FMO DATABASE

FMODB ID: 875MY

Calculation Name: 3FA5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | chloride ion

Ligand 3-letter code: EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FA5

Chain ID: B

ChEMBL ID:

UniProt ID: A1B7S1

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3833547.587917
FMO2-HF: Nuclear repulsion	3726132.366714
FMO2-HF: Total energy	-107415.221203
FMO2-MP2: Total energy	-107722.246689

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:6:GLY)

Summations of interaction energy for fragment #1(A:6: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.
-208.35	-203.995	7.518	-6.267	-5.604	-0.069

Interaction energy analysis for fragmet #1(A:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.929

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	8	PRO	0	0.049	0.019	3.852	-1.998	-1.313	0.000	-0.279	-0.406	0.000
258	A	263	GLU	-1	-0.934	-0.953	3.490	-62.791	-62.034	0.007	-0.293	-0.470	-0.002
259	A	264	ARG	1	0.660	0.792	2.007	-6.990	-4.467	7.499	-5.578	-4.444	-0.066
260	A	265	PRO	0	-0.004	0.011	3.493	9.858	10.248	0.012	-0.117	-0.284	-0.001
4	A	9	CYS	0	-0.039	0.000	6.456	2.210	2.210	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.011	0.016	8.093	1.321	1.321	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.039	0.023	11.928	0.050	0.050	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.035	-0.015	14.227	1.002	1.002	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.020	0.000	17.688	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.015	0.012	20.623	0.432	0.432	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.006	-0.002	23.729	0.159	0.159	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.031	0.016	26.377	0.128	0.128	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.035	0.015	28.992	0.271	0.271	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.010	-0.020	30.340	0.265	0.265	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.071	-0.038	33.005	0.282	0.282	0.000	0.000	0.000	0.000
15	A	20	PRO	0	0.010	0.023	30.408	0.263	0.263	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.029	-0.009	33.657	0.023	0.023	0.000	0.000	0.000	0.000
17	A	22	LYS	1	0.845	0.906	34.731	8.808	8.808	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.855	-0.918	37.098	-8.006	-8.006	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.084	-0.031	33.961	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.013	-0.036	29.689	0.008	0.008	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.036	0.034	33.697	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.013	0.003	29.866	0.082	0.082	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.023	-0.008	30.830	-0.282	-0.282	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.011	0.020	29.228	0.388	0.388	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.038	-0.016	32.474	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.003	-0.025	35.501	0.090	0.090	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.049	0.021	34.240	-0.223	-0.223	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.002	0.004	34.112	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.688	-0.816	33.371	-9.117	-9.117	0.000	0.000	0.000	0.000
30	A	35	GLN	0	-0.069	-0.049	30.543	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.006	0.014	29.246	-0.473	-0.473	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.944	-0.960	29.003	-10.068	-10.068	0.000	0.000	0.000	0.000
33	A	38	SER	0	0.010	0.005	27.489	-0.518	-0.518	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.026	-0.052	24.355	-0.669	-0.669	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.029	-0.009	24.132	-0.489	-0.489	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.852	-0.941	24.191	-12.105	-12.105	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.047	-0.037	21.338	-0.700	-0.700	0.000	0.000	0.000	0.000
38	A	43	PHE	0	-0.035	-0.012	19.787	-1.079	-1.079	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.920	-0.964	19.490	-13.827	-13.827	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.066	-0.028	18.915	-0.634	-0.634	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.002	-0.002	15.451	-1.121	-1.121	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.048	-0.019	15.120	-1.202	-1.202	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.005	-0.015	14.364	0.763	0.763	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.044	-0.020	17.096	0.510	0.510	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.080	0.037	19.652	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	51	HIS	0	-0.050	-0.028	22.935	0.772	0.772	0.000	0.000	0.000	0.000
