FMO DATABASE

FMODB ID: L7L19

Calculation Name: 2BA0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BA0

Chain ID: A

ChEMBL ID:

UniProt ID: O29757

Base Structure: X-ray

Registration Date: 2023-09-26

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2377721.708293
FMO2-HF: Nuclear repulsion	2293987.55035
FMO2-HF: Total energy	-83734.157943
FMO2-MP2: Total energy	-83981.500572

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
22.391	31.633	14.105	-9.802	-13.545	-0.09

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.955

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	4	ILE	0	0.008	0.004	3.611	-7.424	-4.371	-0.009	-1.593	-1.451	0.005
4	A	5	VAL	0	-0.029	-0.009	6.152	1.999	1.999	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.007	-0.019	8.603	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.039	-0.023	12.124	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.036	0.016	14.697	0.769	0.769	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.846	-0.909	11.425	-21.629	-21.629	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.062	-0.040	13.118	-0.684	-0.684	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.056	-0.020	8.715	-1.219	-1.219	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.035	0.000	10.992	-0.295	-0.295	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.029	0.012	13.419	1.116	1.116	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.000	0.002	15.102	0.379	0.379	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.058	0.011	15.976	-1.045	-1.045	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.916	0.962	17.390	13.612	13.612	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.032	0.032	12.594	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.028	-0.004	12.540	-1.752	-1.752	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.056	0.033	11.808	0.915	0.915	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.044	-0.040	10.466	0.271	0.271	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.024	0.004	10.804	-1.731	-1.731	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.023	-0.007	10.846	0.074	0.074	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.030	-0.014	13.492	0.528	0.528	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.009	0.003	16.748	-0.502	-0.502	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.884	-0.943	19.107	-12.519	-12.519	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.034	0.017	21.640	-0.223	-0.223	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.038	-0.020	21.915	0.066	0.066	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.954	0.990	18.160	13.409	13.409	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.009	-0.001	13.024	0.243	0.243	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.052	0.022	14.409	-0.623	-0.623	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.060	0.037	10.909	-0.474	-0.474	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.873	0.930	12.769	20.160	20.160	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.039	-0.017	11.346	1.211	1.211	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.026	0.023	10.473	-1.111	-1.111	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.010	-0.013	7.780	0.336	0.336	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.024	-0.005	2.355	-2.461	-0.743	1.472	-0.692	-2.498	0.001
36	A	37	PHE	0	0.016	0.012	3.544	-1.475	-0.690	0.018	-0.182	-0.621	-0.001
37	A	38	ASP	-1	-0.848	-0.934	1.873	-113.507	-110.898	11.957	-6.991	-7.575	-0.095
38	A	39	GLN	0	0.025	0.019	3.581	10.167	10.309	0.009	-0.012	-0.140	-0.001
39	A	40	THR	0	-0.032	-0.026	5.600	-1.082	-1.082	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.906	-0.950	7.886	-18.519	-18.519	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.034	-0.009	10.695	1.544	1.544	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.044	-0.021	5.366	6.224	6.224	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.003	0.006	8.395	-2.641	-2.641	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.859	0.916	6.678	33.400	33.400	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.042	0.022	6.404	-3.504	-3.504	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.038	-0.011	2.953	1.586	2.521	0.658	-0.332	-1.260	0.001
47	A	48	PRO	0	0.026	0.017	7.004	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.019	0.008	7.800	-1.088	-1.088	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.951	0.964	11.060	18.628	18.628	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.024	0.021	14.702	-0.399	-0.399	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.949	0.970	17.675	13.024	13.024	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.005	-0.039	16.750	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.002	0.000	16.480	0.583	0.583	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.007	0.015	17.024	-1.023	-1.023	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.049	-0.023	15.149	-0.273	-0.273	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.035	-0.008	17.316	0.325	0.325	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.000	0.009	17.222	-0.805	-0.805	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.798	-0.853	15.925	-18.891	-18.891	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.004	-0.007	18.315	0.925	0.925	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.014	-0.013	19.826	-0.625	-0.625	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.025	-0.003	22.438	0.528	0.528	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.030	0.005	25.400	-0.261	-0.261	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.015	-0.005	28.145	0.187	0.187	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.013	-0.008	31.698	-0.130	-0.130	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.915	0.952	33.385	9.491	9.491	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.926	-0.970	35.771	-7.903	-7.903	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.005	0.002	37.768	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.021	0.018	39.741	0.144	0.144	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.007	-0.004	41.543	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.021	-0.004	38.329	0.109	0.109	