FMO DATABASE

FMODB ID: 4JQLN

Calculation Name: 1STZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1STZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZV5

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4775802.223821
FMO2-HF: Nuclear repulsion	4646601.055108
FMO2-HF: Total energy	-129201.168712
FMO2-MP2: Total energy	-129583.834217

3D Structure Molmil

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
81.576	84.986	0.855	-1.479	-2.788	-0.001

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.985 / q_NPA : 0.976

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	16	ASN	0	-0.021	-0.022	3.662	-3.989	-2.145	-0.005	-0.883	-0.956	0.000
4	A	17	ASP	-1	-0.799	-0.905	6.439	-32.462	-32.462	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.825	0.915	8.667	22.241	22.241	0.000	0.000	0.000	0.000
6	A	19	GLN	0	0.011	-0.003	6.426	-3.109	-3.109	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.992	1.006	2.278	60.339	61.558	0.861	-0.546	-1.534	-0.001
8	A	21	LYS	1	1.012	1.014	8.927	21.218	21.218	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.006	-0.004	12.176	1.335	1.335	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.033	-0.018	9.232	1.268	1.268	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.033	-0.064	12.342	1.546	1.546	0.000	0.000	0.000	0.000
12	A	25	CYS	0	-0.003	-0.005	14.213	1.405	1.405	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.005	0.006	14.230	0.921	0.921	0.000	0.000	0.000	0.000
14	A	27	VAL	0	0.021	0.009	14.597	0.910	0.910	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.963	0.985	17.667	16.284	16.284	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.847	-0.925	19.819	-11.857	-11.857	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.058	-0.040	20.342	0.680	0.680	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.026	-0.011	19.563	0.559	0.559	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.949	-0.960	23.311	-10.881	-10.881	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.042	-0.038	25.643	0.773	0.773	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.872	0.948	25.335	11.669	11.669	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.964	0.975	25.191	10.470	10.470	0.000	0.000	0.000	0.000
23	A	36	PRO	0	-0.026	-0.016	22.263	-0.473	-0.473	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.026	0.032	19.543	0.425	0.425	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.017	-0.017	19.851	-0.596	-0.596	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.042	-0.055	19.242	-0.211	-0.211	0.000	0.000	0.000	0.000
27	A	40	GLN	0	0.027	0.043	20.194	-0.737	-0.737	0.000	0.000	0.000	0.000
28	A	41	ARG	1	1.016	1.032	22.638	11.913	11.913	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.003	-0.001	17.386	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.035	0.003	19.861	-0.296	-0.296	0.000	0.000	0.000	0.000
31	A	44	GLU	-1	-0.934	-0.952	22.166	-10.925	-10.925	0.000	0.000	0.000	0.000
32	A	45	VAL	0	-0.072	-0.016	21.627	0.210	0.210	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.077	-0.071	19.564	-0.452	-0.452	0.000	0.000	0.000	0.000
34	A	47	ASN	0	0.049	0.014	20.851	0.513	0.513	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.052	-0.013	15.863	-0.613	-0.613	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.879	-0.944	18.083	-16.152	-16.152	0.000	0.000	0.000	0.000
37	A	50	PHE	0	0.009	-0.007	15.673	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.050	0.035	19.218	0.165	0.165	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.065	0.021	19.047	-0.539	-0.539	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.016	-0.011	19.378	-0.352	-0.352	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.036	-0.028	14.343	-0.566	-0.566	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.068	0.049	14.335	-1.120	-1.120	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.972	0.976	15.097	12.511	12.511	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.024	-0.018	12.772	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.770	-0.875	10.483	-23.177	-23.177	0.000	0.000	0.000	0.000
46	A	59	MET	0	-0.012	-0.008	10.799	-1.154	-1.154	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.882	0.954	12.728	16.794	16.794	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.968	1.002	3.599	35.923	36.105	-0.001	-0.030	-0.152	0.000
