FMO DATABASE

FMODB ID: Z6ZYN

Calculation Name: 4EGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JNE1

Base Structure: X-ray

Registration Date: 2023-06-22

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3642302.615615
FMO2-HF: Nuclear repulsion	3534692.830144
FMO2-HF: Total energy	-107609.78547
FMO2-MP2: Total energy	-107927.270221

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:4:ILE)

Summations of interaction energy for fragment #1(A:4: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.
-18.241	-12.475	1.934	-2.534	-5.166	0.013

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.035

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	6	PRO	0	0.058	0.049	3.753	-1.402	0.510	-0.016	-0.640	-1.255	0.002
4	A	7	LYS	1	0.879	0.910	5.484	0.735	0.735	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.959	0.986	2.580	-13.978	-12.005	1.628	-1.405	-2.196	0.013
6	A	9	PHE	0	-0.016	-0.006	2.976	-0.677	0.247	0.161	-0.273	-0.812	-0.002
7	A	10	GLY	0	-0.009	0.015	7.075	0.023	0.023	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.874	0.944	10.467	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.000	-0.010	9.419	0.038	0.038	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.035	0.024	12.758	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.023	-0.019	14.139	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.017	-0.008	16.351	0.026	0.026	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.019	-0.009	19.303	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.037	0.009	21.822	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.003	0.001	25.610	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.842	-0.912	27.297	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.085	-0.043	28.213	0.005	0.005	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.047	0.006	31.078	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.952	-0.969	27.904	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.835	0.925	27.611	0.115	0.115	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.854	-0.955	27.182	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.007	-0.005	24.932	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.010	0.002	22.493	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.011	-0.001	22.523	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.060	-0.035	23.267	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.019	0.009	20.249	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.064	0.011	18.596	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.832	0.916	18.193	0.329	0.329	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.018	0.013	18.249	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.029	0.025	13.253	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.033	-0.012	13.556	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.052	-0.033	14.161	0.018	0.018	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.045	0.026	12.708	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.010	-0.012	8.720	-0.185	-0.185	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.883	0.937	9.638	0.262	0.262	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.867	-0.911	11.766	-0.737	-0.737	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.044	-0.009	6.170	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.006	-0.005	7.077	-0.392	-0.392	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.043	-0.023	5.556	0.141	0.141	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.841	-0.896	9.091	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.019	-0.007	11.953	0.080	0.080	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.035	-0.041	13.778	0.011	0.011	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.003	0.012	17.391	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.006	-0.018	19.704	0.024	0.024	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.649	-0.817	21.434	-0.146	-0.146	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.055	-0.029	23.084	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.038	0.041	25.788	0.010	0.010	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.097	-0.058	27.818	0.009	0.009	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.754	0.845	23.591	0.096	0.096	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.037	0.023	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.071	0.016	22.531	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.002	0.003	23.991	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.041	0.023	25.167	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.028	-0.006	18.756	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.884	0.920	20.519	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.913	-0.949	22.015	0.018	0.018	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.833	-0.876	21.781	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.006	0.004	19.288	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.070	-0.027	15.723	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.018	-0.004	11.661	0.029	0.029	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.800	0.879	8.564	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.019	0.009	12.994	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.013	-0.004	10.639	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.013	-0.023	13.565	0.016	0.016	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.012	-0.003	16.953	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.034	0.015	18.755	0.010	0.010	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.008	-0.002	21.310	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.086	0.058	24.815	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.027	-0.025	27.123	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.036	-0.058	25.615	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.007	0.002	23.626	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.821	-0.913	22.412	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.040	0.010	24.162	0.004	0.004	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.034	0.016	24.562	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.022	-0.003	25.561	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.018	0.013	21.614	0.009	0.009	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.007	0.001	20.133	0.015	0.015	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.047	0.022	21.981	0.013	0.013	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.032	-0.017	24.659	0.012	0.012	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.018	-0.015	18.545	0.008	0.008	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.831	-0.892	20.127	0.019	0.019	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.076	-0.022	21.520	0.019	0.019	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.002	-0.003	22.362	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.013	0.002	20.083	0.008	0.008	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.057	-0.020	16.338	0.020	0.020	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.958	0.979	11.392	-0.246	-0.246	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.027	-0.054	13.823	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.012	0.011	10.657	0.031	0.031	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.038	0.028	13.285	0.016	0.016	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.012	0.008	15.750	0.023	0.023	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.086	0.047	18.467	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.009	0.001	20.365	