FMO DATABASE

FMODB ID: JQ3L9

Calculation Name: 5LEJ-A-Xray372

Preferred Name: Listeriolysin regulatory protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5LEJ

Chain ID: A

ChEMBL ID: CHEMBL4295575

UniProt ID: P22262

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3053598.967576
FMO2-HF: Nuclear repulsion	2958978.962174
FMO2-HF: Total energy	-94620.005402
FMO2-MP2: Total energy	-94897.922974

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:ASN)

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

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.
-1.053	3.127	0.203	-1.475	-2.909	0.001

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

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 : -0.010

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	GLN	0	0.017	-0.003	3.646	-2.172	0.124	0.002	-0.976	-1.322	0.004
4	A	5	ALA	0	0.002	0.004	2.836	-1.067	0.032	0.202	-0.398	-0.904	-0.003
5	A	6	GLU	-1	-0.789	-0.883	4.174	2.466	2.981	0.000	-0.065	-0.450	0.000
6	A	7	GLU	-1	-0.865	-0.906	6.412	0.124	0.124	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.007	-0.010	7.291	0.037	0.037	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.878	0.939	8.326	-0.788	-0.788	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.868	0.911	9.838	-0.258	-0.258	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.050	-0.027	11.835	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.032	0.013	11.392	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.905	-0.911	13.460	0.505	0.505	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.062	-0.035	15.934	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.022	-0.020	17.973	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.013	-0.001	19.878	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.000	0.015	17.202	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.960	0.974	16.753	-0.172	-0.172	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.006	0.003	14.116	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.850	0.930	16.216	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.006	0.000	16.515	0.064	0.064	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.005	0.005	17.337	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.028	-0.027	18.988	0.023	0.023	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.818	0.894	21.301	-0.174	-0.174	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.904	0.950	22.212	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.803	-0.865	22.005	0.174	0.174	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.003	-0.014	21.918	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.027	-0.008	16.687	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.020	0.006	18.015	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.045	-0.045	22.806	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.050	0.036	25.697	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.007	-0.013	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.875	-0.925	29.486	0.070	0.070	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.056	-0.020	26.928	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.006	-0.006	25.318	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.883	-0.939	23.279	0.071	0.071	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.036	-0.033	19.328	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.019	-0.011	14.281	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.033	-0.007	13.726	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.037	0.009	6.305	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.019	-0.013	10.386	0.069	0.069	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.050	-0.057	6.321	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.893	-0.952	7.189	1.501	1.501	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.059	0.041	9.654	-0.206	-0.206	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.080	-0.055	11.536	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.017	0.005	14.186	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.822	0.910	16.173	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.023	0.023	18.266	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.031	-0.024	20.029	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.053	0.017	23.797	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.063	-0.026	27.027	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.012	0.016	30.594	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.872	-0.938	33.424	0.032	0.032	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.020	-0.013	36.778	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.024	0.012	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.078	-0.043	33.260	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.015	0.014	27.582	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.054	-0.013	25.313	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.007	-0.025	22.460	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.025	0.019	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.001	0.004	14.450	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.025	-0.013	15.632	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.023	-0.028	11.779	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.889	0.952	8.408	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.009	0.041	7.976	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.015	-0.024	3.886	0.030	0.224	0.000	-0.031	-0.163	0.000
66	A	67	PHE	0	-0.057	-0.048	5.698	-0.414	-0.414	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.012	0.005	7.923	0.083	0.083	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.034	-0.010	10.783	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.025	-0.006	14.428	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.027	0.008	17.291	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.078	0.008	20.487	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.068	-0.029	20.958	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.016	-0.001	18.859	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.893	-0.937	22.478	0.052	0.052	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.007	-0.018	25.893	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.907	-0.947	25.183	0.063	0.063	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.021	0.021	26.280	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.036	0.024	24.995	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.067	-0.017	20.902	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.013	-0.013	24.257	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.035	-0.004	25.092	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.001	-0.006	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.003	-0.012	23.615	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.022	0.003	15.783	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.886	-0.952	20.260	0.121	0.121	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.010	0.005	17.402	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.013	-0.015	18.069	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.034	-0.010	15.805	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.815	-0.913	18.044	0.180	0.180	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.030	-0.019	16.902	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.000	0.007	14.120	0.048	0.048	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.005	-0.005	12.173	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.011	-0.014	12.069	0.052	0.052	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.043	-0.041	10.706	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.006	0.004	14.737	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.007	0.003	13.774	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.885	0.928	18.214	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.025	0.012	20.180	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.021	0.009	21.848	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.829	-0.891	21.327	0.108	0.108	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.005	-0.005	15.395	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.916	0.940	18.901	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.832	-0.897	21.301	0.071	0.071	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.016	-0.005	17.062	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.015	-0.009	14.141	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.015	-0.008	17.259	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.786	0.907	18.679	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.051	0.042	13.706	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.088	0.033	15.740	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.050	-0.042	12.069	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.019	-0.026	9.914	0.040	0.040	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.037	0.036	11.491	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.034	0.010	12.466	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.024	0.011	4.496	-0.071	0.005	-0.001	-0.005	-0.070	0.000
