FMO DATABASE

FMODB ID: 6GY2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3144238.440879
FMO2-HF: Nuclear repulsion	3044547.53564
FMO2-HF: Total energy	-99690.905239
FMO2-MP2: Total energy	-99981.852911

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.
-50.159	-44.49	0.834	-2.801	-3.701	0.019

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 : -0.952

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	-0.029	-0.011	3.044	-9.750	-6.722	0.340	-1.439	-1.929	0.011
4	A	94	SER	0	0.044	0.001	2.618	-12.675	-10.946	0.492	-0.895	-1.326	0.006
5	A	95	SER	0	-0.035	-0.017	3.773	-7.950	-7.038	0.002	-0.467	-0.446	0.002
6	A	96	SER	0	0.024	0.011	5.668	-5.000	-5.000	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.030	-0.029	7.534	-3.205	-3.205	0.000	0.000	0.000	0.000
8	A	98	ASN	0	-0.011	-0.006	6.594	-3.815	-3.815	0.000	0.000	0.000	0.000
9	A	99	PHE	0	-0.017	-0.002	9.737	-2.016	-2.016	0.000	0.000	0.000	0.000
10	A	100	LEU	0	0.045	0.027	11.834	-1.615	-1.615	0.000	0.000	0.000	0.000
11	A	101	THR	0	-0.084	-0.032	12.843	-0.807	-0.807	0.000	0.000	0.000	0.000
12	A	102	ARG	1	0.780	0.893	13.049	-19.385	-19.385	0.000	0.000	0.000	0.000
13	A	103	VAL	0	-0.011	0.016	16.300	-1.017	-1.017	0.000	0.000	0.000	0.000
14	A	104	THR	0	-0.001	0.017	18.918	0.059	0.059	0.000	0.000	0.000	0.000
15	A	105	GLY	0	0.026	-0.003	21.635	-0.314	-0.314	0.000	0.000	0.000	0.000
16	A	106	ILE	0	-0.040	-0.018	16.131	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.022	0.024	17.200	0.526	0.526	0.000	0.000	0.000	0.000
18	A	108	PRO	0	0.077	0.025	13.963	0.530	0.530	0.000	0.000	0.000	0.000
19	A	109	SER	0	-0.004	-0.024	14.123	1.088	1.088	0.000	0.000	0.000	0.000
20	A	110	ALA	0	-0.008	-0.003	16.216	0.138	0.138	0.000	0.000	0.000	0.000
21	A	111	ALA	0	0.064	0.038	12.854	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	112	ARG	1	0.931	0.964	8.394	-26.652	-26.652	0.000	0.000	0.000	0.000
23	A	113	LYS	1	0.945	0.980	12.736	-14.721	-14.721	0.000	0.000	0.000	0.000
24	A	114	LEU	0	0.057	0.038	15.370	-0.311	-0.311	0.000	0.000	0.000	0.000
25	A	115	VAL	0	-0.012	-0.014	9.107	0.224	0.224	0.000	0.000	0.000	0.000
26	A	116	ASP	-1	-1.039	-1.022	12.311	19.617	19.617	0.000	0.000	0.000	0.000
27	A	117	GLU	-1	-0.953	-0.969	13.239	14.042	14.042	0.000	0.000	0.000	0.000
28	A	118	GLY	0	-0.063	-0.028	13.778	-0.746	-0.746	0.000	0.000	0.000	0.000
29	A	119	ILE	0	-0.070	-0.023	14.710	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	120	LYS	1	0.940	0.940	9.049	-24.230	-24.230	0.000	0.000	0.000	0.000
31	A	121	THR	0	0.006	-0.014	12.551	0.017	0.017	0.000	0.000	0.000	0.000
32	A	122	LEU	0	0.044	0.005	14.590	-0.526	-0.526	0.000	0.000	0.000	0.000
33	A	123	GLU	-1	-0.950	-0.970	17.811	13.803	13.803	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.787	-0.862	15.128	17.307	17.307	0.000	0.000	0.000	0.000
35	A	125	LEU	0	0.011	-0.001	16.641	-0.715	-0.715	0.000	0.000	0.000	0.000
36	A	126	ARG	1	0.791	0.874	19.552	-13.353	-13.353	0.000	0.000	0.000	0.000
37	A	127	LYS	1	0.908	0.972	21.770	-13.639	-13.639	0.000	0.000	0.000	0.000
38	A	128	ASN	0	-0.064	-0.037	21.007	-0.440	-0.440	0.000	0.000	0.000	0.000
39	A	129	GLU	-1	-0.863	-0.943	22.990	11.046	11.046	0.000	0.000	0.000	0.000
