FMO DATABASE

FMODB ID: VV991

Calculation Name: 1P15-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1P15

Chain ID: A

ChEMBL ID:

UniProt ID: P18052

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3413796.676386
FMO2-HF: Nuclear repulsion	3313601.984434
FMO2-HF: Total energy	-100194.691953
FMO2-MP2: Total energy	-100483.488811

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:542:MET)

Summations of interaction energy for fragment #1(A:542:MET)

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.
-79.623	-78.283	-0.011	-0.524	-0.803	0.001

Interaction energy analysis for fragmet #1(A:542:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.913

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	544	THR	0	0.060	0.002	3.870	-4.770	-3.540	-0.010	-0.512	-0.707	0.001
5	A	546	ASN	0	-0.067	-0.035	4.389	-0.226	-0.116	-0.001	-0.012	-0.096	0.000
4	A	545	GLY	0	0.045	0.013	6.123	3.769	3.769	0.000	0.000	0.000	0.000
6	A	547	LEU	0	0.033	0.033	5.385	-0.437	-0.437	0.000	0.000	0.000	0.000
7	A	548	PRO	0	0.029	0.007	7.718	2.875	2.875	0.000	0.000	0.000	0.000
8	A	549	ALA	0	0.000	0.000	11.176	1.874	1.874	0.000	0.000	0.000	0.000
9	A	550	ASN	0	0.005	-0.012	9.066	4.083	4.083	0.000	0.000	0.000	0.000
10	A	551	MET	0	-0.023	0.000	11.450	0.195	0.195	0.000	0.000	0.000	0.000
11	A	552	LYS	0	0.046	0.014	12.297	0.497	0.497	0.000	0.000	0.000	0.000
12	A	553	LYS	1	0.888	0.965	13.904	22.180	22.180	0.000	0.000	0.000	0.000
13	A	554	ASN	0	-0.029	0.006	10.597	0.342	0.342	0.000	0.000	0.000	0.000
14	A	555	ARG	1	0.843	0.918	14.847	14.359	14.359	0.000	0.000	0.000	0.000
15	A	556	VAL	0	0.003	-0.010	15.983	0.633	0.633	0.000	0.000	0.000	0.000
16	A	557	LEU	0	0.006	-0.005	10.929	-1.235	-1.235	0.000	0.000	0.000	0.000
17	A	558	GLN	0	-0.018	0.003	11.053	-2.150	-2.150	0.000	0.000	0.000	0.000
18	A	559	ILE	0	-0.074	-0.022	11.522	-1.013	-1.013	0.000	0.000	0.000	0.000
19	A	560	ILE	0	0.044	0.050	8.054	0.000	0.000	0.000	0.000	0.000	0.000
20	A	561	PRO	0	0.002	0.027	9.881	-0.520	-0.520	0.000	0.000	0.000	0.000
21	A	562	TYR	0	-0.030	-0.021	6.440	-6.060	-6.060	0.000	0.000	0.000	0.000
22	A	563	GLU	-1	-0.781	-0.883	4.801	-38.790	-38.790	0.000	0.000	0.000	0.000
23	A	564	PHE	0	-0.079	-0.019	7.030	1.755	1.755	0.000	0.000	0.000	0.000
24	A	565	ASN	0	-0.014	-0.019	9.704	0.202	0.202	0.000	0.000	0.000	0.000
25	A	566	ARG	1	0.817	0.904	8.912	30.591	30.591	0.000	0.000	0.000	0.000
26	A	567	VAL	0	-0.010	0.004	11.899	0.593	0.593	0.000	0.000	0.000	0.000
27	A	568	ILE	0	-0.033	-0.004	11.992	-0.820	-0.820	0.000	0.000	0.000	0.000
28	A	569	ILE	0	-0.021	-0.005	15.548	1.343	1.343	0.000	0.000	0.000	0.000
29	A	570	PRO	0	0.045	0.028	17.652	-0.875	-0.875	0.000	0.000	0.000	0.000