47	A	52	CYS	0	-0.016	-0.009	24.529	0.205	0.205	0.000	0.000	0.000	0.000
48	A	53	HIS	0	-0.019	-0.024	28.218	0.600	0.600	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.025	0.022	31.466	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.750	0.857	33.036	9.190	9.190	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.769	-0.877	37.526	-7.407	-7.407	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.834	-0.907	40.880	-7.499	-7.499	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.972	-0.968	43.337	-6.709	-6.709	0.000	0.000	0.000	0.000
54	A	59	GLY	0	-0.005	-0.007	39.552	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.820	0.899	38.680	6.874	6.874	0.000	0.000	0.000	0.000
56	A	61	PRO	0	-0.025	-0.010	36.148	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.008	-0.003	37.099	0.230	0.230	0.000	0.000	0.000	0.000
58	A	63	SER	0	0.002	-0.034	36.543	-0.325	-0.325	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.864	-0.939	37.625	-7.809	-7.809	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.016	0.001	37.950	-0.210	-0.210	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.847	-0.908	38.158	-7.705	-7.705	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.768	0.857	37.492	7.587	7.587	0.000	0.000	0.000	0.000
63	A	68	PHE	0	-0.015	-0.015	31.268	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.008	0.004	33.974	-0.315	-0.315	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.035	0.017	35.300	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.011	-0.012	30.356	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.815	0.902	30.458	9.737	9.737	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.928	-0.958	31.010	-8.874	-8.874	0.000	0.000	0.000	0.000
69	A	74	GLY	0	-0.004	-0.012	32.746	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.012	-0.018	26.283	-0.237	-0.237	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.854	-0.913	27.991	-10.756	-10.756	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.877	0.950	29.634	9.195	9.195	0.000	0.000	0.000	0.000
73	A	78	HIS	0	-0.041	-0.031	29.705	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	79	CYS	0	-0.052	-0.003	24.367	-0.202	-0.202	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.040	0.033	25.036	-0.346	-0.346	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.078	0.017	23.118	-0.477	-0.477	0.000	0.000	0.000	0.000
77	A	82	MET	0	-0.086	-0.025	20.700	-0.574	-0.574	0.000	0.000	0.000	0.000
78	A	83	ILE	0	-0.043	-0.021	18.126	0.515	0.515	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.023	0.011	22.110	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	85	GLN	0	-0.021	-0.038	21.373	0.366	0.366	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.010	0.005	25.400	0.132	0.132	0.000	0.000	0.000	0.000
82	A	87	SER	0	0.019	0.018	28.613	0.011	0.011	0.000	0.000	0.000	0.000
83	A	88	THR	0	0.013	-0.007	29.658	0.398	0.398	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.033	0.029	31.576	0.239	0.239	0.000	0.000	0.000	0.000
85	A	90	GLY	0	0.044	0.004	32.401	0.284	0.284	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.853	0.917	30.957	9.812	9.812	0.000	0.000	0.000	0.000
87	A	92	SER	0	0.048	0.030	33.808	0.186	0.186	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.027	0.044	36.848	0.136	0.136	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.008	-0.008	38.908	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.033	0.009	41.092	0.100	0.100	0.000	0.000	0.000	0.000
91	A	96	GLN	0	0.036	0.003	39.732	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.004	0.015	39.845	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.782	0.879	33.316	8.942	8.942	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.072	0.017	35.005	-0.312	-0.312	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.047	-0.018	36.454	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.006	0.015	33.198	0.115	0.115	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.002	0.004	31.724	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.016	-0.004	34.273	-0.174	-0.174	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.032	0.005	33.959	0.058	0.058	0.000	0.000	0.000	0.000
