FMO DATABASE

FMODB ID: 9RQG2

Calculation Name: 2W9F-B-Xray547

Preferred Name: G1/S-specific cyclin D1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2W9F

Chain ID: B

ChEMBL ID: CHEMBL3610

UniProt ID: P24385

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3757471.914265
FMO2-HF: Nuclear repulsion	3649162.188339
FMO2-HF: Total energy	-108309.725927
FMO2-MP2: Total energy	-108624.615504

3D Structure Molmil

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(A:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-291.183	-283.642	5.962	-5.785	-7.719	-0.063

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.760 / q_NPA : 1.884

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	A	7	GLU	-1	-0.875	-0.950	2.388	-151.653	-145.276	5.944	-5.437	-6.885	-0.060
4	A	8	PRO	0	-0.033	-0.016	4.324	7.563	7.664	-0.001	-0.008	-0.092	0.000
22	A	26	PRO	0	-0.067	-0.035	3.339	7.243	7.688	0.003	-0.132	-0.317	-0.001
71	A	78	CYS	0	-0.040	-0.007	4.070	-6.569	-6.129	0.018	-0.192	-0.266	-0.002
73	A	80	THR	0	-0.006	-0.014	4.408	-4.928	-4.833	-0.001	-0.011	-0.083	0.000
83	A	90	THR	0	-0.028	-0.012	4.129	0.337	0.420	-0.001	-0.005	-0.076	0.000
5	A	9	VAL	0	-0.043	-0.034	7.121	2.363	2.363	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.003	-0.002	10.911	3.789	3.789	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.908	-0.969	11.643	-38.404	-38.404	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.034	-0.008	14.083	1.501	1.501	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.053	0.032	15.823	2.001	2.001	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.023	-0.016	16.432	-1.711	-1.711	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.023	0.013	17.597	1.455	1.455	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.025	-0.007	19.108	-0.446	-0.446	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.025	-0.026	16.337	0.650	0.650	0.000	0.000	0.000	0.000
14	A	18	GLY	0	-0.005	0.003	15.111	-2.220	-2.220	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.034	-0.014	12.702	1.124	1.124	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.028	0.006	12.300	-2.820	-2.820	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.037	0.007	8.770	0.625	0.625	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.860	0.942	10.594	37.307	37.307	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.004	0.003	6.589	-2.191	-2.191	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.936	0.969	8.113	52.567	52.567	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.791	-0.900	5.723	-86.621	-86.621	0.000	0.000	0.000	0.000
23	A	27	HIS	0	-0.029	-0.016	5.233	4.862	4.862	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.031	0.027	8.421	6.608	6.608	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.021	0.007	9.774	4.175	4.175	0.000	0.000	0.000	0.000
26	A	30	HIS	0	-0.042	-0.039	11.561	2.235	2.235	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.002	-0.014	11.148	-4.421	-4.421	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.007	-0.001	8.369	1.229	1.229	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.001	0.008	10.782	-0.185	-0.185	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.038	-0.016	4.891	-3.326	-3.326	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.911	0.943	8.690	39.373	39.373	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.001	-0.008	7.433	-4.829	-4.829	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.007	0.015	9.886	3.503	3.503	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.848	0.926	12.060	32.286	32.286	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.020	0.005	14.200	1.695	1.695	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.002	0.009	16.383	-1.025	-1.025	0.000	0.000	0.000	0.000
37	A	41	ASN	0	-0.075	-0.057	17.055	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.002	0.004	18.591	1.126	1.126	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.929	-0.968	21.498	-21.748	-21.748	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.955	-0.975	23.128	-23.002	-23.002	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.023	-0.003	19.097	-0.935	-0.935	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.020	-0.022	13.323	-0.661	-0.661	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.016	0.017	16.774	1.197	1.197	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.063	0.008	19.297	-0.743	-0.743	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.004	-0.006	21.492	0.035	0.035	0.000	0.000	0.000	0.000
