FMO DATABASE

FMODB ID: VQRZ1

Calculation Name: 1PBW-A-Xray372

Preferred Name: PI3-kinase p85-alpha subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1PBW

Chain ID: A

ChEMBL ID: CHEMBL2506

UniProt ID: P27986

Base Structure: X-ray

Registration Date: 2023-09-21

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	184
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2055107.447752
FMO2-HF: Nuclear repulsion	1982595.310888
FMO2-HF: Total energy	-72512.136865
FMO2-MP2: Total energy	-72725.634008

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:115:LEU)

Summations of interaction energy for fragment #1(A:115: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.
-15.925	-4.7	14.246	-6.565	-18.906	-0.043

Interaction energy analysis for fragmet #1(A:115:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / 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	117	ASP	-1	-0.742	-0.852	2.761	-4.994	-2.656	0.575	-1.338	-1.575	-0.009
4	A	118	LEU	0	-0.002	-0.004	5.363	0.287	0.287	0.000	0.000	0.000	0.000
5	A	119	ALA	0	-0.054	-0.043	6.990	0.242	0.242	0.000	0.000	0.000	0.000
6	A	120	GLU	-1	-0.899	-0.939	6.693	-1.243	-1.243	0.000	0.000	0.000	0.000
7	A	121	GLN	0	-0.028	-0.006	2.368	-0.271	1.033	1.347	-0.777	-1.874	-0.003
8	A	122	PHE	0	-0.009	0.000	7.131	0.222	0.222	0.000	0.000	0.000	0.000
9	A	123	ALA	0	0.034	0.016	10.687	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	124	PRO	0	0.003	0.014	14.049	0.041	0.041	0.000	0.000	0.000	0.000
11	A	125	PRO	0	-0.041	-0.034	17.333	0.007	0.007	0.000	0.000	0.000	0.000
12	A	126	ASP	-1	-0.911	-0.925	13.784	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	127	ILE	0	-0.007	-0.034	15.079	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	128	ALA	0	-0.005	-0.011	10.799	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	129	PRO	0	0.019	0.025	6.379	0.044	0.044	0.000	0.000	0.000	0.000
16	A	130	PRO	0	0.060	0.024	8.156	0.087	0.087	0.000	0.000	0.000	0.000
17	A	131	LEU	0	-0.002	0.017	2.765	-0.470	-0.041	0.558	-0.132	-0.854	0.000
18	A	132	LEU	0	0.018	0.006	6.297	0.051	0.051	0.000	0.000	0.000	0.000
19	A	133	ILE	0	0.010	0.003	7.714	0.020	0.020	0.000	0.000	0.000	0.000
20	A	134	LYS	1	0.892	0.949	9.278	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	135	LEU	0	0.000	0.002	5.977	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	136	VAL	0	-0.043	-0.024	10.306	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	137	GLU	-1	-0.873	-0.943	12.669	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	138	ALA	0	-0.022	0.000	13.451	0.001	0.001	0.000	0.000	0.000	0.000
25	A	139	ILE	0	-0.044	-0.028	11.348	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	140	GLU	-1	-0.795	-0.866	15.414	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	141	LYS	1	0.829	0.907	16.969	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	142	LYS	1	0.806	0.917	16.934	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	143	GLY	0	0.026	0.009	19.284	0.003	0.003	0.000	0.000	0.000	0.000
30	A	144	LEU	0	-0.009	-0.001	20.255	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	145	GLU	-1	-0.882	-0.934	21.733	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	146	CYM	-1	-0.817	-0.823	21.096	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	147	SER	0	0.025	0.014	22.598	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	148	THR	0	-0.122	-0.113	22.289	0.000	0.000	0.000	0.000	0.000	0.000
35	A	149	LEU	0	0.075	0.045	15.796	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	150	TYR	0	0.002	0.012	11.965	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	151	ARG	1	0.795	0.885	16.372	0.048	0.048	0.000	0.000	0.000	0.000
38	A	152	THR	0	0.005	-0.003	18.145	0.009	0.009	0.000	0.000	0.000	0.000
