FMO DATABASE

FMODB ID: 39QGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2927842.690546
FMO2-HF: Nuclear repulsion	2833068.080364
FMO2-HF: Total energy	-94774.610182
FMO2-MP2: Total energy	-95041.356175

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.
-3.738	-0.662	0.896	-1.462	-2.508	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 : -0.017 / q_NPA : -0.021

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	-0.082	-0.051	3.579	-0.310	1.003	0.000	-0.546	-0.767	0.001
4	D	26	ARG	1	0.943	0.965	2.361	-3.696	-2.127	0.897	-0.865	-1.600	0.007
5	D	27	VAL	0	0.046	0.036	4.633	-0.270	-0.076	-0.001	-0.051	-0.141	0.000
6	D	28	LEU	0	0.082	0.046	6.643	0.350	0.350	0.000	0.000	0.000	0.000
7	D	29	GLN	0	0.004	0.011	8.182	0.170	0.170	0.000	0.000	0.000	0.000
8	D	30	SER	0	-0.100	-0.052	9.109	-0.060	-0.060	0.000	0.000	0.000	0.000
9	D	31	LEU	0	0.029	0.005	10.691	0.040	0.040	0.000	0.000	0.000	0.000
10	D	32	LEU	0	0.014	0.004	12.700	0.039	0.039	0.000	0.000	0.000	0.000
11	D	33	ARG	1	0.901	0.953	13.211	-0.060	-0.060	0.000	0.000	0.000	0.000
12	D	34	LEU	0	-0.025	-0.002	14.415	0.013	0.013	0.000	0.000	0.000	0.000
13	D	35	GLU	-1	-0.768	-0.866	17.120	-0.087	-0.087	0.000	0.000	0.000	0.000
14	D	36	GLU	-1	-0.915	-0.958	19.361	-0.009	-0.009	0.000	0.000	0.000	0.000
15	D	37	ARG	1	0.768	0.877	21.008	0.123	0.123	0.000	0.000	0.000	0.000
16	D	38	TYR	0	-0.128	-0.069	18.939	-0.005	-0.005	0.000	0.000	0.000	0.000
17	D	39	VAL	0	0.070	0.046	23.336	-0.007	-0.007	0.000	0.000	0.000	0.000
18	D	40	PRO	0	-0.041	-0.022	25.622	0.007	0.007	0.000	0.000	0.000	0.000
19	D	41	ARG	1	0.965	0.980	29.297	0.050	0.050	0.000	0.000	0.000	0.000
20	D	42	ALA	0	0.006	0.001	30.956	0.006	0.006	0.000	0.000	0.000	0.000
21	D	43	SER	0	0.059	0.034	34.030	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	44	TYR	0	0.025	-0.009	34.239	0.005	0.005	0.000	0.000	0.000	0.000
23	D	45	PHE	0	-0.014	-0.008	37.984	0.001	0.001	0.000	0.000	0.000	0.000
24	D	46	GLN	0	0.013	-0.002	41.235	0.002	0.002	0.000	0.000	0.000	0.000
25	D	47	CYS	0	-0.067	-0.021	39.345	0.002	0.002	0.000	0.000	0.000	0.000
26	D	48	VAL	0	-0.086	-0.087	40.573	-0.002	-0.002	0.000	0.000	0.000	0.000
27	D	49	GLN	0	0.013	-0.026	43.666	0.000	0.000	0.000	0.000	0.000	0.000
28	D	50	ARG	1	0.897	0.951	46.381	0.030	0.030	0.000	0.000	0.000	0.000
29	D	51	GLU	-1	-0.841	-0.925	47.184	-0.036	-0.036	0.000	0.000	0.000	0.000
30	D	52	ILE	0	0.105	0.147	40.977	0.003	0.003	0.000	0.000	0.000	0.000
31	D	53	LYS	1	0.938	0.952	43.678	0.032	0.032	0.000	0.000	0.000	0.000
32	D	54	PRO	0	0.046	0.022	40.366	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	55	HIS	0	0.030	0.007	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
34	D	56	MET	0	-0.004	-0.002	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	57	ARG	1	0.835	0.919	31.660	0.071	0.071	0.000	0.000	0.000	0.000
36	D	58	LYS	1	0.967	0.986	37.176	0.040	0.040	0.000	0.000	0.000	0.000
