FMO DATABASE

FMODB ID: ZVRKN

Calculation Name: 2OF7-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2OF7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9EWH2

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2018051.299483
FMO2-HF: Nuclear repulsion	1943365.698758
FMO2-HF: Total energy	-74685.600725
FMO2-MP2: Total energy	-74903.616825

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:17:GLY)

Summations of interaction energy for fragment #1(A:17:GLY)

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.
-6.154	-4.711	3.254	-1.641	-3.056	0.017

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.009

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	19	ARG	1	0.905	0.931	2.469	-2.581	-1.575	3.234	-1.504	-2.736	0.016
4	A	20	GLU	-1	-0.864	-0.952	4.113	-1.195	-0.758	0.020	-0.137	-0.320	0.001
5	A	21	ARG	1	0.966	0.984	6.194	-0.299	-0.299	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.956	0.990	6.950	-1.411	-1.411	0.000	0.000	0.000	0.000
7	A	23	LYN	0	-0.023	0.010	7.976	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	24	THR	0	0.043	0.023	9.864	-0.150	-0.150	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.991	0.996	11.786	-0.228	-0.228	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.025	0.005	11.709	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	27	ARG	1	1.008	0.988	12.024	-0.551	-0.551	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.918	-0.974	16.029	0.147	0.147	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.008	0.021	17.249	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.032	0.014	17.064	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	31	ARG	1	0.963	0.989	20.150	-0.180	-0.180	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.014	-0.001	21.725	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.003	0.008	22.937	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	34	THR	0	0.037	-0.010	23.970	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	35	TYR	0	-0.026	-0.011	25.485	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	36	GLY	0	-0.031	-0.032	27.464	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.037	-0.037	27.779	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	38	ILE	0	0.015	0.029	29.656	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.942	0.984	29.809	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.045	-0.005	32.403	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.038	-0.022	33.938	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	42	GLY	0	0.063	0.051	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	43	TYR	0	0.053	-0.001	30.381	0.007	0.007	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.873	-0.944	33.518	0.111	0.111	0.000	0.000	0.000	0.000
29	A	45	ALA	0	-0.001	0.021	35.260	0.002	0.002	0.000	0.000	0.000	0.000
30	A	46	THR	0	-0.071	-0.045	29.351	0.006	0.006	0.000	0.000	0.000	0.000
31	A	47	THR	0	0.067	0.042	30.414	0.005	0.005	0.000	0.000	0.000	0.000
32	A	48	VAL	0	0.065	0.015	24.360	0.007	0.007	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.931	-0.978	25.541	0.164	0.164	0.000	0.000	0.000	0.000
34	A	50	GLN	0	0.027	0.014	26.747	0.000	0.000	0.000	0.000	0.000	0.000
35	A	51	ILE	0	-0.044	-0.023	23.032	0.002	0.002	0.000	0.000	0.000	0.000
36	A	52	ALA	0	-0.027	-0.030	21.915	0.015	0.015	0.000	0.000	0.000	0.000
37	A	53	GLU	-1	-0.917	-0.943	22.354	0.157	0.157	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.871	0.931	24.199	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.044	-0.019	19.814	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.992	-0.976	19.542	0.230	0.230	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.067	-0.035	16.231	0.062	0.062	0.000	0.000	0.000	0.000
42	A	58	SER	0	0.038	0.014	17.755	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.110	0.029	19.710	0.030	0.030	0.000	0.000	0.000	0.000
44	A	60	SER	0	0.001	0.007	19.853	0.007	0.007	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.072	-0.043	15.088	0.069	0.069	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.034	0.020	17.286	0.031	0.031	0.000	0.000	0.000	0.000
47	A	63	LEU	0	0.064	0.031	19.646	0.012	0.012	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.878	0.963	12.193	-0.705	-0.705	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.102	-0.069	10.732	0.146	0.146	0.000	0.000	0.000	0.000
50	A	66	PHE	0	-0.029	-0.013	17.258	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	PRO	0	0.018	0.022	20.925	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	68	THR	0	0.005	-0.010	23.362	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.863	0.904	25.273	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.880	-0.946	27.124	0.133	0.133	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.797	-0.876	23.000	0.183	0.183	0.000	0.000	0.000	0.000
56	A	72	ILE	0	-0.063	-0.004	22.583	0.007	0.007	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.032	0.026	23.858	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.042	-0.011	25.842	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.024	-0.059	19.692	0.018	0.018	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.940	-0.984	21.548	0.094	0.094	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.929	-0.980	20.489	0.151	0.151	0.000	0.000	0.000	0.000
62	A	78	TYR	0	0.025	0.008	24.521	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.696	-0.879	25.942	0.056	0.056	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.059	0.015	21.647	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.019	0.027	23.100	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.042	-0.030	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.002	0.011	25.276	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	84	ALA	0	-0.021	0.000	23.102	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.821	-0.905	25.206	0.010	0.010	0.000	0.000	0.000	0.000
70	A	86	LEU	0	-0.017	-0.003	28.160	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.020	-0.012	26.268	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.056	-0.030	26.041	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.916	0.994	28.130	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	90	PRO	0	-0.059	-0.023	30.006	0.000	0.000	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.053	-0.069	31.911	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.062	0.024	35.552	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.908	-0.927	36.549	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	PRO	0	0.011	-0.008	39.016	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	TRP	0	0.046	0.015	35.495	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.074	0.023	39.323	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.900	-0.949	40.306	0.007	0.007	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.040	-0.024	35.180	0.000	0.000	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.015	0.003	35.518	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.907	0.962	37.356	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	101	HIS	0	-0.153	-0.085	31.911	0.002	0.002	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.049	0.004	31.701	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	LEU	0	0.003	0.013	32.950	0.006	0.006	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.961	0.977	35.569	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.924	0.969	30.654	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.014	0.017	30.777	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.023	0.013	31.830	0.007	0.007	0.000	0.000	0.000	0.000
92	A	108	GLY	0	0.038	0.049	33.480	0.003	0.003	0.000	0.000	0.000	0.000
93	A	109	LEU	0	-0.047	-0.017	34.417	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	110	GLY	0	-0.043	-0.030	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.003	-0.005	36.380	0.003	0.003	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.056	0.028	32.569	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.903	-0.971	32.126	0.035	0.035	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-1.011	-1.007	26.716	0.053	0.053	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.056	0.020	29.727	0.005	0.005	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.995	-0.986	32.612	0.053	0.053	0.000	0.000	0.000	0.000
101	A	117	LEU	0	-0.029	-0.003	26.479	0.006	0.006	0.000	0.000	0.000	0.000
102	A	118	ILE	0	0.007	0.012	28.304	0.006	0.006	0.000	0.000	0.000	0.000
103	A	119	ARG	1	0.947	0.968	31.135	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.054	-0.005	31.732	0.000	0.000	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.912	0.960	27.113	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.068	-0.071	32.064	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	ARG	1	0.843	0.906	35.109	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.015	-0.011	31.764	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.011	0.010	32.860	0.001	0.001	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.001	0.006	35.392	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.902	-0.961	38.422	0.058	0.058	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.075	-0.015	34.552	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	PRO	0	-0.036	-0.005	36.179	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.082	0.024	34.051	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.059	0.028	31.100	0.006	0.006	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.878	0.933	32.262	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	133	ALA	0	-0.034	-0.025	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.929	0.964	24.754	-0.161	-0.161	0.000	0.000	0.000	0.000
119	A	135	MET	0	-0.048	-0.013	29.883	0.001	0.001	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.010	-0.016	30.925	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.954	-0.980	29.288	0.116	0.116	0.000	0.000	0.000	0.000
122	A	138	ASN	0	-0.014	-0.009	25.457	0.004	0.004	0.000	0.000	0.000	0.000
123	A	139	MET	0	-0.054	-0.013	28.460	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	140	SER	0	-0.012	-0.023	30.880	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.989	-0.979	26.906	0.104	0.104	0.000	0.000	0.000	0.000
126	A	142	THR	0	-0.058	0.128	24.112	0.002	0.002	0.000	0.000	0.000	0.000
127	A	143	GLY	0	-0.006	-0.108	25.072	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.883	0.911	25.510	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	145	MET	0	0.016	0.019	20.474	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.003	0.011	25.689	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.015	-0.013	28.779	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.911	0.955	26.075	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.048	0.033	27.779	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	150	ILE	0	-0.023	-0.017	29.547	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.009	0.029	31.956	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	ASP	-1	-0.872	-0.925	28.732	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.806	0.904	32.012	0.003	0.003	0.000	0.000	0.000	0.000
138	A	154	THR	0	-0.062	-0.031	34.890	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.074	-0.033	35.898	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.049	-0.028	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	157	ASP	-1	-0.875	-0.942	34.637	0.007	0.007	0.000	0.000	0.000	0.000
142	A	158	PRO	0	-0.008	-0.018	30.270	0.003	0.003	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.972	-0.976	29.814	0.023	0.023	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.000	0.005	32.525	0.002	0.002	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.029	-0.024	35.565	0.003	0.003	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.877	-0.952	37.933	0.018	0.018	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.052	0.022	33.336	0.002	0.002	0.000	0.000	0.000	0.000
148	A	164	ARG	1	0.923	0.959	31.296	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.023	-0.002	35.065	0.003	0.003	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.047	0.028	36.712	0.002	0.002	0.000	0.000	0.000	0.000
151	A	167	SER	0	0.020	-0.003	31.611	0.002	0.002	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.022	0.001	33.869	0.003	0.003	0.000	0.000	0.000	0.000
153	A	169	SER	0	-0.040	-0.014	35.651	0.002	0.002	0.000	0.000	0.000	0.000
154	A	170	LEU	0	0.022	0.009	34.925	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	VAL	0	0.006	-0.007	31.577	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	GLY	0	0.012	0.005	34.497	0.003	0.003	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.047	0.028	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.030	-0.016	32.711	0.000	0.000	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.029	-0.012	36.119	0.003	0.003	0.000	0.000	0.000	0.000
160	A	176	GLU	-1	-0.879	-0.957	37.534	0.046	0.046	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.008	0.012	39.752	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.064	-0.026	37.617	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.942	0.953	39.662	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	180	TYR	0	0.033	0.028	41.904	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	181	TRP	0	0.002	-0.026	39.053	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.029	-0.027	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.993	-0.986	43.927	0.040	0.040	0.000	0.000	0.000	0.000
168	A	184	HIS	1	0.809	0.887	47.012	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	185	ASP	-1	-0.773	-0.854	45.383	0.038	0.038	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.079	-0.018	47.466	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.910	-0.948	50.732	0.026	0.026	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.795	-0.855	48.265	0.025	0.025	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.082	-0.038	45.313	0.002	0.002	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.002	-0.014	38.029	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.039	-0.058	42.426	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.797	-0.875	43.364	0.022	0.022	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.048	0.048	44.114	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	-0.038	-0.044	39.440	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	ASP	-1	-0.866	-0.922	42.457	0.019	0.019	0.000	0.000	0.000	0.000
180	A	196	ARG	1	0.843	0.883	45.248	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.036	-0.018	42.203	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.051	-0.031	39.634	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.820	-0.913	43.364	0.014	0.014	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.043	-0.010	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	LEU	0	-0.090	-0.058	40.144	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.907	-0.949	42.940	0.013	0.013	0.000	0.000	0.000	0.000
187	A	203	ASN	0	-0.064	-0.031	45.467	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.032	-0.005	48.266	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.033	-0.025	46.837	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	PRO	0	-0.063	-0.029	50.010	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	207	ALA	0	0.018	0.029	53.765	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)