46	A	53	THR	0	0.054	0.027	15.130	0.371	0.371	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.004	0.002	16.517	-1.111	-1.111	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.944	0.981	17.768	23.192	23.192	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.806	-0.883	19.579	-24.765	-24.765	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.020	0.010	13.451	-0.374	-0.374	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.010	0.004	16.817	-0.806	-0.806	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.052	-0.035	18.376	0.465	0.465	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.012	0.008	17.727	0.508	0.508	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.865	0.934	12.602	42.589	42.589	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.949	0.975	17.381	24.589	24.589	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.007	0.002	20.837	0.849	0.849	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.828	-0.914	15.477	-37.604	-37.604	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.021	-0.010	19.699	0.339	0.339	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.045	-0.025	21.866	1.096	1.096	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.972	-0.975	21.472	-25.481	-25.481	0.000	0.000	0.000	0.000
61	A	68	HIS	0	-0.002	0.010	23.131	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.013	0.007	23.818	-0.942	-0.942	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.045	-0.030	24.895	0.284	0.284	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.007	-0.007	21.086	0.450	0.450	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.026	0.014	17.329	-0.485	-0.485	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.855	0.908	14.172	36.912	36.912	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.017	-0.004	12.028	-2.232	-2.232	0.000	0.000	0.000	0.000
68	A	75	MET	0	0.020	0.019	10.041	1.687	1.687	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.848	-0.900	6.444	-74.423	-74.423	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.030	-0.033	8.534	2.226	2.226	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.012	0.014	6.122	0.507	0.507	0.000	0.000	0.000	0.000
74	A	81	SER	0	-0.093	-0.054	7.217	3.029	3.029	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.994	0.976	10.599	44.675	44.675	0.000	0.000	0.000	0.000
76	A	83	THR	0	0.049	0.038	13.567	1.561	1.561	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.858	-0.922	16.433	-28.256	-28.256	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.940	0.970	18.695	25.120	25.120	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.814	-0.875	15.125	-32.474	-32.474	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.012	0.016	11.746	-2.099	-2.099	0.000	0.000	0.000	0.000
81	A	88	LYS	1	0.918	0.966	9.110	45.075	45.075	0.000	0.000	0.000	0.000
82	A	89	VAL	0	0.014	0.002	8.703	-4.831	-4.831	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.001	-0.004	7.100	-1.081	-1.081	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.006	0.005	6.241	-1.842	-1.842	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.046	0.001	8.997	2.892	2.892	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.773	-0.880	12.308	-35.761	-35.761	0.000	0.000	0.000	0.000
88	A	95	HIS	0	-0.011	-0.005	13.961	1.674	1.674	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.002	-0.001	15.890	0.820	0.820	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.914	-0.962	18.743	-32.258	-32.258	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.006	0.013	19.958	0.931	0.931	0.000	0.000	0.000	0.000
92	A	99	ASP	-1	-0.760	-0.864	22.191	-24.968	-24.968	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.031	0.018	23.727	0.780	0.780	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.790	0.871	26.752	21.846	21.846	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.034	-0.045	24.481	0.847	0.847	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.079	-0.042	27.229	0.454	0.454	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.011	-0.008	29.107	0.649	0.649	0.000	0.000	0.000	0.000
98	A	105	ASP	-1	-0.857	-0.916	30.665	-18.838	-18.838	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.846	0.914	27.441	22.609	22.609	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.026	0.039	33.104	0.409	0.409	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.005	-0.005	35.815	0.339	0.339	0.000	0.000	0.000	0.000
102	A	109	PRO	0	0.000	0.019	39.230	0.095	0.095	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.027	-0.003	41.627	0.235	0.235	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.031	-0.012	38.725	-0.198	-0.198	0.000	0.000	0.000	0.000