37	D	59	MET	0	-0.002	0.001	38.378	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	60	LEU	0	-0.039	-0.013	37.343	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	61	ALA	0	0.020	0.011	34.240	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	62	TYR	0	0.070	0.017	34.984	-0.006	-0.006	0.000	0.000	0.000	0.000
41	D	63	TRP	0	0.012	0.019	37.162	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	64	MET	0	-0.058	-0.015	33.248	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	65	LEU	0	0.024	0.019	31.073	-0.006	-0.006	0.000	0.000	0.000	0.000
44	D	66	GLU	-1	-0.898	-0.950	33.641	-0.071	-0.071	0.000	0.000	0.000	0.000
45	D	67	VAL	0	0.002	0.013	34.263	-0.003	-0.003	0.000	0.000	0.000	0.000
46	D	68	CYS	0	-0.078	-0.050	29.900	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	69	GLU	-1	-0.890	-0.948	30.214	-0.122	-0.122	0.000	0.000	0.000	0.000
48	D	70	GLU	-1	-0.978	-0.980	32.638	-0.079	-0.079	0.000	0.000	0.000	0.000
49	D	71	GLN	0	-0.068	-0.020	32.186	0.003	0.003	0.000	0.000	0.000	0.000
50	D	72	ARG	1	0.822	0.926	29.692	0.112	0.112	0.000	0.000	0.000	0.000
51	D	73	CYS	0	-0.045	-0.005	27.857	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	74	GLU	-1	-0.926	-0.956	21.606	-0.248	-0.248	0.000	0.000	0.000	0.000
53	D	75	GLU	-1	-0.917	-0.974	22.756	-0.151	-0.151	0.000	0.000	0.000	0.000
54	D	76	GLU	-1	-0.946	-0.969	19.148	-0.319	-0.319	0.000	0.000	0.000	0.000
55	D	77	VAL	0	-0.014	-0.006	22.762	0.009	0.009	0.000	0.000	0.000	0.000
56	D	78	PHE	0	0.047	0.026	25.755	0.008	0.008	0.000	0.000	0.000	0.000
57	D	79	PRO	0	0.043	0.004	24.383	0.010	0.010	0.000	0.000	0.000	0.000
58	D	80	LEU	0	-0.009	0.006	22.723	0.008	0.008	0.000	0.000	0.000	0.000
59	D	81	ALA	0	0.000	-0.001	25.482	0.010	0.010	0.000	0.000	0.000	0.000
60	D	82	MET	0	0.002	-0.006	29.084	0.011	0.011	0.000	0.000	0.000	0.000
61	D	83	ASN	0	-0.010	0.007	25.144	0.004	0.004	0.000	0.000	0.000	0.000
62	D	84	TYR	0	-0.048	-0.044	24.389	0.011	0.011	0.000	0.000	0.000	0.000
63	D	85	LEU	0	0.025	0.008	29.620	0.010	0.010	0.000	0.000	0.000	0.000
64	D	86	ASP	-1	-0.753	-0.850	30.585	-0.069	-0.069	0.000	0.000	0.000	0.000
65	D	87	ARG	1	0.836	0.926	24.977	0.134	0.134	0.000	0.000	0.000	0.000
66	D	88	TYR	0	0.019	-0.001	31.205	0.008	0.008	0.000	0.000	0.000	0.000
67	D	89	LEU	0	-0.024	-0.023	34.152	0.006	0.006	0.000	0.000	0.000	0.000
68	D	90	SER	0	-0.050	-0.045	33.427	0.006	0.006	0.000	0.000	0.000	0.000
69	D	91	CYS	0	-0.088	-0.034	34.323	0.004	0.004	0.000	0.000	0.000	0.000
70	D	92	VAL	0	-0.050	-0.021	36.989	0.004	0.004	0.000	0.000	0.000	0.000
71	D	93	PRO	0	-0.011	0.001	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	94	THR	0	0.005	0.012	40.432	0.002	0.002	0.000	0.000	0.000	0.000
73	D	95	ARG	1	0.958	0.968	42.972	0.040	0.040	0.000	0.000	0.000	0.000
74	D	96	LYS	1	1.019	0.992	44.863	0.034	0.034	0.000	0.000	0.000	0.000
75	D	97	ALA	0	-0.044	-0.027	45.762	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	98	GLN	0	-0.013	-0.006	43.568	-0.002	-0.002	0.000	0.000	0.000	0.000