49	A	62	LEU	0	-0.030	-0.023	7.817	-1.349	-1.349	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.885	-0.945	9.531	-16.746	-16.746	0.000	0.000	0.000	0.000
51	A	64	TYR	0	-0.019	0.000	8.276	-0.298	-0.298	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.038	-0.017	4.083	-1.084	-0.919	0.000	-0.020	-0.146	0.000
53	A	66	GLY	0	0.030	0.022	8.158	-1.499	-1.499	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.030	-0.010	5.069	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.017	-0.019	11.077	0.817	0.817	0.000	0.000	0.000	0.000
56	A	69	TYR	0	0.051	0.025	14.283	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	70	GLN	0	-0.009	-0.025	17.260	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.049	-0.013	20.271	0.260	0.260	0.000	0.000	0.000	0.000
59	A	72	HIS	0	0.089	0.047	23.572	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.046	0.013	25.017	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.050	-0.001	23.653	0.117	0.117	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.048	0.004	23.096	-0.416	-0.416	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.023	-0.014	21.326	-0.553	-0.553	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.810	0.916	16.752	14.510	14.510	0.000	0.000	0.000	0.000
65	A	78	ILE	0	0.057	0.036	18.545	0.259	0.259	0.000	0.000	0.000	0.000
66	A	79	PRO	0	-0.007	0.010	15.600	-0.606	-0.606	0.000	0.000	0.000	0.000
67	A	80	THR	0	0.001	-0.014	13.332	0.647	0.647	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.673	-0.836	15.951	-16.092	-16.092	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.835	0.930	7.261	30.618	30.618	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.002	0.001	11.673	-1.951	-1.951	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.006	0.001	12.920	-0.486	-0.486	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.798	0.893	11.006	20.626	20.626	0.000	0.000	0.000	0.000
73	A	86	PHE	0	-0.023	-0.025	6.266	-1.755	-1.755	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.010	-0.005	10.309	-0.308	-0.308	0.000	0.000	0.000	0.000
75	A	88	TYR	0	0.012	0.001	13.230	0.154	0.154	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.862	-0.939	9.794	-24.205	-24.205	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.985	-0.994	8.027	-32.883	-32.883	0.000	0.000	0.000	0.000
78	A	91	MET	0	-0.010	0.053	11.703	1.104	1.104	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.034	0.029	14.301	0.903	0.903	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.910	0.953	8.444	30.614	30.614	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.041	0.014	13.997	0.597	0.597	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.012	-0.012	16.466	1.129	1.129	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.880	0.950	16.064	17.544	17.544	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.990	-0.969	16.559	-17.947	-17.947	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.025	-0.019	20.133	0.729	0.729	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.019	-0.012	23.265	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.881	-0.959	25.563	-10.885	-10.885	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.018	-0.001	27.033	0.014	0.014	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.861	-0.928	29.170	-10.450	-10.450	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.070	0.013	31.067	0.190	0.190	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.011	0.000	33.699	0.238	0.238	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.003	0.001	30.572	0.268	0.268	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.895	-0.943	33.167	-9.123	-9.123	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.153	-0.070	35.536	0.324	0.324	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.033	-0.022	36.490	0.247	0.247	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.924	0.959	38.325	7.099	7.099	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.079	0.036	40.801	0.039	0.039	0.000	0.000	0.000	0.000
98	A	111	MET	0	-0.030	-0.003	42.558	0.196	0.196	0.000	0.000	0.000	0.000