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.009	0.013	24.032	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.079	0.036	22.613	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.051	-0.034	21.550	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.014	-0.009	23.810	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.043	-0.022	27.027	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.021	0.010	25.664	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.025	0.005	26.706	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.854	-0.884	28.902	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.872	0.892	31.042	0.100	0.100	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.012	0.011	33.000	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.885	0.902	33.162	0.037	0.037	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.028	0.017	29.220	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.912	0.963	31.281	0.073	0.073	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.032	-0.006	34.010	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.022	0.016	29.660	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	TRP	0	-0.033	-0.015	26.887	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	GLN	0	0.026	0.002	32.231	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.071	-0.020	35.195	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.046	-0.051	30.908	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.013	0.009	32.697	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.048	-0.011	28.218	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.007	0.016	31.295	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.018	-0.012	32.967	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.021	0.004	35.096	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.028	-0.005	38.468	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.006	-0.010	37.533	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.813	-0.868	42.406	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.010	0.005	41.854	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.015	-0.001	44.960	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.022	-0.021	45.969	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.873	0.917	49.084	0.023	0.023	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.046	-0.026	52.248	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.841	-0.904	50.053	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.861	-0.930	53.580	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.026	-0.003	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.009	0.005	55.670	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.014	0.013	55.448	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.818	0.887	46.792	0.019	0.019	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.004	-0.003	52.154	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.002	0.003	53.828	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.898	-0.954	49.202	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.013	0.000	48.401	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.026	-0.015	49.815	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.042	-0.008	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.841	0.935	41.917	0.029	0.029	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.052	-0.029	44.497	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.004	0.014	47.935	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.040	-0.010	51.183	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	PRO	0	-0.034	-0.045	51.606	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.005	0.009	48.351	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.016	-0.018	46.594	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.006	0.010	47.400	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.836	0.900	41.890	0.052	0.052	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.047	0.032	45.538	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.032	-0.020	41.381	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.065	-0.038	40.486	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.813	-0.885	40.805	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.012	0.005	41.238	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.071	-0.066	41.455	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.020	-0.022	43.322	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.046	0.004	46.952	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.020	0.012	47.880	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.011	-0.010	46.045	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.885	-0.928	49.183	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.884	0.959	50.327	0.043	0.043	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.005	0.003	52.650	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.916	0.928	53.975	0.033	0.033	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.031	0.009	56.494	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.053	0.023	56.648	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.878	-0.944	57.702	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.042	-0.018	58.963	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.017	0.005	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.035	0.011	55.821	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.031	0.015	57.365	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.030	0.015	54.740	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.037	-0.016	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.891	-0.937	53.978	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.806	-0.885	56.530	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.005	-0.006	51.177	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.055	0.026	51.692	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.762	0.889	52.750	0.022	0.022	0.000	0.000	0.000	0.000
174	A	177	HIS	1	0.771	0.872	52.537	0.028	0.028	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.825	-0.907	47.820	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.885	0.939	46.802	0.019	0.019	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.025	-0.017	42.940	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.015	0.017	45.961	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.017	0.010	40.485	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.004	-0.004	44.705	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.833	-0.908	41.320	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.961	0.974	44.044	0.040	0.040	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.012	-0.013	44.723	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.052	-0.031	40.608	0.002	0.002	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.913	-0.947	43.902	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.002	0.001	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.013	0.003	39.084	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.057	-0.027	35.795	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.914	-0.954	31.942	-0.113	-0.113	0.000	0.000	0.000	0.000
