FMO DATABASE

FMODB ID: 2LKLR

Calculation Name: 1G3N-C-Xray372

Preferred Name: Cyclin-dependent kinase 6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1G3N

Chain ID: C

ChEMBL ID: CHEMBL2508

UniProt ID: Q00534

Base Structure: X-ray

Registration Date: 2023-09-26

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2908111.064365
FMO2-HF: Nuclear repulsion	2816660.608637
FMO2-HF: Total energy	-91450.455728
FMO2-MP2: Total energy	-91717.968923

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(C:16:LEU)

Summations of interaction energy for fragment #1(C:16: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.
-1.896	1.218	0.186	-0.874	-2.426	0.001

Interaction energy analysis for fragmet #1(C:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	C	18	GLU	-1	-0.846	-0.932	3.804	-1.980	-0.421	-0.009	-0.587	-0.963	0.002
4	C	19	ASP	-1	-0.872	-0.945	2.781	-2.815	-1.760	0.187	-0.221	-1.021	-0.001
5	C	20	ARG	1	0.892	0.954	3.469	1.656	2.156	0.008	-0.066	-0.442	0.000
6	C	21	ILE	0	0.019	0.017	5.410	0.443	0.443	0.000	0.000	0.000	0.000
7	C	22	PHE	0	0.023	0.015	8.229	0.170	0.170	0.000	0.000	0.000	0.000
8	C	23	TYR	0	-0.009	-0.019	8.157	0.089	0.089	0.000	0.000	0.000	0.000
9	C	24	ASN	0	0.028	0.011	9.383	0.131	0.131	0.000	0.000	0.000	0.000
10	C	25	ILE	0	-0.026	-0.014	11.803	0.097	0.097	0.000	0.000	0.000	0.000
11	C	26	LEU	0	0.025	0.003	12.311	0.063	0.063	0.000	0.000	0.000	0.000
12	C	27	GLU	-1	-0.921	-0.950	14.160	-0.345	-0.345	0.000	0.000	0.000	0.000
13	C	28	ILE	0	-0.116	-0.049	16.358	0.045	0.045	0.000	0.000	0.000	0.000
14	C	29	GLU	-1	-0.706	-0.847	17.859	-0.183	-0.183	0.000	0.000	0.000	0.000
15	C	30	PRO	0	0.011	0.002	19.605	0.027	0.027	0.000	0.000	0.000	0.000
16	C	31	ARG	1	0.863	0.938	20.751	0.176	0.176	0.000	0.000	0.000	0.000
17	C	32	PHE	0	-0.074	-0.041	20.981	0.013	0.013	0.000	0.000	0.000	0.000
18	C	33	LEU	0	-0.012	0.023	24.445	0.007	0.007	0.000	0.000	0.000	0.000
19	C	34	THR	0	-0.074	-0.029	26.883	0.008	0.008	0.000	0.000	0.000	0.000
20	C	35	SER	0	0.016	-0.006	30.544	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	36	ASP	-1	-0.824	-0.916	33.497	-0.040	-0.040	0.000	0.000	0.000	0.000
22	C	37	SER	0	-0.064	-0.045	36.068	0.004	0.004	0.000	0.000	0.000	0.000
23	C	38	VAL	0	0.036	0.025	37.119	0.003	0.003	0.000	0.000	0.000	0.000
24	C	39	PHE	0	0.051	0.003	37.681	0.003	0.003	0.000	0.000	0.000	0.000
25	C	40	GLY	0	-0.011	-0.001	42.220	0.001	0.001	0.000	0.000	0.000	0.000
26	C	41	THR	0	-0.059	-0.017	42.211	0.001	0.001	0.000	0.000	0.000	0.000
27	C	42	PHE	0	0.008	0.014	40.116	0.002	0.002	0.000	0.000	0.000	0.000
28	C	43	GLN	0	0.018	0.006	40.591	0.004	0.004	0.000	0.000	0.000	0.000
29	C	44	GLN	0	-0.030	0.004	44.033	0.001	0.001	0.000	0.000	0.000	0.000
30	C	45	SER	0	-0.054	-0.037	47.501	0.002	0.002	0.000	0.000	0.000	0.000
31	C	46	LEU	0	-0.019	-0.012	42.529	0.002	0.002	0.000	0.000	0.000	0.000
32	C	47	THR	0	0.033	-0.003	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	48	SER	0	0.085	0.041	39.324	0.002	0.002	0.000	0.000	0.000	0.000
34	C	49	HIS	0	0.037	0.013	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	50	MET	0	-0.031	0.000	42.970	0.001	0.001	0.000	0.000	0.000	0.000
