FMO DATABASE

FMODB ID: 493MN

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	OptAll
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	-4627650.783807
FMO2-HF: Nuclear repulsion	4501691.086804
FMO2-HF: Total energy	-125959.697003
FMO2-MP2: Total energy	-126327.560775

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.
-50.42	-47.872	8.038	-5.073	-5.512	-0.045

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 : 0.990 / q_NPA : 0.980

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	0.819	0.910	3.710	37.366	39.178	-0.005	-0.760	-1.047	0.004
4	A	7	ILE	0	0.052	0.024	5.738	3.219	3.219	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.019	0.013	8.595	0.096	0.096	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.034	-0.015	11.992	0.448	0.448	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.015	0.004	14.759	0.376	0.376	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.019	0.016	18.336	0.494	0.494	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.021	-0.046	17.896	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.048	0.025	21.047	0.398	0.398	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.001	-0.016	21.678	-0.460	-0.460	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.055	0.043	19.047	-0.232	-0.232	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.061	0.038	17.594	-0.601	-0.601	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.850	0.918	16.780	11.161	11.161	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.027	0.016	17.593	-0.281	-0.281	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.002	-0.003	13.047	-0.547	-0.547	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.827	-0.892	12.934	-16.016	-16.016	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.814	0.888	12.868	12.492	12.492	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.070	0.039	13.565	-0.373	-0.373	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.004	-0.004	7.326	-0.723	-0.723	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.794	0.895	8.765	15.174	15.174	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.029	-0.006	10.923	0.829	0.829	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.022	-0.010	7.577	0.488	0.488	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.846	-0.917	6.272	-25.602	-25.602	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.837	-0.900	3.193	-34.144	-33.179	0.030	-0.380	-0.614	-0.002
26	A	29	MET	0	-0.066	-0.026	1.961	-14.206	-15.452	7.993	-3.717	-3.030	-0.046
27	A	30	GLU	-1	-0.871	-0.895	3.280	-33.203	-32.493	0.018	-0.133	-0.595	-0.001
28	A	31	LEU	0	-0.031	0.000	4.624	1.022	0.996	-0.001	-0.004	0.031	0.000
29	A	32	GLH	0	-0.050	-0.067	6.621	1.078	1.078	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.025	-0.022	9.842	1.204	1.204	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.005	0.013	13.420	-0.294	-0.294	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.043	0.029	14.395	0.876	0.876	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.035	-0.035	18.711	0.380	0.380	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.919	0.927	22.033	11.101	11.101	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.828	0.924	25.580	9.573	9.573	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.809	-0.904	26.546	-9.550	-9.550	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.028	0.004	27.145	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.002	0.013	28.521	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.824	0.910	23.929	11.203	11.203	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.033	0.017	27.739	0.206	0.206	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.810	-0.890	25.918	-10.703	-10.703	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.043	-0.044	21.133	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.072	-0.042	23.088	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.054	0.043	20.957	-0.332	-0.332	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.006	-0.002	18.162	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.956	0.974	10.011	21.210	21.210	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.023	-0.010	15.972	-0.302	-0.302	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.003	0.007	16.776	0.181	0.181	0.000	0.000	0.000	0.000
49	A	52	HIS	0	0.049	0.050	19.708	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.005	-0.013	21.212	-0.344	-0.344	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.012	-0.028	22.453	-0.311	-0.311	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.924	0.955	18.304	14.327	14.327	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.029	-0.006	17.676	-0.529	-0.529	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.852	-0.932	17.592	-14.631	-14.631	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.014	-0.001	18.213	-0.683	-0.683	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.023	-0.013	13.015	-0.298	-0.298	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.910	0.929	13.181	16.510	16.510	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.835	-0.893	11.994	-20.277	-20.277	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.032	-0.015	9.249	-3.055	-3.055	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.034	-0.022	8.398	-1.944	-1.944	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.809	-0.876	5.995	-36.502	-36.502	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.008	-0.008	9.250	1.486	1.486	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.029	0.016	11.393	-0.414	-0.414	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.027	0.003	11.649	0.758	0.758	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.007	0.003	15.409	0.346	0.346	0.000	0.000	0.000	0.000
66	A	69	CYS	0	-0.060	-0.011	16.962	0.351	0.351	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.033	-0.023	19.808	0.392	0.392	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.011	-0.003	23.531	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.013	-0.023	26.258	0.294	0.294	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.066	0.023	27.962	-0.218	-0.218	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.007	-0.015	28.963	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.848	-0.892	27.752	-9.690	-9.690	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.066	-0.034	23.248	-0.204	-0.204	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.021	0.007	26.740	-0.257	-0.257	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.830	-0.919	29.026	-9.539	-9.539	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.005	-0.005	24.226	-0.509	-0.509	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.029	0.013	22.970	-0.492	-0.492	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.038	0.009	22.810	-0.555	-0.555	