FMO DATABASE

FMODB ID: L7NK9

Calculation Name: 2ZB9-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: 2ZB9

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9RK47

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1909615.557661
FMO2-HF: Nuclear repulsion	1838029.400764
FMO2-HF: Total energy	-71586.156898
FMO2-MP2: Total energy	-71799.491396

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.
-0.73	2.192	-0.015	-1.622	-1.284	0.002

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 : 0.058 / q_NPA : 0.026

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	0.835	0.910	3.868	0.067	2.827	-0.013	-1.588	-1.159	0.002
4	A	20	PRO	0	0.109	0.056	4.616	-0.109	-0.047	-0.001	-0.004	-0.056	0.000
5	A	21	ALA	0	-0.017	-0.014	4.308	0.062	0.162	-0.001	-0.030	-0.069	0.000
6	A	22	GLU	-1	-0.843	-0.908	6.307	-1.281	-1.281	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.823	-0.910	8.538	-0.457	-0.457	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.058	0.027	9.594	0.122	0.122	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.744	0.868	9.824	1.237	1.237	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.023	0.005	11.615	0.157	0.157	0.000	0.000	0.000	0.000
11	A	27	GLU	-1	-0.910	-0.947	14.257	-0.417	-0.417	0.000	0.000	0.000	0.000
12	A	28	VAL	0	-0.036	-0.029	14.086	0.081	0.081	0.000	0.000	0.000	0.000
13	A	29	LEU	0	-0.057	-0.022	15.536	0.065	0.065	0.000	0.000	0.000	0.000
14	A	30	HIS	0	0.000	-0.001	17.474	0.039	0.039	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.025	0.011	19.554	0.044	0.044	0.000	0.000	0.000	0.000
16	A	32	VAL	0	-0.086	-0.044	19.066	0.042	0.042	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.034	0.018	21.719	0.034	0.034	0.000	0.000	0.000	0.000
18	A	34	GLU	-1	-0.881	-0.935	23.714	-0.243	-0.243	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.011	0.024	24.774	0.026	0.026	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.059	-0.025	25.229	0.023	0.023	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.006	-0.023	26.908	0.019	0.019	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.078	-0.045	29.197	0.018	0.018	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.798	-0.861	30.289	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.016	0.027	30.775	0.009	0.009	0.000	0.000	0.000	0.000
25	A	41	THR	0	0.011	-0.015	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	ALA	0	-0.003	0.008	29.368	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	43	GLN	0	0.006	-0.006	30.249	0.001	0.001	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.000	0.028	22.816	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	45	THR	0	0.009	-0.004	25.096	0.002	0.002	0.000	0.000	0.000	0.000
30	A	46	PHE	0	0.031	0.008	18.407	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.779	-0.881	21.331	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.794	0.884	23.587	0.197	0.197	0.000	0.000	0.000	0.000
33	A	49	VAL	0	0.075	0.028	18.878	0.003	0.003	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.005	0.021	18.882	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.899	0.947	19.911	0.176	0.176	0.000	0.000	0.000	0.000
36	A	52	VAL	0	-0.035	-0.015	22.440	0.018	0.018	0.000	0.000	0.000	0.000
37	A	53	SER	0	0.023	-0.003	17.262	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	54	GLY	0	0.010	0.019	17.775	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.028	-0.001	12.911	0.005	0.005	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.036	0.012	14.060	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.931	0.931	15.161	0.157	0.157	0.000	0.000	0.000	0.000
42	A	58	THR	0	-0.033	-0.015	14.454	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.053	-0.020	9.718	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	60	LEU	0	0.057	0.025	12.383	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	61	TYR	0	0.003	-0.013	14.926	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	62	LYS	1	0.863	0.941	9.940	0.535	0.535	0.000	0.000	0.000	0.000
47	A	63	TRP	0	-0.013	0.000	7.218	0.040	0.040	0.000	0.000	0.000	0.000
48	A	64	TRP	0	-0.005	-0.008	12.751	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	65	PRO	0	0.022	0.017	15.967	0.051	0.051	0.000	0.000	0.000	0.000
50	A	66	SER	0	0.029	0.008	18.339	0.045	0.045	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.873	0.929	21.386	0.199	0.199	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.056	0.028	23.897	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.022	0.002	19.013	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.029	-0.015	18.572	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.007	-0.004	20.412	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.013	0.009	22.928	0.005	0.005	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.691	-0.821	16.463	-0.715	-0.715	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.030	0.004	20.119	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	75	TYR	0	0.016	0.003	21.229	0.018	0.018	0.000	0.000	0.000	0.000
