FMO DATABASE

FMODB ID: 8KZ6Y

Calculation Name: 2A1K-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A1K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Y265

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2438498.308721
FMO2-HF: Nuclear repulsion	2351982.073639
FMO2-HF: Total energy	-86516.235082
FMO2-MP2: Total energy	-86767.475622

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:27:ASP)

Summations of interaction energy for fragment #1(A:27:ASP)

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.
-13.056	-8.916	-0.011	-2.08	-2.048	-0.003

Interaction energy analysis for fragmet #1(A:27:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.035

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	29	GLY	0	0.096	0.063	3.157	-0.713	3.196	-0.009	-2.066	-1.833	-0.003
4	A	30	GLU	-1	-0.825	-0.896	5.178	3.461	3.630	-0.001	-0.010	-0.158	0.000
109	A	135	PHE	0	-0.058	-0.021	4.391	-1.647	-1.585	-0.001	-0.004	-0.057	0.000
5	A	31	TRP	0	-0.018	0.004	5.477	-0.811	-0.811	0.000	0.000	0.000	0.000
6	A	32	LYS	1	0.841	0.895	7.766	-0.511	-0.511	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.013	0.025	10.230	-0.268	-0.268	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.877	0.943	11.086	0.647	0.647	0.000	0.000	0.000	0.000
9	A	35	LEU	0	-0.027	-0.015	12.921	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	36	ASP	-1	-0.783	-0.888	16.165	0.193	0.193	0.000	0.000	0.000	0.000
11	A	37	ALA	0	-0.004	-0.018	19.004	0.115	0.115	0.000	0.000	0.000	0.000
12	A	38	SER	0	-0.046	-0.012	20.966	0.036	0.036	0.000	0.000	0.000	0.000
13	A	39	GLY	0	-0.009	0.002	20.032	0.011	0.011	0.000	0.000	0.000	0.000
14	A	40	ASN	0	-0.038	-0.033	21.085	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.014	-0.004	17.978	0.048	0.048	0.000	0.000	0.000	0.000
16	A	42	GLN	0	-0.055	-0.035	18.160	0.086	0.086	0.000	0.000	0.000	0.000
17	A	43	ALA	0	0.034	0.020	15.132	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	44	VAL	0	-0.048	-0.016	16.789	0.188	0.188	0.000	0.000	0.000	0.000
19	A	45	ILE	0	0.006	0.012	14.115	-0.250	-0.250	0.000	0.000	0.000	0.000
20	A	46	ARG	1	0.845	0.910	16.245	1.224	1.224	0.000	0.000	0.000	0.000
21	A	47	PHE	0	-0.001	-0.010	16.643	-0.197	-0.197	0.000	0.000	0.000	0.000
22	A	48	LEU	0	0.041	0.021	14.858	0.016	0.016	0.000	0.000	0.000	0.000
23	A	49	PRO	0	0.044	0.024	18.567	0.116	0.116	0.000	0.000	0.000	0.000
24	A	50	ALA	0	-0.003	-0.002	19.873	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	51	LYS	1	0.813	0.892	15.500	1.732	1.732	0.000	0.000	0.000	0.000
26	A	52	THR	0	-0.013	-0.019	20.119	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.887	-0.943	23.744	-0.602	-0.602	0.000	0.000	0.000	0.000
28	A	54	ASP	-1	-0.945	-0.967	25.908	-0.435	-0.435	0.000	0.000	0.000	0.000
29	A	55	ALA	0	-0.042	-0.002	21.995	0.048	0.048	0.000	0.000	0.000	0.000
30	A	56	LEU	0	0.000	-0.017	22.662	0.021	0.021	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.011	0.016	20.421	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	58	PHE	0	-0.020	-0.035	19.288	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.027	0.028	18.908	0.043	0.043	0.000	0.000	0.000	0.000
34	A	60	ILE	0	-0.018	-0.018	20.537	0.036	0.036	0.000	0.000	0.000	0.000
35	A	61	LEU	0	0.028	0.006	18.184	0.036	0.036	0.000	0.000	0.000	0.000
36	A	62	VAL	0	-0.014	0.002	22.108	0.033	0.033	0.000	0.000	0.000	0.000
37	A	63	ASN	0	-0.030	-0.007	20.557	0.086	0.086	0.000	0.000	0.000	0.000