99	A	112	PRO	0	0.004	-0.002	45.141	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.054	-0.032	44.896	0.143	0.143	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.073	0.030	46.811	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.880	-0.930	48.090	-6.551	-6.551	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.010	-0.009	43.987	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.762	-0.850	43.205	-7.417	-7.417	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.961	0.978	43.860	6.636	6.636	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.008	0.004	40.091	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	120	LEU	0	0.002	-0.001	38.239	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.010	0.008	39.265	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.046	-0.016	40.610	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.028	0.025	35.789	-0.137	-0.137	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.034	0.013	35.603	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.020	-0.040	35.928	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.048	-0.012	35.121	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	127	LEU	0	0.030	0.012	29.363	-0.200	-0.200	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.025	0.024	32.117	-0.273	-0.273	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.923	0.960	33.703	7.959	7.959	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.024	-0.012	31.795	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.077	-0.056	28.369	-0.309	-0.309	0.000	0.000	0.000	0.000
119	A	132	GLU	-1	-0.945	-0.957	29.494	-10.279	-10.279	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.006	0.004	30.577	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.045	-0.012	31.384	0.318	0.318	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.003	-0.013	31.796	-0.354	-0.354	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.015	0.019	32.970	0.299	0.299	0.000	0.000	0.000	0.000
124	A	137	ILE	0	-0.013	-0.010	33.485	-0.348	-0.348	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.879	-0.935	35.282	-8.604	-8.604	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.802	0.885	37.110	7.319	7.319	0.000	0.000	0.000	0.000
127	A	140	PRO	0	0.069	0.036	40.205	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.013	-0.005	40.731	0.313	0.313	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.063	0.024	42.692	0.045	0.045	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.935	0.968	42.099	7.477	7.477	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.958	-0.990	44.114	-7.115	-7.115	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.061	0.047	45.825	0.016	0.016	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.926	0.954	47.923	6.265	6.265	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.034	0.033	51.159	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.025	-0.017	50.741	0.117	0.117	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.907	0.945	54.899	5.494	5.494	0.000	0.000	0.000	0.000
137	A	150	VAL	0	0.022	0.017	56.992	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.065	-0.006	56.935	0.062	0.062	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.030	-0.023	61.074	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.035	0.014	61.139	0.071	0.071	0.000	0.000	0.000	0.000
141	A	154	PRO	0	-0.009	-0.011	64.911	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	155	VAL	0	-0.018	0.000	64.177	0.012	0.012	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.034	-0.025	67.492	0.056	0.056	0.000	0.000	0.000	0.000
144	A	157	GLU	-1	-0.970	-0.992	70.833	-4.203	-4.203	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.870	-0.914	70.831	-4.419	-4.419	0.000	0.000	0.000	0.000
146	A	159	TYR	0	-0.093	-0.044	65.987	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.017	0.015	64.093	0.023	0.023	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.006	-0.007	59.629	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	162	PHE	0	0.034	0.020	57.054	0.037	0.037	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.000	-0.002	55.618	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.010	0.002	52.241	0.089	0.089	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.044	-0.022	52.146	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.003	0.001	47.873	0.075	0.075	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.884	-0.969	44.844	-7.114	-7.114	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.063	0.027	42.024	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.042	0.022	45.933	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	170	VAL	0	-0.029	-0.018	48.922	0.095	0.095	0.000	0.000	0.000	0.000
