FMO DATABASE

FMODB ID: 5265Z

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	OptHSide
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	-2006574.2676
FMO2-HF: Nuclear repulsion	1928734.319061
FMO2-HF: Total energy	-77839.948539
FMO2-MP2: Total energy	-78064.915681

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.
-18.848	-9.173	3.061	-5.434	-7.301	-0.036

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 : 0.043 / q_NPA : 0.025

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	0.968	0.992	3.406	-5.662	-3.013	0.020	-1.244	-1.424	0.007
4	A	227	GLU	-1	-0.885	-0.947	2.486	-13.363	-7.615	2.863	-3.858	-4.753	-0.044
5	A	228	ARG	1	0.845	0.919	2.722	-0.330	0.948	0.178	-0.332	-1.124	0.001
6	A	229	ILE	0	0.027	0.004	5.538	0.159	0.159	0.000	0.000	0.000	0.000
7	A	230	LEU	0	0.008	0.007	7.818	0.008	0.008	0.000	0.000	0.000	0.000
8	A	231	SER	0	-0.012	-0.020	6.743	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	232	LEU	0	-0.050	-0.033	9.309	0.043	0.043	0.000	0.000	0.000	0.000
10	A	233	GLU	-1	-0.921	-0.946	11.689	0.179	0.179	0.000	0.000	0.000	0.000
11	A	234	GLN	0	-0.030	-0.025	12.272	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	235	ARG	1	0.977	0.989	12.625	0.271	0.271	0.000	0.000	0.000	0.000
13	A	236	VAL	0	-0.008	0.005	15.295	0.013	0.013	0.000	0.000	0.000	0.000
14	A	237	VAL	0	0.016	0.011	17.238	0.008	0.008	0.000	0.000	0.000	0.000
15	A	238	GLU	-1	-0.910	-0.959	16.260	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	239	LEU	0	-0.043	-0.037	18.320	0.007	0.007	0.000	0.000	0.000	0.000
17	A	240	GLN	0	0.001	0.007	21.306	0.007	0.007	0.000	0.000	0.000	0.000
18	A	241	GLN	0	-0.001	0.007	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	242	THR	0	-0.024	-0.013	23.083	0.003	0.003	0.000	0.000	0.000	0.000
20	A	243	LEU	0	-0.008	-0.008	25.222	0.002	0.002	0.000	0.000	0.000	0.000
21	A	244	ALA	0	0.054	0.031	27.112	0.004	0.004	0.000	0.000	0.000	0.000
22	A	245	GLN	0	-0.033	-0.015	27.334	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	246	LYS	1	0.902	0.939	27.922	0.058	0.058	0.000	0.000	0.000	0.000
24	A	247	ASP	-1	-0.893	-0.928	31.328	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	248	GLN	0	-0.001	-0.006	33.064	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	249	ALA	0	-0.070	-0.035	34.181	0.001	0.001	0.000	0.000	0.000	0.000
27	A	250	LEU	0	0.027	0.012	35.456	0.000	0.000	0.000	0.000	0.000	0.000
28	A	251	GLY	0	0.088	0.049	37.277	0.002	0.002	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.906	0.945	38.808	0.028	0.028	0.000	0.000	0.000	0.000
30	A	253	LEU	0	-0.016	-0.003	39.405	0.000	0.000	0.000	0.000	0.000	0.000
31	A	254	GLU	-1	-0.819	-0.887	41.407	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	255	GLN	0	0.014	0.005	43.299	0.001	0.001	0.000	0.000	0.000	0.000
33	A	256	SER	0	-0.023	-0.019	44.415	0.000	0.000	0.000	0.000	0.000	0.000
34	A	257	LEU	0	-0.031	-0.004	45.710	0.000	0.000	0.000	0.000	0.000	0.000
35	A	258	ARG	1	0.873	0.913	44.769	0.006	0.006	0.000	0.000	0.000	0.000
