FMO DATABASE

FMODB ID: QY9JY

Calculation Name: 5DUD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: B

ChEMBL ID:

UniProt ID: P0AAV4

Base Structure: X-ray

Registration Date: 2023-09-20

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301469.219038
FMO2-HF: Nuclear repulsion	2220926.620857
FMO2-HF: Total energy	-80542.598181
FMO2-MP2: Total energy	-80781.150064

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(B:3:ARG)

Summations of interaction energy for fragment #1(B:3: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.
-249.98	-244.7	35.071	-20.623	-19.724	-0.239

Interaction energy analysis for fragmet #1(B:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.878

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	B	5	ARG	1	0.925	0.956	2.048	16.974	19.774	6.385	-4.061	-5.124	-0.050
4	B	6	CYS	0	0.016	0.007	4.724	2.386	2.462	-0.001	-0.009	-0.065	0.000
5	B	7	TYR	0	-0.020	0.012	7.240	1.979	1.979	0.000	0.000	0.000	0.000
6	B	8	LEU	0	0.014	0.011	10.669	0.410	0.410	0.000	0.000	0.000	0.000
7	B	9	ILE	0	-0.041	-0.010	14.044	0.379	0.379	0.000	0.000	0.000	0.000
8	B	10	GLY	0	-0.008	-0.008	16.616	0.691	0.691	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.918	-0.970	18.375	-14.091	-14.091	0.000	0.000	0.000	0.000
10	B	12	THR	0	0.001	-0.009	20.089	0.303	0.303	0.000	0.000	0.000	0.000
11	B	13	ALA	0	0.008	0.006	16.747	0.093	0.093	0.000	0.000	0.000	0.000
12	B	14	VAL	0	-0.021	0.003	10.437	-0.148	-0.148	0.000	0.000	0.000	0.000
13	B	15	VAL	0	-0.003	-0.009	11.347	0.420	0.420	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.001	0.019	5.570	-1.853	-1.853	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-0.900	-0.973	7.014	-28.867	-28.867	0.000	0.000	0.000	0.000
16	B	18	LEU	0	-0.020	-0.029	3.874	-6.314	-5.999	0.001	-0.101	-0.215	0.000
17	B	19	GLU	-1	-0.910	-0.941	1.834	-52.133	-54.723	15.299	-6.963	-5.745	-0.058
18	B	20	PRO	0	0.000	-0.004	4.198	2.314	2.414	0.000	-0.031	-0.069	0.000
19	B	21	PRO	0	-0.029	-0.014	6.214	1.730	1.730	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.034	0.027	7.539	-1.188	-1.188	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.005	-0.004	8.142	0.543	0.543	0.000	0.000	0.000	0.000
22	B	24	LEU	0	0.060	0.040	10.825	-0.652	-0.652	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.013	-0.009	11.310	0.062	0.062	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.007	-0.024	7.838	-1.412	-1.412	0.000	0.000	0.000	0.000
25	B	27	GLN	0	0.031	0.001	9.821	-1.958	-1.958	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.814	0.904	12.749	16.726	16.726	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.838	0.916	9.909	25.656	25.656	0.000	0.000	0.000	0.000
28	B	30	ILE	0	0.008	0.015	10.015	0.121	0.121	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.017	-0.012	13.319	0.668	0.668	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.803	0.947	14.497	17.543	17.543	0.000	0.000	0.000	0.000
31	B	33	LEU	0	-0.003	-0.012	10.095	0.420	0.420	0.000	0.000	0.000	0.000
32	B	34	ALA	0	0.010	-0.010	14.094	0.421	0.421	0.000	0.000	0.000	0.000
33	B	35	GLN	0	-0.054	-0.033	17.012	0.508	0.508	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.950	0.989	14.433	19.173	19.173	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.033	-0.031	13.382	0.342	0.342	0.000	0.000	0.000	0.000
