FMO DATABASE

FMODB ID: 5Y2VZ

Calculation Name: 3EU9-C-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EU9

Chain ID: C

ChEMBL ID:

UniProt ID: Q8IUH5

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2625610.405856
FMO2-HF: Nuclear repulsion	2536540.907826
FMO2-HF: Total energy	-89069.49803
FMO2-MP2: Total energy	-89327.271942

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:59:TRP)

Summations of interaction energy for fragment #1(A:59:TRP)

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.
57.492	68.534	8.146	-5.22	-13.969	-0.008

Interaction energy analysis for fragmet #1(A:59:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.922

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	61	ILE	0	0.100	0.042	2.956	-8.128	-5.530	0.421	-1.475	-1.544	-0.010
5	A	63	LYS	1	0.865	0.919	2.074	33.364	35.148	2.880	-1.343	-3.320	-0.004
6	A	64	ALA	0	-0.016	-0.001	2.671	0.783	2.227	0.321	-0.484	-1.281	-0.004
7	A	65	THR	0	0.022	0.003	3.883	5.173	5.361	0.011	-0.032	-0.167	0.000
9	A	67	TYR	0	-0.014	-0.013	2.819	-1.754	1.927	2.493	-1.122	-5.053	0.012
11	A	69	ILE	0	-0.018	-0.009	2.387	-0.665	-0.170	2.002	-0.527	-1.970	-0.001
14	A	72	ARG	1	0.892	0.961	3.324	52.939	53.791	0.018	-0.237	-0.634	-0.001
4	A	62	VAL	0	0.015	0.043	5.734	2.712	2.712	0.000	0.000	0.000	0.000
8	A	66	GLN	0	0.009	0.012	6.626	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	68	GLY	0	0.004	0.006	7.021	1.009	1.009	0.000	0.000	0.000	0.000
12	A	70	TYR	0	0.037	0.006	6.250	-2.319	-2.319	0.000	0.000	0.000	0.000
13	A	71	GLU	-1	-0.771	-0.881	9.213	-23.112	-23.112	0.000	0.000	0.000	0.000
15	A	73	CYS	0	-0.051	-0.032	6.574	-2.098	-2.098	0.000	0.000	0.000	0.000
16	A	74	ARG	1	0.815	0.893	7.740	21.445	21.445	0.000	0.000	0.000	0.000
17	A	75	GLU	-1	-0.891	-0.939	8.019	-27.924	-27.924	0.000	0.000	0.000	0.000
18	A	76	LEU	0	-0.058	-0.035	5.073	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	77	VAL	0	-0.023	-0.012	9.482	1.844	1.844	0.000	0.000	0.000	0.000
20	A	78	GLU	-1	-0.924	-0.951	12.532	-18.157	-18.157	0.000	0.000	0.000	0.000
21	A	79	ALA	0	-0.030	-0.012	11.413	1.213	1.213	0.000	0.000	0.000	0.000
22	A	80	GLY	0	0.001	0.005	13.499	0.464	0.464	0.000	0.000	0.000	0.000
23	A	81	TYR	0	-0.071	-0.034	10.916	-0.188	-0.188	0.000	0.000	0.000	0.000
24	A	82	ASP	-1	-0.821	-0.911	13.436	-15.967	-15.967	0.000	0.000	0.000	0.000
25	A	83	VAL	0	-0.026	-0.031	13.598	-0.837	-0.837	0.000	0.000	0.000	0.000
26	A	84	ARG	1	0.812	0.892	15.103	13.601	13.601	0.000	0.000	0.000	0.000
27	A	85	GLN	0	-0.019	0.004	14.189	1.237	1.237	0.000	0.000	0.000	0.000
28	A	86	PRO	0	-0.031	-0.016	14.078	-1.299	-1.299	0.000	0.000	0.000	0.000
29	A	87	ASP	-1	-0.810	-0.902	11.541	-21.460	-21.460	0.000	0.000	0.000	0.000
30	A	88	LYS	1	0.822	0.870	13.106	19.088	19.088	0.000	0.000	0.000	0.000
31	A	89	GLU	-1	-0.788	-0.863	15.070	-16.824	-16.824	0.000	0.000	0.000	0.000
32	A	90	ASN	0	-0.006	-0.005	17.240	0.373	0.373	0.000	0.000	0.000	0.000
