FMO DATABASE

FMODB ID: ZNV8N

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3146518.649943
FMO2-HF: Nuclear repulsion	3046826.351412
FMO2-HF: Total energy	-99692.298531
FMO2-MP2: Total energy	-99983.220212

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.
-50.68	-45.239	0.594	-2.572	-3.464	0.008

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 : -0.900 / q_NPA : -0.952

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	-0.030	-0.011	2.907	-11.753	-9.043	0.129	-1.249	-1.590	0.008
4	A	94	SER	0	0.034	0.001	2.651	-9.224	-7.461	0.464	-0.858	-1.369	-0.002
5	A	95	SER	0	-0.017	-0.007	3.766	-7.288	-6.320	0.001	-0.465	-0.505	0.002
6	A	96	SER	0	0.005	-0.007	5.669	-4.956	-4.956	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.037	-0.034	7.021	-3.117	-3.117	0.000	0.000	0.000	0.000
8	A	98	ASN	0	-0.014	-0.002	6.927	-3.197	-3.197	0.000	0.000	0.000	0.000
9	A	99	PHE	0	-0.013	-0.001	9.729	-1.971	-1.971	0.000	0.000	0.000	0.000
10	A	100	LEU	0	0.059	0.033	11.832	-1.650	-1.650	0.000	0.000	0.000	0.000
11	A	101	THR	0	-0.081	-0.024	12.829	-0.787	-0.787	0.000	0.000	0.000	0.000
12	A	102	ARG	1	0.776	0.860	13.394	-19.261	-19.261	0.000	0.000	0.000	0.000
13	A	103	VAL	0	-0.028	0.004	16.295	-1.020	-1.020	0.000	0.000	0.000	0.000
14	A	104	THR	0	0.011	0.016	18.910	0.047	0.047	0.000	0.000	0.000	0.000
15	A	105	GLY	0	0.032	-0.002	21.624	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	106	ILE	0	-0.042	-0.016	16.370	-0.234	-0.234	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.032	0.030	17.182	0.531	0.531	0.000	0.000	0.000	0.000
18	A	108	PRO	0	0.076	0.017	13.789	0.503	0.503	0.000	0.000	0.000	0.000
19	A	109	SER	0	-0.009	-0.018	13.555	1.047	1.047	0.000	0.000	0.000	0.000
20	A	110	ALA	0	0.013	0.008	15.435	0.159	0.159	0.000	0.000	0.000	0.000
21	A	111	ALA	0	0.062	0.037	12.707	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	112	ARG	1	0.939	0.966	7.134	-26.271	-26.271	0.000	0.000	0.000	0.000
23	A	113	LYS	1	0.760	0.870	12.030	-15.780	-15.780	0.000	0.000	0.000	0.000
24	A	114	LEU	0	0.077	0.045	15.027	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	115	VAL	0	0.005	0.000	8.630	0.281	0.281	0.000	0.000	0.000	0.000
26	A	116	ASP	-1	-0.998	-0.987	12.100	18.690	18.690	0.000	0.000	0.000	0.000
27	A	117	GLU	-1	-0.872	-0.933	12.972	14.191	14.191	0.000	0.000	0.000	0.000
28	A	118	GLY	0	-0.058	-0.022	14.059	-0.746	-0.746	0.000	0.000	0.000	0.000
29	A	119	ILE	0	-0.075	-0.032	14.976	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	120	LYS	1	0.943	0.951	8.864	-26.294	-26.294	0.000	0.000	0.000	0.000
31	A	121	THR	0	-0.007	-0.013	12.551	0.024	0.024	0.000	0.000	0.000	0.000
32	A	122	LEU	0	0.037	0.011	14.590	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	123	GLU	-1	-0.873	-0.924	17.811	13.538	13.538	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.790	-0.877	15.139	17.453	17.453	0.000	0.000	0.000	0.000
35	A	125	LEU	0	0.027	0.009	16.193	-0.746	-0.746	0.000	0.000	0.000	0.000
36	A	126	ARG	1	0.777	0.844	19.552	-13.484	-13.484	0.000	0.000	0.000	0.000
37	A	127	LYS	1	0.829	0.926	20.881	-14.293	-14.293	0.000	0.000	0.000	0.000
38	A	128	ASN	0	-0.070	-0.049	20.734	-0.533	-0.533	0.000	0.000	0.000	0.000
