FMO DATABASE

FMODB ID: QY19Y

Calculation Name: 3WGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q890V3

Base Structure: X-ray

Registration Date: 2023-06-21

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4622488.135203
FMO2-HF: Nuclear repulsion	4496531.548421
FMO2-HF: Total energy	-125956.586782
FMO2-MP2: Total energy	-126324.775974

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:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-51.66	-48.118	6.096	-4.579	-5.062	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.927 / q_NPA : 0.942

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	ARG	1	0.862	0.943	3.800	43.927	45.526	-0.010	-0.598	-0.991	0.003
4	A	7	ILE	0	0.039	0.014	6.015	2.332	2.332	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.018	0.014	9.032	0.384	0.384	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.014	-0.003	12.621	0.505	0.505	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.018	0.022	15.109	0.494	0.494	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.020	0.013	18.643	0.478	0.478	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.046	-0.075	18.302	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.020	0.010	21.517	0.406	0.406	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.032	-0.006	22.190	-0.485	-0.485	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.063	0.049	19.093	-0.266	-0.266	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.081	0.042	17.928	-0.560	-0.560	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.908	0.959	17.160	10.910	10.910	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.037	0.016	17.576	-0.390	-0.390	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.008	-0.007	12.991	-0.448	-0.448	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.863	-0.903	13.056	-15.945	-15.945	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.828	0.912	13.039	12.278	12.278	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.055	0.032	13.369	-0.388	-0.388	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.001	-0.004	7.530	-0.573	-0.573	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.919	0.963	8.585	14.996	14.996	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.056	-0.013	10.820	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.059	-0.038	7.232	0.268	0.268	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.826	-0.911	6.284	-24.632	-24.632	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.890	-0.924	3.044	-35.268	-34.256	0.071	-0.353	-0.730	-0.002
26	A	29	MET	0	-0.063	-0.036	2.039	-11.759	-11.423	6.035	-3.606	-2.766	-0.053
27	A	30	GLU	-1	-0.815	-0.880	3.598	-34.050	-33.600	0.002	0.000	-0.453	0.000
28	A	31	LEU	0	-0.071	-0.025	5.515	-0.073	-0.111	-0.001	-0.001	0.040	0.000
29	A	32	GLH	0	-0.059	-0.063	6.614	1.156	1.156	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.016	-0.025	10.176	1.034	1.034	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.012	0.013	13.879	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.029	0.005	14.855	0.653	0.653	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.041	-0.019	19.445	0.483	0.483	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.996	0.980	23.043	11.197	11.197	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.923	0.976	26.164	9.763	9.763	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.870	-0.940	27.378	-9.566	-9.566	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.005	-0.004	28.056	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.007	-0.002	29.136	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.876	0.929	26.122	10.737	10.737	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.034	0.021	28.501	0.177	0.177	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.722	-0.861	26.168	-10.718	-10.718	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.133	-0.064	21.922	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.082	-0.053	23.567	-0.317	-0.317	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.016	0.027	21.838	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.014	-0.015	18.893	-0.256	-0.256	0.000	0.000	0.000	0.000
46	A	49	LYS	1	1.001	1.007	11.273	19.856	19.856	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.044	-0.009	16.800	-0.361	-0.361	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.026	0.017	17.260	0.297	0.297	0.000	0.000	0.000	0.000
49	A	52	HIS	0	0.039	0.064	20.107	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.026	-0.008	21.603	-0.384	-0.384	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.034	-0.061	22.758	-0.283	-0.283	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.957	0.978	18.893	14.381	14.381	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.029	-0.001	17.594	-0.612	-0.612	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.868	-0.945	17.932	-15.048	-15.048	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.010	-0.004	18.775	-0.555	-0.555	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.065	-0.042	12.787	-0.373	-0.373	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.997	0.995	13.688	16.216	16.216	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.921	-0.960	12.040	-21.964	-21.964	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.044	-0.009	9.690	-2.651	-2.651	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.055	-0.040	8.918	-1.377	-1.377	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.836	-0.909	5.797	-40.355	-40.355	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.017	-0.018	9.180	1.764	1.764	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.015	0.021	11.528	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.004	-0.006	11.408	0.800	0.800	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.016	-0.019	15.227	0.415	0.415	0.000	0.000	0.000	0.000
