FMO DATABASE

FMODB ID: 6G3GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2907309.713554
FMO2-HF: Nuclear repulsion	2815857.429887
FMO2-HF: Total energy	-91452.283668
FMO2-MP2: Total energy	-91719.569125

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.
-0.939	1.886	0.043	-0.779	-2.088	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 : -0.007 / q_NPA : -0.023

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	-0.823	-0.918	3.804	-1.605	-0.020	-0.008	-0.591	-0.985	0.001
4	C	19	ASP	-1	-0.818	-0.909	3.236	-2.014	-1.202	0.045	-0.130	-0.727	0.000
5	C	20	ARG	1	0.879	0.954	3.525	1.548	1.976	0.006	-0.058	-0.376	0.000
6	C	21	ILE	0	0.024	0.029	5.563	0.396	0.396	0.000	0.000	0.000	0.000
7	C	22	PHE	0	0.033	0.017	8.326	0.155	0.155	0.000	0.000	0.000	0.000
8	C	23	TYR	0	-0.004	-0.038	8.256	0.074	0.074	0.000	0.000	0.000	0.000
9	C	24	ASN	0	0.024	0.007	9.830	0.073	0.073	0.000	0.000	0.000	0.000
10	C	25	ILE	0	-0.015	-0.011	11.973	0.089	0.089	0.000	0.000	0.000	0.000
11	C	26	LEU	0	0.029	0.011	12.667	0.059	0.059	0.000	0.000	0.000	0.000
12	C	27	GLU	-1	-0.880	-0.909	14.461	-0.329	-0.329	0.000	0.000	0.000	0.000
13	C	28	ILE	0	-0.084	-0.039	16.305	0.043	0.043	0.000	0.000	0.000	0.000
14	C	29	GLU	-1	-0.728	-0.837	17.942	-0.159	-0.159	0.000	0.000	0.000	0.000
15	C	30	PRO	0	0.021	0.007	19.709	0.022	0.022	0.000	0.000	0.000	0.000
16	C	31	ARG	1	0.781	0.888	20.223	0.169	0.169	0.000	0.000	0.000	0.000
17	C	32	PHE	0	-0.046	-0.016	20.639	0.011	0.011	0.000	0.000	0.000	0.000
18	C	33	LEU	0	-0.004	0.021	24.686	0.008	0.008	0.000	0.000	0.000	0.000
19	C	34	THR	0	-0.067	-0.029	26.972	0.007	0.007	0.000	0.000	0.000	0.000
20	C	35	SER	0	0.022	-0.007	30.631	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	36	ASP	-1	-0.788	-0.892	33.667	-0.031	-0.031	0.000	0.000	0.000	0.000
22	C	37	SER	0	-0.065	-0.043	36.259	0.003	0.003	0.000	0.000	0.000	0.000
23	C	38	VAL	0	0.020	0.014	37.010	0.002	0.002	0.000	0.000	0.000	0.000
24	C	39	PHE	0	0.083	0.022	37.930	0.003	0.003	0.000	0.000	0.000	0.000
25	C	40	GLY	0	-0.021	-0.002	42.353	0.001	0.001	0.000	0.000	0.000	0.000
26	C	41	THR	0	-0.068	-0.031	42.522	0.000	0.000	0.000	0.000	0.000	0.000
27	C	42	PHE	0	0.021	0.023	40.131	0.002	0.002	0.000	0.000	0.000	0.000
28	C	43	GLN	0	0.004	0.003	40.360	0.004	0.004	0.000	0.000	0.000	0.000
29	C	44	GLN	0	-0.038	0.008	44.133	0.001	0.001	0.000	0.000	0.000	0.000
30	C	45	SER	0	-0.033	-0.027	47.611	0.002	0.002	0.000	0.000	0.000	0.000
31	C	46	LEU	0	-0.033	-0.014	42.763	0.002	0.002	0.000	0.000	0.000	0.000
32	C	47	THR	0	0.008	-0.017	44.652	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	48	SER	0	0.085	0.040	39.414	0.002	0.002	0.000	0.000	0.000	0.000
34	C	49	HIS	0	0.049	0.022	40.989	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	50	MET	0	-0.034	-0.013	42.979	0.001	0.001	0.000	0.000	0.000	0.000
36	C	51	ARG	1	0.763	0.853	33.665	0.025	0.025	0.000	0.000	0.000	0.000
37	C	52	LYS	1	0.869	0.956	37.480	0.023	0.023	0.000	0.000	0.000	0.000
38	C	53	LEU	0	-0.029	-0.002	39.529	0.002	0.002	0.000	0.000	0.000	0.000
