FMO DATABASE

FMODB ID: 2JQ9R

Calculation Name: 5LSK-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSK

Chain ID: D

ChEMBL ID:

UniProt ID: Q03188

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1104079.369095
FMO2-HF: Nuclear repulsion	1030762.117968
FMO2-HF: Total energy	-73317.251127
FMO2-MP2: Total energy	-73527.70468

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(D:116:GLY)

Summations of interaction energy for fragment #1(D:116:GLY)

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.
-0.713	1.262	0.098	-0.76	-1.314	0.001

Interaction energy analysis for fragmet #1(D:116:GLY)

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 : 0.009

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	D	118	THR	0	0.034	0.005	3.014	-1.285	0.179	0.092	-0.667	-0.889	0.001
4	D	119	GLU	-1	-0.936	-0.963	3.676	-0.840	-0.329	0.006	-0.093	-0.425	0.000
5	D	120	LEU	0	-0.003	0.010	5.586	0.510	0.510	0.000	0.000	0.000	0.000
6	D	121	SER	0	-0.055	-0.003	7.899	0.292	0.292	0.000	0.000	0.000	0.000
7	D	122	ARG	1	0.922	0.958	7.641	0.616	0.616	0.000	0.000	0.000	0.000
8	D	123	SER	0	-0.032	-0.030	9.082	-0.002	-0.002	0.000	0.000	0.000	0.000
9	D	124	ILE	0	-0.017	-0.010	11.532	0.053	0.053	0.000	0.000	0.000	0.000
10	D	125	SER	0	-0.026	-0.042	15.220	0.022	0.022	0.000	0.000	0.000	0.000
11	D	126	VAL	0	0.055	0.040	18.088	0.008	0.008	0.000	0.000	0.000	0.000
12	D	127	ASP	-1	-0.917	-0.954	19.422	-0.093	-0.093	0.000	0.000	0.000	0.000
13	D	128	LEU	0	-0.040	-0.003	20.563	0.012	0.012	0.000	0.000	0.000	0.000
14	D	129	ALA	0	-0.013	-0.013	23.637	0.002	0.002	0.000	0.000	0.000	0.000
15	D	130	GLU	-1	-0.818	-0.902	19.614	-0.098	-0.098	0.000	0.000	0.000	0.000
16	D	131	SER	0	0.035	0.013	20.838	-0.010	-0.010	0.000	0.000	0.000	0.000
17	D	132	LYS	1	0.951	0.976	22.058	0.095	0.095	0.000	0.000	0.000	0.000
18	D	133	ARG	1	0.908	0.949	15.172	0.146	0.146	0.000	0.000	0.000	0.000
19	D	134	LEU	0	0.012	0.015	17.364	-0.031	-0.031	0.000	0.000	0.000	0.000
20	D	135	GLY	0	0.065	0.025	18.179	-0.007	-0.007	0.000	0.000	0.000	0.000
21	D	136	CYS	0	-0.041	-0.035	17.331	-0.012	-0.012	0.000	0.000	0.000	0.000
22	D	137	LEU	0	-0.018	0.001	11.994	-0.056	-0.056	0.000	0.000	0.000	0.000
23	D	138	LEU	0	-0.010	0.003	14.345	-0.025	-0.025	0.000	0.000	0.000	0.000
24	D	139	LEU	0	0.041	0.009	16.366	-0.009	-0.009	0.000	0.000	0.000	0.000
25	D	140	SER	0	-0.005	-0.005	12.165	-0.033	-0.033	0.000	0.000	0.000	0.000
26	D	141	SER	0	-0.034	-0.009	11.672	-0.098	-0.098	0.000	0.000	0.000	0.000
27	D	142	PHE	0	0.027	0.016	12.746	0.017	0.017	0.000	0.000	0.000	0.000
28	D	143	GLN	0	0.023	0.008	13.967	0.051	0.051	0.000	0.000	0.000	0.000
29	D	144	PHE	0	-0.007	0.005	5.097	-0.080	-0.080	0.000	0.000	0.000	0.000
30	D	145	SER	0	-0.039	-0.035	10.362	0.042	0.042	0.000	0.000	0.000	0.000
31	D	146	ILE	0	0.002	-0.005	12.333	0.030	0.030	0.000	0.000	0.000	0.000
