FMO DATABASE

FMODB ID: VZ3M1

Calculation Name: 1PSZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PSZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A4G2

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4137680.937078
FMO2-HF: Nuclear repulsion	4026039.790239
FMO2-HF: Total energy	-111641.146839
FMO2-MP2: Total energy	-111973.056005

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:24:LYS)

Summations of interaction energy for fragment #1(A:24:LYS)

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.
-375.053	-366.542	18.115	-13.555	-13.069	-0.175

Interaction energy analysis for fragmet #1(A:24:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.669 / q_NPA : 1.839

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	26	ASP	-1	-0.760	-0.855	3.847	-59.653	-57.715	-0.020	-0.865	-1.053	-0.003
90	A	113	LYS	1	0.811	0.922	4.690	64.116	64.224	-0.001	-0.004	-0.103	0.000
137	A	160	ALA	0	-0.017	0.008	4.162	-8.230	-7.924	-0.001	-0.152	-0.153	-0.001
138	A	161	LYS	1	0.793	0.898	1.962	32.010	34.153	10.896	-6.591	-6.447	-0.067
139	A	162	ASP	-1	-0.699	-0.812	1.936	-110.152	-107.067	6.820	-5.426	-4.478	-0.097
140	A	163	PRO	0	0.008	0.005	2.430	7.914	8.845	0.421	-0.517	-0.835	-0.007
4	A	27	THR	0	-0.042	-0.051	6.179	5.515	5.515	0.000	0.000	0.000	0.000
5	A	28	THR	0	-0.040	-0.003	8.395	4.874	4.874	0.000	0.000	0.000	0.000
6	A	29	SER	0	-0.032	-0.032	10.542	5.382	5.382	0.000	0.000	0.000	0.000
7	A	30	GLY	0	-0.028	-0.022	11.212	0.412	0.412	0.000	0.000	0.000	0.000
8	A	31	GLN	0	-0.045	-0.013	11.137	2.660	2.660	0.000	0.000	0.000	0.000
9	A	32	LYS	1	0.902	0.957	10.086	30.700	30.700	0.000	0.000	0.000	0.000
10	A	33	LEU	0	-0.015	-0.001	4.878	-1.905	-1.905	0.000	0.000	0.000	0.000
11	A	34	LYS	1	0.892	0.955	8.572	46.226	46.226	0.000	0.000	0.000	0.000
12	A	35	VAL	0	0.001	-0.006	9.278	-3.669	-3.669	0.000	0.000	0.000	0.000
13	A	36	VAL	0	0.022	0.009	11.531	3.085	3.085	0.000	0.000	0.000	0.000
14	A	37	ALA	0	-0.002	0.010	14.047	-1.556	-1.556	0.000	0.000	0.000	0.000
15	A	38	THR	0	0.001	-0.032	16.786	0.908	0.908	0.000	0.000	0.000	0.000
16	A	39	ASN	0	0.068	0.035	19.385	1.452	1.452	0.000	0.000	0.000	0.000
17	A	40	SER	0	0.086	0.036	21.260	-1.223	-1.223	0.000	0.000	0.000	0.000
18	A	41	ILE	0	0.015	0.023	23.276	-0.260	-0.260	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.001	0.003	17.283	-0.700	-0.700	0.000	0.000	0.000	0.000
20	A	43	ALA	0	0.006	0.021	18.323	-1.704	-1.704	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.829	-0.918	19.100	-25.757	-25.757	0.000	0.000	0.000	0.000
22	A	45	ILE	0	0.006	0.019	18.224	-0.514	-0.514	0.000	0.000	0.000	0.000
23	A	46	THR	0	-0.019	-0.033	13.836	-1.937	-1.937	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.931	0.968	16.148	24.630	24.630	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.087	-0.051	18.470	0.403	0.403	0.000	0.000	0.000	0.000
26	A	49	ILE	0	-0.009	0.020	13.650	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	50	ALA	0	0.026	0.002	13.269	-1.206	-1.206	0.000	0.000	0.000	0.000
28	A	51	GLY	0	-0.005	-0.001	14.481	-0.646	-0.646	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.869	-0.935	16.960	-32.218	-32.218	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.844	0.936	11.575	35.995	35.995	0.000	0.000	0.000	0.000
