FMO DATABASE

FMODB ID: 49ZYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2006003.467982
FMO2-HF: Nuclear repulsion	1928165.099422
FMO2-HF: Total energy	-77838.36856
FMO2-MP2: Total energy	-78063.437216

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.
-13.306	-6.767	3.491	-3.534	-6.496	-0.02

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 : 0.051 / q_NPA : 0.019

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	0.963	0.986	3.096	-3.288	-1.070	0.022	-0.971	-1.269	0.003
4	A	227	GLU	-1	-0.897	-0.947	2.445	-10.466	-7.736	3.156	-2.143	-3.743	-0.025
5	A	228	ARG	1	0.943	1.016	2.623	-0.315	1.158	0.314	-0.414	-1.373	0.002
6	A	229	ILE	0	0.025	0.006	5.310	0.170	0.288	-0.001	-0.006	-0.111	0.000
7	A	230	LEU	0	-0.002	-0.002	7.827	0.094	0.094	0.000	0.000	0.000	0.000
8	A	231	SER	0	-0.024	-0.064	7.060	0.018	0.018	0.000	0.000	0.000	0.000
9	A	232	LEU	0	-0.062	-0.039	9.467	0.126	0.126	0.000	0.000	0.000	0.000
10	A	233	GLU	-1	-0.923	-0.945	11.481	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	234	GLN	0	0.016	-0.010	12.800	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	235	ARG	1	0.978	0.990	12.528	0.389	0.389	0.000	0.000	0.000	0.000
13	A	236	VAL	0	-0.016	0.000	15.323	0.044	0.044	0.000	0.000	0.000	0.000
14	A	237	VAL	0	0.016	0.020	17.319	0.025	0.025	0.000	0.000	0.000	0.000
15	A	238	GLU	-1	-0.912	-0.964	17.014	-0.317	-0.317	0.000	0.000	0.000	0.000
16	A	239	LEU	0	-0.051	-0.039	18.024	0.024	0.024	0.000	0.000	0.000	0.000
17	A	240	GLN	0	0.009	0.005	21.210	0.005	0.005	0.000	0.000	0.000	0.000
18	A	241	GLN	0	0.008	0.012	23.034	0.004	0.004	0.000	0.000	0.000	0.000
19	A	242	THR	0	-0.046	-0.022	23.014	0.012	0.012	0.000	0.000	0.000	0.000
20	A	243	LEU	0	0.008	-0.004	25.151	0.009	0.009	0.000	0.000	0.000	0.000
21	A	244	ALA	0	0.049	0.030	27.009	0.009	0.009	0.000	0.000	0.000	0.000
22	A	245	GLN	0	-0.014	0.000	26.980	0.006	0.006	0.000	0.000	0.000	0.000
23	A	246	LYS	1	0.875	0.922	27.953	0.100	0.100	0.000	0.000	0.000	0.000
24	A	247	ASP	-1	-0.900	-0.932	31.222	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	248	GLN	0	0.015	0.006	33.054	0.000	0.000	0.000	0.000	0.000	0.000
26	A	249	ALA	0	-0.081	-0.041	34.237	0.004	0.004	0.000	0.000	0.000	0.000
27	A	250	LEU	0	0.025	0.008	35.427	0.002	0.002	0.000	0.000	0.000	0.000
28	A	251	GLY	0	0.105	0.063	37.180	0.004	0.004	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.907	0.940	38.713	0.060	0.060	0.000	0.000	0.000	0.000
30	A	253	LEU	0	-0.037	-0.008	39.354	0.001	0.001	0.000	0.000	0.000	0.000
31	A	254	GLU	-1	-0.827	-0.899	41.281	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	255	GLN	0	0.002	-0.007	43.245	0.003	0.003	0.000	0.000	0.000	0.000
33	A	256	SER	0	-0.061	-0.031	44.455	0.002	0.002	0.000	0.000	0.000	0.000
34	A	257	LEU	0	0.016	0.013	45.753	0.001	0.001	0.000	0.000	0.000	0.000
35	A	258	ARG	1	0.908	0.935	44.318	0.027	0.027	0.000	0.000	0.000	0.000
36	A	259	LEU	0	-0.060	-0.033	48.196	0.001	0.001	0.000	0.000	0.000	0.000
37	A	260	MET	0	-0.057	-0.030	50.208	0.000	0.000	0.000	0.000	0.000	0.000