32	D	147	GLN	0	-0.012	-0.014	10.959	0.067	0.067	0.000	0.000	0.000	0.000
33	D	148	LYS	1	0.892	0.960	7.307	0.067	0.067	0.000	0.000	0.000	0.000
34	D	149	LEU	0	-0.026	-0.018	10.817	0.071	0.071	0.000	0.000	0.000	0.000
35	D	150	GLU	-1	-0.876	-0.941	14.323	-0.217	-0.217	0.000	0.000	0.000	0.000
36	D	151	PRO	0	-0.104	-0.041	11.519	0.021	0.021	0.000	0.000	0.000	0.000
37	D	152	PHE	0	-0.047	-0.027	12.526	0.032	0.032	0.000	0.000	0.000	0.000
38	D	153	LEU	0	0.035	0.022	17.406	0.013	0.013	0.000	0.000	0.000	0.000
39	D	154	ARG	1	0.930	0.986	20.668	0.000	0.000	0.000	0.000	0.000	0.000
40	D	155	ASP	-1	-0.923	-0.962	23.856	-0.029	-0.029	0.000	0.000	0.000	0.000
41	D	156	THR	0	0.049	-0.002	25.506	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	157	LYS	1	0.855	0.887	26.846	0.047	0.047	0.000	0.000	0.000	0.000
43	D	158	GLY	0	-0.005	0.016	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	159	PHE	0	0.069	0.044	27.098	0.001	0.001	0.000	0.000	0.000	0.000
45	D	160	SER	0	0.016	0.021	25.928	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	161	LEU	0	0.003	0.008	20.190	0.002	0.002	0.000	0.000	0.000	0.000
47	D	162	GLU	-1	-0.960	-0.997	23.560	-0.107	-0.107	0.000	0.000	0.000	0.000
48	D	163	SER	0	0.022	0.017	26.028	0.000	0.000	0.000	0.000	0.000	0.000
49	D	164	PHE	0	-0.020	-0.001	19.151	0.003	0.003	0.000	0.000	0.000	0.000
50	D	165	ARG	1	1.001	0.990	20.769	0.174	0.174	0.000	0.000	0.000	0.000
51	D	166	ALA	0	0.040	0.030	23.266	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	167	LYS	1	0.956	0.986	24.664	0.067	0.067	0.000	0.000	0.000	0.000
53	D	168	ALA	0	0.055	0.053	19.959	0.000	0.000	0.000	0.000	0.000	0.000
54	D	169	SER	0	0.062	0.012	21.943	-0.014	-0.014	0.000	0.000	0.000	0.000
55	D	170	SER	0	-0.089	-0.041	23.394	0.005	0.005	0.000	0.000	0.000	0.000
56	D	171	LEU	0	0.057	0.007	22.467	0.000	0.000	0.000	0.000	0.000	0.000
57	D	172	SER	0	-0.089	-0.034	20.537	-0.005	-0.005	0.000	0.000	0.000	0.000
58	D	173	GLU	-1	-0.902	-0.964	22.245	-0.140	-0.140	0.000	0.000	0.000	0.000
59	D	174	GLU	-1	-0.972	-0.982	25.178	-0.058	-0.058	0.000	0.000	0.000	0.000
60	D	175	LEU	0	-0.026	-0.010	19.845	0.007	0.007	0.000	0.000	0.000	0.000
61	D	176	LYS	1	0.906	0.950	22.768	0.144	0.144	0.000	0.000	0.000	0.000
62	D	177	HIS	0	0.009	0.006	24.028	0.001	0.001	0.000	0.000	0.000	0.000
63	D	178	PHE	0	-0.037	-0.012	25.533	0.009	0.009	0.000	0.000	0.000	0.000
64	D	179	ALA	0	-0.034	-0.024	22.854	0.008	0.008	0.000	0.000	0.000	0.000
65	D	180	ASP	-1	-0.853	-0.941	24.899	-0.115	-0.115	0.000	0.000	0.000	0.000
66	D	181	GLY	0	-0.012	0.006	27.252	0.006	0.006	0.000	0.000	0.000	0.000
67	D	182	LEU	0	-0.006	-0.018	28.248	0.007	0.007	0.000	0.000	0.000	0.000
68	D	183	GLU	-1	-0.946	-0.970	25.872	-0.079	-0.079	0.000	0.000	0.000	0.000
69	D	184	THR	0	-0.107	-0.059	27.850	0.006	0.006	0.000	0.000	0.000	0.000
