FMO DATABASE

FMODB ID: 1VM9Z

Calculation Name: 1AST-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AST

Chain ID: A

ChEMBL ID:

UniProt ID: P07584

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2332856.029749
FMO2-HF: Nuclear repulsion	2252088.030439
FMO2-HF: Total energy	-80767.999309
FMO2-MP2: Total energy	-80999.57127

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-329.154	-314.368	4.087	-8.025	-10.85	-0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / 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	3	ILE	0	0.075	0.035	3.884	1.133	2.600	-0.014	-0.723	-0.730	-0.002
94	A	95	MET	0	0.008	0.018	4.795	1.099	1.131	-0.001	-0.001	-0.030	0.000
99	A	100	PHE	0	-0.049	-0.011	2.663	-5.103	-4.324	0.080	-0.236	-0.623	-0.001
100	A	101	TYR	0	0.034	0.027	3.260	11.404	12.362	0.013	-0.307	-0.664	0.000
101	A	102	HIS	0	0.005	-0.008	3.986	-1.142	-0.833	0.001	-0.119	-0.192	-0.001
102	A	103	GLU	-1	-0.814	-0.919	2.546	-109.466	-104.430	0.876	-3.172	-2.741	-0.039
103	A	104	HIS	0	0.034	0.013	4.401	0.248	0.333	-0.001	-0.002	-0.081	0.000
105	A	106	ARG	1	0.737	0.849	2.243	51.945	52.629	1.554	-0.579	-1.659	-0.002
106	A	107	MET	0	-0.022	-0.010	4.444	8.534	8.604	-0.001	-0.011	-0.058	0.000
130	A	131	ASP	-1	-0.796	-0.867	3.809	-51.133	-50.961	0.001	-0.061	-0.112	0.000
133	A	134	SER	0	-0.021	-0.021	2.868	-4.662	-3.931	0.214	-0.350	-0.595	-0.002
134	A	135	ARG	1	0.784	0.860	3.666	35.232	35.556	0.004	-0.092	-0.235	0.000
135	A	136	TYR	0	0.035	0.006	2.703	-15.419	-13.019	1.145	-1.554	-1.992	-0.018
136	A	137	VAL	0	-0.011	-0.013	3.829	5.701	5.806	0.001	-0.029	-0.078	0.000
146	A	147	MET	0	-0.012	0.009	4.326	3.937	4.003	-0.001	-0.006	-0.058	0.000
188	A	189	GLN	0	-0.018	-0.002	2.918	-13.372	-11.804	0.216	-0.783	-1.002	-0.008
4	A	4	LEU	0	-0.032	-0.005	6.911	1.458	1.458	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.034	0.021	8.571	1.210	1.210	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.805	-0.896	11.456	-24.846	-24.846	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.900	-0.960	13.689	-19.169	-19.169	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.053	-0.007	12.171	1.226	1.226	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.032	10.641	-1.460	-1.460	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.047	-0.032	13.835	2.766	2.766	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.023	-0.020	16.667	0.140	0.140	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.011	-0.004	19.228	0.429	0.429	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.006	0.002	16.410	0.093	0.093	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.056	-0.025	17.429	-0.145	-0.145	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.012	0.000	14.614	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.003	0.001	19.206	0.441	0.441	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.020	-0.001	20.747	-0.552	-0.552	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.020	-0.012	22.571	0.854	0.854	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.042	0.010	23.064	-0.493	-0.493	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.020	0.012	25.844	0.552	0.552	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.037	-0.030	27.553	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.026	0.017	24.841	0.119	0.119	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.015	-0.022	28.009	0.429	0.429	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.059	0.013	28.756	-0.291	-0.291	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.008	0.008	29.381	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.766	-0.880	25.050	-12.071	-12.071	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.047	-0.031	24.417	-0.506	-0.506	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.021	-0.011	24.953	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.011	0.010	22.887	-0.256	-0.256	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.005	-0.010	19.755	-0.632	-0.632	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.000	-0.005	20.305	-0.615	-0.615	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.020	-0.015	21.836	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.003	-0.008	17.962	-0.365	-0.365	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.034	-0.013	16.864	-0.703	-0.703	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.032	-0.014	18.257	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.697	-0.803	15.578	-19.011	-19.011	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.010	-0.008	11.703	-0.871	-0.871	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.875	-0.920	15.451	-15.272	-15.272	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.952	-0.969	18.569	-13.974	-13.974	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.770	0.882	14.414	20.028	20.028	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.038	-0.035	12.097	-1.238	-1.238	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.059	-0.030	15.328	1.505	1.505	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.020	0.028	13.045	0.729	0.729	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.799	0.906	16.415	16.453	16.453	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.040	0.013	14.949	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.007	0.000	20.737	0.725	0.725	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.018	-0.017	24.170	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.857	0.936	25.088	11.612	11.612	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.084	-0.046	26.878	0.515	0.515	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.069	-0.055	29.518	0.264	