FMO DATABASE

FMODB ID: LZJR9

Calculation Name: 3G33-D-Xray372

Preferred Name: G1/S-specific cyclin D3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3G33

Chain ID: D

ChEMBL ID: CHEMBL2422

UniProt ID: P30281

Base Structure: X-ray

Registration Date: 2023-06-21

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2928292.678769
FMO2-HF: Nuclear repulsion	2833516.141462
FMO2-HF: Total energy	-94776.537307
FMO2-MP2: Total energy	-95043.104388

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:23:GLY)

Summations of interaction energy for fragment #1(D:23: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.
-4.024	-0.991	0.728	-1.382	-2.379	0.008

Interaction energy analysis for fragmet #1(D:23:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.022

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	25	GLN	0	-0.020	-0.019	3.586	-0.294	0.990	0.000	-0.536	-0.748	0.001
4	D	26	ARG	1	0.948	0.969	2.430	-3.953	-2.372	0.729	-0.811	-1.499	0.007
5	D	27	VAL	0	0.029	0.024	4.655	-0.272	-0.104	-0.001	-0.035	-0.132	0.000
6	D	28	LEU	0	0.068	0.039	6.656	0.343	0.343	0.000	0.000	0.000	0.000
7	D	29	GLN	0	0.006	0.009	8.340	0.181	0.181	0.000	0.000	0.000	0.000
8	D	30	SER	0	-0.094	-0.046	9.129	-0.033	-0.033	0.000	0.000	0.000	0.000
9	D	31	LEU	0	0.034	0.013	10.692	0.039	0.039	0.000	0.000	0.000	0.000
10	D	32	LEU	0	0.023	0.007	12.714	0.039	0.039	0.000	0.000	0.000	0.000
11	D	33	ARG	1	0.903	0.953	13.006	-0.086	-0.086	0.000	0.000	0.000	0.000
12	D	34	LEU	0	-0.018	0.000	14.247	0.012	0.012	0.000	0.000	0.000	0.000
13	D	35	GLU	-1	-0.748	-0.842	17.189	-0.086	-0.086	0.000	0.000	0.000	0.000
14	D	36	GLU	-1	-0.911	-0.957	19.374	-0.005	-0.005	0.000	0.000	0.000	0.000
15	D	37	ARG	1	0.744	0.865	20.741	0.123	0.123	0.000	0.000	0.000	0.000
16	D	38	TYR	0	-0.123	-0.083	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
17	D	39	VAL	0	0.075	0.052	23.286	-0.008	-0.008	0.000	0.000	0.000	0.000
18	D	40	PRO	0	-0.029	-0.016	25.635	0.007	0.007	0.000	0.000	0.000	0.000
19	D	41	ARG	1	0.972	0.979	29.136	0.048	0.048	0.000	0.000	0.000	0.000
20	D	42	ALA	0	-0.007	-0.004	30.969	0.006	0.006	0.000	0.000	0.000	0.000
21	D	43	SER	0	0.064	0.043	34.043	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	44	TYR	0	0.024	-0.019	34.259	0.005	0.005	0.000	0.000	0.000	0.000
23	D	45	PHE	0	-0.017	-0.011	38.168	0.001	0.001	0.000	0.000	0.000	0.000
24	D	46	GLN	0	0.019	0.000	41.110	0.001	0.001	0.000	0.000	0.000	0.000
25	D	47	CYS	0	-0.058	-0.019	39.500	0.002	0.002	0.000	0.000	0.000	0.000
26	D	48	VAL	0	-0.019	-0.011	40.707	0.000	0.000	0.000	0.000	0.000	0.000
27	D	49	GLN	0	0.042	0.021	43.677	-0.001	-0.001	0.000	0.000	0.000	0.000
28	D	50	ARG	1	0.910	0.961	46.393	0.030	0.030	0.000	0.000	0.000	0.000
29	D	51	GLU	-1	-0.849	-0.936	47.192	-0.036	-0.036	0.000	0.000	0.000	0.000
30	D	52	ILE	0	-0.010	0.013	40.850	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	53	LYS	1	0.959	0.969	43.679	0.032	0.032	0.000	0.000	0.000	0.000
32	D	54	PRO	0	0.054	0.027	40.298	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	55	HIS	0	0.046	0.014	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