30	A	571	VAL	0	0.016	0.016	16.607	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	572	LYS	1	0.909	0.941	19.277	13.763	13.763	0.000	0.000	0.000	0.000
32	A	573	ARG	1	0.920	0.959	21.810	11.166	11.166	0.000	0.000	0.000	0.000
33	A	574	GLY	0	-0.023	-0.008	22.408	0.589	0.589	0.000	0.000	0.000	0.000
34	A	575	GLU	-1	-0.860	-0.929	17.321	-16.027	-16.027	0.000	0.000	0.000	0.000
35	A	576	GLU	-1	-0.928	-0.973	14.791	-20.256	-20.256	0.000	0.000	0.000	0.000
36	A	577	ASN	0	-0.027	-0.025	11.188	-1.102	-1.102	0.000	0.000	0.000	0.000
37	A	578	THR	0	-0.047	-0.019	13.667	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	579	ASP	-1	-0.773	-0.878	12.630	-23.841	-23.841	0.000	0.000	0.000	0.000
39	A	580	TYR	0	-0.050	-0.041	10.208	-1.441	-1.441	0.000	0.000	0.000	0.000
40	A	581	VAL	0	0.050	0.019	13.613	1.083	1.083	0.000	0.000	0.000	0.000
41	A	582	ASN	0	-0.035	-0.026	13.400	-1.109	-1.109	0.000	0.000	0.000	0.000
42	A	583	ALA	0	0.042	0.003	14.253	1.348	1.348	0.000	0.000	0.000	0.000
43	A	584	SER	0	-0.033	-0.031	12.385	-1.587	-1.587	0.000	0.000	0.000	0.000
44	A	585	PHE	0	0.032	0.028	14.492	1.156	1.156	0.000	0.000	0.000	0.000
45	A	586	ILE	0	-0.072	-0.034	15.856	-0.891	-0.891	0.000	0.000	0.000	0.000
46	A	587	ASP	-1	-0.774	-0.882	18.459	-14.180	-14.180	0.000	0.000	0.000	0.000
47	A	588	GLY	0	0.037	0.016	20.729	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	589	TYR	0	-0.111	-0.094	24.267	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	590	ARG	1	0.886	0.943	26.855	9.657	9.657	0.000	0.000	0.000	0.000
50	A	591	GLN	0	0.029	0.021	25.995	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	592	LYS	1	0.826	0.912	18.196	14.760	14.760	0.000	0.000	0.000	0.000
52	A	593	ASP	-1	-0.890	-0.959	18.291	-15.346	-15.346	0.000	0.000	0.000	0.000
53	A	594	SER	0	-0.007	0.004	20.707	0.245	0.245	0.000	0.000	0.000	0.000
54	A	595	TYR	0	-0.034	-0.041	21.467	0.651	0.651	0.000	0.000	0.000	0.000
55	A	596	ILE	0	0.004	0.007	18.519	-0.774	-0.774	0.000	0.000	0.000	0.000
56	A	597	ALA	0	-0.006	0.007	17.367	0.607	0.607	0.000	0.000	0.000	0.000
57	A	598	SER	0	-0.006	-0.040	17.052	-1.538	-1.538	0.000	0.000	0.000	0.000
58	A	599	GLN	0	-0.055	-0.023	16.929	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	600	GLY	0	0.084	0.024	19.597	0.205	0.205	0.000	0.000	0.000	0.000
60	A	601	PRO	0	-0.075	-0.059	21.598	-0.659	-0.659	0.000	0.000	0.000	0.000
61	A	602	LEU	0	0.049	0.018	19.733	0.119	0.119	0.000	0.000	0.000	0.000
62	A	603	LEU	0	-0.007	-0.012	23.810	0.228	0.228	0.000	0.000	0.000	0.000
63	A	604	HIS	0	-0.008	-0.014	22.547	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	605	THR	0	0.019	0.011	18.896	-0.448	-0.448	0.000	0.000	0.000	0.000
65	A	606	ILE	0	-0.010	0.018	21.692	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	607	GLU	-1	-0.788	-0.893	24.193	-12.139	-12.139	0.000	0.000	0.000	0.000