36	A	259	LEU	0	-0.073	-0.041	48.222	0.001	0.001	0.000	0.000	0.000	0.000
37	A	260	MET	0	-0.048	-0.025	50.043	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	261	GLU	-1	-0.951	-0.973	50.659	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	262	GLU	-1	-0.987	-1.004	53.522	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	263	ALA	0	-0.033	0.008	54.746	0.000	0.000	0.000	0.000	0.000	0.000
41	A	264	SER	0	-0.003	-0.022	56.608	0.000	0.000	0.000	0.000	0.000	0.000
42	A	265	PHE	0	-0.009	-0.025	55.990	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	266	ASP	-1	-0.797	-0.879	61.913	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	267	GLY	0	0.009	0.019	64.119	0.000	0.000	0.000	0.000	0.000	0.000
45	A	268	THR	0	-0.123	-0.071	65.530	0.001	0.001	0.000	0.000	0.000	0.000
46	A	269	PHE	0	0.047	0.028	57.903	0.000	0.000	0.000	0.000	0.000	0.000
47	A	270	LEU	0	-0.034	-0.022	62.309	0.001	0.001	0.000	0.000	0.000	0.000
48	A	271	TRP	0	0.035	0.019	55.948	0.000	0.000	0.000	0.000	0.000	0.000
49	A	272	LYS	1	0.971	0.990	59.124	0.000	0.000	0.000	0.000	0.000	0.000
50	A	273	ILE	0	0.008	0.012	57.485	0.000	0.000	0.000	0.000	0.000	0.000
51	A	274	THR	0	0.052	0.007	55.606	0.001	0.001	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.033	-0.005	54.724	0.001	0.001	0.000	0.000	0.000	0.000
53	A	276	VAL	0	0.033	0.026	57.517	0.000	0.000	0.000	0.000	0.000	0.000
54	A	277	THR	0	0.033	-0.007	59.947	0.000	0.000	0.000	0.000	0.000	0.000
55	A	278	ARG	1	0.870	0.931	50.779	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	279	ARG	1	0.917	0.944	51.953	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	280	CYS	0	-0.032	-0.009	56.179	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	281	HIS	0	0.024	0.001	57.001	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	282	GLU	-1	-0.847	-0.903	51.662	0.009	0.009	0.000	0.000	0.000	0.000
60	A	283	SER	0	-0.009	-0.009	54.694	0.000	0.000	0.000	0.000	0.000	0.000
61	A	284	ALA	0	-0.047	-0.005	56.073	0.000	0.000	0.000	0.000	0.000	0.000
62	A	285	CYS	0	-0.053	0.004	52.802	0.001	0.001	0.000	0.000	0.000	0.000
63	A	286	GLY	0	0.004	-0.012	52.573	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	287	ARG	1	0.829	0.892	49.566	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	288	THR	0	0.015	-0.002	48.846	0.000	0.000	0.000	0.000	0.000	0.000
66	A	289	VAL	0	0.041	0.028	51.201	0.000	0.000	0.000	0.000	0.000	0.000
67	A	290	SER	0	-0.030	-0.008	53.216	0.000	0.000	0.000	0.000	0.000	0.000
68	A	291	LEU	0	-0.027	-0.012	52.933	0.000	0.000	0.000	0.000	0.000	0.000
69	A	292	PHE	0	0.053	0.004	51.690	0.000	0.000	0.000	0.000	0.000	0.000
70	A	293	SER	0	-0.032	-0.013	53.338	0.000	0.000	0.000	0.000	0.000	0.000
71	A	294	PRO	0	0.053	0.024	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	295	ALA	0	-0.008	-0.001	53.456	0.000	0.000	0.000	0.000	0.000	0.000
73	A	296	PHE	0	-0.017	-0.008	55.223	0.000	0.000	0.000	0.000	0.000	0.000
