FMO DATABASE

FMODB ID: RY828

Calculation Name: 2VAN-A-Xray372

Preferred Name: DNA polymerase beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2VAN

Chain ID: A

ChEMBL ID: CHEMBL4343

UniProt ID: P06766

Base Structure: X-ray

Registration Date: 2023-09-27

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3150587.132263
FMO2-HF: Nuclear repulsion	3050894.196087
FMO2-HF: Total energy	-99692.936176
FMO2-MP2: Total energy	-99983.754933

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:91:ASP)

Summations of interaction energy for fragment #1(A:91:ASP)

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.
-54.358	-49.647	4.512	-4.137	-5.086	-0.002

Interaction energy analysis for fragmet #1(A:91:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.958

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	93	THR	0	0.033	0.020	3.110	-11.027	-8.330	0.122	-1.282	-1.536	0.007
4	A	94	SER	0	0.022	-0.002	2.230	-9.973	-9.123	4.383	-2.313	-2.920	-0.011
5	A	95	SER	0	-0.012	-0.013	3.625	-7.656	-6.492	0.007	-0.542	-0.630	0.002
6	A	96	SER	0	0.018	0.003	5.461	-5.104	-5.104	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.024	-0.014	6.296	-3.056	-3.056	0.000	0.000	0.000	0.000
8	A	98	ASN	0	-0.001	-0.010	7.002	-3.035	-3.035	0.000	0.000	0.000	0.000
9	A	99	PHE	0	-0.023	-0.003	9.381	-2.125	-2.125	0.000	0.000	0.000	0.000
10	A	100	LEU	0	0.026	0.012	11.438	-1.746	-1.746	0.000	0.000	0.000	0.000
11	A	101	THR	0	-0.100	-0.051	12.428	-0.909	-0.909	0.000	0.000	0.000	0.000
12	A	102	ARG	1	0.800	0.878	13.120	-19.382	-19.382	0.000	0.000	0.000	0.000
13	A	103	VAL	0	-0.015	0.012	16.138	-1.050	-1.050	0.000	0.000	0.000	0.000
14	A	104	THR	0	0.004	0.005	18.702	0.070	0.070	0.000	0.000	0.000	0.000
15	A	105	GLY	0	0.050	0.016	21.330	-0.362	-0.362	0.000	0.000	0.000	0.000
16	A	106	ILE	0	-0.040	-0.013	15.679	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.035	0.024	16.415	0.726	0.726	0.000	0.000	0.000	0.000
18	A	108	PRO	0	0.057	0.011	12.990	0.290	0.290	0.000	0.000	0.000	0.000
19	A	109	SER	0	-0.009	-0.017	12.904	1.140	1.140	0.000	0.000	0.000	0.000
20	A	110	ALA	0	0.015	0.020	14.944	0.065	0.065	0.000	0.000	0.000	0.000
21	A	111	ALA	0	0.051	0.029	11.773	0.114	0.114	0.000	0.000	0.000	0.000
22	A	112	ARG	1	0.915	0.952	6.237	-27.959	-27.959	0.000	0.000	0.000	0.000
23	A	113	LYS	1	0.776	0.868	11.417	-16.048	-16.048	0.000	0.000	0.000	0.000
24	A	114	LEU	0	0.040	0.030	14.550	-0.241	-0.241	0.000	0.000	0.000	0.000
25	A	115	VAL	0	-0.003	-0.005	8.036	0.369	0.369	0.000	0.000	0.000	0.000
26	A	116	ASP	-1	-0.963	-0.966	11.511	19.105	19.105	0.000	0.000	0.000	0.000
27	A	117	GLU	-1	-0.881	-0.936	12.697	14.349	14.349	0.000	0.000	0.000	0.000
28	A	118	GLY	0	-0.024	0.000	13.590	-0.808	-0.808	0.000	0.000	0.000	0.000
29	A	119	ILE	0	-0.086	-0.037	14.477	0.002	0.002	0.000	0.000	0.000	0.000
30	A	120	LYS	1	0.887	0.914	8.280	-28.114	-28.114	0.000	0.000	0.000	0.000
31	A	121	THR	0	-0.032	-0.028	12.239	0.209	0.209	0.000	0.000	0.000	0.000
32	A	122	LEU	0	0.018	0.001	14.466	-0.579	-0.579	0.000	0.000	0.000	0.000
33	A	123	GLU	-1	-0.845	-0.913	17.690	13.309	13.309	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.801	-0.880	14.892	17.645	17.645	0.000	0.000	0.000	0.000
35	A	125	LEU	0	0.022	0.005	15.739	-0.646	-0.646	0.000	0.000	0.000	0.000
