FMO DATABASE

FMODB ID: ZLM4N

Calculation Name: 1EDZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q02046

Base Structure: X-ray

Registration Date: 2025-10-05

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4902392.02992
FMO2-HF: Nuclear repulsion	4776150.853387
FMO2-HF: Total energy	-126241.176533
FMO2-MP2: Total energy	-126608.291542

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-143.065	-142.616	19.552	-11.574	-8.428	-0.147

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.686 / q_NPA : 1.829

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	5	GLY	0	0.073	0.062	3.666	-0.530	0.983	-0.002	-0.580	-0.932	-0.002
284	A	286	GLU	-1	-0.858	-0.915	1.922	-200.809	-202.005	19.555	-10.989	-7.371	-0.145
285	A	287	LYS	1	0.951	0.949	5.058	55.563	55.695	-0.001	-0.005	-0.125	0.000
4	A	6	ARG	1	0.871	0.937	5.582	68.102	68.102	0.000	0.000	0.000	0.000
5	A	7	THR	0	0.059	0.029	7.915	1.007	1.007	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.068	-0.034	10.777	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.043	0.019	14.149	1.116	1.116	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.057	0.017	17.791	0.194	0.194	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.008	0.005	20.514	0.652	0.652	0.000	0.000	0.000	0.000
10	A	12	LYS	1	1.003	1.009	13.589	38.789	38.789	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.032	-0.005	17.774	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.025	0.009	20.178	0.787	0.787	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.900	-0.965	22.075	-26.148	-26.148	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.073	-0.039	21.544	0.328	0.328	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.006	-0.011	23.581	0.585	0.585	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.030	0.025	26.841	0.961	0.961	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.042	0.009	28.369	0.689	0.689	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.825	-0.863	29.935	-19.392	-19.392	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.016	0.009	30.074	0.707	0.707	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.047	0.028	32.778	0.578	0.578	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.013	-0.022	33.875	0.904	0.904	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.060	-0.031	35.044	0.860	0.860	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.027	0.018	37.060	0.485	0.485	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.854	-0.914	39.140	-14.799	-14.799	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.859	-0.916	40.957	-13.668	-13.668	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.013	0.009	42.247	0.382	0.382	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.865	0.923	39.910	15.560	15.560	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.843	0.915	42.907	14.535	14.535	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.036	-0.030	46.376	0.311	0.311	0.000	0.000	0.000	0.000
30	A	32	HIS	1	0.830	0.935	47.306	13.379	13.379	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.006	0.001	49.628	0.063	0.063	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.005	0.001	47.121	0.110	0.110	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.025	-0.013	46.375	-0.483	-0.483	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.053	0.031	43.174	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.008	-0.007	40.845	0.283	0.283	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.029	-0.009	42.633	-0.272	-0.272	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.042	-0.021	37.619	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.030	0.010	42.037	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.013	-0.009	40.744	-0.322	-0.322	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.032	0.003	41.451	0.232	0.232	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.056	-0.019	38.592	-0.432	-0.432	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.093	0.059	41.923	0.332	0.332	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.021	-0.025	37.719	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.020	0.008	40.762	0.273	0.273	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.765	-0.873	34.246	-18.843	-18.843	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.002	-0.003	33.977	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.009	-0.004	30.618	-0.316	-0.316	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.017	0.004	32.275	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.959	0.992	34.385	16.411	16.411	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.021	-0.005	30.922	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.006	0.006	29.238	-0.465	-0.465	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.078	0.039	31.906	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.067	-0.047	34.534	0.541	0.541	0.000	0.000	0.000	0.000
54	A	56	TRP	0	-0.012	-0.027	25.373	-0.592	-0.592	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.013	0.010	32.224	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.025	0.021	33.857	0.115	0.115	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.859	0.921	34.266	16.378	16.378	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.059	-0.040	30.171	-0.259	-0.259	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.013	-0.015	32.928	0.214	0.214	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.789	-0.884	35.816	-15.624	-15.624	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.059	-0.016	32.662	0.332	0.332	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.059	-0.032	29.801	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.003	0.007	35.453	0.222	0.222	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.038	-0.046	35.742	0.294	0.294	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.862	0.932	40.235	13.515	13.515	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.010	-0.022	37.883	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.826	-0.885	41.897	-13.290	-13.290	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.041	-0.028	39.681	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.873	0.933	43.139	13.292	13.292	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.033	-0.025	43.392	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.019	-0.010	45.688	0.280	0.280	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.955	-0.969	46.643	-12.671	-12.671	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.879	-0.953	48.168	-12.465	-12.465	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.817	0.881	43.238	14.571	14.571	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.899	-0.949	48.274	-12.713	-12.713	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.025	