40	A	130	ASP	-1	-0.955	-0.972	25.136	11.495	11.495	0.000	0.000	0.000	0.000
41	A	131	LYS	1	0.923	0.962	21.421	-12.566	-12.566	0.000	0.000	0.000	0.000
42	A	132	LEU	0	-0.053	-0.010	20.276	0.383	0.383	0.000	0.000	0.000	0.000
43	A	133	ASN	0	-0.008	0.012	23.900	-0.572	-0.572	0.000	0.000	0.000	0.000
44	A	134	HIS	0	0.033	-0.004	26.272	0.193	0.193	0.000	0.000	0.000	0.000
45	A	135	HIS	0	0.036	0.010	25.102	0.232	0.232	0.000	0.000	0.000	0.000
46	A	136	GLN	0	0.003	-0.011	21.245	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	137	ARG	1	0.955	1.004	23.395	-9.865	-9.865	0.000	0.000	0.000	0.000
48	A	138	ILE	0	-0.055	-0.024	25.536	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	139	GLY	0	0.034	-0.013	23.475	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	140	LEU	0	-0.022	0.000	20.512	0.253	0.253	0.000	0.000	0.000	0.000
51	A	141	LYS	1	0.905	0.963	22.941	-9.647	-9.647	0.000	0.000	0.000	0.000
52	A	142	TYR	0	-0.048	-0.057	25.939	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	143	PHE	0	0.025	0.019	16.838	0.068	0.068	0.000	0.000	0.000	0.000
54	A	144	GLU	-1	-0.756	-0.877	22.099	12.836	12.836	0.000	0.000	0.000	0.000
55	A	145	ASP	-1	-0.854	-0.925	23.464	10.449	10.449	0.000	0.000	0.000	0.000
56	A	146	PHE	0	-0.045	-0.040	23.654	-0.287	-0.287	0.000	0.000	0.000	0.000
57	A	147	GLU	-1	-0.831	-0.887	18.256	16.296	16.296	0.000	0.000	0.000	0.000
58	A	148	LYS	1	0.869	0.949	22.756	-11.390	-11.390	0.000	0.000	0.000	0.000
59	A	149	ARG	1	0.882	0.942	25.529	-11.339	-11.339	0.000	0.000	0.000	0.000
60	A	150	ILE	0	0.004	-0.003	28.094	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	151	PRO	0	0.049	0.034	31.677	0.030	0.030	0.000	0.000	0.000	0.000
62	A	152	ARG	1	0.939	0.966	34.516	-8.084	-8.084	0.000	0.000	0.000	0.000
63	A	153	GLU	-1	-0.924	-0.965	37.113	7.460	7.460	0.000	0.000	0.000	0.000
64	A	154	GLU	-1	-0.779	-0.899	35.057	8.772	8.772	0.000	0.000	0.000	0.000
65	A	155	MET	0	-0.036	-0.026	34.386	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	156	LEU	0	-0.055	-0.026	37.616	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	157	GLN	0	0.064	0.037	40.915	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	158	MET	0	-0.026	-0.020	34.302	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	159	GLN	0	-0.002	-0.007	40.103	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	160	ASP	-1	-0.897	-0.939	41.826	6.682	6.682	0.000	0.000	0.000	0.000
71	A	161	ILE	0	-0.047	-0.013	41.876	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	162	VAL	0	-0.009	-0.008	40.019	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	163	LEU	0	-0.012	-0.019	43.393	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	164	ASN	0	-0.004	-0.001	46.188	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	165	GLU	-1	-0.888	-0.952	45.980	6.303	6.303	0.000	0.000	0.000	0.000
76	A	166	VAL	0	0.002	-0.002	44.956	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.960	0.980	47.964	-5.921	-5.921	0.000	0.000	0.000	0.000
78	A	168	LYS	1	0.883	0.942	51.141	-6.183	-6.183	0.000	0.000	0.000	0.000
79	A	169	LEU	0	-0.085	-0.021	47.618	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	170	ASP	-1	-0.813	-0.917	51.990	5.686	5.686	0.000	0.000	0.000	0.000