66	A	69	CYS	0	-0.056	-0.018	17.410	0.186	0.186	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.037	-0.014	20.117	0.422	0.422	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.017	0.003	23.731	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	72	SER	0	0.004	0.014	26.271	0.182	0.182	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.079	0.035	27.829	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.005	-0.024	29.186	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.863	-0.934	28.303	-9.661	-9.661	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.055	-0.029	23.075	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.016	-0.006	26.925	-0.287	-0.287	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.848	-0.928	29.484	-9.573	-9.573	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.074	-0.049	24.836	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.021	0.011	23.251	-0.502	-0.502	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.044	0.011	23.257	-0.555	-0.555	0.000	0.000	0.000	0.000
79	A	82	MET	0	0.011	0.022	24.435	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.023	-0.007	18.667	-0.416	-0.416	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.061	0.032	19.801	-0.719	-0.719	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.076	-0.050	20.433	-0.363	-0.363	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.077	-0.049	19.335	-0.287	-0.287	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.024	-0.014	13.995	-0.967	-0.967	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.055	0.041	11.764	2.512	2.512	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.013	0.007	15.114	-0.233	-0.233	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.026	0.021	14.074	0.090	0.090	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.805	-0.873	17.082	-12.487	-12.487	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.049	0.006	20.155	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.055	-0.040	22.487	0.517	0.517	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.850	-0.928	25.734	-9.860	-9.860	0.000	0.000	0.000	0.000
92	A	95	ASN	0	0.000	0.013	28.194	0.412	0.412	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.062	0.002	29.910	0.122	0.122	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.024	0.018	32.429	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.900	0.938	32.754	8.443	8.443	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.030	0.030	28.472	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.015	-0.001	30.074	-0.318	-0.318	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.083	0.041	31.949	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	102	HIS	0	-0.078	-0.051	24.305	0.201	0.201	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.009	-0.007	25.248	-0.306	-0.306	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.926	-0.949	27.404	-9.305	-9.305	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.925	0.977	28.740	9.923	9.923	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.031	-0.011	22.201	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.834	-0.897	24.286	-12.184	-12.184	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.957	-0.976	25.302	-10.069	-10.069	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.068	-0.033	23.389	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.004	-0.014	20.541	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.907	0.947	21.558	10.916	10.916	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.880	0.954	23.615	10.776	10.776	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.015	-0.004	20.984	0.019	0.019	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.032	-0.001	20.041	-0.652	-0.652	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.033	-0.014	16.709	-1.795	-1.795	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.025	-0.016	14.731	0.791	0.791	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.013	-0.034	16.888	-0.586	-0.586	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.054	-0.003	16.885	0.502	0.502	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.016	-0.013	19.540	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.078	-0.052	22.405	0.091	0.091	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.008	-0.003	18.030	0.351	0.351	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.073	0.023	20.947	0.138	0.138	0.000	0.000	0.000	0.000