31	A	54	ILE	0	-0.017	-0.005	10.458	-3.096	-3.096	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.902	-0.950	12.420	-34.472	-34.472	0.000	0.000	0.000	0.000
33	A	56	LEU	0	-0.051	-0.029	13.466	-1.994	-1.994	0.000	0.000	0.000	0.000
34	A	57	HIS	0	-0.030	-0.027	15.672	1.356	1.356	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.019	-0.025	17.331	-1.372	-1.372	0.000	0.000	0.000	0.000
36	A	59	ILE	0	-0.062	-0.010	17.438	0.752	0.752	0.000	0.000	0.000	0.000
37	A	60	VAL	0	0.003	0.019	21.208	0.815	0.815	0.000	0.000	0.000	0.000
38	A	61	PRO	0	-0.041	-0.019	24.464	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	62	ILE	0	-0.007	-0.015	26.867	0.009	0.009	0.000	0.000	0.000	0.000
40	A	63	GLY	0	-0.014	0.003	28.932	0.417	0.417	0.000	0.000	0.000	0.000
41	A	64	GLN	0	-0.021	-0.009	29.079	0.278	0.278	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.696	-0.833	29.556	-20.486	-20.486	0.000	0.000	0.000	0.000
43	A	66	PRO	0	-0.048	-0.021	24.745	-0.366	-0.366	0.000	0.000	0.000	0.000
44	A	67	HIS	1	0.791	0.882	25.605	19.374	19.374	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.851	-0.934	27.569	-19.506	-19.506	0.000	0.000	0.000	0.000
46	A	69	TYR	0	-0.016	0.002	24.108	0.594	0.594	0.000	0.000	0.000	0.000
47	A	70	GLU	-1	-0.925	-0.971	26.723	-21.452	-21.452	0.000	0.000	0.000	0.000
48	A	71	PRO	0	-0.074	-0.031	21.821	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	72	LEU	0	0.041	0.026	23.997	0.580	0.580	0.000	0.000	0.000	0.000
50	A	73	PRO	0	0.000	-0.025	22.884	-1.114	-1.114	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.926	-0.963	20.906	-26.871	-26.871	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.697	-0.845	19.564	-27.359	-27.359	0.000	0.000	0.000	0.000
53	A	76	VAL	0	0.014	0.021	18.031	-2.011	-2.011	0.000	0.000	0.000	0.000
54	A	77	LYS	1	0.837	0.907	17.210	27.887	27.887	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.924	0.964	15.597	27.980	27.980	0.000	0.000	0.000	0.000
56	A	79	THR	0	0.023	-0.012	13.691	-2.818	-2.818	0.000	0.000	0.000	0.000
57	A	80	SER	0	0.004	-0.003	12.488	-3.636	-3.636	0.000	0.000	0.000	0.000
58	A	81	GLU	-1	-0.908	-0.938	11.853	-36.123	-36.123	0.000	0.000	0.000	0.000
59	A	82	ALA	0	-0.025	0.013	10.043	-2.486	-2.486	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.833	-0.908	4.916	-70.562	-70.562	0.000	0.000	0.000	0.000
61	A	84	LEU	0	-0.072	-0.043	5.214	-10.097	-10.097	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.005	0.008	7.791	4.322	4.322	0.000	0.000	0.000	0.000
63	A	86	PHE	0	-0.002	-0.003	10.789	-2.031	-2.031	0.000	0.000	0.000	0.000
64	A	87	TYR	0	0.020	0.012	14.074	2.398	2.398	0.000	0.000	0.000	0.000
65	A	88	ASN	0	0.024	-0.010	17.184	-1.099	-1.099	0.000	0.000	0.000	0.000
66	A	89	GLY	0	0.018	0.028	19.901	-0.666	-0.666	0.000	0.000	0.000	0.000
67	A	90	ILE	0	-0.069	-0.038	20.420	1.037	1.037	0.000	0.000	0.000	0.000
68	A	91	ASN	0	0.017	0.013	23.760	0.552	0.552	0.000	0.000	0.000	0.000
69	A	92	LEU	0	0.016	0.030	23.199	0.715	0.715	0.000	0.000	0.000	0.000
70	A	93	GLU	-1	-0.749	-0.856	20.687	-27.813	-27.813	0.000	0.000	0.000	0.000
71	A	94	THR	0	-0.052	-0.056	23.871	-0.452	-0.452	0.000	0.000	0.000	0.000
72	A	95	GLY	0	0.115	0.058	26.078	0.509	0.509	0.000	0.000	0.000	0.000
