FMO DATABASE

FMODB ID: 94GQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2935896.438708
FMO2-HF: Nuclear repulsion	2841119.147868
FMO2-HF: Total energy	-94777.290839
FMO2-MP2: Total energy	-95043.822064

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.
-2.127	0.542	0.347	-1.116	-1.901	0.004

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 : -0.004

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	25	GLN	0	0.013	0.010	3.762	0.330	1.429	0.000	-0.463	-0.637	0.000
4	D	26	ARG	1	0.953	0.975	2.525	-3.526	-2.178	0.348	-0.598	-1.098	0.004
5	D	27	VAL	0	0.012	0.022	4.328	0.109	0.331	-0.001	-0.055	-0.166	0.000
6	D	28	LEU	0	0.068	0.041	6.608	0.545	0.545	0.000	0.000	0.000	0.000
7	D	29	GLN	0	0.005	0.004	8.452	0.289	0.289	0.000	0.000	0.000	0.000
8	D	30	SER	0	-0.111	-0.066	8.902	0.087	0.087	0.000	0.000	0.000	0.000
9	D	31	LEU	0	0.024	0.007	10.606	0.087	0.087	0.000	0.000	0.000	0.000
10	D	32	LEU	0	0.036	0.015	12.722	0.068	0.068	0.000	0.000	0.000	0.000
11	D	33	ARG	1	0.896	0.949	12.478	0.084	0.084	0.000	0.000	0.000	0.000
12	D	34	LEU	0	-0.015	-0.001	13.869	0.034	0.034	0.000	0.000	0.000	0.000
13	D	35	GLU	-1	-0.757	-0.842	16.914	-0.205	-0.205	0.000	0.000	0.000	0.000
14	D	36	GLU	-1	-0.911	-0.961	19.376	-0.075	-0.075	0.000	0.000	0.000	0.000
15	D	37	ARG	1	0.734	0.865	20.265	0.176	0.176	0.000	0.000	0.000	0.000
16	D	38	TYR	0	-0.066	-0.060	18.616	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	39	VAL	0	0.056	0.050	23.261	-0.001	-0.001	0.000	0.000	0.000	0.000
18	D	40	PRO	0	-0.034	-0.019	25.446	0.009	0.009	0.000	0.000	0.000	0.000
19	D	41	ARG	1	0.975	0.980	28.910	0.083	0.083	0.000	0.000	0.000	0.000
20	D	42	ALA	0	-0.005	-0.001	30.943	0.006	0.006	0.000	0.000	0.000	0.000
21	D	43	SER	0	0.073	0.041	34.171	-0.005	-0.005	0.000	0.000	0.000	0.000
22	D	44	TYR	0	-0.022	-0.051	34.004	0.008	0.008	0.000	0.000	0.000	0.000
23	D	45	PHE	0	0.005	-0.008	37.509	0.003	0.003	0.000	0.000	0.000	0.000
24	D	46	GLN	0	0.000	0.008	40.443	0.001	0.001	0.000	0.000	0.000	0.000
25	D	47	CYS	0	-0.027	-0.002	38.927	0.003	0.003	0.000	0.000	0.000	0.000
26	D	48	VAL	0	-0.003	-0.001	40.612	0.002	0.002	0.000	0.000	0.000	0.000
27	D	49	GLN	0	0.032	0.021	43.545	0.000	0.000	0.000	0.000	0.000	0.000
28	D	50	ARG	1	0.896	0.948	46.131	0.042	0.042	0.000	0.000	0.000	0.000
29	D	51	GLU	-1	-0.880	-0.942	46.715	-0.047	-0.047	0.000	0.000	0.000	0.000
30	D	52	ILE	0	0.016	0.017	40.421	0.000	0.000	0.000	0.000	0.000	0.000
31	D	53	LYS	1	0.950	0.971	43.282	0.046	0.046	0.000	0.000	0.000	0.000
32	D	54	PRO	0	0.058	0.015	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	55	HIS	0	0.049	0.031	39.885	-0.005	-0.005	0.000	0.000	0.000	0.000
34	D	56	MET	0	-0.015	-0.005	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	57	ARG	1	0.770	0.879	30.966	0.103	0.103	0.000	0.000	0.000	0.000
36	D	58	LYS	1	0.906	0.951	36.781	0.067	0.067	0.000	0.000	0.000	0.000
37	D	59	MET	0	0.004	0.000	37.532	-0.003	-0.003	0.000	0.000	0.000	0.000