36	C	51	ARG	1	0.773	0.868	33.541	0.033	0.033	0.000	0.000	0.000	0.000
37	C	52	LYS	1	0.960	0.992	37.762	0.030	0.030	0.000	0.000	0.000	0.000
38	C	53	LEU	0	0.012	0.020	39.523	0.002	0.002	0.000	0.000	0.000	0.000
39	C	54	LEU	0	-0.019	0.012	39.379	0.002	0.002	0.000	0.000	0.000	0.000
40	C	55	GLY	0	0.062	0.014	36.664	0.002	0.002	0.000	0.000	0.000	0.000
41	C	56	THR	0	-0.019	-0.021	36.295	0.002	0.002	0.000	0.000	0.000	0.000
42	C	57	TRP	0	-0.029	-0.010	38.131	0.002	0.002	0.000	0.000	0.000	0.000
43	C	58	MET	0	-0.043	-0.020	34.516	0.001	0.001	0.000	0.000	0.000	0.000
44	C	59	PHE	0	0.031	-0.001	31.677	0.004	0.004	0.000	0.000	0.000	0.000
45	C	60	SER	0	-0.062	-0.026	35.169	0.004	0.004	0.000	0.000	0.000	0.000
46	C	61	VAL	0	0.027	0.012	37.116	0.003	0.003	0.000	0.000	0.000	0.000
47	C	62	CYS	0	-0.009	0.005	32.409	0.002	0.002	0.000	0.000	0.000	0.000
48	C	63	GLN	0	0.016	0.008	29.294	0.006	0.006	0.000	0.000	0.000	0.000
49	C	64	GLU	-1	-0.938	-0.949	33.588	0.022	0.022	0.000	0.000	0.000	0.000
50	C	65	TYR	0	-0.039	0.002	36.736	0.004	0.004	0.000	0.000	0.000	0.000
51	C	66	ASN	0	-0.104	-0.074	33.560	0.003	0.003	0.000	0.000	0.000	0.000
52	C	67	LEU	0	-0.048	-0.016	30.870	0.003	0.003	0.000	0.000	0.000	0.000
53	C	68	GLU	-1	-0.803	-0.925	25.234	0.051	0.051	0.000	0.000	0.000	0.000
54	C	69	PRO	0	0.035	0.011	24.360	-0.008	-0.008	0.000	0.000	0.000	0.000
55	C	70	ASN	0	0.036	0.020	20.763	-0.020	-0.020	0.000	0.000	0.000	0.000
56	C	71	VAL	0	0.026	0.029	24.923	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	72	VAL	0	0.048	0.010	28.259	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	73	ALA	0	-0.003	-0.006	25.274	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	74	LEU	0	-0.026	0.001	25.268	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	75	ALA	0	0.003	-0.008	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	76	LEU	0	-0.006	-0.015	30.221	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	77	ASN	0	0.034	0.029	26.744	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	78	LEU	0	-0.015	-0.007	29.463	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	79	LEU	0	0.047	0.002	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	80	ASP	-1	-0.813	-0.907	32.170	-0.037	-0.037	0.000	0.000	0.000	0.000
66	C	81	ARG	1	0.845	0.920	27.638	0.051	0.051	0.000	0.000	0.000	0.000
67	C	82	LEU	0	-0.040	-0.005	32.379	0.000	0.000	0.000	0.000	0.000	0.000
68	C	83	LEU	0	-0.061	-0.037	35.549	0.001	0.001	0.000	0.000	0.000	0.000
69	C	84	LEU	0	0.025	0.009	32.119	0.000	0.000	0.000	0.000	0.000	0.000
70	C	85	ILE	0	-0.044	-0.015	35.020	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	86	LYS	1	0.867	0.943	38.103	0.022	0.022	0.000	0.000	0.000	0.000
72	C	87	GLN	0	-0.067	-0.014	40.839	0.001	0.001	0.000	0.000	0.000	0.000
73	C	88	VAL	0	-0.010	-0.006	41.119	0.002	0.002	0.000	0.000	0.000	0.000
74	C	89	SER	0	0.011	0.004	44.210	0.000	0.000	0.000	0.000	0.000	0.000
75	C	90	LYS	1	1.012	0.980	46.433	0.015	0.015	0.000	0.000	0.000	0.000
