FMO DATABASE

FMODB ID: J2Q59

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1907388.421459
FMO2-HF: Nuclear repulsion	1835803.379755
FMO2-HF: Total energy	-71585.041704
FMO2-MP2: Total energy	-71798.506058

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.
-2.803	1.48	-0.026	-2.326	-1.93	0.003

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 : 0.046 / q_NPA : 0.018

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	0.899	0.954	3.601	-1.729	2.331	-0.026	-2.275	-1.759	0.003
4	A	20	PRO	0	0.074	0.048	4.028	-0.164	-0.069	0.000	-0.016	-0.078	0.000
5	A	21	ALA	0	-0.004	-0.015	4.261	-0.113	0.015	0.000	-0.035	-0.093	0.000
6	A	22	GLU	-1	-0.878	-0.940	5.910	-1.506	-1.506	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.878	-0.943	7.969	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.036	0.026	9.051	0.108	0.108	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.865	0.937	9.249	1.333	1.333	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.013	0.006	11.374	0.131	0.131	0.000	0.000	0.000	0.000
11	A	27	GLU	-1	-0.899	-0.942	13.810	-0.257	-0.257	0.000	0.000	0.000	0.000
12	A	28	VAL	0	-0.033	-0.016	13.699	0.069	0.069	0.000	0.000	0.000	0.000
13	A	29	LEU	0	-0.039	-0.027	14.549	0.052	0.052	0.000	0.000	0.000	0.000
14	A	30	HIS	0	0.010	0.016	17.294	0.032	0.032	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.026	0.010	19.218	0.038	0.038	0.000	0.000	0.000	0.000
16	A	32	VAL	0	-0.085	-0.041	18.720	0.032	0.032	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.024	0.009	21.466	0.028	0.028	0.000	0.000	0.000	0.000
18	A	34	GLU	-1	-0.863	-0.943	23.440	-0.196	-0.196	0.000	0.000	0.000	0.000
19	A	35	LEU	0	-0.025	-0.007	24.608	0.022	0.022	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.078	-0.035	24.382	0.019	0.019	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.003	-0.024	27.050	0.016	0.016	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.073	-0.015	29.323	0.018	0.018	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.776	-0.865	30.105	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.010	0.020	30.545	0.009	0.009	0.000	0.000	0.000	0.000
25	A	41	THR	0	0.025	-0.024	27.497	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	ALA	0	-0.022	-0.011	28.696	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	43	GLN	0	0.022	0.020	30.209	0.006	0.006	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.027	0.026	22.729	0.001	0.001	0.000	0.000	0.000	0.000
29	A	45	THR	0	0.019	-0.008	24.975	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	46	PHE	0	0.048	0.011	17.779	0.006	0.006	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.838	-0.920	21.063	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.768	0.871	23.473	0.162	0.162	0.000	0.000	0.000	0.000
33	A	49	VAL	0	0.065	0.028	18.427	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	ALA	0	-0.008	-0.005	18.666	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.899	0.959	19.696	0.129	0.129	0.000	0.000	0.000	0.000
36	A	52	VAL	0	-0.045	-0.023	22.421	0.017	0.017	0.000	0.000	0.000	0.000
37	A	53	SER	0	0.015	0.002	17.254	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	54	GLY	0	0.026	0.031	18.132	0.005	0.005	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.027	0.000	12.875	0.025	0.025	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.012	-0.008	14.613	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.952	0.939	15.357	0.084	0.084	0.000	0.000	0.000	0.000
42	A	58	THR	0	-0.023	0.005	13.421	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.021	-0.012	9.784	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	60	LEU	0	0.033	0.024	12.175	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	61	TYR	0	-0.018	-0.022	14.688	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	62	LYS	1	0.895	0.959	9.631	0.253	0.253	0.000	0.000	0.000	0.000
47	A	63	TRP	0	-0.029	-0.008	7.185	0.014	0.014	0.000	0.000	0.000	0.000
48	A	64	TRP	0	-0.040	-0.035	12.291	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	65	PRO	0	0.031	0.018	16.004	0.057	0.057	0.000	0.000	0.000	0.000
50	A	66	SER	0	0.051	0.014	18.199	0.044	0.044	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.913	0.956	20.771	0.178	0.178	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.032	0.017	23.177	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.041	0.009	18.733	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.015	0.000	17.944	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.003	-0.013	19.891	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.000	0.003	22.250	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.748	-0.867	15.784	-0.734	-0.734	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.014	0.005	19.429	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	75	TYR	0	-0.001	-0.008	20.533	0.020	0.020	0.000	0.000	0.000	0.000
60	A	76	PHE	0	-0.006	-0.015	20.181	0.022	0.022	0.000	0.000	0.000	0.000