36	B	38	VAL	0	0.024	0.009	17.380	0.337	0.337	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.909	-0.928	20.851	-12.928	-12.928	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.078	-0.012	16.542	0.291	0.291	0.000	0.000	0.000	0.000
39	B	41	PRO	0	0.020	-0.007	22.386	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.030	-0.048	18.793	-0.320	-0.320	0.000	0.000	0.000	0.000
41	B	43	VAL	0	0.008	0.020	17.417	-0.329	-0.329	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.070	-0.021	20.418	0.481	0.481	0.000	0.000	0.000	0.000
43	B	45	GLU	-1	-0.881	-0.947	20.953	-12.299	-12.299	0.000	0.000	0.000	0.000
44	B	46	ALA	0	0.001	-0.012	17.000	-0.866	-0.866	0.000	0.000	0.000	0.000
45	B	47	ILE	0	-0.004	0.005	17.880	0.484	0.484	0.000	0.000	0.000	0.000
46	B	48	PRO	0	-0.008	-0.002	15.610	-1.040	-1.040	0.000	0.000	0.000	0.000
47	B	49	GLY	0	0.043	0.021	14.479	1.202	1.202	0.000	0.000	0.000	0.000
48	B	50	MET	0	-0.049	-0.017	12.404	0.398	0.398	0.000	0.000	0.000	0.000
49	B	51	ASN	0	0.019	-0.007	6.661	0.443	0.443	0.000	0.000	0.000	0.000
50	B	52	ASN	0	0.010	0.007	8.376	-1.704	-1.704	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.010	0.011	10.815	1.975	1.975	0.000	0.000	0.000	0.000
52	B	54	THR	0	-0.003	0.009	12.350	-1.576	-1.576	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.011	-0.002	13.034	1.126	1.126	0.000	0.000	0.000	0.000
54	B	56	ILE	0	0.009	0.007	15.718	-0.274	-0.274	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.008	-0.019	15.720	0.085	0.085	0.000	0.000	0.000	0.000
56	B	58	ARG	1	0.912	0.956	19.802	12.655	12.655	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.069	-0.043	21.854	0.612	0.612	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.044	0.025	19.671	-0.531	-0.531	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.860	-0.922	20.045	-13.064	-13.064	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.040	-0.025	21.149	-0.079	-0.079	0.000	0.000	0.000	0.000
61	B	63	LEU	0	-0.038	-0.030	17.065	-0.604	-0.604	0.000	0.000	0.000	0.000
62	B	64	ALA	0	0.035	0.034	15.749	-1.219	-1.219	0.000	0.000	0.000	0.000
63	B	65	LEU	0	0.015	-0.001	14.321	-1.247	-1.247	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.789	-0.880	12.698	-21.930	-21.930	0.000	0.000	0.000	0.000
65	B	67	ALA	0	0.018	0.014	11.878	-1.852	-1.852	0.000	0.000	0.000	0.000
66	B	68	ILE	0	-0.028	-0.022	7.989	-2.273	-2.273	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.956	-0.977	7.354	-28.042	-28.042	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.732	0.861	8.671	18.086	18.086	0.000	0.000	0.000	0.000
69	B	71	LEU	0	0.006	0.000	8.282	-0.643	-0.643	0.000	0.000	0.000	0.000
70	B	72	GLN	0	0.041	0.002	2.324	-16.892	-15.088	1.790	-1.613	-1.980	-0.023
71	B	73	ARG	1	0.932	0.983	4.358	22.324	22.417	-0.001	-0.013	-0.078	0.000
72	B	74	TRP	0	0.018	-0.010	6.733	0.716	0.716	0.000	0.000	0.000	0.000
73	B	75	TRP	0	-0.022	-0.008	3.411	6.290	6.727	0.015	-0.100	-0.352	0.001
74	B	76	GLU	-1	-0.847	-0.923	1.859	-116.140	-113.895	11.583	-7.732	-6.096	-0.109
75	B	77	GLU	-1	-0.984	-0.982	5.446	-21.422	-21.422	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.033	-0.010	8.573	2.261	2.261	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.734	-0.852	10.364	-19.652	-19.652	0.000	0.000	0.000	0.000
78	B	80	ALA	0	-0.064	-0.085	14.065	1.001	1.001	0.000	0.000	0.000	0.000
79	B	81	LEU	0	-0.003	0.001	14.304	0.263	0.263	0.000	0.000	0.000	0.000
80	B	82	GLU	-1	-0.850	-0.923	17.406	-15.200	-15.200	0.000	0.000	0.000	0.000
