FMO DATABASE

FMODB ID: NN19Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3050422.977483
FMO2-HF: Nuclear repulsion	2955803.994229
FMO2-HF: Total energy	-94618.983254
FMO2-MP2: Total energy	-94896.817759

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.
-1.35	2.783	0.085	-1.419	-2.8	0.005

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 : -0.001 / 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	0.020	-0.003	3.610	-1.486	0.989	0.004	-1.077	-1.402	0.004
4	A	5	ALA	0	0.001	0.005	3.167	-1.521	-0.641	0.083	-0.248	-0.716	0.001
5	A	6	GLU	-1	-0.827	-0.895	4.235	3.086	3.624	0.000	-0.068	-0.470	0.000
6	A	7	GLU	-1	-0.942	-0.959	6.413	0.586	0.586	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.006	-0.018	8.074	-0.348	-0.348	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.907	0.963	8.283	-1.989	-1.989	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.986	0.982	9.895	-1.375	-1.375	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.012	-0.005	12.173	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.011	0.000	12.158	-0.158	-0.158	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-1.020	-1.002	13.482	0.967	0.967	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.056	-0.028	15.942	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.027	-0.022	18.306	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.012	-0.001	20.025	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.007	0.021	17.484	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.961	0.972	16.775	-0.405	-0.405	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.015	-0.001	14.138	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.958	0.987	16.228	-0.458	-0.458	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.022	-0.015	16.780	0.117	0.117	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.008	-0.003	17.335	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.002	0.004	18.993	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.901	0.948	21.307	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.898	0.943	22.219	-0.156	-0.156	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.866	-0.909	22.032	0.313	0.313	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.013	-0.019	21.935	0.013	0.013	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.023	0.000	16.783	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.016	0.004	18.014	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.004	-0.008	22.816	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.040	0.033	25.597	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.003	-0.013	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.905	-0.936	29.619	0.165	0.165	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.061	-0.028	27.046	0.019	0.019	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.044	-0.027	25.551	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.874	-0.935	23.621	0.253	0.253	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.037	-0.036	19.717	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.034	-0.008	15.327	0.012	0.012	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.018	-0.003	13.834	0.057	0.057	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.048	0.015	6.857	0.025	0.025	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.015	-0.014	10.463	0.077	0.077	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.045	-0.061	6.237	-0.335	-0.335	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.917	-0.962	7.198	1.472	1.472	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.082	0.048	9.658	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.086	-0.059	11.547	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.014	0.006	14.165	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.890	0.957	15.951	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.022	0.019	18.058	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.032	-0.025	19.767	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.048	0.010	23.544	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.048	-0.013	26.763	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.011	0.011	30.328	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.864	-0.941	33.171	0.067	0.067	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.045	-0.028	36.504	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.023	0.010	34.906	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.077	-0.034	33.136	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.031	0.021	27.394	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.054	-0.012	25.052	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.015	-0.023	22.333	0.028	0.028	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.025	0.022	20.986	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.010	0.022	14.285	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.003	0.008	15.518	0.029	0.029	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.024	-0.052	11.471	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.922	0.963	7.906	0.318	0.318	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.016	0.041	7.893	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.014	-0.027	3.956	-0.268	-0.098	-0.001	-0.022	-0.147	0.000
66	A	67	PHE	0	-0.054	-0.046	5.362	-0.387	-0.387	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.010	0.007	7.827	0.131	0.131	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.028	-0.005	10.991	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.032	-0.016	14.501	0.056	0.056	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.019	0.008	17.534	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.088	0.010	20.815	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.074	-0.033	21.379	0.029	0.029	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.010	-0.003	19.707	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.912	-0.957	23.124	0.222	0.222	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.014	-0.023	26.563	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.879	-0.941	25.783	0.247	0.247	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.016	0.006	26.851	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.043	0.030	25.269	0.016	0.016	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.066	-0.013	21.060	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.009	-0.013	24.395	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.035	-0.005	25.087	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.003	-0.007	22.402	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.006	-0.019	23.346	0.022	0.022	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.012	0.009	15.722	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.891	-0.951	19.961	0.190	0.190	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.009	0.007	17.394	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.017	-0.016	17.655	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.037	-0.015	15.938	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.891	-0.964	18.047	0.208	0.208	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.002	-0.014	17.173	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.003	0.008	14.127	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.002	0.008	12.193	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.007	-0.012	12.082	0.136	0.136	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.008	0.016	10.870	0.027	0.027	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.001	0.001	14.773	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.026	0.019	15.063	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.979	0.992	18.901	-0.355	-0.355	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.021	0.012	20.965	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.024	0.010	22.517	0.028	0.028	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.906	-0.949	22.019	0.417	0.417	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.015	-0.012	16.171	0.026	0.026	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.946	0.973	19.874	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.927	-0.958	22.242	0.319	0.319	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.018	-0.015	18.134	0.012	0.012	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.013	-0.011	15.115	0.041	0.041	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.016	-0.006	18.195	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.861	0.963	19.508	-0.379	-0.379	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.060	0.058	15.040	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.090	0.033	16.562	0.048	0.048	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.054	-0.056	12.611	0.048	0.048	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.010	-0.010	10.142	0.203	0.203	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.035	0.031	12.342	0.070	0.070	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.034	0.011	12.995	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.020	0.012	4.772	-0.213	-0.143	-0.001	-0.004	-0.065	0.000