38	A	261	GLU	-1	-0.973	-0.979	50.775	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	262	GLU	-1	-0.968	-0.996	53.422	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	263	ALA	0	-0.043	0.003	54.962	0.000	0.000	0.000	0.000	0.000	0.000
41	A	264	SER	0	0.005	-0.022	56.741	0.001	0.001	0.000	0.000	0.000	0.000
42	A	265	PHE	0	-0.016	-0.032	56.398	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	266	ASP	-1	-0.806	-0.894	62.114	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	267	GLY	0	0.022	0.024	64.317	0.000	0.000	0.000	0.000	0.000	0.000
45	A	268	THR	0	-0.100	-0.048	65.563	0.001	0.001	0.000	0.000	0.000	0.000
46	A	269	PHE	0	0.023	0.029	57.743	0.000	0.000	0.000	0.000	0.000	0.000
47	A	270	LEU	0	-0.030	-0.025	62.351	0.001	0.001	0.000	0.000	0.000	0.000
48	A	271	TRP	0	0.028	0.014	56.053	0.000	0.000	0.000	0.000	0.000	0.000
49	A	272	LYS	1	0.980	0.991	58.766	0.013	0.013	0.000	0.000	0.000	0.000
50	A	273	ILE	0	-0.019	0.000	57.798	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	274	THR	0	0.040	0.003	55.469	0.001	0.001	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.029	-0.011	54.202	0.000	0.000	0.000	0.000	0.000	0.000
53	A	276	VAL	0	0.030	0.019	57.437	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	277	THR	0	0.020	-0.005	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	278	ARG	1	0.923	0.959	50.494	0.013	0.013	0.000	0.000	0.000	0.000
56	A	279	ARG	1	0.923	0.950	52.188	0.016	0.016	0.000	0.000	0.000	0.000
57	A	280	CYS	0	-0.007	0.007	56.207	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	281	HIS	0	0.021	-0.001	57.141	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	282	GLU	-1	-0.933	-0.966	52.176	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	283	SER	0	0.006	-0.003	54.879	0.000	0.000	0.000	0.000	0.000	0.000
61	A	284	ALA	0	-0.052	-0.003	56.294	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	285	CYS	0	-0.064	0.002	52.175	0.000	0.000	0.000	0.000	0.000	0.000
63	A	286	GLY	0	-0.008	-0.013	52.744	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	287	ARG	1	0.892	0.942	49.989	0.013	0.013	0.000	0.000	0.000	0.000
65	A	288	THR	0	0.027	0.000	49.031	0.001	0.001	0.000	0.000	0.000	0.000
66	A	289	VAL	0	0.035	0.026	51.459	0.001	0.001	0.000	0.000	0.000	0.000
67	A	290	SER	0	-0.040	-0.017	53.648	0.001	0.001	0.000	0.000	0.000	0.000
68	A	291	LEU	0	-0.021	-0.007	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	292	PHE	0	0.040	0.002	52.117	0.000	0.000	0.000	0.000	0.000	0.000
70	A	293	SER	0	-0.029	-0.006	53.532	0.000	0.000	0.000	0.000	0.000	0.000
71	A	294	PRO	0	0.042	0.019	53.211	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	295	ALA	0	-0.004	-0.003	53.669	0.001	0.001	0.000	0.000	0.000	0.000
73	A	296	PHE	0	-0.032	-0.012	55.461	0.001	0.001	0.000	0.000	0.000	0.000
74	A	297	TYR	0	0.012	-0.006	54.000	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	298	THR	0	0.012	-0.002	60.678	0.001	0.001	0.000	0.000	0.000	0.000