120	A	123	TRP	0	-0.005	-0.008	21.806	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.810	-0.874	24.485	-9.153	-9.153	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.036	0.027	25.356	0.229	0.229	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.025	0.000	23.312	-0.341	-0.341	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.005	-0.014	20.637	0.192	0.192	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.014	-0.013	24.432	0.228	0.228	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.013	0.000	26.697	0.314	0.314	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.016	0.016	22.311	0.260	0.260	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.014	-0.014	26.596	0.379	0.379	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.818	0.906	29.460	9.386	9.386	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.046	0.038	28.467	0.233	0.233	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.014	0.004	28.613	0.215	0.215	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.023	-0.017	31.326	0.219	0.219	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.988	-1.007	34.507	-7.974	-7.974	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.041	-0.023	33.418	0.156	0.156	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.040	-0.015	32.609	0.135	0.135	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.022	-0.001	36.218	0.239	0.239	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.057	0.048	39.349	0.092	0.092	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.875	0.940	40.766	6.836	6.836	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.059	0.011	42.330	0.040	0.040	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.777	0.894	42.083	6.536	6.536	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.059	0.037	35.609	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.044	-0.008	38.017	0.033	0.033	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.005	0.011	33.226	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.006	-0.017	35.066	0.223	0.223	0.000	0.000	0.000	0.000
145	A	148	TRP	0	0.004	-0.009	31.587	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.013	-0.040	33.387	0.208	0.208	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.939	0.980	34.775	7.278	7.278	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.066	0.022	32.940	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.030	0.006	32.403	0.197	0.197	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.053	0.018	33.355	-0.151	-0.151	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.066	-0.022	28.861	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.102	0.051	33.544	0.148	0.148	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.027	0.001	35.546	0.055	0.055	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.024	-0.016	35.686	0.219	0.219	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.875	-0.963	34.940	-8.081	-8.081	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.054	-0.021	38.319	0.160	0.160	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.029	-0.025	41.004	0.158	0.158	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.929	0.973	36.231	7.838	7.838	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.858	0.949	39.732	7.230	7.230	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.048	-0.004	44.412	0.094	0.094	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.009	-0.017	47.471	0.018	0.018	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.096	0.070	50.066	0.065	0.065	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.061	-0.022	44.848	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.988	1.008	44.478	6.284	6.284	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.057	-0.053	39.254	-0.303	-0.303	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.024	0.017	40.460	0.175	0.175	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.061	-0.018	35.466	-0.241	-0.241	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.018	-0.019	37.844	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.076	-0.053	35.684	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.056	0.029	35.824	0.238	0.238	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.003	-0.032	37.538	-0.186	-0.186	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.034	0.004	37.007	0.161	0.161	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.039	0.031	40.112	0.069	0.069	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.850	0.912	42.640	6.600	6.600	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.038	0.017	43.865	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.041	0.023	43.756	0.024	0.024	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.031	-0.010	37.772	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.797	-0.906	41.850	-6.706	-6.706	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.884	0.958	44.104	5.998	5.998	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.036	-0.027	40.930	0.015	0.015	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.841	0.900	36.558	7.511	7.511	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.040	-0.017	41.840	0.029	0.029	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.009	0.004	43.965	0.052	0.052	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.924	-0.967	44.860	-5.861	-5.861	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.046	-0.012	44.951	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	CYS	0	0.017	-0.005	46.048	0.137	0.137	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.871	-0.917	46.018	-6.502	-6.502	0.000	0.000	0.000	0.000
188	A	191	PHE	0	-0.004	-0.004	43.770	0.045	0.045	0.000	0.000	0.000	0.000