39	A	153	GLN	0	-0.087	-0.046	14.731	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	154	SER	0	-0.049	-0.038	14.598	0.014	0.014	0.000	0.000	0.000	0.000
41	A	155	SER	0	-0.005	-0.015	17.232	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	156	SER	0	-0.009	-0.004	13.821	0.005	0.005	0.000	0.000	0.000	0.000
43	A	157	ASN	0	0.013	0.010	13.966	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	158	LEU	0	-0.042	-0.041	9.084	0.043	0.043	0.000	0.000	0.000	0.000
45	A	159	ALA	0	0.024	0.010	10.102	0.023	0.023	0.000	0.000	0.000	0.000
46	A	160	GLU	-1	-0.845	-0.898	10.617	0.344	0.344	0.000	0.000	0.000	0.000
47	A	161	LEU	0	0.023	-0.001	8.434	0.042	0.042	0.000	0.000	0.000	0.000
48	A	162	ARG	1	0.808	0.858	5.258	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	163	GLN	0	-0.013	-0.008	6.250	0.293	0.293	0.000	0.000	0.000	0.000
50	A	164	LEU	0	-0.027	-0.008	7.890	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	165	LEU	0	-0.074	-0.034	2.361	-1.616	-0.572	1.639	-0.421	-2.262	-0.001
52	A	166	ASP	-1	-0.872	-0.952	3.598	0.301	0.896	0.031	-0.237	-0.389	-0.001
53	A	167	CYS	0	0.024	0.042	5.454	0.032	0.032	0.000	0.000	0.000	0.000
54	A	168	ASP	-1	-0.935	-0.974	6.366	0.239	0.239	0.000	0.000	0.000	0.000
55	A	169	THR	0	-0.071	-0.010	10.139	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	170	PRO	0	-0.034	-0.050	9.624	0.129	0.129	0.000	0.000	0.000	0.000
57	A	171	SER	0	-0.025	-0.007	8.642	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	172	VAL	0	0.011	0.015	10.600	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	173	ASP	-1	-0.847	-0.927	12.355	0.138	0.138	0.000	0.000	0.000	0.000
60	A	174	LEU	0	0.036	0.009	9.221	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	175	GLU	-1	-0.797	-0.924	13.288	0.031	0.031	0.000	0.000	0.000	0.000
62	A	176	MET	0	-0.068	-0.026	16.660	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	177	ILE	0	-0.049	-0.003	12.736	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	178	ASP	-1	-0.776	-0.904	15.950	0.049	0.049	0.000	0.000	0.000	0.000
65	A	179	VAL	0	0.052	0.022	15.604	0.009	0.009	0.000	0.000	0.000	0.000
66	A	180	HIS	1	0.855	0.922	15.331	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	181	VAL	0	0.027	0.009	12.618	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	182	LEU	0	-0.014	0.001	11.245	0.014	0.014	0.000	0.000	0.000	0.000
69	A	183	ALA	0	0.005	-0.002	10.447	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	184	ASP	-1	-0.722	-0.838	10.920	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	185	ALA	0	0.012	0.012	7.516	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	186	PHE	0	0.002	0.002	5.942	0.019	0.019	0.000	0.000	0.000	0.000
73	A	187	LYS	1	0.833	0.905	6.941	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	188	ARG	1	0.850	0.917	5.508	0.257	0.257	0.000	0.000	0.000	0.000
75	A	189	TYR	0	0.037	-0.021	2.278	-1.798	-1.139	4.399	-1.330	-3.728	-0.003
76	A	190	LEU	0	0.009	-0.001	2.834	-1.464	-1.049	0.467	0.137	-1.020	-0.008
77	A	191	LEU	0	-0.062	-0.019	5.463	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	192	ASP	-1	-0.748	-0.830	2.607	-1.628	-0.139	0.800	-0.561	-1.728	0.002
79	A	193	LEU	0	-0.025	0.011	2.332	-7.812	-4.757	4.397	-2.524	-4.928	-0.020
80	A	194	PRO	0	0.002	0.027	3.188	1.363	1.260	0.033	0.618	-0.548	0.000
81	A	195	ASN	0	-0.058	-0.034	5.731	0.781	0.781	0.000	0.000	0.000	0.000
82	A	196	PRO	0	-0.020	-0.010	7.132	-0.251	-0.251	0.000	0.000	0.000	0.000
83	A	197	VAL	0	0.026	-0.006	8.037	0.029	0.029	0.000	0.000	0.000	0.000
84	A	198	ILE	0	-0.011	-0.001	10.091	0.077	0.077	0.000	0.000	0.000	0.000
85	A	199	PRO	0	0.007	0.008	12.306	0.018	0.018	0.000	0.000	0.000	0.000
86	A	200	ALA	0	0.067	0.024	13.716	0.073	0.073	0.000	0.000	0.000	0.000
87	A	201	ALA	0	0.012	0.014	15.664	0.051	0.051	0.000	0.000	0.000	0.000