39	C	54	LEU	0	-0.021	0.000	39.333	0.002	0.002	0.000	0.000	0.000	0.000
40	C	55	GLY	0	0.055	0.009	36.672	0.002	0.002	0.000	0.000	0.000	0.000
41	C	56	THR	0	0.003	-0.004	36.296	0.002	0.002	0.000	0.000	0.000	0.000
42	C	57	TRP	0	-0.031	-0.010	38.132	0.002	0.002	0.000	0.000	0.000	0.000
43	C	58	MET	0	-0.041	-0.016	34.418	0.002	0.002	0.000	0.000	0.000	0.000
44	C	59	PHE	0	0.040	0.001	31.373	0.004	0.004	0.000	0.000	0.000	0.000
45	C	60	SER	0	-0.026	-0.011	35.166	0.003	0.003	0.000	0.000	0.000	0.000
46	C	61	VAL	0	0.015	0.001	37.106	0.003	0.003	0.000	0.000	0.000	0.000
47	C	62	CYS	0	-0.044	-0.013	32.410	0.002	0.002	0.000	0.000	0.000	0.000
48	C	63	GLN	0	0.035	0.009	29.205	0.003	0.003	0.000	0.000	0.000	0.000
49	C	64	GLU	-1	-0.946	-0.941	33.575	0.025	0.025	0.000	0.000	0.000	0.000
50	C	65	TYR	0	-0.043	-0.015	36.862	0.003	0.003	0.000	0.000	0.000	0.000
51	C	66	ASN	0	-0.104	-0.074	33.538	0.004	0.004	0.000	0.000	0.000	0.000
52	C	67	LEU	0	-0.052	-0.014	30.932	0.003	0.003	0.000	0.000	0.000	0.000
53	C	68	GLU	-1	-0.789	-0.918	25.446	0.056	0.056	0.000	0.000	0.000	0.000
54	C	69	PRO	0	0.038	0.012	24.365	-0.007	-0.007	0.000	0.000	0.000	0.000
55	C	70	ASN	0	0.017	0.011	20.613	-0.016	-0.016	0.000	0.000	0.000	0.000
56	C	71	VAL	0	0.024	0.028	24.916	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	72	VAL	0	0.050	0.018	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	73	ALA	0	0.005	-0.003	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	74	LEU	0	-0.024	0.005	25.175	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	75	ALA	0	-0.003	-0.010	27.410	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	76	LEU	0	-0.008	-0.015	30.233	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	77	ASN	0	0.028	0.024	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	78	LEU	0	-0.022	-0.009	29.473	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	79	LEU	0	0.030	0.002	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	80	ASP	-1	-0.793	-0.886	32.254	-0.029	-0.029	0.000	0.000	0.000	0.000
66	C	81	ARG	1	0.846	0.924	27.472	0.045	0.045	0.000	0.000	0.000	0.000
67	C	82	LEU	0	-0.036	-0.008	32.504	0.000	0.000	0.000	0.000	0.000	0.000
68	C	83	LEU	0	-0.069	-0.035	35.686	0.000	0.000	0.000	0.000	0.000	0.000
69	C	84	LEU	0	0.017	0.010	32.458	0.000	0.000	0.000	0.000	0.000	0.000
70	C	85	ILE	0	-0.045	-0.021	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	86	LYS	1	0.833	0.914	38.245	0.018	0.018	0.000	0.000	0.000	0.000
72	C	87	GLN	0	-0.064	-0.019	40.981	0.001	0.001	0.000	0.000	0.000	0.000
73	C	88	VAL	0	-0.014	-0.013	41.180	0.002	0.002	0.000	0.000	0.000	0.000
74	C	89	SER	0	0.021	0.004	44.336	0.000	0.000	0.000	0.000	0.000	0.000
75	C	90	LYS	1	0.999	0.974	46.469	0.013	0.013	0.000	0.000	0.000	0.000
76	C	91	GLU	-1	-0.937	-0.962	47.914	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	92	HIS	0	0.032	0.007	46.139	0.002	0.002	0.000	0.000	0.000	0.000
78	C	93	PHE	0	0.024	0.034	39.818	0.000	0.000	0.000	0.000	0.000	0.000
79	C	94	GLN	0	0.057	0.016	42.288	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.865	0.948	41.885	0.004	0.004	0.000	0.000	0.000	0.000
