FMO DATABASE

FMODB ID: V5361

Calculation Name: 3E20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: A

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2099551.131914
FMO2-HF: Nuclear repulsion	2022244.856252
FMO2-HF: Total energy	-77306.275663
FMO2-MP2: Total energy	-77528.33676

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:467:ALA)

Summations of interaction energy for fragment #1(A:467:ALA)

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.
0.191	1.987	0.035	-0.651	-1.18	0.003

Interaction energy analysis for fragmet #1(A:467:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.026

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	469	PHE	0	-0.005	-0.018	3.811	-0.509	0.594	-0.016	-0.472	-0.615	0.003
4	A	470	ILE	0	0.023	0.009	6.011	0.395	0.395	0.000	0.000	0.000	0.000
5	A	471	MET	0	-0.002	0.015	8.441	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	472	PRO	0	0.005	-0.003	11.938	0.010	0.010	0.000	0.000	0.000	0.000
7	A	473	ILE	0	-0.018	-0.004	14.777	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	474	ALA	0	0.050	0.032	17.899	0.020	0.020	0.000	0.000	0.000	0.000
9	A	475	SER	0	-0.051	-0.014	20.383	0.011	0.011	0.000	0.000	0.000	0.000
10	A	476	LYS	1	0.898	0.952	22.103	0.010	0.010	0.000	0.000	0.000	0.000
11	A	477	TYR	0	-0.032	-0.003	24.425	0.007	0.007	0.000	0.000	0.000	0.000
12	A	478	LYS	1	0.900	0.945	26.749	0.033	0.033	0.000	0.000	0.000	0.000
13	A	479	ASP	-1	-0.884	-0.956	29.237	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	480	LEU	0	-0.020	0.008	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	481	GLY	0	-0.001	-0.001	27.554	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	482	THR	0	-0.079	-0.064	24.225	0.006	0.006	0.000	0.000	0.000	0.000
17	A	483	ILE	0	0.000	0.013	22.360	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	484	LEU	0	-0.022	-0.009	18.895	0.014	0.014	0.000	0.000	0.000	0.000
19	A	485	GLU	-1	-0.854	-0.940	18.980	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	486	GLY	0	0.077	0.028	16.561	0.020	0.020	0.000	0.000	0.000	0.000
21	A	487	LYS	1	0.932	0.988	13.786	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	488	ILE	0	-0.067	-0.009	8.320	0.019	0.019	0.000	0.000	0.000	0.000
23	A	489	GLU	-1	-0.890	-0.955	9.669	0.072	0.072	0.000	0.000	0.000	0.000
24	A	490	ALA	0	-0.019	-0.018	4.263	0.059	0.147	-0.001	-0.007	-0.079	0.000
25	A	491	GLY	0	0.010	0.020	3.084	-0.607	-0.422	0.048	-0.084	-0.149	0.000
26	A	492	SER	0	-0.017	-0.019	3.927	0.362	0.498	0.002	-0.015	-0.123	0.000
27	A	493	ILE	0	0.000	0.009	7.013	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	494	LYS	1	0.990	0.980	10.220	0.435	0.435	0.000	0.000	0.000	0.000
29	A	495	LYS	1	0.920	0.973	13.046	0.198	0.198	0.000	0.000	0.000	0.000
30	A	496	ASN	0	-0.051	-0.023	16.707	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	497	SER	0	0.001	-0.001	13.098	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	498	ASN	0	0.000	-0.007	14.517	0.046	0.046	0.000	0.000	0.000	0.000
33	A	499	VAL	0	-0.042	-0.009	12.255	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	500	LEU	0	-0.028	-0.030	13.238	0.034	0.034	0.000	0.000	0.000	0.000
35	A	501	VAL	0	-0.001	-0.007	14.225	0.000	0.000	0.000	0.000	0.000	0.000
36	A	502	MET	0	-0.030	0.033	13.441	0.004	0.004	0.000	0.000	0.000	0.000
37	A	503	PRO	0	0.062	-0.025	16.244	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	504	ILE	0	-0.034	-0.024	18.156	0.003	0.003	0.000	0.000	0.000	0.000
39	A	505	ASN	0	0.017	0.007	17.667	0.007	0.007	0.000	0.000	0.000	0.000
40	A	506	GLN	0	0.036	0.039	18.997	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	507	THR	0	-0.051	-0.022	17.225	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	508	LEU	0	-0.027	-0.004	17.964	0.009	0.009	0.000	0.000	0.000	0.000
43	A	509	GLU	-1	-0.863	-0.935	17.800	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	510	VAL	0	-0.003	-0.001	14.922	0.020	0.020	0.000	0.000	0.000	0.000