0.264	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.776	-0.871	25.306	-11.782	-11.782	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.019	-0.029	25.017	0.228	0.228	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.798	-0.867	21.031	-14.565	-14.565	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.046	-0.034	21.396	0.174	0.174	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.038	0.023	17.115	-0.124	-0.124	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.925	-0.961	20.183	-11.737	-11.737	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.026	0.014	19.540	-0.408	-0.408	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.004	0.003	21.453	0.937	0.937	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.029	0.009	22.770	-0.376	-0.376	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.023	-0.013	24.948	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.043	0.029	23.842	0.314	0.314	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.051	-0.025	23.414	0.227	0.227	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.060	0.023	19.934	-0.494	-0.494	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.092	-0.020	16.175	0.127	0.127	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.019	0.005	14.401	-0.784	-0.784	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.012	-0.009	12.605	1.792	1.792	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.017	0.003	12.987	-1.047	-1.047	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.027	-0.003	7.916	-0.452	-0.452	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.034	0.024	10.827	0.690	0.690	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.756	0.875	12.071	18.904	18.904	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.015	-0.024	15.381	0.097	0.097	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.078	-0.024	17.469	1.241	1.241	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.011	-0.010	20.862	0.082	0.082	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.005	22.088	-0.492	-0.492	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.002	-0.007	15.259	0.419	0.419	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.056	-0.043	19.849	-0.427	-0.427	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	-0.003	15.828	-1.007	-1.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.043	-0.009	18.309	1.343	1.343	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.028	-0.019	16.745	-0.914	-0.914	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.005	0.010	20.347	0.381	0.381	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.036	0.000	23.397	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.071	-0.038	25.424	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.039	0.004	23.398	0.173	0.173	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.027	0.011	19.399	-0.794	-0.794	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.006	-0.009	19.083	0.646	0.646	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.022	-0.024	17.873	-0.439	-0.439	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.074	0.032	14.738	-0.650	-0.650	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.022	-0.005	13.452	-1.842	-1.842	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.016	0.002	14.448	-0.796	-0.796	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.016	0.006	11.302	-0.669	-0.669	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.035	-0.027	8.737	-4.361	-4.361	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.846	-0.923	10.045	-26.557	-26.557	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.011	-0.001	12.303	-0.441	-0.441	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.817	0.897	7.040	33.291	33.291	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.054	0.028	9.147	-0.651	-0.651	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.012	0.007	9.463	0.594	0.594	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.013	0.019	8.698	1.438	1.438	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.032	-0.052	5.006	5.545	5.545	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.795	-0.868	6.077	-37.420	-37.420	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.821	0.892	7.562	29.385	29.385	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.838	-0.903	8.973	-21.437	-21.437	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.068	-0.031	11.186	2.742	2.742	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.062	-0.016	9.198	1.861	1.861	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.007	0.003	10.888	1.423	1.423	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.004	0.011	13.601	0.382	0.382	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.008	0.008	12.058	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.027	-0.006	16.099	1.064	1.064	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.056	0.005	14.195	0.369	0.369	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.045	-0.020	19.868	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.053	-0.042	21.579	1.072	1.072	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.017	0.003	17.574	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.828	-0.886	20.571	-12.710	-12.710	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.011	-0.028	20.927	-0.586	-0.586	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.101	-0.067	21.949	-0.327	-0.327	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.015	0.008	17.435	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.038	-0.010	16.529	-1.313	-1.313	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.021	-0.006	15.058	-0.424	-0.424	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.110	-0.048	12.517	-0.597	-0.597	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.003	-0.005	11.123	-2.014	-2.014	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.843	-0.900	11.497	-20.850	-20.850	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.017	-0.006	7.041	-2.482	-2.482	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.063	-0.049	5.400	-1.841	-1.841	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.065	-0.034	7.919	1.891	1.891	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.018	0.005	6.050	0.870	0.870	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.857	-0.912	6.166	-26.118	-26.118	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.916	-0.945	6.132	-34.996	-34.996	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.061	-0.044	5.906	-2.488	-2.488	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.048	-0.020	6.458	7.205	7.205	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.027	-0.053	8.229	-1.985	-1.985	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.042	-0.023	10.770	0.788	0.788	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.012	-0.020	6.294	-0.425	-0.425	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.034	-0.027	7.891	1.579	1.579	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.017	0.004	6.680	-3.507	-3.507	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.026	-0.011	8.836	1.970	1.970	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.066	0.036	11.899	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.868	0.934	15.399	14.603	14.603	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.002	0.015	17.525	0.386	0.386	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.008	0.000	14.651	0.348	0.348	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.024	0.010	13.127	0.051	0.051	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.006	-0.009	18.514	0.676	0.676	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.022	-0.011	21.304	0.411	0.411	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.031	-0.025	24.446	0.594	0.594	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.070	0.032	19.542	0.373	0.373	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.017	-0.003	23.344	0.545	0.545	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.092	-0.039	25.212	0.387	0.387	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.022	-0.008	24.458	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.841	-0.903	20.179	-15.056	-15.056	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.029	-0.034	17.380	0.407	0.407	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.015	0.005	11.984	-0.680	-0.680	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.027	0.011	15.833	0.724	0.724	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.011	0.003	15.118	-0.944	-0.944	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.009	-0.008	15.405	1.342	1.342	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.031	-0.005	14.574	1.022	1.022	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.025	-0.033	17.997	0.206	0.206	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.014	0.004	19.832	-0.360	-0.360	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.049	-0.008	14.788	-0.185	-0.185	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.890	-0.952	18.025	-14.745	-14.745	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.029	-0.007	13.030	-0.618	-0.618	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.041	0.034	15.851	0.114	0.114	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.765	-0.871	14.485	-21.122	-21.122	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.013	-0.006	11.431	0.525	0.525	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.075	-0.045	13.787	0.582	0.582	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.866	-0.931	17.307	-15.589	-15.589	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.770	0.897	12.385	22.833	22.833	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.004	-0.010	16.215	0.180	0.180	0.000	0.000	0.000	0.000
180	A	181	HIS	1	0.790	0.861	16.179	17.154	17.154	0.000	0.000	0.000	0.000
181	A	182	MET	0	0.010	0.035	9.956	0.041	0.041	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.001	-0.005	9.719	2.417	2.417	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.029	-0.028	11.454	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.086	0.036	8.546	0.931	0.931	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.778	-0.860	6.905	-40.525	-40.525	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.037	0.013	7.975	-1.324	-1.324	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.047	-0.023	10.002	1.771	1.771	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.014	0.004	6.919	0.100	0.100	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.030	-0.010	8.997	2.022	2.022	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.045	-0.035	8.491	3.250	3.250	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.084	-0.031	6.718	0.273	0.273	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.002	-0.029	9.175	2.501	2.501	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.016	0.015	12.739	1.026	1.026	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.023	-0.028	14.964	1.562	1.562	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.843	-0.893	15.935	-15.767	-15.767	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.064	-0.019	18.470	1.027	1.027	0.000	0.000	0.000	0.000
198	A	200	LEU	-1	-0.930	-0.953	17.016	-16.177	-16.177	0.000	0.000	0.000	0.000

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