33	A	91	VAL	0	-0.011	0.004	13.994	0.622	0.622	0.000	0.000	0.000	0.000
34	A	92	THR	0	0.045	0.034	13.933	-1.101	-1.101	0.000	0.000	0.000	0.000
35	A	93	LEU	0	0.042	0.012	9.414	0.045	0.045	0.000	0.000	0.000	0.000
36	A	94	LEU	0	0.025	0.020	12.388	-0.499	-0.499	0.000	0.000	0.000	0.000
37	A	95	HIS	1	0.843	0.919	15.189	15.897	15.897	0.000	0.000	0.000	0.000
38	A	96	TRP	0	0.021	0.002	10.206	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	97	ALA	0	0.024	0.002	12.273	-0.452	-0.452	0.000	0.000	0.000	0.000
40	A	98	ALA	0	0.014	0.009	13.204	0.375	0.375	0.000	0.000	0.000	0.000
41	A	99	ILE	0	0.016	0.008	14.032	0.415	0.415	0.000	0.000	0.000	0.000
42	A	100	ASN	0	-0.045	-0.032	11.639	0.114	0.114	0.000	0.000	0.000	0.000
43	A	101	ASN	0	0.021	0.000	14.081	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	102	ARG	1	0.868	0.951	10.133	23.370	23.370	0.000	0.000	0.000	0.000
45	A	103	ILE	0	0.007	-0.012	14.437	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	104	ASP	-1	-0.813	-0.910	14.983	-16.209	-16.209	0.000	0.000	0.000	0.000
47	A	105	LEU	0	-0.005	-0.003	9.406	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	106	VAL	0	-0.010	-0.004	13.872	0.144	0.144	0.000	0.000	0.000	0.000
49	A	107	LYS	1	0.873	0.944	16.960	14.861	14.861	0.000	0.000	0.000	0.000
50	A	108	TYR	0	0.008	0.015	13.073	0.117	0.117	0.000	0.000	0.000	0.000
51	A	109	TYR	0	0.044	-0.014	9.277	0.279	0.279	0.000	0.000	0.000	0.000
52	A	110	ILE	0	0.018	0.018	16.119	0.474	0.474	0.000	0.000	0.000	0.000
53	A	111	SER	0	-0.081	-0.044	18.633	0.494	0.494	0.000	0.000	0.000	0.000
54	A	112	LYS	1	0.912	0.957	15.859	17.112	17.112	0.000	0.000	0.000	0.000
55	A	113	GLY	0	0.050	0.035	18.894	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	114	ALA	0	-0.032	-0.017	17.507	0.371	0.371	0.000	0.000	0.000	0.000
57	A	115	ILE	0	-0.007	0.000	19.615	0.494	0.494	0.000	0.000	0.000	0.000
58	A	116	VAL	0	0.012	-0.002	21.067	-0.494	-0.494	0.000	0.000	0.000	0.000
59	A	117	ASP	-1	-0.794	-0.909	21.852	-11.933	-11.933	0.000	0.000	0.000	0.000
60	A	118	GLN	0	-0.060	-0.034	20.287	0.455	0.455	0.000	0.000	0.000	0.000
61	A	119	LEU	0	0.011	-0.007	21.527	-0.473	-0.473	0.000	0.000	0.000	0.000
62	A	120	GLY	0	0.018	-0.004	19.648	-0.244	-0.244	0.000	0.000	0.000	0.000
63	A	121	GLY	0	0.006	0.011	18.894	0.172	0.172	0.000	0.000	0.000	0.000
64	A	122	ASP	-1	-0.909	-0.952	19.687	-13.397	-13.397	0.000	0.000	0.000	0.000
65	A	123	LEU	0	-0.012	-0.002	22.515	0.543	0.543	0.000	0.000	0.000	0.000
66	A	124	ASN	0	-0.035	-0.007	23.671	0.032	0.032	0.000	0.000	0.000	0.000
67	A	125	SER	0	0.039	0.010	22.465	0.265	0.265	0.000	0.000	0.000	0.000
68	A	126	THR	0	0.022	0.020	21.863	-0.658	-0.658	0.000	0.000	0.000	0.000
69	A	127	PRO	0	-0.031	-0.026	18.449	-0.200	-0.200	0.000	0.000	0.000	0.000
70	A	128	LEU	0	0.057	0.033	20.023	-0.273	-0.273	0.000	0.000	0.000	0.000
71	A	129	HIS	0	0.036	0.025	23.194	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	130	TRP	0	0.001	0.000	14.921	-0.333	-0.333	0.000	0.000	0.000	0.000