38	D	60	LEU	0	-0.028	-0.014	36.417	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	61	ALA	0	0.020	0.003	33.326	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	62	TYR	0	0.023	-0.001	34.090	-0.003	-0.003	0.000	0.000	0.000	0.000
41	D	63	TRP	0	0.022	0.023	36.112	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	64	MET	0	-0.054	-0.039	32.367	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	65	LEU	0	0.030	0.020	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
44	D	66	GLU	-1	-0.905	-0.956	32.688	-0.082	-0.082	0.000	0.000	0.000	0.000
45	D	67	VAL	0	-0.020	-0.012	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
46	D	68	CYS	0	-0.067	-0.038	29.129	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	69	GLU	-1	-0.815	-0.873	29.965	-0.132	-0.132	0.000	0.000	0.000	0.000
48	D	70	GLU	-1	-0.943	-0.966	31.988	-0.087	-0.087	0.000	0.000	0.000	0.000
49	D	71	GLN	0	-0.074	-0.031	31.908	0.007	0.007	0.000	0.000	0.000	0.000
50	D	72	ARG	1	0.740	0.834	29.238	0.121	0.121	0.000	0.000	0.000	0.000
51	D	73	CYS	0	-0.034	-0.014	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	74	GLU	-1	-0.910	-0.955	21.688	-0.252	-0.252	0.000	0.000	0.000	0.000
53	D	75	GLU	-1	-0.874	-0.941	22.775	-0.189	-0.189	0.000	0.000	0.000	0.000
54	D	76	GLU	-1	-0.859	-0.907	17.284	-0.394	-0.394	0.000	0.000	0.000	0.000
55	D	77	VAL	0	-0.010	-0.006	21.956	0.005	0.005	0.000	0.000	0.000	0.000
56	D	78	PHE	0	0.041	0.015	25.062	0.009	0.009	0.000	0.000	0.000	0.000
57	D	79	PRO	0	0.030	-0.004	23.439	0.010	0.010	0.000	0.000	0.000	0.000
58	D	80	LEU	0	-0.014	0.008	21.563	0.007	0.007	0.000	0.000	0.000	0.000
59	D	81	ALA	0	-0.001	0.009	24.944	0.011	0.011	0.000	0.000	0.000	0.000
60	D	82	MET	0	-0.014	0.000	28.318	0.014	0.014	0.000	0.000	0.000	0.000
61	D	83	ASN	0	-0.006	-0.007	24.776	0.007	0.007	0.000	0.000	0.000	0.000
62	D	84	TYR	0	-0.020	-0.041	23.622	0.013	0.013	0.000	0.000	0.000	0.000
63	D	85	LEU	0	0.028	0.014	29.143	0.011	0.011	0.000	0.000	0.000	0.000
64	D	86	ASP	-1	-0.730	-0.832	30.377	-0.098	-0.098	0.000	0.000	0.000	0.000
65	D	87	ARG	1	0.841	0.939	24.835	0.167	0.167	0.000	0.000	0.000	0.000
66	D	88	TYR	0	0.019	0.004	30.817	0.008	0.008	0.000	0.000	0.000	0.000
67	D	89	LEU	0	0.002	-0.012	33.731	0.008	0.008	0.000	0.000	0.000	0.000
68	D	90	SER	0	-0.064	-0.045	32.907	0.006	0.006	0.000	0.000	0.000	0.000
69	D	91	CYS	0	-0.106	-0.036	34.080	0.005	0.005	0.000	0.000	0.000	0.000
70	D	92	VAL	0	-0.026	-0.022	36.636	0.004	0.004	0.000	0.000	0.000	0.000
71	D	93	PRO	0	0.005	0.008	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	94	THR	0	-0.014	0.004	39.913	0.003	0.003	0.000	0.000	0.000	0.000
73	D	95	ARG	1	0.957	0.972	42.557	0.048	0.048	0.000	0.000	0.000	0.000
74	D	96	LYS	1	0.985	0.979	44.244	0.043	0.043	0.000	0.000	0.000	0.000
75	D	97	ALA	0	-0.016	-0.013	44.983	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	98	GLN	0	-0.004	-0.003	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	99	LEU	0	0.003	0.020	39.109	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	100	GLN	0	0.082	0.041	39.327	-0.005	-0.005	0.000	0.000	0.000	0.000
