FMO DATABASE

FMODB ID: QV7ZY

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	OptAll
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	-2022757.402431
FMO2-HF: Nuclear repulsion	1948067.437896
FMO2-HF: Total energy	-74689.964535
FMO2-MP2: Total energy	-74907.680831

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.
-7.498	-4.26	0.778	-1.764	-2.252	0.013

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 : 0.042 / q_NPA : 0.013

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	0.877	0.898	2.681	-5.819	-2.906	0.771	-1.657	-2.028	0.012
4	A	20	GLU	-1	-0.699	-0.849	4.449	-0.575	-0.250	0.007	-0.107	-0.224	0.001
5	A	21	ARG	1	0.968	0.985	6.783	0.010	0.010	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.928	0.978	7.079	-0.677	-0.677	0.000	0.000	0.000	0.000
7	A	23	LYN	0	0.014	0.020	8.625	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	24	THR	0	-0.012	-0.005	10.543	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.846	0.895	12.299	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.017	-0.002	12.746	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.913	0.948	11.690	-0.449	-0.449	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.768	-0.855	15.292	0.029	0.029	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.018	0.013	17.510	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.035	0.023	17.628	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	31	ARG	1	0.861	0.929	20.741	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.023	-0.011	22.210	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.001	-0.004	23.210	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	34	THR	0	0.034	0.003	24.418	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	35	TYR	0	-0.024	-0.029	26.295	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	36	GLY	0	-0.021	-0.012	27.790	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.045	-0.015	27.919	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	38	ILE	0	0.022	0.015	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.924	0.952	29.266	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.032	0.017	32.627	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.010	-0.008	33.748	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	GLY	0	0.055	0.044	36.253	0.000	0.000	0.000	0.000	0.000	0.000
27	A	43	TYR	0	-0.026	-0.062	30.830	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.787	-0.889	33.979	0.076	0.076	0.000	0.000	0.000	0.000
29	A	45	ALA	0	-0.020	0.013	35.959	0.001	0.001	0.000	0.000	0.000	0.000
30	A	46	THR	0	-0.042	-0.017	29.695	0.001	0.001	0.000	0.000	0.000	0.000
31	A	47	THR	0	-0.029	-0.029	30.982	0.004	0.004	0.000	0.000	0.000	0.000
32	A	48	VAL	0	0.041	0.006	25.004	0.004	0.004	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.835	-0.916	25.763	0.109	0.109	0.000	0.000	0.000	0.000
34	A	50	GLN	0	0.021	0.011	26.656	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	51	ILE	0	-0.006	0.001	23.309	0.000	0.000	0.000	0.000	0.000	0.000
36	A	52	ALA	0	-0.061	-0.038	22.163	0.007	0.007	0.000	0.000	0.000	0.000
37	A	53	GLU	-1	-0.945	-0.966	22.318	0.082	0.082	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.851	0.918	24.020	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.050	-0.024	19.741	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.974	-0.975	18.919	0.097	0.097	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.084	-0.033	16.209	0.034	0.034	0.000	0.000	0.000	0.000
42	A	58	SER	0	0.030	0.008	18.312	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.122	0.037	20.119	0.020	0.020	0.000	0.000	0.000	0.000
44	A	60	SER	0	0.010	0.011	19.988	0.010	0.010	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.075	-0.049	15.275	0.065	0.065	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.027	0.023	17.790	0.025	0.025	0.000	0.000	0.000	0.000
47	A	63	LEU	0	0.060	0.021	20.334	0.009	0.009	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.807	0.923	13.234	-0.508	-0.508	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.079	-0.048	11.421	0.069	0.069	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.021	0.004	17.788	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	67	PRO	0	0.016	0.017	21.404	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	68	THR	0	-0.022	-0.018	24.031	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.789	0.858	25.662	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.746	-0.856	27.385	0.097	0.097	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.754	-0.847	23.636	0.142	0.142	0.000	0.000	0.000	0.000
56	A	72	ILE	0	-0.067	-0.012	22.840	0.003	0.003	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.022	-0.003	24.444	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	74	LEU	0	0.020	0.014	26.716	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.040	-0.026	20.053	0.013	0.013	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.811	-0.917	22.659	0.051	0.051	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.904	-0.931	21.055	0.099	0.099	0.000	0.000	0.000	0.000
62	A	78	TYR	0	0.026	-0.004	25.537	0.001	0.001	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.758	-0.864	26.917	0.048	0.048	0.000	0.000	0.000	0.000
64	A	80	PRO	0	0.038	0.009	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.009	0.000	23.695	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	82	MET	0	0.011	0.003	25.602	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.003	0.005	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	84	ALA	0	-0.033	-0.011	23.613	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.845	-0.916	25.560	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	86	LEU	0	-0.011	-0.003	28.719	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.013	-0.004	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.075	-0.045	26.413	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.828	0.910	28.487	0.006	0.006	0.000	0.000	0.000	0.000
74	A	90	PRO	0	-0.027	-0.008	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.010	-0.009	32.063	0.001	0.001	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.021	0.019	35.732	0.002	0.002	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.787	-0.843	36.901	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	94	PRO	0	0.009	0.008	39.380	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	TRP	0	0.024	-0.002	36.187	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.030	-0.017	39.574	0.000	0.000	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.926	-0.964	40.839	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.078	-0.064	35.749	0.000	0.000	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.011	-0.003	35.983	0.002	0.002	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.828	0.877	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	HIS	0	-0.100	-0.065	32.104	0.001	0.001	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.018	0.000	32.130	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.006	0.009	33.665	0.004	0.004	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.872	0.930	36.206	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.814	0.907	29.146	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	106	ALA	0	-0.009	-0.011	31.416	0.003	0.003	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.005	0.006	32.417	0.005	0.005	0.000	0.000	0.000	0.000
