FMO DATABASE

FMODB ID: LZ8V9

Calculation Name: 1VK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VK4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYP6

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4273154.103196
FMO2-HF: Nuclear repulsion	4159884.384768
FMO2-HF: Total energy	-113269.718428
FMO2-MP2: Total energy	-113601.508959

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:-6:ILE)

Summations of interaction energy for fragment #1(A:-6: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.
0.187	1.984	0	-0.808	-0.99	0.003

Interaction energy analysis for fragmet #1(A:-6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.012

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	HIS	0	-0.009	0.000	3.742	0.869	2.347	-0.001	-0.761	-0.717	0.003
4	A	-3	HIS	0	0.000	0.003	4.739	0.797	1.116	0.001	-0.047	-0.273	0.000
5	A	-2	HIS	0	-0.038	-0.023	5.278	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.096	0.041	9.030	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.024	0.002	12.521	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.069	-0.025	8.279	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	2	ILE	0	0.006	0.016	13.215	0.027	0.027	0.000	0.000	0.000	0.000
10	A	3	THR	0	0.005	-0.011	12.502	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.033	-0.015	14.369	0.047	0.047	0.000	0.000	0.000	0.000
12	A	5	ILE	0	0.000	-0.008	16.301	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	6	GLY	0	0.068	0.027	18.419	0.026	0.026	0.000	0.000	0.000	0.000
14	A	7	HIS	0	-0.045	0.006	20.054	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	8	VAL	0	-0.033	-0.007	19.451	0.009	0.009	0.000	0.000	0.000	0.000
16	A	9	SER	0	0.000	-0.030	22.362	0.005	0.005	0.000	0.000	0.000	0.000
17	A	10	LYS	1	0.950	0.976	25.778	0.091	0.091	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.860	-0.931	28.033	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	12	VAL	0	-0.039	-0.034	30.748	0.001	0.001	0.000	0.000	0.000	0.000
20	A	13	ASN	0	0.015	0.010	33.570	0.004	0.004	0.000	0.000	0.000	0.000
21	A	14	VAL	0	0.022	0.003	36.743	0.000	0.000	0.000	0.000	0.000	0.000
22	A	15	VAL	0	-0.018	-0.013	40.306	0.001	0.001	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.824	-0.915	42.959	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	17	GLY	0	-0.003	0.002	44.836	0.001	0.001	0.000	0.000	0.000	0.000
25	A	18	LYS	1	0.822	0.910	38.375	0.054	0.054	0.000	0.000	0.000	0.000
26	A	19	ARG	1	0.978	0.981	35.404	0.064	0.064	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.880	-0.924	34.530	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	21	ILE	0	-0.051	-0.027	29.918	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	22	ALA	0	0.014	0.014	29.070	0.000	0.000	0.000	0.000	0.000	0.000
30	A	23	TYR	0	-0.013	-0.008	23.941	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	24	GLY	0	0.026	0.003	23.630	0.000	0.000	0.000	0.000	0.000	0.000
32	A	25	GLY	0	0.090	0.065	23.542	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	26	GLY	0	0.037	0.005	23.801	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	27	VAL	0	0.048	0.037	18.969	0.003	0.003	0.000	0.000	0.000	0.000
35	A	28	VAL	0	-0.031	-0.010	19.735	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	29	MET	0	-0.023	0.009	20.710	0.002	0.002	0.000	0.000	0.000	0.000
37	A	30	GLY	0	0.036	0.030	21.875	0.007	0.007	0.000	0.000	0.000	0.000
38	A	31	ALA	0	0.027	0.008	16.465	0.005	0.005	0.000	0.000	0.000	0.000
39	A	32	ILE	0	0.011	-0.003	17.862	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	33	THR	0	-0.048	-0.028	19.526	0.014	0.014	0.000	0.000	0.000	0.000
41	A	34	SER	0	0.031	-0.015	16.973	0.012	0.012	0.000	0.000	0.000	0.000
42	A	35	SER	0	-0.021	-0.001	15.336	0.012	0.012	0.000	0.000	0.000	0.000