36	A	126	ARG	1	0.788	0.847	19.261	-13.521	-13.521	0.000	0.000	0.000	0.000
37	A	127	LYS	1	0.816	0.910	20.373	-14.480	-14.480	0.000	0.000	0.000	0.000
38	A	128	ASN	0	-0.037	-0.022	20.369	-0.545	-0.545	0.000	0.000	0.000	0.000
39	A	129	GLU	-1	-0.799	-0.898	22.554	11.031	11.031	0.000	0.000	0.000	0.000
40	A	130	ASP	-1	-0.886	-0.923	24.750	11.604	11.604	0.000	0.000	0.000	0.000
41	A	131	LYS	1	0.822	0.893	20.658	-12.574	-12.574	0.000	0.000	0.000	0.000
42	A	132	LEU	0	-0.037	-0.002	19.343	0.453	0.453	0.000	0.000	0.000	0.000
43	A	133	ASN	0	0.016	0.007	23.000	-0.704	-0.704	0.000	0.000	0.000	0.000
44	A	134	HIS	0	0.038	0.005	25.390	0.258	0.258	0.000	0.000	0.000	0.000
45	A	135	HIS	0	0.034	0.027	24.574	0.236	0.236	0.000	0.000	0.000	0.000
46	A	136	GLN	0	-0.008	-0.018	20.396	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	137	ARG	1	0.867	0.939	22.836	-10.009	-10.009	0.000	0.000	0.000	0.000
48	A	138	ILE	0	-0.028	-0.020	25.002	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	139	GLY	0	0.019	-0.005	23.378	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	140	LEU	0	-0.023	-0.009	19.858	0.206	0.206	0.000	0.000	0.000	0.000
51	A	141	LYS	1	0.868	0.949	22.601	-9.642	-9.642	0.000	0.000	0.000	0.000
52	A	142	TYR	0	-0.026	-0.043	25.117	-0.405	-0.405	0.000	0.000	0.000	0.000
53	A	143	PHE	0	0.030	0.025	16.094	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	144	GLU	-1	-0.710	-0.836	21.609	13.062	13.062	0.000	0.000	0.000	0.000
55	A	145	ASP	-1	-0.806	-0.865	23.066	10.317	10.317	0.000	0.000	0.000	0.000
56	A	146	PHE	0	-0.031	-0.025	23.221	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	147	GLU	-1	-0.830	-0.861	17.763	16.484	16.484	0.000	0.000	0.000	0.000
58	A	148	LYS	1	0.777	0.875	22.434	-11.302	-11.302	0.000	0.000	0.000	0.000
59	A	149	ARG	1	0.895	0.941	25.379	-11.474	-11.474	0.000	0.000	0.000	0.000
60	A	150	ILE	0	0.028	0.020	27.749	-0.183	-0.183	0.000	0.000	0.000	0.000
61	A	151	PRO	0	0.017	0.008	31.305	0.008	0.008	0.000	0.000	0.000	0.000
62	A	152	ARG	1	0.866	0.934	34.095	-8.214	-8.214	0.000	0.000	0.000	0.000
63	A	153	GLU	-1	-0.904	-0.951	36.892	7.479	7.479	0.000	0.000	0.000	0.000
64	A	154	GLU	-1	-0.763	-0.870	34.160	9.058	9.058	0.000	0.000	0.000	0.000
65	A	155	MET	0	-0.010	-0.014	33.955	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	156	LEU	0	-0.016	-0.004	37.128	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	157	GLN	0	0.060	0.045	40.172	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	158	MET	0	-0.028	-0.023	33.760	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	159	GLN	0	-0.052	-0.041	39.498	0.025	0.025	0.000	0.000	0.000	0.000
70	A	160	ASP	-1	-0.850	-0.911	41.243	6.818	6.818	0.000	0.000	0.000	0.000
71	A	161	ILE	0	-0.026	-0.008	41.693	-0.167	-0.167	0.000	0.000	0.000	0.000
72	A	162	VAL	0	-0.012	-0.008	39.486	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	163	LEU	0	-0.001	-0.012	42.898	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	164	ASN	0	-0.029	-0.006	45.859	-0.266	-0.266	0.000	0.000	0.000	0.000
75	A	165	GLU	-1	-0.799	-0.879	45.561	6.311	6.311	0.000	0.000	0.000	0.000
76	A	166	VAL	0	0.005	-0.001	44.322	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.912	0.961	47.353	-6.072	-6.072	0.000	0.000	0.000	0.000