74	A	297	TYR	0	0.021	-0.003	53.665	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	298	THR	0	0.008	-0.002	60.499	0.000	0.000	0.000	0.000	0.000	0.000
76	A	299	ALA	0	0.024	0.012	62.515	0.000	0.000	0.000	0.000	0.000	0.000
77	A	300	LYS	1	0.932	0.985	56.124	0.018	0.018	0.000	0.000	0.000	0.000
78	A	301	TYR	0	-0.018	-0.015	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	302	GLY	0	0.004	0.003	60.663	0.000	0.000	0.000	0.000	0.000	0.000
80	A	303	TYR	0	-0.019	-0.038	60.058	0.000	0.000	0.000	0.000	0.000	0.000
81	A	304	LYS	1	0.879	0.933	51.319	0.019	0.019	0.000	0.000	0.000	0.000
82	A	305	LEU	0	-0.033	-0.008	58.113	0.000	0.000	0.000	0.000	0.000	0.000
83	A	306	CYS	0	0.011	0.019	55.415	0.000	0.000	0.000	0.000	0.000	0.000
84	A	307	LEU	0	0.010	0.008	57.516	0.000	0.000	0.000	0.000	0.000	0.000
85	A	308	ARG	1	0.902	0.955	54.125	0.004	0.004	0.000	0.000	0.000	0.000
86	A	309	LEU	0	-0.004	-0.001	57.401	0.000	0.000	0.000	0.000	0.000	0.000
87	A	310	TYR	0	-0.038	-0.030	56.817	0.000	0.000	0.000	0.000	0.000	0.000
88	A	311	LEU	0	0.042	0.014	57.002	0.000	0.000	0.000	0.000	0.000	0.000
89	A	312	ASN	0	0.035	0.006	59.289	0.000	0.000	0.000	0.000	0.000	0.000
90	A	313	GLY	0	0.071	0.043	61.154	0.000	0.000	0.000	0.000	0.000	0.000
91	A	314	ASP	-1	-0.897	-0.953	59.333	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	315	GLY	0	0.073	0.041	61.890	0.000	0.000	0.000	0.000	0.000	0.000
93	A	316	THR	0	0.014	-0.013	64.122	0.000	0.000	0.000	0.000	0.000	0.000
94	A	317	GLY	0	0.045	0.035	66.211	0.000	0.000	0.000	0.000	0.000	0.000
95	A	318	LYS	1	0.804	0.908	58.807	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	319	ARG	1	0.908	0.952	60.626	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	320	THR	0	-0.010	-0.013	64.598	0.001	0.001	0.000	0.000	0.000	0.000
98	A	321	HIS	0	0.012	0.018	66.487	0.000	0.000	0.000	0.000	0.000	0.000
99	A	322	LEU	0	-0.013	0.019	62.952	0.000	0.000	0.000	0.000	0.000	0.000
100	A	323	SER	0	-0.053	-0.038	62.490	0.000	0.000	0.000	0.000	0.000	0.000
101	A	324	LEU	0	-0.007	0.005	61.999	0.000	0.000	0.000	0.000	0.000	0.000
102	A	325	PHE	0	-0.019	-0.012	60.674	0.000	0.000	0.000	0.000	0.000	0.000
103	A	326	ILE	0	0.051	0.023	61.191	0.000	0.000	0.000	0.000	0.000	0.000
104	A	327	VAL	0	-0.027	-0.031	55.626	0.000	0.000	0.000	0.000	0.000	0.000
105	A	328	ILE	0	-0.002	0.013	58.655	0.000	0.000	0.000	0.000	0.000	0.000
106	A	329	MET	0	-0.022	-0.019	51.985	0.000	0.000	0.000	0.000	0.000	0.000
107	A	330	ARG	1	0.916	0.962	48.775	0.023	0.023	0.000	0.000	0.000	0.000
108	A	331	GLY	0	0.015	0.007	53.579	0.000	0.000	0.000	0.000	0.000	0.000
109	A	332	GLU	-1	-0.924	-0.965	51.038	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	333	TYR	0	0.014	-0.006	54.378	0.000	0.000	0.000	0.000	0.000	0.000
111	A	334	ASP	-1	-0.808	-0.902	57.325	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	335	ALA	0	-0.088	-0.047	58.217	0.001	0.001	0.000	0.000	0.000	0.000
113	A	336	LEU	0	-0.009	-0.005	60.079	0.000	0.000	0.000	0.000	0.000	0.000
114	A	337	LEU	0	-0.037	0.007	61.498	0.001	0.001	0.000	0.000	0.000	0.000
