FMO DATABASE

FMODB ID: LN999

Calculation Name: 3L9D-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: 3L9D

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8DU97

Base Structure: X-ray

Registration Date: 2023-09-23

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2416031.436526
FMO2-HF: Nuclear repulsion	2332586.701756
FMO2-HF: Total energy	-83444.734771
FMO2-MP2: Total energy	-83688.051432

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-13.726	-4.075	10.207	-4.201	-15.658	-0.028

Interaction energy analysis for fragmet #1(A:1: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 : -0.003

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	3	TRP	0	0.041	-0.019	2.616	-4.453	1.760	5.045	-2.676	-8.582	-0.015
4	A	4	GLU	-1	-0.942	-0.961	4.210	-1.047	-1.225	0.030	0.387	-0.238	0.000
5	A	5	GLU	-1	-0.866	-0.919	6.587	0.214	0.214	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.009	-0.008	2.565	-3.625	-2.472	2.995	-0.896	-3.253	-0.011
7	A	7	LEU	0	-0.010	-0.032	4.529	-0.323	-0.196	-0.001	-0.014	-0.113	0.000
8	A	8	ASP	-1	-0.883	-0.918	6.799	-0.208	-0.208	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.060	0.025	8.070	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.009	-0.007	5.971	0.218	0.218	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.032	-0.025	10.601	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.018	-0.017	12.768	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.029	0.028	13.723	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.016	-0.016	14.003	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.013	16.311	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.805	-0.895	18.041	-0.167	-0.167	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.008	-0.007	17.101	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.852	0.941	18.869	0.242	0.242	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.026	-0.010	22.700	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.859	0.932	20.945	0.157	0.157	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.047	0.026	21.536	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.877	0.921	25.291	0.149	0.149	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.002	28.478	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.015	0.028	28.547	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.841	0.917	31.699	0.090	0.090	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.922	0.953	31.882	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.045	-0.026	32.360	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.035	0.012	34.613	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.893	0.961	37.246	0.069	0.069	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.917	0.966	38.474	0.062	0.062	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.010	0.004	39.881	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.851	0.921	42.580	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.935	0.979	38.977	0.058	0.058	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.048	0.009	37.699	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.066	-0.052	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.006	0.012	33.601	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.015	0.008	28.352	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.751	-0.851	32.040	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.053	-0.043	27.988	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.032	0.026	23.560	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.045	-0.015	23.029	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.090	0.031	19.163	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.881	0.937	15.489	0.323	0.323	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.090	0.062	9.406	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.796	0.911	9.825	0.578	0.578	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.005	-0.013	9.811	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.101	0.050	5.976	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.795	-0.895	7.556	-0.663	-0.663	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.032	-0.021	10.257	0.058	0.058	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.002	0.000	4.666	-0.034	0.043	-0.001	-0.002	-0.074	0.000
51	A	51	LYS	1	0.883	0.925	5.350	0.800	0.800	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.770	-0.866	7.706	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.796	0.875	10.423	0.310	0.310	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.023	0.006	4.564	-0.470	-0.305	-0.001	-0.023	-0.140	0.000
55	A	55	VAL	0	0.004	0.003	9.134	0.116	0.116	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.013	-0.019	11.905	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.784	0.876	12.024	0.359	0.359	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.033	0.035	12.896	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.009	7.655	0.081	0.081	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.913	0.945	7.943	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.898	0.919	2.429	-5.730	-4.469	1.078	-0.463	-1.876	0.001
62	A	62	GLU	-1	-0.799	-0.900	3.459	-0.001	0.666	0.026	-0.322	-0.372	-0.002
63	A	63	ASN	0	-0.040	-0.029	5.888	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.032	-0.016	2.557	-0.435	-0.269	1.036	-0.192	-1.010	-0.001
65	A	65	THR	0	-0.004	-0.009	6.420	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.064	-0.031	8.233	0.143	0.143	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.773	-0.860	10.090	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.130	-0.061	8.091	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.038	-0.002	10.440	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.734	-0.831	12.145	-0.424	-0.424	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.002	0.012	6.268	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.028	0.019	10.007	0.040	0.040	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.023	0.016	12.658	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.037	-0.041	15.966	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.877	0.938	19.543	0.185	0.185	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.003	0.006	23.059	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.031	-0.001	25.566	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.010	-0.004	29.278	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.021	-0.024	32.609	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.034	0.019	36.173	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.016	-0.004	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.764	-0.834	35.351	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.704	-0.839	34.976	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.007	-0.012	30.060	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.003	-0.009	31.478	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.859	-0.921	33.447	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.072	-0.049	28.288	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.005	0.006	27.732	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.837	-0.908	29.465	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.072	-0.043	30.899	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.052	-0.035	24.605	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.808	0.869	26.815	0.078	0.078	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.050	-0.012	28.611	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.762	0.857	25.492	0.121	0.121	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.967	0.962	26.536	0.072	0.072	