73	A	96	GLY	0	-0.020	-0.018	27.245	-0.832	-0.832	0.000	0.000	0.000	0.000
74	A	97	ASN	0	-0.113	-0.069	28.334	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	98	ALA	0	0.032	0.017	23.834	-0.530	-0.530	0.000	0.000	0.000	0.000
76	A	99	TRP	0	-0.024	-0.011	20.825	-1.837	-1.837	0.000	0.000	0.000	0.000
77	A	100	PHE	0	0.027	0.010	14.867	-0.998	-0.998	0.000	0.000	0.000	0.000
78	A	101	THR	0	0.008	-0.003	18.959	-1.609	-1.609	0.000	0.000	0.000	0.000
79	A	102	LYS	1	0.963	0.992	19.300	21.254	21.254	0.000	0.000	0.000	0.000
80	A	103	LEU	0	-0.029	0.003	17.389	-0.312	-0.312	0.000	0.000	0.000	0.000
81	A	104	VAL	0	-0.031	-0.023	14.415	-1.403	-1.403	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.935	-0.953	15.119	-28.717	-28.717	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.048	-0.030	17.148	-0.479	-0.479	0.000	0.000	0.000	0.000
84	A	107	ALA	0	-0.045	-0.017	14.114	-0.209	-0.209	0.000	0.000	0.000	0.000
85	A	108	LYS	1	0.891	0.943	13.342	29.898	29.898	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.773	0.897	9.176	46.059	46.059	0.000	0.000	0.000	0.000
87	A	110	THR	0	-0.021	-0.030	8.923	2.607	2.607	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.833	-0.922	9.850	-40.457	-40.457	0.000	0.000	0.000	0.000
89	A	112	ASN	0	-0.019	-0.020	9.689	-3.520	-3.520	0.000	0.000	0.000	0.000
91	A	114	ASP	-1	-0.831	-0.923	5.524	-76.974	-76.974	0.000	0.000	0.000	0.000
92	A	115	TYR	0	0.019	0.006	7.599	1.046	1.046	0.000	0.000	0.000	0.000
93	A	116	PHE	0	-0.031	-0.016	6.529	-2.249	-2.249	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.071	0.050	12.523	1.295	1.295	0.000	0.000	0.000	0.000
95	A	118	VAL	0	-0.035	-0.026	15.005	-0.718	-0.718	0.000	0.000	0.000	0.000
96	A	119	SER	0	-0.014	-0.022	16.834	0.647	0.647	0.000	0.000	0.000	0.000
97	A	120	ASP	-1	-0.887	-0.940	15.626	-34.287	-34.287	0.000	0.000	0.000	0.000
98	A	121	GLY	0	-0.026	-0.022	18.432	-0.844	-0.844	0.000	0.000	0.000	0.000
99	A	122	VAL	0	-0.055	-0.023	20.786	0.769	0.769	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.922	-0.954	23.685	-22.107	-22.107	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.050	-0.029	24.847	0.328	0.328	0.000	0.000	0.000	0.000
102	A	125	ILE	0	-0.035	-0.006	27.543	0.812	0.812	0.000	0.000	0.000	0.000
103	A	126	TYR	0	-0.025	-0.013	27.408	-0.643	-0.643	0.000	0.000	0.000	0.000
104	A	127	LEU	0	-0.001	0.005	31.940	0.327	0.327	0.000	0.000	0.000	0.000
105	A	128	GLU	-1	-0.832	-0.914	34.260	-15.452	-15.452	0.000	0.000	0.000	0.000
106	A	129	GLY	0	-0.072	-0.040	37.956	0.095	0.095	0.000	0.000	0.000	0.000
107	A	130	GLN	0	-0.023	-0.003	34.107	-0.216	-0.216	0.000	0.000	0.000	0.000
108	A	131	ASN	0	-0.023	-0.021	32.955	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.926	-0.946	30.716	-18.768	-18.768	0.000	0.000	0.000	0.000
110	A	133	LYS	1	0.939	0.953	20.925	26.823	26.823	0.000	0.000	0.000	0.000
111	A	134	GLY	0	-0.029	-0.022	26.080	0.179	0.179	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.881	0.949	26.949	18.867	18.867	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.789	-0.899	25.615	-22.989	-22.989	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.740	-0.844	28.652	-19.386	-19.386	0.000	0.000	0.000	0.000
115	A	138	PRO	0	0.051	0.033	26.372	-0.530	-0.530	0.000	0.000	0.000	0.000