77	D	99	LEU	0	0.005	0.019	39.972	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	100	GLN	0	0.073	0.026	40.242	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	101	LEU	0	-0.003	0.008	40.095	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	102	LEU	0	-0.030	-0.014	36.093	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	103	GLY	0	0.034	-0.019	36.013	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	104	ALA	0	0.062	0.034	35.019	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	105	VAL	0	-0.029	0.003	34.188	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	106	CYS	0	-0.053	-0.012	31.555	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	107	MET	0	0.067	0.040	30.466	-0.012	-0.012	0.000	0.000	0.000	0.000
86	D	108	LEU	0	-0.031	-0.017	30.304	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	109	LEU	0	-0.039	-0.024	29.048	-0.009	-0.009	0.000	0.000	0.000	0.000
88	D	110	ALA	0	0.001	0.003	26.268	-0.012	-0.012	0.000	0.000	0.000	0.000
89	D	111	SER	0	-0.002	-0.015	25.469	-0.016	-0.016	0.000	0.000	0.000	0.000
90	D	112	LYS	1	0.816	0.858	26.116	0.111	0.111	0.000	0.000	0.000	0.000
91	D	113	LEU	0	-0.086	-0.026	22.157	-0.007	-0.007	0.000	0.000	0.000	0.000
92	D	114	ARG	1	0.828	0.914	18.013	0.286	0.286	0.000	0.000	0.000	0.000
93	D	115	GLU	-1	-0.725	-0.849	22.074	-0.179	-0.179	0.000	0.000	0.000	0.000
94	D	116	THR	0	-0.022	-0.014	22.533	0.009	0.009	0.000	0.000	0.000	0.000
95	D	117	THR	0	-0.060	-0.029	24.758	0.012	0.012	0.000	0.000	0.000	0.000
96	D	118	PRO	0	0.015	0.025	27.105	0.008	0.008	0.000	0.000	0.000	0.000
97	D	119	LEU	0	0.006	0.009	29.278	0.011	0.011	0.000	0.000	0.000	0.000
98	D	120	THR	0	0.016	0.000	32.638	0.001	0.001	0.000	0.000	0.000	0.000
99	D	121	ILE	0	0.004	-0.024	35.673	0.002	0.002	0.000	0.000	0.000	0.000
100	D	122	GLU	-1	-0.925	-0.971	38.104	-0.067	-0.067	0.000	0.000	0.000	0.000
101	D	123	LYS	1	0.928	0.971	35.730	0.101	0.101	0.000	0.000	0.000	0.000
102	D	124	LEU	0	0.044	0.024	34.298	0.003	0.003	0.000	0.000	0.000	0.000
103	D	125	CYS	0	-0.076	-0.033	38.583	0.004	0.004	0.000	0.000	0.000	0.000
104	D	126	ILE	0	0.028	0.007	41.258	0.004	0.004	0.000	0.000	0.000	0.000
105	D	127	TYR	0	0.013	-0.017	37.225	0.003	0.003	0.000	0.000	0.000	0.000
106	D	128	THR	0	-0.124	-0.058	41.095	0.002	0.002	0.000	0.000	0.000	0.000
107	D	129	ASP	-1	-0.873	-0.939	43.488	-0.048	-0.048	0.000	0.000	0.000	0.000
108	D	130	HIS	0	-0.053	-0.017	45.752	0.002	0.002	0.000	0.000	0.000	0.000
109	D	131	ALA	0	-0.033	-0.009	46.644	0.002	0.002	0.000	0.000	0.000	0.000
110	D	132	VAL	0	-0.032	-0.009	41.972	0.001	0.001	0.000	0.000	0.000	0.000
111	D	133	SER	0	0.021	0.013	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	134	PRO	0	0.081	0.010	42.675	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	135	ARG	1	0.897	0.933	42.560	0.048	0.048	0.000	0.000	0.000	0.000
114	D	136	GLN	0	0.070	0.036	43.536	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	137	LEU	0	0.042	0.027	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	138	ARG	1	0.946	0.978	38.599	0.066	0.066	0.000	0.000	0.000	0.000
