FMO DATABASE

FMODB ID: VYLN1

Calculation Name: 4J2H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pentaethylene glycol | 1,2-ethanediol

Ligand 3-letter code: 1PE | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J2H

Chain ID: A

ChEMBL ID:

UniProt ID: Q930I9

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2953926.26253
FMO2-HF: Nuclear repulsion	2861540.976725
FMO2-HF: Total energy	-92385.285805
FMO2-MP2: Total energy	-92654.098569

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-76.709	-71.841	0.49	-2.189	-3.169	-0.012

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.918

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	6	PHE	0	0.001	-0.002	3.187	7.439	10.055	-0.005	-1.175	-1.436	-0.004
4	A	7	ASP	-1	-0.881	-0.903	2.792	-55.073	-52.911	0.496	-0.989	-1.669	-0.008
5	A	8	LEU	0	0.016	0.003	4.561	4.320	4.410	-0.001	-0.025	-0.064	0.000
6	A	9	SER	0	-0.053	-0.055	6.418	6.433	6.433	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.080	-0.023	8.132	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.791	0.885	9.238	27.865	27.865	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.880	0.939	11.910	18.560	18.560	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.039	0.020	15.394	0.387	0.387	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.013	0.018	17.164	0.694	0.694	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.017	-0.006	19.214	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.057	0.024	22.010	0.460	0.460	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.001	0.000	25.643	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.007	0.001	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.007	0.009	25.248	-0.170	-0.170	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.985	0.997	26.970	10.014	10.014	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.051	0.033	26.248	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.024	0.017	22.180	-0.525	-0.525	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.065	0.028	21.668	-0.722	-0.722	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.077	-0.047	21.540	-0.631	-0.631	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.009	-0.028	20.086	-0.580	-0.580	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.036	-0.018	16.719	-1.050	-1.050	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.007	0.005	16.516	-1.135	-1.135	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.018	0.011	17.093	-0.663	-0.663	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.037	0.027	13.744	-1.021	-1.021	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.018	-0.025	12.297	-2.143	-2.143	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.018	0.024	12.244	-1.610	-1.610	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.958	-0.978	12.476	-21.194	-21.194	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.028	-0.017	8.269	-1.793	-1.793	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.013	0.001	7.892	-4.374	-4.374	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.005	0.012	10.071	0.997	0.997	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.012	0.005	12.478	1.716	1.716	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.008	-0.008	15.968	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.004	0.005	18.367	0.814	0.814	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.011	-0.006	21.694	-0.279	-0.279	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.044	-0.001	24.140	0.393	0.393	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.005	-0.005	27.638	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.887	0.942	30.506	8.885	8.885	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.025	-0.018	33.539	0.169	0.169	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.059	0.022	30.650	-0.298	-0.298	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.824	-0.907	31.382	-9.231	-9.231	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.024	-0.008	32.362	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.023	-0.016	26.479	-0.266	-0.266	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.015	-0.002	27.258	-0.464	-0.464	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.860	-0.914	26.158	-11.530	-11.530	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.013	-0.024	22.498	-0.371	-0.371	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.867	0.942	22.669	10.899	10.899	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.014	0.019	23.303	-0.486	-0.486	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.052	-0.030	20.914	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.041	0.018	18.281	-0.733	-0.733	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.850	-0.919	18.833	-13.347	-13.347	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.897	0.963	19.983	13.694	13.694	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.042	-0.043	14.953	-0.639	-0.639	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.023	-0.003	15.710	-1.094	-1.094	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.803	0.915	10.602	25.798	25.798	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.938	0.968	17.137	14.563	14.563	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.037	0.027	19.196	-0.545	-0.545	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.051	-0.027	21.848	0.575	0.575	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.008	-0.009	24.137	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.006	0.004	27.066	0.391	0.391	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.021	0.009	29.656	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.034	0.004	28.693	-0.254	-0.254	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.818	-0.881	32.653	-8.560	-8.560	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.012	-0.002	29.875	0.107	0.107	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.875	0.909	33.135	8.183	8.183	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.888	-0.937	36.297	-8.192	-8.192	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.026	0.013	35.082	-0.316	-0.316	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.845	-0.921	34.553	-8.675	-8.675	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.019	0.021	34.036	-0.257	-0.257	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.093	-0.037	30.822	-0.430	-0.430	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.035	0.027	29.818	-0.460	-0.460	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.049	-0.055	30.310	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.004	-0.001	28.530	-0.219	-0.219	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.019	-0.025	24.853	-0.496	-0.496	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.943	0.983	25.562	9.629	9.629	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.050	0.028	26.783	-0.271	-0.271	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.021	-0.016	23.515	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.021	0.017	22.243	-0.514	-0.514	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.963	-0.979	22.992	