38	A	64	HIS	1	0.782	0.820	23.493	-0.701	-0.701	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.074	0.025	23.056	0.114	0.114	0.000	0.000	0.000	0.000
40	A	66	PHE	0	-0.017	0.008	23.845	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.946	0.979	25.623	-1.034	-1.034	0.000	0.000	0.000	0.000
42	A	68	LYS	1	0.861	0.922	27.396	-0.655	-0.655	0.000	0.000	0.000	0.000
43	A	69	ASN	0	0.022	0.012	29.897	0.033	0.033	0.000	0.000	0.000	0.000
44	A	70	GLY	0	-0.015	-0.011	29.173	0.019	0.019	0.000	0.000	0.000	0.000
45	A	71	LYS	1	0.884	0.947	26.004	-0.761	-0.761	0.000	0.000	0.000	0.000
46	A	72	TRP	0	0.034	-0.002	22.441	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	73	TYR	0	0.017	0.020	24.086	0.050	0.050	0.000	0.000	0.000	0.000
48	A	74	ILE	0	-0.026	-0.027	18.516	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	75	GLU	-1	-0.781	-0.871	21.058	1.344	1.344	0.000	0.000	0.000	0.000
50	A	76	THR	0	-0.011	-0.026	19.969	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	77	CYS	-1	-0.875	-0.700	22.596	0.464	0.464	0.000	0.000	0.000	0.000
52	A	78	SER	0	0.053	0.018	26.017	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	79	SER	0	0.037	-0.074	27.870	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	80	THR	0	-0.072	-0.051	23.647	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	81	HIS	0	-0.005	0.004	26.023	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	82	GLY	0	0.005	0.009	29.123	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	83	ASP	-1	-0.762	-0.839	30.846	0.331	0.331	0.000	0.000	0.000	0.000
58	A	84	TYR	0	-0.001	-0.016	31.426	0.055	0.055	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.897	-0.925	33.730	0.293	0.293	0.000	0.000	0.000	0.000
60	A	86	SER	0	-0.051	-0.066	30.418	0.024	0.024	0.000	0.000	0.000	0.000
61	A	87	CYS	0	-0.023	-0.064	28.995	0.072	0.072	0.000	0.000	0.000	0.000
62	A	88	PRO	0	0.030	0.012	29.692	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	89	VAL	0	-0.007	0.007	28.251	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	90	CYS	0	-0.018	-0.023	30.829	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	91	GLN	0	-0.001	0.003	33.330	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	92	TYR	0	0.061	0.025	34.699	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	93	ILE	0	-0.023	-0.025	32.162	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	94	SER	0	-0.051	-0.014	36.524	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	95	LYS	1	0.919	0.944	39.131	-0.306	-0.306	0.000	0.000	0.000	0.000
70	A	96	ASN	0	-0.022	0.000	38.788	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.794	-0.884	41.638	0.238	0.238	0.000	0.000	0.000	0.000
72	A	98	LEU	0	0.003	0.012	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	99	TYR	0	-0.043	-0.020	38.416	0.006	0.006	0.000	0.000	0.000	0.000
74	A	100	ASN	0	-0.079	-0.064	39.987	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	101	THR	0	-0.004	0.001	42.653	0.003	0.003	0.000	0.000	0.000	0.000
76	A	102	ASN	0	0.015	0.003	39.371	0.009	0.009	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.972	0.985	38.604	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	104	THR	0	-0.003	0.005	35.864	0.008	0.008	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.784	-0.880	34.765	0.562	0.562	0.000	0.000	0.000	0.000
80	A	106	TYR	0	0.022	0.015	33.882	0.036	0.036	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.071	-0.058	32.921	0.011	0.011	0.000	0.000	0.000	0.000
82	A	108	GLN	0	-0.041	-0.017	29.527	0.077	0.077	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.018	0.006	28.998	0.050	0.050	0.000	0.000	0.000	0.000
84	A	110	LYS	1	0.886	0.978	29.848	-0.404	-0.404	0.000	0.000	0.000	0.000
85	A	111	ARG	1	0.917	0.943	27.731	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.845	0.931	24.381	-0.824	-0.824	0.000	0.000	0.000	0.000
87	A	113	THR	0	0.023	0.008	24.634	0.024	0.024	0.000	0.000	0.000	0.000
88	A	114	SER	0	-0.114	-0.055	19.553	0.052	0.052	0.000	0.000	0.000	0.000
89	A	115	TYR	0	0.039	0.017	19.971	0.008	0.008	0.000	0.000	0.000	0.000
90	A	116	TRP	0	-0.015	-0.015	11.513	0.124	0.124	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.051	0.024	15.322	0.025	0.025	0.000	0.000	0.000	0.000
92	A	118	ASN	0	0.049	0.035	13.382	-0.404	-0.404	0.000	0.000	0.000	0.000
93	A	119	ILE	0	-0.034	-0.031	11.317	0.306	0.306	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.088	0.057	12.148	-0.519	-0.519	0.000	0.000	0.000	0.000
95	A	121	VAL	0	-0.038	-0.020	9.936	0.468	0.468	0.000	0.000	0.000	0.000
96	A	122	VAL	0	-0.020	-0.006	12.953	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	123	LYS	1	0.829	0.883	16.083	1.649	1.649	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.776	-0.882	10.978	-2.135	-2.135	0.000	0.000	0.000	0.000
99	A	125	PRO	0	0.009	-0.003	14.158	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	126	GLN	0	0.012	0.013	13.664	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	127	ALA	0	-0.051	-0.023	9.182	0.315	0.315	0.000	0.000	0.000	0.000
102	A	128	PRO	0	0.066	0.035	10.734	-0.683	-0.683	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.880	-0.931	8.139	-4.438	-4.438	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.087	-0.057	6.765	-3.251	-3.251	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.801	-0.896	9.183	-1.782	-1.782	0.000	0.000	0.000	0.000
106	A	132	GLY	0	-0.007	-0.004	12.549	-0.203	-0.203	0.000	0.000	0.000	0.000
107	A	133	LYS	1	0.855	0.937	7.576	7.341	7.341	0.000	0.000	0.000	0.000
108	A	134	VAL	0	0.021	0.011	10.075	0.493	0.493	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.935	0.984	8.620	1.215	1.215	0.000	0.000	0.000	0.000
111	A	137	TYR	0	0.011	-0.012	9.648	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.859	0.925	11.479	-1.648	-1.648	0.000	0.000	0.000	0.000
113	A	139	PHE	0	-0.027	-0.009	15.039	0.072	0.072	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.075	0.028	18.364	0.071	0.071	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.890	0.905	21.970	-0.145	-0.145	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.905	0.952	24.212	-0.150	-0.150	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.000	0.009	19.440	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	144	TRP	0	0.043	0.035	23.121	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.816	-0.900	24.484	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	146	LYS	1	0.779	0.891	24.679	0.152	0.152	0.000	0.000	0.000	0.000
121	A	147	ILE	0	-0.001	0.007	21.055	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	148	ASN	0	-0.011	-0.011	25.638	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.006	-0.011	28.853	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	150	MET	0	-0.012	0.015	27.343	0.006	0.006	0.000	0.000	0.000	0.000
125	A	151	ILE	0	0.004	0.013	29.660	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	152	ALA	0	-0.068	-0.035	31.665	0.013	0.013	0.000	0.000	0.000	0.000
127	A	153	VAL	0	-0.021	0.002	34.203	0.018	0.018	0.000	0.000	0.000	0.000