43	A	36	LEU	0	-0.036	-0.018	17.203	0.018	0.018	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.050	-0.014	20.114	0.016	0.016	0.000	0.000	0.000	0.000
45	A	38	GLY	0	-0.023	-0.014	17.865	0.017	0.017	0.000	0.000	0.000	0.000
46	A	39	VAL	0	-0.040	-0.007	15.584	0.020	0.020	0.000	0.000	0.000	0.000
47	A	40	LYS	1	0.968	0.997	6.468	0.551	0.551	0.000	0.000	0.000	0.000
48	A	41	THR	0	0.027	0.012	12.356	0.020	0.020	0.000	0.000	0.000	0.000
49	A	42	LYS	1	0.787	0.886	7.255	1.000	1.000	0.000	0.000	0.000	0.000
50	A	43	VAL	0	-0.007	-0.003	11.550	0.073	0.073	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.007	0.011	12.624	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	45	THR	0	0.019	-0.033	14.731	0.051	0.051	0.000	0.000	0.000	0.000
53	A	46	LYS	1	0.795	0.899	17.307	0.170	0.170	0.000	0.000	0.000	0.000
54	A	47	CYS	0	-0.031	-0.003	19.778	0.009	0.009	0.000	0.000	0.000	0.000
55	A	48	THR	0	-0.002	0.016	20.804	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.861	0.910	15.573	0.249	0.249	0.000	0.000	0.000	0.000
57	A	50	GLU	-1	-0.853	-0.929	20.401	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	51	ASP	-1	-0.811	-0.894	22.518	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	52	VAL	0	-0.029	-0.005	15.595	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	53	SER	0	-0.017	-0.010	18.315	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.880	0.949	19.562	0.134	0.134	0.000	0.000	0.000	0.000
62	A	55	PHE	0	-0.042	-0.017	18.640	0.010	0.010	0.000	0.000	0.000	0.000
63	A	56	SER	0	-0.020	-0.007	16.553	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	57	PHE	0	0.024	0.022	16.668	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	58	LEU	0	0.025	0.008	14.905	0.001	0.001	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.963	0.983	10.329	0.439	0.439	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.897	-0.945	13.256	-0.188	-0.188	0.000	0.000	0.000	0.000
68	A	61	ASN	0	-0.109	-0.063	15.152	0.039	0.039	0.000	0.000	0.000	0.000
69	A	62	GLY	0	-0.028	-0.015	11.768	0.014	0.014	0.000	0.000	0.000	0.000
70	A	63	VAL	0	-0.044	-0.007	10.993	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	64	GLU	-1	-0.877	-0.939	5.941	-1.429	-1.429	0.000	0.000	0.000	0.000
72	A	65	VAL	0	-0.024	-0.020	9.440	0.052	0.052	0.000	0.000	0.000	0.000
73	A	66	VAL	0	-0.002	0.001	9.458	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	67	PHE	0	0.014	-0.004	11.839	0.056	0.056	0.000	0.000	0.000	0.000
75	A	68	LEU	0	0.021	0.016	13.852	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	69	LYS	1	0.878	0.936	16.345	0.191	0.191	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.080	0.019	19.152	0.011	0.011	0.000	0.000	0.000	0.000
78	A	71	PRO	0	-0.055	-0.031	22.715	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	72	ARG	1	0.962	0.994	25.787	0.107	0.107	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.005	-0.015	24.278	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	74	THR	0	0.012	0.019	25.511	0.011	0.011	0.000	0.000	0.000	0.000
82	A	75	SER	0	-0.059	-0.022	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	76	ILE	0	0.042	0.019	30.079	0.004	0.004	0.000	0.000	0.000	0.000
84	A	77	GLU	-1	-0.872	-0.930	32.718	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	78	ASN	0	-0.021	0.011	33.614	0.003	0.003	0.000	0.000	0.000	0.000
86	A	79	ARG	1	0.904	0.939	37.612	0.054	0.054	0.000	0.000	0.000	0.000
87	A	80	TYR	0	-0.072	-0.045	36.509	0.000	0.000	0.000	0.000	0.000	0.000
88	A	81	GLY	0	0.012	0.022	43.179	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	SER	0	-0.024	-0.029	46.412	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.856	-0.902	46.436	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	84	PRO	0	-0.123	-0.086	41.401	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	85	ASP	-1	-0.924	-0.951	43.274	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	86	THR	0	0.015	0.007	45.091	0.001	0.001	0.000	0.000	0.000	0.000
