FMO DATABASE

FMODB ID: 4LJ5N

Calculation Name: 2O0Y-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O0Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q0S167

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2659323.487918
FMO2-HF: Nuclear repulsion	2567715.656428
FMO2-HF: Total energy	-91607.83149
FMO2-MP2: Total energy	-91876.778446

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:17:ALA)

Summations of interaction energy for fragment #1(B:17:ALA)

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.
-12.634	-8.846	3.282	-2.683	-4.389	0.019

Interaction energy analysis for fragmet #1(B:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.012

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	19	VAL	0	0.091	0.030	2.795	-0.711	1.590	0.601	-1.172	-1.731	0.006
4	B	20	ARG	1	0.919	0.973	2.448	-9.404	-8.229	2.671	-1.401	-2.446	0.012
5	B	21	SER	0	0.002	-0.023	4.208	-2.079	-1.767	0.010	-0.110	-0.212	0.001
6	B	22	VAL	0	0.030	0.024	6.194	-0.417	-0.417	0.000	0.000	0.000	0.000
7	B	23	THR	0	0.018	0.012	7.243	-0.379	-0.379	0.000	0.000	0.000	0.000
8	B	24	ARG	1	0.897	0.970	6.707	-0.819	-0.819	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.007	-0.010	10.088	-0.177	-0.177	0.000	0.000	0.000	0.000
10	B	26	ILE	0	0.022	0.007	11.363	-0.076	-0.076	0.000	0.000	0.000	0.000
11	B	27	ASP	-1	-0.843	-0.933	12.122	0.708	0.708	0.000	0.000	0.000	0.000
12	B	28	LEU	0	-0.101	-0.056	13.500	-0.094	-0.094	0.000	0.000	0.000	0.000
13	B	29	LEU	0	-0.026	-0.029	16.142	-0.052	-0.052	0.000	0.000	0.000	0.000
14	B	30	GLU	-1	-0.889	-0.942	16.958	0.342	0.342	0.000	0.000	0.000	0.000
15	B	31	LEU	0	-0.077	-0.009	18.634	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	32	PHE	0	-0.099	-0.047	19.866	-0.034	-0.034	0.000	0.000	0.000	0.000
17	B	33	ASP	-1	-0.786	-0.895	23.576	0.180	0.180	0.000	0.000	0.000	0.000
18	B	34	ALA	0	0.017	-0.002	26.473	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	35	ALA	0	0.003	0.007	29.811	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	36	HIS	0	-0.121	-0.053	26.589	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	37	PRO	0	0.061	0.037	26.645	0.013	0.013	0.000	0.000	0.000	0.000
22	B	38	THR	0	-0.069	-0.057	26.459	0.004	0.004	0.000	0.000	0.000	0.000
23	B	39	ARG	1	0.900	0.962	22.773	-0.156	-0.156	0.000	0.000	0.000	0.000
24	B	40	SER	0	0.021	0.002	24.440	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	41	LEU	0	0.031	-0.001	18.993	0.009	0.009	0.000	0.000	0.000	0.000
26	B	42	LYS	1	0.828	0.889	20.941	-0.062	-0.062	0.000	0.000	0.000	0.000
27	B	43	GLU	-1	-0.725	-0.863	22.394	0.120	0.120	0.000	0.000	0.000	0.000
28	B	44	LEU	0	0.034	0.031	18.065	0.016	0.016	0.000	0.000	0.000	0.000
29	B	45	VAL	0	-0.085	-0.040	17.518	0.025	0.025	0.000	0.000	0.000	0.000
30	B	46	GLU	-1	-0.877	-0.926	18.311	0.107	0.107	0.000	0.000	0.000	0.000
31	B	47	GLY	0	0.002	0.013	20.033	0.003	0.003	0.000	0.000	0.000	0.000
32	B	48	THR	0	-0.006	-0.021	14.264	0.022	0.022	0.000	0.000	0.000	0.000
33	B	49	LYS	1	0.920	0.965	15.055	-0.135	-0.135	0.000	0.000	0.000	0.000
34	B	50	LEU	0	-0.018	0.002	10.404	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	51	PRO	0	0.011	-0.001	11.925	-0.032	-0.032	0.000	0.000	0.000	0.000