117	D	139	ASP	-1	-0.889	-0.935	38.859	-0.065	-0.065	0.000	0.000	0.000	0.000
118	D	140	TRP	0	-0.010	-0.028	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	141	GLU	-1	-0.819	-0.886	33.216	-0.111	-0.111	0.000	0.000	0.000	0.000
120	D	142	VAL	0	0.009	0.003	34.521	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	143	LEU	0	-0.071	-0.024	35.976	0.000	0.000	0.000	0.000	0.000	0.000
122	D	144	VAL	0	0.001	-0.016	32.295	0.002	0.002	0.000	0.000	0.000	0.000
123	D	145	LEU	0	0.061	0.038	29.571	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	146	GLY	0	-0.002	0.012	31.523	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	147	LYS	1	0.876	0.937	33.589	0.059	0.059	0.000	0.000	0.000	0.000
126	D	148	LEU	0	-0.022	0.008	28.970	0.004	0.004	0.000	0.000	0.000	0.000
127	D	149	LYS	1	0.923	0.954	28.605	0.060	0.060	0.000	0.000	0.000	0.000
128	D	150	TRP	0	-0.008	-0.014	27.784	-0.005	-0.005	0.000	0.000	0.000	0.000
129	D	151	ASP	-1	-0.813	-0.860	22.860	-0.167	-0.167	0.000	0.000	0.000	0.000
130	D	152	LEU	0	0.045	0.014	24.459	0.007	0.007	0.000	0.000	0.000	0.000
131	D	153	ALA	0	0.011	0.039	18.873	-0.005	-0.005	0.000	0.000	0.000	0.000
132	D	154	ALA	0	-0.026	-0.037	19.186	-0.013	-0.013	0.000	0.000	0.000	0.000
133	D	155	VAL	0	0.005	0.010	15.946	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	156	ILE	0	0.005	-0.002	18.645	0.041	0.041	0.000	0.000	0.000	0.000
135	D	157	ALA	0	0.046	0.022	18.762	-0.030	-0.030	0.000	0.000	0.000	0.000
136	D	158	HIS	0	0.088	0.049	18.507	0.004	0.004	0.000	0.000	0.000	0.000
137	D	159	ASP	-1	-0.854	-0.920	15.132	-0.384	-0.384	0.000	0.000	0.000	0.000
138	D	160	PHE	0	-0.010	-0.024	13.873	-0.091	-0.091	0.000	0.000	0.000	0.000
139	D	161	LEU	0	-0.004	0.008	14.291	-0.010	-0.010	0.000	0.000	0.000	0.000
140	D	162	ALA	0	0.030	0.007	12.284	0.013	0.013	0.000	0.000	0.000	0.000
141	D	163	PHE	0	0.002	0.001	7.132	0.027	0.027	0.000	0.000	0.000	0.000
142	D	164	ILE	0	0.013	-0.003	10.862	0.073	0.073	0.000	0.000	0.000	0.000
143	D	165	LEU	0	-0.002	-0.016	13.539	0.059	0.059	0.000	0.000	0.000	0.000
144	D	166	HIS	0	-0.030	-0.024	9.690	0.055	0.055	0.000	0.000	0.000	0.000
145	D	167	ARG	1	0.884	0.965	7.611	-0.317	-0.317	0.000	0.000	0.000	0.000
146	D	168	LEU	0	0.038	0.052	12.090	0.045	0.045	0.000	0.000	0.000	0.000
147	D	169	SER	0	-0.016	-0.001	15.303	0.008	0.008	0.000	0.000	0.000	0.000
148	D	170	LEU	0	-0.014	-0.009	17.243	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	171	PRO	0	0.028	0.026	16.777	-0.014	-0.014	0.000	0.000	0.000	0.000
150	D	172	ARG	1	0.935	0.923	11.780	0.379	0.379	0.000	0.000	0.000	0.000
151	D	173	ASP	-1	-0.910	-0.945	17.974	-0.093	-0.093	0.000	0.000	0.000	0.000
152	D	174	ARG	1	0.933	0.954	21.070	0.048	0.048	0.000	0.000	0.000	0.000
153	D	175	GLN	0	0.002	0.007	14.658	-0.023	-0.023	0.000	0.000	0.000	0.000
154	D	176	ALA	0	-0.024	0.003	20.353	-0.009	-0.009	0.000	0.000	0.000	0.000
