FMO DATABASE

FMODB ID: LZ2M9

Calculation Name: 2QG3-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: 2QG3

Chain ID: A

ChEMBL ID:
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UniProt ID: O28220

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	195
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2072585.821521
FMO2-HF: Nuclear repulsion	1995918.022261
FMO2-HF: Total energy	-76667.79926
FMO2-MP2: Total energy	-76892.414309

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:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

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.
-9.307	-3.45	4.679	-3.867	-6.67	-0.035

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.002

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	4	GLU	-1	-0.728	-0.850	3.704	-2.384	-0.495	-0.011	-0.775	-1.103	0.000
4	A	5	GLN	0	-0.049	-0.028	2.268	-4.374	-3.358	2.628	-1.468	-2.176	-0.021
5	A	6	PHE	0	0.026	0.005	2.887	0.582	1.670	0.104	-0.329	-0.864	0.000
6	A	7	LYS	1	0.861	0.939	4.857	1.383	1.518	-0.001	-0.012	-0.123	0.000
7	A	8	LYS	1	0.992	0.992	7.684	1.553	1.553	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.860	-0.892	7.812	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.912	0.953	7.813	0.539	0.539	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.046	0.035	10.701	0.123	0.123	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.841	0.889	12.207	0.594	0.594	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.015	-0.007	13.508	0.073	0.073	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.020	-0.046	14.793	0.055	0.055	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.019	0.002	16.482	0.042	0.042	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.814	-0.887	18.188	-0.170	-0.170	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.036	-0.008	19.236	0.032	0.032	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.845	0.903	20.708	0.264	0.264	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.037	-0.023	22.216	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.059	-0.033	22.771	0.036	0.036	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.892	0.937	25.720	0.147	0.147	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.845	0.928	23.431	0.127	0.127	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.001	-0.012	21.400	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.727	-0.834	24.099	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.020	-0.006	25.980	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.759	-0.840	28.065	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.011	0.002	22.441	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.003	-0.003	23.163	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.858	-0.900	22.866	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.053	0.025	21.282	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.029	-0.024	18.407	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.801	-0.860	18.150	-0.296	-0.296	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.020	0.027	19.054	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.009	0.002	14.887	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.010	-0.035	14.010	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.053	-0.020	14.909	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.024	0.022	15.044	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.822	-0.906	10.806	-0.491	-0.491	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.834	-0.945	9.967	-0.406	-0.406	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.010	0.001	9.778	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.022	-0.001	8.283	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.013	0.026	11.127	0.039	0.039	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.060	-0.040	9.248	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.005	-0.007	13.405	0.049	0.049	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.021	-0.004	17.144	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.073	-0.005	20.282	0.014	0.014	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.000	-0.035	24.013	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.019	0.011	26.361	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.898	0.920	26.657	0.062	0.062	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.023	0.020	31.592	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.020	-0.013	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.019	0.020	36.151	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.047	-0.028	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.706	-0.845	38.109	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.051	-0.035	35.616	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.774	-0.877	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.824	0.893	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.051	0.032	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.002	-0.008	33.449	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.832	-0.902	32.937	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.902	0.941	30.047	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.005	0.027	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.082	-0.044	33.914	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.036	-0.021	33.751	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.035	0.013	36.164	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.029	-0.023	31.352	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.020	0.021	36.777	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.047	0.019	38.713	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.845	0.929	31.563	0.071	0.071	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.007	0.001	35.320	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.020	-0.037	28.204	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.859	-0.931	32.581	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.049	-0.026	35.459	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.014	-0.006	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.831	-0.924	40.862	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.020	-0.017	44.460	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.038	0.010	46.388	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.830	-0.895	42.550	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.013	-0.008	41.287	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.011	-0.004	43.751	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.848	-0.904	45.849	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.028	0.001	42.105	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.002	-0.010	44.244	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.005	0.008	45.431	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.744	0.855	42.532	0.032	0.032	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.056	-0.030	44.644	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.833	0.898	44.946	0.018	0.018	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.756	0.874	40.398	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.027	0.015	43.070	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.050	0.038	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.013	-0.014	38.650	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.022	0.024	39.065	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.042	-0.043	33.262	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.021	-0.008	31.859	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.056	-0.036	28.154	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.025	