81	B	83	PRO	0	0.027	0.035	18.685	0.335	0.335	0.000	0.000	0.000	0.000
82	B	84	GLU	-1	-0.817	-0.893	20.829	-13.768	-13.768	0.000	0.000	0.000	0.000
83	B	85	SER	0	-0.042	-0.043	22.657	0.225	0.225	0.000	0.000	0.000	0.000
84	B	86	ARG	1	0.765	0.864	24.072	12.858	12.858	0.000	0.000	0.000	0.000
85	B	87	PHE	0	0.021	0.011	27.117	-0.324	-0.324	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.001	0.008	29.312	0.323	0.323	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.803	-0.889	31.141	-9.172	-9.172	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.026	-0.017	30.257	0.200	0.200	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.012	-0.006	34.516	0.024	0.024	0.000	0.000	0.000	0.000
90	B	92	VAL	0	-0.016	0.001	34.261	0.045	0.045	0.000	0.000	0.000	0.000
91	B	93	VAL	0	-0.009	-0.014	37.649	0.143	0.143	0.000	0.000	0.000	0.000
92	B	94	TYR	0	-0.023	-0.043	33.620	0.094	0.094	0.000	0.000	0.000	0.000
93	B	95	GLY	0	0.013	-0.004	39.903	0.187	0.187	0.000	0.000	0.000	0.000
94	B	96	GLY	0	-0.023	-0.009	42.044	0.016	0.016	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.008	-0.013	44.357	-0.022	-0.022	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.025	0.004	41.190	-0.077	-0.077	0.000	0.000	0.000	0.000
97	B	99	GLY	0	0.003	0.007	38.981	-0.202	-0.202	0.000	0.000	0.000	0.000
98	B	100	PRO	0	-0.011	-0.003	39.687	0.096	0.096	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.800	-0.887	37.017	-7.589	-7.589	0.000	0.000	0.000	0.000
100	B	102	LEU	0	-0.012	0.005	37.665	-0.129	-0.129	0.000	0.000	0.000	0.000
101	B	103	ALA	0	0.037	0.020	38.941	-0.051	-0.051	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.027	-0.018	37.700	0.033	0.033	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.007	-0.009	33.643	-0.094	-0.094	0.000	0.000	0.000	0.000
104	B	106	ALA	0	0.001	-0.002	35.683	-0.125	-0.125	0.000	0.000	0.000	0.000
105	B	107	ALA	0	-0.032	-0.009	38.185	0.037	0.037	0.000	0.000	0.000	0.000
106	B	108	HIS	0	-0.085	-0.050	34.259	0.172	0.172	0.000	0.000	0.000	0.000
107	B	109	CYS	0	-0.020	0.008	32.952	-0.126	-0.126	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.010	0.026	34.563	-0.035	-0.035	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.014	-0.015	34.574	0.047	0.047	0.000	0.000	0.000	0.000
110	B	112	SER	0	0.023	0.008	38.458	-0.024	-0.024	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.847	-0.946	39.283	-6.957	-6.957	0.000	0.000	0.000	0.000
112	B	114	LYS	1	0.915	0.945	39.406	6.425	6.425	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.017	0.022	37.606	-0.164	-0.164	0.000	0.000	0.000	0.000
114	B	116	VAL	0	-0.003	0.003	35.025	-0.195	-0.195	0.000	0.000	0.000	0.000
115	B	117	VAL	0	-0.034	-0.018	34.512	-0.183	-0.183	0.000	0.000	0.000	0.000
116	B	118	GLU	-1	-0.916	-0.943	35.929	-7.462	-7.462	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.012	0.004	30.546	-0.134	-0.134	0.000	0.000	0.000	0.000
118	B	120	HIS	0	0.005	0.018	29.728	-0.076	-0.076	0.000	0.000	0.000	0.000
119	B	121	SER	0	0.007	-0.021	30.726	-0.207	-0.207	0.000	0.000	0.000	0.000
120	B	122	SER	0	-0.075	-0.039	31.838	-0.046	-0.046	0.000	0.000	0.000	0.000
121	B	123	VAL	0	-0.046	-0.003	25.279	-0.124	-0.124	0.000	0.000	0.000	0.000
122	B	124	GLU	-1	-0.936	-0.953	26.592	-10.394	-10.394	0.000	0.000	0.000	0.000
123	B	125	TYR	0	-0.062	-0.039	23.955	-0.464	-0.464	0.000	0.000	0.000	0.000