78	A	168	LYS	1	0.811	0.887	49.790	-6.378	-6.378	0.000	0.000	0.000	0.000
79	A	169	LEU	0	-0.073	-0.012	47.256	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	170	ASP	-1	-0.790	-0.893	51.427	5.736	5.736	0.000	0.000	0.000	0.000
81	A	171	PRO	0	-0.046	-0.017	51.967	0.108	0.108	0.000	0.000	0.000	0.000
82	A	172	GLU	-1	-0.853	-0.938	53.473	5.722	5.722	0.000	0.000	0.000	0.000
83	A	173	TYR	0	-0.116	-0.074	47.014	0.051	0.051	0.000	0.000	0.000	0.000
84	A	174	ILE	0	-0.030	-0.002	46.870	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	175	ALA	0	0.028	0.004	43.178	0.128	0.128	0.000	0.000	0.000	0.000
86	A	176	THR	0	-0.050	-0.036	41.014	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.046	0.043	36.935	0.164	0.164	0.000	0.000	0.000	0.000
88	A	178	CYS	0	-0.043	-0.020	36.252	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	179	GLY	0	0.061	0.023	33.147	0.064	0.064	0.000	0.000	0.000	0.000
90	A	180	SER	0	-0.022	-0.029	31.391	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	181	PHE	0	0.002	0.018	33.351	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	182	ARG	1	0.847	0.899	35.849	-7.750	-7.750	0.000	0.000	0.000	0.000
93	A	183	ARG	1	0.844	0.915	31.573	-9.512	-9.512	0.000	0.000	0.000	0.000
94	A	184	GLY	0	0.020	0.007	37.964	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	185	ALA	0	-0.040	-0.012	33.112	0.006	0.006	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.826	-0.936	34.915	8.195	8.195	0.000	0.000	0.000	0.000
97	A	187	SER	0	-0.017	0.004	30.296	0.221	0.221	0.000	0.000	0.000	0.000
98	A	188	SER	0	-0.030	-0.024	30.061	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	189	GLY	0	-0.026	-0.012	26.637	0.162	0.162	0.000	0.000	0.000	0.000
100	A	190	ASP	-1	-0.858	-0.927	27.520	10.902	10.902	0.000	0.000	0.000	0.000
101	A	191	MET	0	-0.022	-0.001	29.582	-0.241	-0.241	0.000	0.000	0.000	0.000
102	A	192	ASP	-1	-0.780	-0.859	32.330	9.361	9.361	0.000	0.000	0.000	0.000
103	A	193	VAL	0	-0.008	-0.006	34.214	-0.183	-0.183	0.000	0.000	0.000	0.000
104	A	194	LEU	0	0.006	0.009	36.869	0.004	0.004	0.000	0.000	0.000	0.000
105	A	195	LEU	0	0.001	-0.008	39.786	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	196	THR	0	0.003	-0.020	42.809	0.001	0.001	0.000	0.000	0.000	0.000
107	A	197	HIS	0	0.014	-0.007	45.984	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	198	PRO	0	0.019	0.017	49.635	0.061	0.061	0.000	0.000	0.000	0.000
109	A	199	ASN	0	-0.025	-0.007	52.252	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	200	PHE	0	-0.046	-0.014	43.796	0.038	0.038	0.000	0.000	0.000	0.000
111	A	201	THR	0	0.031	-0.012	48.543	0.128	0.128	0.000	0.000	0.000	0.000
112	A	202	SER	0	-0.078	-0.093	46.247	0.028	0.028	0.000	0.000	0.000	0.000
113	A	203	GLU	-1	-0.904	-0.903	47.584	5.968	5.968	0.000	0.000	0.000	0.000
114	A	204	SER	0	-0.057	-0.032	48.593	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	205	SER	0	-0.014	0.000	47.778	0.076	0.076	0.000	0.000	0.000	0.000
116	A	206	LYN	0	0.021	0.031	43.810	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	207	GLN	0	-0.008	-0.032	45.073	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	208	PRO	0	0.022	0.017	42.413	0.027	0.027	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.813	0.874	43.715	-6.683	-6.683	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.038	0.037	46.305	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	211	LEU	0	0.025	0.036	38.387	0.010	0.010	0.000	0.000	0.000	0.000
