FMO DATABASE

FMODB ID: RQZN8

Calculation Name: 1Y1A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glutathione | calcium ion

Ligand 3-letter code: GSH | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Y1A

Chain ID: A

ChEMBL ID:

UniProt ID: Q99828

Base Structure: X-ray

Registration Date: 2025-10-03

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1872862.634625
FMO2-HF: Nuclear repulsion	1799619.020634
FMO2-HF: Total energy	-73243.61399
FMO2-MP2: Total energy	-73458.62432

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-271.482	-263.549	1.591	-4.043	-5.482	-0.034

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.902

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	11	GLU	-1	-0.836	-0.925	2.628	-84.389	-79.279	0.544	-2.756	-2.898	-0.027
4	A	12	LEU	0	0.020	0.010	2.355	2.981	4.361	0.834	-0.799	-1.415	-0.006
5	A	13	LEU	0	-0.033	-0.020	3.580	7.280	7.732	0.009	-0.107	-0.354	-0.001
37	A	45	VAL	0	0.059	0.024	2.703	-0.125	0.866	0.204	-0.381	-0.815	0.000
6	A	14	ALA	0	0.017	0.012	6.082	5.713	5.713	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.893	-0.945	7.620	-32.063	-32.063	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.032	-0.003	7.982	3.336	3.336	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.034	-0.004	10.426	0.280	0.280	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.910	-0.972	12.295	-21.774	-21.774	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.099	-0.030	13.518	1.495	1.495	0.000	0.000	0.000	0.000
12	A	20	THR	0	0.009	-0.018	14.161	1.150	1.150	0.000	0.000	0.000	0.000
13	A	21	PHE	0	-0.008	-0.015	16.415	1.272	1.272	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.019	0.034	14.650	0.680	0.680	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.022	-0.054	14.657	-1.278	-1.278	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.948	0.955	9.696	22.616	22.616	0.000	0.000	0.000	0.000
17	A	25	GLN	0	0.022	0.017	10.327	-2.393	-2.393	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.717	-0.825	12.694	-17.897	-17.897	0.000	0.000	0.000	0.000
19	A	27	ILE	0	0.061	0.045	8.415	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.017	-0.014	6.412	-1.160	-1.160	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.064	-0.027	9.669	0.461	0.461	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.044	0.021	12.719	0.622	0.622	0.000	0.000	0.000	0.000
23	A	31	HIS	0	-0.001	-0.014	6.595	-0.224	-0.224	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.942	0.971	9.496	25.152	25.152	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.814	0.871	11.591	16.253	16.253	0.000	0.000	0.000	0.000
26	A	34	PHE	0	-0.006	0.012	12.090	0.971	0.971	0.000	0.000	0.000	0.000
27	A	35	CYS	0	-0.045	-0.040	9.954	0.141	0.141	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.896	-0.937	12.692	-17.105	-17.105	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.046	-0.011	15.999	1.127	1.127	0.000	0.000	0.000	0.000
30	A	38	LEU	0	0.001	0.018	13.193	0.584	0.584	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.001	-0.003	17.033	0.445	0.445	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.031	-0.005	15.878	-1.039	-1.039	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.971	-0.983	14.626	-16.157	-16.157	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.010	0.019	12.826	-1.321	-1.321	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.835	0.899	10.534	16.606	16.606	0.000	0.000	0.000	0.000
36	A	44	SER	0	-0.045	0.003	7.445	-3.353	-3.353	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.892	-0.946	5.457	-36.424	-36.424	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.059	-0.042	6.447	2.955	2.955	0.000	0.000	0.000	0.000
40	A	48	SER	0	-0.024	-0.022	8.098	1.308	1.308	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.005	-0.002	4.983	1.637	1.637	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.934	0.982	9.090	27.642	27.642	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.060	-0.011	11.955	1.915	1.915	0.000	0.000	0.000	0.000
44	A	52	GLN	0	-0.038	-0.052	14.402	-0.646	-0.646	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.007	0.015	16.682	0.427	0.427	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.011	0.010	19.275	0.308	0.308	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.043	0.000	23.119	0.023	0.023	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.948	-0.955	25.474	-11.237	-11.237	0.000	0.000	0.000	0.000
49	A	57	GLN	0	0.020	0.010	21.368	0.684	0.684	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.017	0.005	20.324	-0.268	-0.268	0.000	0.000	0.000	0.000
51	A	59	LEU	0	-0.013	-0.026	24.073	0.296	0.296	0.000	0.000	0.000	0.000
52	A	60	SER	0	-0.080	-0.049	25.987	0.235	0.235	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.004	0.021	20.508	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.010	-0.019	23.061	0.417	0.417	0.000	0.000	0.000	0.000
55	A	63	GLU	-1	-0.729	-0.819	22.078	-12.968	-12.968	0.000	0.000	0.000	0.000
56	A	64	LEU	0	0.034	0.038	25.308	0.333	0.333	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.943	0.991	27.858	9.775	9.775	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.027	-0.028	30.396	0.350	0.350	0.000	0.000	0.000	0.000
