FMO DATABASE

FMODB ID: R9558

Calculation Name: 2QDJ-A-Xray372

Preferred Name: Retinoblastoma-associated protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2QDJ

Chain ID: A

ChEMBL ID: CHEMBL5288

UniProt ID: P06400

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:

Apendix: None

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3647383.271775
FMO2-HF: Nuclear repulsion	3539212.313365
FMO2-HF: Total energy	-108170.95841
FMO2-MP2: Total energy	-108484.665269

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(A:52:THR)

Summations of interaction energy for fragment #1(A:52:THR)

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.
-2.627	0.517	0.446	-1.315	-2.274	-0.003

Interaction energy analysis for fragmet #1(A:52:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.002

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	54	GLU	-1	-0.792	-0.876	3.863	-1.874	-0.508	-0.002	-0.608	-0.755	0.003
4	A	55	PRO	0	0.029	-0.002	6.449	0.319	0.319	0.000	0.000	0.000	0.000
5	A	56	ASP	-1	-0.904	-0.952	8.433	-1.044	-1.044	0.000	0.000	0.000	0.000
6	A	57	PHE	0	-0.011	0.009	7.685	0.258	0.258	0.000	0.000	0.000	0.000
7	A	58	THR	0	0.015	-0.017	6.698	0.278	0.278	0.000	0.000	0.000	0.000
8	A	59	ALA	0	-0.014	-0.006	9.263	0.362	0.362	0.000	0.000	0.000	0.000
9	A	60	LEU	0	-0.064	-0.021	12.613	0.232	0.232	0.000	0.000	0.000	0.000
10	A	61	CYS	0	0.004	-0.009	11.159	0.173	0.173	0.000	0.000	0.000	0.000
11	A	62	GLN	0	-0.015	-0.009	11.287	0.208	0.208	0.000	0.000	0.000	0.000
12	A	63	LYS	1	0.888	0.951	14.868	0.905	0.905	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.020	0.000	16.460	0.086	0.086	0.000	0.000	0.000	0.000
14	A	65	LYS	1	0.816	0.897	17.673	0.490	0.490	0.000	0.000	0.000	0.000
15	A	66	ILE	0	-0.017	0.007	13.304	0.045	0.045	0.000	0.000	0.000	0.000
16	A	67	PRO	0	0.047	0.033	14.288	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	68	ASP	-1	-0.800	-0.906	11.098	-0.846	-0.846	0.000	0.000	0.000	0.000
18	A	69	HIS	0	0.031	0.015	11.052	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	70	VAL	0	0.014	0.007	12.681	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.722	0.828	6.425	1.620	1.620	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.824	-0.908	6.887	-1.344	-1.344	0.000	0.000	0.000	0.000
22	A	73	ARG	1	0.912	0.956	8.457	0.710	0.710	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.023	0.036	10.874	0.035	0.035	0.000	0.000	0.000	0.000
24	A	75	TRP	0	-0.033	-0.025	2.617	-1.519	-0.243	0.431	-0.491	-1.216	-0.005
25	A	76	LEU	0	0.010	-0.003	6.616	0.105	0.105	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.078	-0.052	7.960	0.354	0.354	0.000	0.000	0.000	0.000
27	A	78	TRP	0	0.035	0.000	6.588	0.592	0.592	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.871	-0.940	3.658	-3.909	-3.407	0.017	-0.216	-0.303	-0.001
29	A	80	LYS	1	0.797	0.890	8.155	0.837	0.837	0.000	0.000	0.000	0.000
30	A	81	VAL	0	-0.009	-0.013	11.680	0.139	0.139	0.000	0.000	0.000	0.000
31	A	82	SER	0	-0.027	-0.003	9.921	0.057	0.057	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.113	-0.044	11.926	0.274	0.274	0.000	0.000	0.000	0.000
33	A	94	LYS	1	0.838	0.887	17.482	0.574	0.574	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.844	0.907	9.224	1.749	1.749	0.000	0.000	0.000	0.000
35	A	96	LYS	1	0.824	0.922	13.899	0.555	0.555	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.735	-0.863	15.717	-0.684	-0.684	0.000	0.000	0.000	0.000
37	A	98	LEU	0	0.032	0.019	14.495	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	99	TRP	0	0.022	0.005	8.613	0.116	0.116	0.000	0.000	0.000	0.000