79	D	101	LEU	0	-0.001	0.008	39.213	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	102	LEU	0	-0.018	-0.010	35.389	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	103	GLY	0	0.048	0.026	35.043	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	104	ALA	0	0.048	0.021	34.274	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	105	VAL	0	-0.029	-0.013	33.755	-0.005	-0.005	0.000	0.000	0.000	0.000
84	D	106	CYS	0	-0.082	-0.033	31.086	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	107	MET	0	0.050	0.024	29.789	-0.012	-0.012	0.000	0.000	0.000	0.000
86	D	108	LEU	0	-0.046	-0.014	29.872	-0.007	-0.007	0.000	0.000	0.000	0.000
87	D	109	LEU	0	-0.028	-0.026	28.567	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	110	ALA	0	-0.024	-0.006	25.701	-0.012	-0.012	0.000	0.000	0.000	0.000
89	D	111	SER	0	-0.012	-0.028	24.904	-0.013	-0.013	0.000	0.000	0.000	0.000
90	D	112	LYS	1	0.790	0.856	25.554	0.111	0.111	0.000	0.000	0.000	0.000
91	D	113	LEU	0	-0.053	-0.006	21.300	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	114	ARG	1	0.749	0.827	17.297	0.337	0.337	0.000	0.000	0.000	0.000
93	D	115	GLU	-1	-0.709	-0.802	21.518	-0.179	-0.179	0.000	0.000	0.000	0.000
94	D	116	THR	0	-0.005	-0.007	22.085	0.006	0.006	0.000	0.000	0.000	0.000
95	D	117	THR	0	-0.086	-0.055	24.377	0.015	0.015	0.000	0.000	0.000	0.000
96	D	118	PRO	0	-0.001	0.019	26.588	0.006	0.006	0.000	0.000	0.000	0.000
97	D	119	LEU	0	0.010	0.013	28.919	0.012	0.012	0.000	0.000	0.000	0.000
98	D	120	THR	0	0.021	0.005	32.179	0.001	0.001	0.000	0.000	0.000	0.000
99	D	121	ILE	0	0.013	-0.022	35.285	0.001	0.001	0.000	0.000	0.000	0.000
100	D	122	GLU	-1	-0.958	-0.975	37.631	-0.072	-0.072	0.000	0.000	0.000	0.000
101	D	123	LYS	1	0.911	0.939	34.669	0.103	0.103	0.000	0.000	0.000	0.000
102	D	124	LEU	0	0.021	0.025	33.713	0.001	0.001	0.000	0.000	0.000	0.000
103	D	125	CYS	0	-0.084	-0.026	37.972	0.004	0.004	0.000	0.000	0.000	0.000
104	D	126	ILE	0	0.039	0.013	40.403	0.003	0.003	0.000	0.000	0.000	0.000
105	D	127	TYR	0	0.060	0.032	36.293	0.004	0.004	0.000	0.000	0.000	0.000
106	D	128	THR	0	-0.121	-0.064	40.451	0.001	0.001	0.000	0.000	0.000	0.000
107	D	129	ASP	-1	-0.880	-0.945	42.785	-0.053	-0.053	0.000	0.000	0.000	0.000
108	D	130	HIS	0	-0.035	-0.026	45.087	0.002	0.002	0.000	0.000	0.000	0.000
109	D	131	ALA	0	-0.050	-0.007	46.122	0.001	0.001	0.000	0.000	0.000	0.000
110	D	132	VAL	0	-0.055	-0.020	41.197	0.001	0.001	0.000	0.000	0.000	0.000
111	D	133	SER	0	0.047	0.009	43.579	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	134	PRO	0	0.058	0.008	41.994	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	135	ARG	1	0.906	0.962	42.348	0.050	0.050	0.000	0.000	0.000	0.000
114	D	136	GLN	0	0.118	0.070	42.274	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	137	LEU	0	0.033	0.027	36.935	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	138	ARG	1	0.909	0.951	37.592	0.066	0.066	0.000	0.000	0.000	0.000