155	D	177	LEU	0	0.034	0.000	22.830	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	178	VAL	0	0.036	0.018	21.374	0.001	0.001	0.000	0.000	0.000	0.000
157	D	179	LYS	1	0.972	0.989	17.797	0.287	0.287	0.000	0.000	0.000	0.000
158	D	180	LYS	1	0.975	0.993	21.664	0.105	0.105	0.000	0.000	0.000	0.000
159	D	181	HIS	0	0.023	0.017	25.048	-0.002	-0.002	0.000	0.000	0.000	0.000
160	D	182	ALA	0	0.048	0.007	22.390	0.006	0.006	0.000	0.000	0.000	0.000
161	D	183	GLN	0	-0.007	-0.026	21.682	0.007	0.007	0.000	0.000	0.000	0.000
162	D	184	THR	0	-0.014	0.016	24.980	0.005	0.005	0.000	0.000	0.000	0.000
163	D	185	PHE	0	0.054	0.026	26.381	0.007	0.007	0.000	0.000	0.000	0.000
164	D	186	LEU	0	-0.026	-0.010	21.299	0.000	0.000	0.000	0.000	0.000	0.000
165	D	187	ALA	0	0.017	0.007	25.738	0.002	0.002	0.000	0.000	0.000	0.000
166	D	188	LEU	0	0.032	0.022	28.614	0.005	0.005	0.000	0.000	0.000	0.000
167	D	189	CYS	0	-0.002	0.015	27.293	0.007	0.007	0.000	0.000	0.000	0.000
168	D	190	ALA	0	-0.023	0.003	27.854	0.004	0.004	0.000	0.000	0.000	0.000
169	D	191	THR	0	-0.087	-0.070	29.596	0.005	0.005	0.000	0.000	0.000	0.000
170	D	192	ASP	-1	-0.838	-0.932	32.615	-0.042	-0.042	0.000	0.000	0.000	0.000
171	D	193	TYR	0	-0.047	-0.048	32.636	0.001	0.001	0.000	0.000	0.000	0.000
172	D	194	THR	0	-0.025	-0.008	33.088	0.000	0.000	0.000	0.000	0.000	0.000
173	D	195	PHE	0	0.032	0.019	28.559	0.003	0.003	0.000	0.000	0.000	0.000
174	D	196	ALA	0	-0.045	-0.011	28.534	-0.006	-0.006	0.000	0.000	0.000	0.000
175	D	197	MET	0	-0.050	-0.034	28.497	-0.007	-0.007	0.000	0.000	0.000	0.000
176	D	198	TYR	0	-0.036	-0.009	26.040	0.005	0.005	0.000	0.000	0.000	0.000
177	D	199	PRO	0	0.032	0.018	21.933	-0.012	-0.012	0.000	0.000	0.000	0.000
178	D	200	PRO	0	0.018	0.005	19.394	0.000	0.000	0.000	0.000	0.000	0.000
179	D	201	SER	0	0.010	-0.019	17.440	0.001	0.001	0.000	0.000	0.000	0.000
180	D	202	MET	0	0.007	-0.008	18.901	0.004	0.004	0.000	0.000	0.000	0.000
181	D	203	ILE	0	0.042	0.016	22.077	0.002	0.002	0.000	0.000	0.000	0.000
182	D	204	ALA	0	-0.028	0.001	18.597	0.000	0.000	0.000	0.000	0.000	0.000
183	D	205	THR	0	-0.027	-0.016	18.661	0.000	0.000	0.000	0.000	0.000	0.000
184	D	206	GLY	0	0.074	0.042	20.098	0.013	0.013	0.000	0.000	0.000	0.000
185	D	207	SER	0	-0.045	-0.050	23.352	0.001	0.001	0.000	0.000	0.000	0.000
186	D	208	ILE	0	-0.030	-0.015	17.884	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	209	GLY	0	0.024	0.011	22.054	0.005	0.005	0.000	0.000	0.000	0.000
188	D	210	ALA	0	0.025	0.013	23.720	0.006	0.006	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.065	-0.022	23.988	0.002	0.002	0.000	0.000	0.000	0.000
190	D	212	VAL	0	0.004	0.001	21.161	0.003	0.003	0.000	0.000	0.000	0.000
191	D	213	GLN	0	0.026	0.026	24.557	0.006	0.006	0.000	0.000	0.000	0.000
192	D	214	GLY	0	-0.025	-0.003	27.588	0.005	0.005	0.000	0.000	0.000	0.000
193	D	215	LEU	0	-0.069	-0.034	25.658	-0.004	-0.004	0.000	0.000	0.000	0.000
194	D	216	GLY	0	0.002	0.023	28.122	0.001	0.001	0.000	0.000	0.000	0.000
