FMO DATABASE

FMODB ID: LGJ59

Calculation Name: 3C3P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

Ligand 3-letter code: PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q74FR2

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2244685.628992
FMO2-HF: Nuclear repulsion	2166828.587999
FMO2-HF: Total energy	-77857.040993
FMO2-MP2: Total energy	-78082.181662

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-17.15	-15.019	3.185	-2.916	-2.4	-0.036

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.905

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	2	ILE	0	0.015	-0.009	2.185	-27.243	-25.432	3.186	-2.856	-2.142	-0.036
4	A	3	PRO	0	-0.013	0.007	3.961	-2.514	-2.229	0.000	-0.051	-0.233	0.000
5	A	4	ILE	0	0.015	-0.006	4.564	6.362	6.397	-0.001	-0.009	-0.025	0.000
6	A	5	VAL	0	0.021	0.026	7.971	2.285	2.285	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.801	-0.878	7.566	-33.420	-33.420	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.008	-0.015	6.453	2.112	2.112	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.888	0.924	8.028	27.643	27.643	0.000	0.000	0.000	0.000
10	A	9	ILE	0	0.007	0.007	11.595	1.616	1.616	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.006	0.004	10.379	1.158	1.158	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.061	0.023	11.266	1.603	1.603	0.000	0.000	0.000	0.000
13	A	12	TYR	0	-0.030	-0.005	12.997	1.522	1.522	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.001	-0.009	14.399	1.118	1.118	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.873	-0.941	12.337	-22.876	-22.876	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.031	-0.010	15.899	0.840	0.840	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.038	-0.012	18.512	0.967	0.967	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.098	-0.029	16.727	0.709	0.709	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.030	-0.007	20.817	0.337	0.337	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.811	-0.896	22.489	-13.860	-13.860	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.079	-0.053	20.970	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.820	-0.904	22.893	-11.011	-11.011	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.027	0.002	23.996	-0.497	-0.497	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.019	0.012	25.252	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.016	-0.002	19.787	-0.275	-0.275	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.013	0.006	20.366	-0.577	-0.577	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.010	0.000	20.961	-0.370	-0.370	0.000	0.000	0.000	0.000
28	A	27	MET	0	0.025	0.020	20.627	-0.174	-0.174	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.857	-0.933	16.554	-18.480	-18.480	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.012	-0.010	17.398	-1.246	-1.246	0.000	0.000	0.000	0.000
31	A	30	ILE	0	0.021	0.022	19.408	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.000	-0.006	16.937	0.090	0.090	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.793	0.885	13.525	18.366	18.366	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.936	-0.964	16.401	-13.202	-13.202	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.908	0.952	19.593	12.524	12.524	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.084	-0.028	15.676	-0.805	-0.805	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.012	0.010	16.678	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.007	0.014	13.820	-0.435	-0.435	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.009	-0.022	14.599	1.342	1.342	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.027	-0.015	14.631	-1.379	-1.379	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.790	-0.871	12.219	-23.045	-23.045	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.950	0.947	14.894	16.901	16.901	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.053	-0.038	14.305	2.041	2.041	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.034	-0.049	14.522	0.882	0.882	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.040	0.007	17.144	0.912	0.912	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.943	0.973	20.054	14.973	14.973	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.005	0.013	19.199	0.703	0.703	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.027	-0.005	20.669	0.639	0.639	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.006	0.010	23.215	0.712	0.712	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.002	-0.003	24.739	0.539	0.539	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.001	-0.011	22.850	0.476	0.476	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.027	0.013	26.778	0.453	0.453	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.854	0.934	29.226	10.208	10.208	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.046	-0.021	28.185	0.342	0.342	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.813	0.923	30.455	9.714	9.714	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.047	-0.017	32.354	0.427	0.427	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.044	-0.011	31.239	0.178	0.178	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.035	0.012	34.376	0.200	0.200	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.002	0.011	34.830	0.027	0.027	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.010	-0.009	28.869	-0.196	-0.196	0.000	0.000	0.000	0.000