115	A	338	PRO	0	0.009	0.002	64.589	0.000	0.000	0.000	0.000	0.000	0.000
116	A	339	TRP	0	-0.018	0.017	60.694	0.000	0.000	0.000	0.000	0.000	0.000
117	A	340	PRO	0	0.015	-0.018	65.903	0.000	0.000	0.000	0.000	0.000	0.000
118	A	341	PHE	0	0.028	0.016	64.338	0.000	0.000	0.000	0.000	0.000	0.000
119	A	342	ARG	1	0.861	0.931	66.411	0.010	0.010	0.000	0.000	0.000	0.000
120	A	343	ASN	0	-0.062	-0.022	68.065	0.000	0.000	0.000	0.000	0.000	0.000
121	A	344	LYS	1	0.961	0.986	69.801	0.006	0.006	0.000	0.000	0.000	0.000
122	A	345	VAL	0	-0.011	0.007	66.434	0.000	0.000	0.000	0.000	0.000	0.000
123	A	346	THR	0	-0.032	-0.018	69.356	0.001	0.001	0.000	0.000	0.000	0.000
124	A	347	PHE	0	-0.010	-0.005	64.725	0.000	0.000	0.000	0.000	0.000	0.000
125	A	348	MET	0	0.015	-0.002	68.298	0.000	0.000	0.000	0.000	0.000	0.000
126	A	349	LEU	0	-0.014	0.009	66.639	0.000	0.000	0.000	0.000	0.000	0.000
127	A	350	LEU	0	-0.014	-0.018	67.925	0.000	0.000	0.000	0.000	0.000	0.000
128	A	351	ASP	-1	-0.733	-0.887	69.549	0.002	0.002	0.000	0.000	0.000	0.000
129	A	352	GLN	0	-0.035	-0.043	66.382	0.000	0.000	0.000	0.000	0.000	0.000
130	A	353	ASN	0	-0.095	-0.040	71.478	0.001	0.001	0.000	0.000	0.000	0.000
131	A	354	ASN	0	0.031	0.020	74.816	0.000	0.000	0.000	0.000	0.000	0.000
132	A	355	ARG	1	0.852	0.908	76.322	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	356	GLU	-1	-0.894	-0.934	76.674	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	357	HIS	0	0.047	0.038	72.910	0.000	0.000	0.000	0.000	0.000	0.000
135	A	358	ALA	0	-0.001	0.016	71.906	0.000	0.000	0.000	0.000	0.000	0.000
136	A	359	ILE	0	-0.034	-0.027	72.007	0.000	0.000	0.000	0.000	0.000	0.000
137	A	360	ASP	-1	-0.788	-0.875	71.151	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	361	ALA	0	-0.055	-0.048	71.738	0.000	0.000	0.000	0.000	0.000	0.000
139	A	362	PHE	0	0.028	0.023	66.449	0.000	0.000	0.000	0.000	0.000	0.000
140	A	363	ARG	1	0.854	0.917	71.662	0.007	0.007	0.000	0.000	0.000	0.000
141	A	364	PRO	0	-0.011	0.014	67.972	0.000	0.000	0.000	0.000	0.000	0.000
142	A	365	ASP	-1	-0.782	-0.890	69.842	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	366	LEU	0	-0.004	-0.022	69.255	0.000	0.000	0.000	0.000	0.000	0.000
144	A	367	SER	0	-0.027	-0.019	69.042	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	368	SER	0	-0.006	0.011	65.809	0.000	0.000	0.000	0.000	0.000	0.000
146	A	369	ALA	0	0.034	-0.003	61.560	0.000	0.000	0.000	0.000	0.000	0.000
147	A	370	SER	0	-0.031	-0.019	61.429	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	371	PHE	0	-0.019	-0.022	62.244	0.000	0.000	0.000	0.000	0.000	0.000
149	A	372	GLN	0	-0.003	0.009	62.227	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	373	ARG	1	0.982	1.009	56.826	0.020	0.020	0.000	0.000	0.000	0.000
151	A	374	PRO	0	0.001	0.009	56.057	0.000	0.000	0.000	0.000	0.000	0.000
