FMO DATABASE

FMODB ID: 3JQ9L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3068931.627884
FMO2-HF: Nuclear repulsion	2974311.032057
FMO2-HF: Total energy	-94620.595826
FMO2-MP2: Total energy	-94898.5899

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.
-0.44	3.075	0.083	-1.156	-2.441	0

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 : 0.024 / q_NPA : -0.005

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	0.028	0.006	3.864	-1.502	0.294	0.000	-0.730	-1.066	0.002
4	A	5	ALA	0	0.009	0.008	3.059	-0.720	0.175	0.083	-0.308	-0.669	-0.002
5	A	6	GLU	-1	-0.782	-0.888	4.459	2.583	3.102	-0.001	-0.070	-0.448	0.000
6	A	7	GLU	-1	-0.846	-0.897	6.334	0.237	0.237	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.001	-0.004	7.584	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.853	0.923	8.221	-1.077	-1.077	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.834	0.902	8.997	-0.616	-0.616	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.052	-0.033	12.093	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.009	-0.010	11.682	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.820	-0.885	13.153	0.667	0.667	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.082	-0.038	16.007	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.033	-0.019	17.762	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.004	0.008	19.514	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.019	0.002	17.140	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.962	0.970	16.430	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.011	0.000	13.876	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.804	0.888	15.958	-0.267	-0.267	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.021	0.024	16.160	0.079	0.079	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.005	0.008	17.164	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.032	-0.034	18.972	0.020	0.020	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.788	0.875	21.193	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.849	0.910	22.336	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.798	-0.855	21.835	0.198	0.198	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.016	-0.017	22.077	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.035	-0.020	16.440	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.017	0.004	18.084	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.054	-0.057	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.054	0.033	25.872	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.028	-0.022	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.857	-0.903	29.210	0.082	0.082	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.034	-0.005	26.821	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.014	-0.021	25.640	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.833	-0.913	23.478	0.093	0.093	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.003	0.001	19.449	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.020	-0.006	14.407	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.028	0.001	13.919	0.022	0.022	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.016	0.000	6.368	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.000	0.008	10.591	0.076	0.076	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.031	-0.041	6.219	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.846	-0.935	7.120	1.493	1.493	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.018	0.017	9.692	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.073	-0.052	11.752	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.021	0.007	14.464	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.805	0.894	16.485	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.024	0.031	18.269	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.040	-0.033	20.020	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.066	0.029	23.849	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.072	-0.033	27.228	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.007	0.008	30.826	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.790	-0.894	33.910	0.035	0.035	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.061	-0.017	37.204	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.016	0.006	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.081	-0.051	33.817	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.006	0.007	27.993	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.053	-0.015	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.003	-0.024	22.382	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.016	0.012	21.241	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.009	0.010	14.701	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.021	-0.022	15.799	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.030	-0.024	11.948	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.883	0.940	9.200	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.009	0.047	7.863	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.050	-0.028	3.752	-0.158	0.084	0.002	-0.044	-0.200	0.000
66	A	67	PHE	0	-0.052	-0.047	5.298	-0.633	-0.633	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.017	0.003	7.799	0.115	0.115	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.038	-0.017	10.651	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.017	-0.002	14.338	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.000	-0.007	17.163	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.073	0.020	20.633	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.026	-0.013	21.082	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.003	-0.011	18.644	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.877	-0.929	22.245	0.075	0.075	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.024	-0.022	25.734	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.876	-0.916	25.452	0.086	0.086	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.027	0.005	26.369	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.016	-0.011	25.090	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.077	-0.031	21.001	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.022	-0.010	24.332	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.032	-0.004	25.615	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.002	-0.007	22.966	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.011	-0.014	23.637	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.023	0.001	15.874	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.813	-0.901	20.389	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.021	0.005	17.396	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.038	-0.029	18.346	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.016	-0.014	16.023	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.814	-0.915	18.182	0.167	0.167	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.019	-0.007	16.952	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.001	0.026	14.273	0.020	0.020	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.007	-0.010	12.035	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.018	-0.012	11.869	0.088	0.088	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.033	-0.042	10.616	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.002	-0.005	14.642	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.001	0.013	13.975	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.877	0.924	18.281	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.010	-0.001	20.464	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.013	-0.010	22.029	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.811	-0.885	21.223	0.151	0.151	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.002	-0.011	15.359	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.911	0.948	18.837	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.840	-0.889	21.375	0.102	0.102	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.006	-0.004	17.185	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.004	0.004	14.041	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.033	-0.029	17.090	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.807	0.909	18.715	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.036	0.036	13.536	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.082	0.035	15.232	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.030	11.996	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.036	-0.027	10.463	0.044	0.044	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.038	0.027	11.645	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.006	-0.008	12.241	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.018	0.009	4.475	0.010	0.073	-0.001	-0.004	-0.058	0.000