39	A	129	GLU	-1	-0.789	-0.902	22.967	10.985	10.985	0.000	0.000	0.000	0.000
40	A	130	ASP	-1	-0.892	-0.926	25.136	11.560	11.560	0.000	0.000	0.000	0.000
41	A	131	LYS	1	0.841	0.910	21.125	-12.460	-12.460	0.000	0.000	0.000	0.000
42	A	132	LEU	0	-0.057	-0.011	20.029	0.373	0.373	0.000	0.000	0.000	0.000
43	A	133	ASN	0	-0.005	0.003	23.661	-0.646	-0.646	0.000	0.000	0.000	0.000
44	A	134	HIS	0	0.032	-0.005	26.237	0.226	0.226	0.000	0.000	0.000	0.000
45	A	135	HIS	0	0.037	0.018	24.847	0.277	0.277	0.000	0.000	0.000	0.000
46	A	136	GLN	0	-0.007	-0.022	21.020	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	137	ARG	1	0.888	0.963	23.383	-9.977	-9.977	0.000	0.000	0.000	0.000
48	A	138	ILE	0	-0.039	-0.017	25.524	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	139	GLY	0	0.028	-0.001	23.469	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	140	LEU	0	-0.023	-0.008	20.249	0.282	0.282	0.000	0.000	0.000	0.000
51	A	141	LYS	1	0.893	0.967	22.935	-9.606	-9.606	0.000	0.000	0.000	0.000
52	A	142	TYR	0	-0.051	-0.059	25.933	-0.221	-0.221	0.000	0.000	0.000	0.000
53	A	143	PHE	0	0.023	0.015	16.781	0.041	0.041	0.000	0.000	0.000	0.000
54	A	144	GLU	-1	-0.710	-0.834	22.183	13.006	13.006	0.000	0.000	0.000	0.000
55	A	145	ASP	-1	-0.802	-0.890	23.470	10.482	10.482	0.000	0.000	0.000	0.000
56	A	146	PHE	0	-0.034	-0.027	23.648	-0.290	-0.290	0.000	0.000	0.000	0.000
57	A	147	GLU	-1	-0.830	-0.859	18.049	16.563	16.563	0.000	0.000	0.000	0.000
58	A	148	LYS	1	0.802	0.908	22.762	-11.325	-11.325	0.000	0.000	0.000	0.000
59	A	149	ARG	1	0.881	0.939	25.656	-11.333	-11.333	0.000	0.000	0.000	0.000
60	A	150	ILE	0	0.007	0.003	28.103	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	151	PRO	0	0.035	0.029	31.683	0.025	0.025	0.000	0.000	0.000	0.000
62	A	152	ARG	1	0.904	0.943	34.525	-8.173	-8.173	0.000	0.000	0.000	0.000
63	A	153	GLU	-1	-0.919	-0.964	37.120	7.483	7.483	0.000	0.000	0.000	0.000
64	A	154	GLU	-1	-0.771	-0.876	34.831	8.930	8.930	0.000	0.000	0.000	0.000
65	A	155	MET	0	-0.024	-0.019	34.560	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	156	LEU	0	-0.026	-0.014	37.619	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	157	GLN	0	0.061	0.038	40.876	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	158	MET	0	-0.036	-0.026	34.350	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	159	GLN	0	-0.047	-0.027	40.104	0.001	0.001	0.000	0.000	0.000	0.000
70	A	160	ASP	-1	-0.869	-0.930	41.825	6.757	6.757	0.000	0.000	0.000	0.000
71	A	161	ILE	0	-0.029	-0.004	41.895	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	162	VAL	0	-0.004	-0.010	39.959	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	163	LEU	0	-0.015	-0.016	43.389	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	164	ASN	0	-0.031	-0.010	46.184	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	165	GLU	-1	-0.794	-0.883	46.008	6.260	6.260	0.000	0.000	0.000	0.000
76	A	166	VAL	0	0.004	-0.002	44.889	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.966	0.982	47.957	-5.957	-5.957	0.000	0.000	0.000	0.000
78	A	168	LYS	1	0.807	0.886	50.409	-6.314	-6.314	0.000	0.000	0.000	0.000
79	A	169	LEU	0	-0.079	-0.018	47.678	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	170	ASP	-1	-0.783	-0.896	51.981	5.700	5.700	0.000	0.000	0.000	0.000
