FMO DATABASE

FMODB ID: 1N82Z

Calculation Name: 2W01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W01

Chain ID: A

ChEMBL ID:

UniProt ID: P72951

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2090575.491969
FMO2-HF: Nuclear repulsion	2015177.048508
FMO2-HF: Total energy	-75398.443461
FMO2-MP2: Total energy	-75618.127947

3D Structure

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:435:MET)

Summations of interaction energy for fragment #1(A:435: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.
-7.847	-38.805	60.885	-8.125	-21.802	0.028

Interaction energy analysis for fragmet #1(A:435:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.095

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	437	GLY	0	-0.035	-0.024	2.226	-0.766	2.196	0.899	-1.607	-2.253	-0.006
4	A	438	ASP	-1	-0.845	-0.923	2.964	-5.036	-3.512	0.225	-0.357	-1.393	-0.005
5	A	439	ARG	1	0.885	0.950	4.025	1.233	1.393	0.000	0.001	-0.160	0.000
6	A	440	ARG	1	0.838	0.896	2.772	0.521	1.420	0.434	-0.334	-0.999	-0.002
7	A	441	PRO	0	0.006	0.009	8.657	0.309	0.309	0.000	0.000	0.000	0.000
8	A	442	ILE	0	-0.021	0.002	7.885	0.030	0.030	0.000	0.000	0.000	0.000
9	A	443	THR	0	0.015	-0.015	11.068	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	444	ILE	0	-0.054	-0.028	12.616	0.094	0.094	0.000	0.000	0.000	0.000
11	A	445	LEU	0	0.041	0.023	14.686	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	446	THR	0	-0.020	-0.014	16.904	0.109	0.109	0.000	0.000	0.000	0.000
13	A	447	SER	0	0.027	-0.004	19.376	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	448	ASP	-1	-0.803	-0.897	22.629	0.384	0.384	0.000	0.000	0.000	0.000
15	A	449	LEU	0	-0.009	0.007	25.211	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	450	ARG	1	0.805	0.884	27.627	-0.310	-0.310	0.000	0.000	0.000	0.000
17	A	451	GLY	0	-0.008	0.003	31.022	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	452	PHE	0	0.048	0.018	29.909	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	453	THR	0	0.009	0.000	29.453	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	454	SER	0	-0.019	-0.016	31.596	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	455	THR	0	0.003	-0.007	35.241	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	456	SER	0	-0.008	0.014	33.013	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	457	GLU	-1	-0.935	-0.970	34.494	0.218	0.218	0.000	0.000	0.000	0.000
24	A	458	GLY	0	-0.099	-0.038	36.984	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	459	LEU	0	-0.048	-0.008	35.227	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	460	ASN	0	0.016	0.011	37.761	0.010	0.010	0.000	0.000	0.000	0.000
27	A	461	PRO	0	0.049	-0.007	34.142	0.006	0.006	0.000	0.000	0.000	0.000
28	A	462	GLU	-1	-0.961	-0.981	33.168	0.173	0.173	0.000	0.000	0.000	0.000
29	A	463	GLU	-1	-0.894	-0.956	33.905	0.162	0.162	0.000	0.000	0.000	0.000
30	A	464	VAL	0	0.004	0.012	30.396	0.007	0.007	0.000	0.000	0.000	0.000
31	A	465	VAL	0	0.017	0.004	28.372	0.014	0.014	0.000	0.000	0.000	0.000
32	A	466	LYS	1	0.919	0.971	29.228	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	467	VAL	0	0.030	0.009	30.978	0.001	0.001	0.000	0.000	0.000	0.000
34	A	468	LEU	0	0.028	0.009	26.250	0.005	0.005	0.000	0.000	0.000	0.000
35	A	469	ASN	0	-0.019	-0.008	26.106	0.040	0.040	0.000	0.000	0.000	0.000