61	A	77	HIS	1	0.856	0.918	16.702	0.623	0.623	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.003	0.028	20.834	0.010	0.010	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.049	-0.023	23.820	0.025	0.025	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.941	-0.974	20.020	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.891	-0.946	23.095	-0.304	-0.304	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.047	-0.025	25.551	0.024	0.024	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.072	-0.025	27.811	0.017	0.017	0.000	0.000	0.000	0.000
68	A	84	ALA	0	0.043	0.038	26.156	0.000	0.000	0.000	0.000	0.000	0.000
69	A	85	PHE	0	-0.022	-0.022	27.833	0.018	0.018	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.022	0.010	30.029	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.860	-0.939	30.897	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.061	-0.054	32.869	0.006	0.006	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.034	0.028	35.962	0.007	0.007	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.872	-0.917	37.875	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.030	0.000	37.613	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.815	0.893	39.141	0.086	0.086	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.005	-0.007	40.500	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.741	-0.835	35.287	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.009	-0.004	36.016	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.031	-0.007	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.022	-0.007	36.612	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	GLN	0	0.007	0.001	30.861	0.006	0.006	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.037	0.008	34.780	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.881	0.932	37.089	0.107	0.107	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.027	0.030	33.303	0.002	0.002	0.000	0.000	0.000	0.000
86	A	102	PHE	0	-0.016	-0.022	32.087	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	103	THR	0	0.037	0.006	34.475	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	HIS	0	-0.019	0.007	35.046	0.007	0.007	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.011	-0.010	31.001	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	MET	0	-0.039	-0.024	33.432	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	THR	0	-0.032	-0.024	35.757	0.007	0.007	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.876	0.943	38.011	0.113	0.113	0.000	0.000	0.000	0.000
93	A	109	THR	0	0.002	0.026	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.034	0.007	32.567	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	GLY	0	0.005	-0.013	30.998	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.073	0.046	31.838	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.859	0.925	32.314	0.152	0.152	0.000	0.000	0.000	0.000
98	A	114	ILE	0	-0.040	-0.021	28.562	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.011	-0.005	28.149	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.008	-0.001	31.199	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.837	-0.904	33.532	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.057	-0.022	27.121	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.026	-0.003	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.031	0.008	32.773	0.005	0.005	0.000	0.000	0.000	0.000
105	A	121	ALA	0	-0.004	-0.006	31.831	0.005	0.005	0.000	0.000	0.000	0.000
106	A	122	ALA	0	-0.032	-0.023	30.383	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	GLN	0	-0.067	-0.029	31.895	0.005	0.005	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.031	-0.009	34.737	0.008	0.008	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.881	-0.932	29.483	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.027	0.001	30.322	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	127	ASP	-1	-0.896	-0.946	25.448	-0.226	-0.226	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.042	-0.014	25.497	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.012	0.001	26.631	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	130	THR	0	-0.074	-0.035	23.298	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.023	0.006	22.346	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	132	TYR	0	0.005	-0.001	22.997	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.936	0.961	25.238	0.226	0.226	0.000	0.000	0.000	0.000
118	A	134	GLN	0	-0.045	-0.037	20.103	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.020	0.010	17.507	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	136	TYR	0	0.054	0.032	20.836	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	137	SER	0	0.022	0.009	23.997	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	138	ALA	0	-0.003	0.006	23.640	0.014	0.014	0.000	0.000	0.000	0.000
123	A	139	GLN	0	0.043	0.011	18.895	0.015	0.015	0.000	0.000	0.000	0.000
124	A	140	ARG	1	0.916	0.970	23.739	0.294	0.294	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.815	0.881	26.793	0.205	0.205	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.033	-0.001	24.728	0.017	0.017	0.000	0.000	0.000	0.000