81	A	171	PRO	0	-0.054	-0.026	52.161	0.110	0.110	0.000	0.000	0.000	0.000
82	A	172	GLU	-1	-0.896	-0.942	53.465	5.672	5.672	0.000	0.000	0.000	0.000
83	A	173	TYR	0	-0.122	-0.068	47.383	0.055	0.055	0.000	0.000	0.000	0.000
84	A	174	ILE	0	-0.023	0.000	47.097	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	175	ALA	0	0.013	0.000	43.635	0.138	0.138	0.000	0.000	0.000	0.000
86	A	176	THR	0	-0.030	-0.021	41.606	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.038	0.042	37.537	0.156	0.156	0.000	0.000	0.000	0.000
88	A	178	CYS	0	-0.037	-0.024	36.772	-0.167	-0.167	0.000	0.000	0.000	0.000
89	A	179	GLY	0	0.080	0.035	33.584	0.101	0.101	0.000	0.000	0.000	0.000
90	A	180	SER	0	-0.008	-0.028	32.023	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	181	PHE	0	0.010	0.023	33.959	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	182	ARG	1	0.848	0.896	36.247	-7.697	-7.697	0.000	0.000	0.000	0.000
93	A	183	ARG	1	0.819	0.905	32.171	-9.364	-9.364	0.000	0.000	0.000	0.000
94	A	184	GLY	0	0.021	0.006	38.573	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	185	ALA	0	-0.055	-0.017	33.442	0.039	0.039	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.827	-0.928	35.019	8.142	8.142	0.000	0.000	0.000	0.000
97	A	187	SER	0	-0.017	0.000	30.667	0.190	0.190	0.000	0.000	0.000	0.000
98	A	188	SER	0	-0.053	-0.037	30.732	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	189	GLY	0	-0.010	-0.006	27.182	0.146	0.146	0.000	0.000	0.000	0.000
100	A	190	ASP	-1	-0.930	-0.963	27.880	10.708	10.708	0.000	0.000	0.000	0.000
101	A	191	MET	0	-0.014	0.002	30.184	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	192	ASP	-1	-0.784	-0.857	32.758	9.230	9.230	0.000	0.000	0.000	0.000
103	A	193	VAL	0	-0.012	-0.018	34.547	-0.222	-0.222	0.000	0.000	0.000	0.000
104	A	194	LEU	0	-0.021	-0.008	36.983	0.053	0.053	0.000	0.000	0.000	0.000
105	A	195	LEU	0	0.008	-0.004	40.125	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	196	THR	0	0.011	-0.010	43.076	0.015	0.015	0.000	0.000	0.000	0.000
107	A	197	HIS	0	0.019	-0.015	46.132	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	198	PRO	0	0.022	0.027	49.732	0.059	0.059	0.000	0.000	0.000	0.000
109	A	199	ASN	0	-0.007	-0.007	52.382	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	200	PHE	0	-0.054	-0.016	44.172	0.023	0.023	0.000	0.000	0.000	0.000
111	A	201	THR	0	0.053	0.025	49.070	0.102	0.102	0.000	0.000	0.000	0.000
112	A	202	SER	0	-0.074	-0.089	46.953	0.032	0.032	0.000	0.000	0.000	0.000
113	A	203	GLU	-1	-0.942	-0.949	48.064	5.877	5.877	0.000	0.000	0.000	0.000
114	A	204	SER	0	-0.050	-0.022	49.519	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	205	SER	0	-0.023	-0.002	48.209	0.094	0.094	0.000	0.000	0.000	0.000
116	A	206	LYN	0	0.010	0.001	44.461	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	207	GLN	0	0.006	-0.018	45.891	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	208	PRO	0	0.044	0.027	43.185	0.037	0.037	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.845	0.910	44.216	-6.583	-6.583	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.031	0.040	46.589	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	211	LEU	0	0.025	0.032	38.791	0.005	0.005	0.000	0.000	0.000	0.000