189	A	192	THR	0	0.002	-0.002	46.202	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.030	-0.010	42.853	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.859	0.924	44.536	5.853	5.853	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.877	-0.930	47.213	-6.020	-6.020	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.849	0.936	38.927	7.285	7.285	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.020	0.023	38.224	-0.265	-0.265	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.937	-0.946	42.388	-6.288	-6.288	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.018	0.023	39.842	-0.245	-0.245	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.013	0.001	42.154	0.185	0.185	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.055	-0.032	42.003	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	202	TYR	0	0.025	0.009	41.714	0.108	0.108	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.007	-0.012	42.844	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.002	0.008	43.360	0.115	0.115	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.037	-0.029	46.110	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.985	-0.968	49.108	-5.681	-5.681	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.858	-0.921	50.369	-6.006	-6.006	0.000	0.000	0.000	0.000
205	A	208	ASN	0	-0.103	-0.059	52.601	0.042	0.042	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.033	-0.001	54.532	0.096	0.096	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.930	-0.981	53.359	-5.503	-5.503	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.050	0.018	55.355	0.025	0.025	0.000	0.000	0.000	0.000
209	A	212	LYS	1	1.077	1.009	53.750	5.348	5.348	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.903	0.933	53.922	4.977	4.977	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.044	0.010	54.067	0.029	0.029	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.775	-0.864	50.357	-5.941	-5.941	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.182	-0.082	50.232	-0.136	-0.136	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.806	-0.919	49.781	-5.773	-5.773	0.000	0.000	0.000	0.000
215	A	218	ILE	0	0.000	-0.016	45.440	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.881	0.943	47.810	5.670	5.670	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.026	-0.013	49.731	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.026	0.004	44.926	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.011	-0.003	47.131	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.901	-0.936	42.694	-6.848	-6.848	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.042	-0.036	38.674	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.025	-0.019	42.025	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.057	0.059	45.487	0.028	0.028	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.905	-0.948	45.837	-6.190	-6.190	0.000	0.000	0.000	0.000
225	A	228	TYR	0	-0.043	-0.030	40.421	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	229	ASN	0	-0.022	-0.020	46.691	0.154	0.154	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.012	0.004	45.650	-0.139	-0.139	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.015	-0.007	46.867	0.188	0.188	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.030	-0.015	46.667	-0.145	-0.145	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.000	0.005	45.892	0.180	0.180	0.000	0.000	0.000	0.000
231	A	234	PHE	0	-0.024	-0.006	46.959	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.020	-0.006	42.796	0.041	0.041	0.000	0.000	0.000	0.000
233	A	236	THR	0	0.026	-0.006	46.104	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.854	-0.948	40.932	-7.172	-7.172	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.940	-0.977	41.943	-6.729	-6.729	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.859	-0.926	41.898	-6.368	-6.368	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.022	0.005	38.985	-0.134	-0.134	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.945	0.982	34.698	7.826	7.826	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.070	-0.049	36.762	-0.233	-0.233	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.023	-0.009	38.075	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	244	HIS	0	0.030	0.040	37.343	-0.129	-0.129	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.032	0.040	32.023	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.006	-0.001	32.598	-0.118	-0.118	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.057	-0.043	27.202	-0.217	-0.217	0.000	0.000	0.000	0.000
245	A	248	SER	0	0.007	0.016	28.304	-0.279	-0.279	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.015	-0.011	29.125	0.244	0.244	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.010	0.013	29.235	-0.167	-0.167	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.003	-0.001	30.282	0.173	0.173	0.000	0.000	0.000	0.000
249	A	252	PHE	0	-0.034	-0.023	31.726	-0.098	-0.098	0.000	0.000	0.000	0.000
250	A	253	VAL	0	0.004	0.017	30.727	0.143	0.143	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.002	-0.001	33.589	-0.087	-0.087	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.829	0.902	36.154	7.759	7.759	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.013	0.025	37.873	0.016	0.016	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.066	0.014	41.419	0.027	0.027	0.000	0.000	0.000	0.000
255	A	258	ASN	0	-0.056	-0.014	42.988	0.141	0.141	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.035	0.032	42.965	-0.075	-0.075	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.005	-0.030	45.505	0.106	0.106	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.024	0.011	48.747	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.028	-0.001	49.669	0.103	0.103	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.024	-0.010	46.825	0.030	0.030	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.976	0.982	45.595	5.987	5.987	0.000	0.000	0.000	0.000
