FMO DATABASE

FMODB ID: ZV9YN

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	OptHSide
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	-2807726.537799
FMO2-HF: Nuclear repulsion	2719605.383223
FMO2-HF: Total energy	-88121.154576
FMO2-MP2: Total energy	-88374.953095

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.
-11.203	-1.886	9.972	-5.311	-13.978	-0.016

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 : 0.013 / q_NPA : 0.009

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	0.806	0.870	2.642	-0.285	3.111	0.393	-1.597	-2.192	-0.001
4	A	12	CYS	0	-0.088	-0.027	5.366	0.229	0.279	-0.001	-0.004	-0.045	0.000
5	A	13	ILE	0	0.007	0.002	7.779	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	14	VAL	0	-0.012	-0.002	10.954	0.069	0.069	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.002	-0.003	14.463	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	16	PRO	0	-0.043	0.001	16.300	0.009	0.009	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.002	-0.001	19.157	0.007	0.007	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.022	0.011	22.379	0.015	0.015	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.943	0.973	21.421	0.111	0.111	0.000	0.000	0.000	0.000
12	A	20	HIS	0	0.000	-0.007	14.080	0.020	0.020	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.043	-0.029	19.287	0.008	0.008	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.036	0.017	16.977	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.018	-0.027	11.640	0.021	0.021	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.001	0.016	12.715	0.018	0.018	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.006	0.013	6.307	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	26	PHE	0	0.030	0.002	8.949	0.050	0.050	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.038	-0.023	5.266	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	28	HIS	0	0.028	0.013	7.040	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.090	0.053	9.679	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.033	-0.032	11.276	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.000	0.012	11.451	0.011	0.011	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.813	-0.885	11.404	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.050	-0.049	8.464	0.007	0.007	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.037	0.005	7.232	0.020	0.020	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.017	-0.016	8.377	0.035	0.035	0.000	0.000	0.000	0.000
28	A	36	GLY	0	-0.008	0.015	11.233	0.034	0.034	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.097	0.049	10.608	0.017	0.017	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.799	0.886	12.441	0.223	0.223	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.048	-0.041	14.149	0.022	0.022	0.000	0.000	0.000	0.000
32	A	40	TRP	0	0.057	0.061	15.748	0.012	0.012	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.008	-0.018	14.767	0.015	0.015	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.834	0.916	18.439	0.130	0.130	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.022	-0.014	20.380	0.008	0.008	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.037	-0.017	21.350	0.008	0.008	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.019	-0.025	21.103	0.006	0.006	0.000	0.000	0.000	0.000
38	A	46	ASN	0	-0.092	-0.031	24.273	0.009	0.009	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.014	0.014	23.917	0.006	0.006	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.761	-0.845	18.497	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.028	0.028	16.616	0.010	0.010	0.000	0.000	0.000	0.000
42	A	50	THR	0	-0.010	-0.010	18.358	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	51	PHE	0	0.036	-0.004	17.366	0.014	0.014	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.086	0.048	20.992	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	53	HIS	0	-0.036	-0.037	21.149	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.004	0.011	15.670	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.834	0.908	11.080	0.503	0.503	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.017	0.003	11.794	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.019	-0.008	6.137	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.035	0.018	7.915	0.042	0.042	0.000	0.000	0.000	0.000
51	A	59	PRO	0	0.015	0.004	2.257	-0.887	-0.353	1.383	-0.542	-1.375	0.003
52	A	60	THR	0	-0.008	-0.021	2.986	-0.225	0.492	0.038	-0.166	-0.588	0.000
53	A	61	ALA	0	-0.009	0.005	2.593	-3.413	-1.198	0.863	-1.261	-1.817	-0.016
54	A	62	PRO	0	0.006	-0.009	2.392	-0.463	-0.527	2.646	-0.518	-2.064	0.004
55	A	63	PRO	0	-0.003	0.008	4.577	-0.256	-0.204	-0.001	-0.013	-0.038	0.000
56	A	64	ARG	1	0.867	0.920	8.255	0.048	0.048	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.062	0.041	10.548	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	66	TYR	0	0.017	0.016	13.170	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.026	-0.009	15.093	0.011	0.011	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.056	-0.020	17.107	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.057	-0.020	15.778	0.004	0.004	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.946	0.967	19.453	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	71	GLY	0	-0.002	0.003	17.877	0.007	0.007	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.004	0.013	17.429	0.020	0.020	0.000	0.000	0.000	0.000
65	A	73	ILE	0	-0.035	-0.024	12.057	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.040	0.012	12.123	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.014	-0.010	7.719	0.126	0.126	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.042	-0.036	8.552	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	77	TRP	0	0.033	-0.016	2.470	-0.858	-0.121	0.607	-0.200	-1.145	0.001