116	A	139	HIS	1	0.764	0.878	26.070	18.979	18.979	0.000	0.000	0.000	0.000
117	A	140	ALA	0	0.015	0.001	24.655	0.392	0.392	0.000	0.000	0.000	0.000
118	A	141	TRP	0	-0.033	-0.010	24.424	0.061	0.061	0.000	0.000	0.000	0.000
119	A	142	LEU	0	0.008	0.011	26.140	0.307	0.307	0.000	0.000	0.000	0.000
120	A	143	ASN	0	-0.028	-0.037	28.705	0.930	0.930	0.000	0.000	0.000	0.000
121	A	144	LEU	0	0.036	0.012	27.407	-0.957	-0.957	0.000	0.000	0.000	0.000
122	A	145	GLU	-1	-0.903	-0.938	26.187	-21.375	-21.375	0.000	0.000	0.000	0.000
123	A	146	ASN	0	-0.007	-0.016	24.097	-1.359	-1.359	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.053	0.031	22.579	-1.282	-1.282	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.043	-0.032	21.734	-1.598	-1.598	0.000	0.000	0.000	0.000
126	A	149	ILE	0	-0.031	-0.006	19.496	-1.588	-1.588	0.000	0.000	0.000	0.000
127	A	150	PHE	0	0.020	0.018	18.164	-2.066	-2.066	0.000	0.000	0.000	0.000
128	A	151	ALA	0	0.023	0.005	16.888	-2.184	-2.184	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.912	0.955	16.050	26.226	26.226	0.000	0.000	0.000	0.000
130	A	153	ASN	0	-0.035	-0.028	13.799	-4.613	-4.613	0.000	0.000	0.000	0.000
131	A	154	ILE	0	0.020	0.009	12.116	-4.406	-4.406	0.000	0.000	0.000	0.000
132	A	155	ALA	0	0.033	0.008	11.501	-4.034	-4.034	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.864	0.939	10.077	37.373	37.373	0.000	0.000	0.000	0.000
134	A	157	GLN	0	0.041	0.018	7.479	-13.084	-13.084	0.000	0.000	0.000	0.000
135	A	158	LEU	0	-0.001	0.008	6.493	-9.886	-9.886	0.000	0.000	0.000	0.000
136	A	159	SER	0	-0.009	-0.022	6.015	-7.289	-7.289	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.034	-0.024	5.439	4.599	4.599	0.000	0.000	0.000	0.000
142	A	165	ASN	0	-0.009	-0.014	7.929	9.211	9.211	0.000	0.000	0.000	0.000
143	A	166	LYS	1	0.935	0.981	8.178	51.631	51.631	0.000	0.000	0.000	0.000
144	A	167	GLU	-1	-0.907	-0.953	9.749	-33.881	-33.881	0.000	0.000	0.000	0.000
145	A	168	PHE	0	-0.039	-0.010	12.827	3.117	3.117	0.000	0.000	0.000	0.000
146	A	169	TYR	0	-0.024	-0.040	8.037	3.828	3.828	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.872	-0.952	12.622	-40.006	-40.006	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.833	0.916	15.003	30.139	30.139	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.006	-0.009	16.022	3.189	3.189	0.000	0.000	0.000	0.000
150	A	173	LEU	0	-0.001	-0.002	15.334	1.249	1.249	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.863	0.945	17.930	25.646	25.646	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.868	-0.929	20.822	-24.781	-24.781	0.000	0.000	0.000	0.000
153	A	176	TYR	0	0.005	-0.003	20.567	1.044	1.044	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.044	-0.053	20.544	0.836	0.836	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.824	-0.893	23.210	-22.725	-22.725	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.875	0.949	25.706	23.003	23.003	0.000	0.000	0.000	0.000
157	A	180	LEU	0	0.003	-0.004	23.371	0.782	0.782	0.000	0.000	0.000	0.000
158	A	181	ASP	-1	-0.820	-0.896	26.915	-20.237	-20.237	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.856	0.919	28.587	18.276	18.276	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.000	-0.001	30.537	0.592	0.592	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.783	-0.883	30.172	-19.042	-19.042	0.000	0.000	0.000	0.000