76	C	91	GLU	-1	-0.980	-0.992	47.907	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	92	HIS	0	0.043	0.020	46.090	0.002	0.002	0.000	0.000	0.000	0.000
78	C	93	PHE	0	0.021	0.028	40.051	0.000	0.000	0.000	0.000	0.000	0.000
79	C	94	GLN	0	0.075	0.022	42.283	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.936	0.992	41.884	0.007	0.007	0.000	0.000	0.000	0.000
81	C	96	THR	0	-0.017	-0.011	39.161	0.001	0.001	0.000	0.000	0.000	0.000
82	C	97	GLY	0	0.031	0.007	37.839	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	98	SER	0	-0.016	-0.013	37.300	0.002	0.002	0.000	0.000	0.000	0.000
84	C	99	ALA	0	-0.006	0.001	37.729	0.002	0.002	0.000	0.000	0.000	0.000
85	C	100	CYS	0	-0.058	-0.006	33.749	0.000	0.000	0.000	0.000	0.000	0.000
86	C	101	LEU	0	0.041	0.023	33.224	0.001	0.001	0.000	0.000	0.000	0.000
87	C	102	LEU	0	-0.030	-0.004	33.627	0.004	0.004	0.000	0.000	0.000	0.000
88	C	103	VAL	0	0.014	-0.001	31.250	0.003	0.003	0.000	0.000	0.000	0.000
89	C	104	ALA	0	0.004	0.001	29.585	0.002	0.002	0.000	0.000	0.000	0.000
90	C	105	SER	0	-0.004	0.004	28.874	0.004	0.004	0.000	0.000	0.000	0.000
91	C	106	LYS	1	0.830	0.919	30.058	-0.008	-0.008	0.000	0.000	0.000	0.000
92	C	107	LEU	0	-0.046	-0.020	26.478	0.004	0.004	0.000	0.000	0.000	0.000
93	C	108	ARG	1	0.729	0.853	21.068	0.010	0.010	0.000	0.000	0.000	0.000
94	C	109	SER	0	0.032	0.041	25.935	0.005	0.005	0.000	0.000	0.000	0.000
95	C	110	LEU	0	-0.033	-0.021	26.125	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	111	THR	0	-0.036	-0.022	29.120	0.001	0.001	0.000	0.000	0.000	0.000
97	C	112	PRO	0	-0.045	-0.007	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	113	ILE	0	0.063	0.042	33.429	0.000	0.000	0.000	0.000	0.000	0.000
99	C	114	SER	0	0.003	-0.009	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	115	THR	0	0.071	0.014	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	116	SER	0	-0.013	-0.011	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	117	SER	0	0.004	0.021	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	118	LEU	0	0.052	0.020	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	119	CYS	0	-0.046	-0.029	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	120	TYR	0	0.033	0.034	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	121	ALA	0	0.015	0.014	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	122	ALA	0	-0.047	-0.014	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	123	ALA	0	-0.032	0.006	45.854	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	124	ASP	-1	-0.965	-0.987	48.437	0.005	0.005	0.000	0.000	0.000	0.000
110	C	125	SER	0	-0.088	-0.054	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	126	PHE	0	0.019	-0.002	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	127	SER	0	0.077	0.042	48.700	0.002	0.002	0.000	0.000	0.000	0.000
113	C	128	ARG	1	0.983	0.958	44.889	-0.013	-0.013	0.000	0.000	0.000	0.000
114	C	129	GLN	0	-0.070	-0.037	45.816	0.001	0.001	0.000	0.000	0.000	0.000