39	A	100	GLY	0	0.030	0.015	13.011	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.010	0.006	16.276	0.042	0.042	0.000	0.000	0.000	0.000
41	A	102	CYS	0	-0.047	-0.011	11.992	0.045	0.045	0.000	0.000	0.000	0.000
42	A	103	ILE	0	0.007	-0.005	12.815	0.021	0.021	0.000	0.000	0.000	0.000
43	A	104	PHE	0	-0.024	-0.011	14.747	0.090	0.090	0.000	0.000	0.000	0.000
44	A	105	ILE	0	0.012	0.008	15.890	0.052	0.052	0.000	0.000	0.000	0.000
45	A	106	ALA	0	0.001	0.009	13.603	0.066	0.066	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.013	-0.011	15.723	0.063	0.063	0.000	0.000	0.000	0.000
47	A	108	VAL	0	-0.033	-0.006	18.418	0.066	0.066	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.793	-0.886	18.425	-0.388	-0.388	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.069	-0.030	15.245	0.049	0.049	0.000	0.000	0.000	0.000
50	A	111	ASP	-1	-0.871	-0.909	19.831	-0.287	-0.287	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.939	-0.961	19.321	-0.363	-0.363	0.000	0.000	0.000	0.000
52	A	113	MET	0	-0.045	-0.023	19.770	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	114	SER	0	-0.031	-0.016	18.914	0.040	0.040	0.000	0.000	0.000	0.000
54	A	115	PHE	0	-0.046	-0.017	18.366	0.008	0.008	0.000	0.000	0.000	0.000
55	A	116	THR	0	0.036	0.033	22.696	0.032	0.032	0.000	0.000	0.000	0.000
56	A	117	PHE	0	0.029	0.013	23.214	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	118	THR	0	0.038	0.013	24.875	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.827	-0.901	22.851	-0.449	-0.449	0.000	0.000	0.000	0.000
59	A	120	LEU	0	0.001	0.014	18.222	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	121	GLN	0	-0.045	-0.042	21.275	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.826	0.899	23.595	0.313	0.313	0.000	0.000	0.000	0.000
62	A	123	ASN	0	-0.060	-0.032	19.243	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	124	ILE	0	-0.062	-0.037	17.678	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	125	GLU	-1	-0.856	-0.906	20.516	-0.540	-0.540	0.000	0.000	0.000	0.000
65	A	126	ILE	0	-0.009	0.018	21.980	0.022	0.022	0.000	0.000	0.000	0.000
66	A	127	SER	0	0.040	0.034	24.946	0.002	0.002	0.000	0.000	0.000	0.000
67	A	128	VAL	0	0.033	0.004	26.513	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	129	HIS	0	-0.033	-0.021	27.288	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	130	LYS	1	0.803	0.894	25.353	0.287	0.287	0.000	0.000	0.000	0.000
70	A	131	PHE	0	0.017	0.001	20.076	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.000	-0.003	23.186	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	133	ASN	0	0.024	-0.023	25.151	0.007	0.007	0.000	0.000	0.000	0.000
73	A	134	LEU	0	-0.018	0.000	20.108	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	135	LEU	0	-0.022	-0.019	19.829	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.779	0.897	21.733	0.259	0.259	0.000	0.000	0.000	0.000
76	A	137	GLU	-1	-0.923	-0.950	22.227	-0.267	-0.267	0.000	0.000	0.000	0.000
77	A	138	ILE	0	-0.081	-0.035	16.925	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.839	-0.900	19.779	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.046	-0.039	18.973	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.038	-0.049	20.862	0.052	0.052	0.000	0.000	0.000	0.000
81	A	142	THR	0	0.057	0.011	22.836	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	143	LYS	1	0.765	0.890	22.909	0.349	0.349	0.000	0.000	0.000	0.000
83	A	144	VAL	0	0.024	0.005	20.166	0.002	0.002	0.000	0.000	0.000	0.000