36	B	52	LYS	1	1.054	1.023	14.474	-0.026	-0.026	0.000	0.000	0.000	0.000
37	B	53	THR	0	0.011	0.001	14.780	0.013	0.013	0.000	0.000	0.000	0.000
38	B	54	THR	0	-0.049	-0.020	9.680	-0.040	-0.040	0.000	0.000	0.000	0.000
39	B	55	VAL	0	0.070	0.030	12.299	0.015	0.015	0.000	0.000	0.000	0.000
40	B	56	VAL	0	0.000	-0.001	14.585	0.004	0.004	0.000	0.000	0.000	0.000
41	B	57	ARG	1	0.953	0.983	9.082	0.127	0.127	0.000	0.000	0.000	0.000
42	B	58	LEU	0	-0.028	-0.019	9.114	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	59	VAL	0	0.081	0.038	13.216	0.013	0.013	0.000	0.000	0.000	0.000
44	B	60	ALA	0	0.001	0.008	16.675	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	61	THR	0	-0.032	-0.010	13.565	-0.018	-0.018	0.000	0.000	0.000	0.000
46	B	62	MET	0	-0.011	-0.005	14.971	0.014	0.014	0.000	0.000	0.000	0.000
47	B	63	CYS	0	-0.023	0.000	17.427	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	64	ALA	0	-0.028	-0.008	19.072	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	65	ARG	1	0.925	0.964	17.058	-0.123	-0.123	0.000	0.000	0.000	0.000
50	B	66	SER	0	0.007	0.004	20.403	0.007	0.007	0.000	0.000	0.000	0.000
51	B	67	VAL	0	0.011	0.011	17.613	0.003	0.003	0.000	0.000	0.000	0.000
52	B	68	LEU	0	0.010	0.020	18.753	0.009	0.009	0.000	0.000	0.000	0.000
53	B	69	THR	0	-0.008	-0.018	22.032	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	70	SER	0	0.005	0.009	24.956	0.005	0.005	0.000	0.000	0.000	0.000
55	B	71	ARG	1	0.875	0.930	26.095	-0.084	-0.084	0.000	0.000	0.000	0.000
56	B	72	ALA	0	0.025	0.005	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	73	ASP	-1	-0.829	-0.888	30.758	0.066	0.066	0.000	0.000	0.000	0.000
58	B	74	GLY	0	-0.007	-0.005	28.712	0.001	0.001	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.104	-0.061	26.470	0.008	0.008	0.000	0.000	0.000	0.000
60	B	76	TYR	0	-0.010	-0.013	22.653	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	77	SER	0	0.043	0.029	25.054	0.001	0.001	0.000	0.000	0.000	0.000
62	B	78	LEU	0	0.041	0.019	22.059	0.002	0.002	0.000	0.000	0.000	0.000
63	B	79	GLY	0	-0.019	-0.011	23.517	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	80	PRO	0	0.037	-0.008	25.259	0.009	0.009	0.000	0.000	0.000	0.000
65	B	81	GLU	-1	-0.873	-0.928	21.073	0.141	0.141	0.000	0.000	0.000	0.000
66	B	82	MET	0	-0.003	-0.007	20.433	0.007	0.007	0.000	0.000	0.000	0.000
67	B	83	LEU	0	0.010	0.001	24.587	0.001	0.001	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.819	0.926	23.510	-0.124	-0.124	0.000	0.000	0.000	0.000
69	B	85	TRP	0	-0.020	-0.016	20.775	0.000	0.000	0.000	0.000	0.000	0.000
70	B	86	VAL	0	0.042	0.036	27.004	0.001	0.001	0.000	0.000	0.000	0.000
71	B	87	ARG	1	0.950	0.973	30.171	-0.076	-0.076	0.000	0.000	0.000	0.000
72	B	88	LEU	0	-0.005	-0.014	26.192	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	89	ALA	0	0.051	0.024	28.312	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	90	GLY	0	0.018	0.011	29.882	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	91	ARG	1	0.875	0.923	33.429	-0.084	-0.084	0.000	0.000	0.000	0.000
76	B	92	THR	0	-0.070	-0.041	30.219	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	93	TRP	0	0.004	0.026	32.004	0.001	0.001	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.012	-0.003	33.161	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	95	PRO	0	-0.015	0.004	33.815	0.006	0.006	0.000	0.000	0.000	0.000