152	A	375	GLN	0	-0.028	-0.020	55.103	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	376	SER	0	-0.030	-0.018	50.910	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	377	GLU	-1	-0.819	-0.893	48.734	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	378	THR	0	-0.036	-0.031	51.175	0.001	0.001	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.029	0.002	54.195	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	380	VAL	0	0.009	-0.003	56.843	0.000	0.000	0.000	0.000	0.000	0.000
158	A	381	ALA	0	-0.004	0.003	58.440	0.000	0.000	0.000	0.000	0.000	0.000
159	A	382	SER	0	0.006	-0.003	60.100	0.000	0.000	0.000	0.000	0.000	0.000
160	A	383	GLY	0	-0.004	-0.007	63.855	0.000	0.000	0.000	0.000	0.000	0.000
161	A	384	CYS	0	-0.023	-0.003	66.018	0.000	0.000	0.000	0.000	0.000	0.000
162	A	385	PRO	0	0.035	0.011	65.499	0.000	0.000	0.000	0.000	0.000	0.000
163	A	386	LEU	0	-0.024	-0.008	66.502	0.001	0.001	0.000	0.000	0.000	0.000
164	A	387	PHE	0	-0.015	0.008	66.814	0.000	0.000	0.000	0.000	0.000	0.000
165	A	388	PHE	0	0.079	0.019	68.640	0.000	0.000	0.000	0.000	0.000	0.000
166	A	389	PRO	0	-0.015	0.007	68.659	0.000	0.000	0.000	0.000	0.000	0.000
167	A	390	LEU	0	0.042	0.000	64.432	0.000	0.000	0.000	0.000	0.000	0.000
168	A	391	SER	0	-0.026	-0.010	68.229	0.000	0.000	0.000	0.000	0.000	0.000
169	A	392	LYS	1	0.880	0.938	71.051	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	393	LEU	0	0.048	0.039	64.631	0.000	0.000	0.000	0.000	0.000	0.000
171	A	394	GLN	0	0.016	-0.010	65.143	0.000	0.000	0.000	0.000	0.000	0.000
172	A	395	SER	0	-0.028	-0.003	69.556	0.001	0.001	0.000	0.000	0.000	0.000
173	A	396	PRO	0	0.082	0.029	73.306	0.000	0.000	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.909	0.956	75.201	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	398	HIS	0	-0.001	0.022	73.775	0.000	0.000	0.000	0.000	0.000	0.000
176	A	399	ALA	0	-0.055	-0.025	71.611	0.000	0.000	0.000	0.000	0.000	0.000
177	A	400	TYR	0	-0.017	-0.010	68.965	0.000	0.000	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.045	-0.015	64.390	0.000	0.000	0.000	0.000	0.000	0.000
179	A	402	LYS	1	0.875	0.930	66.221	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	403	ASP	-1	-0.850	-0.925	63.682	0.005	0.005	0.000	0.000	0.000	0.000
181	A	404	ASP	-1	-0.831	-0.901	59.834	0.007	0.007	0.000	0.000	0.000	0.000
182	A	405	THR	0	-0.046	-0.035	60.919	0.000	0.000	0.000	0.000	0.000	0.000
183	A	406	MET	0	0.008	0.016	62.070	0.000	0.000	0.000	0.000	0.000	0.000
184	A	407	PHE	0	0.009	-0.005	62.659	0.000	0.000	0.000	0.000	0.000	0.000
185	A	408	LEU	0	0.002	0.011	61.875	0.000	0.000	0.000	0.000	0.000	0.000
186	A	409	LYS	1	0.977	0.986	64.102	0.004	0.004	0.000	0.000	0.000	0.000
187	A	410	CYS	0	-0.042	-0.005	64.220	0.000	0.000	0.000	0.000	0.000	0.000
188	A	411	ILE	0	0.005	-0.003	66.263	0.000	0.000	0.000	0.000	0.000	0.000
189	A	412	VAL	0	-0.013	-0.024	65.030	0.000	0.000	0.000	0.000	0.000	0.000
190	A	413	GLU	-1	-0.840	-0.914	68.151	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	414	THR	0	0.037	0.020	68.088	0.000	0.000	0.000	0.000	0.000	0.000
192	A	415	SER	0	0.011	0.014	70.691	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)