FMO DATABASE

FMODB ID: 2J6MR

Calculation Name: 1VJZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X274

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5805580.526524
FMO2-HF: Nuclear repulsion	5670814.927344
FMO2-HF: Total energy	-134765.59918
FMO2-MP2: Total energy	-135164.727388

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-3.507	0.734	0.838	-1.791	-3.287	0.004

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.013

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	7	ARG	1	0.865	0.936	3.580	-0.562	1.713	0.005	-1.194	-1.086	0.005
4	A	8	TRP	0	0.006	0.009	2.291	-0.860	0.354	0.790	-0.443	-1.562	-0.002
5	A	9	ARG	1	0.883	0.936	6.805	0.762	0.762	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.016	0.011	10.494	0.094	0.094	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.007	0.006	12.668	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.014	-0.005	13.939	0.018	0.018	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.007	0.004	16.320	0.011	0.011	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.041	-0.002	18.500	0.008	0.008	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.832	-0.897	21.615	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.002	-0.002	21.168	0.015	0.015	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.020	0.017	22.074	0.002	0.002	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.010	-0.036	23.568	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.019	-0.030	27.307	0.009	0.009	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.898	0.953	30.106	0.038	0.038	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.052	-0.004	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.048	0.013	27.934	0.005	0.005	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.047	0.025	24.155	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.069	-0.041	24.187	0.015	0.015	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.034	0.020	19.352	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.833	0.906	22.123	0.033	0.033	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.752	-0.848	20.675	0.054	0.054	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.814	-0.917	20.746	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.749	-0.841	19.160	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.023	-0.016	14.544	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.056	0.033	17.100	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	TRP	0	-0.017	-0.017	19.324	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.002	0.013	14.714	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.032	0.022	14.566	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.019	-0.010	15.606	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.072	-0.037	17.873	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.828	-0.902	14.003	-0.275	-0.275	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.072	-0.036	12.353	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	39	ASN	0	0.032	0.009	6.602	0.065	0.065	0.000	0.000	0.000	0.000
36	A	40	PHE	0	0.010	0.009	6.601	0.041	0.041	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.044	0.013	9.168	0.008	0.008	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.745	0.862	11.116	0.287	0.287	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.013	-0.008	12.997	0.010	0.010	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.001	0.017	16.126	0.016	0.016	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.041	-0.023	17.854	0.018	0.018	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.012	0.004	20.977	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.107	0.033	24.505	0.005	0.005	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.034	-0.025	25.547	0.008	0.008	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.018	0.001	24.932	0.005	0.005	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.045	-0.010	21.815	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.006	-0.008	28.230	0.004	0.004	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.826	-0.920	30.203	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.851	0.930	32.775	0.029	0.029	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.043	-0.003	34.423	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.006	-0.009	34.647	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	PRO	0	0.036	0.018	30.317	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.078	0.030	29.617	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.054	-0.002	30.643	0.007	0.007	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.020	0.013	25.482	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.777	0.899	29.192	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.868	-0.957	26.540	0.088	0.088	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.826	-0.907	26.400	0.044	0.044	0.000	0.000	0.000	0.000
59	A	63	PHE	0	-0.003	-0.003	22.961	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.006	-0.032	20.328	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.914	-0.931	22.135	0.084	0.084	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.784	0.891	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.002	-0.001	17.646	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.751	-0.847	18.041	0.138	0.138	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.928	0.983	18.547	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.021	0.019	15.284	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.011	-0.004	13.179	0.008	0.008	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.035	-0.016	14.346	0.046	0.046	0.000	0.000	0.000	0.000