61	A	60	VAL	0	0.014	0.001	30.483	0.188	0.188	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.014	-0.021	25.161	-0.415	-0.415	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.032	-0.007	26.482	0.216	0.216	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.022	0.004	24.542	-0.392	-0.392	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.786	-0.883	22.574	-13.738	-13.738	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.056	0.042	20.236	0.418	0.418	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.029	-0.027	20.641	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.012	0.011	23.525	0.437	0.437	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.002	0.005	18.889	0.279	0.279	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.028	-0.024	21.717	0.117	0.117	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.027	-0.059	23.043	0.482	0.482	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.028	0.026	24.186	0.348	0.348	0.000	0.000	0.000	0.000
73	A	72	TRP	0	-0.025	-0.020	20.245	0.482	0.482	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.018	-0.008	24.534	0.270	0.270	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.038	0.023	28.094	0.382	0.382	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.840	0.919	27.400	11.432	11.432	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.072	-0.034	29.046	0.158	0.158	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.010	0.014	31.160	0.227	0.227	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.011	0.002	34.375	0.017	0.017	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.059	0.025	38.033	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.028	-0.001	40.180	0.011	0.011	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.000	0.018	36.676	0.097	0.097	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.850	0.914	36.265	8.185	8.185	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.000	0.011	29.517	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.006	0.007	32.432	0.199	0.199	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.044	-0.005	26.792	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.003	0.001	29.343	0.367	0.367	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.761	-0.886	25.347	-12.846	-12.846	0.000	0.000	0.000	0.000
89	A	88	PRO	0	0.001	0.006	26.688	0.438	0.438	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.841	-0.913	26.090	-11.194	-11.194	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.812	0.883	28.538	9.349	9.349	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.898	-0.958	27.358	-10.447	-10.447	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.007	-0.018	23.410	-0.353	-0.353	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.014	-0.003	26.489	0.057	0.057	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.787	-0.863	29.897	-8.883	-8.883	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.023	-0.021	24.424	0.146	0.146	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.023	0.015	27.786	0.078	0.078	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.927	0.958	28.751	9.320	9.320	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.856	0.918	30.815	9.639	9.639	0.000	0.000	0.000	0.000
100	A	99	MET	0	0.021	0.016	25.134	0.011	0.011	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.026	-0.018	30.073	0.072	0.072	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.077	-0.026	32.423	0.471	0.471	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.890	-0.946	32.703	-9.030	-9.030	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.040	-0.024	30.356	0.230	0.230	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.013	0.010	34.052	0.072	0.072	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.026	-0.011	31.685	0.137	0.137	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.005	-0.004	34.685	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.812	-0.873	36.102	-8.232	-8.232	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.723	0.821	34.758	8.874	8.874	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.024	-0.023	31.420	-0.249	-0.249	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.878	-0.915	34.651	-8.381	-8.381	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.029	-0.014	30.984	-0.324	-0.324	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.054	-0.047	33.107	0.272	0.272	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.003	-0.003	32.115	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.000	-0.008	32.049	0.362	0.362	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.845	-0.933	31.343	-10.404	-10.404	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.011	0.009	27.447	0.219	0.219	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.040	0.009	28.272	0.190	0.190	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.027	-0.021	31.785	0.299	0.299	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.003	0.010	34.243	0.238	0.238	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.018	0.015	31.999	0.192	0.192	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.005	-0.009	34.082	0.119	0.119	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.024	0.005	36.410	0.255	0.255	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.010	0.011	35.350	0.266	0.266	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.834	0.891	37.957	7.986	7.986	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.867	-0.933	38.420	-7.883	-7.883	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.012	-0.002	31.964	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.793	-0.893	33.662	-8.986	-8.986	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.028	-0.020	27.265	-0.220	-0.220	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.012	0.012	27.625	0.186	0.186	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.038	0.006	19.963	-0.393	-0.393	0.000	0.000	0.000	0.000
