FMO DATABASE

FMODB ID: ZN2NN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2911682.503421
FMO2-HF: Nuclear repulsion	2820229.148664
FMO2-HF: Total energy	-91453.354757
FMO2-MP2: Total energy	-91720.423799

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.
-0.462	2.1	0.03	-0.699	-1.895	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 : 0.010 / q_NPA : -0.017

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	-0.785	-0.896	3.871	-1.211	0.153	-0.002	-0.517	-0.846	0.001
4	C	19	ASP	-1	-0.809	-0.898	3.407	-1.848	-1.160	0.017	-0.099	-0.606	0.000
5	C	20	ARG	1	0.828	0.936	3.363	1.485	1.995	0.015	-0.083	-0.443	0.000
6	C	21	ILE	0	0.015	0.010	5.628	0.421	0.421	0.000	0.000	0.000	0.000
7	C	22	PHE	0	0.033	0.009	8.292	0.147	0.147	0.000	0.000	0.000	0.000
8	C	23	TYR	0	-0.007	-0.030	8.262	0.063	0.063	0.000	0.000	0.000	0.000
9	C	24	ASN	0	0.013	-0.006	9.780	0.037	0.037	0.000	0.000	0.000	0.000
10	C	25	ILE	0	-0.003	-0.003	11.804	0.087	0.087	0.000	0.000	0.000	0.000
11	C	26	LEU	0	0.036	0.023	12.610	0.059	0.059	0.000	0.000	0.000	0.000
12	C	27	GLU	-1	-0.860	-0.904	14.014	-0.326	-0.326	0.000	0.000	0.000	0.000
13	C	28	ILE	0	-0.066	-0.026	16.350	0.043	0.043	0.000	0.000	0.000	0.000
14	C	29	GLU	-1	-0.768	-0.861	17.750	-0.146	-0.146	0.000	0.000	0.000	0.000
15	C	30	PRO	0	0.023	0.001	19.475	0.022	0.022	0.000	0.000	0.000	0.000
16	C	31	ARG	1	0.754	0.864	20.085	0.156	0.156	0.000	0.000	0.000	0.000
17	C	32	PHE	0	-0.019	-0.001	20.484	0.012	0.012	0.000	0.000	0.000	0.000
18	C	33	LEU	0	-0.005	0.021	24.934	0.007	0.007	0.000	0.000	0.000	0.000
19	C	34	THR	0	-0.054	-0.028	26.943	0.008	0.008	0.000	0.000	0.000	0.000
20	C	35	SER	0	0.045	0.009	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	36	ASP	-1	-0.811	-0.878	33.583	-0.028	-0.028	0.000	0.000	0.000	0.000
22	C	37	SER	0	-0.021	-0.024	36.371	0.003	0.003	0.000	0.000	0.000	0.000
23	C	38	VAL	0	0.034	0.032	36.523	0.002	0.002	0.000	0.000	0.000	0.000
24	C	39	PHE	0	0.017	0.001	37.631	0.003	0.003	0.000	0.000	0.000	0.000
25	C	40	GLY	0	-0.010	-0.014	42.040	0.002	0.002	0.000	0.000	0.000	0.000
26	C	41	THR	0	-0.066	-0.034	41.972	0.000	0.000	0.000	0.000	0.000	0.000
27	C	42	PHE	0	0.008	0.021	40.249	0.001	0.001	0.000	0.000	0.000	0.000
28	C	43	GLN	0	-0.001	-0.013	40.379	0.004	0.004	0.000	0.000	0.000	0.000
29	C	44	GLN	0	0.005	0.028	44.104	0.002	0.002	0.000	0.000	0.000	0.000
30	C	45	SER	0	-0.053	-0.036	47.448	0.002	0.002	0.000	0.000	0.000	0.000
31	C	46	LEU	0	-0.021	-0.010	42.658	0.002	0.002	0.000	0.000	0.000	0.000
32	C	47	THR	0	-0.003	-0.015	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	48	SER	0	0.059	0.004	38.750	0.002	0.002	0.000	0.000	0.000	0.000
34	C	49	HIS	0	0.052	0.027	40.461	0.000	0.000	0.000	0.000	0.000	0.000
35	C	50	MET	0	-0.017	-0.012	42.598	0.002	0.002	0.000	0.000	0.000	0.000
36	C	51	ARG	1	0.755	0.839	33.204	0.021	0.021	0.000	0.000	0.000	0.000
37	C	52	LYS	1	0.826	0.922	36.907	0.022	0.022	0.000	0.000	0.000	0.000
38	C	53	LEU	0	-0.021	-0.007	39.225	0.002	0.002	0.000	0.000	0.000	0.000