34	D	56	MET	0	-0.009	-0.004	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	57	ARG	1	0.764	0.875	31.618	0.071	0.071	0.000	0.000	0.000	0.000
36	D	58	LYS	1	0.879	0.942	37.237	0.041	0.041	0.000	0.000	0.000	0.000
37	D	59	MET	0	-0.004	-0.005	38.378	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	60	LEU	0	-0.041	-0.014	37.240	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	61	ALA	0	0.025	0.007	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	62	TYR	0	0.036	0.005	34.984	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	63	TRP	0	0.022	0.027	37.162	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	64	MET	0	-0.045	-0.030	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
43	D	65	LEU	0	0.019	0.014	31.138	-0.007	-0.007	0.000	0.000	0.000	0.000
44	D	66	GLU	-1	-0.901	-0.952	33.640	-0.070	-0.070	0.000	0.000	0.000	0.000
45	D	67	VAL	0	0.000	0.002	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
46	D	68	CYS	0	-0.059	-0.029	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	69	GLU	-1	-0.810	-0.867	30.390	-0.121	-0.121	0.000	0.000	0.000	0.000
48	D	70	GLU	-1	-0.966	-0.970	32.636	-0.079	-0.079	0.000	0.000	0.000	0.000
49	D	71	GLN	0	-0.092	-0.053	32.260	0.003	0.003	0.000	0.000	0.000	0.000
50	D	72	ARG	1	0.727	0.836	29.492	0.111	0.111	0.000	0.000	0.000	0.000
51	D	73	CYS	0	-0.053	-0.027	27.795	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	74	GLU	-1	-0.920	-0.964	22.212	-0.246	-0.246	0.000	0.000	0.000	0.000
53	D	75	GLU	-1	-0.934	-0.981	22.750	-0.152	-0.152	0.000	0.000	0.000	0.000
54	D	76	GLU	-1	-0.898	-0.933	18.345	-0.345	-0.345	0.000	0.000	0.000	0.000
55	D	77	VAL	0	-0.010	-0.003	22.761	0.009	0.009	0.000	0.000	0.000	0.000
56	D	78	PHE	0	0.055	0.020	25.753	0.008	0.008	0.000	0.000	0.000	0.000
57	D	79	PRO	0	0.053	0.010	24.396	0.009	0.009	0.000	0.000	0.000	0.000
58	D	80	LEU	0	0.004	0.011	22.458	0.008	0.008	0.000	0.000	0.000	0.000
59	D	81	ALA	0	-0.013	-0.003	25.480	0.010	0.010	0.000	0.000	0.000	0.000
60	D	82	MET	0	-0.015	-0.010	29.080	0.012	0.012	0.000	0.000	0.000	0.000
61	D	83	ASN	0	-0.029	-0.012	24.861	0.006	0.006	0.000	0.000	0.000	0.000
62	D	84	TYR	0	-0.030	-0.044	24.266	0.012	0.012	0.000	0.000	0.000	0.000
63	D	85	LEU	0	0.019	0.011	29.628	0.010	0.010	0.000	0.000	0.000	0.000
64	D	86	ASP	-1	-0.724	-0.829	30.665	-0.067	-0.067	0.000	0.000	0.000	0.000
65	D	87	ARG	1	0.868	0.949	25.372	0.130	0.130	0.000	0.000	0.000	0.000
66	D	88	TYR	0	0.008	-0.003	31.215	0.007	0.007	0.000	0.000	0.000	0.000
67	D	89	LEU	0	-0.021	-0.023	34.161	0.006	0.006	0.000	0.000	0.000	0.000
68	D	90	SER	0	-0.054	-0.043	33.370	0.006	0.006	0.000	0.000	0.000	0.000
69	D	91	CYS	0	-0.089	-0.037	34.361	0.004	0.004	0.000	0.000	0.000	0.000
70	D	92	VAL	0	-0.043	-0.018	36.934	0.004	0.004	0.000	0.000	0.000	0.000
71	D	93	PRO	0	-0.026	-0.012	39.290	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	94	THR	0	-0.006	0.011	40.553	0.002	0.002	0.000	0.000	0.000	0.000