122	A	212	HIS	0	-0.048	-0.060	40.187	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	213	ARG	1	0.904	0.973	43.416	-6.078	-6.078	0.000	0.000	0.000	0.000
124	A	214	VAL	0	0.013	0.005	42.767	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	215	VAL	0	-0.033	-0.018	39.198	0.053	0.053	0.000	0.000	0.000	0.000
126	A	216	GLU	-1	-0.826	-0.919	41.746	6.822	6.822	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.035	-0.018	44.086	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	218	LEU	0	0.025	-0.003	40.832	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	219	GLN	0	-0.008	0.011	38.494	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	220	LYS	1	0.906	0.971	42.134	-6.198	-6.198	0.000	0.000	0.000	0.000
131	A	221	VAL	0	-0.087	-0.043	44.074	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	222	ARG	1	0.941	0.966	41.984	-6.888	-6.888	0.000	0.000	0.000	0.000
133	A	223	PHE	0	0.054	0.050	37.972	0.130	0.130	0.000	0.000	0.000	0.000
134	A	224	ILE	0	-0.046	-0.036	36.473	0.252	0.252	0.000	0.000	0.000	0.000
135	A	225	THR	0	0.017	-0.030	34.039	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	226	ASP	-1	-0.807	-0.867	32.257	9.336	9.336	0.000	0.000	0.000	0.000
137	A	227	THR	0	-0.056	-0.030	33.706	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	228	LEU	0	-0.015	-0.005	27.160	0.058	0.058	0.000	0.000	0.000	0.000
139	A	229	SER	0	-0.037	-0.039	30.317	0.124	0.124	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.956	0.975	32.278	-8.043	-8.043	0.000	0.000	0.000	0.000
141	A	231	GLY	0	0.028	0.030	35.540	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	232	GLU	-1	-0.912	-0.972	37.274	7.201	7.201	0.000	0.000	0.000	0.000
143	A	233	THR	0	0.032	0.018	38.788	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	234	LYS	1	0.850	0.909	30.478	-9.801	-9.801	0.000	0.000	0.000	0.000
145	A	235	PHE	0	0.004	0.002	35.396	0.031	0.031	0.000	0.000	0.000	0.000
146	A	236	MET	0	0.012	0.043	27.443	0.109	0.109	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.019	-0.003	31.998	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	238	VAL	0	-0.009	0.007	30.005	0.319	0.319	0.000	0.000	0.000	0.000
149	A	239	CYS	0	-0.017	0.011	32.533	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	240	GLN	0	0.007	-0.013	34.053	0.279	0.279	0.000	0.000	0.000	0.000
151	A	241	LEU	0	-0.019	0.014	36.361	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	242	PRO	0	0.013	0.007	39.005	0.100	0.100	0.000	0.000	0.000	0.000
153	A	243	SER	0	-0.002	-0.028	40.319	0.079	0.079	0.000	0.000	0.000	0.000
154	A	244	GLU	-1	-0.904	-0.946	42.049	7.165	7.165	0.000	0.000	0.000	0.000
155	A	245	ASN	0	-0.129	-0.045	43.906	-0.178	-0.178	0.000	0.000	0.000	0.000
156	A	246	ASP	-1	-0.879	-0.942	41.275	7.137	7.137	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.961	-0.973	37.240	7.852	7.852	0.000	0.000	0.000	0.000
158	A	248	ASN	0	-0.100	-0.080	34.355	0.021	0.021	0.000	0.000	0.000	0.000
159	A	249	GLU	-1	-0.871	-0.921	35.384	8.499	8.499	0.000	0.000	0.000	0.000
160	A	250	TYR	0	-0.043	-0.004	35.210	0.192	0.192	0.000	0.000	0.000	0.000
161	A	251	PRO	0	0.006	0.003	29.881	0.100	0.100	0.000	0.000	0.000	0.000