84	A	145	ASP	-1	-0.795	-0.881	23.520	-0.311	-0.311	0.000	0.000	0.000	0.000
85	A	146	ASN	0	-0.059	-0.031	26.188	0.021	0.021	0.000	0.000	0.000	0.000
86	A	147	ALA	0	-0.004	0.011	25.105	0.009	0.009	0.000	0.000	0.000	0.000
87	A	148	MET	0	0.026	0.016	24.725	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	149	SER	0	-0.008	-0.020	26.751	0.015	0.015	0.000	0.000	0.000	0.000
89	A	150	ARG	1	0.861	0.936	26.881	0.312	0.312	0.000	0.000	0.000	0.000
90	A	151	LEU	0	-0.024	-0.015	26.245	0.013	0.013	0.000	0.000	0.000	0.000
91	A	152	LEU	0	0.000	0.018	29.930	0.005	0.005	0.000	0.000	0.000	0.000
92	A	153	LYS	1	0.865	0.914	31.378	0.185	0.185	0.000	0.000	0.000	0.000
93	A	154	LYS	1	0.783	0.875	31.727	0.247	0.247	0.000	0.000	0.000	0.000
94	A	155	TYR	0	0.001	-0.003	31.959	0.005	0.005	0.000	0.000	0.000	0.000
95	A	156	ASP	-1	-0.785	-0.890	34.051	-0.209	-0.209	0.000	0.000	0.000	0.000
96	A	157	VAL	0	-0.042	-0.015	36.597	0.014	0.014	0.000	0.000	0.000	0.000
97	A	158	LEU	0	0.009	0.006	35.635	0.010	0.010	0.000	0.000	0.000	0.000
98	A	159	PHE	0	0.026	0.021	36.103	0.010	0.010	0.000	0.000	0.000	0.000
99	A	160	ALA	0	-0.017	0.002	38.883	0.009	0.009	0.000	0.000	0.000	0.000
100	A	161	LEU	0	-0.024	-0.016	41.663	0.009	0.009	0.000	0.000	0.000	0.000
101	A	162	PHE	0	0.021	0.010	40.998	0.008	0.008	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.026	-0.027	41.779	0.006	0.006	0.000	0.000	0.000	0.000
103	A	164	LYS	1	0.878	0.934	44.174	0.116	0.116	0.000	0.000	0.000	0.000
104	A	165	LEU	0	0.038	0.034	45.471	0.006	0.006	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.811	-0.895	43.949	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	167	ARG	1	0.802	0.885	44.054	0.143	0.143	0.000	0.000	0.000	0.000
107	A	168	THR	0	0.008	-0.004	50.020	0.006	0.006	0.000	0.000	0.000	0.000
108	A	169	CYS	0	-0.026	-0.010	50.022	0.005	0.005	0.000	0.000	0.000	0.000
109	A	170	GLU	-1	-0.856	-0.918	51.605	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	171	LEU	0	-0.004	0.009	53.370	0.004	0.004	0.000	0.000	0.000	0.000
111	A	172	ILE	0	-0.007	0.001	54.252	0.004	0.004	0.000	0.000	0.000	0.000
112	A	173	TYR	0	-0.019	-0.027	53.953	0.003	0.003	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.074	-0.024	57.104	0.000	0.000	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.020	-0.029	53.428	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	176	GLN	0	-0.032	-0.028	56.446	0.003	0.003	0.000	0.000	0.000	0.000
116	A	177	PRO	0	0.036	0.034	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	178	SER	0	-0.027	-0.006	54.684	0.002	0.002	0.000	0.000	0.000	0.000
118	A	179	SER	0	-0.019	-0.015	56.504	0.002	0.002	0.000	0.000	0.000	0.000
119	A	180	SER	0	-0.017	-0.021	59.571	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	181	ILE	0	-0.027	-0.012	61.716	0.002	0.002	0.000	0.000	0.000	0.000
121	A	182	SER	0	-0.018	-0.003	61.314	0.000	0.000	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.019	0.005	55.488	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.855	-0.915	51.416	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	185	ILE	0	-0.035	-0.003	55.623	0.000	0.000	0.000	0.000	0.000	0.000
125	A	186	ASN	0	0.014	-0.017	50.234	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	187	SER	0	0.072	0.026	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	188	ALA	0	0.014	0.012	46.996	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	189	LEU	0	0.008	0.001	47.652	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	190	VAL	0	0.044	0.023	49.535	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	191	LEU	0	0.014	0.027	46.246	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.846	0.908	42.300	0.147	0.147	0.000	0.000	0.000	0.000
