FMO DATABASE

FMODB ID: 347QL

Calculation Name: 4MXT-A-Xray549

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

Ligand 3-letter code: PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MXT

Chain ID: A

ChEMBL ID:

UniProt ID: A7VAU1

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2015931.248495
FMO2-HF: Nuclear repulsion	1940818.171955
FMO2-HF: Total energy	-75113.076541
FMO2-MP2: Total energy	-75334.211883

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:28:GLN)

Summations of interaction energy for fragment #1(A:28:GLN)

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.
-37.528	-36.997	30.627	-13.492	-17.662	-0.084

Interaction energy analysis for fragmet #1(A:28:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.916

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	30	PRO	0	-0.009	0.005	2.485	3.533	6.503	0.176	-1.379	-1.766	-0.007
4	A	31	ASP	-1	-0.775	-0.905	4.164	-39.719	-39.606	-0.001	-0.047	-0.064	0.000
102	A	129	LEU	0	0.030	0.034	2.300	-1.482	-2.104	4.481	-1.728	-2.131	-0.014
103	A	130	SER	0	-0.021	-0.018	1.815	-33.522	-36.772	20.318	-9.559	-7.509	-0.010
104	A	131	SER	0	0.023	-0.024	2.201	-22.433	-22.139	5.632	-0.665	-5.262	-0.052
105	A	132	VAL	0	-0.030	0.009	3.477	1.128	1.400	0.010	0.052	-0.334	0.000
114	A	141	TYR	0	-0.013	-0.023	3.422	-9.769	-9.200	0.013	-0.161	-0.420	-0.001
115	A	142	TYR	0	0.023	0.019	4.595	5.642	5.728	-0.001	-0.004	-0.080	0.000
116	A	143	ILE	0	-0.018	-0.012	5.040	-8.926	-8.827	-0.001	-0.001	-0.096	0.000
5	A	32	ALA	0	-0.005	-0.010	5.680	-0.862	-0.862	0.000	0.000	0.000	0.000
6	A	33	LYS	1	0.963	0.998	6.549	22.026	22.026	0.000	0.000	0.000	0.000
7	A	34	ASN	0	0.019	0.013	9.142	0.284	0.284	0.000	0.000	0.000	0.000
8	A	35	ILE	0	0.000	0.002	5.210	1.699	1.699	0.000	0.000	0.000	0.000
9	A	36	LEU	0	0.006	0.024	8.596	2.059	2.059	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.817	-0.913	11.309	-18.320	-18.320	0.000	0.000	0.000	0.000
11	A	38	ARG	1	0.834	0.917	10.218	28.472	28.472	0.000	0.000	0.000	0.000
12	A	39	THR	0	-0.009	-0.016	11.238	1.097	1.097	0.000	0.000	0.000	0.000
13	A	40	ALA	0	-0.004	0.004	13.940	1.247	1.247	0.000	0.000	0.000	0.000
14	A	41	GLU	-1	-0.835	-0.913	16.649	-13.333	-13.333	0.000	0.000	0.000	0.000
15	A	42	ALA	0	-0.053	-0.034	16.589	0.884	0.884	0.000	0.000	0.000	0.000
16	A	43	PHE	0	0.025	0.010	18.134	0.693	0.693	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.881	0.927	20.023	13.721	13.721	0.000	0.000	0.000	0.000
18	A	45	LYS	1	0.874	0.940	21.059	14.667	14.667	0.000	0.000	0.000	0.000
19	A	46	ALA	0	-0.015	0.010	22.132	0.265	0.265	0.000	0.000	0.000	0.000
20	A	47	GLY	0	0.020	0.015	23.935	0.286	0.286	0.000	0.000	0.000	0.000
21	A	48	GLY	0	0.080	0.049	27.361	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.064	-0.043	24.155	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.928	1.001	27.152	10.434	10.434	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.054	-0.030	21.559	-0.550	-0.550	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.007	0.015	25.479	0.371	0.371	0.000	0.000	0.000	0.000