60	A	76	PHE	0	-0.009	-0.013	20.924	0.023	0.023	0.000	0.000	0.000	0.000
61	A	77	HIS	1	0.805	0.887	18.081	0.570	0.570	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.003	0.026	21.373	0.001	0.001	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.064	-0.035	24.500	0.028	0.028	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.893	-0.949	20.233	-0.447	-0.447	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.885	-0.945	23.288	-0.310	-0.310	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.029	-0.021	25.862	0.024	0.024	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.042	-0.004	28.110	0.021	0.021	0.000	0.000	0.000	0.000
68	A	84	ALA	0	0.036	0.036	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	85	PHE	0	-0.010	-0.014	28.195	0.016	0.016	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.039	-0.006	30.292	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.833	-0.924	31.542	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.056	-0.057	33.480	0.006	0.006	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.025	0.022	36.510	0.006	0.006	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.855	-0.918	38.423	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.040	0.020	37.685	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.804	0.865	39.225	0.077	0.077	0.000	0.000	0.000	0.000
77	A	93	ALA	0	0.005	-0.002	40.783	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.766	-0.846	35.675	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.011	-0.006	36.322	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.019	-0.005	38.162	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.027	-0.007	36.894	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	GLN	0	0.012	0.011	31.206	0.003	0.003	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.038	0.011	35.314	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.820	0.890	37.701	0.103	0.103	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.015	0.016	33.786	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	PHE	0	-0.009	-0.020	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	103	THR	0	0.045	0.002	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	104	HIS	0	-0.020	0.009	35.560	0.008	0.008	0.000	0.000	0.000	0.000
89	A	105	VAL	0	0.006	-0.011	31.151	0.001	0.001	0.000	0.000	0.000	0.000
90	A	106	MET	0	-0.034	-0.011	33.887	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	107	THR	0	-0.042	-0.029	36.317	0.009	0.009	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.866	0.937	38.350	0.120	0.120	0.000	0.000	0.000	0.000
93	A	109	THR	0	-0.006	-0.006	33.030	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.015	0.009	33.005	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	GLY	0	0.042	0.017	31.592	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.066	0.045	32.493	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.797	0.884	32.209	0.168	0.168	0.000	0.000	0.000	0.000
98	A	114	ILE	0	-0.067	-0.036	29.084	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.011	-0.004	28.891	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.007	-0.016	31.863	0.002	0.002	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.770	-0.850	34.284	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.075	-0.030	27.833	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.002	0.005	31.563	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.034	0.019	33.385	0.006	0.006	0.000	0.000	0.000	0.000
105	A	121	ALA	0	-0.005	-0.011	32.412	0.005	0.005	0.000	0.000	0.000	0.000
106	A	122	ALA	0	-0.033	-0.017	30.707	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	GLN	0	-0.061	-0.032	32.316	0.008	0.008	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.040	-0.020	34.960	0.010	0.010	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.868	-0.919	29.410	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.064	0.024	30.363	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	127	ASP	-1	-0.905	-0.936	25.386	-0.217	-0.217	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.045	-0.018	25.463	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.040	0.010	26.860	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	130	THR	0	-0.073	-0.050	23.482	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.019	0.007	22.392	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	132	TYR	0	0.022	0.007	23.317	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.877	0.960	25.754	0.213	0.213	0.000	0.000	0.000	0.000
118	A	134	GLN	0	-0.023	-0.030	20.091	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.032	-0.003	17.688	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	136	TYR	0	0.045	0.015	21.122	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	137	SER	0	-0.004	-0.008	24.385	0.009	0.009	0.000	0.000	0.000	0.000
122	A	138	ALA	0	-0.010	-0.003	23.983	0.016	0.016	0.000	0.000	0.000	0.000
123	A	139	GLN	0	0.022	0.009	18.836	0.011	0.011	0.000	0.000	0.000	0.000