36	A	470	ILE	0	-0.062	-0.014	26.828	0.002	0.002	0.000	0.000	0.000	0.000
37	A	471	TYR	0	0.078	0.028	24.162	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	472	PHE	0	-0.009	-0.011	22.603	0.011	0.011	0.000	0.000	0.000	0.000
39	A	473	GLY	0	-0.025	-0.006	23.034	0.019	0.019	0.000	0.000	0.000	0.000
40	A	474	LYS	1	0.948	0.986	24.480	-0.191	-0.191	0.000	0.000	0.000	0.000
41	A	475	MET	0	-0.009	-0.007	22.255	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	476	ALA	0	-0.009	-0.007	19.951	0.019	0.019	0.000	0.000	0.000	0.000
43	A	477	ASP	-1	-0.925	-0.952	19.927	0.230	0.230	0.000	0.000	0.000	0.000
44	A	478	VAL	0	-0.014	-0.009	21.557	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	479	ILE	0	0.010	-0.014	16.017	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	480	THR	0	-0.053	-0.025	16.538	0.019	0.019	0.000	0.000	0.000	0.000
47	A	481	HIS	0	-0.067	-0.014	17.338	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	482	HIS	0	-0.042	-0.034	18.068	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	483	GLY	0	0.008	0.010	14.309	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	484	GLY	0	-0.037	-0.011	12.506	0.025	0.025	0.000	0.000	0.000	0.000
51	A	485	THR	0	-0.048	-0.048	8.482	-0.133	-0.133	0.000	0.000	0.000	0.000
52	A	486	ILE	0	0.015	0.003	11.638	0.081	0.081	0.000	0.000	0.000	0.000
53	A	487	ASP	-1	-0.897	-0.953	9.437	2.285	2.285	0.000	0.000	0.000	0.000
54	A	488	GLU	-1	-0.932	-0.995	11.784	1.149	1.149	0.000	0.000	0.000	0.000
55	A	489	PHE	0	0.032	0.035	14.809	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	490	MET	0	-0.055	0.017	17.706	0.048	0.048	0.000	0.000	0.000	0.000
57	A	491	GLY	0	-0.002	-0.002	20.247	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	492	ASP	-1	-0.850	-0.936	23.870	0.349	0.349	0.000	0.000	0.000	0.000
59	A	493	GLY	0	0.087	0.036	22.017	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	494	ILE	0	-0.089	-0.036	17.833	0.030	0.030	0.000	0.000	0.000	0.000
61	A	495	LEU	0	-0.024	-0.007	12.644	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	496	VAL	0	0.008	-0.013	13.740	0.077	0.077	0.000	0.000	0.000	0.000
63	A	497	LEU	0	-0.059	-0.032	7.965	0.070	0.070	0.000	0.000	0.000	0.000
64	A	498	PHE	0	0.069	0.040	11.059	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	499	GLY	0	0.102	0.040	8.434	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	500	ALA	0	-0.033	0.006	4.739	-0.254	-0.126	-0.001	-0.028	-0.100	0.000
67	A	501	PRO	0	0.032	0.020	3.276	-0.442	0.116	0.055	-0.151	-0.462	0.000
68	A	502	THR	0	-0.033	0.000	2.919	-5.034	-3.363	0.193	-0.961	-0.903	-0.011
69	A	503	SER	0	0.004	0.003	5.785	0.298	0.298	0.000	0.000	0.000	0.000
70	A	504	GLN	0	-0.043	-0.015	8.312	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	505	GLN	0	-0.022	-0.021	12.068	0.061	0.061	0.000	0.000	0.000	0.000
72	A	506	ASP	-1	-0.836	-0.913	15.250	0.026	0.026	0.000	0.000	0.000	0.000
73	A	507	ASP	-1	-0.778	-0.894	10.757	0.148	0.148	0.000	0.000	0.000	0.000
74	A	508	ALA	0	0.030	0.001	14.136	0.058	0.058	0.000	0.000	0.000	0.000
75	A	509	LEU	0	0.003	-0.006	17.024	0.017	0.017	0.000	0.000	0.000	0.000
76	A	510	ARG	1	0.777	0.893	12.142	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	511	ALA	0	-0.006	0.012	16.100	0.023	0.023	0.000	0.000	0.000	0.000
