FMO DATABASE

FMODB ID: KKVV3

Calculation Name: 1B48-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-s-glutathionyl-5-pentyl-tetrahydro-furan-2-ol | glutathione

Ligand 3-letter code: HAG | GSH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B48

Chain ID: A

ChEMBL ID:

UniProt ID: P24472

Base Structure: X-ray

Registration Date: 2025-09-02

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2782498.560146
FMO2-HF: Nuclear repulsion	2693449.947945
FMO2-HF: Total energy	-89048.612201
FMO2-MP2: Total energy	-89308.154917

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-20.484	-19.275	0	-0.483	-0.727	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / 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].	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	LYS	1	0.971	1.005	3.818	41.537	42.746	-0.483	-0.727	-0.001
4	A	5	PRO	0	-0.014	-0.003	5.642	3.192	3.192	0.000	0.000	0.000
5	A	6	LYS	1	0.855	0.935	9.227	27.004	27.004	0.000	0.000	0.000
6	A	7	LEU	0	-0.024	-0.017	10.779	1.709	1.709	0.000	0.000	0.000
7	A	8	TYR	0	-0.005	-0.030	12.416	0.905	0.905	0.000	0.000	0.000
8	A	9	TYR	0	-0.017	-0.028	17.187	1.032	1.032	0.000	0.000	0.000
9	A	10	PHE	0	0.035	0.020	20.537	-0.112	-0.112	0.000	0.000	0.000
10	A	11	ASN	0	0.060	0.026	22.179	-0.740	-0.740	0.000	0.000	0.000
11	A	12	GLY	0	0.073	0.043	23.251	-0.002	-0.002	0.000	0.000	0.000
12	A	13	ARG	1	0.744	0.836	23.861	10.961	10.961	0.000	0.000	0.000
13	A	14	GLY	0	0.000	-0.001	24.484	-0.436	-0.436	0.000	0.000	0.000
14	A	15	ARG	1	0.916	0.937	25.128	11.819	11.819	0.000	0.000	0.000
15	A	16	MET	0	0.011	0.035	18.013	-0.248	-0.248	0.000	0.000	0.000
16	A	17	GLU	-1	-0.739	-0.856	20.509	-14.799	-14.799	0.000	0.000	0.000
17	A	18	SER	0	0.049	0.021	21.288	-0.614	-0.614	0.000	0.000	0.000
18	A	19	ILE	0	-0.067	-0.036	16.836	-0.301	-0.301	0.000	0.000	0.000
19	A	20	ARG	1	0.797	0.896	16.782	14.993	14.993	0.000	0.000	0.000
20	A	21	TRP	0	0.015	0.007	17.292	-0.594	-0.594	0.000	0.000	0.000
21	A	22	LEU	0	-0.069	-0.025	17.466	-0.165	-0.165	0.000	0.000	0.000
22	A	23	LEU	0	-0.028	-0.014	12.079	-0.376	-0.376	0.000	0.000	0.000
23	A	24	ALA	0	0.035	0.024	14.252	-0.664	-0.664	0.000	0.000	0.000
24	A	25	ALA	0	-0.046	-0.035	16.014	0.014	0.014	0.000	0.000	0.000
25	A	26	ALA	0	-0.016	-0.009	14.362	0.369	0.369	0.000	0.000	0.000
26	A	27	GLY	0	-0.038	-0.012	13.550	-0.368	-0.368	0.000	0.000	0.000
27	A	28	VAL	0	-0.070	-0.029	8.783	-1.842	-1.842	0.000	0.000	0.000
28	A	29	GLU	-1	-0.948	-0.972	7.955	-28.669	-28.669	0.000	0.000	0.000
29	A	30	PHE	0	-0.022	-0.043	8.612	-2.228	-2.228	0.000	0.000	0.000
