FMO DATABASE

FMODB ID: 7YQ1K

Calculation Name: 1PG5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q55338

Base Structure: X-ray

Registration Date: 2025-10-03

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4568674.985699
FMO2-HF: Nuclear repulsion	4450579.414711
FMO2-HF: Total energy	-118095.570988
FMO2-MP2: Total energy	-118446.145306

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:LEU)

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

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.
-165.809	-150.572	15.925	-11.169	-19.99	-0.119

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.904

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	HIS	0	0.041	0.039	3.864	1.958	3.472	-0.013	-0.721	-0.780	-0.001
4	A	4	ILE	0	-0.055	-0.024	2.216	-3.947	-3.964	2.796	-0.478	-2.300	-0.003
9	A	9	ASN	0	-0.047	-0.014	3.412	2.009	2.225	0.011	-0.051	-0.175	0.000
10	A	10	PHE	0	0.015	0.021	2.437	-11.233	-9.087	3.791	-1.496	-4.441	-0.009
11	A	11	SER	0	0.007	-0.015	3.415	8.528	8.431	0.010	0.240	-0.153	0.000
14	A	14	GLU	-1	-0.777	-0.891	2.003	-105.513	-99.801	6.133	-5.580	-6.265	-0.078
15	A	15	LEU	0	-0.045	-0.015	4.566	0.552	0.730	-0.001	-0.011	-0.165	0.000
18	A	18	ILE	0	0.015	-0.007	2.428	1.487	1.616	0.977	-0.188	-0.918	0.000
292	A	292	ILE	0	-0.015	-0.010	3.297	-3.745	-3.225	0.026	-0.104	-0.442	0.000
293	A	293	LEU	0	-0.003	-0.004	4.009	-5.161	-4.939	0.001	-0.057	-0.166	0.000
295	A	295	LYS	1	0.785	0.868	2.258	43.959	44.835	1.064	-0.432	-1.507	-0.004
296	A	296	ILE	0	-0.105	-0.038	2.735	-22.748	-19.000	1.129	-2.262	-2.615	-0.024
297	A	297	TYR	0	-0.068	-0.071	4.099	1.905	1.995	0.001	-0.029	-0.063	0.000
5	A	5	ILE	0	0.023	-0.007	5.523	3.964	3.964	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.039	-0.051	7.390	2.536	2.536	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	-0.014	6.670	-3.082	-3.082	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.054	-0.062	7.016	-1.758	-1.758	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.828	0.877	5.919	19.915	19.915	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.869	-0.932	8.133	-27.326	-27.326	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.782	-0.892	6.292	-18.781	-18.781	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.881	-0.914	6.348	-32.975	-32.975	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.018	-0.001	6.726	2.188	2.188	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.054	0.036	10.250	1.650	1.650	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.028	-0.014	6.621	1.980	1.980	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.009	-0.014	9.555	1.527	1.527	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.844	-0.898	11.825	-15.180	-15.180	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.864	0.953	12.761	21.450	21.450	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.035	-0.046	9.649	1.864	1.864	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.010	-0.025	14.856	0.890	0.890	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.831	0.932	17.153	15.756	15.756	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.023	18.942	-0.473	-0.473	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.013	0.020	19.239	0.680	0.680	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.038	-0.028	20.762	-0.446	-0.446	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.888	-0.945	20.046	-14.164	-14.164	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.049	-0.014	15.811	-1.035	-1.035	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.984	0.978	14.532	18.171	18.171	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.906	0.965	14.658	13.990	13.990	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.008	0.002	9.313	0.666	0.666	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.005	10.354	-1.091	-1.091	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.004	0.000	14.139	1.183	1.183	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.021	-0.002	17.780	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.859	0.937	13.099	20.381	20.381	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.035	0.025	16.830	0.548	0.548	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.031	-0.010	11.792	-0.788	-0.788	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.025	0.003	15.056	1.190	1.190	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.064	-0.032	15.025	-1.104	-1.104	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.054	0.028	16.616	0.971	0.971	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.073	-0.051	15.359	-0.373	-0.373	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.122	0.048	18.159	0.645	0.645	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.847	-0.878	20.560	-12.658	-12.658	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.041	0.012	20.903	-0.543	-0.543	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.005	-0.032	19.061	0.137	0.137	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.061	0.031	20.151	-0.555	-0.555	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.960	0.984	19.274	11.881	11.881	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.028	-0.010	14.795	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.064	0.045	15.996	-0.884	-0.884	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.035	0.007	17.473	-0.478	-0.478	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.064	-0.005	14.812	-0.507	-0.507	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.085	0.020	9.127	-0.435	-0.435	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.063	0.037	14.108	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.889	0.948	17.293	13.985	13.985	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.004	-0.004	12.031	0.164	0.164	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.033	0.018	13.272	-0.517	-0.517	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.025	0.020	14.631	0.158	0.158	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.079	-0.068	15.513	1.135	1.135	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.012	-0.003	10.173	0.377	0.377	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.073	-0.035	14.808	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.045	0.034	16.228	0.201	0.201	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.925	-0.954	17.172	-13.435	-13.435	