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.001	-0.011	36.849	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	73	TRP	0	-0.007	-0.001	34.947	0.106	0.106	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.032	0.036	33.810	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.028	-0.018	29.330	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.864	-0.933	29.572	-10.764	-10.764	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.021	-0.005	23.253	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.030	0.011	22.808	-0.449	-0.449	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.018	-0.010	22.639	-0.716	-0.716	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.049	-0.025	22.905	0.426	0.426	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.009	0.003	21.476	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.023	0.010	25.950	0.144	0.144	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.010	-0.005	27.027	-0.291	-0.291	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.013	0.003	28.911	0.333	0.333	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.009	0.010	30.703	-0.315	-0.315	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.023	0.020	31.805	0.329	0.329	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.076	0.020	34.894	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.028	-0.011	34.693	0.061	0.061	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.859	-0.906	30.700	-10.023	-10.023	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.052	0.027	32.668	-0.355	-0.355	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.002	-0.006	33.861	0.263	0.263	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.800	-0.853	36.600	-8.207	-8.207	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.036	-0.009	38.341	0.201	0.201	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.952	0.984	40.735	6.762	6.762	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.045	0.007	43.243	0.093	0.093	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.001	0.001	45.619	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.822	0.919	43.337	7.303	7.303	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.924	0.960	45.539	6.290	6.290	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.087	0.023	41.278	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.031	0.014	41.533	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.842	-0.911	43.615	-6.585	-6.585	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.109	-0.048	38.324	0.022	0.022	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.037	-0.018	34.888	-0.202	-0.202	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.813	-0.901	38.743	-7.354	-7.354	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.036	-0.035	38.287	-0.253	-0.253	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.037	-0.010	36.790	0.151	0.151	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.853	-0.905	35.824	-8.430	-8.430	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.013	-0.016	30.946	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.006	-0.003	29.516	0.195	0.195	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.025	-0.003	25.171	-0.424	-0.424	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.016	-0.012	25.738	0.314	0.314	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.854	0.897	20.888	13.262	13.262	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.033	-0.007	20.649	0.659	0.659	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.002	0.011	22.146	-0.452	-0.452	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.012	-0.012	23.960	-0.509	-0.509	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.001	0.013	20.168	0.182	0.182	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.810	-0.888	24.227	-10.834	-10.834	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.080	0.018	26.105	-0.284	-0.284	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.903	0.967	27.317	9.213	9.213	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.026	-0.009	23.724	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.859	0.935	26.693	10.117	10.117	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.008	-0.001	23.953	-0.365	-0.365	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.039	-0.019	26.452	0.557	0.557	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.006	-0.010	25.216	-0.461	-0.461	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.016	-0.036	26.045	0.451	0.451	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.026	-0.003	27.531	-0.431	-0.431	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.797	0.916	29.681	9.402	9.402	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.815	-0.928	24.520	-13.047	-13.047	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.968	0.988	24.989	11.833	11.833	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.050	-0.017	22.473	0.243	0.243	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.006	0.035	25.626	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.899	0.965	26.952	11.070	11.070	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.029	0.025	30.367	-0.280	-0.280	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.064	-0.047	28.335	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.807	0.868	32.780	8.460	8.460	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.013	0.010	33.657	0.192	0.192	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.010	0.012	32.291	-0.288	-0.288	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.858	0.908	30.954	9.381	9.381	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.001	-0.009	27.205	-0.310	-0.310	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.006	0.005	24.654	0.207	0.207	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.002	0.006	24.213	-0.367	-0.367	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.019	0.023	18.564	0.121	0.121	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.028	-0.033	18.558	-1.007	-1.007	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.111	0.041	17.209	-0.643	-0.643	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.050	-0.007	14.273	-1.210	-1.210	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.826	0.914	13.617	16.578	16.578	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.057	0.036	14.042	0.195	0.195	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.015	-0.019	9.582	0.175	0.175	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.772	0.890	11.372	17.556	17.556	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.050	0.023	13.062	0.535	0.535	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.015	0.004	12.718	0.783	0.783	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.067	0.031	11.794	0.613	0.613	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.002	0.992	8.159	26.438	26.438	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.983	0.990	9.713	25.801	25.801	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.042	0.023	11.533	1.665	1.665	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.068	-0.056	13.240	1.267	1.267	0.000	0.000	0.000	0.000
