FMO DATABASE

FMODB ID: 85M9Y

Calculation Name: 4QLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5303728.901953
FMO2-HF: Nuclear repulsion	5173941.202419
FMO2-HF: Total energy	-129787.699533
FMO2-MP2: Total energy	-130173.822385

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.455	-10.863	7.077	-5.039	-7.63	-0.044

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.049

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	5	THR	0	-0.023	-0.009	3.723	-0.243	1.780	-0.035	-0.856	-1.132	0.000
4	A	6	VAL	0	0.014	0.012	5.946	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.884	-0.935	9.702	-0.353	-0.353	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.080	-0.055	11.858	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.005	0.021	13.317	0.075	0.075	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.007	-0.034	16.373	0.046	0.046	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.021	-0.006	17.766	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.006	0.012	21.578	0.010	0.010	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.865	-0.927	25.276	-0.263	-0.263	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.042	-0.014	25.690	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.007	0.007	28.257	0.019	0.019	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.014	-0.003	30.461	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.810	-0.919	32.029	-0.269	-0.269	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.102	-0.039	34.571	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.000	0.005	35.896	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.802	-0.884	34.387	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.032	0.001	32.021	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.034	0.000	26.659	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.867	-0.936	28.782	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.049	-0.037	24.661	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.000	0.014	21.865	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.894	0.946	20.261	0.276	0.276	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.001	0.002	17.260	0.014	0.014	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.928	0.978	13.579	0.559	0.559	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.004	-0.011	8.602	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.712	-0.839	8.617	-1.502	-1.502	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.030	-0.022	4.204	0.875	1.112	-0.001	-0.013	-0.223	0.000
30	A	32	VAL	0	0.044	0.013	4.030	-0.960	-0.693	0.000	-0.094	-0.173	0.000
31	A	33	GLY	0	0.031	0.042	2.539	2.790	3.840	0.098	-0.392	-0.756	-0.001
32	A	34	TYR	0	-0.041	-0.029	1.967	-19.120	-17.256	7.013	-3.675	-5.202	-0.043
33	A	35	HIS	0	0.051	0.014	3.772	1.823	1.974	0.002	-0.009	-0.144	0.000
34	A	36	GLY	0	0.022	0.003	6.188	0.487	0.487	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.022	0.019	6.387	-0.788	-0.788	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.005	-0.007	9.489	0.023	0.023	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.031	0.029	10.454	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.035	-0.024	11.640	0.402	0.402	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.010	0.008	12.589	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.021	0.008	13.899	0.183	0.183	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.056	-0.009	16.443	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.022	0.024	18.500	0.039	0.039	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.024	-0.003	20.366	0.034	0.034	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.002	-0.004	23.783	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.001	-0.019	25.315	0.017	0.017	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.004	0.013	21.488	0.025	0.025	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.009	0.005	17.727	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.041	0.001	12.793	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.025	0.011	12.755	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.010	-0.021	12.068	0.254	0.254	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.041	-0.030	7.497	0.154	0.154	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.014	-0.004	10.837	0.267	0.267	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.088	-0.042	9.516	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.850	-0.919	9.730	0.832	0.832	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.916	-0.956	12.483	0.370	0.370	0.000	0.000	0.000	0.000
56	A	58	TYR	0	-0.083	-0.062	14.072	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.003	0.024	13.944	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.053	0.026	13.775	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.055	-0.040	14.794	0.103	0.103	0.000	0.000	0.000	0.000
60	A	62	TRP	0	0.009	-0.022	14.364	0.070	0.070	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.805	0.901	10.486	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.905	-0.951	14.115	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.048	-0.024	16.788	0.018	0.018	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.037	-0.020	10.197	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.803	-0.899	12.126	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.065	-0.025	14.260	0.054	0.054	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.022	-0.007	15.168	0.020	0.020	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.068	-0.036	16.222	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.008	-0.017	13.063	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.017	0.020	12.638	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.072	0.010	5.501	-0.220	-0.220	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.005	-0.003	7.830	-0.521	-0.521	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.957	-0.969	9.582	-0.950	-0.950	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.070	-0.046	9.700	0.075	0.075	0.000	0.000	0.000	0.000