132	A	193	VAL	0	0.009	0.003	45.661	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	194	SER	0	-0.016	-0.011	48.042	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.014	-0.015	39.475	0.004	0.004	0.000	0.000	0.000	0.000
135	A	196	ILE	0	0.017	0.006	41.886	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	197	THR	0	-0.014	-0.026	43.990	0.000	0.000	0.000	0.000	0.000	0.000
137	A	198	PHE	0	-0.021	-0.013	43.446	0.001	0.001	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.037	-0.014	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	200	LEU	0	-0.016	0.005	41.830	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	201	ALA	0	-0.005	0.006	43.867	0.001	0.001	0.000	0.000	0.000	0.000
141	A	202	LYS	1	0.769	0.879	40.318	0.160	0.160	0.000	0.000	0.000	0.000
142	A	203	GLY	0	0.001	-0.002	41.049	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	204	GLU	-1	-0.823	-0.928	41.791	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.063	-0.029	44.660	0.005	0.005	0.000	0.000	0.000	0.000
145	A	206	LEU	0	-0.031	-0.007	44.389	0.006	0.006	0.000	0.000	0.000	0.000
146	A	207	GLN	0	0.010	0.002	41.456	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	208	MET	0	-0.009	-0.001	38.353	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	209	GLU	-1	-0.863	-0.934	34.122	-0.227	-0.227	0.000	0.000	0.000	0.000
149	A	210	ASP	-1	-0.821	-0.906	37.909	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.777	-0.892	39.766	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	212	LEU	0	0.031	0.026	42.920	0.002	0.002	0.000	0.000	0.000	0.000
152	A	213	VAL	0	0.031	0.025	44.337	0.003	0.003	0.000	0.000	0.000	0.000
153	A	214	ILE	0	0.043	0.018	47.853	0.003	0.003	0.000	0.000	0.000	0.000
154	A	215	SER	0	-0.010	-0.011	44.235	0.000	0.000	0.000	0.000	0.000	0.000
155	A	216	PHE	0	0.029	-0.005	46.523	0.001	0.001	0.000	0.000	0.000	0.000
156	A	217	GLN	0	-0.011	-0.023	48.653	0.003	0.003	0.000	0.000	0.000	0.000
157	A	218	LEU	0	0.056	0.026	46.979	0.004	0.004	0.000	0.000	0.000	0.000
158	A	219	MET	0	-0.055	-0.008	45.404	0.002	0.002	0.000	0.000	0.000	0.000
159	A	220	LEU	0	0.012	-0.001	49.762	0.003	0.003	0.000	0.000	0.000	0.000
160	A	221	CYS	0	-0.082	-0.029	53.014	0.005	0.005	0.000	0.000	0.000	0.000
161	A	222	VAL	0	0.004	0.005	49.218	0.003	0.003	0.000	0.000	0.000	0.000
162	A	223	LEU	0	0.001	-0.005	51.259	0.002	0.002	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.769	-0.867	53.954	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	225	TYR	0	0.008	0.007	54.241	0.004	0.004	0.000	0.000	0.000	0.000
165	A	226	PHE	0	0.045	0.004	50.982	0.002	0.002	0.000	0.000	0.000	0.000
166	A	227	ILE	0	-0.014	0.011	55.791	0.002	0.002	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.803	0.879	58.499	0.079	0.079	0.000	0.000	0.000	0.000
168	A	229	LEU	0	-0.034	0.006	56.458	0.003	0.003	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.048	-0.023	57.843	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	231	PRO	0	0.016	-0.001	59.841	0.003	0.003	0.000	0.000	0.000	0.000
171	A	232	PRO	0	0.072	0.023	62.409	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	233	MET	0	-0.054	-0.030	63.607	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	LEU	0	-0.009	0.004	58.519	0.000	0.000	0.000	0.000	0.000	0.000