156	A	157	MET	0	0.034	0.050	15.170	1.215	1.215	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.039	0.023	16.355	0.960	0.960	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.863	0.945	15.651	18.118	18.118	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.029	0.058	19.708	0.711	0.711	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.042	0.003	20.775	0.612	0.612	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.840	0.932	20.468	14.324	14.324	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.030	-0.050	23.499	0.528	0.528	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.799	-0.880	25.354	-10.495	-10.495	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.023	-0.001	26.668	0.403	0.403	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.910	-0.944	28.430	-9.455	-9.455	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.030	-0.002	26.501	0.306	0.306	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.050	-0.023	26.699	-0.321	-0.321	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.039	0.002	21.941	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.045	-0.031	21.794	-0.457	-0.457	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.019	0.004	17.059	0.301	0.301	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.020	0.030	18.805	-0.466	-0.466	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.031	-0.032	13.999	-1.567	-1.567	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.016	-0.029	17.270	-0.892	-0.892	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.023	0.005	19.329	0.234	0.234	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.063	-0.002	20.211	0.494	0.494	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.022	-0.025	19.954	-0.423	-0.423	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.003	0.009	23.475	0.334	0.334	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.004	-0.014	25.456	-0.360	-0.360	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.006	-0.019	27.822	0.547	0.547	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.066	0.027	30.432	-0.258	-0.258	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.775	-0.880	33.095	-8.193	-8.193	0.000	0.000	0.000	0.000
182	A	183	ARG	1	1.001	1.004	34.242	7.443	7.443	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.910	0.941	34.991	7.835	7.835	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.905	0.949	31.452	9.154	9.154	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.044	-0.029	30.224	-0.349	-0.349	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.029	0.021	30.084	-0.185	-0.185	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.002	0.004	28.696	-0.242	-0.242	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.003	0.000	26.084	-0.388	-0.388	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.846	-0.908	25.762	-10.351	-10.351	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.807	-0.883	26.285	-10.028	-10.028	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.026	0.012	24.044	-0.267	-0.267	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.040	-0.024	21.306	-0.716	-0.716	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.039	0.012	21.813	-0.612	-0.612	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.011	0.021	23.411	-0.306	-0.306	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.011	-0.004	17.526	-0.577	-0.577	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.864	-0.931	18.517	-15.022	-15.022	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.010	-0.014	19.743	-0.391	-0.391	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.876	-0.912	18.563	-14.086	-14.086	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.014	0.006	18.442	-0.988	-0.988	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.009	0.003	17.256	-1.270	-1.270	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.060	-0.038	13.428	0.165	0.165	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.806	-0.885	14.517	-16.103	-16.103	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.050	0.026	16.074	-0.740	-0.740	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.021	-0.011	16.614	0.576	0.576	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.006	-0.039	15.826	0.300	0.300	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.863	-0.932	18.490	-13.937	-13.937	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.794	0.872	20.600	14.421	14.421	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.001	-0.001	20.170	0.504	0.504	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.043	0.022	23.040	0.453	0.453	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.888	-0.926	24.901	-10.097	-10.097	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.012	0.000	26.054	0.427	0.427	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.015	-0.011	24.574	0.436	0.436	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.863	0.936	28.510	10.682	10.682	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.959	0.970	30.763	9.252	9.252	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.756	0.839	31.031	9.368	9.368	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.762	0.860	29.942	10.277	10.277	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.082	-0.014	34.190	0.228	0.228	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.910	-0.934	36.999	-7.751	-7.751	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)