115	A	116	VAL	0	0.052	0.030	9.007	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.005	0.005	11.184	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.012	0.000	8.698	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.035	-0.031	7.075	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.052	0.023	9.600	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.014	0.005	13.075	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.855	0.939	6.914	-0.400	-0.400	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.068	0.044	12.367	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.012	0.016	14.363	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.005	-0.023	14.945	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.013	0.005	14.263	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.007	-0.028	16.330	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.021	-0.011	19.411	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.003	0.005	18.564	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.848	0.914	19.619	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.005	0.001	21.382	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.018	0.002	24.051	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.717	-0.864	22.657	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.067	-0.041	22.631	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.035	-0.016	27.054	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.040	-0.007	29.421	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.017	0.015	28.980	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.055	0.037	31.786	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.839	0.906	30.399	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.014	0.015	30.339	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.105	0.037	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.038	-0.022	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.036	-0.013	25.364	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.057	-0.029	25.381	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.095	0.035	22.748	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.014	0.004	18.960	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.013	-0.003	20.572	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.001	0.029	18.571	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.015	-0.011	15.702	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.048	-0.023	15.876	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.015	-0.031	16.964	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.041	-0.030	13.710	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.035	-0.010	10.971	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.009	-0.024	12.166	0.034	0.034	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.008	0.026	14.818	0.021	0.021	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.908	0.953	13.986	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.879	-0.939	17.297	-0.168	-0.168	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.075	-0.049	20.007	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.018	-0.007	23.073	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.820	-0.886	26.298	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.004	0.005	25.498	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.000	0.009	19.262	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.922	0.971	20.756	0.049	0.049	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.024	0.004	18.927	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.076	-0.048	16.672	0.011	0.011	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.014	-0.014	17.126	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.829	-0.898	20.160	0.090	0.090	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.007	0.003	23.113	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.020	-0.002	21.721	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.035	0.011	24.780	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.006	-0.011	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.012	0.010	30.249	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.728	-0.830	24.870	0.066	0.066	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.001	0.018	24.307	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.024	0.022	26.561	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.055	0.022	26.685	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.031	-0.010	22.994	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.011	-0.027	24.462	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.069	0.055	27.255	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.111	-0.062	30.042	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.068	0.028	32.263	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.042	0.038	34.505	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.065	0.011	33.195	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.002	0.004	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.001	-0.005	35.877	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.023	0.016	29.986	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.033	0.016	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.965	0.996	34.807	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.003	0.004	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.036	0.009	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.019	-0.028	32.437	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.869	0.954	35.108	0.019	0.019	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.016	0.007	29.060	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.926	0.964	32.661	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.040	-0.010	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.793	-0.883	34.593	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.868	0.931	33.485	0.027	0.027	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.003	0.011	28.109	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.005	-0.003	26.727	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.010	-0.002	28.535	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.049	-0.031	27.878	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.846	0.919	28.941	0.039	0.039	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.015	-0.006	28.550	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.021	0.013	28.666	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.004	0.030	23.057	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.027	-0.006	24.101	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.006	0.000	23.678	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.008	0.006	22.798	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.003	-0.016	24.977	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.009	0.014	27.327	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.078	0.033	19.921	0.009	0.009	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.772	-0.892	24.437	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.118	-0.098	26.272	0.007	0.007	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.033	-0.020	23.415	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.856	0.926	20.964	0.133	0.133	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.894	0.960	24.493	0.061	0.061	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.035	-0.018	27.533	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.034	-0.004	22.774	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.034	0.022	22.628	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.816	0.882	21.755	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.037	-0.015	17.959	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.759	-0.850	17.352	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.790	-0.869	17.627	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.005	-0.008	10.968	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.014	-0.020	12.287	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.021	-0.009	12.904	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.009	-0.005	14.055	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.005	0.007	11.224	0.037	0.037	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.073	-0.024	8.680	0.064	0.064	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.138	0.075	9.633	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.012	-0.006	7.253	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.075	-0.036	8.620	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.041	0.007	10.459	0.022	0.022	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.018	0.005	13.128	0.031	0.031	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.823	0.902	7.944	0.870	0.870	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.011	0.002	14.255	0.033	0.033	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.028	-0.002	17.242	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)