30	A	31	GLU	-1	-0.835	-0.895	7.541	-36.995	-36.995	0.000	0.000	0.000
31	A	32	GLU	-1	-0.803	-0.934	11.072	-17.953	-17.953	0.000	0.000	0.000
32	A	33	GLU	-1	-0.900	-0.928	14.179	-20.155	-20.155	0.000	0.000	0.000
33	A	34	PHE	0	0.021	-0.007	15.891	0.613	0.613	0.000	0.000	0.000
34	A	35	LEU	0	-0.073	-0.032	19.699	0.131	0.131	0.000	0.000	0.000
35	A	36	GLU	-1	-0.936	-0.965	22.555	-13.129	-13.129	0.000	0.000	0.000
36	A	37	THR	0	0.011	-0.015	25.330	0.683	0.683	0.000	0.000	0.000
37	A	38	ARG	1	0.854	0.924	26.215	9.246	9.246	0.000	0.000	0.000
38	A	39	GLU	-1	-0.829	-0.911	27.276	-11.018	-11.018	0.000	0.000	0.000
39	A	40	GLN	0	0.018	0.008	20.528	0.317	0.317	0.000	0.000	0.000
40	A	41	TYR	0	-0.020	-0.025	22.812	-0.318	-0.318	0.000	0.000	0.000
41	A	42	GLU	-1	-0.859	-0.942	24.496	-10.710	-10.710	0.000	0.000	0.000
42	A	43	LYS	1	0.909	0.951	22.582	12.428	12.428	0.000	0.000	0.000
43	A	44	MET	0	0.030	0.026	19.185	-0.489	-0.489	0.000	0.000	0.000
44	A	45	GLN	0	-0.034	-0.024	21.247	-0.183	-0.183	0.000	0.000	0.000
45	A	46	LYS	1	0.923	0.959	24.040	11.138	11.138	0.000	0.000	0.000
46	A	47	ASP	-1	-0.874	-0.914	19.518	-15.498	-15.498	0.000	0.000	0.000
47	A	48	GLY	0	-0.012	-0.002	20.402	-0.567	-0.567	0.000	0.000	0.000
48	A	49	HIS	1	0.803	0.886	17.106	17.183	17.183	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	0.005	19.186	-0.390	-0.390	0.000	0.000	0.000
50	A	51	LEU	0	0.035	0.010	21.030	0.570	0.570	0.000	0.000	0.000
51	A	52	PHE	0	0.003	-0.003	23.969	0.434	0.434	0.000	0.000	0.000
52	A	53	GLY	0	0.034	0.024	25.633	0.335	0.335	0.000	0.000	0.000
53	A	54	GLN	0	-0.013	0.011	25.201	0.193	0.193	0.000	0.000	0.000
54	A	55	VAL	0	0.062	0.043	20.998	-0.467	-0.467	0.000	0.000	0.000
55	A	56	PRO	0	-0.055	-0.058	20.447	0.669	0.669	0.000	0.000	0.000
56	A	57	LEU	0	0.014	0.027	16.241	0.292	0.292	0.000	0.000	0.000
57	A	58	VAL	0	0.001	-0.008	13.544	-0.476	-0.476	0.000	0.000	0.000
58	A	59	GLU	-1	-0.865	-0.897	8.993	-30.742	-30.742	0.000	0.000	0.000
59	A	60	ILE	0	0.000	-0.019	9.472	-2.180	-2.180	0.000	0.000	0.000
60	A	61	ASP	-1	-0.821	-0.906	8.372	-27.742	-27.742	0.000	0.000	0.000
61	A	62	GLY	0	0.001	0.013	9.007	1.008	1.008	0.000	0.000	0.000
62	A	63	MET	0	-0.032	-0.005	10.014	2.437	2.437	0.000	0.000	0.000
63	A	64	MET	0	0.019	0.005	12.575	-0.884	-0.884	0.000	0.000	0.000
64	A	65	LEU	0	-0.015	0.007	15.233	1.541	1.541	0.000	0.000	0.000
65	A	66	THR	0	0.027	-0.005	17.551	-0.339	-0.339	0.000	0.000	0.000
66	A	67	GLN	0	-0.004	0.001	20.568	0.438	0.438	0.000	0.000	0.000
67	A	68	THR	0	0.051	0.008	22.618	0.238	0.238	0.000	0.000	0.000
68	A	69	ARG	1	0.893	0.936	22.677	10.725	10.725	0.000	0.000	0.000
