FMO DATABASE

FMODB ID: 2M3VR

Calculation Name: 4E6P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E6P

Chain ID: A

ChEMBL ID:

UniProt ID: Q92N06

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3106040.131981
FMO2-HF: Nuclear repulsion	3011018.34475
FMO2-HF: Total energy	-95021.78723
FMO2-MP2: Total energy	-95299.618671

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-473.091	-466.769	27.043	-18.344	-15.02	-0.212

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.683 / q_NPA : 1.814

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	4	LEU	0	-0.021	0.004	3.194	15.215	17.833	0.018	-1.172	-1.465	-0.003
4	A	5	GLU	-1	-0.872	-0.924	1.793	-155.390	-154.488	12.773	-7.791	-5.884	-0.096
5	A	6	GLY	0	0.008	0.010	3.657	11.265	11.508	0.008	-0.084	-0.166	-0.001
28	A	29	GLU	-1	-0.766	-0.877	2.503	-139.140	-134.403	1.311	-2.730	-3.317	-0.029
29	A	30	GLY	0	-0.005	0.002	1.784	-48.977	-51.149	12.900	-6.683	-4.046	-0.082
30	A	31	ALA	0	-0.016	0.011	3.254	8.409	8.403	0.033	0.116	-0.142	-0.001
6	A	7	LYS	1	0.886	0.960	6.863	61.494	61.494	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.017	0.005	8.959	-1.085	-1.085	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.013	-0.006	10.831	0.648	0.648	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.016	0.020	12.734	1.445	1.445	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.001	0.009	12.711	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.057	0.043	17.026	0.818	0.818	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.015	0.000	20.829	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.037	-0.036	17.241	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.026	0.019	18.655	-1.150	-1.150	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.794	0.848	21.104	22.791	22.791	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.022	0.010	21.120	-0.530	-0.530	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.021	0.004	18.500	-1.013	-1.013	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.048	0.022	17.298	-1.840	-1.840	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.766	0.888	16.105	29.475	29.475	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.048	0.022	15.175	-1.783	-1.783	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.031	-0.038	12.900	-3.043	-3.043	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.055	0.034	11.356	-3.934	-3.934	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.827	-0.896	10.643	-39.607	-39.607	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.052	-0.032	9.084	-4.720	-4.720	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.033	-0.051	7.230	-7.540	-7.540	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.036	0.035	5.857	-9.456	-9.456	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.910	0.956	5.656	45.452	45.452	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.020	-0.014	6.525	2.946	2.946	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.056	-0.038	9.932	1.035	1.035	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.062	0.034	12.451	1.638	1.638	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.035	-0.035	14.621	-0.194	-0.194	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.037	0.019	17.819	1.630	1.630	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.821	-0.932	20.768	-24.561	-24.561	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.009	0.014	23.767	0.474	0.474	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.881	-0.936	26.756	-20.154	-20.154	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.035	0.001	24.651	-0.909	-0.909	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.825	-0.895	25.505	-21.305	-21.305	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.828	0.900	22.349	24.300	24.300	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.052	0.015	21.727	-1.118	-1.118	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.847	0.908	20.949	20.212	20.212	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.057	-0.028	21.730	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.026	-0.014	18.988	-0.715	-0.715	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.001	-0.003	16.919	-1.537	-1.537	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.020	-0.008	16.948	-1.344	-1.344	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.826	-0.895	18.552	-27.108	-27.108	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.030	-0.009	12.518	-1.200	-1.200	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.015	0.021	13.170	-2.678	-2.678	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.010	-0.029	12.886	-0.479	-0.479	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.007	0.017	9.363	0.075	0.075	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.006	0.000	11.414	-1.007	-1.007	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.029	0.014	13.945	2.625	2.625	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.020	0.001	17.384	-0.261	-0.261	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.017	-0.002	19.749	0.740	0.740	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.008	-0.003	22.318	0.166	0.166	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.048	-0.028	23.074	-0.286	-0.286	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.816	-0.885	26.094	-18.969	-18.969	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.004	-0.015	25.241	0.120	0.120	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.070	-0.057	28.187	0.348	0.348	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.780	0.867	31.017	17.927	17.927	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.011	-0.025	29.792	-0.368	-0.368	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.765	-0.851	30.355	-18.371	-18.371	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.008	0.003	27.952	-0.412	-0.412	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.018	0.000	25.577	-0.894	-0.894	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.845	-0.920	25.544	-21.527	-21.527	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.021	-0.008	26.320	-0.557	-0.557	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.022	0.011	22.781	-0.607	-0.607	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.032	-0.011	21.222	-1.454	-1.454	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.002	-0.007	21.775	-0.869	-0.869	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.056	0.017	22.600	-0.496	-0.496	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.064	-0.047	16.645	-1.246	-1.246	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.100	-0.041	18.006	-1.478	-1.478	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.982	-0.966	20.254	-23.271	-23.271	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.028	-0.012	15.918	0.596	0.596	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.021	-0.008	14.150	-1.902	-1.902	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.023	0.009	15.377	1.378	1.378	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.035	-0.034	17.051	0.801	0.801	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.024	0.002	15.133	-0.809	-0.809	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.889	-0.933	12.086	-42.767	-42.767	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.025	-0.020	9.341	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.000	0.013	