26	A	53	PHE	0	-0.033	-0.022	23.679	-0.678	-0.678	0.000	0.000	0.000	0.000
27	A	54	THR	0	0.048	0.005	23.724	0.724	0.724	0.000	0.000	0.000	0.000
28	A	55	VAL	0	-0.046	-0.015	23.324	-0.797	-0.797	0.000	0.000	0.000	0.000
29	A	56	ASN	0	-0.002	0.005	22.561	0.909	0.909	0.000	0.000	0.000	0.000
30	A	57	GLU	-1	-0.803	-0.891	23.889	-11.915	-11.915	0.000	0.000	0.000	0.000
31	A	58	GLN	0	-0.041	-0.023	26.344	0.068	0.068	0.000	0.000	0.000	0.000
32	A	59	GLN	0	-0.024	-0.026	28.507	0.102	0.102	0.000	0.000	0.000	0.000
33	A	60	GLY	0	0.013	0.017	29.821	0.370	0.370	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.047	-0.034	27.128	-0.313	-0.313	0.000	0.000	0.000	0.000
35	A	62	TYR	0	0.012	0.010	28.153	0.397	0.397	0.000	0.000	0.000	0.000
36	A	63	ALA	0	0.025	0.016	28.095	-0.462	-0.462	0.000	0.000	0.000	0.000
37	A	64	GLY	0	0.054	0.019	28.533	0.394	0.394	0.000	0.000	0.000	0.000
38	A	65	VAL	0	-0.102	-0.041	28.573	-0.378	-0.378	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.001	0.015	25.323	0.228	0.228	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.014	-0.018	28.661	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	68	LEU	0	0.007	0.001	25.371	0.063	0.063	0.000	0.000	0.000	0.000
42	A	69	GLU	-1	-0.794	-0.921	29.442	-9.650	-9.650	0.000	0.000	0.000	0.000
43	A	70	GLY	0	-0.041	-0.006	28.919	0.290	0.290	0.000	0.000	0.000	0.000
44	A	71	GLU	-1	-0.893	-0.954	28.860	-11.012	-11.012	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.840	0.941	31.014	8.505	8.505	0.000	0.000	0.000	0.000
46	A	73	PHE	0	-0.004	-0.021	30.594	-0.400	-0.400	0.000	0.000	0.000	0.000
47	A	74	VAL	0	-0.014	0.004	32.419	0.326	0.326	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.008	-0.013	29.853	-0.384	-0.384	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.861	-0.915	32.221	-8.143	-8.143	0.000	0.000	0.000	0.000
50	A	77	THR	0	-0.026	-0.022	31.235	-0.410	-0.410	0.000	0.000	0.000	0.000
51	A	78	GLU	-1	-0.904	-0.960	33.881	-8.325	-8.325	0.000	0.000	0.000	0.000
52	A	79	GLY	0	-0.011	0.004	36.460	0.023	0.023	0.000	0.000	0.000	0.000
53	A	80	MET	0	-0.009	-0.002	36.382	0.147	0.147	0.000	0.000	0.000	0.000
54	A	81	LYS	1	0.819	0.915	36.284	8.022	8.022	0.000	0.000	0.000	0.000
55	A	82	THR	0	0.018	0.024	34.747	0.304	0.304	0.000	0.000	0.000	0.000
56	A	83	TRP	0	-0.036	-0.019	35.510	-0.230	-0.230	0.000	0.000	0.000	0.000
57	A	84	PHE	0	0.039	0.015	33.579	0.116	0.116	0.000	0.000	0.000	0.000
58	A	85	ASP	-1	-0.773	-0.895	35.835	-8.040	-8.040	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.047	-0.030	35.445	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	87	HIS	0	-0.130	-0.060	36.503	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.020	0.005	39.160	0.081	0.081	0.000	0.000	0.000	0.000
62	A	89	GLN	0	-0.053	-0.028	35.448	-0.439	-0.439	0.000	0.000	0.000	0.000
63	A	90	TRP	0	0.011	-0.004	39.235	0.171	0.171	0.000	0.000	0.000	0.000
64	A	91	SER	0	-0.014	-0.027	37.579	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	92	TYR	0	-0.079	-0.061	39.960	0.148	0.148	0.000	0.000	0.000	0.000