69	A	70	ALA	0	0.033	0.032	22.696	0.011	0.011	0.000	0.000	0.000
70	A	71	ILE	0	0.011	0.009	17.264	-0.412	-0.412	0.000	0.000	0.000
71	A	72	LEU	0	0.017	0.004	18.934	-0.577	-0.577	0.000	0.000	0.000
72	A	73	SER	0	-0.034	-0.022	20.598	-0.006	-0.006	0.000	0.000	0.000
73	A	74	TYR	0	-0.042	-0.036	12.547	0.658	0.658	0.000	0.000	0.000
74	A	75	LEU	0	0.017	0.004	14.661	-0.537	-0.537	0.000	0.000	0.000
75	A	76	ALA	0	0.028	0.016	16.756	-0.268	-0.268	0.000	0.000	0.000
76	A	77	ALA	0	-0.039	-0.011	19.525	0.346	0.346	0.000	0.000	0.000
77	A	78	LYS	1	0.847	0.930	9.407	27.919	27.919	0.000	0.000	0.000
78	A	79	TYR	0	-0.006	-0.017	10.468	-1.306	-1.306	0.000	0.000	0.000
79	A	80	ASN	0	-0.045	-0.009	15.776	0.662	0.662	0.000	0.000	0.000
80	A	81	LEU	0	0.029	0.024	18.201	0.511	0.511	0.000	0.000	0.000
81	A	82	TYR	0	-0.088	-0.091	21.318	0.388	0.388	0.000	0.000	0.000
82	A	83	GLY	0	0.017	0.012	23.956	0.383	0.383	0.000	0.000	0.000
83	A	84	LYS	1	0.878	0.928	25.168	9.240	9.240	0.000	0.000	0.000
84	A	85	ASP	-1	-0.830	-0.920	27.366	-9.668	-9.668	0.000	0.000	0.000
85	A	86	LEU	0	0.047	-0.001	28.454	-0.148	-0.148	0.000	0.000	0.000
86	A	87	LYS	1	0.936	0.976	30.596	8.773	8.773	0.000	0.000	0.000
87	A	88	GLU	-1	-0.864	-0.920	29.500	-9.969	-9.969	0.000	0.000	0.000
88	A	89	ARG	1	0.885	0.945	25.598	11.859	11.859	0.000	0.000	0.000
89	A	90	VAL	0	0.035	0.008	28.547	-0.082	-0.082	0.000	0.000	0.000
90	A	91	ARG	1	0.899	0.960	31.566	9.247	9.247	0.000	0.000	0.000
91	A	92	ILE	0	-0.014	-0.001	25.992	0.058	0.058	0.000	0.000	0.000
92	A	93	ASP	-1	-0.804	-0.864	27.639	-11.594	-11.594	0.000	0.000	0.000
93	A	94	MET	0	-0.032	-0.014	29.778	0.149	0.149	0.000	0.000	0.000
94	A	95	TYR	0	0.019	0.010	30.908	0.171	0.171	0.000	0.000	0.000
95	A	96	ALA	0	0.017	0.014	27.338	0.021	0.021	0.000	0.000	0.000
96	A	97	ASP	-1	-0.889	-0.912	29.302	-9.965	-9.965	0.000	0.000	0.000
97	A	98	GLY	0	0.043	0.026	31.834	0.046	0.046	0.000	0.000	0.000
98	A	99	THR	0	-0.032	-0.037	30.325	-0.002	-0.002	0.000	0.000	0.000
99	A	100	GLN	0	0.021	0.012	27.095	-0.409	-0.409	0.000	0.000	0.000
100	A	101	ASP	-1	-0.894	-0.945	30.874	-9.057	-9.057	0.000	0.000	0.000
101	A	102	LEU	0	-0.051	-0.037	34.250	0.129	0.129	0.000	0.000	0.000
102	A	103	MET	0	0.016	0.006	26.571	0.146	0.146	0.000	0.000	0.000
103	A	104	MET	0	-0.041	-0.006	30.960	-0.285	-0.285	0.000	0.000	0.000
104	A	105	MET	0	-0.035	-0.008	32.923	0.048	0.048	0.000	0.000	0.000
105	A	106	ILE	0	0.015	0.007	33.068	0.167	0.167	0.000	0.000	0.000
106	A	107	ALA	0	-0.028	-0.012	30.624	0.016	0.016	0.000	0.000	0.000
107	A	108	VAL	0	-0.029	-0.026	32.451	-0.047	-0.047	0.000	0.000	0.000
108	A	109	ALA	0	0.031	0.028	35.245	0.186	0.186	0.000	0.000	0.000