117	D	139	ASP	-1	-0.891	-0.950	38.182	-0.068	-0.068	0.000	0.000	0.000	0.000
118	D	140	TRP	0	0.003	-0.027	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	141	GLU	-1	-0.771	-0.863	32.641	-0.118	-0.118	0.000	0.000	0.000	0.000
120	D	142	VAL	0	0.020	0.007	34.150	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	143	LEU	0	-0.038	-0.004	35.480	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	144	VAL	0	-0.001	-0.011	31.794	0.001	0.001	0.000	0.000	0.000	0.000
123	D	145	LEU	0	0.033	0.027	29.331	-0.004	-0.004	0.000	0.000	0.000	0.000
124	D	146	GLY	0	-0.002	0.003	31.279	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	147	LYS	1	0.830	0.905	33.200	0.070	0.070	0.000	0.000	0.000	0.000
126	D	148	LEU	0	-0.022	-0.001	28.599	0.002	0.002	0.000	0.000	0.000	0.000
127	D	149	LYS	1	0.909	0.949	28.242	0.073	0.073	0.000	0.000	0.000	0.000
128	D	150	TRP	0	0.017	0.000	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
129	D	151	ASP	-1	-0.792	-0.829	22.565	-0.195	-0.195	0.000	0.000	0.000	0.000
130	D	152	LEU	0	0.049	0.008	24.331	0.001	0.001	0.000	0.000	0.000	0.000
131	D	153	ALA	0	-0.011	0.019	18.658	-0.007	-0.007	0.000	0.000	0.000	0.000
132	D	154	ALA	0	-0.022	-0.017	18.761	-0.025	-0.025	0.000	0.000	0.000	0.000
133	D	155	VAL	0	0.016	0.015	15.344	-0.018	-0.018	0.000	0.000	0.000	0.000
134	D	156	ILE	0	-0.042	-0.025	18.056	0.049	0.049	0.000	0.000	0.000	0.000
135	D	157	ALA	0	0.013	-0.001	18.026	-0.038	-0.038	0.000	0.000	0.000	0.000
136	D	158	HIS	0	0.000	-0.021	17.735	0.013	0.013	0.000	0.000	0.000	0.000
137	D	159	ASP	-1	-0.754	-0.837	14.281	-0.440	-0.440	0.000	0.000	0.000	0.000
138	D	160	PHE	0	0.009	-0.010	13.121	-0.128	-0.128	0.000	0.000	0.000	0.000
139	D	161	LEU	0	0.011	0.012	13.588	-0.033	-0.033	0.000	0.000	0.000	0.000
140	D	162	ALA	0	0.018	0.010	11.469	0.021	0.021	0.000	0.000	0.000	0.000
141	D	163	PHE	0	0.008	-0.003	6.677	-0.042	-0.042	0.000	0.000	0.000	0.000
142	D	164	ILE	0	-0.002	-0.001	10.301	0.053	0.053	0.000	0.000	0.000	0.000
143	D	165	LEU	0	0.021	0.015	13.185	0.071	0.071	0.000	0.000	0.000	0.000
144	D	166	HIS	0	-0.040	-0.023	9.734	0.119	0.119	0.000	0.000	0.000	0.000
145	D	167	ARG	1	0.860	0.939	8.914	0.149	0.149	0.000	0.000	0.000	0.000
146	D	168	LEU	0	0.045	0.041	12.269	0.057	0.057	0.000	0.000	0.000	0.000
147	D	169	SER	0	-0.032	-0.013	15.681	0.002	0.002	0.000	0.000	0.000	0.000
148	D	170	LEU	0	-0.014	-0.011	17.089	0.007	0.007	0.000	0.000	0.000	0.000
149	D	171	PRO	0	0.004	0.023	16.654	-0.025	-0.025	0.000	0.000	0.000	0.000
150	D	172	ARG	1	0.925	0.916	10.956	0.345	0.345	0.000	0.000	0.000	0.000
151	D	173	ASP	-1	-0.901	-0.948	17.913	-0.102	-0.102	0.000	0.000	0.000	0.000
152	D	174	ARG	1	0.929	0.953	20.922	0.076	0.076	0.000	0.000	0.000	0.000
153	D	175	GLN	0	-0.011	-0.001	14.524	-0.029	-0.029	0.000	0.000	0.000	0.000
154	D	176	ALA	0	-0.014	0.006	20.029	-0.010	-0.010	0.000	0.000	0.000	0.000