-10.848	-10.848	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.035	-0.017	24.773	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.032	-0.026	18.588	-0.338	-0.338	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.023	0.012	19.678	-0.707	-0.707	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.022	-0.023	19.482	-0.498	-0.498	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.029	-0.045	18.590	0.033	0.033	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.769	-0.861	13.798	-21.311	-21.311	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.010	0.010	11.934	-0.969	-0.969	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.016	0.004	16.426	0.791	0.791	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.005	-0.008	18.045	-0.367	-0.367	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.012	-0.018	20.839	0.646	0.646	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.020	-0.035	23.119	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.050	-0.009	24.991	0.379	0.379	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.014	-0.010	28.540	0.014	0.014	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.063	-0.028	31.363	0.060	0.060	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.849	-0.930	32.697	-9.518	-9.518	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.065	-0.056	35.628	0.356	0.356	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.026	0.027	39.275	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.925	0.964	41.841	7.085	7.085	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.049	0.021	45.355	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.007	-0.022	45.936	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.032	-0.008	47.822	0.008	0.008	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.874	-0.930	49.619	-6.166	-6.166	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.097	-0.054	45.102	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.836	-0.918	47.896	-6.591	-6.591	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.915	-0.963	46.892	-6.670	-6.670	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.053	0.029	45.774	-0.182	-0.182	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.041	-0.009	42.701	-0.228	-0.228	0.000	0.000	0.000	0.000
108	A	111	TRP	0	0.014	0.000	41.866	-0.296	-0.296	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.843	-0.923	41.091	-7.595	-7.595	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.101	-0.053	39.681	-0.264	-0.264	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.038	-0.006	37.126	-0.315	-0.315	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.036	0.019	36.315	-0.345	-0.345	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.062	-0.049	36.137	-0.242	-0.242	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.057	-0.043	32.824	-0.225	-0.225	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.031	-0.011	31.814	-0.540	-0.540	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.028	0.005	31.178	-0.324	-0.324	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.964	0.996	32.060	7.974	7.974	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.091	0.035	32.296	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.004	0.006	27.928	-0.283	-0.283	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.017	0.014	27.922	-0.396	-0.396	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.031	0.001	29.477	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	125	CYS	0	-0.027	-0.005	26.494	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.020	0.003	24.907	-0.385	-0.385	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.013	0.015	25.670	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.053	-0.025	27.802	0.007	0.007	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.021	-0.003	22.169	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.039	0.021	22.882	-0.427	-0.427	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.865	0.937	23.933	10.234	10.234	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.002	0.000	21.972	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	133	MET	0	-0.047	-0.007	18.486	-0.405	-0.405	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.007	-0.003	20.982	-0.408	-0.408	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.951	-0.963	23.483	-11.155	-11.155	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.066	-0.033	19.968	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.022	-0.009	16.043	0.716	0.716	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.048	0.037	17.034	-0.837	-0.837	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.022	-0.034	15.112	-0.259	-0.259	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.057	-0.014	14.301	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.027	0.004	16.312	0.460	0.460	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.016	-0.003	16.625	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.003	-0.016	19.964	0.511	0.511	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.007	0.009	21.575	-0.246	-0.246	0.000	0.000	0.000	0.000
142	A	145	CYS	0	-0.008	0.012	24.694	0.587	0.587	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.020	0.007	27.033	0.128	0.128	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.070	0.041	28.748	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.006	-0.011	30.525	0.201	0.201	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.060	-0.056	29.348	0.119	0.119	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.047	-0.036	25.580	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.002	0.002	32.504	0.249	0.249	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.003	0.006	35.630	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.027	0.007	35.009	0.013	0.013	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.024	0.016	39.216	0.064	0.064	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.009	-0.018	42.153	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.072	0.051	37.882	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.011	0.006	38.754	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.051	0.019	39.623	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.007	0.026	30.994	-0.239	-0.239	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.069	0.020	34.929	-0.287	-0.287	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.014	0.000	35.247	-0.205	-0.205	0.000	0.000	0.000	0.000
159	A	162	SER	0	0.006	-0.017	34.214	-0.141	-0.141	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.907	0.952	28.421	10.609	10.609	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.007	0.032	30.581	-0.429	-0.429	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.004	0.001	32.218	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.011	-0.002	27.189	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.026	0.019	26.480	-0.484	-0.484	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.015	-0.005	28.638	-0.206	-0.206	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.012	-0.004	27.998	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.014	-0.011	23.540	-0.378	-0.378	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.960	0.982	25.360	10.776	10.776	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.004	0.014	27.236	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.036	0.009	25.706	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.029	0.004	23.044	-0.308	-0.308	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.064	-0.041	23.743	-0.258	-0.258	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.941	-0.964	26.405	-10.464	-10.464	0.000	0.000	0.000	0.000
