FMO DATABASE

FMODB ID: YZ812

Calculation Name: 5E1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13077

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2006028.759757
FMO2-HF: Nuclear repulsion	1928188.049049
FMO2-HF: Total energy	-77840.710708
FMO2-MP2: Total energy	-78065.559105

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:224:LEU)

Summations of interaction energy for fragment #1(A:224: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.
-19.244	-12.036	8.854	-7.604	-8.458	-0.067

Interaction energy analysis for fragmet #1(A:224:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.004

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	226	ARG	1	0.952	0.992	2.966	-2.506	0.182	0.082	-1.259	-1.512	0.005
4	A	227	GLU	-1	-0.814	-0.917	2.056	-18.498	-15.141	8.700	-6.031	-6.025	-0.073
5	A	228	ARG	1	0.823	0.901	2.957	0.431	1.594	0.072	-0.314	-0.921	0.001
6	A	229	ILE	0	0.037	0.015	5.704	0.408	0.408	0.000	0.000	0.000	0.000
7	A	230	LEU	0	-0.004	-0.003	7.076	0.142	0.142	0.000	0.000	0.000	0.000
8	A	231	SER	0	-0.002	-0.016	6.966	0.214	0.214	0.000	0.000	0.000	0.000
9	A	232	LEU	0	-0.042	-0.022	9.487	0.176	0.176	0.000	0.000	0.000	0.000
10	A	233	GLU	-1	-0.906	-0.947	11.667	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	234	GLN	0	-0.066	-0.032	12.610	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	235	ARG	1	0.872	0.916	12.027	0.467	0.467	0.000	0.000	0.000	0.000
13	A	236	VAL	0	0.010	0.013	15.039	0.056	0.056	0.000	0.000	0.000	0.000
14	A	237	VAL	0	0.013	0.007	17.442	0.036	0.036	0.000	0.000	0.000	0.000
15	A	238	GLU	-1	-0.824	-0.906	15.499	-0.394	-0.394	0.000	0.000	0.000	0.000
16	A	239	LEU	0	-0.015	0.009	18.288	0.031	0.031	0.000	0.000	0.000	0.000
17	A	240	GLN	0	0.002	0.003	21.178	0.014	0.014	0.000	0.000	0.000	0.000
18	A	241	GLN	0	-0.006	0.001	22.963	0.013	0.013	0.000	0.000	0.000	0.000
19	A	242	THR	0	-0.051	-0.051	22.721	0.018	0.018	0.000	0.000	0.000	0.000
20	A	243	LEU	0	0.010	0.011	25.118	0.011	0.011	0.000	0.000	0.000	0.000
21	A	244	ALA	0	0.043	0.019	26.998	0.011	0.011	0.000	0.000	0.000	0.000
22	A	245	GLN	0	0.008	0.011	27.807	0.006	0.006	0.000	0.000	0.000	0.000
23	A	246	LYS	1	0.851	0.914	27.425	0.138	0.138	0.000	0.000	0.000	0.000
24	A	247	ASP	-1	-0.895	-0.931	31.296	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	248	GLN	0	-0.007	-0.005	33.072	0.004	0.004	0.000	0.000	0.000	0.000
26	A	249	ALA	0	-0.056	-0.030	34.105	0.005	0.005	0.000	0.000	0.000	0.000
27	A	250	LEU	0	0.026	0.016	35.445	0.004	0.004	0.000	0.000	0.000	0.000
28	A	251	GLY	0	0.076	0.039	37.288	0.004	0.004	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.913	0.949	38.199	0.080	0.080	0.000	0.000	0.000	0.000
30	A	253	LEU	0	-0.011	-0.003	39.558	0.002	0.002	0.000	0.000	0.000	0.000
31	A	254	GLU	-1	-0.832	-0.900	41.385	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	255	GLN	0	0.027	0.011	43.260	0.003	0.003	0.000	0.000	0.000	0.000
33	A	256	SER	0	-0.040	-0.033	44.240	0.001	0.001	0.000	0.000	0.000	0.000
34	A	257	LEU	0	-0.031	0.006	45.759	0.001	0.001	0.000	0.000	0.000	0.000