73	A	131	ALA	0	-0.025	-0.017	20.165	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	132	THR	0	-0.053	-0.042	20.984	0.252	0.252	0.000	0.000	0.000	0.000
75	A	133	ARG	1	0.757	0.842	22.366	11.717	11.717	0.000	0.000	0.000	0.000
76	A	134	GLN	0	-0.025	0.000	18.149	0.386	0.386	0.000	0.000	0.000	0.000
77	A	135	GLY	0	0.038	0.034	21.527	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	136	HIS	0	-0.051	-0.030	17.328	0.613	0.613	0.000	0.000	0.000	0.000
79	A	137	LEU	0	0.026	0.007	22.324	0.017	0.017	0.000	0.000	0.000	0.000
80	A	138	SER	0	0.002	-0.013	21.849	0.281	0.281	0.000	0.000	0.000	0.000
81	A	139	MET	0	-0.023	0.030	17.248	0.070	0.070	0.000	0.000	0.000	0.000
82	A	140	VAL	0	0.032	0.023	21.769	0.061	0.061	0.000	0.000	0.000	0.000
83	A	141	VAL	0	-0.030	-0.021	24.957	0.260	0.260	0.000	0.000	0.000	0.000
84	A	142	GLN	0	-0.045	-0.030	20.357	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	143	LEU	0	0.035	0.001	19.999	0.025	0.025	0.000	0.000	0.000	0.000
86	A	144	MET	0	0.018	0.018	23.742	0.239	0.239	0.000	0.000	0.000	0.000
87	A	145	LYS	1	0.852	0.937	25.973	10.713	10.713	0.000	0.000	0.000	0.000
88	A	146	TYR	0	-0.043	-0.022	22.150	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	147	GLY	0	0.007	0.006	26.099	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	148	ALA	0	-0.035	-0.005	24.981	0.136	0.136	0.000	0.000	0.000	0.000
91	A	149	ASP	-1	-0.791	-0.881	27.048	-9.137	-9.137	0.000	0.000	0.000	0.000
92	A	150	PRO	0	-0.035	-0.050	29.026	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	151	SER	0	-0.050	-0.048	30.013	0.131	0.131	0.000	0.000	0.000	0.000
94	A	152	LEU	0	0.055	0.041	28.094	0.137	0.137	0.000	0.000	0.000	0.000
95	A	153	ILE	0	-0.005	0.009	30.292	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	154	ASP	-1	-0.784	-0.886	26.131	-10.986	-10.986	0.000	0.000	0.000	0.000
97	A	155	GLY	0	0.000	-0.009	26.860	0.378	0.378	0.000	0.000	0.000	0.000
98	A	156	GLU	-1	-0.879	-0.914	27.470	-10.473	-10.473	0.000	0.000	0.000	0.000
99	A	157	GLY	0	0.000	0.007	30.060	0.337	0.337	0.000	0.000	0.000	0.000
100	A	158	CYS	0	-0.070	-0.038	29.936	0.297	0.297	0.000	0.000	0.000	0.000
101	A	159	SER	0	0.045	0.018	30.083	-0.225	-0.225	0.000	0.000	0.000	0.000
102	A	160	CYS	0	-0.033	-0.005	27.588	-0.173	-0.173	0.000	0.000	0.000	0.000
103	A	161	ILE	0	0.016	0.004	29.507	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	162	HIS	0	0.019	-0.010	32.358	-0.154	-0.154	0.000	0.000	0.000	0.000
105	A	163	LEU	0	-0.058	-0.011	26.009	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	164	ALA	0	-0.009	-0.014	29.093	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	165	ALA	0	-0.014	-0.007	29.995	0.031	0.031	0.000	0.000	0.000	0.000
108	A	166	GLN	0	0.009	0.008	29.978	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	167	PHE	0	-0.019	-0.012	26.744	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	168	GLY	0	0.045	0.028	28.861	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	169	HIS	0	-0.002	0.022	25.305	0.297	0.297	0.000	0.000	0.000	0.000