162	A	185	LYS	1	0.817	0.886	30.365	20.516	20.516	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.902	-0.935	34.499	-16.630	-16.630	0.000	0.000	0.000	0.000
164	A	187	SER	0	-0.029	-0.025	35.061	0.579	0.579	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.842	0.934	32.966	18.690	18.690	0.000	0.000	0.000	0.000
166	A	189	ASP	-1	-0.926	-0.946	38.193	-15.008	-15.008	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.828	0.921	39.731	15.907	15.907	0.000	0.000	0.000	0.000
168	A	191	PHE	0	0.062	0.014	38.479	0.375	0.375	0.000	0.000	0.000	0.000
169	A	192	ASN	0	-0.045	-0.035	43.766	0.057	0.057	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.924	0.955	46.362	12.638	12.638	0.000	0.000	0.000	0.000
171	A	194	ILE	0	0.006	0.030	45.760	0.255	0.255	0.000	0.000	0.000	0.000
172	A	195	PRO	0	0.010	-0.004	48.812	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.034	0.007	49.892	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	197	GLU	-1	-0.904	-0.960	50.254	-11.400	-11.400	0.000	0.000	0.000	0.000
175	A	198	LYS	1	0.812	0.890	50.679	12.080	12.080	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.808	0.926	44.257	13.854	13.854	0.000	0.000	0.000	0.000
177	A	200	LEU	0	-0.006	-0.007	44.188	-0.144	-0.144	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.007	0.003	38.797	0.150	0.150	0.000	0.000	0.000	0.000
179	A	202	VAL	0	-0.004	-0.008	42.573	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.021	-0.017	37.985	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.006	-0.038	38.981	0.462	0.462	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.673	-0.806	32.699	-19.081	-19.081	0.000	0.000	0.000	0.000
183	A	206	GLY	0	0.013	0.014	37.170	0.171	0.171	0.000	0.000	0.000	0.000
184	A	207	ALA	0	-0.039	-0.037	32.983	-0.339	-0.339	0.000	0.000	0.000	0.000
185	A	208	PHE	0	0.027	-0.006	33.076	-0.537	-0.537	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.816	0.913	33.604	17.870	17.870	0.000	0.000	0.000	0.000
187	A	210	TYR	0	0.003	-0.015	28.164	0.182	0.182	0.000	0.000	0.000	0.000
188	A	211	PHE	0	0.043	0.023	32.368	0.112	0.112	0.000	0.000	0.000	0.000
189	A	212	SER	0	-0.039	-0.036	34.360	0.267	0.267	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.899	0.952	33.823	18.296	18.296	0.000	0.000	0.000	0.000
191	A	214	ALA	0	-0.025	0.003	32.540	0.135	0.135	0.000	0.000	0.000	0.000
192	A	215	TYR	0	-0.034	-0.041	31.825	0.050	0.050	0.000	0.000	0.000	0.000
193	A	216	GLY	0	-0.003	0.018	37.572	0.455	0.455	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.019	-0.028	39.689	0.554	0.554	0.000	0.000	0.000	0.000
195	A	218	PRO	0	0.021	0.024	40.370	-0.409	-0.409	0.000	0.000	0.000	0.000
196	A	219	SER	0	0.005	-0.006	38.718	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	220	ALA	0	-0.039	-0.014	41.213	0.101	0.101	0.000	0.000	0.000	0.000
198	A	221	TYR	0	-0.083	-0.048	39.993	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	222	ILE	0	-0.043	-0.011	41.572	0.407	0.407	0.000	0.000	0.000	0.000
200	A	223	TRP	0	0.004	-0.006	36.186	0.480	0.480	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.775	-0.879	36.299	-17.430	-17.430	0.000	0.000	0.000	0.000
