FMO DATABASE

FMODB ID: 6N46Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3641526.19081
FMO2-HF: Nuclear repulsion	3533917.178307
FMO2-HF: Total energy	-107609.012503
FMO2-MP2: Total energy	-107926.542119

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.
-21.079	-15.887	4.084	-3.164	-6.111	0.02

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 : -0.015 / q_NPA : -0.028

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	0.050	0.050	3.753	-1.320	0.638	-0.017	-0.667	-1.275	0.003
4	A	7	LYS	1	0.917	0.941	5.385	0.828	0.879	-0.001	-0.006	-0.043	0.000
5	A	8	ARG	1	0.957	0.987	2.455	-16.849	-15.627	3.621	-1.978	-2.865	0.019
6	A	9	PHE	0	-0.023	-0.008	2.731	-0.736	0.261	0.363	-0.300	-1.061	-0.002
7	A	10	GLY	0	-0.009	0.011	7.009	0.035	0.035	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.870	0.939	10.397	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.006	-0.004	9.321	0.049	0.049	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.037	0.024	12.663	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.030	-0.020	14.025	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.028	-0.011	16.250	0.027	0.027	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.019	-0.008	19.217	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.030	0.002	21.726	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.003	0.005	25.515	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.831	-0.912	27.215	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.098	-0.058	28.211	0.005	0.005	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.045	0.007	31.008	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.947	-0.966	27.885	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.852	0.941	27.527	0.127	0.127	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.862	-0.952	27.085	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.001	-0.007	24.815	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.011	0.014	22.492	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.010	-0.001	22.423	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.051	-0.033	23.153	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.034	0.013	20.135	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.064	0.011	18.487	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.837	0.923	17.911	0.382	0.382	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.030	0.017	18.072	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.026	0.027	13.142	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.042	-0.016	13.459	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.064	-0.050	14.045	0.015	0.015	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.049	0.030	12.602	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.007	-0.013	8.646	-0.206	-0.206	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.882	0.946	9.511	0.311	0.311	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.860	-0.899	11.658	-0.848	-0.848	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.049	-0.013	6.011	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.003	-0.006	6.940	-0.459	-0.459	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.037	-0.022	5.441	0.146	0.146	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.889	-0.940	8.971	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.008	-0.003	11.894	0.093	0.093	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.049	-0.049	13.671	0.016	0.016	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.001	0.010	17.279	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.011	-0.022	19.588	0.025	0.025	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.658	-0.828	21.334	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.048	-0.030	22.964	0.013	0.013	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.033	0.039	25.708	0.012	0.012	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.091	-0.047	27.958	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.780	0.871	23.628	0.116	0.116	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.045	0.025	27.366	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.073	0.019	22.802	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.003	0.006	23.934	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.031	0.020	25.097	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.016	0.001	18.773	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.882	0.924	20.457	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.909	-0.953	21.968	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.859	-0.902	21.578	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.014	-0.001	19.225	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.077	-0.029	15.626	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.025	-0.009	11.661	0.036	0.036	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.808	0.883	8.471	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.022	0.012	12.949	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.003	-0.009	10.557	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.018	-0.023	13.492	0.009	0.009	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.020	-0.005	16.891	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.039	-0.006	18.677	0.010	0.010	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.011	-0.002	21.569	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.089	0.066	24.753	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.027	-0.025	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.045	-0.062	25.678	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.017	0.008	23.578	