174	A	235	LEU	0	0.009	0.025	59.328	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	236	LYS	1	0.796	0.892	56.432	0.093	0.093	0.000	0.000	0.000	0.000
176	A	237	GLU	-1	-0.813	-0.859	62.039	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	238	PRO	0	0.025	0.011	61.772	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	239	TYR	0	-0.002	-0.052	57.998	0.001	0.001	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.815	0.885	62.818	0.069	0.069	0.000	0.000	0.000	0.000
180	A	241	THR	0	-0.023	-0.045	65.265	0.002	0.002	0.000	0.000	0.000	0.000
181	A	242	ALA	0	-0.055	-0.023	64.468	0.002	0.002	0.000	0.000	0.000	0.000
182	A	243	VAL	0	0.015	0.023	63.243	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	ILE	0	-0.099	-0.028	66.325	0.003	0.003	0.000	0.000	0.000	0.000
184	A	270	ASP	-1	-0.769	-0.873	65.776	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	271	THR	0	-0.061	-0.059	64.833	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	272	ARG	1	0.844	0.882	64.332	0.058	0.058	0.000	0.000	0.000	0.000
187	A	273	ILE	0	0.018	0.030	59.934	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	274	ILE	0	0.050	0.028	57.615	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	275	GLU	-1	-0.840	-0.892	60.110	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	276	VAL	0	-0.015	-0.003	60.680	0.000	0.000	0.000	0.000	0.000	0.000
191	A	277	LEU	0	0.015	0.014	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	278	CYS	0	-0.059	-0.035	57.497	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	279	LYS	1	0.829	0.897	58.882	0.066	0.066	0.000	0.000	0.000	0.000
194	A	280	GLU	-1	-0.847	-0.886	58.162	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	281	HIS	0	-0.007	0.006	52.904	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	282	GLU	-1	-0.941	-0.957	55.126	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	283	CYS	0	-0.069	-0.022	54.487	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	284	ASN	0	-0.001	-0.025	56.841	0.005	0.005	0.000	0.000	0.000	0.000
199	A	285	ILE	0	0.060	0.004	58.289	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	286	ASP	-1	-0.832	-0.906	60.393	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	287	GLU	-1	-0.848	-0.887	55.030	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	288	VAL	0	0.025	0.010	54.959	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	289	LYS	1	0.841	0.906	56.677	0.068	0.068	0.000	0.000	0.000	0.000
204	A	290	ASN	0	0.002	0.002	55.151	0.002	0.002	0.000	0.000	0.000	0.000
205	A	291	VAL	0	0.008	0.009	51.714	0.000	0.000	0.000	0.000	0.000	0.000
206	A	292	TYR	0	-0.034	-0.046	54.267	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	293	PHE	0	-0.024	-0.021	56.487	0.000	0.000	0.000	0.000	0.000	0.000
208	A	294	LYS	1	0.835	0.918	54.448	0.083	0.083	0.000	0.000	0.000	0.000
209	A	295	ASN	0	-0.019	-0.013	49.361	0.001	0.001	0.000	0.000	0.000	0.000
210	A	296	PHE	0	0.018	0.004	51.680	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	297	ILE	0	0.018	0.009	52.995	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	298	PRO	0	-0.017	-0.003	52.664	0.000	0.000	0.000	0.000	0.000	0.000
213	A	299	PHE	0	0.057	0.037	46.593	0.001	0.001	0.000	0.000	0.000	0.000
214	A	300	MET	0	-0.035	-0.013	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	301	ASN	0	-0.074	-0.033	53.455	0.004	0.004	0.000	0.000	0.000	0.000
216	A	302	SER	0	-0.069	-0.033	52.184	0.002	0.002	0.000	0.000	0.000	0.000
217	A	303	LEU	0	-0.068	-0.009	45.565	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	311	LEU	0	-0.027	-0.020	51.062	0.000	0.000	0.000	0.000	0.000	0.000