78	A	512	VAL	0	0.003	-0.004	17.882	0.011	0.011	0.000	0.000	0.000	0.000
79	A	513	ALA	0	-0.008	-0.002	21.264	0.000	0.000	0.000	0.000	0.000	0.000
80	A	514	CYS	0	0.005	0.016	19.032	0.010	0.010	0.000	0.000	0.000	0.000
81	A	515	GLY	0	0.025	0.006	21.052	0.005	0.005	0.000	0.000	0.000	0.000
82	A	516	VAL	0	-0.012	-0.009	22.914	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	517	GLU	-1	-0.837	-0.907	24.209	0.161	0.161	0.000	0.000	0.000	0.000
84	A	518	MET	0	-0.025	-0.022	21.294	0.008	0.008	0.000	0.000	0.000	0.000
85	A	519	GLN	0	0.019	-0.008	25.181	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	520	LEU	0	-0.083	-0.037	28.422	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	521	ALA	0	0.007	0.004	27.190	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	522	LEU	0	0.036	0.006	29.182	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	523	ARG	1	0.881	0.938	30.724	-0.145	-0.145	0.000	0.000	0.000	0.000
90	A	524	GLU	-1	-0.895	-0.942	31.846	0.137	0.137	0.000	0.000	0.000	0.000
91	A	525	VAL	0	0.009	0.013	29.358	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	526	ASN	0	0.013	0.014	32.785	0.002	0.002	0.000	0.000	0.000	0.000
93	A	527	GLN	0	-0.015	-0.003	35.563	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	528	GLN	0	-0.035	-0.021	33.201	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	529	VAL	0	-0.001	-0.002	33.559	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	530	THR	0	0.003	0.001	36.615	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	531	GLY	0	-0.042	-0.008	40.097	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	532	LEU	0	-0.089	-0.051	35.898	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	533	GLY	0	-0.025	-0.003	40.228	0.000	0.000	0.000	0.000	0.000	0.000
100	A	534	LEU	0	-0.028	0.001	37.530	0.000	0.000	0.000	0.000	0.000	0.000
101	A	535	GLN	0	-0.027	-0.022	39.405	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	536	PRO	0	-0.034	-0.016	36.611	0.008	0.008	0.000	0.000	0.000	0.000
103	A	537	LEU	0	0.007	-0.001	30.280	0.004	0.004	0.000	0.000	0.000	0.000
104	A	538	GLU	-1	-0.892	-0.952	32.604	0.175	0.175	0.000	0.000	0.000	0.000
105	A	539	MET	0	-0.033	-0.014	24.466	0.012	0.012	0.000	0.000	0.000	0.000
106	A	540	GLY	0	-0.012	0.000	27.674	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	541	ILE	0	0.023	-0.001	22.008	0.034	0.034	0.000	0.000	0.000	0.000
108	A	542	GLY	0	-0.032	-0.008	22.522	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	543	ILE	0	0.017	0.007	18.292	0.050	0.050	0.000	0.000	0.000	0.000
110	A	544	ASN	0	-0.081	-0.067	17.546	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	545	THR	0	0.078	0.058	15.014	0.073	0.073	0.000	0.000	0.000	0.000
112	A	546	GLY	0	-0.025	-0.004	14.403	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	547	GLU	-1	-0.922	-0.963	10.965	0.026	0.026	0.000	0.000	0.000	0.000
114	A	548	VAL	0	-0.065	-0.025	8.579	0.020	0.020	0.000	0.000	0.000	0.000
115	A	549	VAL	0	-0.023	-0.015	6.125	-0.202	-0.202	0.000	0.000	0.000	0.000
116	A	550	VAL	0	0.037	0.019	3.091	-0.241	0.225	1.170	-0.352	-1.284	-0.002
117	A	551	GLY	0	0.017	-0.049	1.842	1.383	-6.500	22.394	-11.188	-3.323	0.014
118	A	552	ASN	0	-0.064	-0.055	1.905	3.895	-21.028	18.820	11.850	-5.747	0.016