94	A	87	ARG	1	0.889	0.946	35.874	0.056	0.056	0.000	0.000	0.000	0.000
95	A	88	GLU	-1	-0.821	-0.897	41.511	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	89	SER	0	-0.061	-0.063	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	90	PHE	0	0.009	0.005	37.049	0.002	0.002	0.000	0.000	0.000	0.000
98	A	91	LEU	0	-0.017	-0.019	30.806	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	92	ILE	0	-0.004	0.011	33.830	0.001	0.001	0.000	0.000	0.000	0.000
100	A	93	SER	0	-0.022	-0.023	29.493	0.001	0.001	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.034	0.015	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	95	ALA	0	-0.058	-0.030	23.866	0.000	0.000	0.000	0.000	0.000	0.000
103	A	96	ASP	-1	-0.869	-0.959	23.713	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	97	PRO	0	0.026	0.013	24.060	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	98	PHE	0	-0.075	-0.020	18.341	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	99	THR	0	0.009	0.000	20.174	0.016	0.016	0.000	0.000	0.000	0.000
107	A	100	GLU	-1	-0.867	-0.955	19.731	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.064	-0.025	17.172	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.756	-0.888	15.445	-0.256	-0.256	0.000	0.000	0.000	0.000
110	A	103	LEU	0	-0.006	-0.013	14.806	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.035	-0.007	12.248	0.000	0.000	0.000	0.000	0.000	0.000
112	A	105	PHE	0	-0.020	-0.012	9.217	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	106	ILE	0	-0.035	0.007	10.401	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.792	-0.901	6.354	-1.478	-1.478	0.000	0.000	0.000	0.000
115	A	108	GLY	0	0.018	0.017	10.773	0.017	0.017	0.000	0.000	0.000	0.000
116	A	109	GLU	-1	-0.969	-0.983	12.894	0.045	0.045	0.000	0.000	0.000	0.000
117	A	110	ALA	0	-0.001	0.000	16.223	0.009	0.009	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.016	0.002	15.888	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	112	HIS	0	-0.005	0.029	18.105	0.025	0.025	0.000	0.000	0.000	0.000
120	A	113	ILE	0	0.027	0.014	20.197	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	114	ASN	0	-0.036	-0.040	21.878	0.005	0.005	0.000	0.000	0.000	0.000
122	A	115	PRO	0	0.018	0.015	23.598	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	116	LEU	0	-0.084	-0.048	25.661	0.010	0.010	0.000	0.000	0.000	0.000
124	A	117	TRP	0	-0.006	-0.004	27.476	0.010	0.010	0.000	0.000	0.000	0.000
125	A	118	TYR	0	-0.007	0.011	29.477	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	119	GLY	0	0.036	0.008	30.103	0.003	0.003	0.000	0.000	0.000	0.000
127	A	120	GLU	-1	-0.766	-0.867	23.959	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	121	PHE	0	0.010	-0.020	20.749	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	122	PRO	0	0.031	0.022	24.861	0.009	0.009	0.000	0.000	0.000	0.000
130	A	123	GLU	-1	-0.783	-0.907	26.641	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	124	ASP	-1	-0.938	-0.958	27.376	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	125	LEU	0	0.032	-0.001	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.033	0.000	23.445	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	127	PRO	0	-0.019	-0.018	24.571	0.002	0.002	0.000	0.000	0.000	0.000
135	A	128	VAL	0	-0.004	0.009	20.757	0.008	0.008	0.000	0.000	0.000	0.000
136	A	129	LEU	0	0.016	-0.001	17.883	0.001	0.001	0.000	0.000	0.000	0.000
137	A	130	ARG	1	0.762	0.872	20.292	0.034	0.034	0.000	0.000	0.000	0.000
138	A	131	ARG	1	0.904	0.956	21.260	0.056	0.056	0.000	0.000	0.000	0.000
139	A	132	LYS	1	0.907	0.960	16.397	0.083	0.083	0.000	0.000	0.000	0.000
140	A	133	VAL	0	0.018	0.031	16.749	0.003	0.003	0.000	0.000	0.000	0.000
141	A	134	MET	0	0.006	0.009	18.446	0.013	0.013	0.000	0.000	0.000	0.000
142	A	135	PHE	0	-0.016	-0.009	20.082	0.004	0.004	0.000	0.000	0.000	0.000