122	A	212	HIS	0	-0.070	-0.067	39.731	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	213	ARG	1	0.923	0.965	42.929	-6.106	-6.106	0.000	0.000	0.000	0.000
124	A	214	VAL	0	0.023	0.015	42.231	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	215	VAL	0	-0.017	-0.004	38.770	0.054	0.054	0.000	0.000	0.000	0.000
126	A	216	GLU	-1	-0.796	-0.886	41.347	6.886	6.886	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.007	-0.005	43.919	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	218	LEU	0	0.037	0.004	40.479	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	219	GLN	0	-0.036	-0.005	38.457	0.008	0.008	0.000	0.000	0.000	0.000
130	A	220	LYS	1	0.855	0.936	41.644	-6.284	-6.284	0.000	0.000	0.000	0.000
131	A	221	VAL	0	-0.076	-0.035	43.726	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	222	ARG	1	0.903	0.946	41.442	-6.963	-6.963	0.000	0.000	0.000	0.000
133	A	223	PHE	0	0.046	0.048	37.800	0.173	0.173	0.000	0.000	0.000	0.000
134	A	224	ILE	0	-0.036	-0.027	35.999	0.246	0.246	0.000	0.000	0.000	0.000
135	A	225	THR	0	0.022	-0.015	33.642	-0.144	-0.144	0.000	0.000	0.000	0.000
136	A	226	ASP	-1	-0.797	-0.866	31.972	9.331	9.331	0.000	0.000	0.000	0.000
137	A	227	THR	0	-0.054	-0.029	33.418	-0.093	-0.093	0.000	0.000	0.000	0.000
138	A	228	LEU	0	-0.022	-0.006	26.709	0.061	0.061	0.000	0.000	0.000	0.000
139	A	229	SER	0	-0.041	-0.037	29.724	0.141	0.141	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.950	0.973	31.652	-8.085	-8.085	0.000	0.000	0.000	0.000
141	A	231	GLY	0	0.034	0.026	34.943	0.023	0.023	0.000	0.000	0.000	0.000
142	A	232	GLU	-1	-0.892	-0.964	36.837	7.232	7.232	0.000	0.000	0.000	0.000
143	A	233	THR	0	0.051	0.023	38.256	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	234	LYS	1	0.818	0.883	30.203	-9.871	-9.871	0.000	0.000	0.000	0.000
145	A	235	PHE	0	0.000	-0.005	34.835	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	236	MET	0	0.020	0.037	27.140	0.136	0.136	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.011	-0.005	31.428	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	238	VAL	0	-0.005	0.008	29.407	0.341	0.341	0.000	0.000	0.000	0.000
149	A	239	CYS	0	-0.040	-0.008	31.979	-0.305	-0.305	0.000	0.000	0.000	0.000
150	A	240	GLN	0	0.014	-0.005	33.637	0.276	0.276	0.000	0.000	0.000	0.000
151	A	241	LEU	0	-0.018	0.013	36.045	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	242	PRO	0	0.007	0.003	38.698	0.096	0.096	0.000	0.000	0.000	0.000
153	A	243	SER	0	0.001	-0.018	40.310	0.081	0.081	0.000	0.000	0.000	0.000
154	A	244	GLU	-1	-0.883	-0.948	42.157	7.115	7.115	0.000	0.000	0.000	0.000
155	A	245	ASN	0	-0.102	-0.032	43.889	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	246	ASP	-1	-0.876	-0.935	41.110	7.185	7.185	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.982	-0.990	37.055	7.911	7.911	0.000	0.000	0.000	0.000
158	A	248	ASN	0	-0.107	-0.082	34.038	0.221	0.221	0.000	0.000	0.000	0.000
159	A	249	GLU	-1	-0.814	-0.903	35.462	8.570	8.570	0.000	0.000	0.000	0.000
160	A	250	TYR	0	-0.065	-0.020	35.345	0.169	0.169	0.000	0.000	0.000	0.000
