FMO DATABASE

FMODB ID: 6Y56Z

Calculation Name: 3U0V-A-Xray372

Preferred Name: Lysophospholipase-like protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0V

Chain ID: A

ChEMBL ID: CHEMBL2189133

UniProt ID: Q5VWZ2

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2808281.085222
FMO2-HF: Nuclear repulsion	2720161.790984
FMO2-HF: Total energy	-88119.294238
FMO2-MP2: Total energy	-88373.388621

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-10.666	-2.179	12.455	-6.161	-14.783	-0.026

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.017

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	11	ARG	1	0.800	0.868	2.531	-0.374	3.399	0.575	-1.809	-2.539	-0.002
4	A	12	CYS	0	-0.074	-0.010	5.334	0.206	0.263	-0.001	-0.005	-0.051	0.000
5	A	13	ILE	0	0.009	0.009	7.997	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.002	0.000	10.863	0.070	0.070	0.000	0.000	0.000	0.000
7	A	15	SER	0	-0.004	-0.002	14.381	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	16	PRO	0	-0.035	0.003	16.159	0.010	0.010	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.000	0.002	19.082	0.008	0.008	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.021	0.005	22.299	0.015	0.015	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.940	0.976	21.345	0.124	0.124	0.000	0.000	0.000	0.000
12	A	20	HIS	0	0.012	-0.002	13.850	0.029	0.029	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.047	-0.028	19.101	0.006	0.006	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.031	0.020	16.769	0.007	0.007	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.040	-0.053	11.490	0.025	0.025	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.003	0.022	12.791	0.018	0.018	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.005	0.006	6.386	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	26	PHE	0	0.038	0.007	8.718	0.051	0.051	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.046	-0.019	5.481	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	28	HIS	0	0.026	-0.001	7.016	0.013	0.013	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.087	0.050	10.031	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.031	-0.028	11.252	0.006	0.006	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.002	0.012	11.329	0.002	0.002	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.833	-0.900	11.308	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.040	-0.025	8.308	0.037	0.037	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.026	-0.013	7.203	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.028	-0.001	8.355	0.015	0.015	0.000	0.000	0.000	0.000
28	A	36	GLY	0	-0.008	0.017	11.212	0.023	0.023	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.100	0.049	10.592	0.008	0.008	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.753	0.857	12.419	0.188	0.188	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.038	-0.040	14.119	0.016	0.016	0.000	0.000	0.000	0.000
32	A	40	TRP	0	0.048	0.057	15.929	0.010	0.010	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.002	-0.021	14.702	0.009	0.009	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.937	0.983	18.404	0.097	0.097	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.041	-0.026	20.349	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.025	-0.010	21.337	0.006	0.006	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.031	-0.029	20.994	0.003	0.003	0.000	0.000	0.000	0.000
38	A	46	ASN	0	-0.081	-0.025	24.276	0.008	0.008	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.000	0.005	23.871	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.801	-0.885	18.560	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.010	0.014	16.242	0.007	0.007	0.000	0.000	0.000	0.000
42	A	50	THR	0	-0.025	-0.011	18.158	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	51	PHE	0	0.016	-0.017	17.099	0.013	0.013	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.073	0.034	20.996	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	HIS	0	-0.044	-0.042	21.021	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.006	0.017	15.862	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.868	0.940	10.851	0.567	0.567	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.004	-0.001	11.687	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.016	-0.010	6.299	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.025	0.017	7.804	0.028	0.028	0.000	0.000	0.000	0.000
51	A	59	PRO	0	0.031	0.007	2.241	-0.806	-0.266	1.377	-0.609	-1.309	0.001
52	A	60	THR	0	-0.007	-0.015	2.967	-0.299	0.406	0.039	-0.161	-0.583	0.000
53	A	61	ALA	0	0.002	0.021	2.543	-2.539	-0.601	1.152	-1.255	-1.835	-0.017
54	A	62	PRO	0	-0.003	-0.021	2.132	-0.238	-0.947	3.582	-0.762	-2.111	0.001
55	A	63	PRO	0	-0.001	0.003	4.901	-0.304	-0.259	-0.001	-0.009	-0.035	0.000
56	A	64	ARG	1	0.901	0.951	8.520	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.035	0.025	10.728	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	66	TYR	0	0.021	0.012	13.356	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.030	-0.027	15.246	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.062	-0.021	17.225	0.002	0.002	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.058	-0.020	16.071	0.003	0.003	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.943	0.964	19.558	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	71	GLY	0	-0.003	0.004	18.085	0.005	0.005	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.006	0.012	17.688	0.022	0.022	0.000	0.000	0.000	0.000
65	A	73	ILE	0	-0.031	-0.018	12.281	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.037	0.005	12.359	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.013	-0.010	7.554	0.141	0.141	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.045	-0.041	8.640	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	77	TRP	0	0.037	-0.010	3.085	-0.828	0.044	0.118	-0.177	-0.813	0.001