45	A	511	THR	0	-0.113	-0.072	17.935	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	512	ALA	0	0.036	0.011	19.324	0.008	0.008	0.000	0.000	0.000	0.000
47	A	513	ILE	0	-0.006	0.005	14.868	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	514	TYR	0	0.007	0.009	18.234	0.006	0.006	0.000	0.000	0.000	0.000
49	A	515	ASP	-1	-0.776	-0.882	18.770	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	516	GLU	-1	-0.925	-0.996	19.774	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	517	ALA	0	-0.082	-0.029	22.052	0.010	0.010	0.000	0.000	0.000	0.000
52	A	518	ASP	-1	-0.886	-0.919	23.597	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	519	GLU	-1	-0.930	-0.957	23.222	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	520	GLU	-1	-0.978	-1.001	20.929	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	521	ILE	0	-0.019	-0.003	15.789	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	522	SER	0	-0.050	-0.036	16.858	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	523	SER	0	-0.055	-0.052	11.919	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	524	SER	0	0.038	0.051	12.078	0.040	0.040	0.000	0.000	0.000	0.000
59	A	525	ILE	0	-0.016	-0.013	8.406	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	526	CYS	0	0.005	-0.024	6.665	0.058	0.058	0.000	0.000	0.000	0.000
61	A	527	GLY	0	-0.072	-0.042	8.728	0.029	0.029	0.000	0.000	0.000	0.000
62	A	528	ASP	-1	-0.827	-0.904	11.769	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	529	GLN	0	-0.009	-0.008	13.778	0.003	0.003	0.000	0.000	0.000	0.000
64	A	530	VAL	0	-0.019	-0.008	14.341	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	531	ARG	1	0.848	0.905	17.092	0.101	0.101	0.000	0.000	0.000	0.000
66	A	532	LEU	0	-0.038	-0.026	14.291	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	533	ARG	1	1.019	1.018	18.746	0.114	0.114	0.000	0.000	0.000	0.000
68	A	534	VAL	0	-0.049	-0.026	18.743	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	535	ARG	1	0.913	0.956	21.230	0.120	0.120	0.000	0.000	0.000	0.000
70	A	536	GLY	0	0.014	-0.007	22.481	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	537	ASP	-1	-0.874	-0.928	24.742	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	538	ASP	-1	-0.793	-0.901	23.757	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	539	SER	0	-0.113	-0.049	25.004	0.007	0.007	0.000	0.000	0.000	0.000
74	A	540	ASP	-1	-0.841	-0.924	25.082	0.016	0.016	0.000	0.000	0.000	0.000
75	A	541	VAL	0	-0.093	-0.048	20.793	0.009	0.009	0.000	0.000	0.000	0.000
76	A	542	GLN	0	0.005	-0.005	22.401	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	543	THR	0	-0.073	-0.033	21.504	0.003	0.003	0.000	0.000	0.000	0.000
78	A	544	GLY	0	0.051	0.009	20.025	0.008	0.008	0.000	0.000	0.000	0.000
79	A	545	TYR	0	-0.032	-0.016	18.129	0.025	0.025	0.000	0.000	0.000	0.000
80	A	546	VAL	0	-0.025	-0.027	11.799	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	547	LEU	0	-0.003	0.025	13.341	0.002	0.002	0.000	0.000	0.000	0.000
82	A	548	THR	0	0.006	0.013	8.360	0.024	0.024	0.000	0.000	0.000	0.000
83	A	549	SER	0	0.024	0.014	7.573	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	550	THR	0	0.004	-0.010	9.535	0.119	0.119	0.000	0.000	0.000	0.000
85	A	551	LYS	1	0.885	0.950	7.954	0.313	0.313	0.000	0.000	0.000	0.000
86	A	552	ASN	0	-0.004	-0.011	5.996	-0.313	-0.313	0.000	0.000	0.000	0.000
87	A	553	PRO	0	0.022	0.020	7.688	0.069	0.069	0.000	0.000	0.000	0.000
88	A	554	VAL	0	0.013	-0.007	9.207	0.173	0.173	0.000	0.000	0.000	0.000
89	A	555	HIS	0	-0.053	-0.037	9.985	-0.199	-0.199	0.000	0.000	0.000	0.000
90	A	556	ALA	0	0.009	-0.009	12.812	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	557	THR	0	-0.020	-0.003	16.316	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	558	THR	0	0.043	0.030	19.548	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	559	ARG	1	0.940	0.997	22.302	-0.155	-0.155	0.000	0.000	0.000	0.000
94	A	560	PHE	0	0.003	-0.002	19.765	0.032	0.032	0.000	0.000	0.000	0.000
95	A	561	ILE	0	0.007	0.017	21.186	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	562	ALA	0	0.059	0.006	20.860	0.032	0.032	0.000	0.000	0.000	0.000