35	A	258	ARG	1	0.887	0.929	44.921	0.041	0.041	0.000	0.000	0.000	0.000
36	A	259	LEU	0	-0.071	-0.040	47.438	0.002	0.002	0.000	0.000	0.000	0.000
37	A	260	MET	0	-0.043	-0.016	50.317	0.000	0.000	0.000	0.000	0.000	0.000
38	A	261	GLU	-1	-0.941	-0.980	50.129	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	262	GLU	-1	-0.981	-0.999	53.418	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	263	ALA	0	-0.040	0.000	54.635	0.001	0.001	0.000	0.000	0.000	0.000
41	A	264	SER	0	-0.018	-0.022	56.526	0.001	0.001	0.000	0.000	0.000	0.000
42	A	265	PHE	0	-0.002	-0.027	55.731	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	266	ASP	-1	-0.799	-0.872	61.702	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	267	GLY	0	0.017	0.013	64.195	0.001	0.001	0.000	0.000	0.000	0.000
45	A	268	THR	0	-0.143	-0.084	65.489	0.001	0.001	0.000	0.000	0.000	0.000
46	A	269	PHE	0	0.065	0.030	57.809	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	270	LEU	0	-0.028	-0.023	62.037	0.001	0.001	0.000	0.000	0.000	0.000
48	A	271	TRP	0	0.033	0.031	55.718	0.000	0.000	0.000	0.000	0.000	0.000
49	A	272	LYS	1	0.965	0.991	59.183	0.022	0.022	0.000	0.000	0.000	0.000
50	A	273	ILE	0	-0.011	0.000	57.280	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	274	THR	0	0.055	0.020	55.728	0.001	0.001	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.008	0.005	54.377	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	276	VAL	0	0.043	0.030	57.268	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	277	THR	0	-0.001	-0.029	59.992	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	278	ARG	1	0.829	0.895	50.702	0.025	0.025	0.000	0.000	0.000	0.000
56	A	279	ARG	1	0.920	0.945	51.902	0.028	0.028	0.000	0.000	0.000	0.000
57	A	280	CYS	0	-0.034	-0.016	56.456	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	281	HIS	0	0.020	0.013	56.788	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	282	GLU	-1	-0.815	-0.883	51.586	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	283	SER	0	-0.048	-0.037	54.250	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	284	ALA	0	-0.029	-0.006	56.169	0.000	0.000	0.000	0.000	0.000	0.000
62	A	285	CYS	0	-0.044	0.010	52.648	0.000	0.000	0.000	0.000	0.000	0.000
63	A	286	GLY	0	0.022	0.000	52.342	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	287	ARG	1	0.847	0.900	49.053	0.026	0.026	0.000	0.000	0.000	0.000
65	A	288	THR	0	0.007	-0.010	49.224	0.001	0.001	0.000	0.000	0.000	0.000
66	A	289	VAL	0	0.029	0.028	51.517	0.001	0.001	0.000	0.000	0.000	0.000
67	A	290	SER	0	-0.033	-0.013	53.594	0.001	0.001	0.000	0.000	0.000	0.000
68	A	291	LEU	0	-0.020	0.002	52.848	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	292	PHE	0	0.058	-0.004	52.054	0.001	0.001	0.000	0.000	0.000	0.000
70	A	293	SER	0	-0.026	-0.017	53.538	0.000	0.000	0.000	0.000	0.000	0.000
71	A	294	PRO	0	0.055	0.027	53.026	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	295	ALA	0	-0.004	0.021	53.309	0.001	0.001	0.000	0.000	0.000	0.000
73	A	296	PHE	0	-0.029	-0.016	55.039	0.001	0.001	0.000	0.000	0.000	0.000