143	A	136	LEU	0	0.000	0.005	20.587	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	137	SER	0	-0.012	-0.041	22.452	0.011	0.011	0.000	0.000	0.000	0.000
145	A	138	ALA	0	-0.001	0.000	23.565	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	139	ASP	-1	-0.915	-0.952	25.959	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	140	ALA	0	0.056	0.015	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	141	GLN	0	-0.014	0.008	28.706	0.006	0.006	0.000	0.000	0.000	0.000
149	A	142	GLY	0	-0.053	-0.039	28.524	0.000	0.000	0.000	0.000	0.000	0.000
150	A	143	PHE	0	-0.042	-0.041	26.965	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	144	VAL	0	0.019	0.024	32.291	0.004	0.004	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.859	0.946	31.121	0.079	0.079	0.000	0.000	0.000	0.000
153	A	146	VAL	0	0.036	0.015	33.921	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	147	PRO	0	-0.014	0.007	33.883	0.002	0.002	0.000	0.000	0.000	0.000
155	A	148	GLU	-1	-0.814	-0.908	36.976	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	149	ASN	0	-0.032	-0.028	40.629	0.000	0.000	0.000	0.000	0.000	0.000
157	A	150	GLU	-1	-0.886	-0.944	37.676	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.822	0.935	37.824	0.041	0.041	0.000	0.000	0.000	0.000
159	A	152	LEU	0	-0.048	-0.022	33.706	0.000	0.000	0.000	0.000	0.000	0.000
160	A	153	VAL	0	-0.041	-0.022	37.766	0.002	0.002	0.000	0.000	0.000	0.000
161	A	154	TYR	0	-0.020	-0.016	36.035	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	155	ARG	1	0.820	0.908	38.752	0.045	0.045	0.000	0.000	0.000	0.000
163	A	156	ASP	-1	-0.717	-0.872	38.510	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	157	TRP	0	-0.060	-0.025	30.773	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	158	GLU	-1	-0.869	-0.943	37.119	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	159	MET	0	-0.038	-0.019	35.328	0.005	0.005	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.876	0.929	34.833	0.033	0.033	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.907	-0.961	35.271	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	162	LYS	1	0.815	0.914	34.629	0.033	0.033	0.000	0.000	0.000	0.000
170	A	163	TYR	0	0.002	-0.018	30.270	0.001	0.001	0.000	0.000	0.000	0.000
171	A	164	LEU	0	0.027	0.023	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.956	0.995	31.522	0.022	0.022	0.000	0.000	0.000	0.000
173	A	166	TYR	0	-0.087	-0.038	27.271	0.006	0.006	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.012	0.009	26.084	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	168	ASP	-1	-0.821	-0.893	24.936	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	169	LEU	0	-0.019	-0.007	26.485	0.003	0.003	0.000	0.000	0.000	0.000
177	A	170	PHE	0	0.032	0.016	27.466	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.916	0.970	28.539	0.067	0.067	0.000	0.000	0.000	0.000
179	A	172	VAL	0	0.037	0.025	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	173	ASP	-1	-0.887	-0.948	33.621	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	174	SER	0	0.040	-0.005	35.511	0.002	0.002	0.000	0.000	0.000	0.000
182	A	175	ARG	1	0.888	0.938	35.402	0.053	0.053	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.841	-0.929	33.620	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	177	ALA	0	0.015	0.009	37.598	0.001	0.001	0.000	0.000	0.000	0.000
185	A	178	GLU	-1	-0.907	-0.944	39.182	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	179	THR	0	-0.049	-0.020	39.543	0.001	0.001	0.000	0.000	0.000	0.000
187	A	180	LEU	0	-0.026	-0.007	35.638	0.000	0.000	0.000	0.000	0.000	0.000
188	A	181	THR	0	-0.072	-0.035	40.226	0.002	0.002	0.000	0.000	0.000	0.000
189	A	182	GLY	0	0.026	0.032	43.137	0.002	0.002	0.000	0.000	0.000	0.000
190	A	183	THR	0	-0.003	0.003	45.227	0.002	0.002	0.000	0.000	0.000	0.000
