0.027	36.350	-0.290	-0.290	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.001	-0.024	36.283	-0.366	-0.366	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.954	-0.963	37.192	-14.298	-14.298	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.019	-0.004	38.420	0.045	0.045	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.003	-0.008	29.139	-0.168	-0.168	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.066	-0.044	34.243	-0.485	-0.485	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.002	0.004	36.067	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	181	ASN	0	0.032	0.020	34.031	-0.464	-0.464	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.966	0.960	33.761	16.054	16.054	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.893	0.962	30.334	18.166	18.166	0.000	0.000	0.000	0.000
180	A	184	LEU	0	0.009	0.028	29.205	-0.786	-0.786	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.952	0.985	28.960	17.238	17.238	0.000	0.000	0.000	0.000
182	A	186	LYS	1	0.896	0.960	26.422	21.340	21.340	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.030	0.011	21.900	-0.656	-0.656	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.007	-0.014	23.828	-1.364	-1.364	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.905	0.956	20.622	26.424	26.424	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.007	-0.002	25.920	-0.339	-0.339	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.048	-0.010	22.850	0.033	0.033	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.035	0.003	27.485	0.055	0.055	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.075	-0.025	30.762	0.134	0.134	0.000	0.000	0.000	0.000
190	A	194	ASN	0	-0.024	-0.013	34.133	-0.631	-0.631	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.006	-0.024	36.919	0.258	0.258	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.766	-0.862	40.624	-14.231	-14.231	0.000	0.000	0.000	0.000
193	A	197	GLY	0	-0.027	-0.005	43.135	0.290	0.290	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.063	-0.025	45.448	0.275	0.275	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.015	-0.011	42.001	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.969	0.999	37.324	15.858	15.858	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.002	-0.006	35.288	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.015	-0.003	30.644	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	203	SER	0	0.017	-0.007	31.929	-0.152	-0.152	0.000	0.000	0.000	0.000
200	A	204	THR	0	0.023	0.005	25.538	-0.489	-0.489	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.041	-0.005	25.653	0.609	0.609	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.684	-0.829	20.270	-28.873	-28.873	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.014	0.012	20.284	1.021	1.021	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.064	-0.022	20.019	-1.359	-1.359	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.929	-0.971	18.508	-27.880	-27.880	0.000	0.000	0.000	0.000
206	A	210	PHE	0	0.018	0.008	16.565	-1.377	-1.377	0.000	0.000	0.000	0.000
207	A	211	PRO	0	-0.036	0.006	13.202	1.480	1.480	0.000	0.000	0.000	0.000
208	A	212	ILE	0	-0.006	-0.013	15.941	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	213	TYR	0	-0.037	-0.039	15.105	1.142	1.142	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.023	0.009	21.409	0.176	0.176	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.013	-0.001	25.021	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.044	-0.026	27.912	0.156	0.156	0.000	0.000	0.000	0.000
213	A	217	TRP	0	0.011	-0.001	27.630	0.508	0.508	0.000	0.000	0.000	0.000
214	A	218	HIS	1	0.784	0.810	30.033	18.299	18.299	0.000	0.000	0.000	0.000
215	A	219	PRO	0	-0.020	0.002	25.935	0.409	0.409	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.746	-0.884	27.241	-20.695	-20.695	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.894	0.955	28.397	18.193	18.193	0.000	0.000	0.000	0.000
218	A	222	ASN	0	0.007	-0.006	31.141	0.547	0.547	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.027	0.001	29.422	0.454	0.454	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.024	-0.021	26.426	0.301	0.301	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.781	-0.850	31.951	-18.152	-18.152	0.000	0.000	0.000	0.000
222	A	226	TRP	0	-0.040	-0.035	34.481	0.279	0.279	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.004	0.022	38.545	0.444	0.444	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.855	0.924	40.200	15.099	15.099	0.000	0.000	0.000	0.000
225	A	229	PRO	0	0.015	0.009	40.909	-0.284	-0.284	0.000	0.000	0.000	0.000
226	A	230	TYR	0	0.011	0.018	39.383	0.151	0.151	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.013	0.004	35.407	-0.378	-0.378	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.009	0.020	34.567	0.306	0.306	0.000	0.000	0.000	0.000