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.003	0.017	24.137	-0.150	-0.150	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.024	-0.003	18.142	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.044	0.024	19.497	-0.697	-0.697	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.050	-0.035	20.366	-0.291	-0.291	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.071	-0.044	18.759	-0.199	-0.199	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.004	0.002	13.390	-0.827	-0.827	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.030	0.021	11.816	1.875	1.875	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.019	-0.002	14.742	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.014	0.014	14.164	0.126	0.126	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.783	-0.878	17.209	-12.251	-12.251	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.043	0.012	20.320	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.056	-0.029	22.688	0.475	0.475	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.828	-0.924	25.958	-9.664	-9.664	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.002	0.004	28.512	0.359	0.359	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.073	0.005	30.630	0.125	0.125	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.010	0.007	32.682	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.895	0.939	32.885	8.557	8.557	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.043	0.041	28.212	-0.160	-0.160	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.006	0.004	29.923	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.099	0.033	31.558	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	102	HIS	0	-0.079	-0.035	24.756	0.226	0.226	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.017	-0.005	25.090	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.930	-0.962	27.339	-9.171	-9.171	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.876	0.927	28.867	9.759	9.759	0.000	0.000	0.000	0.000
103	A	106	MET	0	0.015	0.020	22.020	-0.266	-0.266	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.793	-0.849	24.164	-11.973	-11.973	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.825	-0.896	25.346	-10.323	-10.323	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.020	-0.001	23.913	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.008	-0.018	20.436	-0.325	-0.325	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.804	0.876	21.429	10.700	10.700	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.746	0.865	23.372	10.306	10.306	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.004	0.013	20.982	0.058	0.058	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.006	0.013	19.695	-0.591	-0.591	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.050	-0.020	16.463	-1.836	-1.836	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.002	-0.002	14.968	0.688	0.688	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.015	-0.024	17.019	-0.569	-0.569	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.050	-0.009	17.103	0.538	0.538	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.027	-0.006	19.768	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.062	-0.047	22.562	0.036	0.036	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.011	-0.011	18.033	0.322	0.322	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.072	0.019	21.404	0.045	0.045	0.000	0.000	0.000	0.000
120	A	123	TRP	0	-0.022	-0.006	22.175	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.757	-0.825	24.915	-9.137	-9.137	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.026	0.032	26.087	0.135	0.135	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.031	0.000	23.756	-0.375	-0.375	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.015	0.000	20.981	0.250	0.250	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.002	-0.002	24.768	0.256	0.256	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.003	-0.006	26.966	0.365	0.365	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.026	0.021	22.722	0.239	0.239	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.032	-0.030	26.815	0.358	0.358	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.792	0.867	29.712	9.326	9.326	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.039	0.034	29.004	0.236	0.236	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.009	0.017	28.785	0.181	0.181	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.038	0.005	31.648	0.197	0.197	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.841	-0.921	34.954	-7.524	-7.524	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.047	-0.037	33.530	0.170	0.170	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.035	-0.013	32.705	0.108	0.108	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.007	0.003	36.249	0.226	0.226	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.033	0.034	39.041	0.116	0.116	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.868	0.927	40.956	6.873	6.873	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.051	0.017	42.130	0.015	0.015	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.779	0.890	42.076	6.628	6.628	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.014	0.017	35.749	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.057	-0.028	38.149	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.003	0.009	33.419	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	147	PHE	0	-0.006	-0.005	35.556	0.243	0.243	0.000	0.000	0.000	0.000
145	A	148	TRP	0	-0.011	-0.020	32.331	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.012	-0.021	33.807	0.224	0.224	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.909	0.963	35.198	7.425	7.425	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.034	0.014	33.404	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.037	0.008	32.907	0.177	0.177	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.020	-0.024	32.969	-0.265	-0.265	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.026	-0.031	28.849	0.025	0.025	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.092	0.053	33.532	0.165	0.165	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.029	0.013	35.505	0.042	0.042	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.019	-0.016	36.244	0.262	0.262	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.845	-0.910	35.046	-7.969	-7.969	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.033	0.006	38.213	0.085	0.085	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.008	-0.010	41.206	0.153	0.153	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.823	0.896	35.548	7.858	7.858	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.855	0.930	39.564	7.203	7.203	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.046	-0.007	44.766	0.112	0.112	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.044	-0.025	47.847	0.018	0.018	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.037	0.019	49.437	0.146	0.146	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.041	-0.010	44.761	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.891	0.975	44.901	6.390	6.390	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.028	-0.028	38.731	-0.286	-0.286	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.016	0.004	40.562	0.179	0.179	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.068	-0.018	35.222	-0.229	-0.229	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.040	0.016	38.036	0.049	0.049	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.013	-0.026	36.120	-0.296	-0.296	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.062	0.044	36.341	0.236	0.236	0.000	0.000	0.000	0.000