88	A	202	VAL	0	0.036	0.022	17.089	0.037	0.037	0.000	0.000	0.000	0.000
89	A	203	TYR	0	0.021	0.005	16.859	0.034	0.034	0.000	0.000	0.000	0.000
90	A	204	SER	0	0.041	0.012	18.810	0.034	0.034	0.000	0.000	0.000	0.000
91	A	205	GLU	-1	-0.941	-0.956	21.510	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	206	MET	0	-0.044	-0.008	20.803	0.021	0.021	0.000	0.000	0.000	0.000
93	A	207	ILE	0	-0.024	0.009	21.958	0.018	0.018	0.000	0.000	0.000	0.000
94	A	208	SER	0	-0.068	-0.055	24.624	0.018	0.018	0.000	0.000	0.000	0.000
95	A	209	LEU	0	0.040	0.013	26.740	0.011	0.011	0.000	0.000	0.000	0.000
96	A	210	ALA	0	-0.013	0.005	27.160	0.009	0.009	0.000	0.000	0.000	0.000
97	A	211	PRO	0	-0.063	-0.040	28.984	0.008	0.008	0.000	0.000	0.000	0.000
98	A	212	GLU	-1	-0.956	-0.970	31.912	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	213	VAL	0	-0.080	-0.027	29.255	0.003	0.003	0.000	0.000	0.000	0.000
100	A	214	GLN	0	-0.014	-0.017	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	215	SER	0	-0.067	-0.071	33.255	0.004	0.004	0.000	0.000	0.000	0.000
102	A	216	SER	0	0.052	0.011	28.598	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	217	GLU	-1	-0.815	-0.913	28.474	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	218	GLU	-1	-0.822	-0.869	28.758	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	219	TYR	0	0.000	-0.010	24.756	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	220	ILE	0	0.023	0.003	23.799	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	221	GLN	0	-0.079	-0.058	24.240	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	222	LEU	0	-0.002	0.015	25.048	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	223	LEU	0	0.057	0.025	18.104	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	224	LYS	1	0.839	0.920	20.994	0.137	0.137	0.000	0.000	0.000	0.000
111	A	225	LYS	1	0.943	0.989	22.505	0.157	0.157	0.000	0.000	0.000	0.000
112	A	226	LEU	0	0.018	0.005	21.118	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	227	ILE	0	-0.033	-0.014	14.650	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	228	ARG	1	0.857	0.925	17.852	0.202	0.202	0.000	0.000	0.000	0.000
115	A	229	SER	0	0.032	0.027	20.515	0.028	0.028	0.000	0.000	0.000	0.000
116	A	230	PRO	0	0.003	-0.018	20.312	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	231	SER	0	-0.043	-0.010	19.498	0.010	0.010	0.000	0.000	0.000	0.000
118	A	232	ILE	0	-0.033	-0.007	15.201	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	233	PRO	0	0.006	0.010	13.085	0.033	0.033	0.000	0.000	0.000	0.000
120	A	234	HIS	0	0.064	0.023	14.718	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	235	GLN	0	0.043	0.017	10.691	0.062	0.062	0.000	0.000	0.000	0.000
122	A	236	TYR	0	-0.044	-0.028	9.475	0.024	0.024	0.000	0.000	0.000	0.000
123	A	237	TRP	0	0.027	0.007	12.281	0.033	0.033	0.000	0.000	0.000	0.000
124	A	238	LEU	0	-0.035	-0.011	13.705	0.031	0.031	0.000	0.000	0.000	0.000
125	A	239	THR	0	0.027	-0.008	7.876	0.019	0.019	0.000	0.000	0.000	0.000
126	A	240	LEU	0	-0.009	-0.006	11.097	0.040	0.040	0.000	0.000	0.000	0.000
127	A	241	GLN	0	-0.034	-0.021	13.443	0.058	0.058	0.000	0.000	0.000	0.000
128	A	242	TYR	0	0.033	0.020	11.198	0.037	0.037	0.000	0.000	0.000	0.000
129	A	243	LEU	0	-0.022	-0.010	9.143	0.039	0.039	0.000	0.000	0.000	0.000
130	A	244	LEU	0	0.006	0.005	13.289	0.032	0.032	0.000	0.000	0.000	0.000
131	A	245	LYS	1	0.884	0.953	16.942	0.194	0.194	0.000	0.000	0.000	0.000
132	A	246	HIS	1	0.801	0.889	13.479	0.129	0.129	0.000	0.000	0.000	0.000
133	A	247	PHE	0	0.000	-0.015	12.823	0.019	0.019	0.000	0.000	0.000	0.000
134	A	248	PHE	0	0.061	0.030	18.093	0.016	0.016	0.000	0.000	0.000	0.000
135	A	249	LYS	1	0.869	0.924	19.254	0.088	0.088	0.000	0.000	0.000	0.000
136	A	250	LEU	0	0.004	0.001	16.794	0.012	0.012	0.000	0.000	0.000	0.000
137	A	251	SER	0	-0.036	-0.008	21.069	0.009	0.009	0.000	0.000	0.000	0.000
