FMO DATABASE

FMODB ID: R8458

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2816613.34623
FMO2-HF: Nuclear repulsion	2728491.181268
FMO2-HF: Total energy	-88122.164962
FMO2-MP2: Total energy	-88375.615657

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.
-12.561	-2.682	9.148	-5.213	-13.809	-0.017

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 : 0.023 / q_NPA : 0.011

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	0.766	0.842	2.549	-0.940	2.238	0.213	-1.495	-1.896	0.001
4	A	12	CYS	0	-0.085	-0.031	5.362	0.279	0.337	-0.001	-0.004	-0.052	0.000
5	A	13	ILE	0	0.020	0.004	8.025	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	14	VAL	0	-0.019	-0.002	11.122	0.067	0.067	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.015	-0.002	14.570	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	16	PRO	0	-0.028	0.011	16.222	0.008	0.008	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.006	-0.008	19.131	0.012	0.012	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.030	0.004	21.871	0.015	0.015	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.922	0.969	21.504	0.100	0.100	0.000	0.000	0.000	0.000
12	A	20	HIS	0	0.006	0.000	14.043	0.025	0.025	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.032	-0.018	19.329	0.006	0.006	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.043	0.025	16.974	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.029	-0.031	11.696	0.032	0.032	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.011	0.017	12.524	0.013	0.013	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.030	0.024	6.250	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	26	PHE	0	-0.012	-0.015	8.655	0.052	0.052	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.007	0.001	5.068	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	28	HIS	0	0.008	0.012	7.124	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.076	0.046	9.924	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	30	SER	0	0.001	-0.013	11.237	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	31	GLY	0	-0.022	-0.009	11.121	0.019	0.019	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.825	-0.897	11.646	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.034	-0.037	8.571	0.017	0.017	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.038	0.022	7.624	0.007	0.007	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.029	-0.002	8.490	0.015	0.015	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.016	0.021	11.434	0.028	0.028	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.076	0.040	10.537	0.014	0.014	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.789	0.879	12.515	0.176	0.176	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.038	-0.035	14.201	0.021	0.021	0.000	0.000	0.000	0.000
32	A	40	TRP	0	0.021	0.033	16.061	0.011	0.011	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.027	0.003	14.628	0.011	0.011	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.812	0.897	18.364	0.102	0.102	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.023	-0.011	20.284	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.001	0.011	21.642	0.008	0.008	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.026	-0.030	20.724	0.006	0.006	0.000	0.000	0.000	0.000
38	A	46	ASN	0	-0.078	-0.027	24.112	0.011	0.011	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.010	0.003	23.799	0.007	0.007	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.744	-0.836	18.281	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.020	0.027	16.222	0.007	0.007	0.000	0.000	0.000	0.000
42	A	50	THR	0	-0.008	-0.014	18.045	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	51	PHE	0	0.029	-0.002	17.552	0.010	0.010	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.041	0.024	21.214	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	HIS	0	-0.044	-0.034	21.252	0.011	0.011	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.017	0.008	15.963	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.836	0.908	10.962	0.444	0.444	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.002	0.002	11.782	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.017	-0.013	6.351	0.006	0.006	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.048	0.030	7.946	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	PRO	0	0.008	0.002	2.327	-0.867	-0.193	0.959	-0.464	-1.169	0.001
52	A	60	THR	0	-0.016	-0.026	3.146	-0.117	0.434	0.017	-0.113	-0.454	0.000
53	A	61	ALA	0	0.003	0.010	2.663	-2.464	-0.743	0.610	-0.933	-1.397	-0.013
54	A	62	PRO	0	0.012	-0.010	2.401	-0.648	-0.214	1.607	-0.389	-1.651	0.002
55	A	63	PRO	0	0.000	0.014	5.002	-0.242	-0.208	-0.001	-0.007	-0.026	0.000
56	A	64	ARG	1	0.839	0.906	8.207	0.121	0.121	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.041	0.033	10.752	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	66	TYR	0	0.027	0.015	13.119	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.021	-0.009	15.018	0.015	0.015	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.046	-0.016	16.894	0.009	0.009	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.059	-0.009	15.843	0.008	0.008	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.937	0.959	19.314	0.013	0.013	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.027	0.022	18.018	0.007	0.007	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.023	-0.011	17.370	0.019	0.019	0.000	0.000	0.000	0.000
65	A	73	ILE	0	-0.016	-0.020	12.556	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.025	0.000	12.259	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.010	0.003	7.769	0.108	0.108	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.034	-0.028	8.335	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	77	TRP	0	0.039	-0.015	2.558	-0.897	-0.097	0.420	-0.190	-1.030	0.001
70	A	78	PHE	0	-0.002	-0.009	7.346	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.770	-0.866	10.276	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.823	0.886	13.733	0.147	0.147	0.000	0.000	0.000	0.000