202	A	225	ILE	0	-0.060	-0.058	30.051	-0.559	-0.559	0.000	0.000	0.000	0.000
203	A	226	ASN	0	-0.027	-0.036	32.016	0.691	0.691	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.018	0.001	30.538	0.136	0.136	0.000	0.000	0.000	0.000
205	A	228	GLU	-1	-0.873	-0.921	33.711	-16.096	-16.096	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.934	-0.976	37.437	-14.240	-14.240	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.934	-0.972	39.289	-14.484	-14.484	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.006	-0.001	40.697	0.044	0.044	0.000	0.000	0.000	0.000
209	A	232	THR	0	0.014	0.007	43.532	0.436	0.436	0.000	0.000	0.000	0.000
210	A	233	PRO	0	0.009	-0.023	46.421	0.043	0.043	0.000	0.000	0.000	0.000
211	A	234	GLU	-1	-0.888	-0.935	48.657	-12.028	-12.028	0.000	0.000	0.000	0.000
212	A	235	GLN	0	0.045	0.042	41.354	0.196	0.196	0.000	0.000	0.000	0.000
213	A	236	ILE	0	0.008	0.006	46.564	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.883	0.939	48.376	11.621	11.621	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.024	-0.027	47.387	0.149	0.149	0.000	0.000	0.000	0.000
216	A	239	LEU	0	-0.028	-0.010	44.759	0.069	0.069	0.000	0.000	0.000	0.000
217	A	240	VAL	0	0.013	0.004	48.397	0.121	0.121	0.000	0.000	0.000	0.000
218	A	241	GLU	-1	-0.874	-0.937	51.755	-11.077	-11.077	0.000	0.000	0.000	0.000
219	A	242	LYS	1	0.932	0.977	45.861	13.792	13.792	0.000	0.000	0.000	0.000
220	A	243	LEU	0	0.031	0.016	47.942	0.126	0.126	0.000	0.000	0.000	0.000
221	A	244	ARG	1	0.852	0.934	51.788	11.377	11.377	0.000	0.000	0.000	0.000
222	A	245	GLN	0	-0.094	-0.033	54.389	0.378	0.378	0.000	0.000	0.000	0.000
223	A	246	THR	0	-0.080	-0.038	50.750	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.904	0.950	53.455	11.101	11.101	0.000	0.000	0.000	0.000
225	A	248	VAL	0	0.017	0.009	48.193	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	249	PRO	0	-0.041	-0.003	49.626	0.104	0.104	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.042	-0.049	47.181	0.147	0.147	0.000	0.000	0.000	0.000
228	A	251	LEU	0	-0.016	0.001	45.982	-0.174	-0.174	0.000	0.000	0.000	0.000
229	A	252	PHE	0	-0.049	-0.031	41.088	0.036	0.036	0.000	0.000	0.000	0.000
230	A	253	VAL	0	0.042	0.027	40.506	0.102	0.102	0.000	0.000	0.000	0.000
231	A	254	GLU	-1	-0.723	-0.849	35.240	-16.355	-16.355	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.050	-0.034	32.840	0.135	0.135	0.000	0.000	0.000	0.000
233	A	256	SER	0	-0.023	-0.003	31.906	-0.167	-0.167	0.000	0.000	0.000	0.000
234	A	257	VAL	0	-0.027	0.005	33.902	-0.243	-0.243	0.000	0.000	0.000	0.000
235	A	258	ASP	-1	-0.782	-0.853	36.735	-14.308	-14.308	0.000	0.000	0.000	0.000
236	A	259	ASP	-1	-0.781	-0.890	40.147	-14.032	-14.032	0.000	0.000	0.000	0.000
237	A	260	ARG	1	0.832	0.880	42.785	14.244	14.244	0.000	0.000	0.000	0.000
238	A	261	PRO	0	0.038	0.034	42.766	0.365	0.365	0.000	0.000	0.000	0.000
239	A	262	MET	0	0.044	0.032	42.881	0.416	0.416	0.000	0.000	0.000	0.000
240	A	263	LYS	1	0.821	0.886	45.484	13.859	13.859	0.000	0.000	0.000	0.000
241	A	264	THR	0	-0.033	-0.012	48.312	0.360	0.360	0.000	0.000	0.000	0.000
242	A	265	VAL	0	0.033	0.009	46.925	0.267	0.267	0.000	0.000	0.000	0.000
243	A	266	SER	0	-0.075	-0.042	48.998	0.227	0.227	0.000	0.000	0.000	0.000
244	A	267	GLN	0	-0.039	-0.020	50.791	0.262	0.262	0.000	0.000	0.000	0.000