81	C	96	THR	0	-0.027	-0.022	39.073	0.001	0.001	0.000	0.000	0.000	0.000
82	C	97	GLY	0	0.043	0.018	37.841	0.000	0.000	0.000	0.000	0.000	0.000
83	C	98	SER	0	-0.019	-0.020	37.300	0.002	0.002	0.000	0.000	0.000	0.000
84	C	99	ALA	0	-0.017	-0.001	37.725	0.002	0.002	0.000	0.000	0.000	0.000
85	C	100	CYS	0	-0.058	-0.019	33.802	0.000	0.000	0.000	0.000	0.000	0.000
86	C	101	LEU	0	0.042	0.020	33.223	0.001	0.001	0.000	0.000	0.000	0.000
87	C	102	LEU	0	-0.040	-0.006	33.620	0.003	0.003	0.000	0.000	0.000	0.000
88	C	103	VAL	0	0.030	0.008	31.305	0.003	0.003	0.000	0.000	0.000	0.000
89	C	104	ALA	0	0.003	0.001	29.592	0.002	0.002	0.000	0.000	0.000	0.000
90	C	105	SER	0	-0.021	-0.010	28.866	0.004	0.004	0.000	0.000	0.000	0.000
91	C	106	LYS	1	0.780	0.869	30.045	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	107	LEU	0	-0.058	-0.024	26.577	0.003	0.003	0.000	0.000	0.000	0.000
93	C	108	ARG	1	0.710	0.793	20.934	0.004	0.004	0.000	0.000	0.000	0.000
94	C	109	SER	0	0.027	0.031	25.919	0.006	0.006	0.000	0.000	0.000	0.000
95	C	110	LEU	0	-0.031	-0.012	25.446	0.000	0.000	0.000	0.000	0.000	0.000
96	C	111	THR	0	-0.042	-0.025	29.097	0.000	0.000	0.000	0.000	0.000	0.000
97	C	112	PRO	0	-0.015	0.015	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	113	ILE	0	0.057	0.032	33.413	0.000	0.000	0.000	0.000	0.000	0.000
99	C	114	SER	0	0.013	-0.006	36.341	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	115	THR	0	0.058	0.009	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	116	SER	0	-0.010	-0.002	41.900	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	117	SER	0	-0.025	0.007	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	118	LEU	0	0.050	0.020	37.844	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	119	CYS	0	-0.048	-0.029	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	120	TYR	0	0.025	0.029	45.408	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	121	ALA	0	0.032	0.020	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	122	ALA	0	-0.042	-0.011	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	123	ALA	0	-0.029	-0.002	45.848	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	124	ASP	-1	-0.955	-0.978	48.426	0.007	0.007	0.000	0.000	0.000	0.000
110	C	125	SER	0	-0.100	-0.053	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	126	PHE	0	0.015	-0.005	43.366	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	127	SER	0	0.056	0.022	48.694	0.002	0.002	0.000	0.000	0.000	0.000
113	C	128	ARG	1	0.984	0.957	45.280	-0.015	-0.015	0.000	0.000	0.000	0.000
114	C	129	GLN	0	-0.060	-0.036	45.810	0.001	0.001	0.000	0.000	0.000	0.000
115	C	130	GLU	-1	-0.767	-0.884	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	131	LEU	0	-0.027	0.007	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	132	ILE	0	0.002	-0.009	42.037	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	133	ASP	-1	-0.859	-0.927	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	134	GLN	0	-0.013	-0.013	41.643	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	135	GLU	-1	-0.809	-0.874	36.676	0.005	0.005	0.000	0.000	0.000	0.000