67	A	608	ASP	-1	-0.859	-0.918	19.089	-15.870	-15.870	0.000	0.000	0.000	0.000
68	A	609	PHE	0	0.038	0.017	21.217	-0.276	-0.276	0.000	0.000	0.000	0.000
69	A	610	TRP	0	0.008	-0.012	22.492	0.105	0.105	0.000	0.000	0.000	0.000
70	A	611	ARG	1	0.766	0.865	19.252	15.634	15.634	0.000	0.000	0.000	0.000
71	A	612	MET	0	-0.022	0.004	19.331	-0.312	-0.312	0.000	0.000	0.000	0.000
72	A	613	ILE	0	-0.003	0.001	21.640	0.183	0.183	0.000	0.000	0.000	0.000
73	A	614	TRP	0	-0.039	-0.011	24.879	0.532	0.532	0.000	0.000	0.000	0.000
74	A	615	GLU	-1	-0.864	-0.937	21.497	-13.075	-13.075	0.000	0.000	0.000	0.000
75	A	616	TRP	0	-0.081	-0.045	18.562	0.442	0.442	0.000	0.000	0.000	0.000
76	A	617	LYS	1	0.902	0.943	23.690	11.576	11.576	0.000	0.000	0.000	0.000
77	A	618	SER	0	0.015	0.004	25.059	0.478	0.478	0.000	0.000	0.000	0.000
78	A	619	CYS	0	-0.011	-0.002	27.133	0.133	0.133	0.000	0.000	0.000	0.000
79	A	620	SER	0	-0.005	0.016	29.093	0.365	0.365	0.000	0.000	0.000	0.000
80	A	621	ILE	0	0.000	0.012	26.635	-0.456	-0.456	0.000	0.000	0.000	0.000
81	A	622	VAL	0	0.003	0.004	27.124	0.412	0.412	0.000	0.000	0.000	0.000
82	A	623	MET	0	-0.005	0.025	26.674	-0.653	-0.653	0.000	0.000	0.000	0.000
83	A	624	LEU	0	-0.030	-0.022	25.601	0.417	0.417	0.000	0.000	0.000	0.000
84	A	625	THR	0	-0.005	-0.023	26.811	0.056	0.056	0.000	0.000	0.000	0.000
85	A	626	GLU	-1	-0.748	-0.853	29.645	-9.265	-9.265	0.000	0.000	0.000	0.000
86	A	627	LEU	0	-0.012	-0.001	30.363	-0.344	-0.344	0.000	0.000	0.000	0.000
87	A	628	GLU	-1	-0.880	-0.965	30.293	-10.841	-10.841	0.000	0.000	0.000	0.000
88	A	629	GLU	-1	-0.818	-0.875	30.375	-9.369	-9.369	0.000	0.000	0.000	0.000
89	A	630	ARG	1	0.865	0.894	29.131	8.923	8.923	0.000	0.000	0.000	0.000
90	A	631	GLY	0	-0.021	-0.007	27.012	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	632	GLN	0	-0.091	-0.065	25.070	-0.191	-0.191	0.000	0.000	0.000	0.000
92	A	633	GLU	-1	-0.844	-0.907	25.258	-12.694	-12.694	0.000	0.000	0.000	0.000
93	A	634	LYS	1	0.820	0.933	26.018	10.383	10.383	0.000	0.000	0.000	0.000
94	A	635	CYS	-1	-0.866	-0.834	25.844	-12.976	-12.976	0.000	0.000	0.000	0.000
95	A	636	ALA	0	0.001	-0.041	26.681	0.348	0.348	0.000	0.000	0.000	0.000
96	A	637	GLN	0	0.021	0.024	28.405	0.036	0.036	0.000	0.000	0.000	0.000
97	A	638	TYR	0	-0.081	-0.034	27.048	0.107	0.107	0.000	0.000	0.000	0.000
98	A	639	TRP	0	0.089	0.028	29.884	-0.283	-0.283	0.000	0.000	0.000	0.000
99	A	640	PRO	0	-0.011	-0.002	33.446	0.021	0.021	0.000	0.000	0.000	0.000
100	A	641	SER	0	0.009	0.006	36.800	0.075	0.075	0.000	0.000	0.000	0.000
101	A	642	ASP	-1	-0.838	-0.912	39.141	-7.458	-7.458	0.000	0.000	0.000	0.000
102	A	643	GLY	0	-0.017	-0.017	41.126	0.056	0.056	0.000	0.000	0.000	0.000