262	A	265	GLN	0	0.003	0.012	40.824	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.010	-0.007	38.733	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.022	0.009	33.233	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.753	-0.878	33.776	-7.919	-7.919	0.000	0.000	0.000	0.000
266	A	269	PHE	0	0.007	0.023	24.852	-0.204	-0.204	0.000	0.000	0.000	0.000
267	A	270	ASN	0	-0.097	-0.065	29.776	0.023	0.023	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.005	0.005	24.953	-0.328	-0.328	0.000	0.000	0.000	0.000
269	A	272	ASN	0	0.007	0.004	27.974	0.231	0.231	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.010	-0.013	24.197	-0.284	-0.284	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.867	-0.928	26.737	-9.230	-9.230	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.007	-0.006	23.510	0.180	0.180	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.033	0.013	23.791	-0.529	-0.529	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.003	-0.010	23.088	-0.347	-0.347	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.857	-0.947	19.873	-12.447	-12.447	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.040	0.034	18.867	-0.681	-0.681	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.005	-0.011	19.241	-0.430	-0.430	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.025	-0.026	16.575	-0.269	-0.269	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.000	-0.002	14.894	-0.983	-0.983	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.047	-0.008	14.758	-0.802	-0.802	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.016	-0.001	15.473	-0.597	-0.597	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.014	0.017	9.664	-0.910	-0.910	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.009	0.006	10.821	-1.429	-1.429	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.047	-0.010	12.220	-0.744	-0.744	0.000	0.000	0.000	0.000
285	A	288	SER	0	-0.003	-0.003	10.321	-0.184	-0.184	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.804	0.906	7.082	23.139	23.139	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.005	0.002	9.496	-1.095	-1.095	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.047	0.017	12.859	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	292	TYR	0	-0.018	-0.002	4.136	-1.144	-0.961	-0.001	-0.021	-0.162	0.000
290	A	293	LYS	1	0.862	0.924	9.380	23.688	23.688	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.048	0.021	10.549	0.366	0.366	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.030	-0.001	11.133	0.182	0.182	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.881	0.942	7.039	34.462	34.462	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.881	-0.923	11.521	-18.700	-18.700	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.039	-0.010	14.661	1.176	1.176	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.933	0.978	16.478	14.784	14.784	0.000	0.000	0.000	0.000
297	A	300	LYS	1	0.844	0.919	17.330	16.291	16.291	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.001	0.003	19.852	0.598	0.598	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.022	-0.004	20.621	-0.755	-0.755	0.000	0.000	0.000	0.000
300	A	303	VAL	0	-0.034	-0.014	18.858	0.169	0.169	0.000	0.000	0.000	0.000
301	A	304	THR	0	0.040	0.014	22.157	0.007	0.007	0.000	0.000	0.000	0.000
302	A	305	VAL	0	0.006	-0.022	20.320	-0.262	-0.262	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.050	-0.024	22.069	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.865	-0.921	22.229	-11.812	-11.812	0.000	0.000	0.000	0.000
305	A	308	ILE	0	-0.056	-0.028	17.171	-0.534	-0.534	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.015	0.018	18.710	0.343	0.343	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.075	0.012	18.323	-0.719	-0.719	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.026	-0.002	16.931	-0.587	-0.587	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.029	-0.030	13.988	-0.855	-0.855	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.012	-0.004	12.814	-1.413	-1.413	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.011	-0.013	12.480	-0.814	-0.814	0.000	0.000	0.000	0.000
312	A	315	PRO	0	-0.004	-0.007	8.257	-0.537	-0.537	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.895	0.963	9.829	15.436	15.436	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.026	0.011	11.823	0.231	0.231	0.000	0.000	0.000	0.000
315	A	318	PRO	0	-0.001	-0.032	13.841	1.058	1.058	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.961	-0.985	16.799	-14.602	-14.602	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.833	-0.905	13.962	-19.004	-19.004	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.018	0.003	15.847	0.754	0.754	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.918	0.964	19.037	14.651	14.651	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.951	0.980	21.611	13.037	13.037	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.923	-0.964	18.515	-14.875	-14.875	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.023	-0.022	19.232	0.324	0.324	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.044	0.010	23.247	0.386	0.386	0.000	0.000	0.000	0.000

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