100	A	105	CYS	0	-0.054	-0.016	32.488	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.026	0.022	28.187	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.777	-0.854	23.892	-12.892	-12.892	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.039	-0.014	20.393	-0.453	-0.453	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.040	0.016	25.452	0.405	0.405	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.040	-0.004	25.673	-0.277	-0.277	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.034	0.021	26.479	0.478	0.478	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.029	-0.011	27.413	-0.284	-0.284	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.001	-0.007	27.981	0.329	0.329	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.020	0.006	30.581	0.203	0.203	0.000	0.000	0.000	0.000
110	A	115	SER	0	0.001	0.021	32.376	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	116	ASN	0	0.001	-0.008	31.455	-0.254	-0.254	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.043	0.026	33.880	0.288	0.288	0.000	0.000	0.000	0.000
113	A	118	PHE	0	0.030	0.020	30.366	-0.296	-0.296	0.000	0.000	0.000	0.000
114	A	119	PRO	0	-0.017	-0.002	33.055	0.287	0.287	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.016	-0.014	35.814	0.115	0.115	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.896	0.957	36.868	8.549	8.549	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.076	0.042	37.745	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.056	-0.012	30.814	0.223	0.223	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.921	-0.973	35.505	-7.727	-7.727	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.007	-0.017	32.754	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.021	0.009	36.065	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	127	PRO	0	0.037	0.011	37.189	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.840	-0.917	37.720	-7.614	-7.614	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.070	-0.032	37.108	0.013	0.013	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.018	0.000	32.435	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.794	-0.886	34.146	-8.938	-8.938	0.000	0.000	0.000	0.000
127	A	132	TRP	0	-0.023	-0.006	36.213	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.000	-0.006	33.164	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.027	0.014	31.765	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.002	0.004	32.736	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.806	-0.905	35.434	-8.134	-8.134	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.049	-0.019	29.714	-0.190	-0.190	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.029	-0.005	30.486	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.759	0.875	32.655	8.107	8.107	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.023	-0.025	33.342	0.269	0.269	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.902	-0.942	29.152	-11.333	-11.333	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.034	0.019	27.670	-0.380	-0.380	0.000	0.000	0.000	0.000
138	A	143	LYS	1	0.931	0.969	20.305	14.876	14.876	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.007	-0.022	24.704	-0.170	-0.170	0.000	0.000	0.000	0.000
140	A	145	GLU	-1	-0.795	-0.867	20.038	-16.015	-16.015	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.038	-0.037	22.522	0.581	0.581	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.809	-0.902	23.102	-12.361	-12.361	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.014	-0.002	23.260	0.651	0.651	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.013	-0.007	24.348	-0.325	-0.325	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.880	-0.940	27.008	-10.230	-10.230	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.038	0.022	24.879	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.030	-0.029	26.780	-0.183	-0.183	0.000	0.000	0.000	0.000
148	A	153	HIS	0	-0.002	-0.005	26.915	-0.189	-0.189	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.057	0.033	21.741	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.016	-0.011	25.205	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	156	GLN	0	-0.007	-0.002	27.791	0.184	0.184	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.057	0.034	25.381	0.157	0.157	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.883	0.940	24.361	12.230	12.230	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.875	0.933	27.009	9.495	9.495	0.000	0.000	0.000	0.000