66	A	93	VAL	0	0.038	0.008	40.247	-0.245	-0.245	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.035	0.011	41.940	0.193	0.193	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.080	-0.047	43.087	0.136	0.136	0.000	0.000	0.000	0.000
69	A	96	ALA	0	-0.002	-0.002	45.008	0.111	0.111	0.000	0.000	0.000	0.000
70	A	97	ASP	-1	-0.806	-0.850	46.682	-6.356	-6.356	0.000	0.000	0.000	0.000
71	A	98	GLU	-1	-0.885	-0.933	46.138	-6.517	-6.517	0.000	0.000	0.000	0.000
72	A	99	VAL	0	-0.065	-0.041	43.271	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	100	ASN	0	-0.006	0.012	41.450	0.055	0.055	0.000	0.000	0.000	0.000
74	A	101	VAL	0	-0.001	-0.019	42.991	-0.175	-0.175	0.000	0.000	0.000	0.000
75	A	102	SER	0	0.027	0.014	40.496	0.009	0.009	0.000	0.000	0.000	0.000
76	A	103	GLU	-1	-0.804	-0.910	40.486	-7.208	-7.208	0.000	0.000	0.000	0.000
77	A	104	PRO	0	-0.079	-0.008	35.649	0.009	0.009	0.000	0.000	0.000	0.000
78	A	105	THR	0	-0.006	-0.042	35.031	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	106	GLN	0	-0.044	-0.045	30.110	0.068	0.068	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.976	-0.998	30.029	-10.203	-10.203	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.846	-0.892	30.946	-8.581	-8.581	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.026	0.006	30.560	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	110	GLN	0	-0.055	-0.024	29.402	-0.585	-0.585	0.000	0.000	0.000	0.000
84	A	111	THR	0	0.012	0.003	26.497	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	112	LEU	0	0.020	0.007	26.023	-0.128	-0.128	0.000	0.000	0.000	0.000
86	A	113	ASN	0	0.030	0.019	22.300	-0.824	-0.824	0.000	0.000	0.000	0.000
87	A	114	PRO	0	0.028	0.014	19.298	-0.479	-0.479	0.000	0.000	0.000	0.000
88	A	115	TYR	0	0.041	-0.005	16.502	-1.395	-1.395	0.000	0.000	0.000	0.000
89	A	116	ALA	0	0.028	0.024	18.582	-0.521	-0.521	0.000	0.000	0.000	0.000
90	A	117	TRP	0	0.069	0.036	17.290	-0.371	-0.371	0.000	0.000	0.000	0.000
91	A	118	LEU	0	0.001	-0.004	13.746	-0.831	-0.831	0.000	0.000	0.000	0.000
92	A	119	SER	0	-0.041	-0.030	15.834	-0.437	-0.437	0.000	0.000	0.000	0.000
93	A	120	LEU	0	0.071	0.027	16.686	0.235	0.235	0.000	0.000	0.000	0.000
94	A	121	TYR	0	-0.097	-0.076	13.862	0.292	0.292	0.000	0.000	0.000	0.000
95	A	122	LYS	1	0.907	0.960	15.710	14.591	14.591	0.000	0.000	0.000	0.000
96	A	123	GLN	0	0.014	0.017	18.998	0.883	0.883	0.000	0.000	0.000	0.000
97	A	124	GLY	0	0.002	0.003	19.290	0.497	0.497	0.000	0.000	0.000	0.000
98	A	125	TYR	0	-0.042	-0.028	15.453	0.095	0.095	0.000	0.000	0.000	0.000
99	A	126	ARG	1	0.914	0.949	13.394	18.577	18.577	0.000	0.000	0.000	0.000
100	A	127	LEU	0	0.035	0.022	8.833	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.911	0.958	6.279	28.600	28.600	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.052	0.021	6.932	0.125	0.125	0.000	0.000	0.000	0.000
107	A	134	GLY	0	-0.023	-0.002	10.141	-0.414	-0.414	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.941	0.947	13.153	14.760	14.760	0.000	0.000	0.000	0.000