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.789	-0.849	23.811	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.019	0.001	20.924	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.852	0.942	21.174	0.127	0.127	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.025	0.019	21.212	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.029	-0.017	17.093	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.006	0.006	19.001	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.762	-0.828	22.704	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.855	0.914	19.416	0.157	0.157	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.746	-0.844	25.777	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.018	-0.016	23.770	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.020	-0.019	29.241	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.013	-0.033	32.239	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.060	-0.005	30.861	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.053	-0.017	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.796	0.918	33.820	0.066	0.066	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.036	0.033	36.895	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.033	-0.015	36.245	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.026	0.006	32.344	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.022	-0.044	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.806	0.903	29.353	0.075	0.075	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.020	-0.026	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.016	-0.016	26.831	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.045	-0.026	20.454	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.037	0.012	22.415	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.015	0.000	16.683	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.005	-0.015	18.157	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.807	-0.908	16.631	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.048	-0.080	15.915	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.014	0.011	15.648	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.009	13.109	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.829	-0.914	15.327	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.033	0.035	12.427	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.007	-0.014	15.664	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.039	-0.012	13.401	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.054	0.030	15.532	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.041	-0.029	15.395	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.816	0.912	10.677	0.106	0.106	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.034	0.026	13.448	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.019	0.001	10.110	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.005	0.014	11.682	0.096	0.096	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.018	-0.014	12.488	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.809	-0.877	15.052	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.040	-0.023	17.493	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.009	0.001	20.045	0.031	0.031	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.003	0.002	23.176	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.805	0.887	23.595	0.153	0.153	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.040	-0.023	29.029	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.015	-0.013	31.020	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.024	0.025	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.017	0.035	29.768	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.011	0.006	26.020	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.003	0.022	27.795	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.055	0.021	28.382	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.015	0.019	25.813	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.060	-0.049	24.197	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.014	0.022	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.841	-0.919	25.657	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.027	0.019	18.349	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.043	-0.037	22.714	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.036	-0.019	24.132	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.066	-0.041	23.076	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.017	0.003	17.198	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.886	0.951	21.741	0.091	0.091	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.017	-0.024	24.633	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.040	0.031	20.379	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.018	23.298	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.961	-0.964	25.444	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.075	-0.054	26.978	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.020	0.010	30.625	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.746	-0.854	34.064	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.800	-0.877	37.072	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.036	0.014	31.245	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.901	0.949	33.250	0.046	0.046	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.852	0.906	34.228	0.042	0.042	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.866	0.924	35.611	0.055	0.055	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.027	0.033	29.953	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.822	-0.907	33.891	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.009	0.010	35.748	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.012	-0.032	34.995	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.054	-0.014	33.698	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.868	0.920	35.225	0.054	0.054	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.008	0.002	38.808	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.004	-0.007	34.878	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.028	0.014	36.214	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.011	-0.010	37.832	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.014	0.010	38.055	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.760	-0.855	35.369	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.820	-0.913	38.824	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.845	-0.904	41.460	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.030	-0.009	41.087	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.752	0.828	39.399	0.058	0.058	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.071	-0.039	42.527	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.020	0.016	45.830	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.814	0.879	41.430	0.052	0.052	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.896	-0.940	44.253	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.877	-0.924	46.411	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.035	0.016	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.767	0.880	39.551	0.060	0.060	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.930	-0.966	44.648	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.025	0.005	48.079	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.081	-0.049	41.491	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.046	-0.027	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.039	0.033	46.276	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.011	0.015	42.190	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:1:MET)