155	A	160	MET	0	0.023	0.014	29.626	0.058	0.058	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.011	0.014	26.431	0.066	0.066	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.082	-0.027	28.394	0.011	0.011	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.828	-0.897	30.717	-9.044	-9.044	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.007	0.012	31.636	0.255	0.255	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.733	0.821	32.583	9.027	9.027	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.038	-0.025	26.501	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.057	0.029	27.316	0.015	0.015	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.024	-0.007	24.438	-0.479	-0.479	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.007	-0.005	18.831	0.032	0.032	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.024	-0.020	21.663	-0.331	-0.331	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.010	0.022	15.241	-0.997	-0.997	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.015	-0.010	18.878	0.680	0.680	0.000	0.000	0.000	0.000
168	A	173	GLN	0	0.000	-0.029	18.264	-0.707	-0.707	0.000	0.000	0.000	0.000
169	A	174	PHE	0	-0.036	-0.033	16.220	0.926	0.926	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.029	0.020	20.272	-0.356	-0.356	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.057	-0.019	21.221	0.141	0.141	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.008	0.000	23.803	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.042	-0.007	25.991	0.409	0.409	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.951	0.961	28.766	8.680	8.680	0.000	0.000	0.000	0.000
175	A	180	ASN	0	-0.084	-0.069	32.141	0.093	0.093	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.009	0.012	29.725	0.173	0.173	0.000	0.000	0.000	0.000
177	A	182	MET	0	0.054	0.054	25.292	0.211	0.211	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.020	0.003	26.805	-0.223	-0.223	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.033	0.003	22.220	-0.299	-0.299	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.876	-0.935	23.380	-12.383	-12.383	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.849	0.882	13.843	18.458	18.458	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.926	-0.936	20.007	-13.212	-13.212	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.034	-0.014	21.845	-0.316	-0.316	0.000	0.000	0.000	0.000
184	A	189	PHE	0	-0.007	-0.003	14.104	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.767	-0.866	16.089	-18.657	-18.657	0.000	0.000	0.000	0.000
186	A	191	TYR	0	0.003	-0.003	18.140	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	192	TYR	0	0.013	-0.001	19.641	0.474	0.474	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.014	0.021	13.362	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	194	HIS	0	-0.036	-0.012	16.863	0.416	0.416	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.049	-0.043	18.657	0.503	0.503	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.004	-0.007	16.753	0.476	0.476	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.897	0.976	10.774	23.287	23.287	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.966	0.985	17.421	12.682	12.682	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.075	-0.023	20.887	0.795	0.795	0.000	0.000	0.000	0.000
195	A	200	PHE	0	-0.026	-0.026	19.072	0.733	0.733	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.049	0.041	17.776	-0.099	-0.099	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.893	-0.977	13.318	-18.818	-18.818	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.907	-0.964	10.158	-28.261	-28.261	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.062	-0.012	12.550	-0.593	-0.593	0.000	0.000	0.000	0.000
200	A	205	PRO	0	-0.024	-0.017	13.361	-0.572	-0.572	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.011	0.020	11.943	1.374	1.374	0.000	0.000	0.000	0.000
202	A	207	CYS	0	-0.042	-0.007	13.536	-1.445	-1.445	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.001	0.004	15.367	0.996	0.996	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.049	0.032	17.113	-0.483	-0.483	0.000	0.000	0.000	0.000
205	A	210	GLY	0	-0.004	0.006	19.896	0.507	0.507	0.000	0.000	0.000	0.000
206	A	211	ILE	0	0.015	-0.003	21.455	0.162	0.162	0.000	0.000	0.000	0.000
207	A	212	GLY	0	-0.005	-0.009	25.070	0.110	0.110	0.000	0.000	0.000	0.000
208	A	213	PRO	0	-0.025	-0.035	24.403	-0.412	-0.412	0.000	0.000	0.000	0.000
209	A	214	SER	0	0.015	0.006	22.417	-0.403	-0.403	0.000	0.000	0.000	0.000
210	A	215	GLN	0	-0.002	0.024	19.775	-0.676	-0.676	0.000	0.000	0.000	0.000
211	A	216	ILE	0	0.019	0.005	16.910	-0.809	-0.809	0.000	0.000	0.000	0.000
212	A	217	VAL	0	0.000	0.007	16.710	-0.991	-0.991	0.000	0.000	0.000	0.000
213	A	218	LEU	0	0.033	-0.004	16.387	-0.823	-0.823	0.000	0.000	0.000	0.000
214	A	219	ASN	0	0.020	0.021	14.275	-1.253	-1.253	0.000	0.000	0.000	0.000
215	A	220	GLU	-1	-0.762	-0.834	12.277	-23.001	-23.001	0.000	0.000	0.000	0.000