80	B	96	PRO	0	0.033	0.021	33.027	0.002	0.002	0.000	0.000	0.000	0.000
81	B	97	GLU	-1	-0.881	-0.948	34.289	0.082	0.082	0.000	0.000	0.000	0.000
82	B	98	GLU	-1	-0.915	-0.962	35.989	0.093	0.093	0.000	0.000	0.000	0.000
83	B	99	VAL	0	-0.001	0.005	37.282	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	100	VAL	0	-0.014	-0.018	38.318	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	101	ASP	-1	-0.853	-0.923	40.126	0.072	0.072	0.000	0.000	0.000	0.000
86	B	102	ILE	0	0.004	0.018	41.072	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	103	MET	0	-0.020	-0.014	42.644	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	104	ARG	1	0.849	0.909	41.359	-0.072	-0.072	0.000	0.000	0.000	0.000
89	B	105	GLN	0	-0.049	-0.036	46.396	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	106	LEU	0	0.048	0.042	48.020	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	107	SER	0	-0.028	-0.022	49.293	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	108	ALA	0	-0.070	-0.035	50.829	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	109	ASP	-1	-0.876	-0.919	52.034	0.045	0.045	0.000	0.000	0.000	0.000
94	B	110	THR	0	-0.056	-0.044	53.350	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	111	GLY	0	-0.017	-0.011	55.041	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	112	GLU	-1	-0.773	-0.850	54.674	0.036	0.036	0.000	0.000	0.000	0.000
97	B	113	THR	0	-0.028	-0.023	50.245	0.001	0.001	0.000	0.000	0.000	0.000
98	B	114	VAL	0	0.016	0.023	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	115	ASN	0	-0.026	-0.008	46.902	0.002	0.002	0.000	0.000	0.000	0.000
100	B	116	LEU	0	0.062	0.034	40.456	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	117	TYR	0	-0.021	-0.030	43.680	0.000	0.000	0.000	0.000	0.000	0.000
102	B	118	ILE	0	0.073	0.041	38.945	0.001	0.001	0.000	0.000	0.000	0.000
103	B	119	ARG	1	0.964	0.964	42.626	-0.066	-0.066	0.000	0.000	0.000	0.000
104	B	120	GLN	0	-0.051	-0.029	38.651	0.001	0.001	0.000	0.000	0.000	0.000
105	B	121	GLY	0	0.009	0.009	42.797	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	122	LEU	0	0.053	0.028	44.689	0.001	0.001	0.000	0.000	0.000	0.000
107	B	123	SER	0	0.000	0.007	46.516	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	124	ARG	1	0.891	0.951	46.379	-0.043	-0.043	0.000	0.000	0.000	0.000
109	B	125	VAL	0	-0.017	0.004	42.687	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	126	VAL	0	0.008	0.016	44.200	0.002	0.002	0.000	0.000	0.000	0.000
111	B	127	VAL	0	0.006	-0.008	39.370	0.000	0.000	0.000	0.000	0.000	0.000
112	B	128	ALA	0	0.029	0.019	40.021	0.004	0.004	0.000	0.000	0.000	0.000
113	B	129	GLN	0	-0.081	-0.069	42.046	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	130	CYS	0	-0.032	0.007	45.017	0.002	0.002	0.000	0.000	0.000	0.000
115	B	131	GLU	-1	-0.833	-0.904	47.100	0.044	0.044	0.000	0.000	0.000	0.000
116	B	132	SER	0	0.021	0.020	50.523	0.000	0.000	0.000	0.000	0.000	0.000
117	B	133	THR	0	-0.016	-0.021	53.402	0.000	0.000	0.000	0.000	0.000	0.000
118	B	134	ALA	0	-0.018	0.007	55.672	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	135	THR	0	-0.004	-0.020	58.121	0.001	0.001	0.000	0.000	0.000	0.000