13.812	0.559	0.559	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.003	-0.007	14.289	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.012	-0.015	17.307	0.879	0.879	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.026	-0.046	19.458	0.086	0.086	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.035	-0.001	21.328	0.799	0.799	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.016	-0.019	24.326	0.410	0.410	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.020	0.000	27.382	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.005	-0.007	30.777	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.818	-0.896	32.749	-15.826	-15.826	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.105	-0.044	36.601	-0.197	-0.197	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.065	0.033	39.330	0.275	0.275	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.014	0.017	43.042	-0.179	-0.179	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.011	-0.014	44.243	0.080	0.080	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.028	-0.018	46.702	0.033	0.033	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.841	-0.904	46.990	-12.925	-12.925	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.057	-0.009	42.920	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.030	0.022	44.143	0.136	0.136	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.952	0.969	43.663	13.051	13.051	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.837	-0.933	42.152	-14.105	-14.105	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.081	-0.051	39.616	-0.468	-0.468	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.002	-0.012	38.397	-0.396	-0.396	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.900	-0.965	38.082	-14.952	-14.952	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.954	0.989	35.211	15.801	15.801	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.020	0.005	33.658	-0.593	-0.593	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.007	-0.012	33.038	-0.658	-0.658	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.002	0.009	33.318	-0.485	-0.485	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.008	0.000	28.912	-0.497	-0.497	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.009	-0.011	28.619	-1.013	-1.013	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.039	0.003	28.604	-0.680	-0.680	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.003	0.000	29.922	-0.435	-0.435	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.093	0.051	28.563	-0.311	-0.311	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.063	-0.033	24.624	-1.079	-1.079	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.003	0.001	25.605	-0.774	-0.774	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.004	-0.010	27.691	-0.182	-0.182	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.023	0.003	22.233	-0.225	-0.225	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.021	-0.004	23.031	-0.845	-0.845	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.020	-0.014	24.111	-0.137	-0.137	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.015	0.008	25.258	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.037	0.015	20.064	-0.341	-0.341	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.015	0.007	21.560	-0.726	-0.726	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.897	0.945	23.388	20.469	20.469	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.031	0.018	20.232	1.289	1.289	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.056	-0.025	16.765	-0.217	-0.217	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.038	-0.019	20.669	-0.276	-0.276	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.024	-0.007	24.027	0.136	0.136	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.024	0.001	17.535	0.203	0.203	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.005	0.002	20.792	-0.556	-0.556	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.882	0.937	15.682	33.877	33.877	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.018	0.032	17.184	-1.773	-1.773	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.001	-0.018	15.524	-0.284	-0.284	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.732	0.872	12.679	45.199	45.199	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.039	0.009	15.914	0.441	0.441	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.013	0.009	14.101	0.884	0.884	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.011	-0.013	18.416	0.252	0.252	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.020	0.030	19.958	-0.805	-0.805	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.037	0.024	22.735	1.397	1.397	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.022	-0.023	25.721	0.203	0.203	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.070	0.042	27.346	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.020	-0.008	29.709	0.533	0.533	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.005	-0.003	30.469	0.519	0.519	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.808	0.897	25.506	23.224	23.224	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.803	0.893	31.927	18.886	18.886	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.018	0.018	35.261	-0.237	-0.237	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.784	-0.904	34.678	-17.960	-17.960	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.025	-0.018	39.175	0.040	0.040	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.010	0.014	40.854	0.289	0.289	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.055	0.023	35.158	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.030	0.029	37.222	-0.452	-0.452	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.047	0.028	36.772	-0.282	-0.282	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.058	0.031	28.469	-0.510	-0.510	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.041	-0.008	33.201	-0.574	-0.574	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.022	0.015	33.993	-0.435	-0.435	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.055	-0.023	32.013	-0.442	-0.442	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.893	0.939	26.120	22.381	22.381	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.027	0.019	29.894	-0.628	-0.628	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.042	-0.015	32.043	-0.222	-0.222	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.019	0.011	25.971	-0.276	-0.276	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.002	0.026	27.246	-0.777	-0.777	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.017	0.016	28.685	-0.432	-0.432	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.013	0.005	28.829	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.003	-0.007	23.607	-0.769	-0.769	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.030	-0.012	26.160	0.019	0.019	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.012	-0.004	28.212	0.098	0.098	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.019	0.000	25.861	0.036	0.036	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.014	0.014	24.348	-0.636	-0.636	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.009	-0.013	25.243	-0.312	-0.312	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.901	-0.933	28.009	-20.887	-20.887	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.021	