128	A	154	ASP	-1	-0.839	-0.932	36.723	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	155	THR	0	-0.008	-0.014	39.195	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.983	-0.974	41.633	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	157	MET	0	-0.128	-0.067	43.520	0.006	0.006	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.015	0.002	43.306	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	159	GLU	-1	-0.930	-0.959	38.091	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	160	THR	0	-0.032	-0.027	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	161	PRO	0	-0.010	0.007	33.907	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.008	-0.024	28.398	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.790	-0.875	26.100	-0.614	-0.614	0.000	0.000	0.000	0.000
138	A	164	VAL	0	-0.062	-0.043	23.463	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	165	THR	0	-0.084	-0.072	21.868	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	166	CYS	0	0.062	0.076	22.598	-0.113	-0.113	0.000	0.000	0.000	0.000
141	A	167	PRO	0	0.004	-0.001	22.018	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	168	TRP	0	0.001	-0.019	23.719	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	169	GLU	-1	-0.899	-0.977	27.186	-0.524	-0.524	0.000	0.000	0.000	0.000
144	A	170	GLY	0	0.015	0.036	25.177	0.055	0.055	0.000	0.000	0.000	0.000
145	A	171	ALA	0	0.008	-0.008	24.799	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	ASN	0	-0.012	0.003	21.404	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	173	PHE	0	0.016	-0.002	19.344	0.149	0.149	0.000	0.000	0.000	0.000
148	A	174	VAL	0	-0.020	-0.011	19.771	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	175	LEU	0	0.003	0.004	15.804	0.137	0.137	0.000	0.000	0.000	0.000
150	A	176	LYS	1	0.912	0.942	19.751	0.290	0.290	0.000	0.000	0.000	0.000
151	A	177	VAL	0	-0.011	-0.002	18.767	0.051	0.051	0.000	0.000	0.000	0.000
152	A	178	LYS	1	1.016	1.018	21.547	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	179	GLN	0	-0.020	-0.017	21.322	0.068	0.068	0.000	0.000	0.000	0.000
154	A	180	VAL	0	-0.018	-0.020	25.381	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	181	SER	0	-0.006	-0.010	28.111	0.026	0.026	0.000	0.000	0.000	0.000
156	A	182	GLY	0	0.017	0.018	26.585	0.025	0.025	0.000	0.000	0.000	0.000
157	A	183	PHE	0	-0.041	-0.013	24.248	0.092	0.092	0.000	0.000	0.000	0.000
158	A	184	SER	0	0.037	0.020	19.508	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	185	ASN	0	-0.063	-0.034	22.551	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	186	TYR	0	0.076	0.018	17.233	0.039	0.039	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.858	-0.916	23.970	0.006	0.006	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.936	-0.978	26.101	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	189	SER	0	-0.029	0.003	22.204	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	190	LYS	1	0.940	0.977	23.930	0.402	0.402	0.000	0.000	0.000	0.000
165	A	191	PHE	0	0.057	0.027	22.607	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	192	LEU	0	-0.073	-0.027	24.103	0.047	0.047	0.000	0.000	0.000	0.000
167	A	193	ASN	0	0.040	0.006	27.095	0.035	0.035	0.000	0.000	0.000	0.000
168	A	194	GLN	0	-0.024	-0.019	27.513	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	195	SER	0	-0.056	-0.030	24.684	0.005	0.005	0.000	0.000	0.000	0.000
170	A	196	ALA	0	0.087	0.070	25.677	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.039	-0.015	19.237	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	198	PRO	0	-0.040	-0.036	20.904	0.030	0.030	0.000	0.000	0.000	0.000