161	A	251	PRO	0	-0.008	-0.008	29.770	0.097	0.097	0.000	0.000	0.000	0.000
162	A	252	HIS	1	0.812	0.906	29.677	-9.660	-9.660	0.000	0.000	0.000	0.000
163	A	253	ARG	1	0.813	0.877	29.220	-9.483	-9.483	0.000	0.000	0.000	0.000
164	A	254	ARG	1	0.844	0.905	26.057	-10.908	-10.908	0.000	0.000	0.000	0.000
165	A	255	ILE	0	-0.009	-0.011	29.498	-0.171	-0.171	0.000	0.000	0.000	0.000
166	A	256	ASP	-1	-0.775	-0.864	30.362	10.294	10.294	0.000	0.000	0.000	0.000
167	A	257	ILE	0	-0.003	-0.006	33.302	-0.186	-0.186	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.812	0.874	30.887	-9.286	-9.286	0.000	0.000	0.000	0.000
169	A	259	LEU	0	-0.026	0.005	37.839	-0.121	-0.121	0.000	0.000	0.000	0.000
170	A	260	GLN	0	-0.050	-0.036	39.459	0.241	0.241	0.000	0.000	0.000	0.000
171	A	261	PRO	0	0.043	0.028	42.272	-0.108	-0.108	0.000	0.000	0.000	0.000
172	A	262	LYS	1	0.899	0.941	45.723	-6.072	-6.072	0.000	0.000	0.000	0.000
173	A	263	ASP	-1	-0.807	-0.881	48.411	6.565	6.565	0.000	0.000	0.000	0.000
174	A	264	GLN	0	0.021	0.001	43.323	0.198	0.198	0.000	0.000	0.000	0.000
175	A	265	TYR	0	-0.038	-0.011	43.189	0.213	0.213	0.000	0.000	0.000	0.000
176	A	266	TYR	0	0.016	0.003	42.672	0.235	0.235	0.000	0.000	0.000	0.000
177	A	267	CYS	0	-0.032	0.010	41.976	0.066	0.066	0.000	0.000	0.000	0.000
178	A	268	GLY	0	0.069	0.041	38.740	0.228	0.228	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.040	-0.022	38.370	0.231	0.231	0.000	0.000	0.000	0.000
180	A	270	LEU	0	-0.015	0.008	39.341	0.167	0.167	0.000	0.000	0.000	0.000
181	A	271	TYR	0	-0.056	-0.036	32.696	0.257	0.257	0.000	0.000	0.000	0.000
182	A	272	PHE	0	0.044	0.005	32.688	0.294	0.294	0.000	0.000	0.000	0.000
183	A	273	THR	0	-0.019	0.003	34.530	0.100	0.100	0.000	0.000	0.000	0.000
184	A	274	GLY	0	-0.007	0.030	33.943	0.235	0.235	0.000	0.000	0.000	0.000
185	A	275	SER	0	-0.056	-0.068	32.170	-0.261	-0.261	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.862	-0.945	29.088	10.445	10.445	0.000	0.000	0.000	0.000
187	A	277	ILE	0	-0.027	-0.012	29.496	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	278	PHE	0	0.054	0.015	32.988	-0.254	-0.254	0.000	0.000	0.000	0.000
189	A	279	ASN	0	-0.011	-0.017	33.389	-0.439	-0.439	0.000	0.000	0.000	0.000
190	A	280	LYS	1	0.896	0.953	29.168	-10.627	-10.627	0.000	0.000	0.000	0.000
191	A	281	ASN	0	0.031	0.007	35.228	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	282	MET	0	0.012	0.020	38.196	-0.153	-0.153	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.872	0.951	35.102	-8.788	-8.788	0.000	0.000	0.000	0.000
194	A	284	ALA	0	0.008	0.004	38.329	-0.116	-0.116	0.000	0.000	0.000	0.000
195	A	285	HIS	0	0.040	0.013	40.170	-0.229	-0.229	0.000	0.000	0.000	0.000
196	A	286	ALA	0	-0.021	-0.017	42.952	-0.189	-0.189	0.000	0.000	0.000	0.000
197	A	287	LEU	0	-0.012	0.002	40.093	-0.154	-0.154	0.000	0.000	0.000	0.000
198	A	288	GLU	-1	-0.957	-0.981	43.807	7.230	7.230	0.000	0.000	0.000	0.000
199	A	289	LYS	1	0.800	0.903	46.350	-6.494	-6.494	0.000	0.000	0.000	0.000
200	A	290	GLY	0	0.000	0.020	48.132	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	291	PHE	0	-0.027	-0.024	46.929	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	292	THR	0	-0.013	-0.011	41.762	0.220	0.220	0.000	0.000	0.000	0.000
203	A	293	ILE	0	0.033	0.009	40.974	-0.117	-0.117	0.000	0.000	0.000	0.000