70	A	78	PHE	0	-0.004	-0.012	7.646	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.779	-0.876	10.350	0.016	0.016	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.882	0.933	13.658	0.101	0.101	0.000	0.000	0.000	0.000
73	A	81	PHE	0	0.021	0.002	17.075	0.016	0.016	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.941	0.960	20.509	0.032	0.032	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.017	0.016	18.985	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	84	THR	0	0.045	0.015	22.068	0.003	0.003	0.000	0.000	0.000	0.000
77	A	85	ASN	0	0.000	-0.005	22.638	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.905	-0.938	24.000	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	87	CYS	0	-0.071	-0.021	22.813	0.007	0.007	0.000	0.000	0.000	0.000
80	A	88	PRO	0	0.077	0.040	22.240	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.738	-0.844	17.108	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	90	HIS	0	0.033	0.030	15.183	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.040	0.012	14.836	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.889	-0.933	14.454	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.040	-0.043	10.941	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.019	0.006	9.828	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.744	-0.852	10.004	-0.279	-0.279	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.027	-0.010	7.371	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.022	-0.011	4.004	-0.879	-0.368	0.033	-0.114	-0.430	0.000
90	A	98	CYS	0	-0.028	-0.011	5.684	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.054	-0.004	7.820	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.027	-0.001	2.270	-0.683	-0.783	2.551	-0.433	-2.018	-0.006
93	A	101	LEU	0	-0.053	-0.032	2.475	-1.095	-0.679	1.132	-0.267	-1.281	-0.001
94	A	102	THR	0	0.003	-0.007	4.451	0.103	0.143	-0.001	-0.009	-0.029	0.000
95	A	103	ASP	-1	-0.818	-0.897	5.502	-0.709	-0.709	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.053	-0.013	2.531	-0.764	0.049	0.329	-0.187	-0.956	0.000
97	A	105	ILE	0	-0.035	-0.036	5.439	0.253	0.253	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.873	-0.943	8.558	-0.332	-0.332	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.872	-0.903	5.282	-1.573	-1.573	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.762	-0.842	8.928	-0.449	-0.449	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.006	-0.005	11.344	0.088	0.088	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.885	0.963	12.259	0.256	0.256	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.062	-0.036	12.628	0.054	0.054	0.000	0.000	0.000	0.000
104	A	112	GLY	0	-0.036	-0.011	15.347	0.028	0.028	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.074	-0.021	14.511	0.028	0.028	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.971	0.981	15.630	0.152	0.152	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.965	0.956	13.376	0.305	0.305	0.000	0.000	0.000	0.000
108	A	116	ASN	0	0.009	-0.006	16.145	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.788	0.893	17.488	0.206	0.206	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.046	0.025	11.128	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.013	0.032	13.680	0.023	0.023	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.013	-0.012	9.224	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.087	0.011	11.235	0.042	0.042	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.027	-0.008	10.757	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.011	0.007	12.107	0.024	0.024	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.014	-0.002	13.130	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	125	MET	0	-0.091	-0.021	10.939	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.074	0.030	9.609	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.025	0.011	10.468	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	128	CYS	0	-0.017	-0.006	13.485	0.008	0.008	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.030	0.013	7.140	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.007	0.002	10.503	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	131	MET	0	-0.009	-0.001	11.393	0.008	0.008	0.000	0.000	0.000	0.000
124	A	132	HIS	0	-0.016	-0.009	12.215	0.001	0.001	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.006	0.003	7.486	0.008	0.008	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.019	-0.010	11.387	0.012	0.012	0.000	0.000	0.000	0.000
127	A	135	TYR	0	-0.031	-0.054	14.377	0.013	0.013	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.792	0.871	14.126	0.235	0.235	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.045	-0.017	12.664	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	HIS	0	0.019	0.018	10.660	0.040	0.040	0.000	0.000	0.000	0.000
131	A	139	GLN	0	-0.035	-0.040	15.105	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.831	-0.899	17.031	-0.242	-0.242	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.059	-0.026	13.313	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.013	-0.008	16.563	0.023	0.023	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.003	-0.024	17.054	0.024	0.024	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.012	0.002	14.663	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.016	-0.003	13.480	0.022	0.022	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.008	0.001	15.262	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.004	0.011	16.300	0.017	0.017	0.000	0.000	0.000	0.000
