FMO DATABASE

FMODB ID: LGJM9

Calculation Name: 2X3Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2X3Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q93UJ2

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2026005.540683
FMO2-HF: Nuclear repulsion	1949827.935809
FMO2-HF: Total energy	-76177.604875
FMO2-MP2: Total energy	-76396.555229

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:GLU)

Summations of interaction energy for fragment #1(A:-6:GLU)

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.
-13.369	-10.38	3.22	-2.109	-4.099	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.013

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	0.073	0.027	3.584	-4.948	-3.031	0.010	-0.989	-0.938	0.002
5	A	-2	PHE	0	0.076	0.030	2.128	-2.745	-2.124	3.206	-1.005	-2.822	-0.004
6	A	-1	GLN	0	0.000	0.008	3.524	-0.650	-0.279	0.005	-0.114	-0.262	0.000
7	A	0	SER	0	-0.088	-0.043	5.386	1.011	1.091	-0.001	-0.001	-0.077	0.000
4	A	-3	TYR	0	-0.007	0.012	5.189	-0.949	-0.949	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.042	-0.021	7.525	0.405	0.405	0.000	0.000	0.000	0.000
9	A	2	GLU	-1	-0.834	-0.907	6.077	-8.820	-8.820	0.000	0.000	0.000	0.000
10	A	3	ASN	0	0.019	0.000	8.433	0.385	0.385	0.000	0.000	0.000	0.000
11	A	4	ARG	1	0.881	0.955	11.778	0.917	0.917	0.000	0.000	0.000	0.000
12	A	5	GLU	-1	-0.877	-0.946	7.518	0.311	0.311	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.035	0.016	11.620	0.246	0.246	0.000	0.000	0.000	0.000
14	A	7	THR	0	-0.009	-0.006	13.212	0.185	0.185	0.000	0.000	0.000	0.000
15	A	8	TYR	0	-0.011	-0.003	14.291	0.115	0.115	0.000	0.000	0.000	0.000
16	A	9	ILE	0	0.011	0.012	11.400	0.103	0.103	0.000	0.000	0.000	0.000
17	A	10	THR	0	-0.018	-0.031	15.920	0.094	0.094	0.000	0.000	0.000	0.000
18	A	11	ASN	0	-0.007	-0.002	18.708	0.058	0.058	0.000	0.000	0.000	0.000
19	A	12	SER	0	-0.023	-0.015	18.541	0.102	0.102	0.000	0.000	0.000	0.000
20	A	13	ILE	0	-0.005	0.005	18.031	0.069	0.069	0.000	0.000	0.000	0.000
21	A	14	ALA	0	0.020	0.010	21.890	0.024	0.024	0.000	0.000	0.000	0.000
22	A	15	GLU	-1	-0.791	-0.882	24.246	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	16	ALA	0	0.014	0.004	24.490	0.033	0.033	0.000	0.000	0.000	0.000
24	A	17	GLN	0	-0.011	-0.004	26.077	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	18	ARG	1	0.763	0.852	27.983	0.051	0.051	0.000	0.000	0.000	0.000
26	A	19	VAL	0	-0.025	-0.006	29.415	0.015	0.015	0.000	0.000	0.000	0.000
27	A	20	MET	0	-0.008	-0.007	28.584	0.015	0.015	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.008	-0.005	32.120	0.003	0.003	0.000	0.000	0.000	0.000
29	A	22	ALA	0	-0.021	-0.012	33.991	0.003	0.003	0.000	0.000	0.000	0.000
30	A	23	MET	0	-0.041	-0.026	32.711	0.021	0.021	0.000	0.000	0.000	0.000
31	A	24	LEU	0	-0.037	-0.007	36.402	0.006	0.006	0.000	0.000	0.000	0.000
32	A	25	ALA	0	0.020	0.013	38.199	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	26	ASP	-1	-0.842	-0.911	40.107	0.019	0.019	0.000	0.000	0.000	0.000
34	A	27	GLU	-1	-0.875	-0.951	41.935	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	28	ARG	1	0.880	0.947	43.634	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	29	LEU	0	-0.015	0.012	38.016	0.014	0.014	0.000	0.000	0.000	0.000
37	A	30	LEU	0	0.018	0.008	40.033	0.015	0.015	0.000	0.000	0.000	0.000
38	A	31	ALA	0	-0.006	-0.011	43.272	0.009	0.009	0.000	0.000	0.000	0.000
39	A	32	THR	0	-0.087	-0.059	44.154	0.007	0.007	0.000	0.000	0.000	0.000
40	A	33	VAL	0	0.015	-0.001	40.341	0.013	0.013	0.000	0.000	0.000	0.000
41	A	34	ARG	1	0.826	0.897	43.297	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	35	LYS	1	0.987	0.997	46.536	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	36	VAL	0	0.009	0.011	42.556	0.008	0.008	0.000	0.000	0.000	0.000
44	A	37	ALA	0	0.040	0.024	44.546	0.011	0.011	0.000	0.000	0.000	0.000
45	A	38	ASP	-1	-0.792	-0.879	46.028	0.077	0.077	0.000	0.000	0.000	0.000
46	A	39	ALA	0	-0.017	-0.003	48.212	0.002	0.002	0.000	0.000	0.000	0.000
47	A	40	CYS	0	-0.060	-0.031	45.502	0.011	0.011	0.000	0.000	0.000	0.000
48	A	41	ILE	0	-0.004	0.000	48.077	0.003	0.003	0.000	0.000	0.000	0.000