69	A	73	TRP	0	-0.006	-0.035	16.377	0.016	0.016	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.027	0.016	12.390	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.895	-0.913	11.925	0.406	0.406	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.787	0.874	12.994	-0.283	-0.283	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.067	-0.066	14.575	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.017	0.020	10.314	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.097	-0.050	9.571	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	80	HIS	1	0.791	0.878	5.067	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.038	0.011	7.539	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	82	CYS	0	-0.076	-0.022	8.904	0.030	0.030	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.057	0.024	10.478	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.004	-0.026	14.004	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.007	0.020	15.998	0.015	0.015	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.043	0.007	19.494	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.761	0.874	21.257	0.056	0.056	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.032	0.018	22.718	0.009	0.009	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.002	-0.005	24.778	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.053	0.033	27.453	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.058	-0.059	23.319	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.042	-0.005	24.811	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.011	0.017	23.648	0.005	0.005	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.001	0.005	26.233	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.886	0.910	27.862	0.086	0.086	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.804	-0.854	29.268	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.037	-0.031	31.837	0.008	0.008	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.818	-0.882	32.067	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.847	-0.902	29.336	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.941	0.961	32.803	0.023	0.023	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.029	0.027	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.013	-0.005	30.204	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.023	0.016	23.774	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	TRP	0	-0.001	-0.013	21.543	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.783	0.870	28.120	0.061	0.061	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.906	-0.936	31.217	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.776	-0.889	30.711	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	108	THR	0	0.038	0.029	31.089	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.029	-0.014	29.433	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	GLN	0	0.003	0.002	26.718	0.006	0.006	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.912	-0.955	26.443	0.015	0.015	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.012	-0.012	27.512	0.007	0.007	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.021	-0.018	19.719	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.018	0.003	22.644	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.034	-0.015	23.124	0.018	0.018	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.021	-0.012	22.980	0.015	0.015	0.000	0.000	0.000	0.000
113	A	117	TRP	0	-0.014	-0.015	15.597	0.017	0.017	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.006	0.010	19.335	0.026	0.026	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.001	-0.011	21.258	0.021	0.021	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.004	0.008	16.784	0.016	0.016	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.014	-0.015	16.579	0.027	0.027	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.873	0.932	17.634	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.787	0.894	19.762	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.036	-0.057	14.880	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.909	0.964	14.925	-0.207	-0.207	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.030	-0.015	14.756	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.017	0.013	11.176	0.046	0.046	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.042	0.008	7.694	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.074	0.016	5.692	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.010	0.006	3.106	-0.606	-0.079	0.041	-0.123	-0.445	0.001
127	A	131	HIS	0	0.011	0.013	4.689	-0.190	-0.143	-0.001	-0.005	-0.040	0.000
128	A	132	LEU	0	0.017	0.032	8.072	-0.182	-0.182	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.022	0.004	6.906	0.102	0.102	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.032	0.012	8.961	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.007	0.000	11.586	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.021	0.005	13.115	0.015	0.015	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.011	-0.009	16.318	0.020	0.020	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.018	0.007	17.757	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.862	-0.915	18.438	-0.198	-0.198	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.027	0.020	19.387	0.021	0.021	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.067	0.035	22.553	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	142	PHE	0	0.027	0.005	24.803	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.042	-0.025	25.630	0.008	0.008	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.750	-0.852	28.199	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.048	-0.021	31.828	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.058	-0.038	33.038	0.010	0.010	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.035	-0.015	29.958	0.005	0.005	0.000	0.000	0.000	0.000
144	A	148	MET	0	0.017	0.012	24.535	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.035	-0.030	28.825	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.074	0.006	23.797	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.833	-0.928	24.700	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.765	-0.799	26.298	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.898	0.939	18.686	0.160	0.160	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.008	-0.005	21.214	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.006	0.002	21.820	0.009	0.009	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.032	0.028	22.373	0.011	0.011	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.008	-0.001	16.962	0.010	0.010	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.903	0.962	18.752	0.081	0.081	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.818	0.903	20.138	0.030	0.030	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.004	-0.011	18.708	0.017	0.017	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.002	-0.008	14.835	0.019	0.019	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.038	-0.024	17.297	0.033	0.033	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.812	-0.892	19.889	0.092	0.092	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.017	-0.006	14.749	0.020	0.020	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.771	0.866	10.732	-0.123	-0.123	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.801	0.900	16.868	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.083	-0.018	18.612	0.013	0.013	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.823	-0.931	13.713	0.425	0.425	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.026	0.009	14.261	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.867	-0.924	10.297	0.607	0.607	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.724	0.877	9.271	-0.313	-0.313	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.001	0.006	3.926	-0.252	-0.074	0.003	-0.026	-0.154	0.000