138	A	252	GLN	0	-0.049	-0.029	23.707	0.010	0.010	0.000	0.000	0.000	0.000
139	A	253	THR	0	-0.017	-0.004	24.408	0.008	0.008	0.000	0.000	0.000	0.000
140	A	254	SER	0	0.009	0.004	25.489	0.003	0.003	0.000	0.000	0.000	0.000
141	A	255	SER	0	-0.064	-0.031	26.368	0.002	0.002	0.000	0.000	0.000	0.000
142	A	256	LYS	1	0.841	0.922	27.193	0.026	0.026	0.000	0.000	0.000	0.000
143	A	257	ASN	0	0.057	0.004	22.279	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	258	LEU	0	-0.030	-0.014	23.479	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	259	LEU	0	-0.051	-0.012	18.723	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	260	ASN	0	0.060	0.026	22.506	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	261	ALA	0	0.061	0.011	22.331	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	262	ARG	1	0.710	0.833	22.130	0.107	0.107	0.000	0.000	0.000	0.000
149	A	263	VAL	0	0.047	0.014	21.134	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	264	LEU	0	-0.050	-0.017	17.381	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	265	SER	0	0.006	-0.008	17.556	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	266	GLU	-1	-0.837	-0.917	18.315	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	267	ILE	0	-0.051	-0.017	14.891	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	268	PHE	0	0.008	-0.010	11.390	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	269	SER	0	0.010	0.010	13.478	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	270	PRO	0	-0.006	-0.012	14.829	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	271	MET	0	-0.057	-0.021	9.562	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	272	LEU	0	-0.026	-0.016	10.125	-0.116	-0.116	0.000	0.000	0.000	0.000
159	A	273	PHE	0	0.030	-0.003	11.886	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	274	ARG	1	0.796	0.896	5.375	1.760	1.760	0.000	0.000	0.000	0.000
161	A	275	PHE	0	0.017	0.008	12.905	0.023	0.023	0.000	0.000	0.000	0.000
162	A	276	SER	0	-0.015	-0.002	15.575	0.007	0.007	0.000	0.000	0.000	0.000
163	A	277	ALA	0	-0.025	-0.025	17.559	0.026	0.026	0.000	0.000	0.000	0.000
164	A	278	ALA	0	-0.015	0.017	20.725	0.010	0.010	0.000	0.000	0.000	0.000
165	A	279	SER	0	0.016	-0.007	22.478	0.007	0.007	0.000	0.000	0.000	0.000
166	A	280	SER	0	0.021	0.003	25.072	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	281	ASP	-1	-0.773	-0.853	26.455	-0.128	-0.128	0.000	0.000	0.000	0.000
168	A	282	ASN	0	0.010	-0.002	24.113	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	283	THR	0	-0.033	-0.023	21.050	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	284	GLU	-1	-0.795	-0.878	22.625	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	285	ASN	0	-0.049	-0.037	24.992	0.001	0.001	0.000	0.000	0.000	0.000
172	A	286	LEU	0	-0.001	-0.001	19.750	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	287	ILE	0	0.004	0.005	20.163	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	288	LYS	1	0.845	0.921	21.629	0.119	0.119	0.000	0.000	0.000	0.000
175	A	289	VAL	0	0.001	-0.003	21.066	0.004	0.004	0.000	0.000	0.000	0.000
176	A	290	ILE	0	-0.005	-0.001	17.113	0.000	0.000	0.000	0.000	0.000	0.000
177	A	291	GLU	-1	-0.791	-0.875	20.292	-0.114	-0.114	0.000	0.000	0.000	0.000
178	A	292	ILE	0	0.010	0.004	22.913	0.009	0.009	0.000	0.000	0.000	0.000
179	A	293	LEU	0	-0.005	0.020	19.768	0.005	0.005	0.000	0.000	0.000	0.000
180	A	294	ILE	0	-0.014	-0.007	18.292	0.006	0.006	0.000	0.000	0.000	0.000
181	A	295	SER	0	-0.101	-0.065	21.503	0.013	0.013	0.000	0.000	0.000	0.000
182	A	296	THR	0	-0.032	-0.034	24.433	0.007	0.007	0.000	0.000	0.000	0.000
183	A	297	GLU	-1	-0.851	-0.917	20.430	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	298	TRP	0	-0.069	-0.022	23.873	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:115:LEU)