120	B	136	VAL	0	0.007	0.024	60.436	0.000	0.000	0.000	0.000	0.000	0.000
121	B	137	ARG	1	0.837	0.902	53.244	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	138	SER	0	0.016	0.020	52.807	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	139	VAL	0	0.030	0.010	52.273	0.001	0.001	0.000	0.000	0.000	0.000
124	B	140	ILE	0	-0.035	-0.010	49.608	0.000	0.000	0.000	0.000	0.000	0.000
125	B	141	PRO	0	0.043	0.036	48.552	0.002	0.002	0.000	0.000	0.000	0.000
126	B	142	LEU	0	0.036	0.013	42.578	0.001	0.001	0.000	0.000	0.000	0.000
127	B	143	GLY	0	-0.054	-0.037	42.974	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	144	VAL	0	-0.040	-0.015	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.024	-0.002	45.941	0.000	0.000	0.000	0.000	0.000	0.000
130	B	146	TYR	0	0.008	-0.007	47.712	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	147	PRO	0	0.049	0.035	50.170	0.002	0.002	0.000	0.000	0.000	0.000
132	B	148	LEU	0	-0.016	-0.019	48.048	0.001	0.001	0.000	0.000	0.000	0.000
133	B	149	TRP	0	0.037	0.027	52.110	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	ALA	0	-0.007	0.012	55.531	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	151	GLY	0	-0.046	-0.044	55.170	0.002	0.002	0.000	0.000	0.000	0.000
136	B	152	ALA	0	-0.013	-0.004	54.240	0.001	0.001	0.000	0.000	0.000	0.000
137	B	153	ALA	0	0.038	0.012	49.143	0.001	0.001	0.000	0.000	0.000	0.000
138	B	154	GLY	0	-0.009	0.000	49.884	0.002	0.002	0.000	0.000	0.000	0.000
139	B	155	LYS	1	0.877	0.908	50.884	-0.037	-0.037	0.000	0.000	0.000	0.000
140	B	156	ILE	0	0.005	0.018	47.599	0.000	0.000	0.000	0.000	0.000	0.000
141	B	157	LEU	0	-0.015	-0.020	44.551	0.002	0.002	0.000	0.000	0.000	0.000
142	B	158	LEU	0	-0.026	-0.011	46.891	0.002	0.002	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.022	-0.001	47.983	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	160	ALA	0	-0.040	-0.024	43.574	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	ALA	0	-0.039	-0.009	45.183	0.002	0.002	0.000	0.000	0.000	0.000
146	B	162	PRO	0	0.037	0.021	47.206	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	163	GLU	-1	-0.902	-0.972	45.940	0.053	0.053	0.000	0.000	0.000	0.000
148	B	164	LEU	0	-0.033	-0.019	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	165	ILE	0	-0.026	-0.003	50.320	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	166	ASP	-1	-0.800	-0.895	53.581	0.034	0.034	0.000	0.000	0.000	0.000
151	B	167	ASP	-1	-0.929	-0.960	51.603	0.039	0.039	0.000	0.000	0.000	0.000
152	B	168	VAL	0	-0.067	-0.041	51.346	0.000	0.000	0.000	0.000	0.000	0.000
153	B	169	ALA	0	-0.005	-0.004	53.935	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	170	ALA	0	-0.035	-0.021	56.985	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	171	ASP	-1	-0.950	-0.968	54.565	0.037	0.037	0.000	0.000	0.000	0.000
156	B	172	SER	0	-0.036	0.001	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	173	PRO	0	-0.038	-0.026	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	174	HIS	0	-0.078	-0.045	61.301	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.035	0.026	64.178	0.000	0.000	0.000	0.000	0.000	0.000
160	B	176	PRO	0	-0.005	-0.022	64.437	0.001	0.001	0.000	0.000	0.000	0.000
161	B	177	GLU	-1	-0.898	-0.946	64.416	0.026	0.026	0.000	0.000	0.000	0.000
162	B	178	PHE	0	0.000	-0.005	59.038	0.001	0.001	0.000	0.000	0.000	0.000
163	B	179	ALA	0	0.007	0.004	59.440	0.001	0.001	0.000	0.000	0.000	0.000
164	B	180	ASP	-1	-0.909	-0.969	59.562	0.031	0.031	0.000	0.000	0.000	0.000
165	B	181	GLN	0	0.004	0.007	61.440	0.001	0.001	0.000	0.000	0.000	0.000
166	B	182	LEU	0	-0.023	-0.009	55.354	0.001	0.001	0.000	0.000	0.000	0.000
167	B	183	ARG	1	0.875	0.914	56.132	-0.034	-0.034	0.000	0.000	0.000	0.000
168	B	184	GLU	-1	-0.949	-0.962	57.445	0.031	0.031	0.000	0.000	0.000	0.000
169	B	185	LYN	0	0.070	0.052	58.778	0.001	0.001	0.000	0.000	0.000	0.000
170	B	186	VAL	0	-0.086	-0.049	52.486	0.001	0.001	0.000	0.000	0.000	0.000
171	B	187	GLU	-1	-0.829	-0.904	54.626	0.044	0.044	0.000	0.000	0.000	0.000
172	B	188	ASP	-1	-0.822	-0.908	56.351	0.035	0.035	0.000	0.000	0.000	0.000
173	B	189	GLY	0	-0.111	-0.069	54.769	0.000	0.000	0.000	0.000	0.000	0.000
174	B	190	ARG	1	0.781	0.880	49.175	-0.047	-0.047	0.000	0.000	0.000	0.000
175	B	191	GLU	-1	-0.971	-0.970	53.393	0.038	0.038	0.000	0.000	0.000	0.000
176	B	192	ARG	1	0.819	0.925	56.001	-0.039	-0.039	0.000	0.000	0.000	0.000
177	B	193	GLY	0	0.004	0.006	52.312	0.000	0.000	0.000	0.000	0.000	0.000
178	B	194	TYR	0	-0.007	-0.020	51.774	0.002	0.002	0.000	0.000	0.000	0.000
179	B	195	GLN	0	-0.020	0.002	53.678	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	196	LEU	0	0.012	0.003	55.539	0.001	0.001	0.000	0.000	0.000	0.000
181	B	197	VAL	0	-0.005	0.017	57.742	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	198	HIS	0	0.059	0.015	60.097	0.001	0.001	0.000	0.000	0.000	0.000
183	B	199	GLY	0	-0.035	-0.014	62.398	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	200	GLU	-1	-0.815	-0.884	59.024	0.036	0.036	0.000	0.000	0.000	0.000
185	B	201	ARG	1	0.897	0.950	54.899	-0.040	-0.040	0.000	0.000	0.000	0.000
186	B	202	GLU	-1	-0.901	-0.947	59.210	0.034	0.034	0.000	0.000	0.000	0.000
187	B	203	LEU	0	0.022	0.013	62.083	0.000	0.000	0.000	0.000	0.000	0.000
188	B	204	GLY	0	0.023	0.013	64.425	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	SER	0	-0.054	-0.018	59.143	0.001	0.001	0.000	0.000	0.000	0.000
190	B	206	SER	0	0.035	0.000	59.735	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	207	GLY	0	-0.054	-0.025	55.980	0.001	0.001	0.000	0.000	0.000	0.000
192	B	208	LEU	0	0.023	0.024	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	209	SER	0	-0.067	-0.047	49.845	0.002	0.002	0.000	0.000	0.000	0.000
194	B	210	PHE	0	0.112	0.038	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	211	PRO	0	-0.006	0.003	46.055	0.002	0.002	0.000	0.000	0.000	0.000
196	B	212	LEU	0	-0.035	-0.002	41.554	0.000	0.000	0.000	0.000	0.000	0.000
197	B	213	VAL	0	0.001	-0.009	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	214	ASP	-1	-0.801	-0.898	35.873	0.095	0.095	0.000	0.000	0.000	0.000
199	B	215	SER	0	0.006	-0.030	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	216	HIS	0	-0.108	-0.034	36.844	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	217	GLY	0	0.023	0.016	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	218	THR	0	-0.070	-0.035	39.498	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	219	VAL	0	-0.027	-0.008	41.029	0.003	0.003	0.000	0.000	0.000	0.000
204	B	220	VAL	0	0.012	0.007	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	221	ALA	0	-0.033	-0.021	40.630	0.001	0.001	0.000	0.000	0.000	0.000
206	B	222	ALA	0	0.008	0.004	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	223	LEU	0	0.029	0.028	44.708	0.000	0.000	0.000	0.000	0.000	0.000
208	B	224	THR	0	-0.050	-0.030	46.763	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	225	LEU	0	0.038	0.050	49.981	0.001	0.001	0.000	0.000	0.000	0.000
210	B	226	GLY	0	-0.023	-0.020	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	227	GLY	0	-0.012	-0.014	55.137	0.001	0.001	0.000	0.000	0.000	0.000
212	B	228	PRO	0	-0.014	-0.003	58.146	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	229	THR	0	0.046	-0.001	61.912	0.000	0.000	0.000	0.000	0.000	0.000
214	B	230	GLY	0	-0.037	-0.020	63.842	0.000	0.000	0.000	0.000	0.000	0.000
215	B	231	ARG	1	0.755	0.849	58.718	-0.036	-0.036	0.000	0.000	0.000	0.000
216	B	232	PHE	0	-0.028	-0.008	56.741	0.001	0.001	0.000	0.000	0.000	0.000
217	B	233	THR	0	-0.027	-0.048	62.452	0.000	0.000	0.000	0.000	0.000	0.000
218	B	234	GLU	-1	-0.898	-0.940	64.524	0.030	0.030	0.000	0.000	0.000	0.000
219	B	235	ASP	-1	-0.862	-0.918	65.884	0.029	0.029	0.000	0.000	0.000	0.000
220	B	236	ARG	1	0.822	0.908	60.059	-0.034	-0.034	0.000	0.000	0.000	0.000
221	B	237	THR	0	-0.029	-0.025	60.330	0.001	0.001	0.000	0.000	0.000	0.000
222	B	238	PRO	0	0.042	0.032	59.437	0.002	0.002	0.000	0.000	0.000	0.000
223	B	239	HIS	0	0.073	0.051	56.949	0.001	0.001	0.000	0.000	0.000	0.000
224	B	240	TYR	0	-0.025	-0.026	56.216	0.001	0.001	0.000	0.000	0.000	0.000
225	B	241	ILE	0	-0.031	-0.027	54.778	0.002	0.002	0.000	0.000	0.000	0.000
226	B	242	GLU	-1	-0.967	-0.969	54.137	0.042	0.042	0.000	0.000	0.000	0.000
227	B	243	CYS	0	-0.008	-0.013	52.443	0.002	0.002	0.000	0.000	0.000	0.000
228	B	244	THR	0	-0.039	-0.043	50.067	0.003	0.003	0.000	0.000	0.000	0.000
229	B	245	ARG	1	0.922	0.972	49.342	-0.045	-0.045	0.000	0.000	0.000	0.000
230	B	246	ALA	0	0.052	0.030	48.756	0.002	0.002	0.000	0.000	0.000	0.000
231	B	247	ALA	0	0.051	0.030	46.205	0.003	0.003	0.000	0.000	0.000	0.000
232	B	248	ALA	0	-0.006	-0.025	44.625	0.004	0.004	0.000	0.000	0.000	0.000
233	B	249	GLU	-1	-0.961	-0.976	43.813	0.060	0.060	0.000	0.000	0.000	0.000
234	B	250	GLU	-1	-0.929	-0.972	42.675	0.068	0.068	0.000	0.000	0.000	0.000
235	B	251	ILE	0	-0.008	-0.010	39.802	0.005	0.005	0.000	0.000	0.000	0.000
236	B	252	SER	0	-0.032	-0.016	38.955	0.006	0.006	0.000	0.000	0.000	0.000
237	B	253	ALA	0	-0.066	-0.022	38.504	0.004	0.004	0.000	0.000	0.000	0.000
238	B	254	ILE	0	-0.057	-0.008	35.125	0.005	0.005	0.000	0.000	0.000	0.000
239	B	255	GLY	0	0.040	0.028	34.512	0.009	0.009	0.000	0.000	0.000	0.000
240	B	256	LEU	0	-0.034	-0.038	35.005	0.000	0.000	0.000	0.000	0.000	0.000
241	B	257	PRO	0	0.064	0.031	29.416	0.001	0.001	0.000	0.000	0.000	0.000
242	B	258	GLY	0	-0.046	-0.022	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	259	LEU	0	-0.095	-0.043	31.773	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	260	ASP	-1	-0.914	-0.958	32.151	0.124	0.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:ALA)