0.026	51.371	0.133	0.133	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.054	-0.029	43.999	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.855	-0.910	48.731	-12.538	-12.538	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.915	-0.965	50.321	-11.460	-11.460	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.000	-0.006	49.097	0.070	0.070	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.019	-0.003	45.432	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.011	0.005	49.078	0.029	0.029	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.017	-0.007	51.962	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.011	0.006	48.115	0.050	0.050	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.043	-0.037	48.515	-0.350	-0.350	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.003	0.009	50.473	0.008	0.008	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.800	-0.878	51.587	-12.051	-12.051	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.905	-0.958	51.150	-12.097	-12.097	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.111	-0.066	50.838	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.075	-0.031	46.003	-0.351	-0.351	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.019	-0.017	44.526	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.007	-0.006	42.154	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.019	0.015	42.353	0.080	0.080	0.000	0.000	0.000	0.000
94	A	96	MET	0	0.006	0.041	35.008	-0.302	-0.302	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.037	0.013	39.030	0.370	0.370	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.016	-0.020	35.029	-0.715	-0.715	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.002	0.015	36.570	0.297	0.297	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.060	-0.027	35.584	-0.462	-0.462	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.007	-0.004	38.472	0.120	0.120	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.032	-0.007	42.247	0.119	0.119	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.031	-0.010	39.270	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.020	-0.019	39.927	0.021	0.021	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.046	0.013	41.757	-0.219	-0.219	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.049	0.028	43.922	0.147	0.147	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.763	-0.868	40.437	-15.496	-15.496	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.040	-0.037	38.671	-0.389	-0.389	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.065	-0.042	42.452	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.052	0.014	44.034	0.029	0.029	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.052	-0.026	38.776	0.082	0.082	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.011	-0.005	42.225	0.115	0.115	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.004	0.025	45.720	0.232	0.232	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.024	0.000	43.161	0.203	0.203	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.003	0.010	46.096	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.901	0.938	44.724	13.484	13.484	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.857	-0.928	44.206	-13.623	-13.623	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.865	0.932	44.272	12.744	12.744	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.761	-0.876	39.810	-16.303	-16.303	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.016	-0.008	37.339	-0.248	-0.248	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.863	-0.959	34.220	-18.776	-18.776	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.047	-0.011	35.186	-0.600	-0.600	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.021	-0.023	37.052	-0.219	-0.219	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.064	0.024	39.195	0.164	0.164	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.005	-0.016	40.872	-0.494	-0.494	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.025	-0.012	41.784	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.018	-0.008	37.666	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.006	-0.008	34.731	-0.405	-0.405	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.004	0.003	38.009	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.011	-0.001	39.276	0.028	0.028	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.020	0.005	31.933	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.000	-0.017	34.466	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.054	-0.032	37.257	0.184	0.184	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.084	-0.052	34.251	-0.186	-0.186	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.009	0.027	37.137	0.082	0.082	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.889	0.935	33.521	17.381	17.381	0.000	0.000	0.000	0.000
135	A	137	TYR	0	0.006	0.009	38.820	-0.358	-0.358	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.036	0.019	42.116	0.078	0.078	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.784	-0.878	44.701	-13.430	-13.430	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.960	0.979	46.516	11.939	11.939	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.908	-0.965	48.476	-12.329	-12.329	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.111	-0.048	43.357	-0.445	-0.445	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.943	0.965	43.625	12.636	12.636	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.020	-0.008	43.087	-0.361	-0.361	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.867	0.931	36.741	16.104	16.104	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.003	-0.022	39.047	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.029	-0.001	36.096	-0.471	-0.471	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.012	0.000	31.005	0.038	0.038	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.040	0.027	33.006	-0.223	-0.223	0.000	0.000	0.000	0.000
148	A	150	CYS	0	-0.038	-0.020	31.241	-0.884	-0.884	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.036	0.012	27.391	-0.598	-0.598	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.005	-0.002	26.914	-1.070	-1.070	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.011	0.012	26.582	-0.920	-0.920	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.017	-0.005	25.205	-0.731	-0.731	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.007	-0.003	21.644	-1.327	-1.327	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.027	0.021	21.614	-1.395	-1.395	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.817	0.886	22.211	22.553	22.553	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.019	-0.008	17.652	-1.076	-1.076	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.001	0.008	17.553	-2.095	-2.095	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.765	-0.866	17.867	-25.796	-25.796	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.035	-0.014	14.985	-1.387	-1.387	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.054	-0.041	12.661	-1.633	-1.633	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.795	0.895	13.580	30.840	30.840	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.026	0.025	13.529	-0.332	-0.332	0.000	0.000	0.000	0.000