112	A	170	THR	0	0.016	-0.013	29.796	0.128	0.128	0.000	0.000	0.000	0.000
113	A	171	SER	0	0.006	0.000	28.690	0.165	0.165	0.000	0.000	0.000	0.000
114	A	172	ILE	0	-0.005	0.004	25.606	0.063	0.063	0.000	0.000	0.000	0.000
115	A	173	VAL	0	0.006	0.006	30.121	0.124	0.124	0.000	0.000	0.000	0.000
116	A	174	ALA	0	0.015	0.010	33.449	0.174	0.174	0.000	0.000	0.000	0.000
117	A	175	TYR	0	-0.019	-0.014	30.197	0.088	0.088	0.000	0.000	0.000	0.000
118	A	176	LEU	0	0.022	-0.006	29.594	0.099	0.099	0.000	0.000	0.000	0.000
119	A	177	ILE	0	0.020	0.026	33.235	0.102	0.102	0.000	0.000	0.000	0.000
120	A	178	ALA	0	-0.022	-0.002	35.888	0.176	0.176	0.000	0.000	0.000	0.000
121	A	179	LYS	1	0.813	0.902	32.374	8.969	8.969	0.000	0.000	0.000	0.000
122	A	180	GLY	0	0.025	0.022	35.700	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	181	GLN	0	-0.039	-0.022	33.784	0.007	0.007	0.000	0.000	0.000	0.000
124	A	182	ASP	-1	-0.826	-0.922	37.094	-7.282	-7.282	0.000	0.000	0.000	0.000
125	A	183	VAL	0	-0.014	-0.015	38.412	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	184	ASP	-1	-0.791	-0.874	40.187	-6.900	-6.900	0.000	0.000	0.000	0.000
127	A	185	MET	0	-0.046	0.003	35.191	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	186	MET	0	-0.033	-0.015	38.953	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	187	ASP	-1	-0.713	-0.830	34.808	-8.525	-8.525	0.000	0.000	0.000	0.000
130	A	188	GLN	0	0.006	-0.004	35.175	0.332	0.332	0.000	0.000	0.000	0.000
131	A	189	ASN	0	-0.102	-0.069	33.841	0.228	0.228	0.000	0.000	0.000	0.000
132	A	190	GLY	0	-0.051	-0.037	38.094	0.209	0.209	0.000	0.000	0.000	0.000
133	A	191	MET	0	-0.009	-0.014	37.381	0.294	0.294	0.000	0.000	0.000	0.000
134	A	192	THR	0	0.062	0.015	38.274	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	193	PRO	0	0.026	0.003	36.369	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	194	LEU	0	0.030	0.023	37.537	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	195	MET	0	-0.053	0.012	40.193	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	196	TRP	0	-0.020	-0.030	34.103	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	197	ALA	0	0.017	0.015	36.030	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	198	ALA	0	-0.010	-0.005	37.165	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	199	TYR	0	-0.065	-0.038	36.115	0.031	0.031	0.000	0.000	0.000	0.000
142	A	200	ARG	1	0.877	0.939	30.375	9.293	9.293	0.000	0.000	0.000	0.000
143	A	201	THR	0	0.022	0.020	32.780	-0.203	-0.203	0.000	0.000	0.000	0.000
144	A	202	HIS	0	-0.022	0.000	35.009	0.100	0.100	0.000	0.000	0.000	0.000
145	A	203	SER	0	-0.043	-0.045	35.367	0.003	0.003	0.000	0.000	0.000	0.000
146	A	204	VAL	0	0.015	-0.001	37.416	0.105	0.105	0.000	0.000	0.000	0.000
147	A	205	ASP	-1	-0.810	-0.874	36.405	-7.770	-7.770	0.000	0.000	0.000	0.000
148	A	206	PRO	0	0.029	0.017	34.292	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	207	THR	0	0.031	0.010	36.864	0.080	0.080	0.000	0.000	0.000	0.000