75	A	77	GLN	0	0.008	0.027	6.469	-0.955	-0.955	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.001	-0.012	7.363	0.988	0.988	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.008	0.000	8.411	-0.610	-0.610	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.017	0.016	10.896	0.399	0.399	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.027	0.005	13.262	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.784	-0.874	15.858	-0.498	-0.498	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.028	0.011	18.370	0.022	0.022	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.048	0.019	21.578	0.029	0.029	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.009	-0.020	23.843	0.013	0.013	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.065	-0.053	21.620	0.054	0.054	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.006	-0.011	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.028	-0.016	19.538	0.030	0.030	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.015	-0.006	18.819	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.018	-0.024	19.346	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.032	-0.009	20.723	0.045	0.045	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.029	0.005	24.195	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.005	-0.002	26.766	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.013	0.016	25.651	0.019	0.019	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.068	-0.038	22.977	0.041	0.041	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.870	-0.946	27.025	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.010	-0.009	29.258	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.027	-0.008	32.159	0.010	0.010	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.007	0.016	26.863	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.007	-0.002	30.519	0.015	0.015	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.856	0.915	33.503	0.180	0.180	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.765	0.865	35.737	0.202	0.202	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.028	0.041	27.735	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.029	-0.038	31.399	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.003	-0.015	27.088	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.813	0.889	27.694	0.274	0.274	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.716	-0.853	28.033	-0.344	-0.344	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.015	-0.009	23.383	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.011	-0.004	23.368	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.890	0.964	23.167	0.395	0.395	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.007	-0.012	22.733	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	112	ASN	0	0.043	0.010	19.177	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.835	-0.899	18.648	-0.629	-0.629	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.862	0.907	19.696	0.413	0.413	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.024	0.009	17.277	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.078	-0.044	14.951	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.020	-0.004	15.267	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.062	-0.013	16.152	0.017	0.017	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.032	-0.003	10.116	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.041	0.030	12.873	0.025	0.025	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.124	-0.069	7.723	0.212	0.212	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.839	-0.925	14.599	-0.650	-0.650	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.829	0.906	16.460	0.813	0.813	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.019	0.011	15.632	-0.166	-0.166	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.008	0.001	15.458	0.177	0.177	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.006	-0.013	15.877	0.155	0.155	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.031	0.036	16.776	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.009	-0.009	17.125	0.105	0.105	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.047	0.026	19.382	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.053	0.048	21.830	0.045	0.045	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.007	0.009	23.879	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.031	-0.015	25.468	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.061	0.037	22.907	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.000	-0.004	23.527	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.052	-0.027	25.733	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.044	0.007	21.398	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.001	0.010	22.989	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.032	-0.010	24.147	0.012	0.012	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.757	-0.865	27.345	-0.353	-0.353	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.024	0.022	20.454	0.009	0.009	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.054	-0.040	24.352	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.087	-0.074	26.341	0.019	0.019	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.050	-0.047	26.365	0.050	0.050	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.075	-0.030	26.041	0.022	0.022	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.011	0.022	23.200	0.044	0.044	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.024	-0.012	18.683	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.899	-0.919	21.419	-0.576	-0.576	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.029	-0.008	20.276	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.814	-0.877	20.309	-0.538	-0.538	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.822	0.911	18.306	0.913	0.913	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.042	0.019	21.058	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.031	-0.006	21.094	0.061	0.061	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.023	0.007	23.141	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.017	-0.011	22.940	0.040	0.040	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.007	-0.002	26.865	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.035	0.006	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.031	0.013	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.070	0.025	33.059	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.796	0.885	35.269	0.232	0.232	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.012	0.006	34.939	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.028	0.024	36.876	0.012	0.012	0.000	0.000	0.000	0.000