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.822	-0.907	22.374	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.058	0.024	24.133	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.035	0.012	24.561	0.011	0.011	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.051	-0.020	25.554	0.006	0.006	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.022	0.011	21.452	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	GLN	0	0.003	0.003	20.170	0.016	0.016	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.044	0.022	21.969	0.015	0.015	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.033	-0.016	24.615	0.012	0.012	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.019	-0.019	18.329	0.008	0.008	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.841	-0.914	20.025	0.032	0.032	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.081	-0.022	21.525	0.020	0.020	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.006	-0.006	22.350	0.012	0.012	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.017	-0.001	20.091	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.051	-0.013	16.296	0.021	0.021	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.946	0.972	11.146	-0.316	-0.316	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.020	-0.031	13.797	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.007	0.016	10.736	0.037	0.037	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.023	0.019	13.265	0.014	0.014	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.026	0.008	15.763	0.026	0.026	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.086	0.050	18.485	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.010	0.003	20.388	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.002	0.010	24.049	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.072	0.034	22.644	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.027	-0.024	21.627	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.031	-0.015	23.817	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.042	-0.027	27.056	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.022	0.009	25.676	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.016	0.004	26.720	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.848	-0.882	28.900	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.921	0.934	31.294	0.099	0.099	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.024	0.010	33.011	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.879	0.898	33.214	0.033	0.033	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.020	0.023	29.286	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.902	0.950	31.314	0.071	0.071	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.040	-0.009	34.046	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.018	0.015	29.772	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	TRP	0	-0.031	-0.019	27.004	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	GLN	0	0.005	-0.009	32.286	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.047	-0.008	35.293	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.064	-0.049	31.022	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.012	0.007	32.776	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.043	-0.006	28.376	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.006	0.013	31.323	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.007	-0.010	33.012	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.010	0.002	35.137	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.007	0.006	38.503	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.003	-0.011	37.560	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.838	-0.907	42.452	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.013	-0.006	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.027	0.026	44.999	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.038	-0.028	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.882	0.931	49.118	0.020	0.020	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.058	-0.030	52.281	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.841	-0.903	50.073	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.878	-0.937	53.624	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.039	-0.004	53.299	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.008	0.006	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.018	0.017	55.429	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.823	0.891	46.912	0.014	0.014	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.006	0.001	52.204	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.001	0.004	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.913	-0.963	49.311	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.023	0.002	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.030	-0.018	49.864	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.040	-0.006	51.862	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.892	0.974	42.497	0.020	0.020	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.057	-0.038	44.605	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.007	0.004	47.983	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.036	0.010	51.223	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	PRO	0	-0.052	-0.064	51.293	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.013	-0.001	48.474	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.022	-0.021	46.586	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.011	0.012	47.421	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.831	0.905	41.842	0.049	0.049	