109	A	110	PRO	0	-0.020	-0.016	33.916	0.264	0.264	0.000	0.000	0.000
110	A	111	PHE	0	-0.031	-0.024	31.727	0.134	0.134	0.000	0.000	0.000
111	A	112	LYS	1	0.920	0.990	37.756	7.952	7.952	0.000	0.000	0.000
112	A	113	THR	0	0.019	0.000	41.399	-0.056	-0.056	0.000	0.000	0.000
113	A	114	PRO	0	-0.038	-0.050	44.091	-0.019	-0.019	0.000	0.000	0.000
114	A	115	LYS	1	0.885	0.936	45.417	6.539	6.539	0.000	0.000	0.000
115	A	116	GLU	-1	-0.771	-0.904	44.507	-7.148	-7.148	0.000	0.000	0.000
116	A	117	LYS	1	0.819	0.963	39.931	7.951	7.951	0.000	0.000	0.000
117	A	118	GLU	-1	-0.899	-0.926	43.471	-6.666	-6.666	0.000	0.000	0.000
118	A	119	GLU	-1	-0.750	-0.850	45.585	-6.676	-6.676	0.000	0.000	0.000
119	A	120	SER	0	-0.097	-0.082	41.820	-0.114	-0.114	0.000	0.000	0.000
120	A	121	TYR	0	0.030	0.006	37.399	-0.264	-0.264	0.000	0.000	0.000
121	A	122	ASP	-1	-0.822	-0.903	42.162	-6.941	-6.941	0.000	0.000	0.000
122	A	123	LEU	0	-0.078	-0.023	42.738	0.007	0.007	0.000	0.000	0.000
123	A	124	ILE	0	-0.006	-0.006	37.950	-0.041	-0.041	0.000	0.000	0.000
124	A	125	LEU	0	0.053	0.018	40.226	-0.060	-0.060	0.000	0.000	0.000
125	A	126	SER	0	-0.072	-0.036	42.312	0.056	0.056	0.000	0.000	0.000
126	A	127	ARG	1	0.949	0.984	40.996	7.632	7.632	0.000	0.000	0.000
127	A	128	ALA	0	0.013	0.004	38.788	-0.006	-0.006	0.000	0.000	0.000
128	A	129	LYS	1	0.917	0.946	40.216	7.127	7.127	0.000	0.000	0.000
129	A	130	THR	0	-0.027	-0.023	43.003	0.105	0.105	0.000	0.000	0.000
130	A	131	ARG	1	0.884	0.946	41.351	7.431	7.431	0.000	0.000	0.000
131	A	132	TYR	0	0.026	0.003	37.396	0.001	0.001	0.000	0.000	0.000
132	A	133	PHE	0	0.019	0.019	35.382	-0.073	-0.073	0.000	0.000	0.000
133	A	134	PRO	0	0.054	0.024	39.729	-0.040	-0.040	0.000	0.000	0.000
134	A	135	VAL	0	-0.031	0.001	39.388	0.072	0.072	0.000	0.000	0.000
135	A	136	PHE	0	0.023	-0.007	34.031	-0.057	-0.057	0.000	0.000	0.000
136	A	137	GLU	-1	-0.795	-0.904	37.678	-7.696	-7.696	0.000	0.000	0.000
137	A	138	LYS	1	0.829	0.892	39.866	7.121	7.121	0.000	0.000	0.000
138	A	139	ILE	0	-0.020	-0.002	36.178	0.053	0.053	0.000	0.000	0.000
139	A	140	LEU	0	0.022	0.002	33.753	0.004	0.004	0.000	0.000	0.000
140	A	141	LYS	1	0.892	0.952	37.770	7.081	7.081	0.000	0.000	0.000
141	A	142	ASP	-1	-0.875	-0.905	41.271	-7.124	-7.124	0.000	0.000	0.000
142	A	143	HIS	0	-0.056	-0.040	34.168	0.137	0.137	0.000	0.000	0.000
143	A	144	GLY	0	0.009	0.030	38.472	-0.074	-0.074	0.000	0.000	0.000
144	A	145	GLU	-1	-0.854	-0.917	33.139	-9.164	-9.164	0.000	0.000	0.000
145	A	146	ALA	0	-0.036	-0.008	30.726	-0.038	-0.038	0.000	0.000	0.000
146	A	147	PHE	0	-0.012	-0.010	26.319	-0.189	-0.189	0.000	0.000	0.000