195	D	217	ALA	0	-0.076	-0.060	23.340	0.004	0.004	0.000	0.000	0.000	0.000
196	D	218	CYS	0	0.008	-0.017	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.045	-0.024	23.444	0.011	0.011	0.000	0.000	0.000	0.000
198	D	220	MET	0	-0.028	-0.010	26.463	-0.006	-0.006	0.000	0.000	0.000	0.000
199	D	221	SER	0	0.024	0.022	27.178	0.001	0.001	0.000	0.000	0.000	0.000
200	D	222	GLY	0	0.061	0.042	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
201	D	223	ASP	-1	-0.906	-0.955	26.620	0.035	0.035	0.000	0.000	0.000	0.000
202	D	224	GLU	-1	-0.864	-0.945	24.550	0.061	0.061	0.000	0.000	0.000	0.000
203	D	225	LEU	0	-0.024	-0.012	21.570	0.006	0.006	0.000	0.000	0.000	0.000
204	D	226	THR	0	-0.015	-0.035	21.751	0.003	0.003	0.000	0.000	0.000	0.000
205	D	227	GLU	-1	-0.894	-0.952	22.281	0.096	0.096	0.000	0.000	0.000	0.000
206	D	228	LEU	0	-0.042	-0.014	17.345	0.022	0.022	0.000	0.000	0.000	0.000
207	D	229	LEU	0	-0.034	-0.016	17.341	0.009	0.009	0.000	0.000	0.000	0.000
208	D	230	ALA	0	0.004	0.009	17.642	-0.004	-0.004	0.000	0.000	0.000	0.000
209	D	231	GLY	0	0.009	0.008	17.462	0.013	0.013	0.000	0.000	0.000	0.000
210	D	232	ILE	0	-0.142	-0.062	12.250	0.057	0.057	0.000	0.000	0.000	0.000
211	D	233	THR	0	-0.040	-0.037	13.698	0.032	0.032	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.006	0.012	15.797	0.000	0.000	0.000	0.000	0.000	0.000
213	D	235	THR	0	-0.049	-0.016	17.684	-0.008	-0.008	0.000	0.000	0.000	0.000
214	D	236	GLU	-1	-0.888	-0.951	20.921	0.079	0.079	0.000	0.000	0.000	0.000
215	D	237	VAL	0	0.029	-0.003	23.828	-0.014	-0.014	0.000	0.000	0.000	0.000
216	D	238	ASP	-1	-0.912	-0.954	25.451	0.041	0.041	0.000	0.000	0.000	0.000
217	D	239	CYS	0	-0.023	-0.015	25.701	-0.009	-0.009	0.000	0.000	0.000	0.000
218	D	240	LEU	0	-0.008	0.009	21.684	-0.011	-0.011	0.000	0.000	0.000	0.000
219	D	241	ARG	1	0.979	1.003	25.491	-0.047	-0.047	0.000	0.000	0.000	0.000
220	D	242	ALA	0	0.064	0.043	28.608	-0.006	-0.006	0.000	0.000	0.000	0.000
221	D	243	CYS	0	-0.079	-0.030	26.663	-0.010	-0.010	0.000	0.000	0.000	0.000
222	D	244	GLN	0	-0.015	-0.019	26.190	-0.004	-0.004	0.000	0.000	0.000	0.000
223	D	245	GLU	-1	-0.924	-0.969	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
224	D	246	GLN	0	-0.015	0.000	31.565	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	247	ILE	0	-0.021	-0.012	26.749	-0.004	-0.004	0.000	0.000	0.000	0.000
226	D	248	GLU	-1	-0.895	-0.963	29.955	-0.029	-0.029	0.000	0.000	0.000	0.000
227	D	249	ALA	0	-0.045	-0.017	32.712	0.000	0.000	0.000	0.000	0.000	0.000
228	D	250	ALA	0	0.032	0.015	33.490	0.000	0.000	0.000	0.000	0.000	0.000
229	D	251	LEU	0	-0.035	-0.019	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	252	ARG	1	0.847	0.916	34.758	0.025	0.025	0.000	0.000	0.000	0.000
231	D	253	GLU	-1	-0.965	-0.966	38.328	-0.024	-0.024	0.000	0.000	0.000	0.000
232	D	254	SER	0	-0.108	-0.041	36.864	0.000	0.000	0.000	0.000	0.000	0.000

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