124	B	126	VAL	0	0.059	0.035	19.491	0.080	0.080	0.000	0.000	0.000	0.000
125	B	127	VAL	0	-0.032	-0.017	21.518	-0.124	-0.124	0.000	0.000	0.000	0.000
126	B	128	TRP	0	0.010	0.011	12.484	-0.713	-0.713	0.000	0.000	0.000	0.000
127	B	129	PHE	0	0.034	0.005	16.969	-0.760	-0.760	0.000	0.000	0.000	0.000
128	B	130	LEU	0	0.018	0.011	19.464	0.583	0.583	0.000	0.000	0.000	0.000
129	B	131	GLY	0	0.056	0.022	22.073	-0.512	-0.512	0.000	0.000	0.000	0.000
130	B	132	PHE	0	-0.041	0.003	23.496	0.473	0.473	0.000	0.000	0.000	0.000
131	B	133	GLN	0	0.000	0.010	25.814	0.619	0.619	0.000	0.000	0.000	0.000
132	B	134	PRO	0	0.027	-0.001	27.897	-0.331	-0.331	0.000	0.000	0.000	0.000
133	B	135	GLY	0	0.061	0.029	28.131	0.305	0.305	0.000	0.000	0.000	0.000
134	B	136	PHE	0	-0.039	-0.011	24.341	0.293	0.293	0.000	0.000	0.000	0.000
135	B	137	PRO	0	-0.009	-0.001	24.083	-0.492	-0.492	0.000	0.000	0.000	0.000
136	B	138	TYR	0	-0.015	-0.003	19.792	0.363	0.363	0.000	0.000	0.000	0.000
137	B	139	LEU	0	-0.029	-0.013	20.372	-0.548	-0.548	0.000	0.000	0.000	0.000
138	B	140	GLY	0	0.010	0.006	18.806	0.082	0.082	0.000	0.000	0.000	0.000
139	B	141	SER	0	-0.052	-0.038	18.191	0.190	0.190	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.031	0.042	20.637	0.290	0.290	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.013	-0.008	23.949	-0.178	-0.178	0.000	0.000	0.000	0.000
142	B	144	GLU	-1	-0.905	-0.961	23.849	-10.338	-10.338	0.000	0.000	0.000	0.000
143	B	145	GLN	0	-0.030	-0.004	25.635	0.049	0.049	0.000	0.000	0.000	0.000
144	B	146	LEU	0	-0.018	-0.024	28.624	0.267	0.267	0.000	0.000	0.000	0.000
145	B	147	HIS	0	-0.022	0.004	22.449	0.032	0.032	0.000	0.000	0.000	0.000
146	B	148	THR	0	0.023	-0.005	27.879	0.286	0.286	0.000	0.000	0.000	0.000
147	B	149	PRO	0	-0.021	-0.010	29.701	-0.203	-0.203	0.000	0.000	0.000	0.000
148	B	150	ARG	1	0.865	0.938	24.132	10.813	10.813	0.000	0.000	0.000	0.000
149	B	151	ARG	1	0.775	0.865	31.595	7.629	7.629	0.000	0.000	0.000	0.000
150	B	152	ALA	0	0.017	0.032	34.813	0.209	0.209	0.000	0.000	0.000	0.000
151	B	153	GLU	-1	-0.744	-0.845	35.928	-7.389	-7.389	0.000	0.000	0.000	0.000
152	B	154	PRO	0	-0.005	0.008	38.030	0.004	0.004	0.000	0.000	0.000	0.000
153	B	155	ARG	1	0.808	0.865	39.647	7.071	7.071	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.009	-0.004	40.728	0.160	0.160	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.006	-0.002	38.578	-0.172	-0.172	0.000	0.000	0.000	0.000
156	B	158	VAL	0	-0.022	0.009	35.026	0.175	0.175	0.000	0.000	0.000	0.000
157	B	159	PRO	0	0.024	0.005	37.939	-0.058	-0.058	0.000	0.000	0.000	0.000
158	B	160	ALA	0	0.016	0.039	36.820	-0.185	-0.185	0.000	0.000	0.000	0.000
159	B	161	GLY	0	0.052	0.023	35.321	0.179	0.179	0.000	0.000	0.000	0.000
160	B	162	SER	0	-0.025	-0.045	35.547	0.178	0.178	0.000	0.000	0.000	0.000
161	B	163	VAL	0	-0.018	-0.006	31.615	-0.288	-0.288	0.000	0.000	0.000	0.000
162	B	164	GLY	0	0.008	-0.008	31.353	0.294	0.294	0.000	0.000	0.000	0.000
163	B	165	ILE	0	0.007	0.012	28.872	-0.329	-0.329	0.000	0.000	0.000	0.000
164	B	166	GLY	0	0.057	0.001	27.509	0.276	0.276	0.000	0.000	0.000	0.000
165	B	167	GLY	0	-0.032	0.011	25.514	-0.447	-0.447	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.051	0.019	20.985	0.152	0.152	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.044	-0.014	19.771	-0.341	-0.341	0.000	0.000	0.000	0.000
168	B	170	THR	0	0.030	0.007	23.482	0.572	0.572	0.000	0.000	0.000	0.000