70	A	78	PHE	0	0.001	-0.018	7.595	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.792	-0.856	10.361	0.060	0.060	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.915	0.955	13.721	0.068	0.068	0.000	0.000	0.000	0.000
73	A	81	PHE	0	0.009	-0.005	17.099	0.017	0.017	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.947	0.966	20.562	0.020	0.020	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.018	0.014	18.932	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	84	THR	0	0.046	0.021	22.030	0.002	0.002	0.000	0.000	0.000	0.000
77	A	85	ASN	0	0.029	0.010	22.666	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.927	-0.950	24.232	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	87	CYS	0	-0.035	-0.017	21.876	0.009	0.009	0.000	0.000	0.000	0.000
80	A	88	PRO	0	0.046	0.033	22.151	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.745	-0.859	17.394	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	90	HIS	0	0.030	0.032	15.135	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.052	0.018	14.826	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.870	-0.929	14.428	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.063	-0.050	11.072	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.020	0.004	9.837	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.777	-0.889	10.190	-0.298	-0.298	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.034	-0.013	7.343	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.024	-0.018	3.789	-0.921	-0.384	0.047	-0.125	-0.459	0.000
90	A	98	CYS	0	-0.020	0.000	5.736	-0.311	-0.311	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.038	-0.001	7.642	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.020	-0.006	2.158	-0.507	-0.939	3.123	-0.534	-2.156	-0.007
93	A	101	LEU	0	-0.040	-0.029	2.275	-1.161	-1.091	1.958	-0.413	-1.615	-0.002
94	A	102	THR	0	0.009	0.011	4.145	0.125	0.182	0.000	-0.013	-0.045	0.000
95	A	103	ASP	-1	-0.825	-0.899	5.593	-0.817	-0.817	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.061	-0.011	2.670	-0.932	0.071	0.487	-0.284	-1.206	-0.001
97	A	105	ILE	0	-0.037	-0.038	4.832	0.334	0.365	-0.001	-0.005	-0.026	0.000
98	A	106	ASP	-1	-0.879	-0.946	8.131	-0.430	-0.430	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.883	-0.924	5.404	-1.892	-1.892	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.761	-0.853	8.807	-0.473	-0.473	0.000	0.000	0.000	0.000
101	A	109	VAL	0	-0.013	-0.016	10.810	0.106	0.106	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.883	0.961	12.432	0.315	0.315	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.020	-0.009	12.790	0.071	0.071	0.000	0.000	0.000	0.000
104	A	112	GLY	0	-0.054	-0.018	15.060	0.035	0.035	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.065	-0.012	14.094	0.035	0.035	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.962	0.975	15.180	0.179	0.179	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.981	0.987	13.138	0.380	0.380	0.000	0.000	0.000	0.000
108	A	116	ASN	0	0.000	-0.009	15.828	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.800	0.881	17.218	0.230	0.230	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.056	0.029	11.066	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.010	0.023	13.669	0.025	0.025	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.010	-0.007	9.227	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.083	0.004	11.028	0.047	0.047	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.032	-0.010	10.613	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.023	0.016	12.123	0.022	0.022	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.018	0.004	13.433	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	125	MET	0	-0.080	-0.021	11.138	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.076	0.033	9.862	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.023	0.010	10.710	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	128	CYS	0	-0.016	-0.005	13.570	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.018	0.018	7.394	0.011	0.011	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.005	0.006	10.627	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	131	MET	0	0.003	0.000	11.472	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	HIS	0	-0.019	-0.001	12.161	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	LEU	0	0.007	0.010	7.234	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.017	-0.014	11.322	0.010	0.010	0.000	0.000	0.000	0.000
127	A	135	TYR	0	-0.033	-0.038	14.250	0.014	0.014	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.804	0.890	14.299	0.255	0.255	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.026	-0.011	12.476	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	138	HIS	0	0.011	0.005	10.328	0.043	0.043	0.000	0.000	0.000	0.000
131	A	139	GLN	0	-0.029	-0.039	14.829	0.006	0.006	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.842	-0.923	16.964	-0.273	-0.273	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.075	-0.034	13.311	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.009	-0.012	16.468	0.027	0.027	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.006	-0.015	17.098	0.028	0.028	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.009	0.001	14.399	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.005	0.008	13.099	0.024	0.024	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.003	-0.003	15.132	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.024	0.003	16.366	0.016	0.016	0.000	0.000	0.000	0.000