103	A	644	LEU	0	-0.081	-0.012	37.894	0.077	0.077	0.000	0.000	0.000	0.000
104	A	645	VAL	0	0.024	0.010	33.322	0.023	0.023	0.000	0.000	0.000	0.000
105	A	646	SER	0	-0.001	-0.006	33.595	0.002	0.002	0.000	0.000	0.000	0.000
106	A	647	TYR	0	-0.007	-0.019	28.219	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	648	GLY	0	0.034	0.018	28.589	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	649	ASP	-1	-0.924	-0.963	28.778	-10.520	-10.520	0.000	0.000	0.000	0.000
109	A	650	ILE	0	-0.070	-0.027	27.331	0.240	0.240	0.000	0.000	0.000	0.000
110	A	651	THR	0	0.013	0.012	30.810	0.080	0.080	0.000	0.000	0.000	0.000
111	A	652	VAL	0	0.014	-0.006	31.884	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	653	GLU	-1	-0.877	-0.944	35.077	-7.674	-7.674	0.000	0.000	0.000	0.000
113	A	654	LEU	0	0.088	0.028	38.436	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	655	LYS	1	0.796	0.867	40.834	7.624	7.624	0.000	0.000	0.000	0.000
115	A	656	LYS	0	-0.108	-0.023	37.691	0.052	0.052	0.000	0.000	0.000	0.000
116	A	657	GLU	-1	-0.803	-0.898	39.515	-8.183	-8.183	0.000	0.000	0.000	0.000
117	A	658	GLU	-1	-0.928	-0.949	41.386	-6.910	-6.910	0.000	0.000	0.000	0.000
118	A	659	GLU	-1	-0.860	-0.910	41.409	-7.859	-7.859	0.000	0.000	0.000	0.000
119	A	660	CYS	0	-0.072	-0.024	40.271	0.237	0.237	0.000	0.000	0.000	0.000
120	A	661	GLU	-1	-0.809	-0.908	40.151	-7.811	-7.811	0.000	0.000	0.000	0.000
121	A	662	SER	0	-0.003	-0.006	38.103	0.032	0.032	0.000	0.000	0.000	0.000
122	A	663	TYR	0	-0.036	-0.042	35.904	-0.342	-0.342	0.000	0.000	0.000	0.000
123	A	664	THR	0	-0.001	0.012	36.800	0.176	0.176	0.000	0.000	0.000	0.000
124	A	665	VAL	0	-0.046	-0.032	36.541	-0.367	-0.367	0.000	0.000	0.000	0.000
125	A	666	ARG	1	0.851	0.894	35.132	8.896	8.896	0.000	0.000	0.000	0.000
126	A	667	ASP	-1	-0.798	-0.887	35.845	-8.415	-8.415	0.000	0.000	0.000	0.000
127	A	668	LEU	0	0.034	0.025	32.666	0.112	0.112	0.000	0.000	0.000	0.000
128	A	669	LEU	0	-0.087	-0.036	36.389	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	670	VAL	0	0.030	0.015	31.012	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	671	THR	0	-0.025	-0.037	34.165	0.321	0.321	0.000	0.000	0.000	0.000
131	A	672	ASN	0	0.000	0.011	28.956	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	673	THR	0	0.028	0.008	32.051	0.444	0.444	0.000	0.000	0.000	0.000
133	A	674	ARG	1	0.947	0.953	31.983	9.332	9.332	0.000	0.000	0.000	0.000
134	A	675	GLU	-1	-0.993	-0.963	33.897	-8.162	-8.162	0.000	0.000	0.000	0.000
135	A	676	ASN	0	-0.009	-0.025	34.489	0.027	0.027	0.000	0.000	0.000	0.000
136	A	677	LYS	1	0.961	1.000	35.413	7.858	7.858	0.000	0.000	0.000	0.000
137	A	678	SER	0	-0.001	-0.010	32.637	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	679	ARG	1	0.712	0.827	27.970	10.859	10.859	0.000	0.000	0.000	0.000