119	A	553	ILE	0	0.020	0.028	3.606	-1.797	-1.875	0.074	0.268	-0.263	0.004
120	A	554	GLY	0	0.010	0.000	7.361	-0.413	-0.413	0.000	0.000	0.000	0.000
121	A	555	SER	0	-0.041	-0.017	10.228	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	556	GLU	-1	-0.852	-0.942	10.833	0.526	0.526	0.000	0.000	0.000	0.000
123	A	557	LYS	1	0.857	0.932	12.091	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	558	ARG	1	0.970	0.976	12.444	-0.868	-0.868	0.000	0.000	0.000	0.000
125	A	559	THR	0	-0.003	0.020	6.661	0.351	0.351	0.000	0.000	0.000	0.000
126	A	560	LYS	1	0.882	0.943	7.595	-1.937	-1.937	0.000	0.000	0.000	0.000
127	A	561	TYR	0	-0.024	-0.020	2.122	-2.392	-8.834	16.622	-5.266	-4.915	0.020
128	A	562	GLY	0	0.053	0.028	5.668	-0.709	-0.709	0.000	0.000	0.000	0.000
129	A	563	VAL	0	0.036	0.007	6.270	0.711	0.711	0.000	0.000	0.000	0.000
130	A	564	VAL	0	-0.025	-0.001	8.839	-0.386	-0.386	0.000	0.000	0.000	0.000
131	A	565	GLY	0	0.036	-0.003	10.754	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	566	ALA	0	-0.004	-0.009	13.591	0.012	0.012	0.000	0.000	0.000	0.000
133	A	567	GLN	0	0.055	0.034	14.555	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	568	VAL	0	0.078	0.049	12.363	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	569	ASN	0	-0.006	-0.010	15.491	0.000	0.000	0.000	0.000	0.000	0.000
136	A	570	LEU	0	-0.032	-0.011	18.754	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	571	THR	0	-0.005	0.000	16.674	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	572	TYR	0	0.082	-0.003	16.571	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	573	ARG	1	0.897	0.946	21.473	-0.490	-0.490	0.000	0.000	0.000	0.000
140	A	574	ILE	0	-0.029	0.039	21.849	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	575	GLU	-1	-0.862	-0.942	22.877	0.348	0.348	0.000	0.000	0.000	0.000
142	A	576	SER	0	-0.097	-0.088	24.881	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	577	TYR	0	-0.065	-0.044	27.636	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	578	THR	0	-0.025	0.046	27.372	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	579	THR	0	-0.022	-0.009	30.112	0.001	0.001	0.000	0.000	0.000	0.000
146	A	580	GLY	0	0.056	0.016	31.413	0.011	0.011	0.000	0.000	0.000	0.000
147	A	581	GLY	0	-0.017	0.001	31.247	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	582	GLN	0	-0.019	-0.015	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	583	ILE	0	0.014	0.002	24.339	0.024	0.024	0.000	0.000	0.000	0.000
150	A	584	PHE	0	-0.040	0.000	26.154	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	585	ILE	0	0.020	0.007	22.608	0.038	0.038	0.000	0.000	0.000	0.000
152	A	586	SER	0	0.025	0.003	20.824	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	587	SER	0	0.048	0.013	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	588	THR	0	0.001	-0.016	19.106	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	589	THR	0	0.024	0.027	18.922	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	590	LEU	0	0.016	0.016	20.392	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	591	GLU	-1	-0.981	-0.985	22.415	0.054	0.054	0.000	0.000	0.000	0.000
158	A	592	ALA	0	-0.083	-0.032	17.754	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	593	ALA	0	-0.016	-0.003	19.769	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	594	GLY	0	0.011	0.008	21.041	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	595	ASP	-1	-0.937	-0.984	24.388	0.039	0.039	0.000	0.000	0.000	0.000