59	A	67	ASN	0	0.037	0.027	30.137	0.144	0.144	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.004	-0.003	32.848	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.009	-0.003	33.707	-0.157	-0.157	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.896	0.949	29.738	9.449	9.449	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.771	-0.910	29.431	-9.602	-9.602	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.852	0.945	31.011	9.239	9.239	0.000	0.000	0.000	0.000
65	A	73	ILE	0	0.023	0.017	26.543	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	74	CYS	0	-0.022	-0.009	25.844	-0.385	-0.385	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.894	0.919	25.790	9.275	9.275	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.090	-0.033	27.720	0.111	0.111	0.000	0.000	0.000	0.000
69	A	77	PHE	0	0.055	0.022	22.349	0.115	0.115	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.043	-0.028	22.224	-0.542	-0.542	0.000	0.000	0.000	0.000
71	A	79	THR	0	0.024	-0.003	19.975	0.653	0.653	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.050	-0.023	21.105	0.081	0.081	0.000	0.000	0.000	0.000
73	A	81	PRO	0	0.005	-0.001	23.013	0.269	0.269	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.049	-0.029	25.783	0.380	0.380	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.906	0.952	19.944	14.778	14.778	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.858	-0.927	24.927	-10.893	-10.893	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.052	-0.032	20.962	-0.272	-0.272	0.000	0.000	0.000	0.000
78	A	86	LEU	0	-0.033	0.015	19.439	0.241	0.241	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.018	-0.011	15.658	-0.923	-0.923	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.027	-0.002	9.502	0.191	0.191	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.855	-0.933	13.776	-19.389	-19.389	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.724	-0.821	15.160	-15.054	-15.054	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.051	-0.029	14.958	0.935	0.935	0.000	0.000	0.000	0.000
84	A	92	LEU	0	0.010	0.013	11.932	0.356	0.356	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.848	-0.904	16.298	-14.988	-14.988	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.082	-0.051	19.832	0.841	0.841	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.046	-0.044	16.553	0.647	0.647	0.000	0.000	0.000	0.000
88	A	96	SER	0	0.011	-0.007	18.776	0.354	0.354	0.000	0.000	0.000	0.000
89	A	97	VAL	0	-0.078	-0.018	21.117	0.581	0.581	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.080	-0.051	23.686	0.726	0.726	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.019	-0.022	21.143	0.265	0.265	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.903	-0.939	22.457	-11.844	-11.844	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.141	-0.087	18.460	-0.520	-0.520	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.004	-0.007	17.600	-1.118	-1.118	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.034	-0.022	19.121	1.030	1.030	0.000	0.000	0.000	0.000
96	A	104	PRO	0	-0.005	0.008	19.454	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.789	-0.864	20.319	-12.382	-12.382	0.000	0.000	0.000	0.000
98	A	106	ILE	0	0.001	0.000	21.483	-0.421	-0.421	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.919	0.958	22.732	10.749	10.749	0.000	0.000	0.000	0.000
100	A	108	SER	0	0.018	-0.029	21.811	0.078	0.078	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.036	0.006	15.506	0.113	0.113	0.000	0.000	0.000	0.000
102	A	110	TYR	0	-0.014	-0.017	19.934	-0.507	-0.507	0.000	0.000	0.000	0.000
103	A	111	ALA	0	-0.007	0.002	22.123	0.141	0.141	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.024	-0.001	17.206	0.262	0.262	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.959	0.955	16.489	18.594	18.594	0.000	0.000	0.000	0.000
106	A	114	ILE	0	-0.065	-0.005	20.020	0.185	0.185	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.044	-0.037	23.153	0.603	0.603	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.809	-0.904	16.986	-18.666	-18.666	0.000	0.000	0.000	0.000
109	A	117	PHE	0	-0.051	-0.037	20.129	0.109	0.109	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.968	-0.970	18.632	-14.777	-14.777	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.990	-0.976	14.982	-19.306	-19.306	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.930	-0.946	13.820	-20.916	-20.916	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.081	-0.055	13.190	-2.319	-2.319	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.165	-0.105	14.661	0.353	0.353	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.026	0.026	17.924	0.510	0.510	0.000	0.000	0.000	0.000
116	A	124	ASN	0	0.091	0.032	21.205	1.037	1.037	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.838	0.876	23.244	11.214	11.214	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.881	-0.925	25.665	-10.696	-10.696	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.777	-0.875	22.349	-13.837	-13.837	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.011	-0.018	25.068	0.411	0.411	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.071	-0.043	27.827	0.581	0.581	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.875	0.938	25.390	12.520	12.520	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.013	0.019	27.056	0.264	0.264	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.002	-0.008	29.974	0.352	0.352	0.000	0.000	0.000	0.000