74	A	297	TYR	0	0.030	0.009	53.714	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	298	THR	0	-0.018	-0.020	60.480	0.001	0.001	0.000	0.000	0.000	0.000
76	A	299	ALA	0	0.040	0.023	62.639	0.001	0.001	0.000	0.000	0.000	0.000
77	A	300	LYS	1	0.929	0.969	56.324	0.036	0.036	0.000	0.000	0.000	0.000
78	A	301	TYR	0	-0.024	-0.013	57.860	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	302	GLY	0	0.024	0.020	60.812	0.000	0.000	0.000	0.000	0.000	0.000
80	A	303	TYR	0	-0.031	-0.047	59.980	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	304	LYS	1	0.864	0.940	51.233	0.049	0.049	0.000	0.000	0.000	0.000
82	A	305	LEU	0	-0.043	-0.010	57.713	0.000	0.000	0.000	0.000	0.000	0.000
83	A	306	CYS	0	-0.002	-0.003	55.345	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	307	LEU	0	0.001	0.003	57.423	0.001	0.001	0.000	0.000	0.000	0.000
85	A	308	ARG	1	0.884	0.941	54.661	0.035	0.035	0.000	0.000	0.000	0.000
86	A	309	LEU	0	0.016	0.009	57.546	0.001	0.001	0.000	0.000	0.000	0.000
87	A	310	TYR	0	-0.026	-0.015	57.294	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	311	LEU	0	0.019	-0.005	57.246	0.001	0.001	0.000	0.000	0.000	0.000
89	A	312	ASN	0	0.024	0.009	59.400	0.001	0.001	0.000	0.000	0.000	0.000
90	A	313	GLY	0	0.057	0.029	61.271	0.000	0.000	0.000	0.000	0.000	0.000
91	A	314	ASP	-1	-0.867	-0.949	59.954	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	315	GLY	0	0.048	0.026	62.109	0.001	0.001	0.000	0.000	0.000	0.000
93	A	316	THR	0	0.010	-0.012	64.137	0.000	0.000	0.000	0.000	0.000	0.000
94	A	317	GLY	0	0.042	0.033	66.192	0.001	0.001	0.000	0.000	0.000	0.000
95	A	318	LYS	1	0.779	0.902	58.584	0.028	0.028	0.000	0.000	0.000	0.000
96	A	319	ARG	1	0.932	0.966	60.880	0.024	0.024	0.000	0.000	0.000	0.000
97	A	320	THR	0	-0.015	-0.017	64.520	0.001	0.001	0.000	0.000	0.000	0.000
98	A	321	HIS	0	0.009	0.009	66.711	0.001	0.001	0.000	0.000	0.000	0.000
99	A	322	LEU	0	-0.003	0.016	63.063	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	323	SER	0	-0.061	-0.036	62.548	0.000	0.000	0.000	0.000	0.000	0.000
101	A	324	LEU	0	-0.012	0.000	62.074	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	325	PHE	0	-0.011	-0.009	60.616	0.000	0.000	0.000	0.000	0.000	0.000
103	A	326	ILE	0	0.041	0.017	61.062	0.000	0.000	0.000	0.000	0.000	0.000
104	A	327	VAL	0	-0.032	-0.029	55.558	0.000	0.000	0.000	0.000	0.000	0.000
105	A	328	ILE	0	0.009	0.015	58.548	0.000	0.000	0.000	0.000	0.000	0.000
106	A	329	MET	0	-0.020	-0.007	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	330	ARG	1	0.862	0.912	48.254	0.056	0.056	0.000	0.000	0.000	0.000
108	A	331	GLY	0	0.029	0.012	53.520	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	332	GLU	-1	-0.889	-0.950	51.034	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	333	TYR	0	0.007	-0.004	54.381	0.000	0.000	0.000	0.000	0.000	0.000
111	A	334	ASP	-1	-0.803	-0.911	57.611	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	335	ALA	0	-0.090	-0.047	58.226	0.001	0.001	0.000	0.000	0.000	0.000
113	A	336	LEU	0	-0.011	-0.001	60.134	0.001	0.001	0.000	0.000	0.000	0.000