163	A	165	TYR	0	0.012	0.006	15.891	0.865	0.865	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.001	0.006	16.331	-0.570	-0.570	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.008	-0.024	19.487	1.071	1.071	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.027	0.005	19.601	0.676	0.676	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.020	-0.001	21.969	0.786	0.786	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.012	-0.007	24.999	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.875	-0.930	27.411	-20.692	-20.692	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.026	0.024	28.514	0.553	0.553	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.007	0.000	27.128	0.279	0.279	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.822	0.900	22.748	22.371	22.371	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.001	-0.010	20.177	-1.578	-1.578	0.000	0.000	0.000	0.000
174	A	176	TYR	0	0.000	0.011	22.407	-0.366	-0.366	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.007	0.009	20.769	0.235	0.235	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.749	0.865	15.323	33.831	33.831	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.870	0.926	19.151	29.925	29.925	0.000	0.000	0.000	0.000
178	A	180	CYS	0	-0.054	-0.021	19.054	-2.004	-2.004	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.014	0.018	18.925	1.202	1.202	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.014	-0.007	21.155	-1.013	-1.013	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.003	-0.002	20.781	1.146	1.146	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.000	-0.027	23.951	0.820	0.820	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.840	0.932	27.496	19.359	19.359	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.027	0.010	30.746	0.608	0.608	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.746	-0.843	32.984	-17.470	-17.470	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.033	0.026	33.653	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.002	-0.009	28.403	-0.186	-0.186	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.013	0.016	28.506	-0.543	-0.543	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.821	0.868	29.321	16.962	16.962	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.006	-0.001	32.050	-0.142	-0.142	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.025	0.013	24.213	-0.199	-0.199	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.006	0.003	27.308	-0.494	-0.494	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.010	0.017	28.358	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.003	0.002	28.160	0.024	0.024	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.011	-0.025	22.805	-0.297	-0.297	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.008	0.024	26.224	-0.338	-0.338	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.035	-0.019	28.467	0.396	0.396	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.811	-0.908	25.469	-22.784	-22.784	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.005	-0.018	25.889	-0.592	-0.592	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.008	0.025	22.771	0.016	0.016	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.019	-0.008	24.171	1.285	1.285	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.030	-0.017	23.834	-1.414	-1.414	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.009	-0.020	22.020	1.633	1.633	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.028	-0.016	24.751	-0.531	-0.531	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.024	-0.006	23.840	0.564	0.564	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.852	-0.929	27.139	-18.675	-18.675	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.009	-0.009	29.690	-0.329	-0.329	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.037	0.002	31.392	0.246	0.246	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.092	0.052	32.131	-0.456	-0.456	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.013	-0.010	26.498	-0.586	-0.586	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.001	0.001	29.251	0.643	0.643	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.842	0.910	27.621	20.028	20.028	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.048	-0.017	29.066	0.777	0.777	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.000	-0.013	28.805	-0.741	-0.741	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.913	0.936	28.997	20.800	20.800	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.033	0.015	32.255	0.216	0.216	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.932	-0.959	35.397	-17.361	-17.361	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.031	-0.026	38.260	0.638	0.638	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.014	0.011	41.099	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.909	0.954	43.597	13.072	13.072	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.007	-0.010	41.425	0.201	0.201	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.001	0.024	36.880	-0.521	-0.521	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.972	0.989	37.294	16.195	16.195	0.000	0.000	0.000	0.000
224	A	226	HIS	0	-0.017	0.010	32.810	0.242	0.242	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.031	0.018	34.257	0.717	0.717	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.054	-0.034	33.635	-0.712	-0.712	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.846	-0.900	31.725	-19.370	-19.370	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.899	-0.955	32.865	-18.113	-18.113	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.058	-0.039	28.478	-0.394	-0.394	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.015	0.012	31.847	0.319	0.319	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.808	-0.919	31.613	-17.613	-17.613	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.131	-0.091	25.226	-0.607	-0.607	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.018	0.027	28.958	0.388	0.388	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.864	-0.933	23.627	-25.013	-25.013	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.834	-0.926	23.535	-23.191	-23.191	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.024	