147	A	148	LEU	0	0.023	0.011	30.468	0.288	0.288	0.000	0.000	0.000
148	A	149	VAL	0	-0.066	-0.039	27.941	0.240	0.240	0.000	0.000	0.000
149	A	150	GLY	0	0.034	0.017	30.435	0.321	0.321	0.000	0.000	0.000
150	A	151	ASN	0	-0.100	-0.070	30.252	-0.268	-0.268	0.000	0.000	0.000
151	A	152	GLN	0	0.022	0.003	22.955	-0.442	-0.442	0.000	0.000	0.000
152	A	153	LEU	0	-0.017	0.010	21.083	0.291	0.291	0.000	0.000	0.000
153	A	154	SER	0	-0.018	-0.044	23.149	-0.360	-0.360	0.000	0.000	0.000
154	A	155	TRP	0	0.050	-0.009	22.072	-0.093	-0.093	0.000	0.000	0.000
155	A	156	ALA	0	0.006	0.000	23.881	0.076	0.076	0.000	0.000	0.000
156	A	157	ASP	-1	-0.756	-0.855	25.968	-10.688	-10.688	0.000	0.000	0.000
157	A	158	ILE	0	-0.012	0.000	21.419	0.150	0.150	0.000	0.000	0.000
158	A	159	GLN	0	0.016	-0.007	24.862	-0.262	-0.262	0.000	0.000	0.000
159	A	160	LEU	0	-0.018	0.003	27.053	0.302	0.302	0.000	0.000	0.000
160	A	161	LEU	0	-0.020	-0.006	26.392	0.282	0.282	0.000	0.000	0.000
161	A	162	GLU	-1	-0.791	-0.929	24.785	-12.589	-12.589	0.000	0.000	0.000
162	A	163	ALA	0	0.009	-0.009	27.635	0.272	0.272	0.000	0.000	0.000
163	A	164	ILE	0	-0.037	-0.015	31.052	0.316	0.316	0.000	0.000	0.000
164	A	165	LEU	0	-0.007	-0.006	27.759	0.220	0.220	0.000	0.000	0.000
165	A	166	MET	0	-0.041	-0.009	29.367	0.049	0.049	0.000	0.000	0.000
166	A	167	VAL	0	-0.001	0.003	31.867	0.232	0.232	0.000	0.000	0.000
167	A	168	GLU	-1	-0.803	-0.889	34.284	-8.795	-8.795	0.000	0.000	0.000
168	A	169	GLU	-1	-0.802	-0.878	29.950	-10.533	-10.533	0.000	0.000	0.000
169	A	170	LEU	0	-0.049	-0.010	34.886	0.097	0.097	0.000	0.000	0.000
170	A	171	SER	0	-0.007	-0.011	38.341	0.339	0.339	0.000	0.000	0.000
171	A	172	ALA	0	0.040	0.026	38.247	-0.014	-0.014	0.000	0.000	0.000
172	A	173	PRO	0	0.001	-0.002	39.294	-0.072	-0.072	0.000	0.000	0.000
173	A	174	VAL	0	-0.020	-0.005	38.764	0.132	0.132	0.000	0.000	0.000
174	A	175	LEU	0	0.014	0.000	35.867	0.059	0.059	0.000	0.000	0.000
175	A	176	SER	0	-0.064	-0.028	39.931	0.056	0.056	0.000	0.000	0.000
176	A	177	ASP	-1	-0.893	-0.952	43.147	-6.906	-6.906	0.000	0.000	0.000
177	A	178	PHE	0	-0.044	-0.008	40.341	0.051	0.051	0.000	0.000	0.000
178	A	179	PRO	0	0.038	0.014	40.209	-0.221	-0.221	0.000	0.000	0.000
179	A	180	LEU	0	-0.025	-0.023	38.462	-0.150	-0.150	0.000	0.000	0.000
180	A	181	LEU	0	-0.002	0.006	35.793	-0.312	-0.312	0.000	0.000	0.000
181	A	182	GLN	0	-0.016	0.000	35.383	-0.264	-0.264	0.000	0.000	0.000
182	A	183	ALA	0	-0.005	-0.001	35.526	-0.235	-0.235	0.000	0.000	0.000
183	A	184	PHE	0	-0.035	-0.011	29.536	-0.252	-0.252	0.000	0.000	0.000
184	A	185	LYS	1	0.894	0.914	31.346	8.738	8.738	0.000	0.000	0.000