169	A	173	ILE	0	-0.018	-0.011	8.070	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.038	-0.032	6.725	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.004	-0.013	10.220	0.074	0.074	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.730	-0.823	13.475	-0.364	-0.364	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.008	0.004	15.516	0.026	0.026	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.034	0.008	17.596	0.024	0.024	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.003	-0.008	21.299	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	180	TYR	0	-0.060	-0.035	21.998	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.041	0.028	18.064	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.083	-0.064	18.057	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.015	0.004	20.259	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.004	0.010	17.294	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.018	-0.018	17.133	0.039	0.039	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.816	-0.920	17.832	-0.269	-0.269	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.948	-0.959	20.009	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.083	-0.044	16.459	0.027	0.027	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.004	0.003	15.563	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.031	-0.009	13.914	0.044	0.044	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.860	-0.920	12.298	0.148	0.148	0.000	0.000	0.000	0.000
188	A	192	ASN	0	0.015	-0.007	7.112	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.008	-0.013	8.822	0.022	0.022	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.000	0.011	5.085	-0.146	-0.146	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.009	0.007	8.269	0.149	0.149	0.000	0.000	0.000	0.000
192	A	196	SER	0	-0.082	-0.072	10.820	-0.131	-0.131	0.000	0.000	0.000	0.000
193	A	197	CYS	0	0.026	0.024	12.379	0.050	0.050	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.799	0.873	15.139	0.307	0.307	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.040	0.024	17.630	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.044	-0.063	19.210	0.018	0.018	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.001	0.065	22.599	0.029	0.029	0.000	0.000	0.000	0.000
198	A	202	PRO	0	0.010	0.007	24.358	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.106	-0.006	25.001	0.003	0.003	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.013	0.018	28.870	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.029	0.020	27.716	0.008	0.008	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.032	-0.008	24.309	0.014	0.014	0.000	0.000	0.000	0.000
203	A	207	HIS	1	0.880	0.923	24.455	0.192	0.192	0.000	0.000	0.000	0.000
204	A	208	TYR	0	0.065	0.052	29.504	0.014	0.014	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.912	0.937	32.994	0.096	0.096	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.016	0.024	30.529	0.004	0.004	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.808	-0.877	32.480	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	212	TRP	0	-0.025	-0.007	26.867	0.005	0.005	0.000	0.000	0.000	0.000
209	A	213	VAL	0	-0.035	-0.018	28.833	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.831	-0.898	32.124	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.027	-0.042	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.769	0.880	35.425	0.086	0.086	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.855	-0.926	38.634	-0.085	-0.085	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.066	-0.029	31.552	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.024	0.020	35.730	0.004	0.004	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.022	-0.022	36.471	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.020	-0.010	32.735	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.943	-0.959	33.588	-0.123	-0.123	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.040	-0.017	26.297	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.013	-0.023	30.391	0.004	0.004	0.000	0.000	0.000	0.000
221	A	225	ASN	0	0.000	-0.019	31.512	0.003	0.003	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.072	0.058	31.258	0.010	0.010	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.025	0.012	32.024	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	228	HIS	0	0.033	0.003	26.306	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	229	PHE	0	-0.020	-0.020	28.781	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.006	0.005	33.111	0.002	0.002	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.858	-0.899	31.683	-0.160	-0.160	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.015	-0.018	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	233	TRP	0	0.004	-0.008	24.684	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	234	ASN	0	0.027	0.009	28.758	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.901	0.927	22.332	0.332	0.332	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.840	-0.921	24.767	-0.292	-0.292	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.891	0.951	25.640	0.179	0.179	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.023	-0.016	22.141	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.003	0.002	20.081	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.910	-0.963	21.110	-0.267	-0.267	0.000	0.000	0.000	0.000
237	A	241	HIS	0	-0.027	-0.013	19.883	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	TYR	0	-0.019	-0.053	16.729	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.023	0.017	17.135	-0.058	-0.058	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.036	-0.029	18.807	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	TRP	0	0.011	-0.006	13.856	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	246	ILE	0	0.017	0.010	12.877	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.895	0.963	14.793	0.306	0.306	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.020	-0.008	13.541	0.039	0.039	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.822	0.880	8.635	1.486	1.486	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.071	-0.027	12.904	0.037	0.037	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.840	0.918	15.391	0.347	0.347	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.007	0.013	11.696	0.055	0.055	0.000	0.000	0.000	0.000