160	A	162	SER	0	0.038	-0.007	39.954	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.056	0.032	38.925	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.044	0.014	36.339	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.870	0.943	38.515	0.195	0.195	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.004	0.007	40.415	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.003	0.008	35.287	0.005	0.005	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.001	-0.027	35.358	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.855	-0.914	38.439	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.023	-0.014	41.791	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.010	-0.004	37.634	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.811	0.902	37.767	0.190	0.190	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.074	-0.059	40.128	0.011	0.011	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.016	0.009	41.242	0.007	0.007	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.025	-0.007	36.394	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.045	-0.007	40.533	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.034	-0.025	43.229	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.015	0.017	43.457	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.000	0.000	40.107	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.887	0.908	34.524	0.092	0.092	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.857	-0.938	37.790	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.029	0.015	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.002	-0.007	33.291	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.021	0.001	35.760	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.028	0.027	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.026	0.006	36.021	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.872	0.954	27.798	0.213	0.213	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.031	-0.044	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.005	0.004	37.624	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.029	0.016	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.034	-0.013	35.900	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.018	-0.006	37.551	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.065	-0.034	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.002	0.007	34.957	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.933	0.989	38.253	0.125	0.125	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.040	0.027	37.576	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.046	0.008	37.769	0.011	0.011	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.810	0.891	38.767	0.079	0.079	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.039	0.031	36.355	0.008	0.008	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.019	-0.024	38.260	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.891	-0.932	41.393	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.903	-0.950	35.565	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.847	0.925	35.509	0.087	0.087	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.076	0.030	40.198	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.033	-0.005	41.674	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.016	0.041	43.212	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.856	-0.935	45.026	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.914	-1.018	41.580	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.064	0.000	38.874	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.006	-0.003	39.613	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.057	0.030	41.053	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.007	-0.005	31.864	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.014	-0.031	36.156	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.016	0.019	36.874	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.012	0.003	33.672	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.051	0.015	30.008	0.008	0.008	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.004	0.008	32.678	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	218	ASN	0	0.026	-0.004	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.867	0.953	29.759	0.095	0.095	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.016	0.001	28.150	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.796	0.902	31.045	0.079	0.079	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.849	-0.907	31.883	-0.087	-0.087	0.000	0.000	0.000	0.000
221	A	223	HIS	0	-0.072	-0.033	26.274	0.013	0.013	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.005	0.004	25.496	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.752	-0.878	28.296	-0.185	-0.185	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.011	0.015	30.215	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	227	ASN	0	0.020	-0.001	32.657	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.034	0.000	27.981	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.010	0.012	30.068	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.002	-0.010	31.432	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.008	-0.006	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.013	-0.021	26.363	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.013	0.000	30.404	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.801	-0.871	33.813	-0.205	-0.205	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.015	0.010	28.283	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	236	LEU	0	0.041	0.030	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.803	-0.877	32.791	-0.203	-0.203	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.124	-0.055	33.048	0.003	0.003	0.000	0.000	0.000	0.000
237	A	239	HIS	0	0.005	-0.012	31.547	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	240	ASN	0	0.036	-0.015	33.757	0.015	0.015	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.011	0.031	31.878	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.725	-0.830	34.483	-0.261	-0.261	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.810	0.910	34.311	0.284	0.284	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.004	-0.007	38.015	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.787	0.888	31.977	0.329	0.329	0.000	0.000	0.000	0.000