97	A	563	GLN	0	-0.070	-0.027	22.195	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	564	ILE	0	0.028	0.004	23.745	0.004	0.004	0.000	0.000	0.000	0.000
99	A	565	ALA	0	-0.059	-0.023	26.379	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	566	ILE	0	-0.005	0.017	28.476	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	567	LEU	0	-0.063	-0.037	29.002	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	568	GLU	-1	-0.855	-0.950	32.862	0.050	0.050	0.000	0.000	0.000	0.000
103	A	569	LEU	0	0.012	-0.018	34.131	0.000	0.000	0.000	0.000	0.000	0.000
104	A	570	PRO	0	-0.045	0.019	36.720	0.000	0.000	0.000	0.000	0.000	0.000
105	A	571	SER	0	-0.014	-0.021	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	572	ILE	0	-0.001	0.021	39.284	0.002	0.002	0.000	0.000	0.000	0.000
107	A	573	LEU	0	-0.001	0.012	32.497	0.000	0.000	0.000	0.000	0.000	0.000
108	A	574	THR	0	0.002	-0.035	36.197	0.002	0.002	0.000	0.000	0.000	0.000
109	A	575	THR	0	-0.004	-0.015	33.909	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	576	GLY	0	0.053	0.051	33.944	0.003	0.003	0.000	0.000	0.000	0.000
111	A	577	TYR	0	-0.091	-0.053	32.297	0.000	0.000	0.000	0.000	0.000	0.000
112	A	578	SER	0	0.103	0.040	32.026	0.008	0.008	0.000	0.000	0.000	0.000
113	A	579	CYS	0	-0.138	-0.057	30.075	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	580	VAL	0	0.073	0.054	27.507	0.003	0.003	0.000	0.000	0.000	0.000
115	A	581	MET	0	-0.012	-0.003	21.434	0.002	0.002	0.000	0.000	0.000	0.000
116	A	582	HIS	0	-0.026	-0.002	23.026	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	583	ILE	0	-0.009	-0.024	16.750	0.005	0.005	0.000	0.000	0.000	0.000
118	A	584	HIS	0	0.012	-0.007	14.639	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	585	THR	0	-0.046	-0.006	17.301	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	586	ALA	0	-0.004	0.008	19.023	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	587	VAL	0	-0.047	-0.043	20.789	0.006	0.006	0.000	0.000	0.000	0.000
122	A	588	GLU	-1	-0.901	-0.947	23.413	0.077	0.077	0.000	0.000	0.000	0.000
123	A	589	GLU	-1	-0.913	-0.944	25.452	0.082	0.082	0.000	0.000	0.000	0.000
124	A	590	VAL	0	-0.038	-0.028	25.238	0.010	0.010	0.000	0.000	0.000	0.000
125	A	591	SER	0	0.044	0.034	27.798	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	592	PHE	0	-0.058	-0.055	28.978	0.012	0.012	0.000	0.000	0.000	0.000
127	A	593	ALA	0	0.050	0.036	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	594	LYS	1	0.839	0.893	29.705	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	595	LEU	0	0.012	0.015	30.142	0.009	0.009	0.000	0.000	0.000	0.000
130	A	596	LEU	0	-0.012	-0.002	26.989	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	597	HIS	0	-0.072	-0.052	28.467	0.003	0.003	0.000	0.000	0.000	0.000
132	A	598	LYS	1	1.022	1.004	31.357	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	599	LEU	0	-0.041	-0.010	27.551	0.005	0.005	0.000	0.000	0.000	0.000
134	A	600	ASP	-1	-0.876	-0.935	31.841	0.073	0.073	0.000	0.000	0.000	0.000
135	A	601	LYS	1	0.939	0.960	32.499	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	602	THR	0	0.044	-0.005	30.630	0.003	0.003	0.000	0.000	0.000	0.000
137	A	603	ASN	0	0.015	0.022	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	604	ARG	1	0.958	0.989	28.652	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	605	LYS	1	1.021	1.004	25.567	-0.170	-0.170	0.000	0.000	0.000	0.000
140	A	606	SER	0	0.020	0.018	31.085	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	607	LYS	1	0.971	0.977	33.892	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	608	LYS	1	0.938	0.972	35.512	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	609	PRO	0	0.041	0.040	34.454	0.001	0.001	0.000	0.000	0.000	0.000
144	A	610	PRO	0	-0.040	-0.022	33.867	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	611	MET	0	0.006	0.008	36.817	0.001	0.001	0.000	0.000	0.000	0.000
146	A	612	PHE	0	-0.018	-0.011	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	613	ALA	0	0.010	-0.022	34.370	0.003	0.003	0.000	0.000	0.000	0.000