73	D	95	ARG	1	0.966	0.974	42.981	0.039	0.039	0.000	0.000	0.000	0.000
74	D	96	LYS	1	0.985	0.982	44.872	0.033	0.033	0.000	0.000	0.000	0.000
75	D	97	ALA	0	-0.023	-0.019	45.771	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	98	GLN	0	-0.015	-0.007	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	99	LEU	0	0.002	0.017	40.011	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	100	GLN	0	0.084	0.035	40.240	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	101	LEU	0	-0.008	0.002	40.094	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	102	LEU	0	-0.026	-0.014	36.106	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	103	GLY	0	0.041	0.010	36.009	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	104	ALA	0	0.054	0.031	35.017	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	105	VAL	0	-0.029	0.001	34.272	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	106	CYS	0	-0.056	-0.017	31.605	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	107	MET	0	0.047	0.032	30.464	-0.011	-0.011	0.000	0.000	0.000	0.000
86	D	108	LEU	0	-0.039	-0.019	30.303	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	109	LEU	0	-0.031	-0.019	29.107	-0.009	-0.009	0.000	0.000	0.000	0.000
88	D	110	ALA	0	0.003	-0.001	26.279	-0.012	-0.012	0.000	0.000	0.000	0.000
89	D	111	SER	0	-0.011	-0.037	25.467	-0.015	-0.015	0.000	0.000	0.000	0.000
90	D	112	LYS	1	0.798	0.843	26.115	0.108	0.108	0.000	0.000	0.000	0.000
91	D	113	LEU	0	-0.085	-0.025	22.138	-0.006	-0.006	0.000	0.000	0.000	0.000
92	D	114	ARG	1	0.755	0.837	17.971	0.289	0.289	0.000	0.000	0.000	0.000
93	D	115	GLU	-1	-0.707	-0.798	22.072	-0.178	-0.178	0.000	0.000	0.000	0.000
94	D	116	THR	0	-0.015	-0.013	22.572	0.009	0.009	0.000	0.000	0.000	0.000
95	D	117	THR	0	-0.060	-0.029	24.756	0.012	0.012	0.000	0.000	0.000	0.000
96	D	118	PRO	0	-0.001	0.020	27.069	0.008	0.008	0.000	0.000	0.000	0.000
97	D	119	LEU	0	0.002	0.012	29.277	0.011	0.011	0.000	0.000	0.000	0.000
98	D	120	THR	0	0.020	-0.002	32.637	0.001	0.001	0.000	0.000	0.000	0.000
99	D	121	ILE	0	0.014	-0.019	35.671	0.002	0.002	0.000	0.000	0.000	0.000
100	D	122	GLU	-1	-0.953	-0.979	38.102	-0.069	-0.069	0.000	0.000	0.000	0.000
101	D	123	LYS	1	0.940	0.971	35.585	0.103	0.103	0.000	0.000	0.000	0.000
102	D	124	LEU	0	0.046	0.026	34.229	0.003	0.003	0.000	0.000	0.000	0.000
103	D	125	CYS	0	-0.086	-0.026	38.581	0.004	0.004	0.000	0.000	0.000	0.000
104	D	126	ILE	0	0.031	0.002	41.557	0.003	0.003	0.000	0.000	0.000	0.000
105	D	127	TYR	0	0.048	0.016	37.053	0.004	0.004	0.000	0.000	0.000	0.000
106	D	128	THR	0	-0.125	-0.055	41.104	0.002	0.002	0.000	0.000	0.000	0.000
107	D	129	ASP	-1	-0.877	-0.942	43.486	-0.048	-0.048	0.000	0.000	0.000	0.000
108	D	130	HIS	0	-0.045	-0.017	45.744	0.002	0.002	0.000	0.000	0.000	0.000
109	D	131	ALA	0	-0.034	-0.005	46.637	0.002	0.002	0.000	0.000	0.000	0.000
110	D	132	VAL	0	-0.062	-0.027	42.056	0.001	0.001	0.000	0.000	0.000	0.000
111	D	133	SER	0	0.020	-0.004	44.575	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	134	PRO	0	0.080	0.007	42.688	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	135	ARG	1	0.903	0.942	42.558	0.047	0.047	0.000	0.000	0.000	0.000
