FMO DATABASE

FMODB ID: 6N2KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1104833.169844
FMO2-HF: Nuclear repulsion	1031514.689461
FMO2-HF: Total energy	-73318.480383
FMO2-MP2: Total energy	-73528.896324

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.
-0.272	1.579	0.059	-0.719	-1.192	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 : 0.034 / 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	D	118	THR	0	0.040	0.014	3.156	-1.190	0.248	0.053	-0.638	-0.853	0.001
4	D	119	GLU	-1	-0.856	-0.907	3.669	-0.548	-0.135	0.006	-0.081	-0.339	0.000
5	D	120	LEU	0	-0.013	-0.004	5.586	0.493	0.493	0.000	0.000	0.000	0.000
6	D	121	SER	0	-0.047	0.000	7.898	0.291	0.291	0.000	0.000	0.000	0.000
7	D	122	ARG	1	0.838	0.898	7.778	0.616	0.616	0.000	0.000	0.000	0.000
8	D	123	SER	0	-0.016	-0.016	9.059	0.015	0.015	0.000	0.000	0.000	0.000
9	D	124	ILE	0	-0.015	-0.013	11.533	0.052	0.052	0.000	0.000	0.000	0.000
10	D	125	SER	0	-0.041	-0.026	15.220	0.020	0.020	0.000	0.000	0.000	0.000
11	D	126	VAL	0	0.046	0.014	18.002	0.008	0.008	0.000	0.000	0.000	0.000
12	D	127	ASP	-1	-0.911	-0.949	19.422	-0.091	-0.091	0.000	0.000	0.000	0.000
13	D	128	LEU	0	-0.034	-0.008	20.900	0.011	0.011	0.000	0.000	0.000	0.000
14	D	129	ALA	0	-0.018	-0.013	23.637	0.001	0.001	0.000	0.000	0.000	0.000
15	D	130	GLU	-1	-0.766	-0.859	19.444	-0.104	-0.104	0.000	0.000	0.000	0.000
16	D	131	SER	0	-0.010	-0.008	20.838	-0.008	-0.008	0.000	0.000	0.000	0.000
17	D	132	LYS	1	0.880	0.924	22.058	0.091	0.091	0.000	0.000	0.000	0.000
18	D	133	ARG	1	0.861	0.917	14.964	0.137	0.137	0.000	0.000	0.000	0.000
19	D	134	LEU	0	0.015	0.013	17.364	-0.031	-0.031	0.000	0.000	0.000	0.000
20	D	135	GLY	0	0.061	0.023	18.179	-0.008	-0.008	0.000	0.000	0.000	0.000
21	D	136	CYS	0	-0.035	-0.027	17.316	-0.012	-0.012	0.000	0.000	0.000	0.000
22	D	137	LEU	0	-0.010	0.012	11.646	-0.058	-0.058	0.000	0.000	0.000	0.000
23	D	138	LEU	0	-0.001	0.007	14.345	-0.027	-0.027	0.000	0.000	0.000	0.000
24	D	139	LEU	0	0.030	0.009	16.366	-0.010	-0.010	0.000	0.000	0.000	0.000
25	D	140	SER	0	-0.014	-0.020	12.216	-0.029	-0.029	0.000	0.000	0.000	0.000
26	D	141	SER	0	-0.004	-0.001	11.671	-0.093	-0.093	0.000	0.000	0.000	0.000
27	D	142	PHE	0	-0.028	-0.005	12.746	0.015	0.015	0.000	0.000	0.000	0.000
28	D	143	GLN	0	0.040	0.014	14.069	0.029	0.029	0.000	0.000	0.000	0.000
29	D	144	PHE	0	-0.006	0.006	4.967	-0.073	-0.073	0.000	0.000	0.000	0.000
30	D	145	SER	0	-0.050	-0.038	10.345	0.040	0.040	0.000	0.000	0.000	0.000
31	D	146	ILE	0	0.008	-0.001	12.312	0.030	0.030	0.000	0.000	0.000	0.000
32	D	147	GLN	0	-0.002	-0.014	11.203	0.057	0.057	0.000	0.000	0.000	0.000
33	D	148	LYS	1	0.851	0.938	7.444	0.134	0.134	0.000	0.000	0.000	0.000
34	D	149	LEU	0	-0.006	-0.002	10.803	0.073	0.073	0.000	0.000	0.000	0.000