174	A	177	TRP	0	-0.041	-0.044	23.684	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.048	0.039	21.053	-0.539	-0.539	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.038	-0.022	21.321	-0.429	-0.429	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.017	-0.002	22.757	-0.097	-0.097	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.043	-0.028	15.168	-0.587	-0.587	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.013	0.003	17.495	-0.986	-0.986	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.796	0.919	11.998	23.274	23.274	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.001	0.003	18.329	-0.269	-0.269	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.014	-0.031	17.501	0.652	0.652	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.012	0.003	20.678	0.343	0.343	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.007	0.007	17.571	-0.592	-0.592	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.008	-0.009	21.716	0.551	0.551	0.000	0.000	0.000	0.000
186	A	189	PRO	0	-0.017	0.001	23.830	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.019	0.004	25.273	0.484	0.484	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.016	-0.007	28.068	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.005	0.005	22.095	-0.124	-0.124	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.975	0.973	27.546	11.146	11.146	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.000	0.003	24.772	0.412	0.412	0.000	0.000	0.000	0.000
192	A	195	ALA	0	-0.015	-0.010	28.045	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.057	0.000	29.794	0.146	0.146	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.022	-0.001	32.287	0.129	0.129	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.043	-0.008	34.881	0.244	0.244	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.101	0.037	37.961	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.048	-0.018	38.526	0.131	0.131	0.000	0.000	0.000	0.000
198	A	201	TYR	0	-0.069	-0.047	34.501	0.008	0.008	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.929	-0.956	38.191	-7.858	-7.858	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.833	-0.911	40.593	-7.140	-7.140	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.882	-0.951	41.094	-7.503	-7.503	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.902	-0.945	41.578	-7.039	-7.039	0.000	0.000	0.000	0.000
203	A	206	TRP	0	-0.110	-0.068	34.653	-0.196	-0.196	0.000	0.000	0.000	0.000
204	A	207	GLN	0	-0.027	-0.022	35.815	-0.109	-0.109	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.005	-0.001	37.448	-0.237	-0.237	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.909	0.962	38.828	7.189	7.189	0.000	0.000	0.000	0.000
207	A	210	MET	0	-0.044	-0.006	34.194	-0.147	-0.147	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.035	-0.018	32.726	-0.286	-0.286	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.899	-0.950	34.561	-8.004	-8.004	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.943	0.979	35.425	8.357	8.357	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.020	0.007	29.280	-0.287	-0.287	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.012	0.023	29.282	0.072	0.072	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.010	-0.009	23.060	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.825	0.910	28.716	8.985	8.985	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.768	0.859	22.324	13.107	13.107	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.082	0.031	29.120	-0.150	-0.150	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.039	-0.012	25.036	-0.216	-0.216	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.934	0.945	22.175	13.838	13.838	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.838	-0.927	20.212	-14.412	-14.412	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.001	-0.013	17.585	-0.430	-0.430	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.827	-0.869	17.363	-14.837	-14.837	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.002	-0.006	18.547	0.090	0.090	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.046	0.026	16.227	-0.583	-0.583	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.022	0.002	12.328	-1.058	-1.058	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.005	0.002	12.344	-1.578	-1.578	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.038	0.015	14.596	-0.308	-0.308	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.036	0.024	8.765	-0.483	-0.483	0.000	0.000	0.000	0.000
228	A	231	PHE	0	-0.009	-0.004	9.845	-1.638	-1.638	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.019	0.014	10.896	-1.017	-1.017	0.000	0.000	0.000	0.000
230	A	233	CYS	0	-0.011	0.002	11.925	1.178	1.178	0.000	0.000	0.000	0.000
231	A	234	SER	0	-0.055	-0.026	7.096	-1.470	-1.470	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.851	-0.933	5.928	-35.368	-35.368	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.058	-0.036	7.147	2.609	2.609	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.032	-0.004	8.632	2.924	2.924	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.025	0.006	10.256	2.066	2.066	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.041	-0.021	12.105	1.610	1.610	0.000	0.000	0.000	0.000
237	A	240	ILE	0	-0.039	-0.008	14.681	1.217	1.217	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.069	0.029	16.777	-0.647	-0.647	0.000	0.000	0.000	0.000
239	A	242	GLY	0	0.009	0.006	19.682	0.425	0.425	0.000	0.000	0.000	0.000
240	A	243	HIS	0	-0.014	0.003	19.253	0.973	0.973	0.000	0.000	0.000	0.000
241	A	244	CYS	0	-0.028	-0.019	21.935	-0.114	-0.114	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.002	0.009	16.770	0.140	0.140	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.016	0.020	21.021	0.036	0.036	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.000	-0.002	20.896	-0.507	-0.507	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.773	-0.911	22.760	-11.578	-11.578	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.001	0.003	24.868	0.429	0.429	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.015	-0.009	26.316	0.243	0.243	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.019	-0.010	27.564	0.349	0.349	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.018	-0.025	27.593	0.290	0.290	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.065	-0.021	28.224	0.093	0.093	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.096	-0.066	30.337	0.095	0.095	0.000	0.000	0.000	0.000
252	A	255	ILE	-1	-0.913	-0.917	33.338	-8.534	-8.534	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)