121	C	136	LYS	1	0.891	0.939	38.156	0.001	0.001	0.000	0.000	0.000	0.000
122	C	137	GLU	-1	-0.800	-0.886	39.567	-0.019	-0.019	0.000	0.000	0.000	0.000
123	C	138	LEU	0	-0.008	-0.003	34.611	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	139	LEU	0	-0.015	-0.015	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	140	GLU	-1	-0.940	-0.968	35.429	-0.017	-0.017	0.000	0.000	0.000	0.000
126	C	141	LYS	1	0.838	0.919	37.296	0.017	0.017	0.000	0.000	0.000	0.000
127	C	142	LEU	0	-0.019	-0.010	31.762	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	143	ALA	0	-0.013	-0.008	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	144	TRP	0	-0.035	-0.032	31.640	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	145	ARG	1	0.930	0.998	22.618	0.078	0.078	0.000	0.000	0.000	0.000
131	C	146	THR	0	0.008	-0.011	28.551	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	147	GLU	-1	-0.736	-0.833	22.959	-0.012	-0.012	0.000	0.000	0.000	0.000
133	C	148	ALA	0	-0.078	-0.049	22.989	-0.010	-0.010	0.000	0.000	0.000	0.000
134	C	149	VAL	0	0.005	0.015	17.649	0.008	0.008	0.000	0.000	0.000	0.000
135	C	150	LEU	0	0.002	0.012	20.068	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	151	ALA	0	0.022	-0.001	19.523	-0.010	-0.010	0.000	0.000	0.000	0.000
137	C	152	THR	0	0.003	-0.033	19.832	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	153	ASP	-1	-0.841	-0.896	17.227	0.005	0.005	0.000	0.000	0.000	0.000
139	C	154	VAL	0	-0.035	-0.016	14.363	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	155	THR	0	0.000	-0.024	14.748	0.000	0.000	0.000	0.000	0.000	0.000
141	C	156	SER	0	0.004	0.023	14.395	0.020	0.020	0.000	0.000	0.000	0.000
142	C	157	PHE	0	0.062	0.015	6.823	0.007	0.007	0.000	0.000	0.000	0.000
143	C	158	LEU	0	-0.026	-0.015	11.336	-0.009	-0.009	0.000	0.000	0.000	0.000
144	C	159	LEU	0	0.003	0.009	13.619	0.007	0.007	0.000	0.000	0.000	0.000
145	C	160	LEU	0	-0.034	-0.018	9.864	0.030	0.030	0.000	0.000	0.000	0.000
146	C	161	LYS	1	0.809	0.899	5.878	0.477	0.477	0.000	0.000	0.000	0.000
147	C	162	LEU	0	-0.022	0.012	11.547	-0.017	-0.017	0.000	0.000	0.000	0.000
148	C	163	VAL	0	-0.017	0.005	15.217	0.003	0.003	0.000	0.000	0.000	0.000
149	C	164	GLY	0	-0.024	-0.040	12.958	0.028	0.028	0.000	0.000	0.000	0.000
150	C	165	GLY	0	-0.059	-0.012	12.979	0.057	0.057	0.000	0.000	0.000	0.000
151	C	166	SER	0	0.063	0.017	14.177	0.018	0.018	0.000	0.000	0.000	0.000
152	C	167	GLN	0	-0.023	0.003	16.301	-0.014	-0.014	0.000	0.000	0.000	0.000
153	C	168	HIS	0	0.039	-0.006	19.685	0.000	0.000	0.000	0.000	0.000	0.000
154	C	169	LEU	0	0.004	0.010	14.215	-0.018	-0.018	0.000	0.000	0.000	0.000
155	C	170	ASP	-1	-0.867	-0.941	18.465	0.185	0.185	0.000	0.000	0.000	0.000
156	C	171	PHE	0	-0.072	-0.029	20.949	-0.014	-0.014	0.000	0.000	0.000	0.000
157	C	172	TRP	0	0.084	0.017	20.874	-0.014	-0.014	0.000	0.000	0.000	0.000
158	C	173	HIS	0	0.052	0.046	18.005	-0.017	-0.017	0.000	0.000	0.000	0.000
159	C	174	HIS	0	-0.075	-0.045	20.662	-0.014	-0.014	0.000	0.000	0.000	0.000