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.056	0.035	45.420	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.032	-0.040	41.472	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.082	-0.046	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.820	-0.884	40.803	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.006	0.006	41.510	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.063	-0.063	41.690	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.021	-0.022	43.278	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.034	0.010	47.038	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.019	0.010	47.870	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.011	-0.007	46.120	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.877	-0.925	49.184	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.903	0.964	50.899	0.041	0.041	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.013	0.001	52.668	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.914	0.925	54.000	0.031	0.031	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.009	-0.001	56.519	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.096	0.032	56.687	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.868	-0.931	57.742	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.072	-0.035	58.986	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.016	0.004	52.282	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.036	0.010	55.852	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.037	0.018	57.396	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.029	0.014	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.038	-0.017	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.889	-0.930	54.002	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.794	-0.893	56.270	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.008	0.004	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.052	0.030	51.715	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.762	0.883	52.769	0.021	0.021	0.000	0.000	0.000	0.000
174	A	177	HIS	1	0.744	0.854	52.581	0.027	0.027	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.826	-0.902	47.843	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.880	0.942	46.469	0.016	0.016	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.012	-0.016	43.137	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.033	0.028	45.979	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.011	0.009	40.734	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.013	-0.001	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.828	-0.903	41.220	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.977	0.990	44.010	0.037	0.037	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.013	-0.010	44.749	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.055	-0.031	40.689	0.002	0.002	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.919	-0.947	43.928	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.004	-0.006	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.015	0.004	39.123	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.056	-0.026	35.808	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.913	-0.951	31.844	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	193	TYR	0	-0.015	-0.023	28.538	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.009	-0.013	24.526	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.036	0.015	22.624	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.064	-0.026	18.402	0.012	0.012	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.026	0.024	16.071	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.036	-0.002	12.378	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.020	0.019	9.855	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.863	-0.913	9.359	-0.498	-0.498	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.017	-0.003	9.403	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.890	-0.943	12.761	-0.198	-0.198	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.041	-0.018	14.665	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	204	PRO	0	-0.029	-0.007	17.869	0.036	0.036	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.008	-0.022	21.589	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.037	-0.018	22.558	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.952	0.986	26.115	0.133	0.133	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.043	-0.024	28.539	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.038	-0.023	31.437	0.010	0.010	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.039	0.027	34.776	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	228	TYR	0	0.023	0.000	28.702	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.019	-0.008	28.630	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	230	ILE	0	0.046	0.040	22.693	0.000	0.000	0.000	0.000	0.000	0.000
211	A	231	PRO	0	0.033	0.003	26.834	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	232	CYS	0	-0.031	0.008	27.379	0.012	0.012	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.001	-0.012	29.226	0.009	0.009	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.023	-0.013	29.532	0.011	0.011	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.811	-0.903	30.203	-0.101	-0.101	0.000	0.000	0.000	0.000
216	A	236	ALA	0	0.049	0.000	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	237	ALA	0	-0.024	-0.006	27.440	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.909	0.958	29.258	0.081	0.081	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.858	-0.910	24.327	-0.193	-0.193	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.010	-0.015	24.216	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	241	GLU	-1	-0.995	-0.994	25.075	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	242	PHE	0	0.028	-0.015	27.284	0.005	0.005	0.000	0.000	0.000	0.000