139	A	680	GLN	0	-0.066	-0.033	34.833	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	681	ILE	0	-0.011	0.012	29.997	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	682	ARG	1	0.847	0.919	33.545	8.384	8.384	0.000	0.000	0.000	0.000
142	A	683	GLN	0	-0.027	-0.026	30.521	0.021	0.021	0.000	0.000	0.000	0.000
143	A	684	PHE	0	0.036	0.006	31.848	0.335	0.335	0.000	0.000	0.000	0.000
144	A	685	HIS	0	0.010	0.004	31.641	-0.346	-0.346	0.000	0.000	0.000	0.000
145	A	686	PHE	0	-0.031	-0.018	31.555	0.297	0.297	0.000	0.000	0.000	0.000
146	A	687	HIS	0	0.013	-0.018	33.176	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	688	GLY	0	-0.002	0.003	35.862	0.099	0.099	0.000	0.000	0.000	0.000
148	A	689	TRP	0	-0.037	-0.036	27.596	-0.223	-0.223	0.000	0.000	0.000	0.000
149	A	690	PRO	0	0.005	0.018	33.366	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	691	GLU	-1	-0.912	-0.966	32.036	-9.378	-9.378	0.000	0.000	0.000	0.000
151	A	692	VAL	0	-0.027	-0.019	31.245	-0.348	-0.348	0.000	0.000	0.000	0.000
152	A	693	GLY	0	0.010	0.013	32.180	0.255	0.255	0.000	0.000	0.000	0.000
153	A	694	ILE	0	-0.048	-0.037	29.018	-0.445	-0.445	0.000	0.000	0.000	0.000
154	A	695	PRO	0	0.003	-0.005	32.418	0.252	0.252	0.000	0.000	0.000	0.000
155	A	696	SER	0	-0.039	-0.013	35.550	0.013	0.013	0.000	0.000	0.000	0.000
156	A	697	ASP	-1	-0.890	-0.936	38.932	-7.578	-7.578	0.000	0.000	0.000	0.000
157	A	698	GLY	0	0.000	-0.011	36.204	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	699	LYS	1	0.932	0.944	36.669	7.207	7.207	0.000	0.000	0.000	0.000
159	A	700	GLY	0	0.069	0.035	37.578	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	701	MET	0	-0.068	-0.030	29.650	-0.220	-0.220	0.000	0.000	0.000	0.000
161	A	702	ILE	0	0.034	0.010	33.987	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	703	ASN	0	-0.047	-0.023	36.222	0.008	0.008	0.000	0.000	0.000	0.000
163	A	704	ILE	0	0.032	0.030	32.456	0.018	0.018	0.000	0.000	0.000	0.000
164	A	705	ILE	0	-0.017	-0.007	30.521	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	706	ALA	0	-0.025	-0.010	33.241	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	707	ALA	0	-0.008	0.001	36.246	0.066	0.066	0.000	0.000	0.000	0.000
167	A	708	VAL	0	-0.015	-0.005	29.818	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	709	GLN	0	0.018	-0.002	30.870	0.046	0.046	0.000	0.000	0.000	0.000
169	A	710	LYS	1	0.923	0.966	33.487	7.839	7.839	0.000	0.000	0.000	0.000
170	A	711	GLN	0	0.060	0.047	34.598	0.136	0.136	0.000	0.000	0.000	0.000
171	A	712	GLN	0	-0.012	-0.011	27.654	0.165	0.165	0.000	0.000	0.000	0.000
172	A	713	GLN	0	0.041	0.032	33.035	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	714	GLN	0	-0.020	-0.013	35.791	-0.163	-0.163	0.000	0.000	0.000	0.000