105	A	112	LEU	0	0.025	0.048	38.921	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.064	-0.040	39.256	-0.289	-0.289	0.000	0.000	0.000	0.000
107	A	114	ALA	0	0.110	0.046	41.435	0.037	0.037	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.875	-0.940	40.140	-15.328	-15.328	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.074	-0.044	35.120	-0.303	-0.303	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.081	0.043	35.950	-0.466	-0.466	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.891	0.939	36.502	14.253	14.253	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.917	-0.949	34.310	-18.771	-18.771	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.030	0.010	31.251	-0.442	-0.442	0.000	0.000	0.000	0.000
114	A	121	MET	0	0.011	0.015	32.462	-0.675	-0.675	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.884	0.931	34.585	16.088	16.088	0.000	0.000	0.000	0.000
116	A	123	GLN	0	-0.064	-0.040	30.054	-1.041	-1.041	0.000	0.000	0.000	0.000
117	A	124	PHE	0	0.013	0.006	28.964	-0.651	-0.651	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.027	0.011	30.246	-0.430	-0.430	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.963	0.988	31.514	18.471	18.471	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.024	0.016	27.626	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.024	-0.012	27.884	-0.385	-0.385	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.847	-0.947	29.564	-17.903	-17.903	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.013	0.004	24.696	0.130	0.130	0.000	0.000	0.000	0.000
124	A	131	LEU	0	0.013	0.004	24.114	-0.218	-0.218	0.000	0.000	0.000	0.000
125	A	132	HIS	1	0.813	0.898	27.629	19.574	19.574	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.010	0.012	30.985	0.275	0.275	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.093	-0.049	26.737	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.080	-0.036	27.887	-0.260	-0.260	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.022	-0.004	23.431	-0.430	-0.430	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.017	-0.008	26.667	0.559	0.559	0.000	0.000	0.000	0.000
131	A	138	HIS	0	-0.003	-0.024	22.715	-1.507	-1.507	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.876	0.953	24.497	21.519	21.519	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.899	-0.958	23.837	-22.865	-22.865	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.057	-0.020	24.526	-0.967	-0.967	0.000	0.000	0.000	0.000
135	A	142	LYS	0	0.024	0.007	24.175	0.633	0.633	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.014	-0.008	25.806	-0.617	-0.617	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.785	-0.905	22.213	-23.224	-23.224	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.064	-0.029	20.453	-0.464	-0.464	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.007	-0.009	22.120	-0.893	-0.893	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.016	0.020	18.488	0.351	0.351	0.000	0.000	0.000	0.000
141	A	148	VAL	0	0.012	0.006	23.161	0.460	0.460	0.000	0.000	0.000	0.000
142	A	149	THR	0	0.017	0.007	23.071	-0.606	-0.606	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.000	-0.005	24.383	0.790	0.790	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.043	-0.042	26.283	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.005	0.009	28.198	0.462	0.462	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.042	-0.013	25.764	0.137	0.137	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.032	0.014	26.263	-0.905	-0.905	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.822	0.894	20.141	29.438	29.438	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.016	0.007	22.823	-0.415	-0.415	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.030	0.015	18.902	-0.907	-0.907	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.842	-0.908	17.350	-34.238	-34.238	0.000	0.000	0.000	0.000
152	A	159	PHE	0	0.051	0.033	19.160	1.074	1.074	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.013	0.008	20.391	-1.106	-1.106	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.032	-0.016	16.020	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.020	0.011	19.394	-0.434	-0.434	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.835	0.896	21.996	23.470	23.470	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.025	0.001	15.344	0.009	0.009	0.000	0.000	0.000	0.000