191	A	184	ASN	0	0.064	0.028	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	185	ASP	-1	-0.901	-0.953	45.421	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	186	LEU	0	0.035	0.008	38.825	0.000	0.000	0.000	0.000	0.000	0.000
194	A	187	ARG	1	0.837	0.906	41.533	0.017	0.017	0.000	0.000	0.000	0.000
195	A	188	GLU	-1	-0.816	-0.899	42.976	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	189	SER	0	-0.012	-0.013	40.622	0.000	0.000	0.000	0.000	0.000	0.000
197	A	190	CYS	0	-0.046	-0.024	38.702	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	191	ARG	1	0.875	0.924	39.626	0.014	0.014	0.000	0.000	0.000	0.000
199	A	192	ILE	0	0.047	0.030	41.844	0.001	0.001	0.000	0.000	0.000	0.000
200	A	193	ILE	0	0.034	0.032	35.762	0.000	0.000	0.000	0.000	0.000	0.000
201	A	194	ARG	1	0.877	0.952	36.374	0.009	0.009	0.000	0.000	0.000	0.000
202	A	195	SER	0	-0.112	-0.071	38.359	0.001	0.001	0.000	0.000	0.000	0.000
203	A	196	PHE	0	0.036	0.017	37.800	0.000	0.000	0.000	0.000	0.000	0.000
204	A	197	GLY	0	-0.014	-0.011	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	198	ALA	0	-0.030	-0.004	33.001	0.000	0.000	0.000	0.000	0.000	0.000
206	A	199	LYS	1	0.846	0.906	28.381	0.017	0.017	0.000	0.000	0.000	0.000
207	A	200	ILE	0	0.017	-0.005	29.521	0.003	0.003	0.000	0.000	0.000	0.000
208	A	201	ILE	0	-0.004	0.018	31.558	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	202	LEU	0	-0.013	0.001	29.019	0.003	0.003	0.000	0.000	0.000	0.000
210	A	203	ALA	0	0.057	0.019	32.590	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	204	THR	0	-0.055	-0.035	32.317	0.001	0.001	0.000	0.000	0.000	0.000
212	A	205	HIS	0	0.068	0.027	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	206	ALA	0	-0.023	-0.023	37.796	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	207	SER	0	-0.022	-0.012	39.703	0.000	0.000	0.000	0.000	0.000	0.000
215	A	208	GLY	0	0.033	0.006	37.491	0.002	0.002	0.000	0.000	0.000	0.000
216	A	209	VAL	0	-0.043	-0.007	32.767	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	210	ILE	0	-0.007	-0.001	36.122	0.003	0.003	0.000	0.000	0.000	0.000
218	A	211	VAL	0	0.005	-0.004	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	212	PHE	0	0.000	-0.012	35.316	0.003	0.003	0.000	0.000	0.000	0.000
220	A	213	ASP	-1	-0.818	-0.919	34.728	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	214	GLY	0	-0.049	-0.016	36.412	0.002	0.002	0.000	0.000	0.000	0.000
222	A	215	ASN	0	-0.043	-0.029	39.235	0.000	0.000	0.000	0.000	0.000	0.000
223	A	216	PHE	0	0.001	-0.002	38.823	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	217	TYR	0	-0.001	0.008	36.293	0.003	0.003	0.000	0.000	0.000	0.000
225	A	218	GLU	-1	-0.830	-0.906	37.537	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	219	ALA	0	-0.024	-0.009	36.113	0.002	0.002	0.000	0.000	0.000	0.000
227	A	220	SER	0	-0.013	0.003	37.907	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	221	PHE	0	-0.015	-0.018	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	222	ARG	1	0.941	0.965	37.637	0.023	0.023	0.000	0.000	0.000	0.000
230	A	223	SER	0	0.033	0.014	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	224	TRP	0	-0.025	-0.012	37.824	0.002	0.002	0.000	0.000	0.000	0.000
232	A	225	SER	0	0.030	0.006	38.672	0.001	0.001	0.000	0.000	0.000	0.000
233	A	226	LEU	0	0.040	-0.004	38.543	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	227	GLU	-1	-0.885	-0.948	35.814	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	228	GLY	0	-0.038	0.003	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	229	ARG	1	0.936	0.952	33.581	0.038	0.038	0.000	0.000	0.000	0.000
237	A	230	THR	0	0.028	0.018	30.988	0.000	0.000	0.000	0.000	0.000	0.000
238	A	231	GLY	0	0.051	0.012	29.047	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	232	ARG	1	0.961	0.988	28.927	0.045	0.045	0.000	0.000	0.000	0.000
240	A	233	GLY	0	0.007	0.000	30.419	0.002	0.002	0.000	0.000	0.000	0.000