49	A	42	ALA	0	-0.022	-0.011	50.397	0.000	0.000	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.027	-0.027	50.356	0.003	0.003	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.010	-0.007	47.062	0.003	0.003	0.000	0.000	0.000	0.000
52	A	45	ALA	0	-0.034	-0.014	51.732	0.000	0.000	0.000	0.000	0.000	0.000
53	A	46	GLN	0	-0.064	-0.029	55.010	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	47	GLY	0	-0.034	-0.009	54.804	0.001	0.001	0.000	0.000	0.000	0.000
55	A	48	GLY	0	-0.004	0.019	52.892	0.009	0.009	0.000	0.000	0.000	0.000
56	A	49	LYS	1	0.757	0.839	47.939	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	50	VAL	0	0.023	0.007	43.352	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.005	0.000	43.982	0.018	0.018	0.000	0.000	0.000	0.000
59	A	52	LEU	0	-0.002	0.005	38.579	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	53	ALA	0	0.004	0.000	38.780	0.023	0.023	0.000	0.000	0.000	0.000
61	A	54	GLY	0	0.077	0.026	35.324	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	55	ASN	0	-0.014	-0.011	33.648	0.036	0.036	0.000	0.000	0.000	0.000
63	A	56	GLY	0	0.029	0.012	29.413	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	57	GLY	0	0.040	0.022	27.580	0.012	0.012	0.000	0.000	0.000	0.000
65	A	58	SER	0	0.051	0.013	28.210	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	59	ALA	0	-0.041	-0.009	31.462	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	60	ALA	0	0.019	0.012	28.789	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.885	-0.955	29.648	0.420	0.420	0.000	0.000	0.000	0.000
69	A	62	ALA	0	-0.001	-0.003	32.063	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	63	GLN	0	0.020	-0.008	32.439	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	64	HIS	0	-0.063	-0.014	28.646	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	65	ILE	0	0.024	0.012	33.309	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	66	ALA	0	0.022	0.015	36.463	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	67	GLY	0	0.012	0.013	36.121	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	68	GLU	-1	-0.838	-0.912	33.933	0.243	0.243	0.000	0.000	0.000	0.000
76	A	69	PHE	0	0.035	0.006	37.727	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	70	VAL	0	-0.012	0.009	40.746	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	71	SER	0	-0.057	-0.021	38.414	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	72	ARG	1	0.850	0.919	37.717	-0.182	-0.182	0.000	0.000	0.000	0.000
80	A	73	PHE	0	-0.018	-0.010	34.834	0.014	0.014	0.000	0.000	0.000	0.000
81	A	74	ALA	0	-0.060	-0.032	37.556	0.000	0.000	0.000	0.000	0.000	0.000
82	A	75	PHE	0	-0.062	-0.040	39.405	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	76	ASP	-1	-0.862	-0.919	41.990	0.181	0.181	0.000	0.000	0.000	0.000
84	A	77	ARG	1	0.716	0.837	41.639	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	78	PRO	0	-0.010	-0.004	45.699	0.014	0.014	0.000	0.000	0.000	0.000
86	A	79	GLY	0	0.054	0.046	44.745	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	80	LEU	0	-0.034	-0.018	43.997	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	81	PRO	0	0.009	-0.009	45.164	0.018	0.018	0.000	0.000	0.000	0.000
89	A	82	ALA	0	0.006	0.016	42.219	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	83	VAL	0	-0.003	-0.007	42.235	0.013	0.013	0.000	0.000	0.000	0.000
91	A	84	ALA	0	0.018	0.024	37.536	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	85	LEU	0	-0.021	-0.010	39.665	0.018	0.018	0.000	0.000	0.000	0.000
93	A	86	THR	0	-0.043	-0.033	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	87	THR	0	-0.011	-0.001	35.725	0.031	0.031	0.000	0.000	0.000	0.000
95	A	88	ASP	-1	-0.806	-0.887	37.051	0.483	0.483	0.000	0.000	0.000	0.000
96	A	89	THR	0	0.037	-0.005	34.700	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	90	SER	0	0.010	0.029	37.982	0.011	0.011	0.000	0.000	0.000	0.000
98	A	91	ILE	0	-0.012	-0.005	41.439	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	92	LEU	0	-0.037	-0.023	36.609	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	93	THR	0	-0.052	-0.053	38.031	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.023	0.025	40.590	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	95	ILE	0	-0.029	-0.009	43.600	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	96	GLY	0	-0.015	-0.013	41.466	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	97	ASN	0	-0.050	-0.031	42.455	0.006	0.006	0.000	0.000	0.000	0.000