158	A	171	SER	0	0.011	-0.009	49.436	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.923	0.963	50.000	6.430	6.430	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.004	0.018	53.102	0.125	0.125	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.007	-0.009	55.355	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	175	PRO	0	-0.021	-0.013	58.129	0.082	0.082	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.022	-0.006	61.345	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.971	0.977	64.248	4.781	4.781	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.052	-0.035	67.645	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	179	GLN	0	0.009	-0.001	70.706	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.881	-0.928	73.951	-4.041	-4.041	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.925	0.969	73.262	4.255	4.255	0.000	0.000	0.000	0.000
169	A	182	LEU	0	0.022	0.019	71.465	0.050	0.050	0.000	0.000	0.000	0.000
170	A	183	ASN	0	0.020	-0.004	73.855	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	184	TRP	0	0.054	0.008	68.938	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.888	-0.941	69.019	-4.566	-4.566	0.000	0.000	0.000	0.000
173	A	186	GLU	-1	-0.974	-0.988	69.592	-4.333	-4.333	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.019	0.008	67.248	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.844	-0.915	64.133	-5.070	-5.070	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.927	0.966	65.226	4.448	4.448	0.000	0.000	0.000	0.000
177	A	190	GLN	0	0.005	0.007	66.405	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.021	-0.003	62.639	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	192	ASN	0	-0.036	-0.035	61.077	-0.182	-0.182	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.046	-0.023	62.125	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.013	0.003	63.046	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.013	-0.001	58.203	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	196	ARG	1	0.925	0.982	57.490	5.212	5.212	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.061	-0.025	55.566	0.057	0.057	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.842	0.927	55.044	5.490	5.490	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.017	-0.008	50.129	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.051	0.017	49.719	0.089	0.089	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.004	0.003	49.713	0.046	0.046	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.859	-0.939	50.455	-5.820	-5.820	0.000	0.000	0.000	0.000
190	A	203	VAL	0	0.008	0.002	53.838	0.098	0.098	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.010	0.008	49.512	0.057	0.057	0.000	0.000	0.000	0.000
192	A	205	MET	0	-0.077	-0.028	50.864	0.038	0.038	0.000	0.000	0.000	0.000
193	A	206	GLY	0	0.044	0.033	54.263	0.060	0.060	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.896	0.944	53.563	6.010	6.010	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.042	-0.007	57.676	0.079	0.079	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.867	-0.936	60.851	-4.986	-4.986	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.052	-0.033	63.846	0.036	0.036	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.019	0.011	60.086	0.072	0.072	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.897	0.943	61.760	5.204	5.204	0.000	0.000	0.000	0.000
200	A	213	GLY	0	-0.018	0.006	66.485	0.065	0.065	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.011	-0.002	68.868	0.066	0.066	0.000	0.000	0.000	0.000
202	A	215	GLY	0	0.003	-0.005	68.441	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	216	PHE	0	0.056	0.021	65.664	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.001	-0.002	64.937	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.981	0.990	63.745	4.651	4.651	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.001	0.015	62.110	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	220	ILE	0	0.052	0.028	60.214	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.895	-0.945	58.891	-5.430	-5.430	0.000	0.000	0.000	0.000
209	A	222	SER	0	-0.093	-0.055	57.810	-0.097	-0.097	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.022	0.011	56.717	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.019	-0.010	54.038	-0.130	-0.130	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.048	-0.041	53.154	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.920	-0.945	51.425	-6.158	-6.158	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.019	-0.036	49.507	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.028	0.003	45.513	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.921	-0.950	43.080	-7.315	-7.315	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.876	0.930	39.893	7.948	7.948	0.000	0.000	0.000	0.000