245	A	268	ASP	-1	-0.900	-0.950	53.406	-11.423	-11.423	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.069	-0.063	51.932	0.172	0.172	0.000	0.000	0.000	0.000
247	A	270	ASN	0	-0.067	-0.027	54.788	0.222	0.222	0.000	0.000	0.000	0.000
248	A	271	ILE	0	0.013	0.034	50.421	0.053	0.053	0.000	0.000	0.000	0.000
249	A	272	PRO	0	0.001	0.029	50.951	-0.173	-0.173	0.000	0.000	0.000	0.000
250	A	273	ILE	0	0.025	0.005	44.688	-0.184	-0.184	0.000	0.000	0.000	0.000
251	A	274	TYR	0	-0.112	-0.064	44.601	0.241	0.241	0.000	0.000	0.000	0.000
252	A	275	ALA	0	-0.001	-0.015	41.559	0.000	0.000	0.000	0.000	0.000	0.000
253	A	276	GLN	0	0.008	0.022	37.508	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	277	ILE	0	-0.030	-0.013	36.980	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	278	PHE	0	-0.004	-0.005	31.687	-0.090	-0.090	0.000	0.000	0.000	0.000
256	A	279	THR	0	0.069	0.039	31.859	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	280	ASP	-1	-0.785	-0.922	28.169	-21.138	-21.138	0.000	0.000	0.000	0.000
258	A	281	SER	0	-0.001	-0.018	27.210	-0.987	-0.987	0.000	0.000	0.000	0.000
259	A	282	ILE	0	-0.042	-0.011	25.901	0.463	0.463	0.000	0.000	0.000	0.000
260	A	283	ALA	0	0.010	0.005	29.043	0.338	0.338	0.000	0.000	0.000	0.000
261	A	284	GLU	-1	-0.907	-0.958	30.236	-19.063	-19.063	0.000	0.000	0.000	0.000
262	A	285	GLN	0	-0.024	-0.030	28.279	-0.289	-0.289	0.000	0.000	0.000	0.000
263	A	286	GLY	0	-0.031	-0.013	31.004	0.481	0.481	0.000	0.000	0.000	0.000
264	A	287	LYS	1	0.866	0.943	33.568	16.952	16.952	0.000	0.000	0.000	0.000
265	A	288	GLU	-1	-0.894	-0.962	33.859	-16.423	-16.423	0.000	0.000	0.000	0.000
266	A	289	GLY	0	0.049	0.013	32.532	0.153	0.153	0.000	0.000	0.000	0.000
267	A	290	ASP	-1	-0.885	-0.922	30.011	-20.126	-20.126	0.000	0.000	0.000	0.000
268	A	291	SER	0	-0.007	-0.013	26.307	-0.759	-0.759	0.000	0.000	0.000	0.000
269	A	292	TYR	0	0.009	-0.036	24.394	0.389	0.389	0.000	0.000	0.000	0.000
270	A	293	TYR	0	-0.019	-0.015	26.494	0.757	0.757	0.000	0.000	0.000	0.000
271	A	294	SER	0	-0.015	0.001	28.459	0.498	0.498	0.000	0.000	0.000	0.000
272	A	295	MET	0	0.000	0.011	28.753	0.463	0.463	0.000	0.000	0.000	0.000
273	A	296	MET	0	0.002	0.028	28.965	0.638	0.638	0.000	0.000	0.000	0.000
274	A	297	LYS	1	0.963	0.983	31.826	17.490	17.490	0.000	0.000	0.000	0.000
275	A	298	TYR	0	-0.037	-0.017	34.369	0.601	0.601	0.000	0.000	0.000	0.000
276	A	299	ASN	0	0.021	-0.007	33.190	0.829	0.829	0.000	0.000	0.000	0.000
277	A	300	LEU	0	-0.018	-0.009	33.780	0.526	0.526	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.886	-0.939	37.656	-15.427	-15.427	0.000	0.000	0.000	0.000
279	A	302	LYS	1	0.866	0.922	39.702	15.169	15.169	0.000	0.000	0.000	0.000
280	A	303	ILE	0	0.027	0.021	38.080	0.395	0.395	0.000	0.000	0.000	0.000
281	A	304	ALA	0	-0.036	-0.012	41.900	0.361	0.361	0.000	0.000	0.000	0.000
282	A	305	GLU	-1	-0.849	-0.905	43.848	-13.835	-13.835	0.000	0.000	0.000	0.000
283	A	306	GLY	0	0.032	0.018	44.898	0.331	0.331	0.000	0.000	0.000	0.000
284	A	307	LEU	0	-0.001	0.000	43.976	0.301	0.301	0.000	0.000	0.000	0.000
285	A	308	ALA	0	-0.025	-0.018	47.453	0.271	0.271	0.000	0.000	0.000	0.000
286	A	309	LYS	0	0.068	0.074	49.515	0.525	0.525	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LYS)