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.075	-0.053	17.456	-0.889	-0.889	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.014	0.023	19.060	0.814	0.814	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.018	-0.011	19.293	-0.833	-0.833	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.010	0.017	21.055	0.621	0.621	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.021	-0.029	21.719	-0.634	-0.634	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.025	0.000	23.668	0.483	0.483	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.865	-0.933	25.708	-10.023	-10.023	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.770	-0.886	24.117	-10.971	-10.971	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.050	-0.055	25.533	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.083	-0.051	27.139	0.119	0.119	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.077	-0.033	27.800	0.123	0.123	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.008	0.026	26.003	0.150	0.150	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.056	0.046	28.765	0.375	0.375	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.890	0.944	31.664	8.340	8.340	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.006	0.004	30.406	0.106	0.106	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.869	-0.930	25.720	-11.483	-11.483	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.003	-0.003	24.403	-0.506	-0.506	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.030	0.010	18.899	-0.197	-0.197	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.006	-0.010	20.458	-0.526	-0.526	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.856	-0.913	21.376	-12.192	-12.192	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.023	0.008	21.375	-0.274	-0.274	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.047	-0.024	15.800	-0.405	-0.405	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.910	0.949	18.470	12.671	12.671	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.007	0.011	20.832	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.023	-0.027	17.496	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.031	-0.032	15.389	-1.276	-1.276	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.012	0.009	18.151	-0.253	-0.253	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.049	-0.029	20.404	0.402	0.402	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.050	-0.030	16.107	-0.134	-0.134	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.735	-0.871	13.408	-19.318	-19.318	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.040	0.017	11.330	-2.608	-2.608	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.012	0.018	11.374	1.780	1.780	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.012	0.000	10.883	-1.592	-1.592	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.005	0.005	12.593	1.455	1.455	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.810	0.918	14.271	14.149	14.149	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.034	0.001	17.017	0.724	0.724	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.906	0.943	19.602	10.626	10.626	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.008	-0.013	21.173	0.478	0.478	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.826	-0.927	18.615	-13.900	-13.900	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.007	0.012	15.742	0.323	0.323	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.010	0.001	16.288	-0.590	-0.590	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.029	-0.014	12.023	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.872	0.942	12.422	18.107	18.107	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.042	0.035	13.440	-0.629	-0.629	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.037	0.009	14.450	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.044	-0.057	10.237	-0.722	-0.722	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.875	-0.930	12.248	-19.420	-19.420	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.064	-0.021	14.648	0.837	0.837	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.052	-0.014	12.695	1.237	1.237	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.865	-0.913	12.990	-21.259	-21.259	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.056	-0.004	11.798	-3.084	-3.084	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.042	-0.020	6.536	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.002	0.017	8.300	2.456	2.456	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.011	-0.015	6.399	-2.822	-2.822	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.030	-0.025	8.824	3.286	3.286	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.006	-0.012	10.454	-0.573	-0.573	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.037	-0.025	12.998	1.257	1.257	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.738	-0.846	14.505	-17.435	-17.435	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.043	0.037	16.716	0.132	0.132	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.796	0.881	20.202	11.875	11.875	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.013	0.014	13.109	0.323	0.323	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.695	-0.794	11.241	-21.517	-21.517	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.015	-0.018	12.915	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.040	0.039	7.884	0.371	0.371	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.044	0.017	6.812	0.385	0.385	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.115	-0.058	8.816	0.402	0.402	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.055	0.031	10.939	0.425	0.425	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.039	0.021	6.090	0.468	0.468	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.019	0.012	9.217	0.614	0.614	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.798	-0.857	12.165	-15.087	-15.087	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.030	0.003	9.311	0.848	0.848	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.014	-0.017	10.973	0.703	0.703	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.066	-0.057	12.758	0.954	0.954	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.034	-0.013	16.073	0.736	0.736	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.021	0.014	13.956	1.025	1.025	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.864	