241	A	234	ASP	-1	-0.828	-0.917	25.037	-0.096	-0.096	0.000	0.000	0.000	0.000
242	A	235	THR	0	-0.015	-0.014	25.408	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	236	CYS	0	-0.015	-0.006	26.481	0.004	0.004	0.000	0.000	0.000	0.000
244	A	237	THR	0	-0.003	-0.013	25.141	0.006	0.006	0.000	0.000	0.000	0.000
245	A	238	ALA	0	0.029	0.023	21.858	0.003	0.003	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.016	0.019	23.091	0.003	0.003	0.000	0.000	0.000	0.000
247	A	240	PHE	0	-0.010	-0.007	25.335	0.008	0.008	0.000	0.000	0.000	0.000
248	A	241	LEU	0	0.018	0.002	21.623	0.008	0.008	0.000	0.000	0.000	0.000
249	A	242	VAL	0	-0.012	0.002	20.194	0.008	0.008	0.000	0.000	0.000	0.000
250	A	243	GLY	0	0.019	-0.007	22.352	0.011	0.011	0.000	0.000	0.000	0.000
251	A	244	PHE	0	-0.019	-0.010	25.722	0.010	0.010	0.000	0.000	0.000	0.000
252	A	245	VAL	0	-0.011	-0.001	20.476	0.008	0.008	0.000	0.000	0.000	0.000
253	A	246	PHE	0	-0.018	-0.013	16.441	0.010	0.010	0.000	0.000	0.000	0.000
254	A	247	LYS	1	0.868	0.931	20.215	0.029	0.029	0.000	0.000	0.000	0.000
255	A	248	LYS	1	0.914	0.976	21.817	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	249	MET	0	-0.022	0.013	25.777	0.001	0.001	0.000	0.000	0.000	0.000
257	A	250	SER	0	0.035	0.016	28.946	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	251	ILE	0	0.088	0.035	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	252	GLU	-1	-0.840	-0.895	32.542	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	253	LYS	1	0.933	0.953	32.394	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	254	ALA	0	0.040	0.024	28.730	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	255	THR	0	0.000	-0.011	30.326	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	256	LYS	1	0.858	0.909	32.809	0.003	0.003	0.000	0.000	0.000	0.000
264	A	257	PHE	0	0.000	0.010	25.446	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	258	ALA	0	0.010	0.007	29.054	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	259	ALA	0	0.029	0.013	30.022	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	260	ALA	0	0.011	0.014	32.194	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	261	VAL	0	0.030	0.006	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	262	THR	0	-0.045	-0.029	29.855	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	263	SER	0	0.028	-0.003	31.358	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	264	VAL	0	-0.039	0.000	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	265	LYS	1	0.905	0.972	28.210	0.064	0.064	0.000	0.000	0.000	0.000
273	A	266	MET	0	-0.105	-0.026	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	267	ARG	1	0.856	0.926	32.087	0.038	0.038	0.000	0.000	0.000	0.000
275	A	268	HIS	1	0.761	0.858	28.639	0.062	0.062	0.000	0.000	0.000	0.000
276	A	269	PRO	0	0.073	0.039	31.983	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	270	GLY	0	0.010	0.015	28.345	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	271	PRO	0	0.028	0.004	23.738	0.007	0.007	0.000	0.000	0.000	0.000
279	A	272	LEU	0	0.015	0.011	23.734	0.005	0.005	0.000	0.000	0.000	0.000
280	A	273	ARG	1	0.932	0.975	24.231	0.052	0.052	0.000	0.000	0.000	0.000
281	A	274	ARG	1	1.003	0.988	18.469	0.082	0.082	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.882	-0.949	24.521	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	276	ASP	-1	-0.753	-0.859	27.657	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	277	LEU	0	-0.038	-0.026	22.883	0.003	0.003	0.000	0.000	0.000	0.000
285	A	278	GLU	-1	-0.902	-0.943	27.515	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	279	ALA	0	-0.066	-0.035	30.449	0.003	0.003	0.000	0.000	0.000	0.000
287	A	280	ILE	0	-0.068	-0.016	27.182	0.000	0.000	0.000	0.000	0.000	0.000
288	A	281	SER	0	-0.013	-0.002	30.983	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ILE)