76	A	299	ALA	0	0.034	0.015	62.685	0.001	0.001	0.000	0.000	0.000	0.000
77	A	300	LYS	1	0.938	0.991	56.481	0.027	0.027	0.000	0.000	0.000	0.000
78	A	301	TYR	0	-0.034	-0.020	57.615	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	302	GLY	0	0.005	0.004	60.829	0.000	0.000	0.000	0.000	0.000	0.000
80	A	303	TYR	0	-0.007	-0.037	60.213	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	304	LYS	1	0.970	0.992	51.267	0.038	0.038	0.000	0.000	0.000	0.000
82	A	305	LEU	0	-0.032	-0.013	58.269	0.000	0.000	0.000	0.000	0.000	0.000
83	A	306	CYS	0	0.013	0.025	54.613	0.000	0.000	0.000	0.000	0.000	0.000
84	A	307	LEU	0	0.002	-0.002	57.834	0.001	0.001	0.000	0.000	0.000	0.000
85	A	308	ARG	1	0.942	0.977	54.316	0.028	0.028	0.000	0.000	0.000	0.000
86	A	309	LEU	0	-0.004	-0.003	57.694	0.001	0.001	0.000	0.000	0.000	0.000
87	A	310	TYR	0	-0.009	0.006	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	311	LEU	0	0.038	-0.004	57.065	0.001	0.001	0.000	0.000	0.000	0.000
89	A	312	ASN	0	0.019	-0.001	59.770	0.001	0.001	0.000	0.000	0.000	0.000
90	A	313	GLY	0	0.062	0.038	61.423	0.000	0.000	0.000	0.000	0.000	0.000
91	A	314	ASP	-1	-0.970	-1.010	60.039	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	315	GLY	0	0.061	0.037	62.357	0.001	0.001	0.000	0.000	0.000	0.000
93	A	316	THR	0	0.007	-0.019	64.630	0.000	0.000	0.000	0.000	0.000	0.000
94	A	317	GLY	0	0.052	0.039	66.671	0.001	0.001	0.000	0.000	0.000	0.000
95	A	318	LYS	1	0.907	0.960	59.402	0.019	0.019	0.000	0.000	0.000	0.000
96	A	319	ARG	1	0.898	0.946	60.497	0.017	0.017	0.000	0.000	0.000	0.000
97	A	320	THR	0	-0.024	-0.032	64.912	0.001	0.001	0.000	0.000	0.000	0.000
98	A	321	HIS	0	0.014	0.037	66.822	0.001	0.001	0.000	0.000	0.000	0.000
99	A	322	LEU	0	-0.014	0.028	62.820	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	323	SER	0	-0.063	-0.054	62.950	0.000	0.000	0.000	0.000	0.000	0.000
101	A	324	LEU	0	-0.010	-0.001	62.026	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	325	PHE	0	-0.023	-0.012	61.112	0.000	0.000	0.000	0.000	0.000	0.000
103	A	326	ILE	0	0.046	0.017	61.556	0.000	0.000	0.000	0.000	0.000	0.000
104	A	327	VAL	0	-0.006	-0.022	56.041	0.000	0.000	0.000	0.000	0.000	0.000
105	A	328	ILE	0	-0.005	0.011	58.978	0.000	0.000	0.000	0.000	0.000	0.000
106	A	329	MET	0	-0.025	-0.025	52.174	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	330	ARG	1	0.929	0.975	49.312	0.046	0.046	0.000	0.000	0.000	0.000
108	A	331	GLY	0	-0.015	-0.014	53.711	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	332	GLU	-1	-0.936	-0.975	51.013	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	333	TYR	0	0.024	0.001	54.515	0.000	0.000	0.000	0.000	0.000	0.000
111	A	334	ASP	-1	-0.803	-0.896	57.358	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	335	ALA	0	-0.090	-0.050	58.330	0.001	0.001	0.000	0.000	0.000	0.000
113	A	336	LEU	0	-0.010	-0.006	60.182	0.001	0.001	0.000	0.000	0.000	0.000
114	A	337	LEU	0	-0.022	0.006	61.716	0.001	0.001	0.000	0.000	0.000	0.000
115	A	338	PRO	0	0.003	0.001	64.711	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	339	TRP	0	-0.021	0.032	60.763	0.000	0.000	0.000	0.000	0.000	0.000