140	A	148	SER	0	0.071	0.039	17.325	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.028	-0.023	15.978	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.037	-0.025	18.451	0.008	0.008	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.008	-0.006	17.129	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	152	ASN	0	-0.055	-0.043	19.411	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.897	0.928	21.769	0.055	0.055	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.032	-0.021	24.083	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.035	-0.019	18.766	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.024	-0.016	18.005	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.007	-0.006	16.928	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	TYR	0	0.020	0.002	19.406	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.023	-0.010	22.887	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.001	0.003	19.870	0.005	0.005	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.000	0.003	21.149	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	GLN	0	-0.015	0.004	23.591	0.006	0.006	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.896	0.945	23.903	0.115	0.115	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.011	0.009	23.106	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.012	-0.008	25.519	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.019	0.020	25.779	0.005	0.005	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.030	-0.022	24.936	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.020	0.023	21.711	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	169	PRO	0	-0.021	-0.007	17.733	0.010	0.010	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.868	-0.925	20.618	-0.137	-0.137	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.023	-0.012	18.606	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.007	-0.005	19.838	0.017	0.017	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.044	0.016	19.593	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	174	CYS	0	-0.044	0.014	20.991	0.011	0.011	0.000	0.000	0.000	0.000
167	A	175	HIS	0	0.001	-0.021	21.850	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.046	0.034	24.151	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.030	-0.054	26.464	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	ALA	0	-0.011	0.002	29.178	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.790	-0.893	23.252	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.915	-0.959	26.843	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.122	-0.041	21.426	0.005	0.005	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.049	-0.031	19.840	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.064	0.045	23.372	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.038	0.027	25.893	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	185	SER	0	0.039	0.017	27.305	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	186	TRP	0	0.018	0.010	23.160	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.032	0.021	23.178	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.858	-0.934	24.172	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.852	-0.902	26.776	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.024	-0.005	20.783	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.016	-0.035	23.761	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.004	-0.008	25.374	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	MET	0	-0.018	-0.005	25.290	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.022	-0.011	20.717	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.968	0.995	24.940	0.088	0.088	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.107	-0.059	28.018	0.003	0.003	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.030	-0.013	24.774	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.024	0.027	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.034	-0.003	22.201	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.009	-0.006	25.203	0.011	0.011	0.000	0.000	0.000	0.000
193	A	201	THR	0	0.009	-0.008	23.615	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.875	0.951	24.503	0.123	0.123	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.014	0.015	24.354	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.042	-0.028	25.150	0.011	0.011	0.000	0.000	0.000	0.000
197	A	205	SER	0	0.047	0.017	26.157	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.034	-0.027	25.136	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.061	0.018	29.057	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	ASN	0	-0.061	-0.044	31.529	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.004	0.036	25.436	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	TYR	0	-0.035	-0.033	26.670	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	HIS	0	-0.082	-0.044	19.127	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.875	-0.944	21.102	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.004	0.019	16.811	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.029	0.008	21.188	0.011	0.011	0.000	0.000	0.000	0.000
207	A	215	LYS	1	1.039	1.008	23.675	0.063	0.063	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.035	-0.016	25.494	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.819	-0.917	21.097	-0.126	-0.126	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.016	-0.006	18.268	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.911	-0.953	21.943	-0.108	-0.108	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.063	-0.039	24.856	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.036	0.024	17.158	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.940	0.974	21.007	0.130	0.130	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.009	0.005	22.007	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.000	-0.001	19.018	0.005	0.005	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.006	0.008	17.215	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.027	-0.016	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.111	-0.051	23.476	0.005	0.005	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.860	0.941	20.539	0.169	0.169	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.062	-0.023	16.640	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	230	PRO	0	-0.014	0.020	21.297	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)