150	A	208	ARG	1	0.925	0.945	39.158	7.629	7.629	0.000	0.000	0.000	0.000
151	A	209	LEU	0	-0.021	0.009	36.438	0.124	0.124	0.000	0.000	0.000	0.000
152	A	210	LEU	0	-0.010	-0.015	37.314	0.068	0.068	0.000	0.000	0.000	0.000
153	A	211	LEU	0	0.001	-0.004	40.935	0.110	0.110	0.000	0.000	0.000	0.000
154	A	212	THR	0	-0.063	-0.036	42.975	0.170	0.170	0.000	0.000	0.000	0.000
155	A	213	PHE	0	-0.062	-0.042	38.213	0.030	0.030	0.000	0.000	0.000	0.000
156	A	214	ASN	0	-0.038	-0.012	43.627	0.075	0.075	0.000	0.000	0.000	0.000
157	A	215	VAL	0	0.000	0.012	42.206	0.048	0.048	0.000	0.000	0.000	0.000
158	A	216	SER	0	-0.003	-0.029	45.361	0.221	0.221	0.000	0.000	0.000	0.000
159	A	217	VAL	0	-0.037	-0.035	46.846	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	218	ASN	0	-0.058	-0.026	47.858	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	219	LEU	0	0.018	0.027	45.131	0.100	0.100	0.000	0.000	0.000	0.000
162	A	220	GLY	0	0.000	-0.018	47.042	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	221	ASP	-1	-0.789	-0.909	42.597	-6.974	-6.974	0.000	0.000	0.000	0.000
164	A	222	LYS	1	0.919	0.970	42.599	7.292	7.292	0.000	0.000	0.000	0.000
165	A	223	TYR	0	-0.011	0.005	40.446	0.204	0.204	0.000	0.000	0.000	0.000
166	A	224	HIS	1	0.853	0.912	41.260	7.165	7.165	0.000	0.000	0.000	0.000
167	A	225	LYS	1	0.941	0.998	46.355	6.112	6.112	0.000	0.000	0.000	0.000
168	A	226	ASN	0	0.009	0.012	43.757	0.270	0.270	0.000	0.000	0.000	0.000
169	A	227	THR	0	0.060	0.005	45.610	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	228	ALA	0	0.034	0.014	43.611	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	229	LEU	0	0.051	0.028	44.341	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	230	HIS	0	-0.008	0.022	46.447	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	231	TRP	0	0.000	-0.006	40.823	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	232	ALA	0	0.052	0.036	41.886	-0.117	-0.117	0.000	0.000	0.000	0.000
175	A	233	VAL	0	-0.022	-0.008	43.179	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	234	LEU	0	-0.045	-0.025	42.290	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	235	ALA	0	0.017	0.019	38.686	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	236	GLY	0	-0.051	-0.017	39.829	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	237	ASN	0	-0.012	-0.018	38.746	0.103	0.103	0.000	0.000	0.000	0.000
180	A	238	THR	0	0.031	0.000	41.554	0.026	0.026	0.000	0.000	0.000	0.000
181	A	239	THR	0	0.010	0.014	40.263	0.191	0.191	0.000	0.000	0.000	0.000
182	A	240	VAL	0	0.028	0.022	39.951	0.093	0.093	0.000	0.000	0.000	0.000
183	A	241	ILE	0	-0.014	-0.014	43.110	0.118	0.118	0.000	0.000	0.000	0.000
184	A	242	SER	0	-0.019	-0.023	46.371	0.161	0.161	0.000	0.000	0.000	0.000
185	A	243	LEU	0	-0.017	0.001	42.597	0.082	0.082	0.000	0.000	0.000	0.000
186	A	244	LEU	0	-0.003	-0.003	44.364	0.051	0.051	0.000	0.000	0.000	0.000
187	A	245	LEU	0	-0.056	-0.035	47.847	0.095	0.095	0.000	0.000	0.000	0.000