73	A	81	PHE	0	0.036	0.017	17.225	0.017	0.017	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.931	0.955	20.599	0.059	0.059	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.024	0.013	18.886	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	84	THR	0	0.056	0.024	21.857	0.004	0.004	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.009	-0.016	22.245	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.887	-0.937	23.483	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	87	CYS	0	-0.095	-0.039	22.603	0.007	0.007	0.000	0.000	0.000	0.000
80	A	88	PRO	0	0.059	0.034	21.924	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.737	-0.838	16.789	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	90	HIS	0	0.024	0.032	14.709	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.059	0.014	14.332	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.891	-0.932	14.136	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.054	-0.059	10.474	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.008	-0.001	9.569	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.742	-0.849	9.647	-0.396	-0.396	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.015	-0.005	7.450	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.014	0.001	3.862	-1.126	-0.507	0.062	-0.140	-0.541	0.000
90	A	98	CYS	0	-0.038	-0.019	5.467	-0.318	-0.318	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.043	-0.001	7.829	0.022	0.022	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.020	0.004	2.253	-0.816	-0.782	2.483	-0.447	-2.070	-0.005
93	A	101	LEU	0	-0.038	-0.033	2.462	-1.979	-1.276	1.784	-0.630	-1.856	-0.004
94	A	102	THR	0	-0.008	-0.007	4.295	0.208	0.252	0.000	-0.010	-0.035	0.000
95	A	103	ASP	-1	-0.843	-0.911	5.209	-0.955	-0.955	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.060	-0.026	2.365	-0.966	0.025	0.997	-0.384	-1.603	0.000
97	A	105	ILE	0	-0.031	-0.013	4.826	0.329	0.368	-0.001	-0.005	-0.033	0.000
98	A	106	ASP	-1	-0.837	-0.934	8.063	-0.378	-0.378	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.851	-0.886	4.992	-1.400	-1.401	-0.001	-0.002	0.004	0.000
100	A	108	GLU	-1	-0.757	-0.832	8.825	-0.386	-0.386	0.000	0.000	0.000	0.000
101	A	109	VAL	0	-0.011	-0.005	11.193	0.098	0.098	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.891	0.950	12.122	0.257	0.257	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.055	-0.033	12.096	0.067	0.067	0.000	0.000	0.000	0.000
104	A	112	GLY	0	-0.019	-0.001	14.774	0.029	0.029	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.091	-0.040	14.051	0.027	0.027	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.959	0.969	14.967	0.149	0.149	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.928	0.943	12.703	0.385	0.385	0.000	0.000	0.000	0.000
108	A	116	ASN	0	0.044	0.025	15.736	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.767	0.869	17.205	0.215	0.215	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.027	0.012	10.895	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.022	0.013	13.973	0.021	0.021	0.000	0.000	0.000	0.000
112	A	120	ILE	0	0.011	0.001	9.061	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.069	-0.004	10.773	0.053	0.053	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.011	-0.005	10.288	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.001	0.010	11.940	0.027	0.027	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.018	0.008	13.092	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	125	MET	0	-0.081	-0.016	10.944	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.056	0.022	9.487	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.032	0.018	10.403	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	128	CYS	0	-0.072	-0.034	13.340	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.007	0.000	7.059	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.011	0.011	10.232	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	131	MET	0	-0.023	-0.010	11.114	0.012	0.012	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.021	0.001	11.957	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.009	0.005	7.191	0.024	0.024	0.000	0.000	0.000	0.000
126	A	134	ALA	0	0.004	-0.002	10.925	0.014	0.014	0.000	0.000	0.000	0.000
127	A	135	TYR	0	-0.028	-0.054	13.813	0.017	0.017	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.785	0.871	13.964	0.324	0.324	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.064	-0.029	12.097	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	HIS	0	0.028	0.022	10.278	0.051	0.051	0.000	0.000	0.000	0.000
131	A	139	GLN	0	-0.032	-0.033	14.508	0.012	0.012	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.818	-0.897	16.298	-0.295	-0.295	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.030	-0.015	13.055	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.040	-0.019	16.136	0.029	0.029	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.033	-0.030	17.058	0.030	0.030	0.000	0.000	0.000	0.000
136	A	144	VAL	0	0.002	0.000	14.499	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.029	-0.009	12.936	0.031	0.031	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.011	-0.005	14.685	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.032	0.018	16.074	0.020	0.020	0.000	0.000	0.000	0.000
140	A	148	SER	0	0.059	0.036	17.137	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.042	-0.036	16.215	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.026	-0.019	18.093	0.011	0.011	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.026	0.012	16.047	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	152	ASN	0	-0.004	-0.005	19.265	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.868	0.922	21.219	0.083	0.083	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.028	-0.019	23.615	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.022	-0.011	18.136	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.036	-0.002	17.482	0.006	0.006	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.005	0.011	16.385	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	158	TYR	0	0.016	-0.003	18.870	0.004	0.004	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.053	-0.029	21.900	0.008	0.008	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.010	-0.004	19.468	0.008	0.008	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.008	0.014	20.876	0.005	0.005	0.000	0.000	0.000	0.000