162	A	596	ARG	1	0.918	0.981	23.416	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	597	VAL	0	0.008	0.013	23.603	0.011	0.011	0.000	0.000	0.000	0.000
164	A	598	HIS	0	-0.030	-0.011	26.687	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	599	VAL	0	0.011	-0.005	28.610	0.014	0.014	0.000	0.000	0.000	0.000
166	A	600	ASN	0	0.004	0.008	31.278	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	601	GLY	0	-0.015	-0.013	32.949	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	602	ASN	0	-0.048	-0.016	31.841	0.012	0.012	0.000	0.000	0.000	0.000
169	A	603	ARG	1	0.982	0.994	31.709	-0.174	-0.174	0.000	0.000	0.000	0.000
170	A	604	THR	0	-0.024	-0.004	31.370	0.010	0.010	0.000	0.000	0.000	0.000
171	A	605	VAL	0	0.004	0.010	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	606	GLN	0	0.008	-0.009	29.536	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	607	PRO	0	-0.009	0.023	26.233	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	608	LYS	1	0.982	0.964	28.541	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	609	GLY	0	0.007	0.008	27.089	0.021	0.021	0.000	0.000	0.000	0.000
176	A	610	VAL	0	-0.039	-0.001	24.716	0.013	0.013	0.000	0.000	0.000	0.000
177	A	611	LYS	1	0.872	0.959	24.255	-0.211	-0.211	0.000	0.000	0.000	0.000
178	A	612	ASP	-1	-0.836	-0.929	28.008	0.114	0.114	0.000	0.000	0.000	0.000
179	A	613	PRO	0	0.001	-0.020	28.575	0.019	0.019	0.000	0.000	0.000	0.000
180	A	614	VAL	0	-0.045	-0.021	24.894	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	615	VAL	0	0.021	0.011	28.178	0.001	0.001	0.000	0.000	0.000	0.000
182	A	616	ILE	0	-0.073	-0.041	25.957	0.013	0.013	0.000	0.000	0.000	0.000
183	A	617	TRP	0	-0.020	-0.035	26.657	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	618	ASP	-1	-0.818	-0.913	27.880	0.179	0.179	0.000	0.000	0.000	0.000
185	A	619	VAL	0	-0.014	-0.005	25.414	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	620	ALA	0	-0.004	0.010	28.872	0.004	0.004	0.000	0.000	0.000	0.000
187	A	621	GLY	0	0.038	-0.011	29.026	0.001	0.001	0.000	0.000	0.000	0.000
188	A	622	VAL	0	-0.072	-0.019	24.244	0.002	0.002	0.000	0.000	0.000	0.000
189	A	623	GLY	0	0.070	0.043	27.531	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	624	GLU	-1	-0.867	-0.929	27.853	0.029	0.029	0.000	0.000	0.000	0.000
191	A	625	PRO	0	-0.073	-0.054	24.606	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	626	TYR	0	-0.011	-0.026	20.316	0.000	0.000	0.000	0.000	0.000	0.000
193	A	627	ASN	0	-0.045	-0.029	26.912	0.005	0.005	0.000	0.000	0.000	0.000
194	A	628	LEU	0	-0.015	0.017	25.517	0.003	0.003	0.000	0.000	0.000	0.000
195	A	629	SER	0	0.029	-0.012	29.485	0.003	0.003	0.000	0.000	0.000	0.000
196	A	630	LEU	0	-0.002	0.004	29.293	0.003	0.003	0.000	0.000	0.000	0.000
197	A	631	ALA	0	-0.009	0.005	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	632	VAL	0	-0.034	-0.019	35.819	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	633	GLU	-1	-0.890	-0.945	36.209	0.059	0.059	0.000	0.000	0.000	0.000
200	A	634	GLU	-1	-1.013	-0.999	39.110	0.065	0.065	0.000	0.000	0.000	0.000
201	A	635	GLN	0	-0.048	-0.017	40.653	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:435:MET)