115	C	130	GLU	-1	-0.820	-0.922	46.342	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	131	LEU	0	-0.030	0.002	40.655	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	132	ILE	0	-0.005	-0.010	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	133	ASP	-1	-0.926	-0.970	42.263	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	134	GLN	0	-0.054	-0.034	41.568	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	135	GLU	-1	-0.863	-0.927	36.634	0.001	0.001	0.000	0.000	0.000	0.000
121	C	136	LYS	1	0.962	0.978	38.127	0.003	0.003	0.000	0.000	0.000	0.000
122	C	137	GLU	-1	-0.891	-0.961	39.402	-0.021	-0.021	0.000	0.000	0.000	0.000
123	C	138	LEU	0	0.027	0.013	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	139	LEU	0	-0.036	-0.027	33.491	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	140	GLU	-1	-0.949	-0.968	35.234	-0.019	-0.019	0.000	0.000	0.000	0.000
126	C	141	LYS	1	0.889	0.955	37.102	0.021	0.021	0.000	0.000	0.000	0.000
127	C	142	LEU	0	-0.021	-0.011	31.280	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	143	ALA	0	-0.010	-0.006	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	144	TRP	0	-0.039	-0.031	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	145	ARG	1	0.923	0.998	22.890	0.082	0.082	0.000	0.000	0.000	0.000
131	C	146	THR	0	0.015	-0.011	28.379	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	147	GLU	-1	-0.749	-0.864	22.786	-0.019	-0.019	0.000	0.000	0.000	0.000
133	C	148	ALA	0	-0.079	-0.049	22.818	-0.009	-0.009	0.000	0.000	0.000	0.000
134	C	149	VAL	0	0.011	0.028	17.730	0.007	0.007	0.000	0.000	0.000	0.000
135	C	150	LEU	0	-0.018	-0.005	20.017	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	151	ALA	0	0.026	0.003	19.515	-0.012	-0.012	0.000	0.000	0.000	0.000
137	C	152	THR	0	-0.020	-0.046	19.826	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	153	ASP	-1	-0.811	-0.908	17.176	-0.019	-0.019	0.000	0.000	0.000	0.000
139	C	154	VAL	0	-0.042	-0.016	14.292	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	155	THR	0	-0.038	-0.043	14.744	-0.006	-0.006	0.000	0.000	0.000	0.000
141	C	156	SER	0	0.019	0.031	14.259	0.016	0.016	0.000	0.000	0.000	0.000
142	C	157	PHE	0	0.069	0.020	6.852	-0.010	-0.010	0.000	0.000	0.000	0.000
143	C	158	LEU	0	-0.028	-0.015	11.336	-0.018	-0.018	0.000	0.000	0.000	0.000
144	C	159	LEU	0	0.018	0.022	13.614	0.006	0.006	0.000	0.000	0.000	0.000
145	C	160	LEU	0	-0.026	-0.023	10.060	0.029	0.029	0.000	0.000	0.000	0.000
146	C	161	LYS	1	0.827	0.933	5.840	0.605	0.605	0.000	0.000	0.000	0.000
147	C	162	LEU	0	-0.016	0.011	11.488	-0.013	-0.013	0.000	0.000	0.000	0.000
148	C	163	VAL	0	-0.012	0.011	15.172	0.005	0.005	0.000	0.000	0.000	0.000
149	C	164	GLY	0	-0.022	-0.041	13.068	0.028	0.028	0.000	0.000	0.000	0.000
150	C	165	GLY	0	-0.063	-0.014	13.144	0.053	0.053	0.000	0.000	0.000	0.000
151	C	166	SER	0	0.061	0.016	14.230	0.017	0.017	0.000	0.000	0.000	0.000
152	C	167	GLN	0	-0.021	0.006	16.331	-0.011	-0.011	0.000	0.000	0.000	0.000
153	C	168	HIS	0	0.049	0.000	19.708	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	169	LEU	0	-0.005	0.004	14.313	-0.016	-0.016	0.000	0.000	0.000	0.000
155	C	170	ASP	-1	-0.866	-0.937	18.486	0.166	0.166	0.000	0.000	0.000	0.000
156	C	171	PHE	0	-0.071	-0.027	20.972	-0.012	-0.012	0.000	0.000	0.000	0.000
157	C	172	TRP	0	0.084	0.021	20.815	-0.013	-0.013	0.000	0.000	0.000	0.000