155	D	177	LEU	0	0.009	-0.003	22.222	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	178	VAL	0	0.036	0.021	21.061	0.001	0.001	0.000	0.000	0.000	0.000
157	D	179	LYS	1	0.879	0.942	17.921	0.272	0.272	0.000	0.000	0.000	0.000
158	D	180	LYS	1	1.011	1.005	21.158	0.131	0.131	0.000	0.000	0.000	0.000
159	D	181	HIS	0	0.019	0.013	24.464	0.000	0.000	0.000	0.000	0.000	0.000
160	D	182	ALA	0	0.064	0.030	21.898	0.006	0.006	0.000	0.000	0.000	0.000
161	D	183	GLN	0	-0.011	-0.005	21.912	-0.005	-0.005	0.000	0.000	0.000	0.000
162	D	184	THR	0	-0.052	-0.022	24.247	0.009	0.009	0.000	0.000	0.000	0.000
163	D	185	PHE	0	0.060	0.026	26.122	0.007	0.007	0.000	0.000	0.000	0.000
164	D	186	LEU	0	-0.002	0.005	20.741	0.001	0.001	0.000	0.000	0.000	0.000
165	D	187	ALA	0	0.001	0.006	25.414	0.003	0.003	0.000	0.000	0.000	0.000
166	D	188	LEU	0	0.017	0.014	28.237	0.005	0.005	0.000	0.000	0.000	0.000
167	D	189	CYS	0	-0.013	-0.012	26.718	0.006	0.006	0.000	0.000	0.000	0.000
168	D	190	ALA	0	-0.010	0.008	27.062	0.004	0.004	0.000	0.000	0.000	0.000
169	D	191	THR	0	-0.044	-0.032	28.864	0.009	0.009	0.000	0.000	0.000	0.000
170	D	192	ASP	-1	-0.794	-0.891	32.029	-0.070	-0.070	0.000	0.000	0.000	0.000
171	D	193	TYR	0	-0.029	-0.029	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	194	THR	0	-0.080	-0.056	33.134	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	195	PHE	0	0.072	0.040	28.042	0.001	0.001	0.000	0.000	0.000	0.000
174	D	196	ALA	0	-0.034	-0.007	28.094	-0.009	-0.009	0.000	0.000	0.000	0.000
175	D	197	MET	0	-0.050	-0.028	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
176	D	198	TYR	0	-0.033	-0.036	25.758	0.004	0.004	0.000	0.000	0.000	0.000
177	D	199	PRO	0	0.038	0.014	21.631	-0.011	-0.011	0.000	0.000	0.000	0.000
178	D	200	PRO	0	-0.002	-0.004	19.077	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	201	SER	0	-0.014	-0.045	16.861	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	202	MET	0	0.026	0.012	18.415	0.004	0.004	0.000	0.000	0.000	0.000
181	D	203	ILE	0	0.023	0.010	21.720	0.005	0.005	0.000	0.000	0.000	0.000
182	D	204	ALA	0	-0.026	0.009	18.192	0.006	0.006	0.000	0.000	0.000	0.000
183	D	205	THR	0	-0.001	-0.007	18.518	0.000	0.000	0.000	0.000	0.000	0.000
184	D	206	GLY	0	0.051	0.033	20.104	0.017	0.017	0.000	0.000	0.000	0.000
185	D	207	SER	0	-0.050	-0.053	22.824	0.003	0.003	0.000	0.000	0.000	0.000
186	D	208	ILE	0	-0.013	-0.021	17.902	0.004	0.004	0.000	0.000	0.000	0.000
187	D	209	GLY	0	0.044	0.029	21.865	0.009	0.009	0.000	0.000	0.000	0.000
188	D	210	ALA	0	0.015	0.016	23.573	0.010	0.010	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.055	-0.015	23.883	0.008	0.008	0.000	0.000	0.000	0.000
190	D	212	VAL	0	-0.018	-0.027	20.880	0.006	0.006	0.000	0.000	0.000	0.000
191	D	213	GLN	0	-0.005	-0.002	24.247	0.014	0.014	0.000	0.000	0.000	0.000
192	D	214	GLY	0	-0.032	-0.015	27.425	0.008	0.008	0.000	0.000	0.000	0.000
193	D	215	LEU	0	-0.065	-0.033	25.597	0.000	0.000	0.000	0.000	0.000	0.000
194	D	216	GLY	0	0.000	0.008	27.841	0.002	0.002	0.000	0.000	0.000	0.000