92	A	108	GLY	0	0.048	0.032	34.127	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	LEU	0	-0.079	-0.024	35.050	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.017	-0.001	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.026	-0.012	36.757	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.041	0.029	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.901	-0.976	31.681	0.005	0.005	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.885	-0.924	27.262	0.011	0.011	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.063	0.026	29.737	0.006	0.006	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.830	-0.895	32.783	0.022	0.022	0.000	0.000	0.000	0.000
101	A	117	LEU	0	-0.070	-0.025	27.086	0.004	0.004	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.022	-0.004	29.113	0.006	0.006	0.000	0.000	0.000	0.000
103	A	119	ARG	1	0.823	0.902	31.805	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.030	-0.011	32.276	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.839	0.916	28.156	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.023	-0.026	32.751	0.003	0.003	0.000	0.000	0.000	0.000
107	A	123	ARG	1	0.817	0.900	35.961	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.028	-0.010	31.987	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.004	0.001	33.944	0.003	0.003	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.020	0.024	35.965	0.000	0.000	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.850	-0.939	38.845	0.036	0.036	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.063	-0.017	35.362	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.003	-0.009	36.834	0.003	0.003	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.021	0.019	34.349	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.033	0.007	31.601	0.005	0.005	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.853	0.907	32.837	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	133	ALA	0	-0.009	0.004	35.194	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.772	0.847	26.042	-0.122	-0.122	0.000	0.000	0.000	0.000
119	A	135	MET	0	-0.036	-0.012	30.567	0.003	0.003	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.048	0.005	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.856	-0.889	30.399	0.100	0.100	0.000	0.000	0.000	0.000
122	A	138	ASN	0	-0.009	-0.016	26.901	0.005	0.005	0.000	0.000	0.000	0.000
123	A	139	MET	0	-0.034	-0.001	29.123	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	SER	0	-0.026	-0.003	31.676	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.954	-0.995	27.030	0.107	0.107	0.000	0.000	0.000	0.000
126	A	142	THR	0	-0.088	-0.024	25.366	0.003	0.003	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.033	0.023	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.824	0.893	26.216	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	145	MET	0	0.002	0.010	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.018	0.002	26.518	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.025	0.000	29.581	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.859	0.915	26.907	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.057	0.034	28.227	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	150	ILE	0	-0.011	-0.012	30.004	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	151	ALA	0	-0.029	0.022	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	152	ASP	-1	-0.904	-0.950	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.763	0.879	32.396	0.003	0.003	0.000	0.000	0.000	0.000
138	A	154	THR	0	-0.055	-0.058	35.152	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.032	-0.005	36.532	0.000	0.000	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.039	-0.019	37.435	0.000	0.000	0.000	0.000	0.000	0.000
141	A	157	ASP	-1	-0.839	-0.922	35.268	0.018	0.018	0.000	0.000	0.000	0.000
142	A	158	PRO	0	-0.018	-0.023	30.740	0.002	0.002	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.860	-0.913	30.027	0.039	0.039	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.021	0.025	33.091	0.002	0.002	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.036	-0.019	36.367	0.003	0.003	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.861	-0.943	38.654	0.022	0.022	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.052	0.024	34.199	0.001	0.001	0.000	0.000	0.000	0.000
148	A	164	ARG	1	0.830	0.903	31.177	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.008	0.004	35.580	0.003	0.003	0.000	0.000	0.000	0.000
150	A	166	VAL	0	0.023	0.016	37.633	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	SER	0	0.030	0.001	32.601	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.037	-0.013	34.779	0.002	0.002	0.000	0.000	0.000	0.000
153	A	169	SER	0	0.015	0.000	36.428	0.001	0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.016	0.004	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	171	VAL	0	-0.010	-0.012	32.142	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	GLY	0	0.044	0.012	35.170	0.002	0.002	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.006	0.002	38.480	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.006	-0.005	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.004	0.016	36.959	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	GLU	-1	-0.776	-0.849	38.363	0.034	0.034	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.001	0.002	40.572	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.073	-0.046	38.252	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.789	0.858	40.356	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	180	TYR	0	-0.010	-0.014	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	181	TRP	0	0.025	-0.012	39.898	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.007	-0.017	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.942	-0.960	44.531	0.027	0.027	0.000	0.000	0.000	0.000
168	A	184	HIS	1	0.767	0.873	47.752	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	185	ASP	-1	-0.803	-0.873	46.114	0.022	0.022	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.095	-0.037	48.161	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.907	-0.948	51.449	0.016	0.016	0.000	0.000	0.000	0.000
172	A	188	GLU	-1	-0.793	-0.856	49.433	0.015	0.015	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.039	-0.056	46.170	0.001	0.001	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.038	-0.002	38.855	0.000	0.000	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.018	-0.019	43.044	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.805	-0.856	44.034	0.011	0.011	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.001	0.013	44.773	0.000	0.000	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.006	-0.003	39.941	0.001	0.001	0.000	0.000	0.000	0.000
179	A	195	ASP	-1	-0.773	-0.854	42.899	0.008	0.008	0.000	0.000	0.000	0.000
180	A	196	ARG	1	0.836	0.883	45.444	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.010	0.003	43.103	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.018	-0.012	40.151	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.868	-0.914	43.940	0.009	0.009	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.009	-0.014	46.749	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	LEU	0	-0.072	-0.044	40.852	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.834	-0.878	42.753	0.009	0.009	0.000	0.000	0.000	0.000
187	A	203	ASN	0	-0.057	-0.045	46.280	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.018	-0.003	48.934	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.058	-0.036	48.475	0.001	0.001	0.000	0.000	0.000	0.000
190	A	206	PRO	0	-0.028	-0.012	51.024	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.013	0.017	54.428	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)