35	D	150	GLU	-1	-0.786	-0.877	14.301	-0.213	-0.213	0.000	0.000	0.000	0.000
36	D	151	PRO	0	-0.096	-0.044	11.480	0.024	0.024	0.000	0.000	0.000	0.000
37	D	152	PHE	0	-0.032	-0.019	12.684	0.029	0.029	0.000	0.000	0.000	0.000
38	D	153	LEU	0	0.045	0.027	17.398	0.013	0.013	0.000	0.000	0.000	0.000
39	D	154	ARG	1	0.882	0.948	20.660	0.013	0.013	0.000	0.000	0.000	0.000
40	D	155	ASP	-1	-0.875	-0.931	23.850	-0.032	-0.032	0.000	0.000	0.000	0.000
41	D	156	THR	0	0.041	0.021	25.498	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	157	LYS	1	0.857	0.879	26.592	0.052	0.052	0.000	0.000	0.000	0.000
43	D	158	GLY	0	-0.004	0.018	29.996	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	159	PHE	0	0.081	0.048	27.150	0.001	0.001	0.000	0.000	0.000	0.000
45	D	160	SER	0	0.012	0.007	26.204	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	161	LEU	0	-0.007	0.006	19.993	0.001	0.001	0.000	0.000	0.000	0.000
47	D	162	GLU	-1	-0.942	-0.987	23.554	-0.110	-0.110	0.000	0.000	0.000	0.000
48	D	163	SER	0	-0.004	0.007	26.023	0.000	0.000	0.000	0.000	0.000	0.000
49	D	164	PHE	0	0.003	0.008	19.208	0.003	0.003	0.000	0.000	0.000	0.000
50	D	165	ARG	1	0.896	0.918	18.753	0.201	0.201	0.000	0.000	0.000	0.000
51	D	166	ALA	0	0.037	0.039	23.257	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	167	LYS	1	0.945	0.979	24.724	0.073	0.073	0.000	0.000	0.000	0.000
53	D	168	ALA	0	0.042	0.027	19.896	0.000	0.000	0.000	0.000	0.000	0.000
54	D	169	SER	0	0.051	-0.002	21.928	-0.014	-0.014	0.000	0.000	0.000	0.000
55	D	170	SER	0	-0.072	-0.021	23.382	0.006	0.006	0.000	0.000	0.000	0.000
56	D	171	LEU	0	0.054	0.012	22.415	0.000	0.000	0.000	0.000	0.000	0.000
57	D	172	SER	0	-0.068	-0.027	20.449	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	173	GLU	-1	-0.890	-0.957	22.229	-0.146	-0.146	0.000	0.000	0.000	0.000
59	D	174	GLU	-1	-0.978	-0.985	25.168	-0.064	-0.064	0.000	0.000	0.000	0.000
60	D	175	LEU	0	-0.027	-0.012	19.869	0.006	0.006	0.000	0.000	0.000	0.000
61	D	176	LYS	1	0.859	0.916	22.658	0.143	0.143	0.000	0.000	0.000	0.000
62	D	177	HIS	0	0.009	0.002	24.028	0.002	0.002	0.000	0.000	0.000	0.000
63	D	178	PHE	0	-0.036	-0.012	25.428	0.010	0.010	0.000	0.000	0.000	0.000
64	D	179	ALA	0	-0.022	-0.019	22.866	0.008	0.008	0.000	0.000	0.000	0.000
65	D	180	ASP	-1	-0.822	-0.902	24.899	-0.117	-0.117	0.000	0.000	0.000	0.000
66	D	181	GLY	0	-0.023	-0.001	27.252	0.007	0.007	0.000	0.000	0.000	0.000
67	D	182	LEU	0	0.001	-0.015	28.135	0.007	0.007	0.000	0.000	0.000	0.000
68	D	183	GLU	-1	-0.806	-0.884	25.541	-0.086	-0.086	0.000	0.000	0.000	0.000
69	D	184	THR	0	-0.101	-0.054	27.850	0.006	0.006	0.000	0.000	0.000	0.000
70	D	185	ASP	-1	-0.892	-0.935	31.553	-0.023	-0.023	0.000	0.000	0.000	0.000
71	D	186	GLY	0	0.037	-0.003	31.164	0.004	0.004	0.000	0.000	0.000	0.000