160	C	175	GLU	-1	-0.880	-0.928	23.938	0.032	0.032	0.000	0.000	0.000	0.000
161	C	176	VAL	0	0.010	-0.011	21.273	-0.009	-0.009	0.000	0.000	0.000	0.000
162	C	177	ASN	0	0.011	0.016	20.217	-0.024	-0.024	0.000	0.000	0.000	0.000
163	C	178	THR	0	0.020	0.005	24.000	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	179	LEU	0	-0.039	0.002	26.333	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	180	ILE	0	0.004	-0.006	22.884	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	181	THR	0	-0.025	-0.019	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	182	LYS	1	0.929	0.978	28.717	-0.010	-0.010	0.000	0.000	0.000	0.000
168	C	183	ALA	0	0.024	0.014	28.611	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	184	LEU	0	-0.013	0.011	26.062	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	185	VAL	0	-0.014	0.010	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	186	ASP	-1	-0.798	-0.889	33.424	-0.028	-0.028	0.000	0.000	0.000	0.000
172	C	187	PRO	0	0.015	-0.014	33.061	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	188	LEU	0	-0.018	0.013	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	189	THR	0	0.041	-0.004	27.972	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	190	GLY	0	0.016	0.020	28.500	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	191	SER	0	-0.035	-0.015	28.757	-0.004	-0.004	0.000	0.000	0.000	0.000
177	C	192	LEU	0	-0.050	-0.025	25.186	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	193	PRO	0	-0.004	-0.007	21.017	0.004	0.004	0.000	0.000	0.000	0.000
179	C	194	ALA	0	0.006	0.006	19.517	0.007	0.007	0.000	0.000	0.000	0.000
180	C	195	SER	0	0.003	-0.046	16.704	0.019	0.019	0.000	0.000	0.000	0.000
181	C	196	ILE	0	0.005	0.003	18.263	0.011	0.011	0.000	0.000	0.000	0.000
182	C	197	ILE	0	0.004	-0.001	21.001	0.011	0.011	0.000	0.000	0.000	0.000
183	C	198	SER	0	0.001	-0.003	18.519	0.013	0.013	0.000	0.000	0.000	0.000
184	C	199	ALA	0	0.047	0.020	17.843	0.015	0.015	0.000	0.000	0.000	0.000
185	C	200	ALA	0	-0.008	-0.007	19.543	0.012	0.012	0.000	0.000	0.000	0.000
186	C	201	GLY	0	0.033	0.008	23.045	0.008	0.008	0.000	0.000	0.000	0.000
187	C	202	CYS	0	-0.079	-0.042	19.175	0.013	0.013	0.000	0.000	0.000	0.000
188	C	203	ALA	0	-0.041	-0.030	21.667	0.009	0.009	0.000	0.000	0.000	0.000
189	C	204	LEU	0	-0.017	0.008	23.129	0.005	0.005	0.000	0.000	0.000	0.000
190	C	205	LEU	0	-0.063	-0.018	24.978	0.006	0.006	0.000	0.000	0.000	0.000
191	C	206	VAL	0	-0.028	-0.013	20.470	0.007	0.007	0.000	0.000	0.000	0.000
192	C	207	PRO	0	0.001	0.019	23.683	-0.008	-0.008	0.000	0.000	0.000	0.000
193	C	208	ALA	0	0.042	-0.010	23.429	0.003	0.003	0.000	0.000	0.000	0.000
194	C	209	ASN	0	-0.030	-0.018	23.415	0.002	0.002	0.000	0.000	0.000	0.000
195	C	210	VAL	0	-0.050	-0.012	20.662	0.008	0.008	0.000	0.000	0.000	0.000
196	C	211	ILE	0	-0.004	-0.004	18.040	0.009	0.009	0.000	0.000	0.000	0.000
197	C	212	PRO	0	-0.012	0.003	15.057	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	213	GLN	0	-0.059	-0.033	17.520	-0.014	-0.014	0.000	0.000	0.000	0.000