39	C	54	LEU	0	-0.024	-0.004	39.100	0.002	0.002	0.000	0.000	0.000	0.000
40	C	55	GLY	0	0.049	0.014	36.365	0.002	0.002	0.000	0.000	0.000	0.000
41	C	56	THR	0	-0.009	-0.009	36.092	0.003	0.003	0.000	0.000	0.000	0.000
42	C	57	TRP	0	-0.012	-0.003	38.171	0.002	0.002	0.000	0.000	0.000	0.000
43	C	58	MET	0	-0.035	-0.016	34.286	0.002	0.002	0.000	0.000	0.000	0.000
44	C	59	PHE	0	0.052	0.015	31.044	0.004	0.004	0.000	0.000	0.000	0.000
45	C	60	SER	0	-0.015	-0.011	34.742	0.004	0.004	0.000	0.000	0.000	0.000
46	C	61	VAL	0	0.022	0.012	37.310	0.003	0.003	0.000	0.000	0.000	0.000
47	C	62	CYS	0	-0.066	-0.026	32.195	0.003	0.003	0.000	0.000	0.000	0.000
48	C	63	GLN	0	0.019	-0.003	29.449	0.003	0.003	0.000	0.000	0.000	0.000
49	C	64	GLU	-1	-0.966	-0.966	33.864	0.027	0.027	0.000	0.000	0.000	0.000
50	C	65	TYR	0	-0.043	-0.034	36.559	0.003	0.003	0.000	0.000	0.000	0.000
51	C	66	ASN	0	-0.094	-0.045	33.396	0.005	0.005	0.000	0.000	0.000	0.000
52	C	67	LEU	0	-0.021	0.001	31.013	0.005	0.005	0.000	0.000	0.000	0.000
53	C	68	GLU	-1	-0.752	-0.888	25.477	0.066	0.066	0.000	0.000	0.000	0.000
54	C	69	PRO	0	0.020	0.005	24.399	-0.007	-0.007	0.000	0.000	0.000	0.000
55	C	70	ASN	0	0.030	0.009	20.552	-0.017	-0.017	0.000	0.000	0.000	0.000
56	C	71	VAL	0	0.003	0.014	24.882	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	72	VAL	0	0.029	0.016	28.443	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	73	ALA	0	0.012	0.000	25.121	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	74	LEU	0	-0.021	-0.003	25.554	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	75	ALA	0	0.006	-0.001	27.405	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	76	LEU	0	-0.012	-0.007	30.262	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	77	ASN	0	0.020	0.016	26.883	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	78	LEU	0	-0.026	-0.015	29.368	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	79	LEU	0	0.026	0.003	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	80	ASP	-1	-0.788	-0.872	32.125	-0.025	-0.025	0.000	0.000	0.000	0.000
66	C	81	ARG	1	0.820	0.896	27.547	0.033	0.033	0.000	0.000	0.000	0.000
67	C	82	LEU	0	-0.023	0.001	32.643	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	83	LEU	0	-0.033	-0.024	35.926	0.000	0.000	0.000	0.000	0.000	0.000
69	C	84	LEU	0	-0.011	-0.002	32.332	0.000	0.000	0.000	0.000	0.000	0.000
70	C	85	ILE	0	-0.046	-0.018	34.977	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	86	LYS	1	0.819	0.906	38.120	0.012	0.012	0.000	0.000	0.000	0.000
72	C	87	GLN	0	-0.046	-0.010	41.011	0.001	0.001	0.000	0.000	0.000	0.000
73	C	88	VAL	0	-0.005	-0.005	41.320	0.002	0.002	0.000	0.000	0.000	0.000
74	C	89	SER	0	0.025	0.004	44.587	0.000	0.000	0.000	0.000	0.000	0.000
75	C	90	LYS	1	0.936	0.945	46.764	0.011	0.011	0.000	0.000	0.000	0.000
76	C	91	GLU	-1	-0.929	-0.946	48.030	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	92	HIS	0	0.038	0.019	46.186	0.002	0.002	0.000	0.000	0.000	0.000
78	C	93	PHE	0	0.030	0.026	39.789	0.001	0.001	0.000	0.000	0.000	0.000