219	A	312	PRO	0	0.005	0.006	48.871	0.002	0.002	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.802	-0.900	47.228	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	314	VAL	0	0.031	0.010	46.261	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	315	GLU	-1	-0.767	-0.883	41.879	-0.160	-0.160	0.000	0.000	0.000	0.000
223	A	316	ASN	0	-0.049	-0.018	42.895	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	317	LEU	0	0.026	0.012	43.783	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	318	SER	0	-0.008	-0.006	40.399	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	319	LYS	1	0.820	0.906	35.902	0.174	0.174	0.000	0.000	0.000	0.000
227	A	320	ARG	1	0.878	0.921	39.018	0.141	0.141	0.000	0.000	0.000	0.000
228	A	321	TYR	0	0.017	-0.006	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	322	GLU	-1	-0.823	-0.893	34.327	-0.218	-0.218	0.000	0.000	0.000	0.000
230	A	323	GLU	-1	-0.903	-0.940	34.559	-0.168	-0.168	0.000	0.000	0.000	0.000
231	A	324	ILE	0	-0.007	0.001	35.024	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	325	TYR	0	-0.031	-0.025	28.425	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	326	LEU	0	-0.019	-0.018	29.409	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	327	LYS	1	0.871	0.941	30.027	0.183	0.183	0.000	0.000	0.000	0.000
235	A	328	ASN	0	-0.029	-0.013	31.597	0.004	0.004	0.000	0.000	0.000	0.000
236	A	329	LYS	1	0.866	0.942	24.895	0.332	0.332	0.000	0.000	0.000	0.000
237	A	330	ASP	-1	-0.746	-0.868	27.248	-0.280	-0.280	0.000	0.000	0.000	0.000
238	A	331	LEU	0	-0.029	-0.035	28.668	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	332	ASP	-1	-0.763	-0.851	31.239	-0.212	-0.212	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.004	-0.002	33.300	0.002	0.002	0.000	0.000	0.000	0.000
241	A	334	ARG	1	0.791	0.858	34.760	0.218	0.218	0.000	0.000	0.000	0.000
242	A	335	LEU	0	0.012	0.007	31.802	0.005	0.005	0.000	0.000	0.000	0.000
243	A	336	PHE	0	-0.003	0.000	35.962	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.053	-0.011	38.147	0.008	0.008	0.000	0.000	0.000	0.000
245	A	338	ASP	-1	-0.890	-0.951	36.873	-0.187	-0.187	0.000	0.000	0.000	0.000
246	A	339	HIS	1	0.813	0.914	37.753	0.168	0.168	0.000	0.000	0.000	0.000
247	A	340	ASP	-1	-0.746	-0.854	31.180	-0.296	-0.296	0.000	0.000	0.000	0.000
248	A	341	LYS	1	0.967	0.966	30.459	0.248	0.248	0.000	0.000	0.000	0.000
249	A	342	THR	0	-0.007	0.004	27.912	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.041	-0.024	29.592	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	344	GLN	0	-0.072	-0.029	32.330	0.015	0.015	0.000	0.000	0.000	0.000
252	A	345	THR	0	0.009	-0.001	31.803	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	346	ASP	-1	-0.830	-0.889	32.626	-0.221	-0.221	0.000	0.000	0.000	0.000
254	A	347	SER	0	0.021	-0.014	35.432	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	348	ILE	0	-0.008	-0.001	33.108	0.006	0.006	0.000	0.000	0.000	0.000
256	A	349	ASP	-1	-0.740	-0.873	30.106	-0.291	-0.291	0.000	0.000	0.000	0.000
257	A	350	SER	0	-0.019	-0.010	32.349	0.001	0.001	0.000	0.000	0.000	0.000
258	A	351	PHE	0	-0.020	-0.011	35.121	0.005	0.005	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.824	-0.936	30.808	-0.208	-0.208	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.037	-0.010	30.964	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	354	GLN	0	-0.015	0.003	32.000	0.009	0.009	0.000	0.000	0.000	0.000
262	A	355	ARG	1	0.819	0.937	31.718	0.180	0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:THR)