114	A	337	LEU	0	-0.036	0.005	61.397	0.001	0.001	0.000	0.000	0.000	0.000
115	A	338	PRO	0	0.012	0.005	64.629	0.000	0.000	0.000	0.000	0.000	0.000
116	A	339	TRP	0	-0.018	0.011	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	340	PRO	0	0.016	-0.002	65.627	0.001	0.001	0.000	0.000	0.000	0.000
118	A	341	PHE	0	0.011	0.009	64.290	0.001	0.001	0.000	0.000	0.000	0.000
119	A	342	ARG	1	0.839	0.903	66.372	0.029	0.029	0.000	0.000	0.000	0.000
120	A	343	ASN	0	-0.039	-0.017	67.938	0.000	0.000	0.000	0.000	0.000	0.000
121	A	344	LYS	1	0.880	0.928	69.692	0.021	0.021	0.000	0.000	0.000	0.000
122	A	345	VAL	0	0.008	0.016	66.505	0.000	0.000	0.000	0.000	0.000	0.000
123	A	346	THR	0	-0.007	-0.018	68.955	0.001	0.001	0.000	0.000	0.000	0.000
124	A	347	PHE	0	-0.008	-0.007	64.661	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	348	MET	0	0.017	0.006	67.966	0.001	0.001	0.000	0.000	0.000	0.000
126	A	349	LEU	0	-0.008	0.010	66.469	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	350	LEU	0	-0.001	-0.005	67.892	0.001	0.001	0.000	0.000	0.000	0.000
128	A	351	ASP	-1	-0.751	-0.893	69.774	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	352	GLN	0	-0.056	-0.043	66.373	0.000	0.000	0.000	0.000	0.000	0.000
130	A	353	ASN	0	-0.074	-0.034	71.163	0.001	0.001	0.000	0.000	0.000	0.000
131	A	354	ASN	0	0.035	0.019	74.593	0.000	0.000	0.000	0.000	0.000	0.000
132	A	355	ARG	1	0.843	0.907	76.593	0.013	0.013	0.000	0.000	0.000	0.000
133	A	356	GLU	-1	-0.875	-0.928	76.868	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	357	HIS	0	0.030	0.034	72.956	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	358	ALA	0	0.009	0.023	71.790	0.000	0.000	0.000	0.000	0.000	0.000
136	A	359	ILE	0	-0.035	-0.027	71.835	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	360	ASP	-1	-0.778	-0.877	70.963	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	361	ALA	0	-0.057	-0.048	71.984	0.000	0.000	0.000	0.000	0.000	0.000
139	A	362	PHE	0	0.028	0.031	66.510	0.000	0.000	0.000	0.000	0.000	0.000
140	A	363	ARG	1	0.850	0.889	71.637	0.022	0.022	0.000	0.000	0.000	0.000
141	A	364	PRO	0	-0.005	0.012	67.990	0.000	0.000	0.000	0.000	0.000	0.000
142	A	365	ASP	-1	-0.775	-0.880	69.959	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	366	LEU	0	-0.044	-0.032	69.464	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	367	SER	0	0.019	-0.012	69.242	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	368	SER	0	-0.027	0.007	65.373	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	369	ALA	0	0.060	0.015	61.316	0.000	0.000	0.000	0.000	0.000	0.000
147	A	370	SER	0	-0.029	-0.019	61.456	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	371	PHE	0	-0.010	-0.005	61.971	0.000	0.000	0.000	0.000	0.000	0.000
149	A	372	GLN	0	0.004	0.006	62.117	0.000	0.000	0.000	0.000	0.000	0.000
150	A	373	ARG	1	0.983	1.006	56.532	0.043	0.043	0.000	0.000	0.000	0.000