114	D	136	GLN	0	0.093	0.065	43.535	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	137	LEU	0	0.030	0.021	37.643	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	138	ARG	1	0.951	0.981	38.597	0.066	0.066	0.000	0.000	0.000	0.000
117	D	139	ASP	-1	-0.893	-0.940	38.863	-0.064	-0.064	0.000	0.000	0.000	0.000
118	D	140	TRP	0	-0.006	-0.031	38.972	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	141	GLU	-1	-0.793	-0.866	33.047	-0.113	-0.113	0.000	0.000	0.000	0.000
120	D	142	VAL	0	0.010	0.000	34.526	-0.004	-0.004	0.000	0.000	0.000	0.000
121	D	143	LEU	0	-0.062	-0.017	35.981	0.001	0.001	0.000	0.000	0.000	0.000
122	D	144	VAL	0	0.006	-0.016	32.312	0.002	0.002	0.000	0.000	0.000	0.000
123	D	145	LEU	0	0.052	0.036	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	146	GLY	0	0.000	0.012	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	147	LYS	1	0.876	0.939	33.596	0.057	0.057	0.000	0.000	0.000	0.000
126	D	148	LEU	0	-0.018	0.009	29.011	0.004	0.004	0.000	0.000	0.000	0.000
127	D	149	LYS	1	0.916	0.951	28.612	0.057	0.057	0.000	0.000	0.000	0.000
128	D	150	TRP	0	-0.014	-0.018	27.931	-0.005	-0.005	0.000	0.000	0.000	0.000
129	D	151	ASP	-1	-0.793	-0.837	22.836	-0.164	-0.164	0.000	0.000	0.000	0.000
130	D	152	LEU	0	0.052	0.015	24.440	0.007	0.007	0.000	0.000	0.000	0.000
131	D	153	ALA	0	0.002	0.037	18.929	-0.006	-0.006	0.000	0.000	0.000	0.000
132	D	154	ALA	0	-0.024	-0.031	19.193	-0.013	-0.013	0.000	0.000	0.000	0.000
133	D	155	VAL	0	0.001	0.004	15.947	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	156	ILE	0	0.001	-0.009	18.655	0.043	0.043	0.000	0.000	0.000	0.000
135	D	157	ALA	0	0.035	0.017	18.762	-0.030	-0.030	0.000	0.000	0.000	0.000
136	D	158	HIS	0	0.068	0.032	18.507	0.008	0.008	0.000	0.000	0.000	0.000
137	D	159	ASP	-1	-0.798	-0.861	15.211	-0.361	-0.361	0.000	0.000	0.000	0.000
138	D	160	PHE	0	0.002	-0.023	13.916	-0.094	-0.094	0.000	0.000	0.000	0.000
139	D	161	LEU	0	-0.007	0.008	14.291	-0.008	-0.008	0.000	0.000	0.000	0.000
140	D	162	ALA	0	0.041	0.012	12.319	0.013	0.013	0.000	0.000	0.000	0.000
141	D	163	PHE	0	0.006	0.005	7.360	0.005	0.005	0.000	0.000	0.000	0.000
142	D	164	ILE	0	0.002	-0.005	10.861	0.073	0.073	0.000	0.000	0.000	0.000
143	D	165	LEU	0	-0.002	0.008	13.539	0.059	0.059	0.000	0.000	0.000	0.000
144	D	166	HIS	0	-0.013	-0.017	9.730	0.060	0.060	0.000	0.000	0.000	0.000
145	D	167	ARG	1	0.853	0.940	8.399	-0.349	-0.349	0.000	0.000	0.000	0.000
146	D	168	LEU	0	0.050	0.041	12.090	0.046	0.046	0.000	0.000	0.000	0.000
147	D	169	SER	0	-0.022	-0.007	15.303	0.007	0.007	0.000	0.000	0.000	0.000
148	D	170	LEU	0	0.004	0.004	17.254	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	171	PRO	0	-0.014	0.006	16.776	-0.014	-0.014	0.000	0.000	0.000	0.000
150	D	172	ARG	1	0.927	0.916	11.430	0.393	0.393	0.000	0.000	0.000	0.000
151	D	173	ASP	-1	-0.901	-0.942	17.972	-0.094	-0.094	0.000	0.000	0.000	0.000
152	D	174	ARG	1	0.938	0.954	21.064	0.051	0.051	0.000	0.000	0.000	0.000