81	A	171	PRO	0	-0.059	-0.031	52.170	0.109	0.109	0.000	0.000	0.000	0.000
82	A	172	GLU	-1	-0.889	-0.944	53.473	5.671	5.671	0.000	0.000	0.000	0.000
83	A	173	TYR	0	-0.136	-0.082	47.312	0.065	0.065	0.000	0.000	0.000	0.000
84	A	174	ILE	0	-0.023	-0.002	46.758	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	175	ALA	0	-0.015	-0.020	43.618	0.135	0.135	0.000	0.000	0.000	0.000
86	A	176	THR	0	-0.001	-0.021	41.582	-0.128	-0.128	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.007	0.025	37.588	0.170	0.170	0.000	0.000	0.000	0.000
88	A	178	CYS	0	-0.038	-0.022	36.662	-0.167	-0.167	0.000	0.000	0.000	0.000
89	A	179	GLY	0	0.085	0.037	33.587	0.099	0.099	0.000	0.000	0.000	0.000
90	A	180	SER	0	-0.010	-0.028	31.996	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	181	PHE	0	0.009	0.020	33.958	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	182	ARG	1	0.837	0.902	36.244	-7.678	-7.678	0.000	0.000	0.000	0.000
93	A	183	ARG	1	0.814	0.894	32.113	-9.337	-9.337	0.000	0.000	0.000	0.000
94	A	184	GLY	0	0.006	-0.002	38.571	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	185	ALA	0	-0.055	-0.017	33.444	0.031	0.031	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.853	-0.944	34.787	8.126	8.126	0.000	0.000	0.000	0.000
97	A	187	SER	0	-0.029	-0.009	30.690	0.182	0.182	0.000	0.000	0.000	0.000
98	A	188	SER	0	-0.030	-0.024	30.765	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	189	GLY	0	-0.022	-0.014	27.180	0.152	0.152	0.000	0.000	0.000	0.000
100	A	190	ASP	-1	-0.928	-0.964	27.880	10.508	10.508	0.000	0.000	0.000	0.000
101	A	191	MET	0	-0.012	0.003	30.185	-0.245	-0.245	0.000	0.000	0.000	0.000
102	A	192	ASP	-1	-0.847	-0.918	32.815	9.126	9.126	0.000	0.000	0.000	0.000
103	A	193	VAL	0	-0.006	-0.014	34.553	-0.234	-0.234	0.000	0.000	0.000	0.000
104	A	194	LEU	0	0.000	-0.004	37.162	0.039	0.039	0.000	0.000	0.000	0.000
105	A	195	LEU	0	-0.005	0.000	40.135	-0.175	-0.175	0.000	0.000	0.000	0.000
106	A	196	THR	0	0.017	0.002	43.087	0.013	0.013	0.000	0.000	0.000	0.000
107	A	197	HIS	0	0.028	-0.004	46.144	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	198	PRO	0	0.000	0.017	49.745	0.059	0.059	0.000	0.000	0.000	0.000
109	A	199	ASN	0	0.007	-0.001	52.350	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	200	PHE	0	-0.066	-0.022	44.206	0.021	0.021	0.000	0.000	0.000	0.000
111	A	201	THR	0	0.070	0.030	49.086	0.098	0.098	0.000	0.000	0.000	0.000
112	A	202	SER	0	-0.066	-0.093	47.070	0.027	0.027	0.000	0.000	0.000	0.000
113	A	203	GLU	-1	-0.966	-0.957	48.083	5.874	5.874	0.000	0.000	0.000	0.000
114	A	204	SER	0	-0.051	-0.026	49.537	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	205	SER	0	-0.023	0.000	48.309	0.093	0.093	0.000	0.000	0.000	0.000
116	A	206	LYN	0	0.011	0.004	44.654	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	207	GLN	0	-0.001	-0.021	45.914	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	208	PRO	0	0.025	0.021	43.395	0.036	0.036	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.976	0.970	44.232	-6.385	-6.385	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.037	0.046	46.495	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	211	LEU	0	0.032	0.040	38.783	0.003	0.003	0.000	0.000	0.000	0.000