117	A	340	PRO	0	0.051	0.002	66.093	0.000	0.000	0.000	0.000	0.000	0.000
118	A	341	PHE	0	0.006	0.007	64.518	0.001	0.001	0.000	0.000	0.000	0.000
119	A	342	ARG	1	0.834	0.903	66.604	0.023	0.023	0.000	0.000	0.000	0.000
120	A	343	ASN	0	-0.037	0.009	68.445	0.000	0.000	0.000	0.000	0.000	0.000
121	A	344	LYS	1	0.935	0.971	70.074	0.016	0.016	0.000	0.000	0.000	0.000
122	A	345	VAL	0	0.005	0.013	66.866	0.000	0.000	0.000	0.000	0.000	0.000
123	A	346	THR	0	-0.027	-0.018	69.669	0.001	0.001	0.000	0.000	0.000	0.000
124	A	347	PHE	0	-0.006	-0.001	65.057	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	348	MET	0	0.018	-0.005	68.467	0.001	0.001	0.000	0.000	0.000	0.000
126	A	349	LEU	0	-0.016	0.009	66.784	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	350	LEU	0	-0.021	-0.020	68.021	0.001	0.001	0.000	0.000	0.000	0.000
128	A	351	ASP	-1	-0.724	-0.886	69.508	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	352	GLN	0	-0.024	-0.036	66.081	0.000	0.000	0.000	0.000	0.000	0.000
130	A	353	ASN	0	-0.126	-0.069	71.319	0.001	0.001	0.000	0.000	0.000	0.000
131	A	354	ASN	0	0.026	0.014	74.632	0.000	0.000	0.000	0.000	0.000	0.000
132	A	355	ARG	1	0.848	0.951	75.673	0.007	0.007	0.000	0.000	0.000	0.000
133	A	356	GLU	-1	-0.905	-0.943	76.632	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	357	HIS	0	0.051	0.033	72.828	0.000	0.000	0.000	0.000	0.000	0.000
135	A	358	ALA	0	-0.018	0.010	72.008	0.000	0.000	0.000	0.000	0.000	0.000
136	A	359	ILE	0	-0.030	-0.031	72.158	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	360	ASP	-1	-0.800	-0.889	71.507	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	361	ALA	0	-0.061	-0.049	72.064	0.000	0.000	0.000	0.000	0.000	0.000
139	A	362	PHE	0	0.023	0.025	66.950	0.000	0.000	0.000	0.000	0.000	0.000
140	A	363	ARG	1	0.957	0.974	72.031	0.017	0.017	0.000	0.000	0.000	0.000
141	A	364	PRO	0	0.033	0.030	68.324	0.000	0.000	0.000	0.000	0.000	0.000
142	A	365	ASP	-1	-0.878	-0.948	70.285	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	366	LEU	0	0.001	-0.013	69.622	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	367	SER	0	-0.002	0.010	69.353	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	368	SER	0	-0.002	0.012	66.228	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	369	ALA	0	0.030	-0.007	61.900	0.000	0.000	0.000	0.000	0.000	0.000
147	A	370	SER	0	-0.027	-0.020	61.812	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	371	PHE	0	-0.025	-0.025	62.581	0.000	0.000	0.000	0.000	0.000	0.000
149	A	372	GLN	0	0.014	0.021	62.356	0.000	0.000	0.000	0.000	0.000	0.000
150	A	373	ARG	1	0.978	0.999	57.037	0.036	0.036	0.000	0.000	0.000	0.000
151	A	374	PRO	0	-0.008	0.004	56.219	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	375	GLN	0	0.005	0.003	55.217	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	376	SER	0	-0.039	-0.027	51.164	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	377	GLU	-1	-0.911	-0.950	49.121	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	378	THR	0	-0.028	-0.038	51.437	0.002	0.002	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.026	0.016	54.527	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	380	VAL	0	-0.004	-0.004	57.262	0.000	0.000	0.000	0.000	0.000	0.000