0.018	26.777	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.001	0.002	25.306	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.072	-0.024	20.372	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.037	0.015	17.112	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.774	0.867	14.033	0.142	0.142	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.066	0.022	12.004	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.009	0.011	6.837	0.039	0.039	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.038	-0.013	7.848	0.059	0.059	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.793	0.873	5.867	-0.302	-0.302	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.023	-0.017	6.443	0.114	0.114	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.050	0.017	8.737	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.012	0.003	11.358	0.026	0.026	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.067	0.032	11.045	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.026	0.007	11.089	0.009	0.009	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.909	0.946	12.988	0.083	0.083	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.027	0.026	16.057	0.018	0.018	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.038	0.023	14.295	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.034	-0.007	16.403	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.023	0.000	18.603	0.015	0.015	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.080	0.053	20.279	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.026	0.014	20.120	0.010	0.010	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.061	-0.049	21.803	0.021	0.021	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.028	0.009	24.484	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.019	0.031	25.135	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.052	0.021	26.441	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.055	-0.010	23.377	0.009	0.009	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.851	0.924	23.961	0.053	0.053	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.909	0.934	23.486	0.042	0.042	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.006	-0.003	19.566	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.015	-0.008	17.832	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.026	-0.011	11.326	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.003	0.017	13.279	0.027	0.027	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.003	-0.007	9.505	0.049	0.049	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.039	0.008	8.983	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.034	0.009	4.722	-0.152	-0.087	-0.001	-0.005	-0.059	0.000
130	A	131	ASN	0	0.014	-0.007	2.501	-6.095	-4.486	1.961	-1.276	-2.293	-0.014
131	A	132	TYR	0	0.025	0.004	4.961	0.187	0.242	-0.001	-0.002	-0.052	0.000
132	A	133	VAL	0	0.013	0.001	8.403	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.002	0.009	10.463	0.093	0.093	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.860	-0.920	13.828	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.026	0.015	16.835	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.059	0.026	19.706	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.019	-0.004	22.920	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.008	0.001	26.547	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.836	-0.899	26.754	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	141	DAR	1	0.763	0.872	28.150	0.033	0.033	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.007	0.032	33.130	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.814	-0.933	33.472	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.004	0.004	36.907	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.013	0.011	40.655	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.003	-0.016	43.170	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.046	0.014	45.552	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.843	-0.909	46.097	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.797	0.887	47.726	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.043	0.039	49.068	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.041	-0.013	50.534	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.007	0.004	48.221	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.025	-0.011	46.792	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.048	-0.013	47.570	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.818	-0.907	50.682	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.863	-0.949	50.931	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.016	0.024	50.805	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.000	-0.014	44.986	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.018	0.004	45.367	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.072	0.016	45.890	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.100	-0.020	44.935	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.013	-0.003	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.022	0.019	41.477	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.895	0.931	41.420	0.022	0.022	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.001	0.003	38.453	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.004	-0.009	37.449	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.041	0.006	36.701	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.852	-0.905	37.514	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.868	0.935	34.000	0.033	0.033	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.022	0.021	31.585	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.001	0.005	32.721	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.875	0.919	33.542	0.035	0.035	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.037	-0.022	29.606	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.794	0.869	28.939	0.078	0.078	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.848	-0.907	30.184	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.774	0.893	27.010	0.061	0.061	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.026	-0.013	24.234	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.048	0.037	26.134	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.905	0.929	27.996	0.061	0.061	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.053	-0.029	20.579	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.026	-0.028	23.777	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.868	-0.939	25.109	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.032	-0.001	24.548	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.041	-0.029	19.163	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.787	-0.876	22.659	-0.136	-0.136	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.050	-0.031	25.178	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.044	-0.023	20.424	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.064	-0.041	19.985	0.010	0.010	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.810	0.865	23.263	0.121	0.121	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.941	-0.950	25.895	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.006	-0.005	26.637	0.012	0.012	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.044	-0.020	28.187	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.061	-0.033	29.069	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.056	-0.032	30.309	0.008	0.008	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.012	0.008	28.476	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.926	-0.954	27.736	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)