195	D	217	ALA	0	-0.064	-0.017	23.127	0.006	0.006	0.000	0.000	0.000	0.000
196	D	218	CYS	0	0.004	-0.018	21.945	-0.013	-0.013	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.018	-0.007	23.108	0.009	0.009	0.000	0.000	0.000	0.000
198	D	220	MET	0	-0.026	0.001	26.060	-0.003	-0.003	0.000	0.000	0.000	0.000
199	D	221	SER	0	-0.015	-0.029	27.589	0.002	0.002	0.000	0.000	0.000	0.000
200	D	222	GLY	0	0.086	0.035	26.983	-0.005	-0.005	0.000	0.000	0.000	0.000
201	D	223	ASP	-1	-0.871	-0.916	26.641	-0.021	-0.021	0.000	0.000	0.000	0.000
202	D	224	GLU	-1	-0.816	-0.896	24.261	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	225	LEU	0	-0.036	-0.013	22.370	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	226	THR	0	0.014	-0.019	21.661	-0.009	-0.009	0.000	0.000	0.000	0.000
205	D	227	GLU	-1	-0.885	-0.942	22.154	0.002	0.002	0.000	0.000	0.000	0.000
206	D	228	LEU	0	-0.038	-0.016	17.797	0.008	0.008	0.000	0.000	0.000	0.000
207	D	229	LEU	0	-0.028	-0.013	17.427	-0.013	-0.013	0.000	0.000	0.000	0.000
208	D	230	ALA	0	0.030	0.035	17.829	-0.023	-0.023	0.000	0.000	0.000	0.000
209	D	231	GLY	0	-0.008	-0.003	17.420	0.000	0.000	0.000	0.000	0.000	0.000
210	D	232	ILE	0	-0.126	-0.056	12.557	0.002	0.002	0.000	0.000	0.000	0.000
211	D	233	THR	0	-0.030	-0.032	13.265	-0.039	-0.039	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.034	-0.002	15.647	-0.002	-0.002	0.000	0.000	0.000	0.000
213	D	235	THR	0	-0.040	-0.029	17.682	0.014	0.014	0.000	0.000	0.000	0.000
214	D	236	GLU	-1	-0.875	-0.941	20.760	-0.009	-0.009	0.000	0.000	0.000	0.000
215	D	237	VAL	0	0.033	0.005	23.686	-0.012	-0.012	0.000	0.000	0.000	0.000
216	D	238	ASP	-1	-0.900	-0.940	25.244	-0.020	-0.020	0.000	0.000	0.000	0.000
217	D	239	CYS	0	-0.048	-0.034	25.804	-0.005	-0.005	0.000	0.000	0.000	0.000
218	D	240	LEU	0	-0.030	-0.001	21.520	-0.010	-0.010	0.000	0.000	0.000	0.000
219	D	241	ARG	1	0.817	0.906	25.266	0.016	0.016	0.000	0.000	0.000	0.000
220	D	242	ALA	0	0.087	0.049	28.265	-0.004	-0.004	0.000	0.000	0.000	0.000
221	D	243	CYS	0	-0.063	-0.017	26.389	-0.008	-0.008	0.000	0.000	0.000	0.000
222	D	244	GLN	0	-0.001	-0.021	25.873	-0.009	-0.009	0.000	0.000	0.000	0.000
223	D	245	GLU	-1	-0.920	-0.964	28.026	-0.045	-0.045	0.000	0.000	0.000	0.000
224	D	246	GLN	0	-0.012	0.021	31.068	0.002	0.002	0.000	0.000	0.000	0.000
225	D	247	ILE	0	-0.018	-0.018	26.251	-0.002	-0.002	0.000	0.000	0.000	0.000
226	D	248	GLU	-1	-0.844	-0.936	29.872	-0.070	-0.070	0.000	0.000	0.000	0.000
227	D	249	ALA	0	-0.063	-0.010	32.266	0.003	0.003	0.000	0.000	0.000	0.000
228	D	250	ALA	0	0.043	0.011	33.100	0.001	0.001	0.000	0.000	0.000	0.000
229	D	251	LEU	0	-0.012	-0.003	31.707	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	252	ARG	1	0.846	0.913	34.549	0.059	0.059	0.000	0.000	0.000	0.000
231	D	253	GLU	-1	-0.965	-0.965	37.764	-0.048	-0.048	0.000	0.000	0.000	0.000
232	D	254	SER	0	-0.119	-0.056	36.228	0.001	0.001	0.000	0.000	0.000	0.000

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