158	A	381	ALA	0	0.005	0.000	58.939	0.001	0.001	0.000	0.000	0.000	0.000
159	A	382	SER	0	0.013	0.000	60.586	0.001	0.001	0.000	0.000	0.000	0.000
160	A	383	GLY	0	-0.001	-0.004	64.345	0.000	0.000	0.000	0.000	0.000	0.000
161	A	384	CYS	0	-0.006	0.016	66.437	0.000	0.000	0.000	0.000	0.000	0.000
162	A	385	PRO	0	0.052	0.017	65.921	0.000	0.000	0.000	0.000	0.000	0.000
163	A	386	LEU	0	-0.026	0.015	66.944	0.000	0.000	0.000	0.000	0.000	0.000
164	A	387	PHE	0	-0.015	0.008	67.411	0.001	0.001	0.000	0.000	0.000	0.000
165	A	388	PHE	0	0.073	0.019	68.846	0.001	0.001	0.000	0.000	0.000	0.000
166	A	389	PRO	0	-0.002	0.004	68.898	0.000	0.000	0.000	0.000	0.000	0.000
167	A	390	LEU	0	0.038	-0.006	64.383	0.001	0.001	0.000	0.000	0.000	0.000
168	A	391	SER	0	-0.036	-0.011	68.402	0.001	0.001	0.000	0.000	0.000	0.000
169	A	392	LYS	1	0.905	0.947	71.180	0.009	0.009	0.000	0.000	0.000	0.000
170	A	393	LEU	0	0.029	0.033	64.780	0.000	0.000	0.000	0.000	0.000	0.000
171	A	394	GLN	0	0.017	-0.010	65.046	0.000	0.000	0.000	0.000	0.000	0.000
172	A	395	SER	0	-0.020	-0.006	69.514	0.001	0.001	0.000	0.000	0.000	0.000
173	A	396	PRO	0	0.082	0.030	73.060	0.000	0.000	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.922	0.961	75.078	0.006	0.006	0.000	0.000	0.000	0.000
175	A	398	HIS	0	-0.036	-0.012	73.737	0.000	0.000	0.000	0.000	0.000	0.000
176	A	399	ALA	0	-0.043	-0.023	71.488	0.000	0.000	0.000	0.000	0.000	0.000
177	A	400	TYR	0	-0.006	0.001	68.982	0.000	0.000	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.034	-0.009	64.353	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	402	LYS	1	0.896	0.950	66.049	0.007	0.007	0.000	0.000	0.000	0.000
180	A	403	ASP	-1	-0.846	-0.923	63.308	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	404	ASP	-1	-0.834	-0.905	59.433	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	405	THR	0	-0.048	-0.038	60.745	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	406	MET	0	-0.006	0.008	62.100	0.000	0.000	0.000	0.000	0.000	0.000
184	A	407	PHE	0	0.001	-0.008	62.480	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	408	LEU	0	0.000	0.008	61.858	0.000	0.000	0.000	0.000	0.000	0.000
186	A	409	LYS	1	0.980	0.988	64.169	0.014	0.014	0.000	0.000	0.000	0.000
187	A	410	CYS	0	-0.034	-0.003	64.409	0.000	0.000	0.000	0.000	0.000	0.000
188	A	411	ILE	0	0.008	-0.004	66.454	0.000	0.000	0.000	0.000	0.000	0.000
189	A	412	VAL	0	-0.029	-0.028	65.313	0.000	0.000	0.000	0.000	0.000	0.000
190	A	413	GLU	-1	-0.942	-0.971	68.396	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	414	THR	0	0.030	0.010	68.194	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	415	SER	0	0.009	0.011	70.861	0.000	0.000	0.000	0.000	0.000	0.000

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