79	C	94	GLN	0	0.081	0.033	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.837	0.943	41.876	0.001	0.001	0.000	0.000	0.000	0.000
81	C	96	THR	0	-0.024	-0.024	39.084	0.001	0.001	0.000	0.000	0.000	0.000
82	C	97	GLY	0	0.060	0.026	37.603	0.000	0.000	0.000	0.000	0.000	0.000
83	C	98	SER	0	-0.004	-0.021	37.147	0.002	0.002	0.000	0.000	0.000	0.000
84	C	99	ALA	0	-0.016	-0.009	37.927	0.003	0.003	0.000	0.000	0.000	0.000
85	C	100	CYS	0	-0.063	-0.015	33.800	0.000	0.000	0.000	0.000	0.000	0.000
86	C	101	LEU	0	0.017	-0.001	33.182	0.001	0.001	0.000	0.000	0.000	0.000
87	C	102	LEU	0	-0.044	-0.008	33.655	0.004	0.004	0.000	0.000	0.000	0.000
88	C	103	VAL	0	0.012	0.004	31.375	0.004	0.004	0.000	0.000	0.000	0.000
89	C	104	ALA	0	0.022	0.015	29.489	0.002	0.002	0.000	0.000	0.000	0.000
90	C	105	SER	0	-0.020	-0.013	28.976	0.006	0.006	0.000	0.000	0.000	0.000
91	C	106	LYS	1	0.770	0.856	30.013	-0.015	-0.015	0.000	0.000	0.000	0.000
92	C	107	LEU	0	-0.058	-0.018	26.559	0.001	0.001	0.000	0.000	0.000	0.000
93	C	108	ARG	1	0.715	0.805	20.726	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	109	SER	0	0.007	0.008	25.866	0.004	0.004	0.000	0.000	0.000	0.000
95	C	110	LEU	0	-0.044	-0.019	25.167	0.001	0.001	0.000	0.000	0.000	0.000
96	C	111	THR	0	-0.041	-0.016	29.036	0.000	0.000	0.000	0.000	0.000	0.000
97	C	112	PRO	0	0.002	0.018	31.900	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	113	ILE	0	0.047	0.029	33.605	0.000	0.000	0.000	0.000	0.000	0.000
99	C	114	SER	0	0.000	-0.009	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	115	THR	0	0.057	0.000	39.979	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	116	SER	0	0.007	0.000	42.011	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	117	SER	0	-0.028	0.009	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	118	LEU	0	0.060	0.026	37.768	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	119	CYS	0	-0.063	-0.024	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	120	TYR	0	0.018	0.011	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	121	ALA	0	0.019	0.010	42.416	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	122	ALA	0	-0.030	-0.005	44.204	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	123	ALA	0	-0.024	-0.008	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	124	ASP	-1	-0.945	-0.978	48.532	0.011	0.011	0.000	0.000	0.000	0.000
110	C	125	SER	0	-0.100	-0.052	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	126	PHE	0	0.009	-0.009	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	127	SER	0	0.057	0.030	48.399	0.002	0.002	0.000	0.000	0.000	0.000
113	C	128	ARG	1	0.972	0.954	45.294	-0.019	-0.019	0.000	0.000	0.000	0.000
114	C	129	GLN	0	-0.049	-0.030	45.491	0.002	0.002	0.000	0.000	0.000	0.000
115	C	130	GLU	-1	-0.787	-0.880	46.088	0.003	0.003	0.000	0.000	0.000	0.000
116	C	131	LEU	0	-0.007	0.019	40.363	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	132	ILE	0	0.015	0.006	41.640	0.000	0.000	0.000	0.000	0.000	0.000
118	C	133	ASP	-1	-0.857	-0.922	41.884	0.003	0.003	0.000	0.000	0.000	0.000