190	A	193	TYR	0	-0.012	-0.027	28.573	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.009	-0.020	24.696	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.032	0.015	22.596	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.051	-0.021	18.441	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.010	0.013	16.086	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.036	-0.001	12.450	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.021	0.019	9.740	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.839	-0.891	9.171	-0.607	-0.607	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.021	0.001	9.490	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.880	-0.934	12.714	-0.213	-0.213	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.028	-0.008	14.774	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	204	PRO	0	-0.007	0.008	17.850	0.035	0.035	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.032	-0.012	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.040	-0.023	22.384	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.946	0.988	26.119	0.132	0.132	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.034	-0.017	28.472	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.033	-0.019	31.452	0.009	0.009	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.039	0.026	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	228	TYR	0	0.027	-0.002	28.735	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.010	-0.004	28.666	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	230	ILE	0	0.035	0.037	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	231	PRO	0	0.030	0.004	26.814	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	232	CYS	0	-0.037	0.000	27.185	0.013	0.013	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.003	-0.011	29.221	0.009	0.009	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.025	-0.010	29.489	0.010	0.010	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.819	-0.911	30.151	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	236	ALA	0	0.041	0.001	27.012	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	ALA	0	-0.020	-0.005	27.371	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.920	0.954	29.188	0.085	0.085	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.782	-0.887	23.632	-0.205	-0.205	0.000	0.000	0.000	0.000
220	A	240	ALA	0	0.007	-0.007	24.147	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	241	GLU	-1	-1.009	-1.004	25.001	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	242	PHE	0	0.024	-0.019	27.211	0.005	0.005	0.000	0.000	0.000	0.000
223	A	243	LYS	1	0.812	0.891	20.575	0.238	0.238	0.000	0.000	0.000	0.000
224	A	244	ARG	1	0.932	0.982	22.519	0.083	0.083	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.004	-0.005	23.905	0.009	0.009	0.000	0.000	0.000	0.000
226	A	246	ALA	0	0.010	0.007	23.018	0.007	0.007	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.855	0.915	14.955	0.231	0.231	0.000	0.000	0.000	0.000
228	A	248	ARG	1	0.962	0.992	21.716	0.050	0.050	0.000	0.000	0.000	0.000
229	A	249	ALA	0	0.002	0.002	24.630	0.010	0.010	0.000	0.000	0.000	0.000
230	A	250	PHE	0	0.001	-0.012	19.451	0.001	0.001	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.874	-0.926	20.600	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	252	VAL	0	-0.078	-0.045	22.711	0.012	0.012	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.063	-0.020	24.601	0.007	0.007	0.000	0.000	0.000	0.000
234	A	254	GLY	0	-0.006	0.003	22.676	0.003	0.003	0.000	0.000	0.000	0.000
235	A	255	CYS	0	-0.103	-0.039	20.314	0.002	0.002	0.000	0.000	0.000	0.000
236	A	256	THR	0	0.010	-0.007	13.785	0.018	0.018	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.826	-0.917	14.347	-0.171	-0.171	0.000	0.000	0.000	0.000
238	A	258	TRP	0	-0.040	-0.061	13.684	-0.085	-0.085	0.000	0.000	0.000	0.000
239	A	259	GLY	0	0.039	0.016	15.618	0.030	0.030	0.000	0.000	0.000	0.000
240	A	260	ARG	1	0.801	0.882	19.000	0.165	0.165	0.000	0.000	0.000	0.000
241	A	261	ALA	0	0.048	0.030	22.076	0.016	0.016	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.793	-0.850	24.868	-0.165	-0.165	0.000	0.000	0.000	0.000
243	A	263	PHE	0	-0.027	-0.026	26.511	0.010	0.010	0.000	0.000	0.000	0.000
244	A	264	MET	0	0.010	0.013	30.855	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.004	0.001	32.527	0.002	0.002	0.000	0.000	0.000	0.000
246	A	266	ASP	-1	-0.755	-0.835	36.060	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	267	ALA	0	0.016	-0.014	39.382	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.051	-0.017	41.590	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.005	0.005	37.362	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	ASN	0	-0.044	-0.032	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	271	PRO	0	0.004	0.010	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	272	TYR	0	-0.068	-0.063	33.936	0.008	0.008	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.003	-0.014	26.507	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	274	LEU	0	-0.025	-0.008	30.838	0.009	0.009	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.829	-0.912	28.662	-0.101	-0.101	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.025	0.024	23.818	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	277	ASN	0	0.013	0.013	22.967	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	278	THR	0	0.048	0.006	20.332	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	279	ALA	0	-0.008	0.007	19.280	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.001	0.012	18.070	0.005	0.005	0.000	0.000	0.000	0.000
261	A	281	GLY	0	0.023	0.013	19.806	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	282	MET	0	0.013	-0.011	14.384	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	283	THR	0	0.037	0.036	19.265	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	284	ASP	-1	-0.860	-0.935	21.038	-0.380	-0.380	0.000	0.000	0.000	0.000
265	A	285	HIS	0	0.001	0.008	22.082	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	286	SER	0	-0.039	-0.013	21.129	0.025	0.025	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.003	-0.019	21.777	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	288	PRO	0	0.070	0.038	17.049	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	289	PRO	0	0.034	0.010	16.830	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.824	0.937	17.883	0.218	0.218	0.000	0.000	0.000	0.000
271	A	291	ALA	0	0.033	0.005	18.916	0.002	0.002	0.000	0.000	0.000	0.000
272	A	292	ALA	0	0.008	0.002	14.589	0.002	0.002	0.000	0.000	0.000	0.000
273	A	293	ARG	1	0.894	0.937	16.514	0.386	0.386	0.000	0.000	0.000	0.000
274	A	294	ALA	0	-0.050	-0.013	18.225	0.008	0.008	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.029	-0.011	15.974	0.029	0.029	0.000	0.000	0.000	0.000
276	A	296	GLY	0	-0.012	-0.003	16.109	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	297	ILE	0	-0.017	0.008	11.021	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	298	GLY	0	0.005	-0.003	12.306	0.070	0.070	0.000	0.000	0.000	0.000
279	A	299	TYR	0	-0.010	-0.044	12.254	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	300	SER	0	-0.002	-0.009	9.843	-0.103	-0.103	0.000	0.000	0.000	0.000
281	A	301	GLU	-1	-0.906	-0.962	6.885	-1.468	-1.468	0.000	0.000	0.000	0.000
282	A	302	LEU	0	0.025	0.015	7.919	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.008	0.004	9.637	0.025	0.025	0.000	0.000	0.000	0.000
284	A	304	VAL	0	0.015	0.011	3.894	-0.232	0.034	0.004	-0.042	-0.228	0.000
285	A	305	LYS	1	0.855	0.912	5.400	1.127	1.127	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.010	0.028	6.803	0.229	0.229	0.000	0.000	0.000	0.000
287	A	307	LEU	0	0.004	-0.003	6.495	0.170	0.170	0.000	0.000	0.000	0.000
288	A	308	SER	0	-0.088	-0.050	3.721	0.020	0.251	0.005	-0.071	-0.166	0.000
289	A	309	LEU	0	0.036	0.026	5.004	0.297	0.329	-0.001	-0.001	-0.029	0.000
290	A	310	THR	0	-0.046	-0.016	7.983	0.121	0.121	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.085	-0.033	2.942	-0.338	0.090	0.153	-0.102	-0.480	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)