151	A	374	PRO	0	0.009	0.025	55.917	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	375	GLN	0	-0.054	-0.020	54.797	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	376	SER	0	-0.010	-0.018	51.188	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	377	GLU	-1	-0.799	-0.894	48.951	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	378	THR	0	0.000	0.001	51.354	0.001	0.001	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.024	-0.004	54.279	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	380	VAL	0	-0.009	-0.010	56.966	0.000	0.000	0.000	0.000	0.000	0.000
158	A	381	ALA	0	0.016	0.007	58.173	0.001	0.001	0.000	0.000	0.000	0.000
159	A	382	SER	0	0.004	0.002	59.925	0.001	0.001	0.000	0.000	0.000	0.000
160	A	383	GLY	0	0.016	0.007	63.713	0.000	0.000	0.000	0.000	0.000	0.000
161	A	384	CYS	0	-0.037	-0.015	66.075	0.000	0.000	0.000	0.000	0.000	0.000
162	A	385	PRO	0	0.043	0.007	65.480	0.000	0.000	0.000	0.000	0.000	0.000
163	A	386	LEU	0	-0.017	0.000	66.489	0.000	0.000	0.000	0.000	0.000	0.000
164	A	387	PHE	0	-0.020	0.007	66.771	0.001	0.001	0.000	0.000	0.000	0.000
165	A	388	PHE	0	0.065	0.023	68.654	0.001	0.001	0.000	0.000	0.000	0.000
166	A	389	PRO	0	0.000	0.017	68.688	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	390	LEU	0	0.036	0.012	64.417	0.001	0.001	0.000	0.000	0.000	0.000
168	A	391	SER	0	-0.018	-0.012	68.109	0.000	0.000	0.000	0.000	0.000	0.000
169	A	392	LYS	1	0.877	0.933	70.907	0.015	0.015	0.000	0.000	0.000	0.000
170	A	393	LEU	0	0.038	0.029	64.421	0.000	0.000	0.000	0.000	0.000	0.000
171	A	394	GLN	0	0.032	0.000	65.365	0.000	0.000	0.000	0.000	0.000	0.000
172	A	395	SER	0	-0.046	-0.022	69.741	0.001	0.001	0.000	0.000	0.000	0.000
173	A	396	PRO	0	0.056	0.017	73.579	0.000	0.000	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.901	0.959	75.148	0.011	0.011	0.000	0.000	0.000	0.000
175	A	398	HIS	0	0.035	0.040	73.789	0.000	0.000	0.000	0.000	0.000	0.000
176	A	399	ALA	0	-0.025	-0.011	71.287	0.000	0.000	0.000	0.000	0.000	0.000
177	A	400	TYR	0	-0.039	-0.034	69.233	0.000	0.000	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.058	-0.022	64.692	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	402	LYS	1	0.878	0.933	66.095	0.014	0.014	0.000	0.000	0.000	0.000
180	A	403	ASP	-1	-0.844	-0.922	64.095	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	404	ASP	-1	-0.809	-0.874	59.515	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	405	THR	0	-0.042	-0.034	60.608	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	406	MET	0	0.014	0.020	61.956	0.001	0.001	0.000	0.000	0.000	0.000
184	A	407	PHE	0	0.024	-0.003	62.632	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	408	LEU	0	0.012	0.019	61.897	0.001	0.001	0.000	0.000	0.000	0.000
186	A	409	LYS	1	0.936	0.961	64.168	0.021	0.021	0.000	0.000	0.000	0.000
187	A	410	CYS	0	-0.056	-0.018	64.222	0.000	0.000	0.000	0.000	0.000	0.000
188	A	411	ILE	0	0.006	-0.009	66.209	0.000	0.000	0.000	0.000	0.000	0.000
189	A	412	VAL	0	0.000	0.013	64.793	0.000	0.000	0.000	0.000	0.000	0.000
190	A	413	GLU	-1	-0.760	-0.840	68.020	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	414	THR	0	0.062	0.047	68.017	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	415	SER	0	-0.074	-0.035	70.441	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:224:LEU)