171	A	174	ILE	0	0.002	-0.022	38.254	-0.152	-0.152	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.040	-0.009	37.677	0.129	0.129	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.022	0.024	40.573	0.057	0.057	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.804	0.873	42.341	6.736	6.736	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.052	0.025	44.082	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.055	0.026	44.449	0.022	0.022	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.024	0.000	37.965	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.781	-0.885	41.995	-6.817	-6.817	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.813	0.908	44.194	5.953	5.953	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.019	-0.009	41.348	0.028	0.028	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.799	0.861	36.840	7.541	7.541	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.024	-0.015	42.220	0.016	0.016	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.003	0.006	44.519	0.088	0.088	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.855	-0.928	45.450	-5.855	-5.855	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.058	-0.007	44.754	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	CYS	0	0.011	0.019	46.517	0.035	0.035	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.816	-0.900	46.174	-6.589	-6.589	0.000	0.000	0.000	0.000
188	A	191	PHE	0	-0.006	-0.020	43.817	0.045	0.045	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.021	-0.038	46.388	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.020	-0.047	43.078	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.835	0.926	44.937	5.854	5.854	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.824	-0.871	47.697	-5.994	-5.994	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.846	0.925	39.243	7.278	7.278	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.001	0.004	38.892	-0.298	-0.298	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.935	-0.952	43.022	-6.283	-6.283	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.035	0.003	39.675	-0.230	-0.230	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.017	-0.007	42.403	0.187	0.187	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.031	-0.014	42.192	-0.214	-0.214	0.000	0.000	0.000	0.000
199	A	202	TYR	0	0.009	-0.016	42.018	0.098	0.098	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.026	0.011	42.828	-0.175	-0.175	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.014	-0.006	43.124	0.084	0.084	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.021	-0.014	45.853	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.936	-0.954	48.796	-5.625	-5.625	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.885	-0.927	50.182	-5.987	-5.987	0.000	0.000	0.000	0.000
205	A	208	ASN	0	-0.068	-0.055	51.988	0.070	0.070	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.006	-0.010	54.319	0.095	0.095	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.862	-0.909	53.750	-5.373	-5.373	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.009	0.003	55.239	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.922	0.937	53.499	5.483	5.483	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.903	0.937	54.391	4.942	4.942	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.038	0.020	53.931	0.044	0.044	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.760	-0.890	50.044	-6.044	-6.044	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.102	-0.060	50.345	-0.151	-0.151	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.814	-0.904	50.003	-5.786	-5.786	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.024	-0.022	45.752	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.811	0.894	47.856	5.693	5.693	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.043	-0.030	50.181	0.035	0.035	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.031	0.009	44.892	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.032	0.007	47.202	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.892	-0.928	42.835	-6.793	-6.793	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.045	-0.036	38.666	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.035	-0.021	42.018	-0.118	-0.118	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.049	0.060	45.553	0.019	0.019	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.869	-0.937	46.426	-6.169	-6.169	0.000	0.000	0.000	0.000
225	A	228	TYR	0	0.010	0.009	41.009	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	229	ASN	0	0.020	0.008	46.584	0.159	0.159	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.017	0.007	46.027	-0.156	-0.156	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.020	-0.009	47.112	0.210	0.210	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.011	-0.011	46.800	-0.148	-0.148	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.000	0.013	46.189	0.183	0.183	0.000	0.000	0.000	0.000
231	A	234	PHE	0	-0.027	-0.018	47.441	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.025	0.004	42.917	0.054	0.054	0.000	0.000	0.000	0.000
233	A	236	THR	0	0.026	-0.016	46.071	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.795	-0.907	41.580	-6.996	-6.996	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.849	-0.920	41.584	-6.668	-6.668	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.833	-0.923	41.721	-6.380	-6.380	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.005	0.006	38.957	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.890	0.938	34.538	7.809	7.809	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.066	-0.034	36.928	-0.251	-0.251	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.042	-0.013	38.424	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	244	HIS	0	0.028	0.037	37.476	-0.144	-0.144	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.030	0.029	32.383	-0.134	-0.134	0.000	0.000	0.000	0.000