0.942	16.128	15.179	15.179	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.085	-0.035	17.606	0.319	0.319	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.000	-0.019	20.171	0.366	0.366	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.066	-0.022	18.719	0.061	0.061	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.011	0.002	17.505	-0.454	-0.454	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.008	0.001	12.924	0.161	0.161	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.809	-0.889	16.698	-16.171	-16.171	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.013	18.939	0.400	0.400	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.027	-0.001	19.354	0.577	0.577	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.014	-0.009	22.756	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.034	0.005	17.720	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.015	0.008	23.498	0.350	0.350	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.015	0.005	19.939	-0.260	-0.260	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.007	0.002	24.104	0.373	0.373	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.045	0.018	26.542	-0.168	-0.168	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.852	-0.934	26.242	-10.632	-10.632	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	0.010	23.503	-0.540	-0.540	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.904	0.976	23.500	9.524	9.524	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.034	-0.044	23.408	-0.214	-0.214	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.007	0.010	21.723	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.800	0.887	16.905	14.108	14.108	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.006	-0.006	15.648	-0.640	-0.640	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.052	0.027	16.059	-0.640	-0.640	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.033	-0.010	16.357	0.133	0.133	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.004	-0.036	11.818	-0.222	-0.222	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.012	12.365	-1.035	-1.035	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.029	0.016	14.460	-0.267	-0.267	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.828	0.888	11.869	17.420	17.420	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	0.008	7.676	-0.820	-0.820	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.005	-0.003	10.799	-0.504	-0.504	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.028	-0.009	11.997	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.805	0.910	7.437	26.057	26.057	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.023	-0.012	10.318	-0.392	-0.392	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.946	0.966	14.506	15.688	15.688	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.020	0.031	17.142	0.534	0.534	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.921	0.962	20.070	10.518	10.518	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.017	-0.016	23.786	0.254	0.254	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.018	0.003	20.079	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.031	-0.052	23.505	0.171	0.171	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.016	-0.011	22.584	-0.323	-0.323	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.013	0.004	26.357	0.390	0.390	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.040	0.010	28.361	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.022	0.024	30.393	0.159	0.159	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.039	0.003	32.263	-0.350	-0.350	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.045	-0.010	32.730	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.078	-0.046	28.794	-0.215	-0.215	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.929	0.972	27.803	8.565	8.565	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.048	0.026	23.319	-0.129	-0.129	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.925	0.958	22.822	11.739	11.739	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.991	0.990	23.759	9.468	9.468	0.000	0.000	0.000	0.000
192	A	192	GLU	0	-0.026	-0.045	18.636	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.019	0.001	16.915	-0.373	-0.373	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.007	-0.009	19.579	-0.438	-0.438	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.897	-0.955	21.816	-11.524	-11.524	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.769	-0.796	15.993	-16.689	-16.689	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.076	-0.019	17.093	-0.751	-0.751	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.010	-0.016	15.144	0.654	0.654	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.031	-0.033	16.204	0.352	0.352	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.008	0.000	20.908	0.200	0.200	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.047	0.018	22.610	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.903	0.959	25.288	9.033	9.033	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.902	-0.949	27.926	-10.174	-10.174	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	-0.012	29.754	0.291	0.291	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.819	-0.902	31.741	-8.354	-8.354	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.046	0.021	34.330	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.038	0.025	31.710	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.028	-0.044	33.278	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.931	-0.949	35.006	-8.149	-8.149	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.052	0.024	30.891	0.037	0.037	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.039	-0.014	30.356	-0.228	-0.228	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.006	-0.003	31.556	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.866	-0.919	30.262	-9.208	-9.208	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.027	0.006	26.456	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.808	-0.859	23.818	-10.570	-10.570	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.018	0.007	20.056	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.013	-0.008	23.279	0.164	0.164	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.036	-0.041	16.906	0.055	0.055	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.024	