185	A	186	THR	0	-0.049	-0.022	30.563	-0.387	-0.387	0.000	0.000	0.000
186	A	187	ARG	1	0.883	0.938	30.030	9.327	9.327	0.000	0.000	0.000
187	A	188	ILE	0	0.008	0.003	25.848	-0.366	-0.366	0.000	0.000	0.000
188	A	189	SER	0	-0.010	-0.024	25.865	-0.584	-0.584	0.000	0.000	0.000
189	A	190	ASN	0	-0.033	-0.018	26.177	-0.351	-0.351	0.000	0.000	0.000
190	A	191	ILE	0	0.003	0.024	21.524	-0.093	-0.093	0.000	0.000	0.000
191	A	192	PRO	0	0.008	-0.004	20.189	-0.258	-0.258	0.000	0.000	0.000
192	A	193	THR	0	0.033	0.020	16.029	0.184	0.184	0.000	0.000	0.000
193	A	194	ILE	0	0.008	0.023	18.814	-0.310	-0.310	0.000	0.000	0.000
194	A	195	LYS	1	0.916	0.956	21.618	11.199	11.199	0.000	0.000	0.000
195	A	196	LYS	1	0.933	0.961	17.344	16.377	16.377	0.000	0.000	0.000
196	A	197	PHE	0	0.032	0.013	17.868	-0.296	-0.296	0.000	0.000	0.000
197	A	198	LEU	0	-0.016	-0.006	20.062	0.243	0.243	0.000	0.000	0.000
198	A	199	GLN	0	-0.047	-0.003	21.492	0.875	0.875	0.000	0.000	0.000
199	A	200	PRO	0	0.018	-0.011	22.732	-0.451	-0.451	0.000	0.000	0.000
200	A	201	GLY	0	-0.018	0.002	21.546	0.248	0.248	0.000	0.000	0.000
201	A	202	SER	0	-0.096	-0.049	18.478	-0.896	-0.896	0.000	0.000	0.000
202	A	203	GLN	0	0.009	-0.014	13.079	0.306	0.306	0.000	0.000	0.000
203	A	204	ARG	1	0.864	0.955	18.456	12.041	12.041	0.000	0.000	0.000
204	A	205	LYS	1	0.790	0.920	20.087	15.686	15.686	0.000	0.000	0.000
205	A	206	PRO	0	0.018	0.019	23.930	0.318	0.318	0.000	0.000	0.000
206	A	207	PRO	0	-0.006	-0.019	27.681	-0.198	-0.198	0.000	0.000	0.000
207	A	208	PRO	0	-0.040	-0.007	30.327	-0.068	-0.068	0.000	0.000	0.000
208	A	209	ASP	-1	-0.814	-0.914	30.130	-10.286	-10.286	0.000	0.000	0.000
209	A	210	GLY	0	0.002	0.000	33.281	0.058	0.058	0.000	0.000	0.000
210	A	211	PRO	0	0.090	0.034	31.023	0.013	0.013	0.000	0.000	0.000
211	A	212	TYR	0	-0.029	-0.013	26.448	-0.395	-0.395	0.000	0.000	0.000
212	A	213	VAL	0	-0.056	-0.029	30.606	-0.102	-0.102	0.000	0.000	0.000
213	A	214	GLU	-1	-0.919	-0.955	33.665	-8.906	-8.906	0.000	0.000	0.000
214	A	215	VAL	0	0.018	0.000	28.310	-0.022	-0.022	0.000	0.000	0.000
215	A	216	VAL	0	-0.016	-0.013	28.436	-0.060	-0.060	0.000	0.000	0.000
216	A	217	ARG	1	0.915	0.957	30.684	8.473	8.473	0.000	0.000	0.000
217	A	218	ILE	0	0.008	0.015	32.364	0.252	0.252	0.000	0.000	0.000
218	A	219	VAL	0	-0.010	0.001	26.489	0.063	0.063	0.000	0.000	0.000
219	A	220	LEU	0	-0.037	-0.035	27.240	-0.184	-0.184	0.000	0.000	0.000
220	A	221	LYS	1	0.752	0.892	30.171	10.671	10.671	0.000	0.000	0.000
221	A	222	PHE	-1	-0.832	-0.896	31.579	-8.444	-8.444	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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