70	D	185	ASP	-1	-0.937	-0.949	31.553	-0.020	-0.020	0.000	0.000	0.000	0.000
71	D	186	GLY	0	0.068	0.011	31.137	0.004	0.004	0.000	0.000	0.000	0.000
72	D	187	THR	0	-0.068	-0.040	27.767	0.005	0.005	0.000	0.000	0.000	0.000
73	D	188	LEU	0	0.015	0.029	22.594	0.004	0.004	0.000	0.000	0.000	0.000
74	D	189	GLN	0	0.014	-0.003	25.432	0.005	0.005	0.000	0.000	0.000	0.000
75	D	190	LYS	1	0.937	0.967	27.490	0.013	0.013	0.000	0.000	0.000	0.000
76	D	191	CYS	0	-0.049	-0.018	22.187	0.008	0.008	0.000	0.000	0.000	0.000
77	D	192	PHE	0	-0.061	-0.027	21.747	0.004	0.004	0.000	0.000	0.000	0.000
78	D	193	GLU	-1	-0.966	-0.956	26.004	0.015	0.015	0.000	0.000	0.000	0.000
79	D	203	SER	0	0.044	0.006	36.656	0.001	0.001	0.000	0.000	0.000	0.000
80	D	204	LEU	0	0.028	0.019	35.896	0.001	0.001	0.000	0.000	0.000	0.000
81	D	205	GLU	-1	-0.884	-0.954	32.045	0.049	0.049	0.000	0.000	0.000	0.000
82	D	206	ALA	0	0.011	0.014	35.655	0.002	0.002	0.000	0.000	0.000	0.000
83	D	207	SER	0	0.036	0.019	37.971	0.001	0.001	0.000	0.000	0.000	0.000
84	D	208	VAL	0	-0.022	-0.016	36.602	0.001	0.001	0.000	0.000	0.000	0.000
85	D	209	ALA	0	-0.014	-0.007	36.331	0.002	0.002	0.000	0.000	0.000	0.000
86	D	210	GLU	-1	-0.904	-0.959	38.145	0.031	0.031	0.000	0.000	0.000	0.000
87	D	211	MET	0	-0.035	-0.007	41.688	0.000	0.000	0.000	0.000	0.000	0.000
88	D	212	LYS	1	0.906	0.929	34.534	-0.069	-0.069	0.000	0.000	0.000	0.000
89	D	213	GLU	-1	-0.899	-0.942	39.756	0.047	0.047	0.000	0.000	0.000	0.000
90	D	214	TYR	0	-0.037	-0.018	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
91	D	215	ILE	0	-0.024	0.003	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	216	THR	0	0.040	0.015	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	217	LYS	1	0.990	1.005	44.504	-0.033	-0.033	0.000	0.000	0.000	0.000
94	D	218	PHE	0	0.026	-0.001	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	219	SER	0	-0.084	-0.036	46.384	0.000	0.000	0.000	0.000	0.000	0.000
96	D	220	LEU	0	0.011	-0.001	45.619	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	221	GLU	-1	-0.904	-0.941	49.267	0.028	0.028	0.000	0.000	0.000	0.000
98	D	222	ARG	1	0.959	0.978	49.007	-0.041	-0.041	0.000	0.000	0.000	0.000
99	D	223	GLN	0	0.012	0.004	48.806	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	224	THR	0	-0.027	-0.022	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	225	TRP	0	-0.056	-0.025	55.063	-0.002	-0.002	0.000	0.000	0.000	0.000
102	D	226	ASP	-1	-0.915	-0.952	55.564	0.032	0.032	0.000	0.000	0.000	0.000
103	D	227	GLN	0	-0.036	-0.018	55.226	0.000	0.000	0.000	0.000	0.000	0.000
104	D	228	LEU	0	-0.012	-0.010	58.047	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	229	LEU	0	-0.012	0.005	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	230	LEU	0	0.026	-0.008	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	231	HIS	0	-0.036	-0.001	61.891	0.000	0.000	0.000	0.000	0.000	0.000