218	A	231	TYR	0	0.013	-0.004	34.797	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.002	0.027	38.807	0.178	0.178	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.897	-0.960	37.683	-8.115	-8.115	0.000	0.000	0.000	0.000
221	A	234	ALA	0	0.017	0.005	37.142	0.211	0.211	0.000	0.000	0.000	0.000
222	A	235	GLY	0	0.053	0.013	36.078	-0.269	-0.269	0.000	0.000	0.000	0.000
223	A	236	LEU	0	-0.012	-0.002	36.120	-0.181	-0.181	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.947	-0.985	37.498	-7.671	-7.671	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.067	-0.041	33.939	0.158	0.158	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.018	-0.008	31.612	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	240	LEU	0	-0.015	-0.008	34.385	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	241	LYS	1	0.923	0.968	36.334	8.115	8.115	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.843	-0.888	29.861	-10.674	-10.674	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.927	-0.967	32.433	-9.347	-9.347	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.084	-0.048	27.485	-0.246	-0.246	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.074	-0.035	28.939	-0.331	-0.331	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.002	0.004	31.833	0.350	0.350	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.051	0.001	34.560	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.887	-0.956	35.040	-8.120	-8.120	0.000	0.000	0.000	0.000
236	A	249	ASP	-1	-0.821	-0.891	31.019	-10.373	-10.373	0.000	0.000	0.000	0.000
237	A	250	ILE	0	0.013	0.004	33.120	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.928	0.966	35.331	7.734	7.734	0.000	0.000	0.000	0.000
239	A	252	ASN	0	0.009	-0.001	32.765	0.234	0.234	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.010	-0.004	31.033	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	254	LEU	0	-0.024	-0.013	33.678	0.040	0.040	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.948	-0.975	37.085	-7.688	-7.688	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.920	-0.958	32.374	-9.348	-9.348	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.018	-0.003	32.775	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.930	0.973	34.722	7.854	7.854	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.861	-0.922	34.477	-8.919	-8.919	0.000	0.000	0.000	0.000
247	A	260	GLN	0	0.019	0.000	34.326	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.995	0.994	33.630	8.501	8.501	0.000	0.000	0.000	0.000
249	A	262	PHE	0	-0.011	-0.002	27.623	-0.377	-0.377	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.033	0.023	29.612	-0.473	-0.473	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.962	-0.974	29.538	-9.551	-9.551	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.108	-0.059	27.319	-0.397	-0.397	0.000	0.000	0.000	0.000
253	A	266	LEU	0	-0.033	-0.016	25.106	-0.617	-0.617	0.000	0.000	0.000	0.000
254	A	267	VAL	0	-0.038	0.007	24.206	-0.597	-0.597	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.019	0.006	22.565	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.993	-1.000	20.986	-13.905	-13.905	0.000	0.000	0.000	0.000
257	A	270	GLY	0	-0.002	0.006	21.881	-0.546	-0.546	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.010	-0.002	22.018	0.113	0.113	0.000	0.000	0.000	0.000
259	A	272	THR	0	-0.032	-0.003	19.323	-0.792	-0.792	0.000	0.000	0.000	0.000
260	A	273	VAL	0	0.000	-0.002	17.630	0.640	0.640	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.879	0.949	18.664	13.514	13.514	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.026	-0.009	16.250	0.735	0.735	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.036	0.018	19.313	-0.577	-0.577	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.902	0.935	13.760	19.639	19.639	0.000	0.000	0.000	0.000
265	A	278	GLU	-1	-0.895	-0.925	15.365	-19.021	-19.021	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.024	0.006	19.843	0.224	0.224	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.044	0.030	23.469	0.343	0.343	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.822	0.902	24.713	10.280	10.280	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.940	0.960	23.475	12.675	12.675	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.964	0.985	27.533	9.195	9.195	0.000	0.000	0.000	0.000