229	A	233	HIS	1	0.876	0.911	35.335	16.655	16.655	0.000	0.000	0.000	0.000
230	A	234	THR	0	0.075	0.047	35.352	0.050	0.050	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.026	-0.007	33.317	-0.518	-0.518	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.030	-0.030	31.021	-0.715	-0.715	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.052	0.043	30.330	-0.730	-0.730	0.000	0.000	0.000	0.000
234	A	238	ILE	0	0.010	0.000	29.539	-0.542	-0.542	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.935	0.963	26.931	19.637	19.637	0.000	0.000	0.000	0.000
236	A	240	THR	0	0.023	0.006	25.716	-0.966	-0.966	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.060	-0.016	25.555	-0.980	-0.980	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.030	0.022	20.057	-0.845	-0.845	0.000	0.000	0.000	0.000
239	A	243	TYR	0	0.028	0.000	20.333	-0.854	-0.854	0.000	0.000	0.000	0.000
240	A	244	MET	0	-0.034	0.001	20.388	-1.288	-1.288	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.018	0.022	20.387	-1.167	-1.167	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.060	-0.031	16.321	-2.445	-2.445	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.014	0.027	15.594	-2.557	-2.557	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.013	0.000	15.133	-2.489	-2.489	0.000	0.000	0.000	0.000
245	A	249	VAL	0	0.012	-0.002	13.767	-1.997	-1.997	0.000	0.000	0.000	0.000
246	A	250	ASN	0	-0.018	-0.006	11.674	-5.975	-5.975	0.000	0.000	0.000	0.000
247	A	251	GLU	-1	-0.788	-0.819	10.481	-46.922	-46.922	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.042	0.017	10.608	-3.242	-3.242	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.782	0.899	8.272	41.728	41.728	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.817	0.900	5.865	39.403	39.403	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.003	0.012	6.211	-5.535	-5.535	0.000	0.000	0.000	0.000
253	A	257	HIS	1	0.757	0.871	6.570	45.209	45.209	0.000	0.000	0.000	0.000
254	A	258	SER	0	0.019	0.017	9.818	-1.665	-1.665	0.000	0.000	0.000	0.000
255	A	259	PHE	0	0.041	0.010	11.877	1.635	1.635	0.000	0.000	0.000	0.000
256	A	260	ALA	0	-0.009	0.010	14.589	-1.303	-1.303	0.000	0.000	0.000	0.000
257	A	261	SER	0	0.011	0.010	16.361	0.115	0.115	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.026	0.005	15.684	-0.662	-0.662	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.812	-0.913	17.924	-27.671	-27.671	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.906	-0.937	19.440	-28.006	-28.006	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.802	-0.886	14.790	-37.821	-37.821	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.929	-0.973	18.983	-26.312	-26.312	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.881	0.947	21.991	25.011	25.011	0.000	0.000	0.000	0.000
264	A	268	ALA	0	-0.004	0.016	20.445	0.857	0.857	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.026	-0.011	18.323	0.192	0.192	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.017	-0.005	22.229	1.273	1.273	0.000	0.000	0.000	0.000
267	A	271	TYR	0	-0.030	-0.020	21.350	0.525	0.525	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.091	-0.049	24.933	1.213	1.213	0.000	0.000	0.000	0.000
269	A	273	TYR	0	-0.008	0.002	26.356	1.166	1.166	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.958	0.965	30.178	17.740	17.740	0.000	0.000	0.000	0.000
271	A	275	PRO	0	-0.032	-0.001	31.486	0.287	0.287	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.813	-0.889	33.853	-15.386	-15.386	0.000	0.000	0.000	0.000
273	A	277	TYR	0	-0.065	-0.042	36.972	-0.205	-0.205	0.000	0.000	0.000	0.000
274	A	278	THR	0	-0.009	-0.027	38.167	0.245	0.245	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.004	0.015	40.028	0.161	0.161	0.000	0.000	0.000	0.000
276	A	280	ILE	0	-0.044	-0.009	40.868	0.215	0.215	0.000	0.000	0.000	0.000
277	A	281	GLN	0	0.035	0.013	42.651	0.238	0.238	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.014	-0.003	39.755	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.010	-0.004	38.716	0.102	0.102	0.000	0.000	0.000	0.000
280	A	284	PHE	0	-0.035	-0.017	34.111	-0.433	-0.433	0.000	0.000	0.000	0.000
281	A	285	GLU	-1	-0.778	-0.917	35.433	-15.715	-15.715	0.000	0.000	0.000	0.000
282	A	286	GLN	0	0.019	0.000	33.441	-0.127	-0.127	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.021	0.003	33.219	-0.611	-0.611	0.000	0.000	0.000	0.000
284	A	288	TYR	0	0.029	0.020	28.366	0.341	0.341	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.009	-0.005	32.654	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	290	PHE	0	0.010	-0.005	28.895	-0.442	-0.442	0.000	0.000	0.000	0.000
287	A	291	ASN	-1	-0.869	-0.918	33.914	-17.364	-17.364	0.000	0.000	0.000	0.000

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