244	A	246	THR	0	0.016	0.002	39.545	0.010	0.010	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.850	-0.899	36.776	-0.270	-0.270	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.031	0.028	34.260	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	249	THR	0	0.012	-0.003	35.294	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	250	HIS	0	0.025	0.022	36.526	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.051	0.035	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	PHE	0	0.035	0.008	30.374	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.782	0.878	32.793	0.259	0.259	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.096	-0.054	34.181	0.016	0.016	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.025	0.035	27.907	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.838	-0.922	27.530	-0.350	-0.350	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.038	-0.027	24.247	0.008	0.008	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.787	0.884	23.682	0.581	0.581	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.031	0.014	25.469	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.057	-0.029	25.025	0.034	0.034	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.008	-0.007	26.877	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	262	MET	0	-0.025	-0.007	25.134	0.017	0.017	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.011	0.001	29.317	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	PHE	0	0.005	0.006	26.994	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.000	0.012	33.109	0.006	0.006	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.934	-0.967	36.497	-0.148	-0.148	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.813	-0.910	34.244	-0.224	-0.224	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.012	-0.017	37.168	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.047	-0.018	33.678	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.065	-0.043	31.160	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.037	0.031	34.825	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.797	-0.904	35.005	-0.243	-0.243	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.867	-0.942	36.410	-0.200	-0.200	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.047	-0.038	37.462	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.042	-0.012	32.011	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.913	0.962	33.623	0.208	0.208	0.000	0.000	0.000	0.000
275	A	277	ALA	0	-0.019	-0.008	35.240	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.038	-0.016	30.792	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.074	0.026	31.927	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.893	-0.943	32.885	-0.239	-0.239	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.744	0.844	34.898	0.284	0.284	0.000	0.000	0.000	0.000
280	A	282	PHE	0	0.033	0.007	29.217	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.834	0.935	32.684	0.316	0.316	0.000	0.000	0.000	0.000
282	A	284	TYR	0	-0.120	-0.068	29.957	0.029	0.029	0.000	0.000	0.000	0.000
283	A	285	HIS	0	-0.035	-0.012	30.549	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.922	0.958	30.043	0.332	0.332	0.000	0.000	0.000	0.000
285	A	287	HIS	0	0.010	0.013	30.833	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.022	-0.009	28.943	0.013	0.013	0.000	0.000	0.000	0.000
287	A	289	PHE	0	0.002	0.002	31.513	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.024	0.008	29.250	0.008	0.008	0.000	0.000	0.000	0.000
289	A	291	PRO	0	-0.048	-0.030	32.170	0.004	0.004	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.821	-0.915	31.829	-0.161	-0.161	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.068	-0.057	32.086	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.011	0.008	29.021	0.015	0.015	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.060	0.038	31.923	0.005	0.005	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.902	0.953	29.626	0.251	0.251	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.956	-0.989	28.149	-0.271	-0.271	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.019	0.001	26.304	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.010	0.005	22.330	0.006	0.006	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.003	0.007	19.637	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.040	0.012	22.970	0.010	0.010	0.000	0.000	0.000	0.000
300	A	302	ASN	0	-0.031	-0.023	24.969	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	PHE	0	0.074	0.038	21.571	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	304	SER	0	0.008	0.008	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.082	-0.043	25.963	0.003	0.003	0.000	0.000	0.000	0.000
304	A	306	TRP	0	-0.014	-0.028	21.115	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.022	0.018	21.268	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.040	0.011	22.781	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.049	-0.018	24.842	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.074	0.041	19.163	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	311	TYR	0	0.042	0.028	18.996	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	312	HIS	0	-0.036	-0.017	22.027	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	313	PHE	0	-0.032	-0.015	23.350	0.006	0.006	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.013	-0.023	17.722	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.057	-0.011	20.865	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.038	-0.008	23.244	0.050	0.050	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.879	0.927	22.010	0.390	0.390	0.000	0.000	0.000	0.000
316	A	318	HIS	0	-0.010	0.009	25.764	0.014	0.014	0.000	0.000	0.000	0.000
317	A	319	PHE	0	-0.011	-0.009	28.825	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	320	LYS	1	0.873	0.945	25.576	0.492	0.492	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.954	0.977	31.277	0.252	0.252	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.997	0.989	35.060	0.195	0.195	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.740	-0.861	36.188	-0.264	-0.264	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.029	-0.018	38.822	0.008	0.008	0.000	0.000	0.000	0.000
323	A	325	ALA	0	-0.034	-0.012	39.646	0.009	0.009	0.000	0.000	0.000	0.000
324	A	326	PHE	0	0.000	-0.015	34.972	0.004	0.004	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.053	0.069	41.195	0.004	0.004	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.240	-0.131	43.948	0.012	0.012	0.000	0.000	0.000	0.000
327	A	329	LYS	1	1.115	1.061	42.587	0.138	0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)