109	A	136	GLN	0	-0.037	-0.012	14.648	0.901	0.901	0.000	0.000	0.000	0.000
110	A	137	ASP	-1	-0.742	-0.846	12.452	-21.737	-21.737	0.000	0.000	0.000	0.000
111	A	138	LYS	1	0.931	0.961	12.001	22.292	22.292	0.000	0.000	0.000	0.000
112	A	139	SER	0	-0.043	-0.023	7.683	-3.623	-3.623	0.000	0.000	0.000	0.000
113	A	140	VAL	0	0.018	0.014	7.967	1.542	1.542	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.004	0.006	7.456	2.713	2.713	0.000	0.000	0.000	0.000
118	A	145	MET	0	0.003	0.002	9.916	-1.229	-1.229	0.000	0.000	0.000	0.000
119	A	146	THR	0	0.009	0.008	12.773	1.194	1.194	0.000	0.000	0.000	0.000
120	A	147	ALA	0	0.029	0.026	15.039	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	148	ALA	0	-0.048	-0.027	18.487	0.126	0.126	0.000	0.000	0.000	0.000
122	A	149	ASP	-1	-0.811	-0.886	19.633	-11.306	-11.306	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.885	0.917	21.064	13.561	13.561	0.000	0.000	0.000	0.000
124	A	151	ARG	1	0.906	0.931	24.411	10.983	10.983	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.872	0.953	22.350	13.242	13.242	0.000	0.000	0.000	0.000
126	A	153	ASP	-1	-0.750	-0.873	23.739	-12.464	-12.464	0.000	0.000	0.000	0.000
127	A	154	PRO	0	0.065	0.051	20.129	0.253	0.253	0.000	0.000	0.000	0.000
128	A	155	GLU	-1	-0.904	-0.943	19.891	-14.460	-14.460	0.000	0.000	0.000	0.000
129	A	156	SER	0	-0.107	-0.068	15.349	-1.111	-1.111	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.028	0.031	14.736	0.634	0.634	0.000	0.000	0.000	0.000
131	A	158	TYR	0	-0.044	-0.026	10.862	-2.416	-2.416	0.000	0.000	0.000	0.000
132	A	159	LEU	0	0.031	0.021	10.471	1.327	1.327	0.000	0.000	0.000	0.000
133	A	160	PHE	0	0.003	0.001	9.348	-4.388	-4.388	0.000	0.000	0.000	0.000
134	A	161	VAL	0	0.015	0.002	8.803	1.925	1.925	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.011	-0.014	9.034	-3.404	-3.404	0.000	0.000	0.000	0.000
136	A	163	LYS	1	0.841	0.894	4.965	42.711	42.711	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.866	-0.908	9.117	-22.620	-22.620	0.000	0.000	0.000	0.000
138	A	165	THR	0	-0.017	-0.024	12.484	0.951	0.951	0.000	0.000	0.000	0.000
139	A	166	TYR	0	-0.042	-0.011	9.319	-0.156	-0.156	0.000	0.000	0.000	0.000
140	A	167	ARG	1	0.947	0.984	12.952	17.319	17.319	0.000	0.000	0.000	0.000
141	A	168	LEU	0	-0.001	0.000	13.178	-1.820	-1.820	0.000	0.000	0.000	0.000
142	A	169	HIS	0	0.040	0.014	13.942	1.062	1.062	0.000	0.000	0.000	0.000
143	A	170	GLN	0	-0.020	-0.022	14.424	0.781	0.781	0.000	0.000	0.000	0.000
144	A	171	VAL	0	-0.063	-0.035	14.095	-1.774	-1.774	0.000	0.000	0.000	0.000
145	A	172	ASP	-1	-0.805	-0.857	15.141	-16.942	-16.942	0.000	0.000	0.000	0.000
146	A	173	LEU	0	-0.006	-0.018	16.297	-0.958	-0.958	0.000	0.000	0.000	0.000
147	A	174	ALA	0	0.052	0.013	18.253	0.505	0.505	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.024	0.013	19.967	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	176	ARG	1	0.792	0.887	21.813	13.272	13.272	0.000	0.000	0.000	0.000
150	A	177	GLY	0	0.002	0.004	24.784	0.090	0.090	0.000	0.000	0.000	0.000