122	A	212	HIS	0	-0.032	-0.041	40.017	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	213	ARG	1	0.979	1.016	43.431	-6.072	-6.072	0.000	0.000	0.000	0.000
124	A	214	VAL	0	0.006	0.003	42.598	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	215	VAL	0	-0.037	-0.023	39.204	0.056	0.056	0.000	0.000	0.000	0.000
126	A	216	GLU	-1	-0.927	-0.976	41.757	6.848	6.848	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.034	-0.011	44.097	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	218	LEU	0	0.030	-0.006	40.850	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	219	GLN	0	-0.009	0.009	38.683	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	220	LYS	1	0.909	0.972	42.142	-6.171	-6.171	0.000	0.000	0.000	0.000
131	A	221	VAL	0	-0.091	-0.041	43.958	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	222	ARG	1	0.939	0.963	41.989	-6.844	-6.844	0.000	0.000	0.000	0.000
133	A	223	PHE	0	0.052	0.050	37.975	0.138	0.138	0.000	0.000	0.000	0.000
134	A	224	ILE	0	-0.052	-0.036	36.569	0.256	0.256	0.000	0.000	0.000	0.000
135	A	225	THR	0	0.011	-0.029	34.056	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	226	ASP	-1	-0.825	-0.879	32.321	9.227	9.227	0.000	0.000	0.000	0.000
137	A	227	THR	0	-0.050	-0.026	33.718	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	228	LEU	0	-0.031	-0.013	27.241	0.079	0.079	0.000	0.000	0.000	0.000
139	A	229	SER	0	-0.038	-0.043	30.331	0.097	0.097	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.961	0.979	32.295	-8.117	-8.117	0.000	0.000	0.000	0.000
141	A	231	GLY	0	0.017	0.022	35.558	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	232	GLU	-1	-0.928	-0.985	37.294	7.264	7.264	0.000	0.000	0.000	0.000
143	A	233	THR	0	0.039	0.024	38.764	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	234	LYS	1	0.953	0.995	30.222	-9.790	-9.790	0.000	0.000	0.000	0.000
145	A	235	PHE	0	0.011	0.004	35.411	0.044	0.044	0.000	0.000	0.000	0.000
146	A	236	MET	0	-0.023	0.002	27.439	0.121	0.121	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.015	-0.006	32.010	0.000	0.000	0.000	0.000	0.000	0.000
148	A	238	VAL	0	-0.009	0.006	30.097	0.318	0.318	0.000	0.000	0.000	0.000
149	A	239	CYS	0	-0.003	0.016	32.539	-0.226	-0.226	0.000	0.000	0.000	0.000
150	A	240	GLN	0	-0.014	-0.025	34.054	0.241	0.241	0.000	0.000	0.000	0.000
151	A	241	LEU	0	-0.022	0.012	36.360	-0.219	-0.219	0.000	0.000	0.000	0.000
152	A	242	PRO	0	0.005	0.008	39.001	0.107	0.107	0.000	0.000	0.000	0.000
153	A	243	SER	0	0.012	-0.021	40.432	0.074	0.074	0.000	0.000	0.000	0.000
154	A	244	GLU	-1	-0.913	-0.953	42.168	7.115	7.115	0.000	0.000	0.000	0.000
155	A	245	ASN	0	-0.130	-0.044	44.052	-0.172	-0.172	0.000	0.000	0.000	0.000
156	A	246	ASP	-1	-0.885	-0.941	41.573	7.038	7.038	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.968	-0.969	37.454	7.757	7.757	0.000	0.000	0.000	0.000
158	A	248	ASN	0	-0.098	-0.079	34.264	0.018	0.018	0.000	0.000	0.000	0.000
159	A	249	GLU	-1	-0.875	-0.935	35.360	8.284	8.284	0.000	0.000	0.000	0.000
160	A	250	TYR	0	-0.034	0.001	35.118	0.170	0.170	0.000	0.000	0.000	0.000
161	A	251	PRO	0	-0.001	0.002	29.907	0.108	0.108	0.000	0.000	0.000	0.000
162	A	252	HIS	1	0.864	0.938	30.160	-9.549	-9.549	0.000	0.000	0.000	0.000