169	B	171	GLY	0	0.061	0.024	25.268	-0.421	-0.421	0.000	0.000	0.000	0.000
170	B	172	VAL	0	0.005	-0.004	27.585	0.347	0.347	0.000	0.000	0.000	0.000
171	B	173	TYR	0	0.020	0.016	29.746	-0.328	-0.328	0.000	0.000	0.000	0.000
172	B	174	PRO	0	-0.005	0.011	30.342	0.332	0.332	0.000	0.000	0.000	0.000
173	B	175	LEU	0	0.005	-0.003	33.244	0.255	0.255	0.000	0.000	0.000	0.000
174	B	176	ALA	0	0.009	0.006	35.285	-0.020	-0.020	0.000	0.000	0.000	0.000
175	B	177	THR	0	-0.017	-0.033	33.096	0.071	0.071	0.000	0.000	0.000	0.000
176	B	178	PRO	0	-0.008	-0.002	34.908	0.066	0.066	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.048	0.027	32.396	-0.276	-0.276	0.000	0.000	0.000	0.000
178	B	180	GLY	0	0.020	-0.001	31.515	0.221	0.221	0.000	0.000	0.000	0.000
179	B	181	TRP	0	-0.066	-0.039	25.332	0.061	0.061	0.000	0.000	0.000	0.000
180	B	182	GLN	0	0.012	0.007	31.560	0.436	0.436	0.000	0.000	0.000	0.000
181	B	183	LEU	0	0.022	0.008	33.482	-0.189	-0.189	0.000	0.000	0.000	0.000
182	B	184	ILE	0	0.007	0.003	32.858	0.238	0.238	0.000	0.000	0.000	0.000
183	B	185	GLY	0	0.041	-0.009	36.364	0.180	0.180	0.000	0.000	0.000	0.000
184	B	186	HIS	0	-0.069	0.005	37.064	-0.077	-0.077	0.000	0.000	0.000	0.000
185	B	187	THR	0	0.002	0.011	35.711	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	188	SER	0	0.009	0.002	38.121	-0.026	-0.026	0.000	0.000	0.000	0.000
187	B	189	LEU	0	0.003	0.004	34.861	0.065	0.065	0.000	0.000	0.000	0.000
188	B	190	SER	0	0.031	0.010	36.557	-0.140	-0.140	0.000	0.000	0.000	0.000
189	B	191	LEU	0	0.013	0.009	30.104	-0.068	-0.068	0.000	0.000	0.000	0.000
190	B	192	PHE	0	-0.016	-0.013	32.421	-0.248	-0.248	0.000	0.000	0.000	0.000
191	B	193	ASP	-1	-0.909	-0.961	34.157	-7.661	-7.661	0.000	0.000	0.000	0.000
192	B	194	PRO	0	-0.048	-0.022	37.210	-0.137	-0.137	0.000	0.000	0.000	0.000
193	B	195	ALA	0	-0.023	-0.014	38.331	-0.016	-0.016	0.000	0.000	0.000	0.000
194	B	196	ARG	1	0.822	0.923	34.914	8.827	8.827	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.907	-0.962	38.257	-8.176	-8.176	0.000	0.000	0.000	0.000
196	B	198	GLU	-1	-0.918	-0.933	32.148	-10.030	-10.030	0.000	0.000	0.000	0.000
197	B	199	PRO	0	-0.020	-0.014	33.154	0.049	0.049	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.040	-0.028	28.409	0.110	0.110	0.000	0.000	0.000	0.000
199	B	201	LEU	0	0.010	0.015	31.516	-0.066	-0.066	0.000	0.000	0.000	0.000
200	B	202	LEU	0	-0.011	-0.008	26.657	-0.142	-0.142	0.000	0.000	0.000	0.000
201	B	203	ARG	1	0.996	1.001	25.007	10.909	10.909	0.000	0.000	0.000	0.000
202	B	204	PRO	0	-0.049	-0.042	19.766	0.062	0.062	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.056	0.030	20.401	-0.271	-0.271	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.833	-0.891	21.179	-11.678	-11.678	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.004	-0.022	24.115	-0.299	-0.299	0.000	0.000	0.000	0.000
206	B	208	VAL	0	-0.023	-0.008	25.905	0.432	0.432	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.926	0.953	27.831	8.672	8.672	0.000	0.000	0.000	0.000
208	B	210	PHE	0	-0.012	-0.002	28.835	0.110	0.110	0.000	0.000	0.000	0.000
209	B	211	VAL	0	-0.004	-0.012	33.114	0.096	0.096	0.000	0.000	0.000	0.000
210	B	212	PRO	0	-0.007	-0.007	36.815	0.132	0.132	0.000	0.000	0.000	0.000
211	B	213	GLN	0	0.004	0.005	39.251	0.166	0.166	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.925	0.975	41.951	6.984	6.984	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ARG)