271	A	284	LEU	0	0.047	0.036	27.715	0.162	0.162	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.908	-0.960	23.109	-13.308	-13.308	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.793	0.887	23.892	10.095	10.095	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.019	0.025	25.751	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.010	-0.010	21.903	-0.719	-0.719	0.000	0.000	0.000	0.000
276	A	289	VAL	0	0.000	-0.004	23.117	0.597	0.597	0.000	0.000	0.000	0.000
277	A	290	PHE	0	-0.025	-0.003	20.766	-0.747	-0.747	0.000	0.000	0.000	0.000
278	A	291	SER	0	0.022	0.005	24.091	0.631	0.631	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.051	0.011	24.798	-0.574	-0.574	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.920	0.974	27.187	11.168	11.168	0.000	0.000	0.000	0.000
281	A	294	TYR	0	-0.007	-0.005	30.345	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	295	PHE	0	0.017	-0.010	29.588	0.054	0.054	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.959	0.991	34.955	7.849	7.849	0.000	0.000	0.000	0.000
284	A	297	GLY	0	-0.024	-0.028	37.034	0.127	0.127	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.874	-0.941	33.133	-9.760	-9.760	0.000	0.000	0.000	0.000
286	A	299	SER	0	-0.078	-0.034	34.288	-0.118	-0.118	0.000	0.000	0.000	0.000
287	A	300	PRO	0	-0.035	-0.016	32.692	0.053	0.053	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.042	-0.019	34.753	0.243	0.243	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.005	0.009	35.292	0.212	0.212	0.000	0.000	0.000	0.000
290	A	303	SER	0	-0.014	-0.014	30.822	-0.389	-0.389	0.000	0.000	0.000	0.000
291	A	304	VAL	0	-0.028	-0.012	30.417	0.350	0.350	0.000	0.000	0.000	0.000
292	A	305	TYR	0	-0.014	-0.037	28.433	-0.340	-0.340	0.000	0.000	0.000	0.000
293	A	306	LEU	0	-0.008	0.006	26.707	0.347	0.347	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.012	0.004	27.017	-0.567	-0.567	0.000	0.000	0.000	0.000
295	A	308	THR	0	0.045	0.009	25.339	0.294	0.294	0.000	0.000	0.000	0.000
296	A	309	SER	0	0.094	0.043	26.588	-0.459	-0.459	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.799	0.891	20.775	13.960	13.960	0.000	0.000	0.000	0.000
298	A	311	VAL	0	-0.039	-0.009	21.582	-0.895	-0.895	0.000	0.000	0.000	0.000
299	A	312	THR	0	0.065	0.041	22.594	0.548	0.548	0.000	0.000	0.000	0.000
300	A	313	LYS	1	0.974	0.977	22.164	10.643	10.643	0.000	0.000	0.000	0.000
301	A	314	TYR	0	-0.006	-0.030	18.879	0.082	0.082	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.882	-0.937	19.977	-14.891	-14.891	0.000	0.000	0.000	0.000
303	A	316	ARG	1	0.880	0.948	21.096	11.468	11.468	0.000	0.000	0.000	0.000
304	A	317	ASN	0	0.025	-0.007	23.540	0.655	0.655	0.000	0.000	0.000	0.000
305	A	318	HIS	0	0.045	0.022	20.867	0.105	0.105	0.000	0.000	0.000	0.000
306	A	319	ARG	1	0.913	0.963	22.967	12.225	12.225	0.000	0.000	0.000	0.000
307	A	320	VAL	0	0.010	0.006	25.082	0.358	0.358	0.000	0.000	0.000	0.000
308	A	321	PHE	0	-0.039	-0.015	25.637	0.354	0.354	0.000	0.000	0.000	0.000
309	A	322	GLU	-1	-0.905	-0.968	24.054	-12.701	-12.701	0.000	0.000	0.000	0.000
310	A	323	TYR	0	0.013	0.026	26.768	0.440	0.440	0.000	0.000	0.000	0.000
311	A	324	ILE	0	-0.004	-0.013	29.825	0.349	0.349	0.000	0.000	0.000	0.000
312	A	325	LEU	0	0.031	0.009	27.609	0.321	0.321	0.000	0.000	0.000	0.000
313	A	326	ASN	0	0.004	0.000	27.837	0.252	0.252	0.000	0.000	0.000	0.000
314	A	327	ARG	1	0.822	0.929	31.602	9.390	9.390	0.000	0.000	0.000	0.000
315	A	328	LEU	0	-0.031	0.001	34.054	0.308	0.308	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.055	0.020	32.411	0.265	0.265	0.000	0.000	0.000	0.000
317	A	330	GLU	-1	-0.845	-0.912	35.273	-8.646	-8.646	0.000	0.000	0.000	0.000
318	A	331	TYR	0	-0.037	-0.011	37.354	0.246	0.246	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.018	-0.021	38.430	0.221	0.221	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.016	-0.013	37.192	0.117	0.117	0.000	0.000	0.000	0.000
321	A	334	SER	0	-0.066	-0.022	39.919	0.180	0.180	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.083	-0.021	42.546	0.261	0.261	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.040	-0.020	43.159	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)