148	A	614	THR	0	0.036	-0.007	36.150	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	615	LYS	1	1.001	0.987	35.652	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	616	GLY	0	0.005	0.014	34.004	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	617	MET	0	-0.083	0.011	33.867	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	618	LYS	1	0.862	0.934	28.578	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	619	ILE	0	-0.016	-0.018	29.091	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	620	ILE	0	-0.022	-0.010	24.965	0.008	0.008	0.000	0.000	0.000	0.000
155	A	621	ALA	0	0.028	0.010	26.713	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	622	GLU	-1	-0.832	-0.908	25.677	0.164	0.164	0.000	0.000	0.000	0.000
157	A	623	LEU	0	-0.026	-0.009	24.359	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	624	GLU	-1	-0.900	-0.964	24.953	0.131	0.131	0.000	0.000	0.000	0.000
159	A	625	THR	0	0.000	-0.003	23.267	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	626	GLN	0	0.009	0.006	26.151	0.004	0.004	0.000	0.000	0.000	0.000
161	A	627	THR	0	0.015	0.008	24.960	0.001	0.001	0.000	0.000	0.000	0.000
162	A	628	PRO	0	-0.001	-0.005	20.684	0.008	0.008	0.000	0.000	0.000	0.000
163	A	629	VAL	0	0.079	0.041	18.332	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	630	CYS	0	-0.064	-0.030	13.793	0.026	0.026	0.000	0.000	0.000	0.000
165	A	631	MET	0	-0.034	-0.008	14.055	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	632	GLU	-1	-0.775	-0.891	9.024	1.099	1.099	0.000	0.000	0.000	0.000
167	A	633	ARG	1	0.834	0.905	11.505	-0.847	-0.847	0.000	0.000	0.000	0.000
168	A	634	PHE	0	-0.053	-0.022	12.203	0.042	0.042	0.000	0.000	0.000	0.000
169	A	635	GLU	-1	-1.030	-1.026	13.227	0.448	0.448	0.000	0.000	0.000	0.000
170	A	636	ASP	-1	-0.826	-0.874	8.520	0.987	0.987	0.000	0.000	0.000	0.000
171	A	637	TYR	0	0.044	0.005	3.921	0.027	0.311	0.002	-0.073	-0.214	0.000
172	A	638	GLN	0	0.020	-0.005	9.636	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	639	TYR	0	0.004	-0.011	12.117	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	640	MET	0	0.020	0.033	9.781	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	641	GLY	0	0.061	0.021	12.807	0.015	0.015	0.000	0.000	0.000	0.000
176	A	642	ARG	1	0.859	0.920	15.075	-0.198	-0.198	0.000	0.000	0.000	0.000
177	A	643	PHE	0	0.079	0.055	18.037	0.000	0.000	0.000	0.000	0.000	0.000
178	A	644	THR	0	-0.096	-0.038	20.881	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	645	LEU	0	0.043	0.002	24.558	0.001	0.001	0.000	0.000	0.000	0.000
180	A	646	ARG	1	0.929	0.954	27.494	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	647	ASP	-1	-0.819	-0.879	30.520	0.059	0.059	0.000	0.000	0.000	0.000
182	A	648	GLN	0	0.039	-0.026	30.101	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	649	GLY	0	-0.020	0.027	33.735	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	650	THR	0	-0.048	-0.044	34.257	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	651	THR	0	0.006	-0.001	28.532	0.002	0.002	0.000	0.000	0.000	0.000
186	A	652	VAL	0	0.024	0.029	30.916	0.000	0.000	0.000	0.000	0.000	0.000
187	A	653	ALA	0	-0.008	-0.010	28.483	0.001	0.001	0.000	0.000	0.000	0.000
188	A	654	VAL	0	0.024	0.034	24.269	0.000	0.000	0.000	0.000	0.000	0.000
189	A	655	GLY	0	-0.010	-0.018	23.101	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	656	LYS	1	0.928	0.968	18.516	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	657	VAL	0	0.033	0.055	16.085	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	658	VAL	0	-0.085	-0.041	17.019	0.033	0.033	0.000	0.000	0.000	0.000
193	A	659	LYS	1	0.932	0.948	17.524	-0.270	-0.270	0.000	0.000	0.000	0.000
194	A	660	ILE	0	0.074	0.052	14.568	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	661	LEU	0	-0.129	-0.061	17.713	0.012	0.012	0.000	0.000	0.000	0.000
196	A	662	ASP	-1	-0.861	-0.927	18.472	0.220	0.220	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:467:ALA)