132	A	131	MET	0	0.005	0.005	22.572	0.309	0.309	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.766	-0.874	17.482	-18.901	-18.901	0.000	0.000	0.000	0.000
134	A	133	CYS	0	-0.051	-0.030	16.678	0.821	0.821	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.814	-0.914	14.206	-22.703	-22.703	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.061	-0.016	17.450	0.256	0.256	0.000	0.000	0.000	0.000
137	A	136	PHE	0	-0.009	-0.012	20.953	0.778	0.778	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.004	0.007	21.966	-0.905	-0.905	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.056	-0.008	23.172	0.483	0.483	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.034	-0.009	24.741	0.431	0.431	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.809	-0.899	27.586	-10.933	-10.933	0.000	0.000	0.000	0.000
142	A	141	VAL	0	-0.019	-0.009	26.099	0.432	0.432	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.022	-0.007	28.377	0.367	0.367	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.964	-0.980	30.197	-8.960	-8.960	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.846	0.937	32.246	9.888	9.888	0.000	0.000	0.000	0.000
146	A	145	MET	0	0.011	-0.003	30.797	0.344	0.344	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.001	-0.014	33.387	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.858	0.925	34.583	8.714	8.714	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.033	-0.003	34.970	0.213	0.213	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.041	-0.001	31.051	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.088	0.061	35.155	0.245	0.245	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.935	0.950	36.197	7.573	7.573	0.000	0.000	0.000	0.000
153	A	152	ASN	0	-0.074	-0.048	34.751	0.214	0.214	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.026	0.035	32.450	-0.152	-0.152	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.040	-0.029	26.055	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.015	-0.006	25.198	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.003	-0.013	21.429	-0.358	-0.358	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.020	0.008	20.599	0.077	0.077	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.018	0.006	16.202	-0.707	-0.707	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.041	0.008	13.106	-1.004	-1.004	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.029	0.031	14.121	-0.164	-0.164	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.059	-0.036	11.034	0.290	0.290	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.787	0.874	5.079	41.114	41.114	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.842	0.934	10.105	22.424	22.424	0.000	0.000	0.000	0.000
165	A	164	GLY	-1	-0.903	-0.946	9.537	-30.099	-30.099	0.000	0.000	0.000	0.000
166	A	177	ALA	1	0.817	0.901	9.539	27.691	27.691	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.010	0.021	11.204	1.274	1.274	0.000	0.000	0.000	0.000
168	A	179	ARG	1	1.011	0.998	14.584	18.693	18.693	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.882	-0.944	17.236	-12.944	-12.944	0.000	0.000	0.000	0.000
170	A	181	PHE	0	0.072	0.043	20.875	0.494	0.494	0.000	0.000	0.000	0.000
171	A	182	ASN	0	0.043	0.012	16.510	0.940	0.940	0.000	0.000	0.000	0.000
172	A	183	HIS	0	-0.038	0.000	19.876	-0.122	-0.122	0.000	0.000	0.000	0.000
173	A	184	HIS	0	0.054	0.036	23.448	0.703	0.703	0.000	0.000	0.000	0.000
174	A	185	LEU	0	0.035	0.011	24.144	0.478	0.478	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.037	-0.033	23.872	0.381	0.381	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.859	0.920	25.137	12.258	12.258	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.792	0.883	29.125	10.527	10.527	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.987	0.987	31.070	9.246	9.246	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.746	-0.839	33.217	-9.456	-9.456	0.000	0.000	0.000	0.000
180	A	191	PHE	0	-0.023	-0.016	29.115	0.009	0.009	0.000	0.000	0.000	0.000
181	A	192	PHE	0	-0.016	0.014	27.455	0.034	0.034	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.012	-0.030	23.505	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.016	-0.004	22.180	-0.205	-0.205	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.006	-0.002	16.051	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.030	0.023	17.444	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	197	PRO	0	-0.017	-0.016	12.436	-0.681	-0.681	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.019	0.008	12.302	-1.541	-1.541	0.000	0.000	0.000	0.000
188	A	199	GLY	0	0.096	0.052	10.819	0.187	0.187	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.022	-0.006	9.120	-6.608	-6.608	0.000	0.000	0.000	0.000
190	A	201	GLY	0	-0.020	-0.019	10.553	0.195	0.195	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.000	-0.002	13.234	0.457	0.457	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.031	-0.005	16.989	0.255	0.255	0.000	0.000	0.000	0.000
193	A	204	LEU	0	-0.017	-0.008	19.755	0.334	0.334	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.037	0.012	23.050	0.088	0.088	0.000	0.000	0.000	0.000
195	A	206	TYR	0	-0.008	0.004	26.420	0.166	0.166	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.867	0.938	29.660	9.015	9.015	0.000	0.000	0.000	0.000
197	A	208	LEU	0	-0.041	-0.032	32.648	0.172	0.172	0.000	0.000	0.000	0.000
198	A	209	SER	-1	-0.919	-0.942	35.381	-7.981	-7.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)