188	A	246	GLU	-1	-0.926	-0.947	49.824	-5.836	-5.836	0.000	0.000	0.000	0.000
189	A	247	ALA	0	-0.044	-0.015	48.856	0.060	0.060	0.000	0.000	0.000	0.000
190	A	248	GLY	0	0.049	0.032	50.846	0.007	0.007	0.000	0.000	0.000	0.000
191	A	249	ALA	0	-0.025	-0.019	49.616	0.027	0.027	0.000	0.000	0.000	0.000
192	A	250	ASN	0	0.008	-0.002	51.670	0.163	0.163	0.000	0.000	0.000	0.000
193	A	251	VAL	0	0.003	-0.007	53.290	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	252	ASP	-1	-0.816	-0.896	54.359	-5.329	-5.329	0.000	0.000	0.000	0.000
195	A	253	ALA	0	-0.038	-0.008	52.539	0.055	0.055	0.000	0.000	0.000	0.000
196	A	254	GLN	0	-0.012	-0.014	53.203	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	255	ASN	0	-0.008	-0.016	48.192	0.078	0.078	0.000	0.000	0.000	0.000
198	A	256	ILE	0	-0.036	-0.034	48.247	0.114	0.114	0.000	0.000	0.000	0.000
199	A	257	LYS	1	0.802	0.894	47.755	6.295	6.295	0.000	0.000	0.000	0.000
200	A	258	GLY	0	0.035	0.028	52.375	0.088	0.088	0.000	0.000	0.000	0.000
201	A	259	GLU	-1	-0.794	-0.868	49.646	-6.090	-6.090	0.000	0.000	0.000	0.000
202	A	260	SER	0	-0.002	-0.025	52.307	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	261	ALA	0	0.027	0.011	50.111	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	262	LEU	0	0.026	0.004	51.235	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	263	ASP	-1	-0.857	-0.900	53.865	-5.454	-5.454	0.000	0.000	0.000	0.000
206	A	264	LEU	0	-0.007	0.004	47.292	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	265	ALA	0	0.017	0.005	49.804	-0.064	-0.064	0.000	0.000	0.000	0.000
208	A	266	LYS	1	0.926	0.961	51.042	5.310	5.310	0.000	0.000	0.000	0.000
209	A	267	GLN	0	-0.087	-0.048	49.890	-0.058	-0.058	0.000	0.000	0.000	0.000
210	A	268	ARG	1	0.854	0.925	41.701	6.859	6.859	0.000	0.000	0.000	0.000
211	A	269	LYS	1	0.932	0.968	49.067	5.532	5.532	0.000	0.000	0.000	0.000
212	A	270	ASN	0	0.051	0.030	47.166	0.099	0.099	0.000	0.000	0.000	0.000
213	A	271	VAL	0	0.072	0.023	50.712	0.006	0.006	0.000	0.000	0.000	0.000
214	A	272	TRP	0	0.024	0.023	48.000	0.063	0.063	0.000	0.000	0.000	0.000
215	A	273	MET	0	-0.017	0.010	45.384	0.021	0.021	0.000	0.000	0.000	0.000
216	A	274	ILE	0	0.002	-0.003	51.063	0.050	0.050	0.000	0.000	0.000	0.000
217	A	275	ASN	0	-0.001	0.003	54.526	0.082	0.082	0.000	0.000	0.000	0.000
218	A	276	HIS	1	0.935	0.969	52.089	5.846	5.846	0.000	0.000	0.000	0.000
219	A	277	LEU	0	-0.005	0.004	50.519	0.002	0.002	0.000	0.000	0.000	0.000
220	A	278	GLN	0	-0.035	-0.025	54.668	0.046	0.046	0.000	0.000	0.000	0.000
221	A	279	GLU	-1	-0.912	-0.968	56.336	-5.360	-5.360	0.000	0.000	0.000	0.000
222	A	280	ALA	0	0.018	0.002	54.883	0.043	0.043	0.000	0.000	0.000	0.000
223	A	281	ARG	1	0.814	0.887	56.964	5.203	5.203	0.000	0.000	0.000	0.000
224	A	282	GLN	0	-0.060	-0.045	59.457	0.047	0.047	0.000	0.000	0.000	0.000
225	A	283	ALA	0	-0.037	-0.006	59.178	0.079	0.079	0.000	0.000	0.000	0.000
226	A	284	LYS	0	-0.060	-0.007	57.984	0.256	0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:TRP)