127	A	143	LEU	0	0.050	0.021	23.545	0.012	0.012	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.028	0.019	26.917	0.016	0.016	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.045	-0.041	29.878	0.014	0.014	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.974	-0.976	25.358	-0.274	-0.274	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.858	0.916	29.554	0.169	0.169	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.007	-0.022	31.749	0.014	0.014	0.000	0.000	0.000	0.000
133	A	149	ARG	1	0.937	0.957	28.005	0.221	0.221	0.000	0.000	0.000	0.000
134	A	150	HIS	0	0.009	0.021	31.770	0.013	0.013	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.027	0.005	33.693	0.010	0.010	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.817	0.928	35.269	0.142	0.142	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.982	-0.986	32.673	-0.149	-0.149	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.055	-0.021	36.136	0.008	0.008	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.026	-0.006	39.017	0.006	0.006	0.000	0.000	0.000	0.000
140	A	156	GLN	0	-0.069	-0.054	39.956	0.000	0.000	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.012	-0.002	38.337	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.910	0.958	42.015	0.090	0.090	0.000	0.000	0.000	0.000
143	A	159	PRO	0	0.061	0.001	41.115	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.880	-0.939	41.023	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	161	VAL	0	-0.008	0.006	40.163	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.858	-0.931	36.682	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.007	-0.024	33.577	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.025	0.006	30.316	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.015	0.023	34.973	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.007	-0.001	37.590	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	VAL	0	-0.009	-0.007	32.634	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.836	-0.911	35.804	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	169	GLN	0	-0.033	-0.019	37.816	0.004	0.004	0.000	0.000	0.000	0.000
154	A	170	LEU	0	0.006	0.020	37.665	0.005	0.005	0.000	0.000	0.000	0.000
155	A	171	TRP	0	0.005	-0.009	34.223	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.015	0.003	36.555	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.042	0.026	37.655	0.004	0.004	0.000	0.000	0.000	0.000
158	A	174	VAL	0	-0.003	-0.004	37.916	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.017	-0.021	31.154	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	176	HIS	0	0.014	0.013	37.812	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	ARG	1	0.899	0.949	40.973	0.099	0.099	0.000	0.000	0.000	0.000
162	A	178	LEU	0	-0.050	-0.029	37.167	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.067	-0.040	36.570	0.000	0.000	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.050	-0.012	40.364	0.003	0.003	0.000	0.000	0.000	0.000
165	A	181	PRO	0	-0.021	-0.002	43.614	0.002	0.002	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.916	-0.948	45.924	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.965	-0.989	47.890	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	184	PRO	0	-0.014	-0.002	46.886	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.016	0.009	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.865	-0.940	43.910	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.819	-0.922	44.096	-0.103	-0.103	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.001	0.018	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.012	-0.006	42.212	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	VAL	0	0.017	0.004	40.923	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	THR	0	-0.025	-0.034	43.436	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	192	ALA	0	0.002	0.007	45.549	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.068	-0.018	41.430	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.015	0.007	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	195	THR	0	0.011	-0.001	43.768	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.010	0.000	47.290	0.005	0.005	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.042	-0.011	41.729	0.002	0.002	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.066	-0.036	41.941	0.001	0.001	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.820	-0.884	45.848	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.030	0.004	49.051	0.003	0.003	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.005	-0.014	50.658	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	CYS	0	-0.067	-0.026	53.190	0.003	0.003	0.000	0.000	0.000	0.000
187	A	203	PRO	0	0.018	0.004	56.184	0.000	0.000	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.976	0.997	55.565	0.055	0.055	0.000	0.000	0.000	0.000

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