158	C	173	HIS	0	0.047	0.026	17.483	-0.008	-0.008	0.000	0.000	0.000	0.000
159	C	174	HIS	0	-0.043	-0.026	20.674	-0.013	-0.013	0.000	0.000	0.000	0.000
160	C	175	GLU	-1	-0.915	-0.951	23.952	0.022	0.022	0.000	0.000	0.000	0.000
161	C	176	VAL	0	0.029	0.003	21.052	-0.008	-0.008	0.000	0.000	0.000	0.000
162	C	177	ASN	0	0.035	0.017	20.518	-0.021	-0.021	0.000	0.000	0.000	0.000
163	C	178	THR	0	0.016	0.000	24.004	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	179	LEU	0	-0.047	0.002	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	180	ILE	0	0.017	0.001	22.626	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	181	THR	0	-0.046	-0.032	26.361	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	182	LYS	1	0.942	0.978	28.715	0.000	0.000	0.000	0.000	0.000	0.000
168	C	183	ALA	0	0.050	0.026	28.632	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	184	LEU	0	-0.028	0.042	26.170	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	185	VAL	0	-0.001	0.011	30.463	0.000	0.000	0.000	0.000	0.000	0.000
171	C	186	ASP	-1	-0.840	-0.917	33.413	-0.037	-0.037	0.000	0.000	0.000	0.000
172	C	187	PRO	0	-0.001	-0.030	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	188	LEU	0	0.007	0.025	31.991	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	189	THR	0	0.005	-0.056	27.732	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	190	GLY	0	0.013	0.015	28.068	-0.007	-0.007	0.000	0.000	0.000	0.000
176	C	191	SER	0	-0.030	-0.009	28.549	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	192	LEU	0	-0.057	-0.029	24.768	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	193	PRO	0	-0.011	-0.004	20.629	0.004	0.004	0.000	0.000	0.000	0.000
179	C	194	ALA	0	0.022	0.009	19.279	0.007	0.007	0.000	0.000	0.000	0.000
180	C	195	SER	0	-0.016	-0.037	16.267	0.015	0.015	0.000	0.000	0.000	0.000
181	C	196	ILE	0	0.012	0.002	17.848	0.011	0.011	0.000	0.000	0.000	0.000
182	C	197	ILE	0	0.001	-0.002	20.629	0.011	0.011	0.000	0.000	0.000	0.000
183	C	198	SER	0	0.000	-0.003	18.350	0.012	0.012	0.000	0.000	0.000	0.000
184	C	199	ALA	0	0.043	0.014	17.579	0.014	0.014	0.000	0.000	0.000	0.000
185	C	200	ALA	0	-0.012	-0.007	19.306	0.013	0.013	0.000	0.000	0.000	0.000
186	C	201	GLY	0	0.026	0.005	22.807	0.010	0.010	0.000	0.000	0.000	0.000
187	C	202	CYS	0	-0.053	-0.023	18.952	0.014	0.014	0.000	0.000	0.000	0.000
188	C	203	ALA	0	-0.041	-0.030	21.541	0.010	0.010	0.000	0.000	0.000	0.000
189	C	204	LEU	0	-0.027	0.003	23.034	0.006	0.006	0.000	0.000	0.000	0.000
190	C	205	LEU	0	-0.056	-0.012	24.912	0.007	0.007	0.000	0.000	0.000	0.000
191	C	206	VAL	0	-0.033	-0.011	20.392	0.007	0.007	0.000	0.000	0.000	0.000
192	C	207	PRO	0	-0.006	0.012	23.608	-0.008	-0.008	0.000	0.000	0.000	0.000
193	C	208	ALA	0	0.060	-0.003	23.391	0.002	0.002	0.000	0.000	0.000	0.000
194	C	209	ASN	0	-0.050	-0.024	23.430	0.004	0.004	0.000	0.000	0.000	0.000
195	C	210	VAL	0	-0.028	-0.002	20.642	0.007	0.007	0.000	0.000	0.000	0.000
196	C	211	ILE	0	-0.026	-0.016	17.729	0.007	0.007	0.000	0.000	0.000	0.000