154	A	162	GLN	0	-0.001	0.005	23.251	0.008	0.008	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.886	0.949	23.779	0.138	0.138	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.015	-0.002	22.903	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.022	-0.019	25.251	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.025	0.025	26.111	0.007	0.007	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.038	-0.028	24.562	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.038	0.029	21.652	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	169	PRO	0	-0.029	0.000	17.720	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.816	-0.873	20.361	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.004	0.011	18.266	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	172	PHE	0	0.003	0.009	19.632	0.020	0.020	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.013	-0.004	19.372	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	174	CYS	0	-0.067	-0.008	20.774	0.013	0.013	0.000	0.000	0.000	0.000
167	A	175	HIS	0	0.032	0.003	21.439	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.048	0.050	23.757	0.007	0.007	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.047	-0.060	25.862	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.008	0.013	28.723	0.005	0.005	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.775	-0.880	22.815	-0.103	-0.103	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.902	-0.953	26.354	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.119	-0.053	22.294	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.086	-0.056	19.468	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.061	0.047	22.948	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.021	0.012	25.598	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	185	SER	0	0.045	0.024	26.775	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	186	TRP	0	0.028	0.007	23.248	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.014	0.032	22.907	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.807	-0.899	23.835	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.799	-0.862	26.404	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.025	-0.025	20.290	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.020	-0.027	23.545	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.030	-0.027	24.948	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	MET	0	-0.026	-0.005	24.968	0.005	0.005	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.015	0.010	20.142	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.944	0.980	24.344	0.106	0.106	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.112	-0.061	27.534	0.005	0.005	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.032	-0.010	24.745	0.004	0.004	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.033	0.025	26.227	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.039	-0.014	21.812	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.002	0.002	24.723	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.009	-0.037	23.340	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.836	0.921	24.351	0.140	0.140	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.010	0.012	24.176	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.028	-0.025	24.161	0.014	0.014	0.000	0.000	0.000	0.000
197	A	205	SER	0	0.040	0.011	25.856	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.016	-0.016	24.848	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.054	0.012	28.686	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	ASN	0	-0.057	-0.031	31.200	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.002	0.034	25.199	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	TYR	0	-0.001	-0.010	26.122	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	HIS	0	-0.066	-0.043	18.812	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.872	-0.950	20.818	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.002	0.008	16.386	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.024	0.010	20.972	0.012	0.012	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.910	0.907	23.462	0.079	0.079	0.000	0.000	0.000	0.000
208	A	216	THR	0	0.027	0.013	25.074	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.818	-0.911	21.052	-0.145	-0.145	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.028	0.002	19.168	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.872	-0.910	21.940	-0.104	-0.104	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.010	-0.014	24.914	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.015	0.022	17.132	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.886	0.946	21.099	0.124	0.124	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.009	-0.012	22.062	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.011	0.009	18.491	0.007	0.007	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.022	0.020	17.320	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.029	-0.015	20.600	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.095	-0.056	23.481	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.831	0.916	20.183	0.176	0.176	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.012	0.004	16.316	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	230	PRO	0	-0.041	0.002	20.930	0.005	0.005	0.000	0.000	0.000	0.000

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