72	D	187	THR	0	-0.016	-0.017	28.093	0.004	0.004	0.000	0.000	0.000	0.000
73	D	188	LEU	0	-0.026	0.012	22.884	0.004	0.004	0.000	0.000	0.000	0.000
74	D	189	GLN	0	-0.021	-0.019	25.432	0.007	0.007	0.000	0.000	0.000	0.000
75	D	190	LYS	1	0.919	0.962	27.490	0.019	0.019	0.000	0.000	0.000	0.000
76	D	191	CYS	0	-0.057	-0.027	22.307	0.008	0.008	0.000	0.000	0.000	0.000
77	D	192	PHE	0	-0.056	-0.023	21.455	0.004	0.004	0.000	0.000	0.000	0.000
78	D	193	GLU	-1	-0.962	-0.953	26.004	0.013	0.013	0.000	0.000	0.000	0.000
79	D	203	SER	0	0.045	0.009	36.423	0.001	0.001	0.000	0.000	0.000	0.000
80	D	204	LEU	0	0.035	0.021	35.786	0.001	0.001	0.000	0.000	0.000	0.000
81	D	205	GLU	-1	-0.897	-0.957	31.758	0.046	0.046	0.000	0.000	0.000	0.000
82	D	206	ALA	0	0.014	0.013	35.654	0.002	0.002	0.000	0.000	0.000	0.000
83	D	207	SER	0	0.051	0.025	37.970	0.001	0.001	0.000	0.000	0.000	0.000
84	D	208	VAL	0	-0.042	-0.023	36.493	0.001	0.001	0.000	0.000	0.000	0.000
85	D	209	ALA	0	-0.022	-0.011	36.302	0.002	0.002	0.000	0.000	0.000	0.000
86	D	210	GLU	-1	-0.888	-0.950	38.144	0.030	0.030	0.000	0.000	0.000	0.000
87	D	211	MET	0	-0.037	-0.012	41.679	0.000	0.000	0.000	0.000	0.000	0.000
88	D	212	LYS	1	0.915	0.937	34.394	-0.066	-0.066	0.000	0.000	0.000	0.000
89	D	213	GLU	-1	-0.901	-0.939	39.790	0.047	0.047	0.000	0.000	0.000	0.000
90	D	214	TYR	0	-0.017	-0.021	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
91	D	215	ILE	0	-0.012	0.008	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	216	THR	0	0.030	0.018	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	217	LYS	1	0.956	0.992	44.503	-0.033	-0.033	0.000	0.000	0.000	0.000
94	D	218	PHE	0	0.013	-0.003	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	219	SER	0	-0.070	-0.037	46.370	0.000	0.000	0.000	0.000	0.000	0.000
96	D	220	LEU	0	0.022	0.009	45.666	0.000	0.000	0.000	0.000	0.000	0.000
97	D	221	GLU	-1	-0.885	-0.928	49.266	0.027	0.027	0.000	0.000	0.000	0.000
98	D	222	ARG	1	0.943	0.973	48.612	-0.040	-0.040	0.000	0.000	0.000	0.000
99	D	223	GLN	0	0.017	0.011	49.152	0.000	0.000	0.000	0.000	0.000	0.000
100	D	224	THR	0	-0.035	-0.028	52.843	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	225	TRP	0	-0.065	-0.042	55.062	-0.002	-0.002	0.000	0.000	0.000	0.000
102	D	226	ASP	-1	-0.916	-0.952	55.193	0.032	0.032	0.000	0.000	0.000	0.000
103	D	227	GLN	0	-0.034	-0.020	55.108	0.000	0.000	0.000	0.000	0.000	0.000
104	D	228	LEU	0	-0.011	-0.006	58.046	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	229	LEU	0	-0.005	0.004	60.489	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	230	LEU	0	0.015	-0.010	59.078	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	231	HIS	0	-0.041	0.000	61.880	0.000	0.000	0.000	0.000	0.000	0.000