158	A	165	TYR	0	-0.010	-0.027	12.968	-0.560	-0.560	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.031	-0.008	18.519	0.393	0.393	0.000	0.000	0.000	0.000
160	A	167	TYR	0	-0.088	-0.059	17.919	1.197	1.197	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.006	-0.010	13.950	-0.554	-0.554	0.000	0.000	0.000	0.000
162	A	169	MET	0	-0.007	-0.002	18.934	0.215	0.215	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.014	0.005	21.454	0.562	0.562	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.006	0.018	24.117	0.713	0.713	0.000	0.000	0.000	0.000
165	A	172	PHE	0	0.044	0.016	24.263	0.141	0.141	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.042	0.012	25.470	-0.161	-0.161	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.027	-0.004	27.293	0.483	0.483	0.000	0.000	0.000	0.000
168	A	175	VAL	0	-0.054	-0.035	21.155	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.040	0.013	22.702	-0.932	-0.932	0.000	0.000	0.000	0.000
170	A	177	THR	0	-0.025	0.001	24.745	0.494	0.494	0.000	0.000	0.000	0.000
171	A	178	LEU	0	0.016	-0.012	28.441	-0.152	-0.152	0.000	0.000	0.000	0.000
172	A	179	TRP	0	-0.037	-0.021	31.004	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.002	-0.022	29.117	0.131	0.131	0.000	0.000	0.000	0.000
174	A	181	ARG	0	-0.017	0.009	27.437	0.131	0.131	0.000	0.000	0.000	0.000
175	A	182	ALA	0	0.008	0.013	32.806	0.405	0.405	0.000	0.000	0.000	0.000
176	A	183	PRO	0	0.060	0.043	35.673	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.808	-0.896	36.453	-15.916	-15.916	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.115	-0.058	31.459	-0.215	-0.215	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.022	-0.009	31.082	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	187	LEU	0	0.053	0.027	35.059	0.210	0.210	0.000	0.000	0.000	0.000
181	A	188	GLN	0	-0.027	-0.020	37.353	0.120	0.120	0.000	0.000	0.000	0.000
182	A	189	SER	0	-0.014	-0.018	31.888	-0.413	-0.413	0.000	0.000	0.000	0.000
183	A	190	THR	0	0.018	0.006	32.560	-0.649	-0.649	0.000	0.000	0.000	0.000
184	A	191	TYR	0	-0.040	-0.010	25.051	-0.176	-0.176	0.000	0.000	0.000	0.000
185	A	192	ALA	0	0.057	0.039	31.265	-0.300	-0.300	0.000	0.000	0.000	0.000
186	A	193	THR	0	0.051	0.003	32.145	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.013	-0.005	33.430	-0.305	-0.305	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.003	0.021	31.010	0.172	0.172	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.696	-0.831	29.169	-20.862	-20.862	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.044	-0.014	31.788	-0.301	-0.301	0.000	0.000	0.000	0.000
191	A	198	TRP	0	0.088	0.063	35.209	0.305	0.305	0.000	0.000	0.000	0.000
192	A	199	SER	0	-0.001	-0.020	30.915	0.031	0.031	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.047	-0.033	32.073	-0.206	-0.206	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.070	0.026	33.711	0.095	0.095	0.000	0.000	0.000	0.000
195	A	202	CYS	0	-0.071	-0.030	34.019	0.267	0.267	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.018	0.000	29.872	0.076	0.076	0.000	0.000	0.000	0.000
197	A	204	PHE	0	-0.028	-0.026	33.560	0.099	0.099	0.000	0.000	0.000	0.000
198	A	205	ALA	0	0.047	0.015	36.606	0.222	0.222	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.755	-0.828	32.278	-18.860	-18.860	0.000	0.000	0.000	0.000
200	A	207	MET	0	-0.075	-0.036	33.832	-0.270	-0.270	0.000	0.000	0.000	0.000
201	A	208	PHE	0	-0.007	0.010	35.967	0.080	0.080	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.821	0.886	39.225	14.420	14.420	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.840	0.914	35.798	16.627	16.627	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.830	0.899	31.078	18.507	18.507	0.000	0.000	0.000	0.000
205	A	212	PRO	0	-0.022	0.006	33.247	0.437	0.437	0.000	0.000	0.000	0.000
206	A	213	LEU	0	0.014	0.017	36.019	0.329	0.329	0.000	0.000	0.000	0.000
207	A	214	PHE	0	-0.001	-0.009	37.498	-0.351	-0.351	0.000	0.000	0.000	0.000
208	A	215	CYS	0	-0.022	0.011	34.765	-0.480	-0.480	0.000	0.000	0.000	0.000
209	A	216	GLY	0	0.052	0.019	35.132	0.444	0.444	0.000	0.000	0.000	0.000
210	A	217	ASN	0	-0.077	-0.063	36.429	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.030	0.012	35.663	-0.497	-0.497	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.843	-0.937	34.593	-16.624	-16.624	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.000	0.001	37.596	0.162	0.162	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.783	-0.871	40.486	-14.074	-14.074	0.000	0.000	0.000	0.000
215	A	222	GLN	0	-0.060	-0.045	35.637	0.038	0.038	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.007	-0.006	38.910	0.013	0.013	0.000	0.000	0.000	0.000