204	A	294	ASN	0	-0.022	-0.007	37.991	0.118	0.118	0.000	0.000	0.000	0.000
205	A	295	GLU	-1	-0.827	-0.902	34.397	9.006	9.006	0.000	0.000	0.000	0.000
206	A	296	TYR	0	-0.037	-0.032	35.647	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	297	THR	0	-0.008	-0.015	41.497	-0.211	-0.211	0.000	0.000	0.000	0.000
208	A	298	ILE	0	0.048	0.025	43.164	0.194	0.194	0.000	0.000	0.000	0.000
209	A	299	ARG	1	0.908	0.970	41.714	-7.354	-7.354	0.000	0.000	0.000	0.000
210	A	300	PRO	0	0.063	0.043	47.433	0.091	0.091	0.000	0.000	0.000	0.000
211	A	301	LEU	0	-0.012	-0.017	44.957	0.104	0.104	0.000	0.000	0.000	0.000
212	A	302	GLY	0	0.026	0.026	48.544	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	303	VAL	0	0.022	-0.008	49.471	0.120	0.120	0.000	0.000	0.000	0.000
214	A	304	THR	0	-0.030	-0.017	50.178	0.066	0.066	0.000	0.000	0.000	0.000
215	A	305	GLY	0	0.011	0.016	46.067	0.095	0.095	0.000	0.000	0.000	0.000
216	A	306	VAL	0	-0.053	-0.021	45.244	0.164	0.164	0.000	0.000	0.000	0.000
217	A	307	ALA	0	-0.018	-0.014	44.875	-0.102	-0.102	0.000	0.000	0.000	0.000
218	A	308	GLY	0	-0.014	-0.005	46.931	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	309	GLU	-1	-0.880	-0.965	48.610	6.366	6.366	0.000	0.000	0.000	0.000
220	A	310	PRO	0	-0.066	-0.047	47.087	0.030	0.030	0.000	0.000	0.000	0.000
221	A	311	LEU	0	-0.016	0.011	49.209	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	312	PRO	0	0.022	0.008	50.275	0.100	0.100	0.000	0.000	0.000	0.000
223	A	313	VAL	0	-0.013	0.002	47.101	0.035	0.035	0.000	0.000	0.000	0.000
224	A	314	ASP	-1	-0.842	-0.905	50.282	6.003	6.003	0.000	0.000	0.000	0.000
225	A	315	SER	0	-0.090	-0.058	49.506	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	316	GLU	-1	-0.656	-0.793	42.799	7.452	7.452	0.000	0.000	0.000	0.000
227	A	317	GLN	0	-0.003	-0.002	46.877	0.194	0.194	0.000	0.000	0.000	0.000
228	A	318	ASP	-1	-0.729	-0.836	49.647	6.166	6.166	0.000	0.000	0.000	0.000
229	A	319	ILE	0	-0.014	-0.006	44.098	0.007	0.007	0.000	0.000	0.000	0.000
230	A	320	PHE	0	-0.047	-0.039	43.234	0.121	0.121	0.000	0.000	0.000	0.000
231	A	321	ASP	-1	-0.871	-0.941	47.961	6.059	6.059	0.000	0.000	0.000	0.000
232	A	322	TYR	0	-0.063	-0.049	49.592	-0.111	-0.111	0.000	0.000	0.000	0.000
233	A	323	ILE	0	-0.041	-0.010	44.968	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	324	GLN	0	0.014	0.008	49.145	0.070	0.070	0.000	0.000	0.000	0.000
235	A	325	TRP	0	-0.011	0.004	41.204	0.111	0.111	0.000	0.000	0.000	0.000
236	A	326	ARG	1	0.982	0.988	48.236	-6.574	-6.574	0.000	0.000	0.000	0.000
237	A	327	TYR	0	0.020	-0.016	45.599	0.153	0.153	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.860	0.949	40.399	-7.692	-7.692	0.000	0.000	0.000	0.000
239	A	329	GLU	-1	-0.788	-0.881	44.056	6.837	6.837	0.000	0.000	0.000	0.000
240	A	330	PRO	0	0.012	-0.004	40.443	0.151	0.151	0.000	0.000	0.000	0.000
241	A	331	LYS	1	0.830	0.894	39.543	-6.822	-6.822	0.000	0.000	0.000	0.000
242	A	332	ASP	-1	-0.853	-0.909	39.701	7.386	7.386	0.000	0.000	0.000	0.000
243	A	333	ARG	1	0.693	0.829	38.225	-7.535	-7.535	0.000	0.000	0.000	0.000
244	A	334	SER	0	0.026	0.009	35.009	0.280	0.280	0.000	0.000	0.000	0.000
245	A	335	GLU	-1	-0.937	-0.923	34.344	9.074	9.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:91:ASP)