-0.009	23.899	-0.867	-0.867	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.053	0.037	21.144	-0.806	-0.806	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.916	0.972	16.702	30.775	30.775	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.844	0.905	19.651	22.102	22.102	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.031	0.003	20.796	-0.597	-0.597	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.019	0.002	16.621	-0.831	-0.831	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.095	-0.027	15.117	-1.736	-1.736	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.775	-0.858	15.937	-30.720	-30.720	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.023	-0.019	18.122	-0.203	-0.203	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.817	-0.886	13.758	-38.879	-38.879	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.014	-0.015	14.452	-2.481	-2.481	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.019	0.018	14.905	1.973	1.973	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.005	-0.011	17.672	-0.894	-0.894	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.004	-0.005	19.300	1.424	1.424	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.052	0.015	21.829	-0.181	-0.181	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.004	0.011	23.854	1.157	1.157	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.003	-0.009	26.075	-0.644	-0.644	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.023	-0.004	27.569	0.296	0.296	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.801	-0.878	26.171	-23.478	-23.478	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.045	-0.011	25.507	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.024	-0.013	21.459	-0.259	-0.259	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.975	0.981	20.235	23.876	23.876	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.002	-0.012	15.884	0.383	0.383	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.022	0.014	16.726	-1.648	-1.648	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.044	-0.006	10.338	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.928	-0.959	12.104	-41.918	-41.918	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.054	-0.034	14.191	0.561	0.561	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.054	0.038	11.219	0.342	0.342	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.842	0.922	10.535	45.995	45.995	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.814	-0.919	5.964	-62.417	-62.417	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.043	-0.015	7.119	2.312	2.312	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.012	0.032	8.088	3.390	3.390	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.043	-0.022	10.908	-3.343	-3.343	0.000	0.000	0.000	0.000
269	A	271	CYS	0	-0.007	0.013	12.383	2.494	2.494	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.002	-0.017	14.789	-0.447	-0.447	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.034	0.014	17.926	1.692	1.692	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.032	-0.026	20.698	0.112	0.112	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.017	0.032	24.192	1.167	1.167	0.000	0.000	0.000	0.000
274	A	276	CYS	0	-0.050	-0.039	25.020	-0.879	-0.879	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.017	-0.035	25.328	0.159	0.159	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.819	0.902	17.116	31.130	31.130	0.000	0.000	0.000	0.000
277	A	279	ASN	0	0.033	0.026	20.981	-1.245	-1.245	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.034	0.014	15.455	-0.293	-0.293	0.000	0.000	0.000	0.000
279	A	281	SER	0	0.031	0.017	14.177	1.477	1.477	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.853	-0.947	13.950	-36.113	-36.113	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.835	-0.893	9.934	-46.483	-46.483	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.002	0.005	8.650	-6.802	-6.802	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.878	0.923	7.629	57.899	57.899	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.025	0.036	6.175	-0.754	-0.754	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.050	-0.038	6.493	-9.412	-9.412	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.085	-0.050	7.183	-3.628	-3.628	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.044	0.025	10.071	2.716	2.716	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.002	-0.002	12.509	0.162	0.162	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.009	-0.015	15.406	1.226	1.226	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.017	0.024	17.932	1.572	1.572	0.000	0.000	0.000	0.000
293	A	295	THR	0	0.023	0.014	21.329	-0.377	-0.377	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.019	0.024	23.143	0.555	0.555	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.922	0.957	23.745	24.703	24.703	0.000	0.000	0.000	0.000
296	A	298	VAL	0	0.016	0.014	21.762	0.521	0.521	0.000	0.000	0.000	0.000
297	A	299	THR	0	0.008	-0.008	25.072	0.580	0.580	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.015	0.014	28.033	0.554	0.554	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.030	0.010	27.196	0.616	0.616	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.063	-0.021	27.410	0.368	0.368	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.024	0.019	30.157	0.464	0.464	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.020	0.018	32.076	0.592	0.592	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.812	0.864	29.327	20.733	20.733	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.022	-0.008	33.778	0.268	0.268	0.000	0.000	0.000	0.000
305	A	307	MET	0	0.000	0.031	35.648	0.361	0.361	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.013	-0.002	35.254	0.413	0.413	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.819	0.902	36.365	16.455	16.455	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.005	0.014	38.616	0.336	0.336	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.043	0.025	41.613	0.360	0.360	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.885	0.944	37.433	16.205	16.205	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.021	-0.021	41.231	0.163	0.163	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.045	0.039	44.414	0.267	0.267	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.826	-0.913	46.711	-12.519	-12.519	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.093	-0.039	44.541	0.196	0.196	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.077	-0.075	48.080	0.093	0.093	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.870	0.938	50.428	12.145	12.145	0.000	0.000	0.000	0.000
317	A	319	GLU	-2	-1.911	-1.931	52.781	-22.391	-22.391	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)