217	A	224	GLY	0	0.028	0.011	40.886	0.225	0.225	0.000	0.000	0.000	0.000
218	A	225	LYS	1	0.860	0.923	39.558	14.966	14.966	0.000	0.000	0.000	0.000
219	A	226	ILE	0	-0.035	-0.003	38.445	0.019	0.019	0.000	0.000	0.000	0.000
220	A	227	PHE	0	-0.022	-0.017	43.002	0.132	0.132	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.884	-0.927	46.246	-12.989	-12.989	0.000	0.000	0.000	0.000
222	A	229	LEU	0	-0.081	-0.035	43.557	0.196	0.196	0.000	0.000	0.000	0.000
223	A	230	ILE	0	-0.021	-0.029	44.955	0.204	0.204	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.005	-0.003	47.765	0.139	0.139	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.034	-0.014	49.644	0.190	0.190	0.000	0.000	0.000	0.000
226	A	233	PRO	0	-0.055	-0.020	51.427	0.169	0.169	0.000	0.000	0.000	0.000
227	A	234	PRO	0	-0.022	0.004	49.473	0.176	0.176	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.848	-0.912	51.354	-11.941	-11.941	0.000	0.000	0.000	0.000
229	A	236	ASP	-1	-0.841	-0.929	46.676	-13.451	-13.451	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.802	-0.918	45.088	-13.524	-13.524	0.000	0.000	0.000	0.000
231	A	238	TRP	0	-0.018	0.006	41.778	-0.134	-0.134	0.000	0.000	0.000	0.000
232	A	239	PRO	0	0.103	0.077	46.892	-0.250	-0.250	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.758	0.838	44.691	13.211	13.211	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.953	-0.966	49.446	-11.335	-11.335	0.000	0.000	0.000	0.000
235	A	242	VAL	0	-0.043	-0.026	47.231	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	243	SER	-1	-0.930	-0.934	49.214	-12.044	-12.044	0.000	0.000	0.000	0.000
237	A	259	SER	0	0.034	0.006	50.184	0.070	0.070	0.000	0.000	0.000	0.000
238	A	260	VAL	0	-0.025	-0.020	47.960	-0.214	-0.214	0.000	0.000	0.000	0.000
239	A	261	VAL	0	-0.044	-0.017	47.150	-0.241	-0.241	0.000	0.000	0.000	0.000
240	A	262	PRO	0	0.025	0.017	46.719	-0.293	-0.293	0.000	0.000	0.000	0.000
241	A	263	GLU	-1	-0.781	-0.893	44.304	-13.591	-13.591	0.000	0.000	0.000	0.000
242	A	264	MET	0	-0.054	-0.026	46.340	0.080	0.080	0.000	0.000	0.000	0.000
243	A	265	GLU	-1	-0.927	-0.952	45.767	-13.450	-13.450	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-0.913	-0.943	47.617	-12.033	-12.033	0.000	0.000	0.000	0.000
245	A	267	SER	0	-0.006	-0.022	47.782	-0.071	-0.071	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.026	0.010	44.230	-0.209	-0.209	0.000	0.000	0.000	0.000
247	A	269	ALA	0	0.023	0.007	44.107	-0.263	-0.263	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.043	-0.026	46.206	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	271	LEU	0	0.028	0.019	41.325	-0.093	-0.093	0.000	0.000	0.000	0.000
250	A	272	LEU	0	0.000	-0.001	39.792	-0.282	-0.282	0.000	0.000	0.000	0.000
251	A	273	LEU	0	0.008	0.008	42.387	-0.164	-0.164	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.868	-0.922	44.195	-13.624	-13.624	0.000	0.000	0.000	0.000
253	A	275	MET	0	-0.086	-0.046	37.933	-0.321	-0.321	0.000	0.000	0.000	0.000
254	A	276	LEU	0	-0.051	-0.021	38.388	-0.243	-0.243	0.000	0.000	0.000	0.000
255	A	277	THR	0	-0.008	0.001	41.622	0.356	0.356	0.000	0.000	0.000	0.000
256	A	278	PHE	0	-0.020	-0.027	42.213	-0.442	-0.442	0.000	0.000	0.000	0.000
257	A	279	ASN	0	-0.012	-0.025	42.246	-0.266	-0.266	0.000	0.000	0.000	0.000
258	A	280	PRO	0	-0.026	-0.015	39.148	-0.077	-0.077	0.000	0.000	0.000	0.000
259	A	281	HIS	0	-0.045	-0.026	40.914	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.766	0.885	43.416	12.612	12.612	0.000	0.000	0.000	0.000
261	A	283	ARG	1	0.818	0.899	36.981	15.769	15.769	0.000	0.000	0.000	0.000
262	A	284	ILE	0	-0.030	-0.004	39.686	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	285	SER	0	-0.007	-0.018	38.035	-0.236	-0.236	0.000	0.000	0.000	0.000
264	A	286	ALA	0	0.045	0.006	34.281	0.214	0.214	0.000	0.000	0.000	0.000
265	A	287	PHE	0	0.020	0.022	36.244	0.269	0.269	0.000	0.000	0.000	0.000
266	A	288	ARG	1	0.888	0.953	38.284	14.802	14.802	0.000	0.000	0.000	0.000
267	A	289	ALA	0	0.030	0.010	38.228	0.270	0.270	0.000	0.000	0.000	0.000
268	A	290	LEU	0	-0.063	-0.030	34.972	0.119	0.119	0.000	0.000	0.000	0.000
269	A	291	GLN	0	-0.092	-0.048	39.470	0.198	0.198	0.000	0.000	0.000	0.000
270	A	292	HIS	0	0.022	0.020	43.096	0.295	0.295	0.000	0.000	0.000	0.000
271	A	293	SER	0	-0.003	-0.014	45.055	-0.134	-0.134	0.000	0.000	0.000	0.000
272	A	294	TYR	0	0.000	0.006	41.163	0.002	0.002	0.000	0.000	0.000	0.000
273	A	295	LEU	-1	-0.879	-0.916	41.588	-15.609	-15.609	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)