243	A	246	GLY	0	-0.001	0.005	32.622	-0.149	-0.149	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.052	-0.046	27.099	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	248	SER	0	0.001	0.017	28.630	-0.231	-0.231	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.012	-0.019	29.398	0.295	0.295	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.022	0.013	29.613	-0.163	-0.163	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.015	0.007	30.671	0.166	0.166	0.000	0.000	0.000	0.000
249	A	252	PHE	0	-0.016	-0.012	31.944	-0.140	-0.140	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.005	-0.004	30.952	0.115	0.115	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.005	0.016	33.836	-0.115	-0.115	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.737	0.846	36.565	7.698	7.698	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.081	0.046	38.248	0.059	0.059	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.015	-0.007	41.846	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	258	ASN	0	-0.025	-0.011	43.181	0.207	0.207	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.047	0.041	43.286	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	260	GLN	0	0.005	-0.020	45.840	0.111	0.111	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.020	0.013	48.979	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.016	0.004	50.192	0.097	0.097	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.009	-0.006	47.611	0.029	0.029	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.875	0.931	45.828	6.021	6.021	0.000	0.000	0.000	0.000
262	A	265	GLN	0	-0.007	-0.002	40.948	-0.143	-0.143	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.008	-0.005	39.225	0.036	0.036	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.016	0.011	33.392	-0.067	-0.067	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.731	-0.844	33.933	-7.897	-7.897	0.000	0.000	0.000	0.000
266	A	269	PHE	0	0.004	0.021	25.140	-0.201	-0.201	0.000	0.000	0.000	0.000
267	A	270	ASN	0	-0.093	-0.064	30.024	0.040	0.040	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.005	0.008	25.060	-0.368	-0.368	0.000	0.000	0.000	0.000
269	A	272	ASN	0	0.009	0.001	28.377	0.306	0.306	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.013	0.002	24.624	-0.281	-0.281	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.867	-0.938	27.236	-9.438	-9.438	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.030	-0.053	23.923	0.163	0.163	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.040	0.021	24.064	-0.553	-0.553	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.016	0.016	23.214	-0.346	-0.346	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.776	-0.839	19.954	-12.588	-12.588	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.048	0.040	19.110	-0.696	-0.696	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.011	-0.020	19.639	-0.413	-0.413	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.021	-0.037	16.889	-0.468	-0.468	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.006	-0.013	15.259	-1.029	-1.029	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.043	-0.005	15.085	-0.821	-0.821	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.020	0.008	15.953	-0.624	-0.624	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.001	0.010	9.933	-0.855	-0.855	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.012	0.003	11.200	-1.358	-1.358	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.043	-0.004	12.694	-0.576	-0.576	0.000	0.000	0.000	0.000
285	A	288	SER	0	-0.014	-0.016	10.589	-0.207	-0.207	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.747	0.853	7.497	23.051	23.051	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.003	0.004	9.763	-0.810	-0.810	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.028	-0.003	12.997	0.001	0.001	0.000	0.000	0.000	0.000
289	A	292	TYR	0	-0.021	-0.006	3.530	-0.428	-0.095	0.003	-0.079	-0.257	0.000
290	A	293	LYS	1	0.805	0.907	9.574	23.219	23.219	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.052	0.024	10.715	0.217	0.217	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.033	-0.021	11.277	0.419	0.419	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.783	0.885	6.581	31.914	31.914	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.842	-0.904	11.230	-19.222	-19.222	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.010	0.010	14.338	1.085	1.085	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.811	0.912	16.491	14.508	14.508	0.000	0.000	0.000	0.000
297	A	300	LYS	1	0.879	0.934	16.068	16.579	16.579	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.040	0.014	19.666	0.610	0.610	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.033	-0.008	20.705	-0.684	-0.684	0.000	0.000	0.000	0.000
300	A	303	VAL	0	-0.028	-0.021	18.834	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	304	THR	0	0.007	-0.018	22.232	0.136	0.136	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.002	-0.022	20.798	-0.397	-0.397	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.026	-0.015	22.262	-0.118	-0.118	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.850	-0.892	22.124	-11.819	-11.819	0.000	0.000	0.000	0.000
305	A	308	ILE	0	-0.014	-0.008	17.299	-0.564	-0.564	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.028	0.016	19.017	0.249	0.249	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.049	0.009	18.038	-0.816	-0.816	0.000	0.000	0.000	0.000
308	A	311	SER	0	0.006	0.010	16.577	-0.523	-0.523	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.064	-0.064	13.718	-0.948	-0.948	0.000	0.000	0.000	0.000
310	A	313	LEU	0	0.027	0.025	12.491	-1.503	-1.503	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.013	0.017	12.360	-0.672	-0.672	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.008	0.007	8.429	-0.920	-0.920	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.772	0.872	9.902	16.256	16.256	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.012	-0.028	11.910	0.544	0.544	0.000	0.000	0.000	0.000
315	A	318	PRO	0	0.019	-0.021	13.721	1.007	1.007	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.918	-0.960	16.813	-14.521	-14.521	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.750	-0.836	13.873	-18.995	-18.995	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.002	-0.001	15.906	0.804	0.804	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.893	0.939	19.372	14.835	14.835	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.876	0.947	20.619	14.275	14.275	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.853	-0.905	19.091	-14.894	-14.894	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.027	-0.015	19.355	0.189	0.189	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.039	0.007	23.354	0.463	0.463	0.000	0.000	0.000	0.000

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