125	A	133	ASN	0	-0.067	-0.035	33.129	0.560	0.560	0.000	0.000	0.000	0.000
126	A	134	CYS	0	-0.046	-0.001	32.298	0.141	0.141	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.039	-0.015	35.026	0.216	0.216	0.000	0.000	0.000	0.000
128	A	136	THR	0	-0.087	-0.040	37.597	0.006	0.006	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.000	-0.004	41.292	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.939	-0.966	43.277	-6.778	-6.778	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.001	-0.002	46.113	0.031	0.031	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.942	-0.973	45.547	-6.902	-6.902	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.932	-0.962	44.452	-7.245	-7.245	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.104	-0.051	44.676	0.085	0.085	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.923	0.941	40.564	7.659	7.659	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.041	0.040	36.680	0.199	0.199	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.046	-0.048	40.698	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.042	-0.005	38.290	-0.172	-0.172	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.074	-0.030	38.130	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.769	-0.855	39.164	-7.762	-7.762	0.000	0.000	0.000	0.000
141	A	149	MET	0	0.019	0.021	34.393	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.855	0.906	34.556	8.624	8.624	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.035	-0.022	34.394	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.038	0.016	34.623	-0.120	-0.120	0.000	0.000	0.000	0.000
145	A	153	ILE	0	0.008	0.005	29.084	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	154	ASP	-1	-0.796	-0.874	30.359	-9.856	-9.856	0.000	0.000	0.000	0.000
147	A	155	ASN	0	-0.015	-0.005	31.792	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.007	0.010	27.482	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	157	LEU	0	0.012	0.007	25.840	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.918	-0.957	27.931	-10.214	-10.214	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.928	-0.965	29.951	-10.117	-10.117	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.056	-0.031	25.652	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.787	-0.879	22.995	-13.786	-13.786	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.083	-0.043	21.719	0.452	0.452	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.961	-0.984	17.981	-16.647	-16.647	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.726	0.858	20.925	11.583	11.583	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.872	-0.895	18.185	-16.180	-16.180	0.000	0.000	0.000	0.000
158	A	166	GLY	0	-0.041	-0.016	21.218	0.153	0.153	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.156	-0.103	19.723	0.253	0.253	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.008	0.004	21.839	0.449	0.449	0.000	0.000	0.000	0.000
161	A	169	ASN	0	0.070	0.022	16.443	-0.863	-0.863	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.023	0.000	15.949	0.624	0.624	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.032	-0.028	17.380	0.562	0.562	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.835	-0.894	19.192	-14.415	-14.415	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.030	0.010	21.507	0.754	0.754	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.027	0.010	19.874	0.068	0.068	0.000	0.000	0.000	0.000
167	A	175	HIS	1	0.825	0.911	23.700	11.980	11.980	0.000	0.000	0.000	0.000
168	A	176	VAL	0	0.000	0.020	25.791	0.550	0.550	0.000	0.000	0.000	0.000
169	A	177	ILE	0	0.026	0.004	26.069	0.556	0.556	0.000	0.000	0.000	0.000
170	A	178	SER	0	-0.075	-0.037	27.872	0.475	0.475	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.922	0.952	29.329	9.640	9.640	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.034	0.019	31.536	0.434	0.434	0.000	0.000	0.000	0.000
173	A	181	PRO	0	-0.020	-0.019	32.370	-0.198	-0.198	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.879	-0.924	33.500	-8.954	-8.954	0.000	0.000	0.000	0.000
175	A	183	PHE	0	0.033	0.033	27.879	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.046	-0.040	30.247	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.063	-0.047	31.446	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.079	-0.048	34.396	0.212	0.212	0.000	0.000	0.000	0.000
179	A	187	PHE	0	0.018	0.006	28.854	0.028	0.028	0.000	0.000	0.000	0.000
180	A	188	LYS	1	0.912	0.977	32.152	8.283	8.283	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.008	0.002	29.751	-0.142	-0.142	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.059	-0.028	33.641	0.341	0.341	0.000	0.000	0.000	0.000
183	A	191	LEU	-1	-0.929	-0.960	35.482	-9.010	-9.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)