115	A	116	VAL	0	0.063	0.018	9.797	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.012	0.005	11.589	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.015	-0.011	8.456	-0.259	-0.259	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.079	-0.048	7.025	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.100	0.045	9.759	-0.134	-0.134	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.018	0.011	13.394	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.905	0.961	6.295	0.158	0.158	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.035	0.038	12.251	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.011	0.001	14.197	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.011	-0.007	14.689	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.011	0.007	14.143	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.024	-0.001	16.228	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.003	0.007	19.304	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.023	0.014	18.845	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.891	0.935	19.090	0.020	0.020	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.011	-0.003	21.291	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.046	0.006	23.851	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.727	-0.880	22.945	-0.153	-0.153	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.095	-0.057	22.635	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.026	-0.029	26.935	0.011	0.011	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.049	0.000	29.399	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.028	0.006	30.039	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.031	0.025	32.183	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.899	0.947	30.678	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.025	0.014	30.358	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.085	0.030	28.982	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.012	0.004	26.482	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.049	-0.021	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.050	-0.024	25.443	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.089	0.039	23.075	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.036	0.008	19.175	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.002	-0.010	20.587	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.006	0.036	18.719	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.012	-0.010	15.689	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.049	-0.029	16.073	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.032	-0.044	16.627	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.065	-0.055	13.747	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.066	-0.023	10.863	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.039	-0.043	11.969	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.031	0.040	14.650	0.058	0.058	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.897	0.937	13.375	0.203	0.203	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.876	-0.937	17.047	-0.439	-0.439	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.087	-0.053	19.873	0.018	0.018	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.002	-0.005	22.972	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.882	-0.925	26.520	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.025	-0.024	25.437	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.014	0.015	19.057	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.943	0.973	20.407	0.183	0.183	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.042	0.017	18.890	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.068	-0.048	16.624	0.022	0.022	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.013	-0.012	17.593	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.931	-0.949	20.146	0.064	0.064	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.000	-0.003	22.880	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.038	0.016	21.980	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.015	0.005	24.944	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.024	0.000	27.933	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.041	-0.017	30.105	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.806	-0.907	24.572	0.073	0.073	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.007	0.004	24.123	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.016	-0.014	26.438	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.069	0.032	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.030	0.002	22.963	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.009	-0.001	24.665	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.054	0.034	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.144	-0.069	29.998	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.066	0.029	31.922	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.048	0.025	34.399	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.071	0.024	33.728	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.025	0.006	34.736	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.024	-0.014	35.696	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.036	0.022	30.152	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.040	0.021	33.121	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.976	0.991	34.967	0.020	0.020	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.003	-0.003	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.042	0.018	29.063	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.062	-0.040	32.737	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.951	0.987	35.472	0.069	0.069	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.029	0.012	29.083	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.939	0.966	32.469	0.053	0.053	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.035	-0.007	33.957	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.942	-0.970	34.330	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.896	0.948	33.575	0.095	0.095	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.005	0.017	28.186	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.001	-0.009	26.570	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.015	-0.007	28.544	0.013	0.013	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.052	-0.025	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.950	0.984	28.850	0.130	0.130	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.033	0.003	28.376	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.014	0.006	28.525	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	CYS	0	0.009	0.025	23.513	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.015	-0.004	23.932	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.036	-0.008	23.610	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.012	0.001	22.680	0.018	0.018	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.008	-0.018	24.481	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.008	0.016	26.987	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.073	0.030	19.881	0.020	0.020	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.828	-0.921	24.181	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.081	-0.051	26.233	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.018	-0.020	23.207	0.016	0.016	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.911	0.950	20.840	0.394	0.394	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.890	0.962	24.697	0.172	0.172	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.055	-0.028	27.613	0.016	0.016	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.021	0.001	22.575	0.017	0.017	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.016	0.016	22.744	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.909	0.956	21.955	0.131	0.131	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.030	-0.021	18.025	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.802	-0.866	17.620	-0.446	-0.446	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.876	-0.938	18.016	-0.268	-0.268	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.033	-0.028	11.003	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.018	-0.021	12.404	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.014	0.006	12.903	-0.135	-0.135	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.011	-0.006	13.810	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.025	0.001	11.137	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.129	-0.068	8.633	-0.118	-0.118	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.123	0.067	8.709	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.017	-0.014	7.114	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.048	-0.045	8.568	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.046	0.028	10.151	0.126	0.126	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.026	0.015	12.645	0.111	0.111	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.871	0.935	8.219	1.630	1.630	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.005	0.012	13.880	0.087	0.087	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.009	0.017	16.881	0.154	0.154	0.000	0.000	0.000	0.000

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