163	A	253	ARG	1	0.869	0.924	29.451	-9.469	-9.469	0.000	0.000	0.000	0.000
164	A	254	ARG	1	0.836	0.910	26.502	-10.776	-10.776	0.000	0.000	0.000	0.000
165	A	255	ILE	0	0.026	0.005	29.912	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	256	ASP	-1	-0.828	-0.899	30.507	10.141	10.141	0.000	0.000	0.000	0.000
167	A	257	ILE	0	-0.003	-0.002	33.676	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.892	0.942	31.121	-9.173	-9.173	0.000	0.000	0.000	0.000
169	A	259	LEU	0	-0.018	-0.008	38.031	-0.117	-0.117	0.000	0.000	0.000	0.000
170	A	260	GLN	0	-0.042	-0.034	40.040	0.228	0.228	0.000	0.000	0.000	0.000
171	A	261	PRO	0	0.023	0.023	42.720	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	262	LYS	1	1.015	0.999	46.121	-6.070	-6.070	0.000	0.000	0.000	0.000
173	A	263	ASP	-1	-0.804	-0.861	48.610	6.513	6.513	0.000	0.000	0.000	0.000
174	A	264	GLN	0	0.042	0.012	43.703	0.163	0.163	0.000	0.000	0.000	0.000
175	A	265	TYR	0	-0.059	-0.013	43.295	0.183	0.183	0.000	0.000	0.000	0.000
176	A	266	TYR	0	0.052	0.017	43.319	0.158	0.158	0.000	0.000	0.000	0.000
177	A	267	CYS	0	0.004	0.040	42.327	0.078	0.078	0.000	0.000	0.000	0.000
178	A	268	GLY	0	0.055	0.026	39.582	0.223	0.223	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.037	-0.021	38.907	0.241	0.241	0.000	0.000	0.000	0.000
180	A	270	LEU	0	-0.002	0.024	39.627	0.172	0.172	0.000	0.000	0.000	0.000
181	A	271	TYR	0	-0.023	-0.018	31.806	0.220	0.220	0.000	0.000	0.000	0.000
182	A	272	PHE	0	0.038	0.004	32.969	0.289	0.289	0.000	0.000	0.000	0.000
183	A	273	THR	0	-0.010	0.004	35.100	0.083	0.083	0.000	0.000	0.000	0.000
184	A	274	GLY	0	-0.042	0.029	34.213	0.199	0.199	0.000	0.000	0.000	0.000
185	A	275	SER	0	-0.039	-0.075	32.113	-0.288	-0.288	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.866	-0.943	28.916	10.459	10.459	0.000	0.000	0.000	0.000
187	A	277	ILE	0	-0.010	-0.003	29.800	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	278	PHE	0	0.042	0.019	33.133	-0.260	-0.260	0.000	0.000	0.000	0.000
189	A	279	ASN	0	0.014	-0.001	33.903	-0.406	-0.406	0.000	0.000	0.000	0.000
190	A	280	LYS	1	0.901	0.950	29.720	-10.429	-10.429	0.000	0.000	0.000	0.000
191	A	281	ASN	0	0.046	0.009	35.467	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	282	MET	0	-0.030	0.007	38.279	-0.165	-0.165	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.888	0.957	35.829	-8.712	-8.712	0.000	0.000	0.000	0.000
194	A	284	ALA	0	0.018	0.013	38.636	-0.127	-0.127	0.000	0.000	0.000	0.000
195	A	285	HIS	0	0.044	0.025	40.483	-0.200	-0.200	0.000	0.000	0.000	0.000
196	A	286	ALA	0	-0.005	-0.014	43.322	-0.178	-0.178	0.000	0.000	0.000	0.000
197	A	287	LEU	0	-0.019	-0.003	40.285	-0.139	-0.139	0.000	0.000	0.000	0.000
198	A	288	GLU	-1	-0.959	-0.970	44.235	7.085	7.085	0.000	0.000	0.000	0.000
199	A	289	LYS	1	0.816	0.922	46.664	-6.469	-6.469	0.000	0.000	0.000	0.000
200	A	290	GLY	0	-0.004	0.013	48.074	-0.145	-0.145	0.000	0.000	0.000	0.000
201	A	291	PHE	0	-0.016	-0.021	47.128	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	292	THR	0	-0.030	-0.004	41.820	0.220	0.220	0.000	0.000	0.000	0.000
203	A	293	ILE	0	0.051	0.013	40.862	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	294	ASN	0	-0.044	-0.018	38.467	0.197	0.197	0.000	0.000	0.000	0.000