249	A	253	ILE	0	-0.060	-0.015	10.391	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.797	-0.865	5.136	-2.294	-2.294	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.028	-0.032	8.292	0.245	0.245	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.052	-0.012	7.443	-0.258	-0.258	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.033	0.004	9.568	0.184	0.184	0.000	0.000	0.000	0.000
254	A	258	GLY	0	0.028	0.007	12.139	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.760	-0.840	12.963	-0.191	-0.191	0.000	0.000	0.000	0.000
256	A	260	MET	0	0.011	0.021	16.528	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.021	0.015	18.565	0.016	0.016	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.024	-0.014	21.953	0.008	0.008	0.000	0.000	0.000	0.000
259	A	263	TYR	0	-0.007	-0.029	25.666	0.002	0.002	0.000	0.000	0.000	0.000
260	A	264	ASN	0	0.021	-0.010	28.154	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.864	0.948	30.640	0.115	0.115	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.030	-0.024	30.723	0.009	0.009	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.048	-0.024	32.436	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	268	HIS	0	0.024	-0.011	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.875	-0.949	30.310	-0.156	-0.156	0.000	0.000	0.000	0.000
266	A	270	VAL	0	-0.007	0.004	30.605	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.037	-0.019	26.181	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.018	0.000	25.753	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.895	0.951	25.851	0.158	0.158	0.000	0.000	0.000	0.000
270	A	274	TRP	0	-0.030	-0.024	22.235	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.009	-0.011	19.989	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.779	-0.849	21.213	-0.330	-0.330	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.804	-0.894	21.566	-0.303	-0.303	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.043	-0.016	18.563	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.016	-0.005	16.428	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.867	-0.904	16.736	-0.483	-0.483	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.035	0.032	17.533	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.008	-0.018	13.574	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.881	0.963	12.960	0.420	0.420	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.035	-0.022	13.641	-0.090	-0.090	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.035	-0.015	14.222	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	286	ASN	0	-0.007	-0.001	7.047	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.001	0.013	9.059	-0.299	-0.299	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.010	-0.015	8.292	0.051	0.051	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.017	-0.020	9.193	0.139	0.139	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.006	0.000	11.594	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.004	0.010	13.618	0.030	0.030	0.000	0.000	0.000	0.000
288	A	292	TRP	0	0.027	-0.004	17.189	0.016	0.016	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.020	-0.016	19.250	0.036	0.036	0.000	0.000	0.000	0.000
290	A	294	PHE	0	0.077	0.048	18.529	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.751	0.813	20.362	0.082	0.082	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.040	0.018	23.942	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.006	-0.001	25.978	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	298	PHE	0	-0.029	-0.027	22.775	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.014	0.008	22.118	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.008	-0.009	20.390	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.014	-0.003	22.797	0.013	0.013	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.800	-0.896	25.873	-0.090	-0.090	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.028	0.041	26.722	0.007	0.007	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.966	-0.988	28.666	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.857	0.936	26.566	0.168	0.168	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.852	0.919	33.001	0.120	0.120	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.801	-0.912	34.498	-0.120	-0.120	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.049	-0.017	30.709	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.941	-0.958	34.004	-0.077	-0.077	0.000	0.000	0.000	0.000
306	A	310	TYR	0	-0.074	-0.058	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.768	-0.839	29.146	-0.106	-0.106	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.898	-0.946	31.194	-0.058	-0.058	0.000	0.000	0.000	0.000
309	A	313	TRP	0	0.047	0.009	24.085	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	314	TYR	0	-0.016	-0.006	27.117	0.005	0.005	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.006	0.002	30.682	0.004	0.004	0.000	0.000	0.000	0.000
312	A	316	HIS	1	0.737	0.856	28.312	0.066	0.066	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.948	0.980	29.886	0.075	0.075	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.003	0.002	24.514	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.769	-0.872	26.294	-0.166	-0.166	0.000	0.000	0.000	0.000
316	A	320	ARG	1	0.793	0.844	24.489	0.121	0.121	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.905	0.957	25.865	0.134	0.134	0.000	0.000	0.000	0.000
318	A	322	MET	0	-0.015	-0.004	22.808	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	323	LEU	0	-0.006	0.009	20.236	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.807	-0.911	21.031	-0.237	-0.237	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.049	-0.006	21.422	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.033	0.003	17.406	-0.043	-0.043	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.761	0.864	16.891	0.161	0.161	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.842	0.935	17.485	0.264	0.264	0.000	0.000	0.000	0.000
325	A	329	TYR	0	-0.079	-0.058	14.368	-0.163	-0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)