174	A	715	SER	0	-0.059	-0.044	32.382	-0.117	-0.117	0.000	0.000	0.000	0.000
175	A	716	GLY	0	-0.017	-0.021	33.053	-0.173	-0.173	0.000	0.000	0.000	0.000
176	A	717	ASN	0	-0.046	-0.018	29.788	-0.352	-0.352	0.000	0.000	0.000	0.000
177	A	718	HIS	1	0.870	0.944	27.598	10.173	10.173	0.000	0.000	0.000	0.000
178	A	719	PRO	0	0.088	0.057	22.874	0.286	0.286	0.000	0.000	0.000	0.000
179	A	720	ILE	0	0.009	0.035	25.049	0.147	0.147	0.000	0.000	0.000	0.000
180	A	721	THR	0	-0.002	-0.004	22.531	-0.783	-0.783	0.000	0.000	0.000	0.000
181	A	722	VAL	0	-0.033	-0.010	22.778	0.500	0.500	0.000	0.000	0.000	0.000
182	A	723	HIS	0	0.065	0.015	21.898	-0.496	-0.496	0.000	0.000	0.000	0.000
183	A	724	CYS	-1	-0.817	-0.800	22.441	-13.464	-13.464	0.000	0.000	0.000	0.000
184	A	725	SER	0	0.052	0.038	23.210	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	726	ALA	0	0.007	-0.019	18.172	-0.464	-0.464	0.000	0.000	0.000	0.000
186	A	727	GLY	0	0.070	0.005	17.709	-1.042	-1.042	0.000	0.000	0.000	0.000
187	A	728	ALA	0	0.013	-0.015	17.073	-0.560	-0.560	0.000	0.000	0.000	0.000
188	A	729	GLY	0	-0.001	0.001	18.949	0.422	0.422	0.000	0.000	0.000	0.000
189	A	730	ARG	1	0.921	0.973	22.242	11.229	11.229	0.000	0.000	0.000	0.000
190	A	731	THR	0	0.040	-0.046	20.418	0.350	0.350	0.000	0.000	0.000	0.000
191	A	732	GLY	0	0.053	0.013	21.058	0.124	0.124	0.000	0.000	0.000	0.000
192	A	733	THR	0	-0.022	-0.023	21.711	0.378	0.378	0.000	0.000	0.000	0.000
193	A	734	PHE	0	0.088	0.035	25.385	0.265	0.265	0.000	0.000	0.000	0.000
194	A	735	CYS	0	-0.031	-0.002	22.236	0.150	0.150	0.000	0.000	0.000	0.000
195	A	736	ALA	0	-0.013	-0.004	24.033	0.159	0.159	0.000	0.000	0.000	0.000
196	A	737	LEU	0	0.010	0.008	25.207	0.290	0.290	0.000	0.000	0.000	0.000
197	A	738	SER	0	0.017	0.005	27.205	0.422	0.422	0.000	0.000	0.000	0.000
198	A	739	THR	0	-0.039	-0.023	25.032	0.146	0.146	0.000	0.000	0.000	0.000
199	A	740	VAL	0	-0.048	-0.031	27.639	0.220	0.220	0.000	0.000	0.000	0.000
200	A	741	LEU	0	0.030	0.011	30.066	0.282	0.282	0.000	0.000	0.000	0.000
201	A	742	GLU	-1	-0.856	-0.925	30.724	-8.692	-8.692	0.000	0.000	0.000	0.000
202	A	743	ARG	1	0.899	0.958	24.814	11.187	11.187	0.000	0.000	0.000	0.000
203	A	744	VAL	0	0.034	0.024	32.415	0.218	0.218	0.000	0.000	0.000	0.000
204	A	745	LYS	1	0.856	0.931	35.460	8.771	8.771	0.000	0.000	0.000	0.000
205	A	746	ALA	0	-0.037	-0.009	34.361	0.154	0.154	0.000	0.000	0.000	0.000
206	A	747	GLU	-1	-0.912	-0.935	32.609	-9.251	-9.251	0.000	0.000	0.000	0.000
207	A	748	GLY	0	-0.005	0.022	36.308	0.124	0.124	0.000	0.000	0.000	0.000
208	A	749	ILE	0	-0.031	-0.007	31.813	0.037	0.037	0.000	0.000	0.000	0.000
209	A	750	LEU	0	0.057	0.016	32.365	-0.208	-0.208	0.000	0.000	0.000	0.000