140	A	148	SER	0	0.057	0.039	17.134	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.035	-0.030	16.430	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.007	-0.004	18.212	0.009	0.009	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.006	-0.009	16.588	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	152	ASN	0	-0.050	-0.039	19.413	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.875	0.914	21.451	0.060	0.060	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.019	-0.013	23.800	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.027	-0.019	18.464	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.033	-0.011	17.886	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.003	0.001	16.842	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.007	-0.010	19.325	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.035	-0.014	22.713	0.006	0.006	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.016	0.005	19.951	0.005	0.005	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.004	0.009	21.186	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	GLN	0	-0.025	-0.004	23.629	0.007	0.007	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.894	0.945	24.017	0.100	0.100	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.009	0.011	23.280	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.017	-0.015	25.658	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.021	0.023	26.023	0.005	0.005	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.049	-0.030	25.358	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.043	0.032	21.825	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	169	PRO	0	-0.027	-0.004	17.875	0.008	0.008	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.810	-0.876	20.704	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.001	0.002	18.504	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.003	0.005	20.050	0.015	0.015	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.038	0.015	19.737	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	174	CYS	0	-0.047	0.012	20.976	0.011	0.011	0.000	0.000	0.000	0.000
167	A	175	HIS	0	0.019	-0.005	21.753	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.056	0.041	24.002	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.049	-0.057	26.244	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	ALA	0	-0.002	0.009	28.906	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.794	-0.888	22.953	-0.085	-0.085	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.899	-0.949	26.468	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.118	-0.041	21.766	0.004	0.004	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.063	-0.045	19.513	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.064	0.044	22.975	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.033	0.011	25.592	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	185	SER	0	0.050	0.022	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	186	TRP	0	0.007	0.001	23.145	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.034	0.036	23.070	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.839	-0.922	23.997	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.793	-0.867	26.564	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.021	-0.006	20.550	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.021	-0.040	23.853	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.010	-0.012	25.223	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	MET	0	-0.018	-0.007	25.254	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.013	-0.005	20.549	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.960	0.997	24.869	0.086	0.086	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.101	-0.061	27.976	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.028	-0.012	24.960	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.025	0.028	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.043	-0.011	22.236	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.008	0.000	25.247	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.005	-0.028	23.584	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.835	0.918	24.715	0.123	0.123	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.002	0.009	24.388	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.035	-0.025	24.876	0.011	0.011	0.000	0.000	0.000	0.000
197	A	205	SER	0	0.047	0.016	26.125	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.038	-0.034	25.300	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.056	0.014	28.939	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASN	0	-0.064	-0.042	31.341	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.014	0.042	25.134	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	TYR	0	-0.015	-0.026	26.323	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	HIS	0	-0.075	-0.049	18.821	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.880	-0.943	20.789	-0.075	-0.075	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.007	0.006	16.560	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.035	0.015	20.992	0.011	0.011	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.953	0.951	23.625	0.077	0.077	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.033	-0.014	25.498	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.801	-0.907	21.251	-0.135	-0.135	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.008	-0.010	19.084	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.843	-0.907	22.017	-0.108	-0.108	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.058	-0.044	25.081	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.026	0.023	17.284	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.882	0.947	21.232	0.136	0.136	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.006	0.000	22.255	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.006	0.012	19.159	0.005	0.005	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.021	0.014	17.568	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.023	-0.013	20.763	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.104	-0.055	23.445	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.845	0.916	20.549	0.155	0.155	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.052	-0.017	16.590	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	230	PRO	0	-0.035	0.006	21.329	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:9:LEU)