108	D	232	TYR	0	0.052	0.011	63.595	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	233	GLN	0	-0.029	-0.002	64.836	0.000	0.000	0.000	0.000	0.000	0.000
110	D	234	GLN	0	-0.030	-0.024	62.958	0.000	0.000	0.000	0.000	0.000	0.000
111	D	235	GLU	-1	-0.924	-0.951	67.620	0.020	0.020	0.000	0.000	0.000	0.000
112	D	236	ALA	0	0.018	0.010	69.313	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	237	LYS	1	0.883	0.926	70.353	-0.022	-0.022	0.000	0.000	0.000	0.000
114	D	238	GLU	-1	-0.868	-0.937	70.470	0.020	0.020	0.000	0.000	0.000	0.000
115	D	239	ILE	0	0.003	-0.006	72.429	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	240	LEU	0	-0.074	-0.031	75.027	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	241	SER	0	-0.065	-0.040	75.153	0.000	0.000	0.000	0.000	0.000	0.000
118	D	242	ARG	1	0.910	0.981	74.422	-0.018	-0.018	0.000	0.000	0.000	0.000
119	D	243	GLY	0	-0.042	-0.021	77.562	0.000	0.000	0.000	0.000	0.000	0.000
120	D	244	SER	0	-0.047	-0.009	80.759	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	245	THR	0	0.022	0.013	77.960	0.000	0.000	0.000	0.000	0.000	0.000
122	D	258	THR	0	0.006	-0.016	91.651	0.000	0.000	0.000	0.000	0.000	0.000
123	D	259	TYR	0	0.011	0.013	84.770	0.000	0.000	0.000	0.000	0.000	0.000
124	D	260	LEU	0	0.011	0.003	82.588	0.000	0.000	0.000	0.000	0.000	0.000
125	D	261	GLY	0	0.028	0.008	85.205	0.000	0.000	0.000	0.000	0.000	0.000
126	D	262	SER	0	-0.029	-0.007	86.222	0.000	0.000	0.000	0.000	0.000	0.000
127	D	263	SER	0	0.053	0.021	89.330	0.000	0.000	0.000	0.000	0.000	0.000
128	D	264	GLN	0	0.032	0.012	91.244	0.000	0.000	0.000	0.000	0.000	0.000
129	D	265	ASN	0	-0.043	-0.022	89.934	0.000	0.000	0.000	0.000	0.000	0.000
130	D	266	GLU	-1	-0.868	-0.935	92.709	0.009	0.009	0.000	0.000	0.000	0.000
131	D	267	VAL	0	0.015	-0.002	95.272	0.000	0.000	0.000	0.000	0.000	0.000
132	D	268	LEU	0	-0.083	-0.045	94.149	0.000	0.000	0.000	0.000	0.000	0.000
133	D	269	ASN	0	-0.029	-0.011	92.258	0.000	0.000	0.000	0.000	0.000	0.000
134	D	270	THR	0	-0.049	-0.004	96.571	0.000	0.000	0.000	0.000	0.000	0.000
135	D	271	LYS	1	0.953	0.991	100.084	-0.009	-0.009	0.000	0.000	0.000	0.000
136	D	272	PRO	0	-0.002	0.005	101.869	0.000	0.000	0.000	0.000	0.000	0.000
137	D	273	ASP	-1	-0.853	-0.934	105.057	0.008	0.008	0.000	0.000	0.000	0.000
138	D	274	TYR	0	0.052	0.006	104.874	0.000	0.000	0.000	0.000	0.000	0.000
139	D	275	GLN	0	0.018	0.010	106.717	0.000	0.000	0.000	0.000	0.000	0.000
140	D	276	LYS	1	0.964	0.976	107.338	-0.008	-0.008	0.000	0.000	0.000	0.000
141	D	277	ILE	0	-0.001	0.005	110.409	0.000	0.000	0.000	0.000	0.000	0.000
142	D	278	LEU	0	0.018	0.003	112.338	0.000	0.000	0.000	0.000	0.000	0.000
143	D	279	GLN	0	0.003	0.003	110.692	0.000	0.000	0.000	0.000	0.000	0.000
144	D	280	ASN	0	-0.040	-0.029	113.618	0.000	0.000	0.000	0.000	0.000	0.000