119	C	134	GLN	0	0.005	-0.005	41.808	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	135	GLU	-1	-0.794	-0.877	36.731	0.013	0.013	0.000	0.000	0.000	0.000
121	C	136	LYS	1	0.878	0.930	37.923	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	137	GLU	-1	-0.829	-0.901	39.354	-0.013	-0.013	0.000	0.000	0.000	0.000
123	C	138	LEU	0	0.031	0.011	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	139	LEU	0	-0.002	-0.002	33.342	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	140	GLU	-1	-0.931	-0.964	35.327	-0.010	-0.010	0.000	0.000	0.000	0.000
126	C	141	LYS	1	0.800	0.904	37.046	0.009	0.009	0.000	0.000	0.000	0.000
127	C	142	LEU	0	-0.014	0.001	31.515	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	143	ALA	0	-0.009	-0.008	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	144	TRP	0	-0.024	-0.029	31.890	0.001	0.001	0.000	0.000	0.000	0.000
130	C	145	ARG	1	0.895	0.985	22.483	0.061	0.061	0.000	0.000	0.000	0.000
131	C	146	THR	0	0.014	-0.010	28.373	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	147	GLU	-1	-0.752	-0.855	23.165	0.000	0.000	0.000	0.000	0.000	0.000
133	C	148	ALA	0	-0.043	-0.028	22.951	-0.010	-0.010	0.000	0.000	0.000	0.000
134	C	149	VAL	0	-0.016	0.002	17.510	0.010	0.010	0.000	0.000	0.000	0.000
135	C	150	LEU	0	-0.007	0.018	20.011	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	151	ALA	0	0.015	-0.002	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	152	THR	0	0.029	-0.003	19.986	-0.009	-0.009	0.000	0.000	0.000	0.000
138	C	153	ASP	-1	-0.810	-0.860	16.990	0.025	0.025	0.000	0.000	0.000	0.000
139	C	154	VAL	0	-0.033	-0.017	14.254	0.009	0.009	0.000	0.000	0.000	0.000
140	C	155	THR	0	0.008	-0.007	14.750	0.002	0.002	0.000	0.000	0.000	0.000
141	C	156	SER	0	-0.003	0.005	14.288	0.014	0.014	0.000	0.000	0.000	0.000
142	C	157	PHE	0	0.013	0.000	6.703	0.029	0.029	0.000	0.000	0.000	0.000
143	C	158	LEU	0	-0.006	-0.003	11.208	-0.023	-0.023	0.000	0.000	0.000	0.000
144	C	159	LEU	0	0.026	0.016	13.586	0.001	0.001	0.000	0.000	0.000	0.000
145	C	160	LEU	0	-0.022	-0.007	10.169	0.013	0.013	0.000	0.000	0.000	0.000
146	C	161	LYS	1	0.794	0.889	6.065	0.542	0.542	0.000	0.000	0.000	0.000
147	C	162	LEU	0	-0.019	0.016	11.924	-0.022	-0.022	0.000	0.000	0.000	0.000
148	C	163	VAL	0	0.014	-0.006	15.654	0.004	0.004	0.000	0.000	0.000	0.000
149	C	164	GLY	0	0.011	0.022	13.026	0.035	0.035	0.000	0.000	0.000	0.000
150	C	165	GLY	0	-0.059	-0.049	13.573	0.018	0.018	0.000	0.000	0.000	0.000
151	C	166	SER	0	-0.037	-0.029	14.221	0.064	0.064	0.000	0.000	0.000	0.000
152	C	167	GLN	0	0.012	0.019	16.655	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	168	HIS	0	0.019	-0.012	19.616	0.003	0.003	0.000	0.000	0.000	0.000
154	C	169	LEU	0	0.012	0.024	14.608	-0.019	-0.019	0.000	0.000	0.000	0.000
155	C	170	ASP	-1	-0.850	-0.941	18.749	0.177	0.177	0.000	0.000	0.000	0.000
156	C	171	PHE	0	-0.042	-0.011	20.859	-0.014	-0.014	0.000	0.000	0.000	0.000
157	C	172	TRP	0	0.058	0.010	20.732	-0.014	-0.014	0.000	0.000	0.000	0.000
158	C	173	HIS	0	0.034	0.020	18.097	-0.020	-0.020	0.000	0.000	0.000	0.000