199	C	214	ASP	-1	-0.882	-0.945	20.011	-0.011	-0.011	0.000	0.000	0.000	0.000
200	C	215	THR	0	-0.003	0.014	22.725	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	216	HIS	0	0.033	-0.001	23.217	-0.008	-0.008	0.000	0.000	0.000	0.000
202	C	217	SER	0	-0.079	-0.048	24.445	-0.008	-0.008	0.000	0.000	0.000	0.000
203	C	218	GLY	0	0.053	0.035	20.169	-0.009	-0.009	0.000	0.000	0.000	0.000
204	C	219	GLY	0	0.027	0.006	19.143	-0.007	-0.007	0.000	0.000	0.000	0.000
205	C	220	VAL	0	0.044	0.018	19.710	-0.010	-0.010	0.000	0.000	0.000	0.000
206	C	221	VAL	0	0.067	0.032	19.059	-0.013	-0.013	0.000	0.000	0.000	0.000
207	C	222	PRO	0	-0.002	0.004	19.547	-0.015	-0.015	0.000	0.000	0.000	0.000
208	C	223	GLN	0	0.004	0.018	15.105	-0.013	-0.013	0.000	0.000	0.000	0.000
209	C	224	LEU	0	0.004	-0.011	14.831	-0.031	-0.031	0.000	0.000	0.000	0.000
210	C	225	ALA	0	-0.012	-0.012	15.440	-0.031	-0.031	0.000	0.000	0.000	0.000
211	C	226	SER	0	-0.008	0.004	13.253	-0.017	-0.017	0.000	0.000	0.000	0.000
212	C	227	ILE	0	-0.090	-0.036	10.319	-0.048	-0.048	0.000	0.000	0.000	0.000
213	C	228	LEU	0	-0.038	-0.038	12.008	-0.055	-0.055	0.000	0.000	0.000	0.000
214	C	229	GLY	0	-0.011	0.019	14.623	-0.016	-0.016	0.000	0.000	0.000	0.000
215	C	230	CYS	0	-0.063	-0.022	15.171	0.016	0.016	0.000	0.000	0.000	0.000
216	C	231	ASP	-1	-0.888	-0.940	18.874	-0.137	-0.137	0.000	0.000	0.000	0.000
217	C	232	VAL	0	0.028	-0.014	20.971	0.004	0.004	0.000	0.000	0.000	0.000
218	C	233	SER	0	0.006	-0.001	22.737	0.006	0.006	0.000	0.000	0.000	0.000
219	C	234	VAL	0	0.021	0.021	23.174	0.009	0.009	0.000	0.000	0.000	0.000
220	C	235	LEU	0	0.021	0.005	19.383	0.006	0.006	0.000	0.000	0.000	0.000
221	C	236	GLN	0	-0.037	-0.032	23.227	0.007	0.007	0.000	0.000	0.000	0.000
222	C	237	ALA	0	0.012	0.017	26.293	0.007	0.007	0.000	0.000	0.000	0.000
223	C	238	ALA	0	-0.012	-0.005	24.736	0.006	0.006	0.000	0.000	0.000	0.000
224	C	239	VAL	0	0.001	0.007	24.647	0.006	0.006	0.000	0.000	0.000	0.000
225	C	240	GLU	-1	-0.838	-0.919	27.180	-0.040	-0.040	0.000	0.000	0.000	0.000
226	C	241	GLN	0	-0.055	-0.032	29.908	0.005	0.005	0.000	0.000	0.000	0.000
227	C	242	ILE	0	0.028	0.008	26.093	0.005	0.005	0.000	0.000	0.000	0.000
228	C	243	LEU	0	-0.006	0.003	30.032	0.006	0.006	0.000	0.000	0.000	0.000
229	C	244	THR	0	-0.041	-0.017	31.727	0.005	0.005	0.000	0.000	0.000	0.000
230	C	245	SER	0	0.001	-0.021	32.417	0.002	0.002	0.000	0.000	0.000	0.000
231	C	246	VAL	0	-0.068	-0.037	30.048	0.004	0.004	0.000	0.000	0.000	0.000
232	C	247	SER	0	-0.085	-0.046	33.333	0.005	0.005	0.000	0.000	0.000	0.000
233	C	248	ASP	-1	-0.901	-0.940	36.546	-0.016	-0.016	0.000	0.000	0.000	0.000
234	C	249	PHE	0	-0.083	-0.036	35.266	0.002	0.002	0.000	0.000	0.000	0.000
235	C	250	ASP	-1	-0.766	-0.879	37.384	0.003	0.003	0.000	0.000	0.000	0.000
236	C	251	LEU	0	-0.046	-0.009	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	252	ARG	1	0.763	0.860	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	253	ILE	0	0.020	0.019	44.723	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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