105	A	98	ASP	-1	-0.928	-0.957	44.680	0.368	0.368	0.000	0.000	0.000	0.000
106	A	99	TYR	0	-0.063	-0.047	46.824	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	100	GLY	0	0.044	0.041	44.507	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	101	TYR	0	0.007	-0.023	35.713	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	GLU	-1	-0.970	-0.993	41.530	0.301	0.301	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.962	0.969	43.479	-0.300	-0.300	0.000	0.000	0.000	0.000
111	A	104	LEU	0	-0.029	0.014	38.181	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	105	PHE	0	0.013	0.008	37.207	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	106	SER	0	0.047	0.025	43.359	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	107	ARG	1	0.946	0.983	46.708	-0.309	-0.309	0.000	0.000	0.000	0.000
115	A	108	GLN	0	-0.016	-0.026	41.419	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	109	VAL	0	0.019	0.009	45.976	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	110	GLN	0	0.006	0.003	48.474	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	111	ALA	0	-0.064	-0.028	50.199	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	112	LEU	0	-0.008	-0.001	46.671	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	113	GLY	0	-0.016	0.003	50.602	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	114	ASN	0	-0.028	-0.035	51.545	0.000	0.000	0.000	0.000	0.000	0.000
122	A	115	GLU	-1	-0.904	-0.952	53.948	0.139	0.139	0.000	0.000	0.000	0.000
123	A	116	GLY	0	0.017	0.009	54.912	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	117	ASP	-1	-0.758	-0.830	49.907	0.201	0.201	0.000	0.000	0.000	0.000
125	A	118	VAL	0	-0.016	-0.016	45.871	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	119	LEU	0	-0.032	-0.005	43.514	0.016	0.016	0.000	0.000	0.000	0.000
127	A	120	ILE	0	0.019	0.009	39.768	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	121	GLY	0	-0.008	-0.005	40.248	0.024	0.024	0.000	0.000	0.000	0.000
129	A	122	TYR	0	0.021	-0.007	34.790	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	123	SER	0	0.010	-0.007	35.526	0.037	0.037	0.000	0.000	0.000	0.000
131	A	124	THR	0	0.008	0.015	30.451	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	125	SER	0	0.011	0.001	33.673	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	126	GLY	0	0.022	0.008	35.261	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	127	LYS	1	0.929	0.951	37.988	-0.258	-0.258	0.000	0.000	0.000	0.000
135	A	128	SER	0	-0.013	-0.006	36.572	0.020	0.020	0.000	0.000	0.000	0.000
136	A	129	PRO	0	0.059	0.024	38.679	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	130	ASN	0	0.064	0.031	37.935	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	131	ILE	0	-0.050	0.002	38.375	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	132	LEU	0	-0.017	-0.003	41.740	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	133	ALA	0	-0.006	-0.009	44.517	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	134	ALA	0	-0.005	-0.003	44.118	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	135	PHE	0	0.024	0.009	42.376	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	136	ARG	1	0.859	0.920	46.959	-0.242	-0.242	0.000	0.000	0.000	0.000
144	A	137	GLU	-1	-0.906	-0.961	49.358	0.223	0.223	0.000	0.000	0.000	0.000
145	A	138	ALA	0	0.038	-0.002	48.563	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	139	LYS	1	0.839	0.906	50.629	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	140	ALA	0	-0.045	-0.022	52.952	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	141	LYS	1	0.793	0.912	52.525	-0.217	-0.217	0.000	0.000	0.000	0.000
149	A	142	GLY	0	0.028	0.032	55.462	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	143	MET	0	-0.062	-0.009	48.633	0.003	0.003	0.000	0.000	0.000	0.000
151	A	144	THR	0	0.001	0.004	49.117	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	145	CYS	0	-0.060	-0.013	47.321	0.016	0.016	0.000	0.000	0.000	0.000