0.007	23.952	0.053	0.053	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.047	0.044	20.432	-0.798	-0.798	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.760	0.862	23.268	20.867	20.867	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.003	-0.001	23.959	-0.152	-0.152	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.901	0.943	19.070	27.421	27.421	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.039	0.032	19.057	-1.777	-1.777	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.041	-0.020	16.611	-0.334	-0.334	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.000	0.008	18.732	-0.942	-0.942	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.013	-0.034	18.231	2.017	2.017	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.017	0.011	20.985	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.024	0.017	16.345	-0.367	-0.367	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.000	-0.006	20.926	0.953	0.953	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.002	0.008	21.730	0.068	0.068	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.041	0.011	23.958	1.012	1.012	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.057	-0.019	26.992	0.082	0.082	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.001	0.007	22.323	-0.368	-0.368	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.795	-0.887	25.278	-20.429	-20.429	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.003	-0.016	24.752	-1.216	-1.216	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.825	-0.876	26.418	-21.763	-21.763	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.043	0.016	27.465	1.158	1.158	0.000	0.000	0.000	0.000
190	A	191	TRP	0	0.015	-0.001	28.848	1.017	1.017	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.828	-0.883	31.789	-16.256	-16.256	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.035	0.019	34.362	0.573	0.573	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.025	-0.008	32.071	0.450	0.450	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.772	-0.872	35.326	-15.739	-15.739	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.001	0.001	37.358	0.488	0.488	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.012	-0.002	37.139	0.476	0.476	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.028	-0.008	35.640	0.318	0.318	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.035	-0.007	40.723	0.351	0.351	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.912	0.973	43.053	14.105	14.105	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.089	-0.084	42.969	0.225	0.225	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.812	-0.877	41.646	-15.095	-15.095	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.067	-0.021	45.685	0.190	0.190	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.813	0.886	42.224	14.677	14.677	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.012	0.006	44.450	0.021	0.021	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.796	0.863	38.051	15.589	15.589	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.007	-0.007	38.032	0.085	0.085	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.887	-0.933	38.431	-14.522	-14.522	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.831	0.914	37.190	15.918	15.918	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.864	0.900	30.181	19.588	19.588	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.819	0.899	34.416	15.451	15.451	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.025	0.013	35.931	-0.295	-0.295	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.049	-0.027	32.420	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.012	-0.021	31.519	-0.515	-0.515	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.873	-0.925	31.995	-16.864	-16.864	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.019	0.001	34.784	0.127	0.127	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.042	0.002	27.886	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.010	-0.005	29.543	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.057	-0.022	22.651	-0.169	-0.169	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.009	0.013	27.920	-0.234	-0.234	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.738	0.826	21.038	26.797	26.797	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.015	0.025	27.472	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.012	0.020	23.364	-0.639	-0.639	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.036	-0.046	19.981	0.361	0.361	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.048	0.006	18.185	-0.465	-0.465	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.849	-0.937	13.999	-40.102	-40.102	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.768	-0.822	15.018	-31.396	-31.396	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.007	-0.001	16.698	-0.585	-0.585	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.049	-0.025	11.388	-2.500	-2.500	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.020	0.014	10.833	-3.342	-3.342	0.000	0.000	0.000	0.000
230	A	231	MET	0	0.020	0.015	11.358	-2.982	-2.982	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.030	0.013	13.076	-0.468	-0.468	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.012	0.006	6.589	-1.419	-1.419	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.001	0.005	9.631	-1.636	-1.636	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.002	-0.016	10.690	-0.684	-0.684	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.017	0.016	10.340	2.390	2.390	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.045	-0.027	7.292	-3.682	-3.682	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.058	0.015	7.951	4.755	4.755	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.980	-0.985	7.338	-62.794	-62.794	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.017	-0.009	10.295	4.898	4.898	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.829	-0.910	12.764	-43.667	-43.667	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.062	-0.024	14.932	2.521	2.521	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.044	0.002	15.401	1.904	1.904	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.027	0.022	18.667	-0.733	-0.733	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.019	-0.011	21.887	0.710	0.710	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.058	-0.018	20.983	1.392	1.392	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.007	-0.017	22.743	-0.203	-0.203	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.039	0.015	17.404	1.211	1.211	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.030	0.020	21.874	-0.564	-0.564	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.026	-0.013	18.316	-0.863	-0.863	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.823	-0.929	21.533	-23.841	-23.841	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.024	0.019	23.818	0.839	0.839	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.037	0.006	25.476	0.681	0.681	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.057	-0.040	27.563	1.052	1.052	0.000	0.000	0.000	0.000
254	A	255	TRP	0	-0.028	-0.023	28.717	1.106	1.106	0.000	0.000	0.000	0.000
255	A	256	MET	0	0.010	0.020	28.209	-0.841	-0.841	0.000	0.000	0.000	0.000
256	A	257	SER	-1	-0.928	-0.964	26.587	-22.562	-22.562	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)