153	D	175	GLN	0	0.002	0.005	14.740	-0.028	-0.028	0.000	0.000	0.000	0.000
154	D	176	ALA	0	-0.024	0.004	20.352	-0.008	-0.008	0.000	0.000	0.000	0.000
155	D	177	LEU	0	0.030	0.002	22.829	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	178	VAL	0	0.031	0.015	21.392	0.001	0.001	0.000	0.000	0.000	0.000
157	D	179	LYS	1	0.955	0.984	18.666	0.271	0.271	0.000	0.000	0.000	0.000
158	D	180	LYS	1	0.999	1.003	21.663	0.109	0.109	0.000	0.000	0.000	0.000
159	D	181	HIS	0	0.013	0.010	25.047	-0.002	-0.002	0.000	0.000	0.000	0.000
160	D	182	ALA	0	0.056	0.015	22.388	0.006	0.006	0.000	0.000	0.000	0.000
161	D	183	GLN	0	-0.013	-0.020	22.133	0.004	0.004	0.000	0.000	0.000	0.000
162	D	184	THR	0	-0.024	0.003	24.980	0.005	0.005	0.000	0.000	0.000	0.000
163	D	185	PHE	0	0.061	0.027	26.442	0.006	0.006	0.000	0.000	0.000	0.000
164	D	186	LEU	0	-0.010	0.005	21.147	0.001	0.001	0.000	0.000	0.000	0.000
165	D	187	ALA	0	0.002	-0.001	25.738	0.002	0.002	0.000	0.000	0.000	0.000
166	D	188	LEU	0	0.009	0.011	28.614	0.005	0.005	0.000	0.000	0.000	0.000
167	D	189	CYS	0	0.003	0.001	27.272	0.007	0.007	0.000	0.000	0.000	0.000
168	D	190	ALA	0	-0.006	0.014	27.808	0.004	0.004	0.000	0.000	0.000	0.000
169	D	191	THR	0	-0.046	-0.031	29.596	0.006	0.006	0.000	0.000	0.000	0.000
170	D	192	ASP	-1	-0.771	-0.887	32.596	-0.040	-0.040	0.000	0.000	0.000	0.000
171	D	193	TYR	0	-0.025	-0.032	32.636	0.001	0.001	0.000	0.000	0.000	0.000
172	D	194	THR	0	-0.075	-0.046	33.608	0.000	0.000	0.000	0.000	0.000	0.000
173	D	195	PHE	0	0.062	0.032	28.559	0.003	0.003	0.000	0.000	0.000	0.000
174	D	196	ALA	0	-0.047	-0.013	28.534	-0.006	-0.006	0.000	0.000	0.000	0.000
175	D	197	MET	0	-0.056	-0.030	28.510	-0.007	-0.007	0.000	0.000	0.000	0.000
176	D	198	TYR	0	-0.046	-0.034	26.045	0.006	0.006	0.000	0.000	0.000	0.000
177	D	199	PRO	0	0.041	0.023	21.918	-0.012	-0.012	0.000	0.000	0.000	0.000
178	D	200	PRO	0	0.005	-0.002	19.424	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	201	SER	0	-0.005	-0.039	17.369	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	202	MET	0	0.006	0.003	18.901	0.003	0.003	0.000	0.000	0.000	0.000
181	D	203	ILE	0	0.039	0.017	22.077	0.001	0.001	0.000	0.000	0.000	0.000
182	D	204	ALA	0	-0.025	0.013	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	205	THR	0	-0.009	-0.016	18.575	0.002	0.002	0.000	0.000	0.000	0.000
184	D	206	GLY	0	0.054	0.034	20.098	0.014	0.014	0.000	0.000	0.000	0.000
185	D	207	SER	0	-0.046	-0.055	23.312	0.001	0.001	0.000	0.000	0.000	0.000
186	D	208	ILE	0	-0.030	-0.022	17.995	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	209	GLY	0	0.037	0.016	22.053	0.004	0.004	0.000	0.000	0.000	0.000
188	D	210	ALA	0	0.013	0.012	23.720	0.006	0.006	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.062	-0.018	23.980	0.002	0.002	0.000	0.000	0.000	0.000
190	D	212	VAL	0	-0.007	-0.014	21.146	0.003	0.003	0.000	0.000	0.000	0.000
191	D	213	GLN	0	0.036	0.030	24.557	0.010	0.010	0.000	0.000	0.000	0.000
192	D	214	GLY	0	-0.022	0.002	27.587	0.005	0.005	0.000	0.000	0.000	0.000