108	D	232	TYR	0	0.038	0.007	63.594	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	233	GLN	0	-0.025	-0.002	65.180	0.000	0.000	0.000	0.000	0.000	0.000
110	D	234	GLN	0	-0.025	-0.022	62.737	0.000	0.000	0.000	0.000	0.000	0.000
111	D	235	GLU	-1	-0.905	-0.948	67.618	0.020	0.020	0.000	0.000	0.000	0.000
112	D	236	ALA	0	0.011	0.005	69.313	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	237	LYS	1	0.899	0.935	70.488	-0.021	-0.021	0.000	0.000	0.000	0.000
114	D	238	GLU	-1	-0.824	-0.891	70.413	0.020	0.020	0.000	0.000	0.000	0.000
115	D	239	ILE	0	0.016	0.000	72.428	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	240	LEU	0	-0.070	-0.032	75.023	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	241	SER	0	-0.062	-0.032	75.147	0.000	0.000	0.000	0.000	0.000	0.000
118	D	242	ARG	1	0.857	0.930	73.604	-0.019	-0.019	0.000	0.000	0.000	0.000
119	D	243	GLY	0	-0.037	-0.022	77.561	0.000	0.000	0.000	0.000	0.000	0.000
120	D	244	SER	0	-0.021	-0.001	80.779	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	245	THR	0	-0.031	-0.007	77.869	0.000	0.000	0.000	0.000	0.000	0.000
122	D	258	THR	0	-0.003	-0.015	91.638	0.000	0.000	0.000	0.000	0.000	0.000
123	D	259	TYR	0	0.015	0.009	84.997	0.000	0.000	0.000	0.000	0.000	0.000
124	D	260	LEU	0	0.010	0.003	82.393	0.000	0.000	0.000	0.000	0.000	0.000
125	D	261	GLY	0	0.036	0.012	85.204	0.000	0.000	0.000	0.000	0.000	0.000
126	D	262	SER	0	-0.035	-0.010	86.222	0.000	0.000	0.000	0.000	0.000	0.000
127	D	263	SER	0	0.069	0.028	89.329	0.000	0.000	0.000	0.000	0.000	0.000
128	D	264	GLN	0	0.020	0.003	91.243	0.000	0.000	0.000	0.000	0.000	0.000
129	D	265	ASN	0	-0.039	-0.018	90.153	0.000	0.000	0.000	0.000	0.000	0.000
130	D	266	GLU	-1	-0.872	-0.930	92.708	0.009	0.009	0.000	0.000	0.000	0.000
131	D	267	VAL	0	0.009	-0.003	95.271	0.000	0.000	0.000	0.000	0.000	0.000
132	D	268	LEU	0	-0.076	-0.045	94.053	0.000	0.000	0.000	0.000	0.000	0.000
133	D	269	ASN	0	-0.038	-0.020	92.211	0.000	0.000	0.000	0.000	0.000	0.000
134	D	270	THR	0	-0.037	0.007	96.570	0.000	0.000	0.000	0.000	0.000	0.000
135	D	271	LYS	1	0.955	0.983	100.083	-0.009	-0.009	0.000	0.000	0.000	0.000
136	D	272	PRO	0	0.006	0.009	101.868	0.000	0.000	0.000	0.000	0.000	0.000
137	D	273	ASP	-1	-0.795	-0.895	105.057	0.008	0.008	0.000	0.000	0.000	0.000
138	D	274	TYR	0	0.045	0.007	104.993	0.000	0.000	0.000	0.000	0.000	0.000
139	D	275	GLN	0	0.022	0.009	106.972	0.000	0.000	0.000	0.000	0.000	0.000
140	D	276	LYS	1	0.869	0.923	107.169	-0.008	-0.008	0.000	0.000	0.000	0.000
141	D	277	ILE	0	0.007	0.006	110.409	0.000	0.000	0.000	0.000	0.000	0.000
142	D	278	LEU	0	0.013	0.002	112.299	0.000	0.000	0.000	0.000	0.000	0.000
143	D	279	GLN	0	0.019	0.006	109.945	0.000	0.000	0.000	0.000	0.000	0.000
144	D	280	ASN	0	-0.026	-0.024	113.208	0.000	0.000	0.000	0.000	0.000	0.000
145	D	281	GLN	0	0.024	0.007	116.376	0.000	0.000	0.000	0.000	0.000	0.000