162	A	252	HIS	1	0.835	0.917	30.089	-9.614	-9.614	0.000	0.000	0.000	0.000
163	A	253	ARG	1	0.845	0.885	29.564	-9.443	-9.443	0.000	0.000	0.000	0.000
164	A	254	ARG	1	0.839	0.909	26.471	-10.814	-10.814	0.000	0.000	0.000	0.000
165	A	255	ILE	0	0.010	-0.002	29.907	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	256	ASP	-1	-0.763	-0.861	30.667	10.171	10.171	0.000	0.000	0.000	0.000
167	A	257	ILE	0	0.001	0.003	33.666	-0.172	-0.172	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.803	0.870	31.212	-9.214	-9.214	0.000	0.000	0.000	0.000
169	A	259	LEU	0	-0.025	-0.009	38.018	-0.117	-0.117	0.000	0.000	0.000	0.000
170	A	260	GLN	0	-0.052	-0.044	39.745	0.254	0.254	0.000	0.000	0.000	0.000
171	A	261	PRO	0	0.039	0.038	42.705	-0.118	-0.118	0.000	0.000	0.000	0.000
172	A	262	LYS	1	0.930	0.952	46.105	-6.061	-6.061	0.000	0.000	0.000	0.000
173	A	263	ASP	-1	-0.813	-0.879	48.596	6.524	6.524	0.000	0.000	0.000	0.000
174	A	264	GLN	0	0.014	0.003	43.751	0.181	0.181	0.000	0.000	0.000	0.000
175	A	265	TYR	0	-0.031	-0.012	43.357	0.224	0.224	0.000	0.000	0.000	0.000
176	A	266	TYR	0	0.047	0.017	43.307	0.181	0.181	0.000	0.000	0.000	0.000
177	A	267	CYS	0	-0.017	0.020	42.512	0.058	0.058	0.000	0.000	0.000	0.000
178	A	268	GLY	0	0.076	0.035	39.569	0.224	0.224	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.045	-0.023	38.897	0.240	0.240	0.000	0.000	0.000	0.000
180	A	270	LEU	0	-0.023	0.012	39.620	0.176	0.176	0.000	0.000	0.000	0.000
181	A	271	TYR	0	-0.033	-0.023	32.779	0.273	0.273	0.000	0.000	0.000	0.000
182	A	272	PHE	0	0.041	0.010	33.066	0.299	0.299	0.000	0.000	0.000	0.000
183	A	273	THR	0	-0.011	0.006	35.094	0.090	0.090	0.000	0.000	0.000	0.000
184	A	274	GLY	0	-0.035	0.027	34.209	0.199	0.199	0.000	0.000	0.000	0.000
185	A	275	SER	0	-0.039	-0.071	32.216	-0.264	-0.264	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.858	-0.941	29.213	10.393	10.393	0.000	0.000	0.000	0.000
187	A	277	ILE	0	-0.013	-0.008	29.564	-0.127	-0.127	0.000	0.000	0.000	0.000
188	A	278	PHE	0	0.047	0.022	33.130	-0.253	-0.253	0.000	0.000	0.000	0.000
189	A	279	ASN	0	0.004	-0.006	33.893	-0.423	-0.423	0.000	0.000	0.000	0.000
190	A	280	LYS	1	0.892	0.948	29.441	-10.511	-10.511	0.000	0.000	0.000	0.000
191	A	281	ASN	0	0.032	-0.003	35.460	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	282	MET	0	-0.017	0.012	38.273	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.886	0.951	35.368	-8.729	-8.729	0.000	0.000	0.000	0.000
194	A	284	ALA	0	0.010	0.009	38.585	-0.127	-0.127	0.000	0.000	0.000	0.000
195	A	285	HIS	0	0.037	0.021	40.474	-0.215	-0.215	0.000	0.000	0.000	0.000
196	A	286	ALA	0	-0.005	-0.015	43.316	-0.179	-0.179	0.000	0.000	0.000	0.000
197	A	287	LEU	0	-0.008	0.002	40.294	-0.139	-0.139	0.000	0.000	0.000	0.000
198	A	288	GLU	-1	-0.946	-0.963	44.267	7.096	7.096	0.000	0.000	0.000	0.000
199	A	289	LYS	1	0.797	0.901	46.654	-6.443	-6.443	0.000	0.000	0.000	0.000
200	A	290	GLY	0	-0.007	0.011	48.059	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	291	PHE	0	-0.021	-0.027	47.106	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	292	THR	0	-0.028	-0.004	41.838	0.213	0.213	0.000	0.000	0.000	0.000
203	A	293	ILE	0	0.032	0.004	41.317	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	294	ASN	0	-0.021	-0.019	38.392	0.144	0.144	0.000	0.000	0.000	0.000