159	C	174	HIS	0	-0.046	-0.021	20.674	-0.011	-0.011	0.000	0.000	0.000	0.000
160	C	175	GLU	-1	-0.874	-0.924	24.220	0.030	0.030	0.000	0.000	0.000	0.000
161	C	176	VAL	0	0.004	0.000	20.816	-0.009	-0.009	0.000	0.000	0.000	0.000
162	C	177	ASN	0	-0.027	-0.033	20.075	-0.021	-0.021	0.000	0.000	0.000	0.000
163	C	178	THR	0	0.006	0.009	23.993	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	179	LEU	0	-0.049	-0.001	25.843	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	180	ILE	0	-0.004	-0.008	22.448	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	181	THR	0	-0.030	-0.036	25.898	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	182	LYS	1	0.909	0.975	28.332	-0.010	-0.010	0.000	0.000	0.000	0.000
168	C	183	ALA	0	0.042	0.023	27.944	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	184	LEU	0	-0.008	0.008	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	185	VAL	0	-0.006	0.010	29.996	0.000	0.000	0.000	0.000	0.000	0.000
171	C	186	ASP	-1	-0.789	-0.877	33.009	-0.027	-0.027	0.000	0.000	0.000	0.000
172	C	187	PRO	0	0.004	-0.007	32.564	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	188	LEU	0	-0.041	-0.003	32.810	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	189	THR	0	0.061	0.018	27.712	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	190	GLY	0	0.014	0.015	28.259	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	191	SER	0	-0.044	-0.031	28.745	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	192	LEU	0	-0.043	-0.012	25.172	-0.008	-0.008	0.000	0.000	0.000	0.000
178	C	193	PRO	0	-0.006	-0.010	21.038	0.004	0.004	0.000	0.000	0.000	0.000
179	C	194	ALA	0	0.028	0.018	19.736	0.004	0.004	0.000	0.000	0.000	0.000
180	C	195	SER	0	0.013	-0.034	16.522	0.012	0.012	0.000	0.000	0.000	0.000
181	C	196	ILE	0	0.002	0.006	18.236	0.008	0.008	0.000	0.000	0.000	0.000
182	C	197	ILE	0	0.008	0.002	21.087	0.011	0.011	0.000	0.000	0.000	0.000
183	C	198	SER	0	-0.014	-0.024	18.104	0.012	0.012	0.000	0.000	0.000	0.000
184	C	199	ALA	0	0.029	0.017	18.016	0.014	0.014	0.000	0.000	0.000	0.000
185	C	200	ALA	0	0.007	0.000	19.577	0.010	0.010	0.000	0.000	0.000	0.000
186	C	201	GLY	0	0.016	-0.003	22.949	0.008	0.008	0.000	0.000	0.000	0.000
187	C	202	CYS	0	-0.065	-0.036	18.857	0.014	0.014	0.000	0.000	0.000	0.000
188	C	203	ALA	0	-0.010	-0.017	21.313	0.009	0.009	0.000	0.000	0.000	0.000
189	C	204	LEU	0	-0.051	-0.010	23.075	0.004	0.004	0.000	0.000	0.000	0.000
190	C	205	LEU	0	-0.044	-0.014	24.695	0.006	0.006	0.000	0.000	0.000	0.000
191	C	206	VAL	0	-0.020	-0.001	20.127	0.008	0.008	0.000	0.000	0.000	0.000
192	C	207	PRO	0	-0.010	0.013	23.345	-0.010	-0.010	0.000	0.000	0.000	0.000
193	C	208	ALA	0	0.052	-0.007	23.068	0.004	0.004	0.000	0.000	0.000	0.000
194	C	209	ASN	0	-0.043	-0.021	23.097	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	210	VAL	0	-0.053	-0.024	20.664	0.010	0.010	0.000	0.000	0.000	0.000
196	C	211	ILE	0	0.016	0.018	17.921	0.007	0.007	0.000	0.000	0.000	0.000
197	C	212	PRO	0	-0.020	0.010	14.789	0.001	0.001	0.000	0.000	0.000	0.000
198	C	213	GLN	0	-0.055	-0.048	17.921	-0.029	-0.029	0.000	0.000	0.000	0.000