173	A	199	ASN	0	-0.007	-0.014	21.317	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	200	ILE	0	0.000	0.013	21.624	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	201	ASP	-1	-0.845	-0.916	23.759	-0.858	-0.858	0.000	0.000	0.000	0.000
176	A	202	ASP	-1	-0.857	-0.884	23.564	-1.246	-1.246	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.863	-0.932	23.863	-1.051	-1.051	0.000	0.000	0.000	0.000
178	A	204	SER	0	-0.077	-0.066	22.015	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.029	-0.026	17.354	-0.207	-0.207	0.000	0.000	0.000	0.000
180	A	206	GLN	0	-0.016	-0.011	19.099	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.870	0.919	19.449	1.487	1.487	0.000	0.000	0.000	0.000
182	A	208	GLU	-1	-0.852	-0.910	13.746	-3.217	-3.217	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.053	-0.022	15.312	-0.308	-0.308	0.000	0.000	0.000	0.000
184	A	210	PHE	0	0.021	-0.016	15.637	-0.127	-0.127	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.951	-0.943	14.708	-1.743	-1.743	0.000	0.000	0.000	0.000
186	A	212	GLN	0	-0.042	-0.060	10.440	-0.588	-0.588	0.000	0.000	0.000	0.000
187	A	213	MET	0	-0.084	0.010	11.248	-0.314	-0.314	0.000	0.000	0.000	0.000
188	A	214	VAL	0	0.009	-0.001	10.372	0.148	0.148	0.000	0.000	0.000	0.000
189	A	215	ASP	-1	-0.741	-0.847	13.456	-0.398	-0.398	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.047	-0.034	15.204	0.127	0.127	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.035	-0.031	17.706	0.202	0.202	0.000	0.000	0.000	0.000
192	A	218	GLU	-1	-0.913	-0.958	14.984	-0.210	-0.210	0.000	0.000	0.000	0.000
193	A	219	MET	0	-0.072	-0.036	12.821	0.337	0.337	0.000	0.000	0.000	0.000
194	A	220	THR	0	-0.071	-0.044	17.712	0.155	0.155	0.000	0.000	0.000	0.000
195	A	221	SER	0	0.019	0.003	20.270	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.980	0.966	22.219	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	223	ASP	-1	-0.785	-0.846	18.756	0.619	0.619	0.000	0.000	0.000	0.000
198	A	224	LYS	1	0.769	0.891	15.930	-0.436	-0.436	0.000	0.000	0.000	0.000
199	A	225	PHE	0	-0.014	-0.015	20.156	0.051	0.051	0.000	0.000	0.000	0.000
200	A	226	LYS	1	0.820	0.919	20.980	-1.245	-1.245	0.000	0.000	0.000	0.000
201	A	227	SER	0	0.003	-0.011	25.044	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	228	PHE	0	0.049	0.017	28.685	0.049	0.049	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.799	-0.898	31.168	0.535	0.535	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.853	-0.903	23.935	1.050	1.050	0.000	0.000	0.000	0.000
205	A	231	LEU	0	-0.015	-0.006	24.845	0.055	0.055	0.000	0.000	0.000	0.000
206	A	232	ASN	0	0.018	-0.004	28.051	0.021	0.021	0.000	0.000	0.000	0.000
207	A	233	THR	0	-0.022	-0.008	29.878	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	234	LYS	1	0.856	0.915	22.313	-1.239	-1.239	0.000	0.000	0.000	0.000
209	A	235	PHE	0	-0.023	-0.025	28.211	0.024	0.024	0.000	0.000	0.000	0.000
210	A	236	ASN	0	0.040	0.017	30.211	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	237	GLN	0	0.013	0.007	28.379	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	238	VAL	0	-0.094	-0.045	27.051	0.029	0.029	0.000	0.000	0.000	0.000
213	A	239	LEU	0	-0.003	-0.010	30.309	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	240	GLY	0	-0.071	-0.025	33.733	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	241	THR	-1	-0.934	-0.954	35.757	0.458	0.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ASP)