153	A	146	VAL	0	0.028	0.003	42.487	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	147	GLY	0	0.050	0.003	41.697	0.020	0.020	0.000	0.000	0.000	0.000
155	A	148	PHE	0	-0.005	0.003	35.986	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	149	THR	0	-0.014	-0.033	36.249	0.025	0.025	0.000	0.000	0.000	0.000
157	A	150	GLY	0	0.087	0.046	34.622	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	151	ASN	0	-0.002	-0.010	34.945	0.011	0.011	0.000	0.000	0.000	0.000
159	A	152	ARG	1	0.909	0.947	34.731	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	153	GLY	0	0.065	0.036	39.195	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	154	GLY	0	-0.037	-0.019	41.259	0.018	0.018	0.000	0.000	0.000	0.000
162	A	155	GLU	-1	-0.762	-0.878	43.259	0.211	0.211	0.000	0.000	0.000	0.000
163	A	156	MET	0	-0.037	0.012	39.619	0.000	0.000	0.000	0.000	0.000	0.000
164	A	157	ARG	1	0.796	0.891	42.866	-0.123	-0.123	0.000	0.000	0.000	0.000
165	A	158	GLU	-1	-0.942	-0.960	46.419	0.142	0.142	0.000	0.000	0.000	0.000
166	A	159	LEU	0	-0.055	-0.027	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	160	CYS	0	-0.079	-0.023	44.954	0.004	0.004	0.000	0.000	0.000	0.000
168	A	161	ASP	-1	-0.796	-0.883	47.643	0.137	0.137	0.000	0.000	0.000	0.000
169	A	162	LEU	0	-0.053	-0.022	46.168	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	163	LEU	0	-0.025	-0.009	41.770	0.018	0.018	0.000	0.000	0.000	0.000
171	A	164	LEU	0	-0.002	0.007	39.141	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	165	GLU	-1	-0.851	-0.920	38.273	0.133	0.133	0.000	0.000	0.000	0.000
173	A	166	VAL	0	0.029	0.016	31.929	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	167	PRO	0	0.015	0.023	34.224	0.011	0.011	0.000	0.000	0.000	0.000
175	A	168	SER	0	0.011	-0.020	29.259	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	169	ALA	0	-0.021	-0.008	31.456	0.014	0.014	0.000	0.000	0.000	0.000
177	A	170	ASP	-1	-0.869	-0.937	25.002	0.342	0.342	0.000	0.000	0.000	0.000
178	A	171	THR	0	0.054	0.015	26.386	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	172	PRO	0	-0.033	-0.013	23.001	0.008	0.008	0.000	0.000	0.000	0.000
180	A	173	LYS	1	0.827	0.903	22.504	-0.188	-0.188	0.000	0.000	0.000	0.000
181	A	174	ILE	0	-0.043	-0.009	27.186	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	175	GLN	0	0.034	0.012	26.054	0.006	0.006	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.811	-0.896	23.692	0.220	0.220	0.000	0.000	0.000	0.000
184	A	177	GLY	0	0.020	0.008	27.956	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	178	HIS	0	-0.043	-0.041	31.523	0.009	0.009	0.000	0.000	0.000	0.000
186	A	179	LEU	0	0.035	0.029	27.929	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	180	VAL	0	-0.023	-0.007	30.216	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	181	LEU	0	0.001	-0.014	32.799	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	182	GLY	0	0.022	0.012	35.197	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	183	HIS	1	0.845	0.902	30.461	-0.243	-0.243	0.000	0.000	0.000	0.000
191	A	184	ILE	0	-0.011	0.009	35.974	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	185	VAL	0	-0.009	-0.008	38.627	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	186	CYS	0	-0.019	0.001	38.503	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	187	GLY	0	0.046	0.018	39.726	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.059	-0.034	41.174	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	189	VAL	0	-0.023	-0.010	43.860	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	190	GLU	-1	-0.704	-0.838	41.603	0.146	0.146	0.000	0.000	0.000	0.000
198	A	191	HIS	0	-0.040	-0.019	44.901	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	192	SER	0	-0.030	-0.018	46.581	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	193	ILE	0	-0.023	-0.011	48.379	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	194	PHE	0	-0.066	-0.049	47.065	0.003	0.003	0.000	0.000	0.000	0.000
202	A	195	GLY	-1	-0.923	-0.938	48.654	0.053	0.053	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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