210	A	751	ASP	-1	-0.873	-0.938	27.363	-10.447	-10.447	0.000	0.000	0.000	0.000
211	A	752	VAL	0	-0.008	-0.004	26.976	-0.577	-0.577	0.000	0.000	0.000	0.000
212	A	753	PHE	0	0.045	0.031	22.565	-0.399	-0.399	0.000	0.000	0.000	0.000
213	A	754	GLN	0	0.045	0.013	22.530	-0.794	-0.794	0.000	0.000	0.000	0.000
214	A	755	THR	0	-0.038	-0.015	22.391	-0.604	-0.604	0.000	0.000	0.000	0.000
215	A	756	VAL	0	0.060	0.028	21.215	-0.614	-0.614	0.000	0.000	0.000	0.000
216	A	757	LYS	1	0.865	0.931	18.585	12.371	12.371	0.000	0.000	0.000	0.000
217	A	758	SER	0	-0.003	-0.027	17.694	-0.879	-0.879	0.000	0.000	0.000	0.000
218	A	759	LEU	0	0.009	0.020	17.196	-0.788	-0.788	0.000	0.000	0.000	0.000
219	A	760	ARG	1	0.819	0.900	15.287	14.247	14.247	0.000	0.000	0.000	0.000
220	A	761	LEU	0	-0.014	-0.010	12.851	-1.418	-1.418	0.000	0.000	0.000	0.000
221	A	762	GLN	0	0.016	0.019	11.973	-1.394	-1.394	0.000	0.000	0.000	0.000
222	A	763	ARG	1	0.831	0.899	12.241	18.642	18.642	0.000	0.000	0.000	0.000
223	A	764	PRO	0	-0.021	0.002	10.332	1.128	1.128	0.000	0.000	0.000	0.000
224	A	765	HIS	0	-0.009	-0.019	12.742	0.548	0.548	0.000	0.000	0.000	0.000
225	A	766	MET	0	-0.040	0.018	16.437	0.969	0.969	0.000	0.000	0.000	0.000
226	A	767	VAL	0	-0.025	0.021	18.555	0.243	0.243	0.000	0.000	0.000	0.000
227	A	768	GLN	0	0.004	0.004	18.767	-0.862	-0.862	0.000	0.000	0.000	0.000
228	A	769	THR	0	-0.005	-0.006	21.589	0.019	0.019	0.000	0.000	0.000	0.000
229	A	770	LEU	0	0.009	-0.001	22.483	0.200	0.200	0.000	0.000	0.000	0.000
230	A	771	GLU	-1	-0.775	-0.875	26.127	-9.962	-9.962	0.000	0.000	0.000	0.000
231	A	772	GLN	0	-0.018	-0.005	24.157	-0.298	-0.298	0.000	0.000	0.000	0.000
232	A	773	TYR	0	-0.027	-0.058	25.454	-0.461	-0.461	0.000	0.000	0.000	0.000
233	A	774	GLU	-1	-0.885	-0.924	28.051	-9.168	-9.168	0.000	0.000	0.000	0.000
234	A	775	PHE	0	0.041	0.009	30.726	0.145	0.145	0.000	0.000	0.000	0.000
235	A	776	CYS	0	-0.054	-0.012	26.874	0.047	0.047	0.000	0.000	0.000	0.000
236	A	777	TYR	0	0.036	-0.003	29.002	0.179	0.179	0.000	0.000	0.000	0.000
237	A	778	LYS	1	0.815	0.917	33.105	8.300	8.300	0.000	0.000	0.000	0.000
238	A	779	VAL	0	0.004	0.007	32.995	0.218	0.218	0.000	0.000	0.000	0.000
239	A	780	VAL	0	-0.062	-0.038	31.847	0.092	0.092	0.000	0.000	0.000	0.000
240	A	781	GLN	0	-0.081	-0.034	34.962	0.056	0.056	0.000	0.000	0.000	0.000
241	A	782	GLU	-1	-0.766	-0.881	38.396	-7.801	-7.801	0.000	0.000	0.000	0.000
242	A	783	TYR	0	-0.040	-0.024	36.596	0.092	0.092	0.000	0.000	0.000	0.000
243	A	784	ILE	0	-0.044	-0.016	37.391	0.031	0.031	0.000	0.000	0.000	0.000
244	A	785	ASP	-1	-0.922	-0.960	40.711	-7.112	-7.112	0.000	0.000	0.000	0.000
245	A	786	ALA	-1	-0.998	-0.981	42.892	-7.053	-7.053	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:542:MET)