199	C	214	ASP	-1	-0.883	-0.944	20.253	-0.030	-0.030	0.000	0.000	0.000	0.000
200	C	215	THR	0	-0.012	0.014	22.607	0.001	0.001	0.000	0.000	0.000	0.000
201	C	216	HIS	0	0.033	-0.001	22.789	-0.009	-0.009	0.000	0.000	0.000	0.000
202	C	217	SER	0	-0.071	-0.043	23.831	-0.008	-0.008	0.000	0.000	0.000	0.000
203	C	218	GLY	0	0.049	0.041	19.570	-0.010	-0.010	0.000	0.000	0.000	0.000
204	C	219	GLY	0	0.024	0.009	19.035	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	220	VAL	0	0.029	0.006	19.507	-0.015	-0.015	0.000	0.000	0.000	0.000
206	C	221	VAL	0	0.057	0.037	19.104	-0.014	-0.014	0.000	0.000	0.000	0.000
207	C	222	PRO	0	0.004	-0.011	19.625	-0.015	-0.015	0.000	0.000	0.000	0.000
208	C	223	GLN	0	-0.023	-0.004	14.870	-0.018	-0.018	0.000	0.000	0.000	0.000
209	C	224	LEU	0	0.021	0.005	14.815	-0.034	-0.034	0.000	0.000	0.000	0.000
210	C	225	ALA	0	0.001	-0.004	15.590	-0.030	-0.030	0.000	0.000	0.000	0.000
211	C	226	SER	0	-0.028	-0.014	13.265	-0.017	-0.017	0.000	0.000	0.000	0.000
212	C	227	ILE	0	-0.074	-0.026	10.406	-0.055	-0.055	0.000	0.000	0.000	0.000
213	C	228	LEU	0	-0.028	-0.030	11.925	-0.062	-0.062	0.000	0.000	0.000	0.000
214	C	229	GLY	0	-0.032	0.010	14.637	-0.017	-0.017	0.000	0.000	0.000	0.000
215	C	230	CYS	0	-0.052	-0.026	15.213	0.019	0.019	0.000	0.000	0.000	0.000
216	C	231	ASP	-1	-0.884	-0.941	18.953	-0.143	-0.143	0.000	0.000	0.000	0.000
217	C	232	VAL	0	0.027	-0.006	20.758	0.005	0.005	0.000	0.000	0.000	0.000
218	C	233	SER	0	0.001	0.003	22.639	0.006	0.006	0.000	0.000	0.000	0.000
219	C	234	VAL	0	0.024	0.016	23.428	0.010	0.010	0.000	0.000	0.000	0.000
220	C	235	LEU	0	0.012	0.010	19.529	0.006	0.006	0.000	0.000	0.000	0.000
221	C	236	GLN	0	-0.062	-0.051	23.371	0.007	0.007	0.000	0.000	0.000	0.000
222	C	237	ALA	0	0.007	0.011	26.535	0.008	0.008	0.000	0.000	0.000	0.000
223	C	238	ALA	0	-0.005	0.000	24.808	0.006	0.006	0.000	0.000	0.000	0.000
224	C	239	VAL	0	0.006	0.004	24.703	0.007	0.007	0.000	0.000	0.000	0.000
225	C	240	GLU	-1	-0.811	-0.909	27.271	-0.046	-0.046	0.000	0.000	0.000	0.000
226	C	241	GLN	0	-0.030	-0.008	29.862	0.006	0.006	0.000	0.000	0.000	0.000
227	C	242	ILE	0	0.017	0.003	25.882	0.005	0.005	0.000	0.000	0.000	0.000
228	C	243	LEU	0	0.015	0.013	29.903	0.006	0.006	0.000	0.000	0.000	0.000
229	C	244	THR	0	-0.048	-0.013	31.819	0.005	0.005	0.000	0.000	0.000	0.000
230	C	245	SER	0	-0.017	-0.042	32.176	0.002	0.002	0.000	0.000	0.000	0.000
231	C	246	VAL	0	-0.065	-0.029	29.694	0.003	0.003	0.000	0.000	0.000	0.000
232	C	247	SER	0	-0.064	-0.048	33.095	0.005	0.005	0.000	0.000	0.000	0.000
233	C	248	ASP	-1	-0.888	-0.925	36.329	-0.015	-0.015	0.000	0.000	0.000	0.000
234	C	249	PHE	0	-0.069	-0.021	35.009	0.002	0.002	0.000	0.000	0.000	0.000
235	C	250	ASP	-1	-0.773	-0.872	37.130	0.004	0.004	0.000	0.000	0.000	0.000
236	C	251	LEU	0	0.012	-0.002	37.092	0.000	0.000	0.000	0.000	0.000	0.000
237	C	252	ARG	1	0.753	0.870	41.051	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	253	ILE	0	-0.017	-0.008	44.318	-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)