193	D	215	LEU	0	-0.067	-0.037	25.817	-0.004	-0.004	0.000	0.000	0.000	0.000
194	D	216	GLY	0	-0.012	0.018	28.121	0.001	0.001	0.000	0.000	0.000	0.000
195	D	217	ALA	0	-0.085	-0.057	23.216	0.004	0.004	0.000	0.000	0.000	0.000
196	D	218	CYS	0	0.019	-0.013	21.670	-0.004	-0.004	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.042	-0.017	23.386	0.010	0.010	0.000	0.000	0.000	0.000
198	D	220	MET	0	-0.023	-0.011	26.286	-0.007	-0.007	0.000	0.000	0.000	0.000
199	D	221	SER	0	0.012	0.013	27.175	0.003	0.003	0.000	0.000	0.000	0.000
200	D	222	GLY	0	0.070	0.046	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
201	D	223	ASP	-1	-0.833	-0.907	26.620	0.037	0.037	0.000	0.000	0.000	0.000
202	D	224	GLU	-1	-0.856	-0.945	24.529	0.062	0.062	0.000	0.000	0.000	0.000
203	D	225	LEU	0	-0.033	-0.011	22.240	0.006	0.006	0.000	0.000	0.000	0.000
204	D	226	THR	0	0.009	-0.026	21.752	0.003	0.003	0.000	0.000	0.000	0.000
205	D	227	GLU	-1	-0.898	-0.952	22.281	0.091	0.091	0.000	0.000	0.000	0.000
206	D	228	LEU	0	-0.048	-0.016	17.663	0.023	0.023	0.000	0.000	0.000	0.000
207	D	229	LEU	0	-0.041	-0.024	17.342	0.008	0.008	0.000	0.000	0.000	0.000
208	D	230	ALA	0	0.016	0.018	17.643	-0.004	-0.004	0.000	0.000	0.000	0.000
209	D	231	GLY	0	0.010	0.008	17.463	0.014	0.014	0.000	0.000	0.000	0.000
210	D	232	ILE	0	-0.134	-0.051	12.242	0.056	0.056	0.000	0.000	0.000	0.000
211	D	233	THR	0	-0.044	-0.031	13.699	0.030	0.030	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.020	0.004	15.797	0.000	0.000	0.000	0.000	0.000	0.000
213	D	235	THR	0	-0.037	-0.017	17.684	-0.004	-0.004	0.000	0.000	0.000	0.000
214	D	236	GLU	-1	-0.902	-0.956	20.921	0.078	0.078	0.000	0.000	0.000	0.000
215	D	237	VAL	0	0.014	-0.012	23.830	-0.013	-0.013	0.000	0.000	0.000	0.000
216	D	238	ASP	-1	-0.905	-0.947	25.452	0.041	0.041	0.000	0.000	0.000	0.000
217	D	239	CYS	0	-0.013	-0.011	25.739	-0.010	-0.010	0.000	0.000	0.000	0.000
218	D	240	LEU	0	-0.019	0.005	21.753	-0.012	-0.012	0.000	0.000	0.000	0.000
219	D	241	ARG	1	0.875	0.943	25.492	-0.048	-0.048	0.000	0.000	0.000	0.000
220	D	242	ALA	0	0.080	0.050	28.608	-0.006	-0.006	0.000	0.000	0.000	0.000
221	D	243	CYS	0	-0.076	-0.031	26.706	-0.010	-0.010	0.000	0.000	0.000	0.000
222	D	244	GLN	0	-0.033	-0.036	26.119	-0.005	-0.005	0.000	0.000	0.000	0.000
223	D	245	GLU	-1	-0.924	-0.971	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
224	D	246	GLN	0	0.004	0.021	31.509	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	247	ILE	0	-0.015	-0.013	26.781	-0.004	-0.004	0.000	0.000	0.000	0.000
226	D	248	GLU	-1	-0.872	-0.948	30.090	-0.029	-0.029	0.000	0.000	0.000	0.000
227	D	249	ALA	0	-0.063	-0.014	32.712	0.000	0.000	0.000	0.000	0.000	0.000
228	D	250	ALA	0	0.031	0.014	33.475	0.000	0.000	0.000	0.000	0.000	0.000
229	D	251	LEU	0	-0.032	-0.015	32.231	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	252	ARG	1	0.858	0.914	35.070	0.026	0.026	0.000	0.000	0.000	0.000
231	D	253	GLU	-1	-0.965	-0.966	38.321	-0.023	-0.023	0.000	0.000	0.000	0.000
232	D	254	SER	0	-0.108	-0.042	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:23:GLY)