205	A	295	GLU	-1	-0.859	-0.931	34.905	8.831	8.831	0.000	0.000	0.000	0.000
206	A	296	TYR	0	-0.040	-0.030	36.429	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	297	THR	0	-0.013	-0.017	41.946	-0.209	-0.209	0.000	0.000	0.000	0.000
208	A	298	ILE	0	0.056	0.023	43.585	0.187	0.187	0.000	0.000	0.000	0.000
209	A	299	ARG	1	0.913	0.981	42.379	-7.275	-7.275	0.000	0.000	0.000	0.000
210	A	300	PRO	0	0.056	0.040	47.692	0.100	0.100	0.000	0.000	0.000	0.000
211	A	301	LEU	0	0.001	-0.019	44.992	0.087	0.087	0.000	0.000	0.000	0.000
212	A	302	GLY	0	0.039	0.035	48.986	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	303	VAL	0	0.031	0.012	50.101	0.116	0.116	0.000	0.000	0.000	0.000
214	A	304	THR	0	-0.017	-0.016	50.725	0.078	0.078	0.000	0.000	0.000	0.000
215	A	305	GLY	0	-0.013	-0.001	46.893	0.094	0.094	0.000	0.000	0.000	0.000
216	A	306	VAL	0	-0.069	-0.037	45.918	0.173	0.173	0.000	0.000	0.000	0.000
217	A	307	ALA	0	-0.043	-0.023	45.575	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	308	GLY	0	0.000	0.007	47.630	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	309	GLU	-1	-0.890	-0.965	49.247	6.320	6.320	0.000	0.000	0.000	0.000
220	A	310	PRO	0	-0.063	-0.050	47.628	0.031	0.031	0.000	0.000	0.000	0.000
221	A	311	LEU	0	-0.020	0.006	49.596	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	312	PRO	0	0.017	0.005	50.513	0.104	0.104	0.000	0.000	0.000	0.000
223	A	313	VAL	0	-0.008	0.007	47.340	0.021	0.021	0.000	0.000	0.000	0.000
224	A	314	ASP	-1	-0.853	-0.917	50.572	5.971	5.971	0.000	0.000	0.000	0.000
225	A	315	SER	0	-0.066	-0.055	49.342	0.000	0.000	0.000	0.000	0.000	0.000
226	A	316	GLU	-1	-0.676	-0.803	42.982	7.375	7.375	0.000	0.000	0.000	0.000
227	A	317	GLN	0	0.004	-0.009	47.107	0.180	0.180	0.000	0.000	0.000	0.000
228	A	318	ASP	-1	-0.731	-0.836	50.020	6.058	6.058	0.000	0.000	0.000	0.000
229	A	319	ILE	0	-0.027	-0.009	44.532	0.010	0.010	0.000	0.000	0.000	0.000
230	A	320	PHE	0	-0.054	-0.047	43.550	0.076	0.076	0.000	0.000	0.000	0.000
231	A	321	ASP	-1	-0.873	-0.936	48.377	5.977	5.977	0.000	0.000	0.000	0.000
232	A	322	TYR	0	-0.072	-0.047	49.691	-0.095	-0.095	0.000	0.000	0.000	0.000
233	A	323	ILE	0	-0.060	-0.023	45.160	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	324	GLN	0	-0.001	0.003	49.375	0.073	0.073	0.000	0.000	0.000	0.000
235	A	325	TRP	0	0.003	0.012	41.581	0.106	0.106	0.000	0.000	0.000	0.000
236	A	326	ARG	1	0.963	0.983	48.795	-6.490	-6.490	0.000	0.000	0.000	0.000
237	A	327	TYR	0	0.026	-0.008	45.994	0.152	0.152	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.882	0.959	40.778	-7.600	-7.600	0.000	0.000	0.000	0.000
239	A	329	GLU	-1	-0.781	-0.877	44.540	6.733	6.733	0.000	0.000	0.000	0.000
240	A	330	PRO	0	0.026	0.008	40.787	0.162	0.162	0.000	0.000	0.000	0.000
241	A	331	LYS	1	0.816	0.877	40.008	-6.759	-6.759	0.000	0.000	0.000	0.000
242	A	332	ASP	-1	-0.879	-0.915	40.466	7.314	7.314	0.000	0.000	0.000	0.000
243	A	333	ARG	1	0.725	0.838	38.525	-7.530	-7.530	0.000	0.000	0.000	0.000
244	A	334	SER	0	0.015	0.005	35.089	0.214	0.214	0.000	0.000	0.000	0.000
245	A	335	GLU	-1	-0.930	-0.925	34.496	9.135	9.135	0.000	0.000	0.000	0.000

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