146	D	282	SER	0	-0.007	-0.005	117.853	0.000	0.000	0.000	0.000	0.000	0.000
147	D	283	LYS	1	0.940	0.989	115.247	-0.007	-0.007	0.000	0.000	0.000	0.000
148	D	284	VAL	0	-0.046	-0.015	120.318	0.000	0.000	0.000	0.000	0.000	0.000
149	D	285	PHE	0	-0.019	-0.022	122.344	0.000	0.000	0.000	0.000	0.000	0.000
150	D	286	ASP	-1	-0.829	-0.899	122.226	0.006	0.006	0.000	0.000	0.000	0.000
151	D	287	CYS	0	-0.069	-0.046	124.204	0.000	0.000	0.000	0.000	0.000	0.000
152	D	288	MET	0	-0.028	-0.014	126.081	0.000	0.000	0.000	0.000	0.000	0.000
153	D	289	GLU	-1	-0.923	-0.957	128.205	0.006	0.006	0.000	0.000	0.000	0.000
154	D	290	LEU	0	0.010	0.011	126.733	0.000	0.000	0.000	0.000	0.000	0.000
155	D	291	VAL	0	0.005	0.001	129.592	0.000	0.000	0.000	0.000	0.000	0.000
156	D	292	MET	0	-0.059	-0.021	132.060	0.000	0.000	0.000	0.000	0.000	0.000
157	D	293	ASP	-1	-0.873	-0.943	133.660	0.005	0.005	0.000	0.000	0.000	0.000
158	D	294	GLU	-1	-0.983	-0.985	133.276	0.005	0.005	0.000	0.000	0.000	0.000
159	D	295	LEU	0	-0.020	-0.007	136.070	0.000	0.000	0.000	0.000	0.000	0.000
160	D	296	GLN	0	-0.024	-0.029	138.162	0.000	0.000	0.000	0.000	0.000	0.000
161	D	297	GLY	0	0.025	0.014	139.151	0.000	0.000	0.000	0.000	0.000	0.000
162	D	298	SER	0	-0.034	-0.028	139.469	0.000	0.000	0.000	0.000	0.000	0.000
163	D	299	VAL	0	-0.026	-0.010	142.081	0.000	0.000	0.000	0.000	0.000	0.000
164	D	300	LYS	1	0.945	0.974	143.840	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	301	GLN	0	-0.013	0.004	143.953	0.000	0.000	0.000	0.000	0.000	0.000
166	D	302	LEU	0	-0.016	-0.002	145.961	0.000	0.000	0.000	0.000	0.000	0.000
167	D	303	GLN	0	-0.042	-0.041	148.099	0.000	0.000	0.000	0.000	0.000	0.000
168	D	304	ALA	0	0.015	0.005	149.563	0.000	0.000	0.000	0.000	0.000	0.000
169	D	305	PHE	0	0.031	0.023	150.857	0.000	0.000	0.000	0.000	0.000	0.000
170	D	306	MET	0	-0.016	0.010	150.902	0.000	0.000	0.000	0.000	0.000	0.000
171	D	307	ASP	-1	-0.856	-0.920	153.978	0.004	0.004	0.000	0.000	0.000	0.000
172	D	308	GLU	-1	-0.958	-0.980	154.590	0.004	0.004	0.000	0.000	0.000	0.000
173	D	309	SER	0	-0.035	-0.045	155.863	0.000	0.000	0.000	0.000	0.000	0.000
174	D	310	THR	0	-0.031	-0.011	158.210	0.000	0.000	0.000	0.000	0.000	0.000
175	D	311	GLN	0	-0.029	-0.006	159.917	0.000	0.000	0.000	0.000	0.000	0.000
176	D	312	CYS	0	-0.019	-0.021	160.914	0.000	0.000	0.000	0.000	0.000	0.000
177	D	313	PHE	0	0.007	-0.009	160.370	0.000	0.000	0.000	0.000	0.000	0.000
178	D	314	GLN	0	0.045	0.041	164.314	0.000	0.000	0.000	0.000	0.000	0.000
179	D	315	LYS	1	0.784	0.891	164.713	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	316	VAL	0	-0.003	0.003	167.555	0.000	0.000	0.000	0.000	0.000	0.000
181	D	317	SER	0	-0.048	-0.007	169.983	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)