151	A	178	SER	0	-0.066	-0.032	26.040	0.434	0.434	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.949	0.975	24.170	10.533	10.533	0.000	0.000	0.000	0.000
153	A	180	TYR	0	-0.005	-0.008	23.472	-0.276	-0.276	0.000	0.000	0.000	0.000
154	A	181	MET	0	-0.022	0.005	16.668	-0.073	-0.073	0.000	0.000	0.000	0.000
155	A	182	THR	0	0.000	-0.009	21.650	0.401	0.401	0.000	0.000	0.000	0.000
156	A	183	THR	0	-0.057	-0.055	18.647	-0.651	-0.651	0.000	0.000	0.000	0.000
157	A	184	ILE	0	0.000	0.000	19.217	0.707	0.707	0.000	0.000	0.000	0.000
158	A	185	LEU	0	0.010	-0.001	18.595	-1.204	-1.204	0.000	0.000	0.000	0.000
159	A	186	ILE	0	-0.022	-0.019	17.658	0.570	0.570	0.000	0.000	0.000	0.000
160	A	187	ASP	-1	-0.847	-0.894	20.527	-13.164	-13.164	0.000	0.000	0.000	0.000
161	A	188	SER	0	-0.061	-0.039	23.218	0.302	0.302	0.000	0.000	0.000	0.000
162	A	189	TYR	0	-0.004	-0.009	20.393	-0.184	-0.184	0.000	0.000	0.000	0.000
163	A	190	GLN	0	-0.014	-0.002	23.259	-0.110	-0.110	0.000	0.000	0.000	0.000
164	A	191	THR	0	0.032	0.011	22.282	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	192	GLY	0	-0.036	-0.015	25.609	0.270	0.270	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.085	-0.041	28.438	0.590	0.590	0.000	0.000	0.000	0.000
167	A	194	SER	0	-0.034	-0.016	31.078	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	195	TYR	0	-0.053	-0.040	30.380	0.202	0.202	0.000	0.000	0.000	0.000
169	A	196	PRO	0	-0.008	0.006	36.107	0.043	0.043	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.780	-0.900	38.815	-8.131	-8.131	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.046	-0.029	40.120	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	199	PHE	0	-0.032	-0.013	34.447	0.082	0.082	0.000	0.000	0.000	0.000
173	A	200	PHE	0	-0.006	-0.012	33.234	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	201	VAL	0	-0.020	0.002	38.267	0.011	0.011	0.000	0.000	0.000	0.000
175	A	202	PHE	0	0.017	0.027	41.825	0.055	0.055	0.000	0.000	0.000	0.000
176	A	203	ASP	-1	-0.794	-0.886	43.361	-6.392	-6.392	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.880	0.936	46.388	6.200	6.200	0.000	0.000	0.000	0.000
178	A	205	LYS	1	0.787	0.865	49.108	6.460	6.460	0.000	0.000	0.000	0.000
179	A	206	ALA	0	-0.034	-0.006	45.599	0.075	0.075	0.000	0.000	0.000	0.000
180	A	207	TYR	0	0.016	0.019	41.922	-0.106	-0.106	0.000	0.000	0.000	0.000
181	A	208	PRO	0	-0.014	0.002	48.367	0.070	0.070	0.000	0.000	0.000	0.000
182	A	209	THR	0	-0.083	-0.092	51.180	0.104	0.104	0.000	0.000	0.000	0.000
183	A	210	ALA	0	-0.001	0.031	48.379	0.067	0.067	0.000	0.000	0.000	0.000
184	A	211	GLU	-1	-0.913	-0.956	50.397	-5.926	-5.926	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.055	-0.043	48.297	-0.159	-0.159	0.000	0.000	0.000	0.000
186	A	213	ILE	0	0.008	0.011	47.448	0.110	0.110	0.000	0.000	0.000	0.000
187	A	214	ASP	-1	-0.825	-0.897	46.991	-6.878	-6.878	0.000	0.000	0.000	0.000
188	A	215	MET	0	-0.084	-0.039	45.175	0.174	0.174	0.000	0.000	0.000	0.000
189	A	216	ARG	0	-0.135	-0.075	44.404	0.302	0.302	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLN)