FMO DATABASE

FMODB ID: R8N68

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2018763.410752
FMO2-HF: Nuclear repulsion	1944075.369102
FMO2-HF: Total energy	-74688.04165
FMO2-MP2: Total energy	-74905.921861

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.
-4.712	-3.174	2.707	-1.419	-2.827	0.014

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 : 0.048 / q_NPA : 0.006

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	0.866	0.893	2.590	-1.721	-0.607	2.686	-1.289	-2.511	0.013
4	A	20	GLU	-1	-0.777	-0.908	4.113	-0.856	-0.432	0.021	-0.130	-0.316	0.001
5	A	21	ARG	1	0.967	0.987	6.187	-0.260	-0.260	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.953	0.986	6.862	-1.192	-1.192	0.000	0.000	0.000	0.000
7	A	23	LYN	0	0.010	0.033	7.971	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	24	THR	0	-0.002	-0.011	9.864	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.851	0.903	11.795	-0.203	-0.203	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.034	-0.007	11.888	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.994	1.000	11.612	-0.559	-0.559	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.786	-0.874	14.940	0.157	0.157	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.021	0.025	17.249	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.032	0.016	17.121	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	31	ARG	1	0.957	0.993	20.152	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.012	-0.005	21.726	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.010	0.002	22.938	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	34	THR	0	0.049	0.011	24.057	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	35	TYR	0	-0.032	-0.021	25.798	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	36	GLY	0	-0.035	-0.021	27.466	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.025	-0.029	27.583	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	38	ILE	0	0.002	0.027	29.629	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.920	0.958	29.259	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.036	0.001	32.380	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.021	-0.015	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	GLY	0	0.061	0.046	35.946	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	43	TYR	0	-0.005	-0.056	30.313	0.006	0.006	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.796	-0.890	33.518	0.109	0.109	0.000	0.000	0.000	0.000
29	A	45	ALA	0	-0.016	0.013	35.260	0.002	0.002	0.000	0.000	0.000	0.000
30	A	46	THR	0	-0.055	-0.040	29.269	0.005	0.005	0.000	0.000	0.000	0.000
31	A	47	THR	0	-0.020	-0.021	30.414	0.004	0.004	0.000	0.000	0.000	0.000
32	A	48	VAL	0	0.060	0.020	24.273	0.007	0.007	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.863	-0.934	25.541	0.161	0.161	0.000	0.000	0.000	0.000
34	A	50	GLN	0	0.036	0.022	26.747	0.002	0.002	0.000	0.000	0.000	0.000
35	A	51	ILE	0	-0.030	-0.017	23.030	0.003	0.003	0.000	0.000	0.000	0.000
36	A	52	ALA	0	-0.052	-0.037	21.905	0.015	0.015	0.000	0.000	0.000	0.000
37	A	53	GLU	-1	-0.924	-0.952	22.354	0.145	0.145	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.861	0.931	24.134	-0.116	-0.116	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.049	-0.023	19.863	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.997	-0.976	19.400	0.213	0.213	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.059	-0.034	16.328	0.059	0.059	0.000	0.000	0.000	0.000
42	A	58	SER	0	0.016	0.006	18.022	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.126	0.033	19.710	0.030	0.030	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.009	0.005	19.703	0.007	0.007	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.045	-0.038	15.081	0.073	0.073	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.029	0.024	17.286	0.030	0.030	0.000	0.000	0.000	0.000
47	A	63	LEU	0	0.068	0.035	19.646	0.012	0.012	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.842	0.946	12.971	-0.669	-0.669	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.093	-0.064	10.739	0.101	0.101	0.000	0.000	0.000	0.000
50	A	66	PHE	0	-0.030	-0.023	17.258	0.002	0.002	0.000	0.000	0.000	0.000
51	A	67	PRO	0	0.020	0.023	20.969	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	68	THR	0	-0.022	-0.021	23.428	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.825	0.885	25.273	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.792	-0.882	27.124	0.131	0.131	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.764	-0.853	23.053	0.181	0.181	0.000	0.000	0.000	0.000
56	A	72	ILE	0	-0.081	-0.026	22.430	0.007	0.007	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.022	-0.008	23.851	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.015	0.006	25.835	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.028	-0.022	19.491	0.020	0.020	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.869	-0.924	21.542	0.088	0.088	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.908	-0.972	19.924	0.148	0.148	0.000	0.000	0.000	0.000
62	A	78	TYR	0	0.022	0.020	24.515	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.729	-0.867	26.010	0.056	0.056	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.060	0.012	21.576	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.020	0.007	23.043	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.029	-0.023	25.073	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.005	0.012	25.240	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	84	ALA	0	-0.023	-0.005	23.114	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.840	-0.911	25.202	0.009	0.009	0.000	0.000	0.000	0.000
70	A	86	LEU	0	-0.015	-0.003	28.155	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.018	-0.010	26.257	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.063	-0.031	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.855	0.947	28.127	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	PRO	0	-0.052	-0.012	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.055	-0.072	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.063	0.025	35.549	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.819	-0.833	36.619	0.000	0.000	0.000	0.000	0.000	0.000
78	A	94	PRO	0	0.013	-0.006	39.012	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	TRP	0	0.030	0.009	35.743	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.023	-0.026	39.319	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.930	-0.965	40.318	0.007	0.007	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.040	-0.049	35.222	0.000	0.000	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.018	0.006	35.514	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.848	0.893	37.351	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	101	HIS	0	-0.134	-0.081	31.665	0.003	0.003	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.037	-0.001	31.469	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.003	0.014	32.945	0.006	0.006	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.952	0.976	35.563	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.849	0.935	29.565	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.022	0.007	30.766	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.000	0.005	31.824	0.007	0.007	0.000	0.000	0.000	0.000
92	A	108	GLY	0	0.030	0.041	33.473	0.003	0.003	0.000	0.000	0.000	0.000
93	A	109	LEU	0	-0.051	-0.022	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	110	GLY	0	-0.004	-0.007	35.535	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.012	-0.013	36.374	0.003	0.003	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.049	0.027	32.561	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.906	-0.974	31.968	0.031	0.031	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.938	-0.963	27.024	0.041	0.041	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.045	0.016	29.721	0.006	0.006	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.863	-0.914	32.606	0.047	0.047	0.000	0.000	0.000	0.000
101	A	117	LEU	0	-0.065	-0.026	26.985	0.005	0.005	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.003	0.006	28.391	0.006	0.006	0.000	0.000	0.000	0.000
103	A	119	ARG	1	0.874	0.928	31.128	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.056	-0.011	31.849	0.000	0.000	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.854	0.907	26.934	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.061	-0.054	32.057	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	ARG	1	0.840	0.896	35.102	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.009	-0.009	31.718	0.000	0.000	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.009	0.013	33.169	0.002	0.002	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.020	0.021	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.930	-0.969	38.367	0.056	0.056	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.053	-0.012	34.888	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	PRO	0	-0.032	0.003	36.173	0.003	0.003	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.068	0.024	34.042	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.057	0.021	30.936	0.006	0.006	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.857	0.907	32.255	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	133	ALA	0	-0.035	-0.026	34.500	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.832	0.908	25.406	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	135	MET	0	-0.019	-0.005	29.875	0.001	0.001	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.014	-0.005	30.921	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.918	-0.952	29.169	0.121	0.121	0.000	0.000	0.000	0.000
122	A	138	ASN	0	-0.013	-0.017	25.876	0.003	0.003	0.000	0.000	0.000	0.000
123	A	139	MET	0	-0.030	-0.005	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	140	SER	0	-0.030	-0.002	30.937	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.958	-0.985	26.672	0.109	0.109	0.000	0.000	0.000	0.000
126	A	142	THR	0	-0.077	0.001	24.639	0.003	0.003	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.035	-0.007	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.854	0.921	25.507	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	145	MET	0	0.011	0.008	20.519	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.022	-0.001	25.687	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.043	-0.001	28.775	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.861	0.916	26.178	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.049	0.031	27.779	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	150	ILE	0	-0.023	-0.018	29.544	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.004	0.037	31.891	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	ASP	-1	-0.881	-0.925	28.728	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.814	0.889	32.332	0.002	0.002	0.000	0.000	0.000	0.000
138	A	154	THR	0	-0.061	-0.047	34.887	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.069	-0.026	35.894	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.050	-0.029	36.835	0.000	0.000	0.000	0.000	0.000	0.000
141	A	157	ASP	-1	-0.833	-0.919	34.656	0.011	0.011	0.000	0.000	0.000	0.000
142	A	158	PRO	0	-0.027	-0.025	30.121	0.003	0.003	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.898	-0.944	29.632	0.032	0.032	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.013	0.020	32.523	0.002	0.002	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.023	-0.021	35.562	0.003	0.003	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.886	-0.952	37.930	0.021	0.021	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.037	0.019	33.647	0.001	0.001	0.000	0.000	0.000	0.000
148	A	164	ARG	1	0.873	0.935	31.027	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.017	0.004	35.061	0.003	0.003	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.048	0.018	37.007	0.002	0.002	0.000	0.000	0.000	0.000
151	A	167	SER	0	0.007	0.002	32.088	0.002	0.002	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.011	-0.002	33.877	0.003	0.003	0.000	0.000	0.000	0.000
153	A	169	SER	0	0.000	0.008	35.650	0.001	0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.051	-0.019	35.263	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	VAL	0	0.015	-0.007	31.545	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	GLY	0	0.035	0.013	34.492	0.003	0.003	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.030	0.020	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.037	-0.018	32.431	0.000	0.000	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.030	0.002	36.109	0.003	0.003	0.000	0.000	0.000	0.000
160	A	176	GLU	-1	-0.759	-0.864	37.522	0.046	0.046	0.000	0.000	0.000	0.000
161	A	177	VAL	0	0.017	0.022	39.850	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.073	-0.034	37.580	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.806	0.857	39.655	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	180	TYR	0	0.018	0.021	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	181	TRP	0	0.026	-0.012	39.231	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.022	-0.015	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.961	-0.959	43.920	0.038	0.038	0.000	0.000	0.000	0.000
168	A	184	HIS	1	0.797	0.874	47.007	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	185	ASP	-1	-0.796	-0.870	45.435	0.036	0.036	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.105	-0.035	47.460	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.881	-0.938	50.712	0.025	0.025	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.805	-0.873	48.508	0.024	0.024	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.070	-0.067	45.457	0.002	0.002	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.027	-0.005	38.126	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.026	-0.046	42.423	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.801	-0.850	43.358	0.021	0.021	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.042	0.048	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	-0.035	-0.039	39.544	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	ASP	-1	-0.831	-0.874	42.452	0.017	0.017	0.000	0.000	0.000	0.000
180	A	196	ARG	1	0.839	0.890	45.243	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.031	-0.014	42.186	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.041	-0.026	39.578	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.846	-0.915	43.359	0.014	0.014	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.016	-0.002	46.138	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	LEU	0	-0.093	-0.058	40.321	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.836	-0.899	42.450	0.013	0.013	0.000	0.000	0.000	0.000
187	A	203	ASN	0	-0.065	-0.041	45.463	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.024	0.001	48.254	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.033	-0.023	47.301	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	PRO	0	-0.059	-0.027	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	207	ALA	0	0.013	0.024	53.760	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)