145	D	281	GLN	0	0.008	-0.003	116.377	0.000	0.000	0.000	0.000	0.000	0.000
146	D	282	SER	0	-0.002	-0.001	117.719	0.000	0.000	0.000	0.000	0.000	0.000
147	D	283	LYS	1	0.970	0.999	115.495	-0.007	-0.007	0.000	0.000	0.000	0.000
148	D	284	VAL	0	-0.043	-0.014	120.322	0.000	0.000	0.000	0.000	0.000	0.000
149	D	285	PHE	0	-0.021	-0.024	122.345	0.000	0.000	0.000	0.000	0.000	0.000
150	D	286	ASP	-1	-0.833	-0.897	122.551	0.006	0.006	0.000	0.000	0.000	0.000
151	D	287	CYS	0	-0.096	-0.058	124.304	0.000	0.000	0.000	0.000	0.000	0.000
152	D	288	MET	0	-0.004	-0.010	126.082	0.000	0.000	0.000	0.000	0.000	0.000
153	D	289	GLU	-1	-0.923	-0.956	128.206	0.006	0.006	0.000	0.000	0.000	0.000
154	D	290	LEU	0	0.002	0.016	126.581	0.000	0.000	0.000	0.000	0.000	0.000
155	D	291	VAL	0	-0.006	-0.005	129.565	0.000	0.000	0.000	0.000	0.000	0.000
156	D	292	MET	0	-0.052	-0.020	132.061	0.000	0.000	0.000	0.000	0.000	0.000
157	D	293	ASP	-1	-0.867	-0.941	133.254	0.005	0.005	0.000	0.000	0.000	0.000
158	D	294	GLU	-1	-0.983	-0.986	133.615	0.005	0.005	0.000	0.000	0.000	0.000
159	D	295	LEU	0	-0.024	-0.014	136.071	0.000	0.000	0.000	0.000	0.000	0.000
160	D	296	GLN	0	-0.019	-0.026	138.164	0.000	0.000	0.000	0.000	0.000	0.000
161	D	297	GLY	0	0.019	0.011	139.150	0.000	0.000	0.000	0.000	0.000	0.000
162	D	298	SER	0	-0.020	-0.019	139.524	0.000	0.000	0.000	0.000	0.000	0.000
163	D	299	VAL	0	-0.029	-0.008	142.082	0.000	0.000	0.000	0.000	0.000	0.000
164	D	300	LYS	1	0.949	0.974	144.072	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	301	GLN	0	-0.018	0.004	143.962	0.000	0.000	0.000	0.000	0.000	0.000
166	D	302	LEU	0	-0.010	-0.002	145.962	0.000	0.000	0.000	0.000	0.000	0.000
167	D	303	GLN	0	-0.026	-0.015	148.100	0.000	0.000	0.000	0.000	0.000	0.000
168	D	304	ALA	0	0.016	0.006	149.563	0.000	0.000	0.000	0.000	0.000	0.000
169	D	305	PHE	0	0.038	0.025	150.860	0.000	0.000	0.000	0.000	0.000	0.000
170	D	306	MET	0	-0.012	-0.003	151.376	0.000	0.000	0.000	0.000	0.000	0.000
171	D	307	ASP	-1	-0.882	-0.947	154.152	0.004	0.004	0.000	0.000	0.000	0.000
172	D	308	GLU	-1	-0.971	-0.986	154.766	0.004	0.004	0.000	0.000	0.000	0.000
173	D	309	SER	0	-0.050	-0.039	155.973	0.000	0.000	0.000	0.000	0.000	0.000
174	D	310	THR	0	-0.039	-0.014	158.207	0.000	0.000	0.000	0.000	0.000	0.000
175	D	311	GLN	0	-0.023	-0.005	159.916	0.000	0.000	0.000	0.000	0.000	0.000
176	D	312	CYS	0	-0.035	-0.025	160.985	0.000	0.000	0.000	0.000	0.000	0.000
177	D	313	PHE	0	0.000	-0.016	160.860	0.000	0.000	0.000	0.000	0.000	0.000
178	D	314	GLN	0	0.024	0.028	164.315	0.000	0.000	0.000	0.000	0.000	0.000
179	D	315	LYS	1	0.860	0.926	164.714	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	316	VAL	0	-0.013	0.004	167.577	0.000	0.000	0.000	0.000	0.000	0.000
181	D	317	SER	0	-0.053	-0.010	169.984	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:116:GLY)