0.017	22.950	0.113	0.113	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.033	-0.039	22.212	-0.250	-0.250	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.912	0.960	24.857	9.735	9.735	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.037	0.036	27.674	-0.146	-0.146	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.131	-0.085	27.889	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.842	0.916	31.919	7.405	7.405	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.805	-0.906	31.991	-8.728	-8.728	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.800	0.892	27.464	9.590	9.590	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.011	0.009	32.957	-0.139	-0.139	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.004	0.011	36.182	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.819	-0.919	39.302	-6.840	-6.840	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.837	-0.910	40.212	-7.166	-7.166	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.009	-0.010	41.790	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.906	-0.947	38.942	-7.413	-7.413	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.039	-0.017	34.199	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.791	-0.895	38.520	-7.444	-7.444	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.920	0.979	40.930	6.691	6.691	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.013	0.011	35.726	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.814	0.887	35.324	7.297	7.297	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.006	0.000	35.258	-0.169	-0.169	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.002	-0.001	36.283	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.049	-0.051	31.148	-0.144	-0.144	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.048	-0.002	31.051	-0.314	-0.314	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.004	-0.004	28.387	0.111	0.111	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.005	-0.039	31.812	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.021	-0.004	34.456	-0.145	-0.145	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.897	36.360	-7.465	-7.465	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.003	0.005	31.788	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.032	0.009	32.070	-0.124	-0.124	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.049	-0.032	33.032	-0.198	-0.198	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.914	0.966	35.585	7.444	7.444	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.003	0.032	27.218	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.841	0.903	28.197	10.107	10.107	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.925	0.946	31.272	8.326	8.326	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.867	-0.939	26.843	-10.462	-10.462	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.019	26.506	-0.255	-0.255	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.028	-0.007	20.394	0.178	0.178	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.006	-0.007	24.668	-0.068	-0.068	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.000	-0.004	18.476	-0.162	-0.162	0.000	0.000	0.000	0.000
258	A	258	HIS	1	0.785	0.852	21.535	11.746	11.746	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.004	0.030	17.858	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.020	-0.005	19.627	0.504	0.504	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.033	-0.022	20.710	-0.412	-0.412	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.874	0.943	24.321	9.413	9.413	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.049	-0.021	27.056	0.164	0.164	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.017	-0.005	30.669	0.076	0.076	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.759	-0.885	27.308	-9.795	-9.795	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.013	-0.001	26.328	-0.152	-0.152	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.818	-0.910	30.976	-7.797	-7.797	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.894	0.936	31.461	8.691	8.691	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.903	0.952	34.112	7.280	7.280	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.030	0.020	30.270	0.055	0.055	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.781	-0.856	30.203	-9.460	-9.460	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.908	0.961	31.029	7.742	7.742	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.023	-0.012	31.567	0.126	0.126	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.021	-0.008	29.955	-0.107	-0.107	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.875	0.957	28.130	8.604	8.604	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.048	-0.011	26.604	-0.386	-0.386	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.955	0.974	21.795	11.106	11.106	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.025	-0.044	21.757	-0.496	-0.496	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.052	-0.027	22.029	-0.220	-0.220	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.795	-0.891	20.836	-11.692	-11.692	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.031	0.024	17.305	0.077	0.077	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.070	-0.042	17.028	-0.667	-0.667	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.081	-0.045	17.993	-0.371	-0.371	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.077	0.021	14.468	-0.193	-0.193	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.024	0.002	13.321	-1.085	-1.085	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.034	-0.015	12.623	-0.882	-0.882	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.053	0.023	12.317	-1.172	-1.172	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.048	0.039	8.304	-1.442	-1.442	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.843	0.917	7.902	17.292	17.292	0.000	0.000	0.000	0.000
290	A	290	MET	0	0.006	0.044	8.372	-0.974	-0.974	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.002	0.008	6.976	-1.191	-1.191	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.004	-0.018	6.728	-0.132	-0.132	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.045	-0.022	7.441	3.571	3.571	0.000	0.000	0.000	0.000
299	A	299	GLU	-2	-1.779	-1.849	5.657	-81.197	-81.197	0.000	0.000	0.000	0.000

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