124	A	140	ARG	1	0.892	0.936	23.896	0.267	0.267	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.804	0.871	27.168	0.179	0.179	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.018	-0.001	24.832	0.014	0.014	0.000	0.000	0.000	0.000
127	A	143	LEU	0	0.021	0.000	23.167	0.013	0.013	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.021	0.015	27.076	0.013	0.013	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.016	-0.019	29.848	0.014	0.014	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.848	-0.898	25.598	-0.200	-0.200	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.826	0.928	29.451	0.148	0.148	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.002	-0.013	32.008	0.012	0.012	0.000	0.000	0.000	0.000
133	A	149	ARG	1	0.791	0.880	28.339	0.175	0.175	0.000	0.000	0.000	0.000
134	A	150	HIS	0	-0.025	-0.018	31.755	0.016	0.016	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.012	-0.004	33.769	0.009	0.009	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.836	0.921	36.221	0.111	0.111	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.936	-0.971	32.843	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.046	-0.015	36.202	0.007	0.007	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.038	-0.013	39.048	0.005	0.005	0.000	0.000	0.000	0.000
140	A	156	GLN	0	-0.064	-0.048	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.004	-0.001	38.490	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.872	0.916	42.147	0.075	0.075	0.000	0.000	0.000	0.000
143	A	159	PRO	0	0.050	0.011	41.178	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.857	-0.913	40.922	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	161	VAL	0	-0.011	0.003	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.813	-0.910	36.431	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.011	0.003	33.317	0.001	0.001	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.013	0.004	30.586	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.007	0.004	35.230	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.013	0.011	37.781	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	VAL	0	-0.019	-0.011	32.568	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.846	-0.902	35.945	-0.145	-0.145	0.000	0.000	0.000	0.000
153	A	169	GLN	0	-0.004	-0.015	37.910	0.002	0.002	0.000	0.000	0.000	0.000
154	A	170	LEU	0	0.013	0.028	37.973	0.004	0.004	0.000	0.000	0.000	0.000
155	A	171	TRP	0	0.010	-0.014	34.368	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.006	0.005	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.026	0.017	37.873	0.003	0.003	0.000	0.000	0.000	0.000
158	A	174	VAL	0	-0.009	-0.005	38.572	0.004	0.004	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.003	-0.023	31.954	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	176	HIS	0	0.005	0.010	38.199	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	177	ARG	1	0.808	0.894	41.353	0.093	0.093	0.000	0.000	0.000	0.000
162	A	178	LEU	0	-0.041	-0.016	37.544	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.053	-0.031	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.036	-0.010	40.842	0.003	0.003	0.000	0.000	0.000	0.000
165	A	181	PRO	0	-0.015	0.012	44.121	0.002	0.002	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.929	-0.972	46.325	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.903	-0.941	48.498	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	184	PRO	0	-0.027	-0.011	47.647	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.024	0.017	41.449	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.869	-0.945	44.728	-0.091	-0.091	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.751	-0.852	44.352	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.000	0.021	45.690	0.000	0.000	0.000	0.000	0.000	0.000
173	A	189	PHE	0	0.008	-0.002	42.983	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	VAL	0	0.002	-0.005	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	THR	0	-0.034	-0.039	43.793	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.005	0.005	45.948	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.047	-0.015	42.059	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.008	0.011	41.478	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	195	THR	0	0.038	0.009	44.115	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.041	-0.028	47.765	0.004	0.004	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.051	-0.017	42.061	0.002	0.002	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.038	-0.017	41.953	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.847	-0.877	45.947	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.023	0.007	49.520	0.003	0.003	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.003	-0.012	50.818	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	CYS	0	-0.042	-0.018	53.458	0.002	0.002	0.000	0.000	0.000	0.000
187	A	203	PRO	0	0.045	0.023	56.518	0.000	0.000	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.933	0.973	57.046	0.048	0.048	0.000	0.000	0.000	0.000

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