223	A	243	LYS	1	0.896	0.950	19.952	0.227	0.227	0.000	0.000	0.000	0.000
224	A	244	ARG	1	0.928	0.977	22.586	0.066	0.066	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.009	-0.008	23.985	0.010	0.010	0.000	0.000	0.000	0.000
226	A	246	ALA	0	0.011	0.008	22.951	0.007	0.007	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.905	0.955	15.330	0.196	0.196	0.000	0.000	0.000	0.000
228	A	248	ARG	1	0.977	0.998	21.778	0.029	0.029	0.000	0.000	0.000	0.000
229	A	249	ALA	0	0.011	0.008	24.703	0.009	0.009	0.000	0.000	0.000	0.000
230	A	250	PHE	0	-0.009	-0.015	19.444	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.868	-0.923	20.573	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	252	VAL	0	-0.084	-0.048	22.783	0.012	0.012	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.058	-0.020	24.544	0.006	0.006	0.000	0.000	0.000	0.000
234	A	254	GLY	0	-0.013	0.002	22.741	0.001	0.001	0.000	0.000	0.000	0.000
235	A	255	CYS	0	-0.111	-0.051	20.263	0.002	0.002	0.000	0.000	0.000	0.000
236	A	256	THR	0	0.027	0.013	13.799	0.022	0.022	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.873	-0.934	14.216	-0.123	-0.123	0.000	0.000	0.000	0.000
238	A	258	TRP	0	-0.045	-0.070	13.707	-0.087	-0.087	0.000	0.000	0.000	0.000
239	A	259	GLY	0	0.038	0.014	15.627	0.029	0.029	0.000	0.000	0.000	0.000
240	A	260	ARG	1	0.795	0.895	18.997	0.170	0.170	0.000	0.000	0.000	0.000
241	A	261	ALA	0	0.060	0.033	22.075	0.016	0.016	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.795	-0.872	24.883	-0.163	-0.163	0.000	0.000	0.000	0.000
243	A	263	PHE	0	-0.043	-0.033	26.751	0.011	0.011	0.000	0.000	0.000	0.000
244	A	264	MET	0	0.014	0.017	30.882	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.004	-0.003	32.606	0.003	0.003	0.000	0.000	0.000	0.000
246	A	266	ASP	-1	-0.765	-0.862	36.093	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	267	ALA	0	0.019	-0.014	39.419	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.052	-0.017	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.020	-0.002	37.410	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	ASN	0	-0.031	-0.020	35.925	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	271	PRO	0	0.000	0.010	31.940	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	272	TYR	0	-0.049	-0.038	33.985	0.009	0.009	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.005	-0.016	26.504	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	274	LEU	0	-0.029	-0.011	30.865	0.009	0.009	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.877	-0.946	28.862	-0.105	-0.105	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.026	0.023	23.835	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	277	ASN	0	0.025	0.021	23.339	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	THR	0	0.054	0.009	20.250	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	279	ALA	0	-0.014	0.003	19.263	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.009	0.009	18.023	0.004	0.004	0.000	0.000	0.000	0.000
261	A	281	GLY	0	0.015	0.009	19.750	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	282	MET	0	0.002	-0.015	14.206	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	283	THR	0	0.057	0.044	19.185	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	284	ASP	-1	-0.848	-0.932	20.954	-0.402	-0.402	0.000	0.000	0.000	0.000
265	A	285	HIS	0	-0.021	0.012	21.988	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	286	SER	0	-0.043	-0.009	20.975	0.027	0.027	0.000	0.000	0.000	0.000
267	A	287	LEU	0	0.006	-0.017	21.719	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	288	PRO	0	0.053	0.025	17.030	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	289	PRO	0	0.036	0.013	16.769	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.834	0.943	17.822	0.228	0.228	0.000	0.000	0.000	0.000
271	A	291	ALA	0	0.033	-0.003	18.840	0.003	0.003	0.000	0.000	0.000	0.000
272	A	292	ALA	0	0.002	0.005	14.560	0.004	0.004	0.000	0.000	0.000	0.000
273	A	293	ARG	1	0.924	0.935	16.502	0.413	0.413	0.000	0.000	0.000	0.000
274	A	294	ALA	0	-0.056	-0.014	18.195	0.008	0.008	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.026	-0.009	15.794	0.031	0.031	0.000	0.000	0.000	0.000
276	A	296	GLY	0	-0.013	-0.004	16.113	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	297	ILE	0	-0.001	0.017	11.062	-0.064	-0.064	0.000	0.000	0.000	0.000
278	A	298	GLY	0	0.000	-0.006	12.259	0.073	0.073	0.000	0.000	0.000	0.000
279	A	299	TYR	0	-0.016	-0.049	12.199	-0.113	-0.113	0.000	0.000	0.000	0.000
280	A	300	SER	0	0.001	-0.007	9.773	-0.109	-0.109	0.000	0.000	0.000	0.000
281	A	301	GLU	-1	-0.909	-0.962	6.872	-1.503	-1.503	0.000	0.000	0.000	0.000
282	A	302	LEU	0	0.026	0.013	7.857	-0.094	-0.094	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.011	0.000	9.310	0.034	0.034	0.000	0.000	0.000	0.000
284	A	304	VAL	0	0.020	0.016	3.757	-0.248	0.052	0.008	-0.052	-0.255	0.000
285	A	305	LYS	1	0.845	0.911	5.402	1.031	1.031	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.009	0.032	6.791	0.259	0.259	0.000	0.000	0.000	0.000
287	A	307	LEU	0	0.006	-0.002	6.387	0.181	0.181	0.000	0.000	0.000	0.000
288	A	308	SER	0	-0.097	-0.065	3.727	0.065	0.282	0.003	-0.064	-0.156	0.000
289	A	309	LEU	0	0.033	0.024	5.024	0.328	0.360	-0.001	-0.001	-0.029	0.000
290	A	310	THR	0	-0.034	0.001	7.995	0.125	0.125	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.066	-0.031	3.096	-0.301	0.114	0.108	-0.096	-0.427	0.000

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