197	C	212	PRO	0	-0.015	-0.002	15.189	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	213	GLN	0	-0.056	-0.014	17.862	-0.010	-0.010	0.000	0.000	0.000	0.000
199	C	214	ASP	-1	-0.884	-0.945	20.098	-0.024	-0.024	0.000	0.000	0.000	0.000
200	C	215	THR	0	-0.014	-0.007	22.747	0.004	0.004	0.000	0.000	0.000	0.000
201	C	216	HIS	0	0.034	0.002	23.184	-0.009	-0.009	0.000	0.000	0.000	0.000
202	C	217	SER	0	-0.063	-0.026	24.406	-0.005	-0.005	0.000	0.000	0.000	0.000
203	C	218	GLY	0	0.048	0.020	20.096	-0.008	-0.008	0.000	0.000	0.000	0.000
204	C	219	GLY	0	0.025	0.001	19.236	-0.012	-0.012	0.000	0.000	0.000	0.000
205	C	220	VAL	0	0.062	0.022	19.688	-0.012	-0.012	0.000	0.000	0.000	0.000
206	C	221	VAL	0	0.073	0.036	19.033	-0.016	-0.016	0.000	0.000	0.000	0.000
207	C	222	PRO	0	-0.036	-0.005	19.440	-0.017	-0.017	0.000	0.000	0.000	0.000
208	C	223	GLN	0	0.010	0.022	15.041	-0.021	-0.021	0.000	0.000	0.000	0.000
209	C	224	LEU	0	0.010	-0.011	14.777	-0.037	-0.037	0.000	0.000	0.000	0.000
210	C	225	ALA	0	-0.018	-0.014	15.243	-0.034	-0.034	0.000	0.000	0.000	0.000
211	C	226	SER	0	-0.027	-0.004	13.553	-0.036	-0.036	0.000	0.000	0.000	0.000
212	C	227	ILE	0	-0.059	-0.023	10.159	-0.051	-0.051	0.000	0.000	0.000	0.000
213	C	228	LEU	0	-0.040	-0.040	11.690	-0.059	-0.059	0.000	0.000	0.000	0.000
214	C	229	GLY	0	-0.008	0.021	14.283	-0.014	-0.014	0.000	0.000	0.000	0.000
215	C	230	CYS	0	-0.054	-0.011	14.846	0.019	0.019	0.000	0.000	0.000	0.000
216	C	231	ASP	-1	-0.900	-0.953	18.551	-0.154	-0.154	0.000	0.000	0.000	0.000
217	C	232	VAL	0	0.035	-0.006	21.061	0.003	0.003	0.000	0.000	0.000	0.000
218	C	233	SER	0	-0.009	-0.010	22.559	0.006	0.006	0.000	0.000	0.000	0.000
219	C	234	VAL	0	0.026	0.024	22.735	0.009	0.009	0.000	0.000	0.000	0.000
220	C	235	LEU	0	0.022	0.009	19.458	0.007	0.007	0.000	0.000	0.000	0.000
221	C	236	GLN	0	-0.007	-0.014	22.966	0.006	0.006	0.000	0.000	0.000	0.000
222	C	237	ALA	0	0.009	0.017	26.085	0.009	0.009	0.000	0.000	0.000	0.000
223	C	238	ALA	0	-0.013	-0.007	24.479	0.007	0.007	0.000	0.000	0.000	0.000
224	C	239	VAL	0	0.006	0.009	24.617	0.006	0.006	0.000	0.000	0.000	0.000
225	C	240	GLU	-1	-0.878	-0.954	26.952	-0.048	-0.048	0.000	0.000	0.000	0.000
226	C	241	GLN	0	-0.042	-0.027	29.569	0.006	0.006	0.000	0.000	0.000	0.000
227	C	242	ILE	0	0.013	0.007	25.741	0.005	0.005	0.000	0.000	0.000	0.000
228	C	243	LEU	0	-0.017	-0.003	29.744	0.006	0.006	0.000	0.000	0.000	0.000
229	C	244	THR	0	-0.051	-0.025	31.505	0.006	0.006	0.000	0.000	0.000	0.000
230	C	245	SER	0	0.019	0.006	32.060	0.002	0.002	0.000	0.000	0.000	0.000
231	C	246	VAL	0	-0.072	-0.041	30.104	0.004	0.004	0.000	0.000	0.000	0.000
232	C	247	SER	0	-0.094	-0.040	33.313	0.005	0.005	0.000	0.000	0.000	0.000
233	C	248	ASP	-1	-0.925	-0.963	36.477	-0.022	-0.022	0.000	0.000	0.000	0.000
234	C	249	PHE	0	-0.088	-0.033	35.244	0.003	0.003	0.000	0.000	0.000	0.000
235	C	250	ASP	-1	-0.820	-0.945	37.380	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	251	LEU	0	-0.063	-0.014	37.637	0.000	0.000	0.000	0.000	0.000	0.000
237	C	252	ARG	1	0.832	0.932	41.015	0.004	0.004	0.000	0.000	0.000	0.000
238	C	253	ILE	0	0.019	0.018	44.725	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:LEU)