205	A	295	GLU	-1	-0.939	-0.993	35.209	8.763	8.763	0.000	0.000	0.000	0.000
206	A	296	TYR	0	-0.027	-0.010	36.833	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	297	THR	0	0.002	-0.020	41.962	-0.212	-0.212	0.000	0.000	0.000	0.000
208	A	298	ILE	0	0.048	0.019	43.600	0.192	0.192	0.000	0.000	0.000	0.000
209	A	299	ARG	1	0.919	0.978	42.576	-7.252	-7.252	0.000	0.000	0.000	0.000
210	A	300	PRO	0	0.056	0.041	47.707	0.105	0.105	0.000	0.000	0.000	0.000
211	A	301	LEU	0	0.011	-0.019	44.561	0.093	0.093	0.000	0.000	0.000	0.000
212	A	302	GLY	0	0.035	0.034	49.002	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	303	VAL	0	0.027	0.014	50.118	0.116	0.116	0.000	0.000	0.000	0.000
214	A	304	THR	0	-0.025	-0.020	50.743	0.091	0.091	0.000	0.000	0.000	0.000
215	A	305	GLY	0	-0.006	0.002	46.936	0.092	0.092	0.000	0.000	0.000	0.000
216	A	306	VAL	0	-0.068	-0.036	45.938	0.176	0.176	0.000	0.000	0.000	0.000
217	A	307	ALA	0	-0.048	-0.027	45.600	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	308	GLY	0	0.002	0.007	47.648	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	309	GLU	-1	-0.891	-0.967	49.266	6.338	6.338	0.000	0.000	0.000	0.000
220	A	310	PRO	0	-0.072	-0.053	47.643	0.026	0.026	0.000	0.000	0.000	0.000
221	A	311	LEU	0	-0.019	0.006	49.614	-0.129	-0.129	0.000	0.000	0.000	0.000
222	A	312	PRO	0	0.012	0.003	50.528	0.107	0.107	0.000	0.000	0.000	0.000
223	A	313	VAL	0	-0.008	0.009	47.399	0.034	0.034	0.000	0.000	0.000	0.000
224	A	314	ASP	-1	-0.919	-0.946	50.585	5.933	5.933	0.000	0.000	0.000	0.000
225	A	315	SER	0	-0.050	-0.047	49.325	0.006	0.006	0.000	0.000	0.000	0.000
226	A	316	GLU	-1	-0.670	-0.830	42.775	7.381	7.381	0.000	0.000	0.000	0.000
227	A	317	GLN	0	0.007	-0.005	47.114	0.182	0.182	0.000	0.000	0.000	0.000
228	A	318	ASP	-1	-0.738	-0.855	50.026	6.023	6.023	0.000	0.000	0.000	0.000
229	A	319	ILE	0	-0.037	-0.016	44.481	0.016	0.016	0.000	0.000	0.000	0.000
230	A	320	PHE	0	-0.062	-0.055	43.594	0.083	0.083	0.000	0.000	0.000	0.000
231	A	321	ASP	-1	-0.870	-0.933	48.384	5.969	5.969	0.000	0.000	0.000	0.000
232	A	322	TYR	0	-0.067	-0.045	49.663	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	323	ILE	0	-0.061	-0.021	45.371	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	324	GLN	0	-0.028	-0.022	49.384	0.048	0.048	0.000	0.000	0.000	0.000
235	A	325	TRP	0	-0.006	0.007	41.847	0.099	0.099	0.000	0.000	0.000	0.000
236	A	326	ARG	1	0.960	0.982	48.536	-6.496	-6.496	0.000	0.000	0.000	0.000
237	A	327	TYR	0	0.020	-0.001	46.112	0.159	0.159	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.890	0.979	41.096	-7.537	-7.537	0.000	0.000	0.000	0.000
239	A	329	GLU	-1	-0.839	-0.922	44.541	6.704	6.704	0.000	0.000	0.000	0.000
240	A	330	PRO	0	0.039	0.012	40.810	0.165	0.165	0.000	0.000	0.000	0.000
241	A	331	LYS	1	0.902	0.937	40.007	-6.788	-6.788	0.000	0.000	0.000	0.000
242	A	332	ASP	-1	-0.896	-0.920	40.461	7.338	7.338	0.000	0.000	0.000	0.000
243	A	333	ARG	1	0.712	0.840	38.607	-7.512	-7.512	0.000	0.000	0.000	0.000
244	A	334	SER	0	0.009	0.006	35.129	0.207	0.207	0.000	0.000	0.000	0.000
245	A	335	GLU	-1	-0.921	-0.946	34.495	9.300	9.300	0.000	0.000	0.000	0.000

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