115	A	116	VAL	0	0.053	0.017	9.128	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.006	0.004	10.854	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.008	-0.008	8.755	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.044	-0.036	6.880	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.077	0.040	9.595	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.011	0.008	13.215	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.847	0.928	6.713	-0.424	-0.424	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.056	0.036	12.274	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.014	0.011	14.314	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.013	-0.024	14.819	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.017	0.008	14.144	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.016	-0.014	16.213	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.011	0.003	19.349	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.030	0.016	18.738	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.902	0.952	19.336	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.020	-0.012	21.252	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.052	-0.014	23.799	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.722	-0.875	22.731	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.096	-0.065	22.495	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.016	-0.007	26.888	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.042	0.003	29.420	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.020	0.003	29.534	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.035	0.027	32.101	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.855	0.915	30.631	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.024	0.014	30.303	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.088	0.033	28.859	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.010	0.012	26.431	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.050	-0.022	25.442	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.049	-0.023	25.355	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.084	0.039	22.940	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.017	-0.002	18.817	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.005	-0.010	20.514	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.006	0.025	18.738	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.012	-0.010	15.554	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.057	-0.030	15.967	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.024	-0.033	16.539	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.036	-0.025	13.666	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.055	-0.016	10.794	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.022	-0.039	11.882	0.047	0.047	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.034	0.041	14.564	0.020	0.020	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.899	0.942	13.545	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.883	-0.940	17.001	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.070	-0.043	19.840	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.001	-0.002	22.942	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.841	-0.899	26.581	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.025	-0.033	25.387	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.014	0.016	18.950	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.952	0.982	20.382	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.032	0.011	18.785	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.073	-0.045	16.508	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.020	-0.019	17.118	0.028	0.028	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.889	-0.929	20.053	0.111	0.111	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.038	0.016	22.789	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.008	0.001	21.690	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.027	0.012	24.841	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.018	-0.003	27.981	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.011	-0.010	30.157	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.776	-0.868	24.873	0.069	0.069	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.005	0.007	24.180	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.003	-0.009	26.480	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.078	0.038	26.523	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.029	-0.001	22.951	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.003	0.004	24.745	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.069	0.049	27.320	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.129	-0.067	30.082	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.076	0.036	32.012	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.041	0.028	34.506	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.080	0.019	33.627	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.014	-0.006	34.795	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.016	-0.011	35.758	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.036	0.023	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.037	0.020	33.115	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.973	0.988	34.895	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.004	0.005	31.711	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.049	0.020	28.784	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.039	-0.031	32.645	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.884	0.958	35.423	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.027	0.009	29.068	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.904	0.953	32.530	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.030	-0.009	33.879	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.832	-0.899	34.413	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.879	0.943	33.511	0.016	0.016	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.007	0.020	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.002	-0.009	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.017	-0.011	28.473	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.033	-0.024	27.845	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.895	0.954	28.833	0.013	0.013	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.025	-0.001	28.330	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.013	0.011	28.447	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	CYS	0	0.002	0.025	23.281	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.017	-0.006	23.876	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.027	-0.002	23.535	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.012	0.000	22.664	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.000	-0.010	24.425	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.003	0.009	26.921	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.077	0.034	19.686	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.781	-0.903	24.125	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.114	-0.092	26.181	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.025	-0.023	23.153	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.900	0.963	20.893	0.114	0.114	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.886	0.961	24.569	0.047	0.047	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.049	-0.026	27.397	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.020	-0.001	22.390	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.020	0.019	22.531	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.822	0.889	21.799	0.024	0.024	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.038	-0.021	17.968	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.777	-0.870	17.414	-0.120	-0.120	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.789	-0.872	17.771	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.015	-0.012	10.833	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.018	-0.017	12.122	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.012	0.006	12.780	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.003	0.001	14.002	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.012	0.005	11.073	0.036	0.036	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.105	-0.045	8.532	0.073	0.073	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.128	0.063	9.178	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.021	-0.011	7.102	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.057	-0.047	8.530	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.031	0.014	10.109	0.037	0.037	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.029	0.013	12.625	0.033	0.033	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.879	0.939	8.018	0.612	0.612	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.012	0.005	13.960	0.036	0.036	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.038	-0.006	16.922	0.056	0.056	0.000	0.000	0.000	0.000

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