216	A	221	TRP	0	-0.025	-0.004	11.572	-1.701	-1.701	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.022	0.017	11.996	-1.027	-1.027	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.037	-0.009	7.394	-2.217	-2.217	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.023	-0.025	6.947	-4.291	-4.291	0.000	0.000	0.000	0.000
220	A	225	SER	0	-0.046	-0.038	7.925	-1.606	-1.606	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.052	-0.030	6.567	0.736	0.736	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.004	0.017	7.607	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.008	0.011	9.181	-3.755	-3.755	0.000	0.000	0.000	0.000
224	A	229	ALA	0	0.033	0.009	11.661	1.319	1.319	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.774	0.872	13.953	13.461	13.461	0.000	0.000	0.000	0.000
226	A	231	THR	0	-0.036	-0.017	17.391	0.542	0.542	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.065	0.038	19.479	0.161	0.161	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.012	-0.020	22.822	0.156	0.156	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.843	-0.894	25.644	-11.012	-11.012	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.801	-0.877	22.981	-12.647	-12.647	0.000	0.000	0.000	0.000
231	A	236	ASN	0	-0.075	-0.072	23.454	0.722	0.722	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.025	0.042	25.822	-0.218	-0.218	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.886	0.936	26.804	10.650	10.650	0.000	0.000	0.000	0.000
234	A	239	LEU	0	0.027	0.026	23.125	-0.511	-0.511	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.834	-0.921	23.853	-11.827	-11.827	0.000	0.000	0.000	0.000
236	A	241	ARG	1	0.784	0.847	26.373	9.749	9.749	0.000	0.000	0.000	0.000
237	A	242	ASP	-1	-0.781	-0.849	29.677	-9.270	-9.270	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.913	0.973	28.367	10.537	10.537	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.039	0.018	28.758	-0.338	-0.338	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.015	-0.001	25.424	-0.139	-0.139	0.000	0.000	0.000	0.000
241	A	246	PRO	0	0.008	0.007	26.169	0.248	0.248	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.091	0.042	25.619	0.119	0.119	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.002	-0.012	23.678	-0.560	-0.560	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.076	0.040	21.468	-0.654	-0.654	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.017	0.004	20.665	-0.734	-0.734	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.037	-0.018	20.498	-0.562	-0.562	0.000	0.000	0.000	0.000
247	A	252	VAL	0	-0.003	0.007	16.718	-0.767	-0.767	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.057	0.032	16.082	-1.277	-1.277	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.867	0.924	15.838	13.821	13.821	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	0.007	13.608	-0.705	-0.705	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.019	0.016	11.809	-2.542	-2.542	0.000	0.000	0.000	0.000
252	A	257	GLU	-1	-0.874	-0.937	11.203	-19.917	-19.917	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.045	-0.027	11.222	-1.312	-1.312	0.000	0.000	0.000	0.000
254	A	259	CYS	0	-0.069	-0.034	7.460	-2.449	-2.449	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.927	-0.963	6.606	-31.529	-31.529	0.000	0.000	0.000	0.000
256	A	261	LYS	1	0.809	0.894	8.038	19.575	19.575	0.000	0.000	0.000	0.000
257	A	262	TYR	0	-0.072	-0.069	5.886	1.241	1.241	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.079	0.024	6.332	-0.528	-0.528	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.085	-0.039	9.662	0.286	0.286	0.000	0.000	0.000	0.000
263	A	268	THR	0	0.047	-0.006	11.032	2.767	2.767	0.000	0.000	0.000	0.000
264	A	269	TRP	0	0.071	0.033	14.336	-0.761	-0.761	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.930	0.983	16.891	15.852	15.852	0.000	0.000	0.000	0.000
266	A	271	GLN	0	0.044	0.043	9.696	0.947	0.947	0.000	0.000	0.000	0.000
267	A	272	ALA	0	0.041	0.015	13.918	-0.280	-0.280	0.000	0.000	0.000	0.000
268	A	273	ARG	1	0.746	0.837	14.925	14.537	14.537	0.000	0.000	0.000	0.000
269	A	274	GLN	0	-0.041	-0.018	14.771	-0.747	-0.747	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.048	-0.026	10.368	0.078	0.078	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.025	-0.013	14.514	0.392	0.392	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.045	-0.009	17.756	0.880	0.880	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.017	-0.009	19.900	0.784	0.784	0.000	0.000	0.000	0.000
274	A	279	ARG	1	0.839	0.908	22.164	11.033	11.033	0.000	0.000	0.000	0.000
275	A	280	MET	0	-0.051	-0.034	22.317	-0.690	-0.690	0.000	0.000	0.000	0.000
276	A	281	VAL	-1	-0.870	-0.928	23.998	-12.735	-12.735	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLY)