FMO DATABASE

FMODB ID: 17RYZ

Calculation Name: 4ONS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ONS

Chain ID: A

ChEMBL ID:

UniProt ID: Q61301

Base Structure: X-ray

Registration Date: 2023-09-20

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2359041.574622
FMO2-HF: Nuclear repulsion	2268687.931629
FMO2-HF: Total energy	-90353.642993
FMO2-MP2: Total energy	-90615.035457

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:18:GLU)

Summations of interaction energy for fragment #1(A:18:GLU)

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.
-49.998	-46.182	2.459	-2.46	-3.815	0.014

Interaction energy analysis for fragmet #1(A:18:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.999 / q_NPA : -1.010

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	20	ARG	1	0.896	0.942	2.083	-68.409	-64.593	2.459	-2.460	-3.815	0.014
4	A	21	THR	0	0.149	0.071	5.601	-1.252	-1.252	0.000	0.000	0.000	0.000
5	A	22	LEU	0	-0.014	0.007	8.683	-1.881	-1.881	0.000	0.000	0.000	0.000
6	A	23	THR	0	-0.041	-0.032	9.551	-2.164	-2.164	0.000	0.000	0.000	0.000
7	A	24	VAL	0	0.074	0.031	11.381	-1.124	-1.124	0.000	0.000	0.000	0.000
8	A	25	GLU	-1	-0.856	-0.951	12.971	17.718	17.718	0.000	0.000	0.000	0.000
9	A	26	ARG	1	0.909	0.951	14.366	-18.731	-18.731	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.019	-0.002	16.143	-0.899	-0.899	0.000	0.000	0.000	0.000
11	A	28	LEU	0	0.022	0.013	17.092	-0.772	-0.772	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.922	-0.943	19.147	12.005	12.005	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.024	-0.002	20.764	-0.658	-0.658	0.000	0.000	0.000	0.000
14	A	31	LEU	0	0.005	0.002	22.635	-0.552	-0.552	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.008	0.011	21.451	-0.513	-0.513	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.012	-0.004	24.510	-0.585	-0.585	0.000	0.000	0.000	0.000
17	A	34	GLN	0	-0.003	0.013	26.415	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	35	VAL	0	-0.029	-0.009	27.516	-0.405	-0.405	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.035	-0.005	27.310	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.043	-0.025	30.080	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	38	LEU	0	-0.067	-0.034	32.573	-0.153	-0.153	0.000	0.000	0.000	0.000
22	A	39	VAL	0	0.016	0.018	36.061	-0.228	-0.228	0.000	0.000	0.000	0.000
23	A	52	GLY	0	0.049	0.025	49.169	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	53	ARG	1	0.978	0.993	44.603	-6.510	-6.510	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.027	-0.009	45.080	-0.142	-0.142	0.000	0.000	0.000	0.000
26	A	55	LYS	1	1.000	0.978	45.302	-5.739	-5.739	0.000	0.000	0.000	0.000
27	A	56	LYS	1	0.982	0.971	45.285	-6.079	-6.079	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.029	0.023	41.804	0.098	0.098	0.000	0.000	0.000	0.000
29	A	58	HIS	0	0.041	0.014	40.632	0.231	0.231	0.000	0.000	0.000	0.000
30	A	59	VAL	0	-0.013	0.018	40.638	0.107	0.107	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.012	-0.003	38.715	0.135	0.135	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.042	0.021	36.488	0.208	0.208	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.015	0.010	35.793	0.198	0.198	0.000	0.000	0.000	0.000
34	A	63	SER	0	-0.039	-0.031	36.133	0.118	0.118	0.000	0.000	0.000	0.000
35	A	64	VAL	0	0.011	0.014	31.248	0.172	0.172	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.829	-0.864	31.635	9.523	9.523	0.000	0.000	0.000	0.000
37	A	66	GLN	0	-0.026	-0.018	31.978	0.345	0.345	0.000	0.000	0.000	0.000
38	A	67	ALA	0	0.009	-0.003	31.046	0.162	0.162	0.000	0.000	0.000	0.000
39	A	68	THR	0	-0.049	-0.059	26.885	0.391	0.391	0.000	0.000	0.000	0.000
40	A	69	GLN	0	-0.021	-0.032	27.559	0.500	0.500	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.038	-0.018	28.913	0.018	0.018	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.026	-0.013	21.425	0.191	0.191	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.009	-0.019	23.036	0.454	0.454	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.907	-0.934	24.561	9.798	9.798	0.000	0.000	0.000	0.000
45	A	74	LYS	1	0.913	0.949	25.291	-10.051	-10.051	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.031	0.022	21.390	0.366	0.366	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.888	-0.953	20.574	11.985	11.985	0.000	0.000	0.000	0.000
48	A	77	GLN	0	-0.084	-0.030	22.168	0.163	0.163	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.029	0.003	18.981	0.174	0.174	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.006	0.006	17.467	0.621	0.621	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.888	0.953	18.192	-10.893	-10.893	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.984	-1.012	20.588	12.151	12.151	0.000	0.000	0.000	0.000
53	A	82	SER	0	-0.035	-0.004	15.100	0.068	0.068	0.000	0.000	0.000	0.000
54	A	83	GLN	0	-0.031	-0.036	16.737	0.214	0.214	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.863	-0.926	11.624	21.629	21.629	0.000	0.000	0.000	0.000
56	A	85	LEU	0	0.008	-0.004	7.695	-0.606	-0.606	0.000	0.000	0.000	0.000
57	A	86	LYS	1	0.955	0.993	11.096	-16.369	-16.369	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.917	-0.960	11.105	20.388	20.388	0.000	0.000	0.000	0.000
59	A	88	GLU	-1	-0.860	-0.930	7.708	24.919	24.919	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.015	-0.004	10.630	-1.039	-1.039	0.000	0.000	0.000	0.000
61	A	90	VAL	0	0.002	0.000	13.825	-1.011	-1.011	0.000	0.000	0.000	0.000
62	A	91	ALA	0	0.006	0.009	12.370	-0.927	-0.927	0.000	0.000	0.000	0.000
63	A	92	ALA	0	-0.007	-0.006	13.428	-0.644	-0.644	0.000	0.000	0.000	0.000
64	A	93	VAL	0	-0.005	0.000	15.025	-0.770	-0.770	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.904	-0.964	17.596	12.327	12.327	0.000	0.000	0.000	0.000
66	A	95	ASP	-1	-0.934	-0.964	16.250	14.521	14.521	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.013	0.008	18.354	-0.673	-0.673	0.000	0.000	0.000	0.000
68	A	97	ARG	1	0.902	0.963	20.739	-12.412	-12.412	0.000	0.000	0.000	0.000
69	A	98	LYS	1	0.915	0.961	18.688	-14.103	-14.103	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.032	-0.019	19.853	-1.023	-1.023	0.000	0.000	0.000	0.000
71	A	100	GLY	0	0.028	0.018	23.742	-0.420	-0.420	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.850	-0.933	26.400	8.952	8.952	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.029	-0.007	25.886	-0.408	-0.408	0.000	0.000	0.000	0.000
74	A	103	MET	0	-0.040	-0.006	27.882	-0.341	-0.341	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.901	0.965	29.583	-9.188	-9.188	0.000	0.000	0.000	0.000
76	A	105	ILE	0	-0.015	-0.016	30.780	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	106	ALA	0	-0.007	0.001	31.917	-0.265	-0.265	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.016	-0.040	32.958	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	108	SER	0	-0.037	-0.012	35.433	-0.249	-0.249	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.910	-0.951	36.598	7.417	7.417	0.000	0.000	0.000	0.000
81	A	110	PHE	0	-0.043	-0.019	37.634	-0.223	-0.223	0.000	0.000	0.000	0.000
82	A	111	ALA	0	-0.040	-0.021	39.357	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.899	-0.959	41.462	6.818	6.818	0.000	0.000	0.000	0.000
84	A	113	ASP	-1	-0.870	-0.942	42.938	6.705	6.705	0.000	0.000	0.000	0.000
85	A	114	PRO	0	-0.022	-0.005	42.465	0.088	0.088	0.000	0.000	0.000	0.000
86	A	115	CYS	0	-0.029	-0.026	43.545	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	116	SER	0	0.000	0.021	41.663	0.065	0.065	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.067	0.007	40.292	0.078	0.078	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.025	0.013	37.324	0.207	0.207	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.943	0.983	36.414	-6.844	-6.844	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.922	0.988	36.291	-7.361	-7.361	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.004	-0.007	34.418	0.197	0.197	0.000	0.000	0.000	0.000
93	A	122	THR	0	-0.057	-0.064	31.890	0.322	0.322	0.000	0.000	0.000	0.000
94	A	123	MET	0	0.025	0.033	31.185	0.220	0.220	0.000	0.000	0.000	0.000
95	A	124	VAL	0	-0.012	-0.003	30.917	0.255	0.255	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.925	0.958	28.078	-9.028	-9.028	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.041	0.033	26.671	0.395	0.395	0.000	0.000	0.000	0.000
98	A	127	ALA	0	0.033	0.006	26.492	0.308	0.308	0.000	0.000	0.000	0.000
99	A	128	ARG	1	0.868	0.919	24.272	-10.104	-10.104	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.007	0.006	22.406	0.476	0.476	0.000	0.000	0.000	0.000
101	A	130	LEU	0	0.039	0.021	21.703	0.521	0.521	0.000	0.000	0.000	0.000
102	A	131	LEU	0	0.010	-0.008	22.331	0.399	0.399	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.008	0.004	19.129	0.429	0.429	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.053	0.038	17.748	0.780	0.780	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.034	-0.015	17.938	0.533	0.533	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.036	-0.036	17.235	0.268	0.268	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.878	0.940	8.731	-21.910	-21.910	0.000	0.000	0.000	0.000
108	A	137	LEU	0	0.015	0.009	14.051	1.014	1.014	0.000	0.000	0.000	0.000
109	A	138	LEU	0	-0.024	-0.014	15.835	0.378	0.378	0.000	0.000	0.000	0.000
110	A	139	ILE	0	-0.017	-0.001	11.607	0.452	0.452	0.000	0.000	0.000	0.000
111	A	140	LEU	0	-0.018	-0.013	9.291	1.118	1.118	0.000	0.000	0.000	0.000
112	A	141	ALA	0	-0.015	-0.016	12.395	0.604	0.604	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.902	-0.939	14.867	17.719	17.719	0.000	0.000	0.000	0.000
114	A	143	MET	0	-0.040	-0.029	7.521	0.829	0.829	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.012	-0.004	11.454	1.209	1.209	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.887	-0.932	13.412	15.231	15.231	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.039	-0.025	12.701	-0.539	-0.539	0.000	0.000	0.000	0.000
118	A	147	MET	0	-0.014	-0.009	9.247	1.003	1.003	0.000	0.000	0.000	0.000
119	A	148	ARG	1	0.987	1.007	13.236	-15.391	-15.391	0.000	0.000	0.000	0.000
120	A	149	LEU	0	-0.056	-0.004	16.772	-0.929	-0.929	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.022	-0.018	12.599	-0.755	-0.755	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.033	-0.028	16.445	-0.377	-0.377	0.000	0.000	0.000	0.000
123	A	152	HIS	0	0.048	0.015	17.477	-0.339	-0.339	0.000	0.000	0.000	0.000
124	A	153	LEU	0	-0.063	-0.030	17.407	-0.647	-0.647	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.985	0.990	14.514	-20.042	-20.042	0.000	0.000	0.000	0.000
126	A	155	ILE	0	0.066	0.050	19.034	-0.482	-0.482	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.037	-0.025	22.024	-0.716	-0.716	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.943	-0.982	19.623	15.559	15.559	0.000	0.000	0.000	0.000
129	A	158	GLU	-1	-0.893	-0.954	19.352	15.063	15.063	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.040	-0.016	23.421	-0.590	-0.590	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.070	-0.052	26.169	-0.635	-0.635	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.911	-0.950	22.308	13.499	13.499	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.017	-0.006	26.909	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.047	-0.031	29.547	-0.434	-0.434	0.000	0.000	0.000	0.000
135	A	164	LYS	1	0.903	0.971	27.653	-11.569	-11.569	0.000	0.000	0.000	0.000
136	A	165	ASN	0	-0.058	-0.035	27.791	-0.441	-0.441	0.000	0.000	0.000	0.000
137	A	166	ALA	0	0.030	0.042	31.810	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	167	THR	0	0.006	0.005	34.824	-0.212	-0.212	0.000	0.000	0.000	0.000
139	A	168	ASN	0	0.028	-0.009	37.878	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	169	GLU	-1	-0.774	-0.928	39.923	7.689	7.689	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.029	0.002	41.337	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.889	-0.943	36.335	8.621	8.621	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.017	0.015	36.350	0.222	0.222	0.000	0.000	0.000	0.000
144	A	173	ALA	0	0.011	0.014	36.799	0.160	0.160	0.000	0.000	0.000	0.000
145	A	174	ASN	0	-0.029	-0.027	35.718	0.073	0.073	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.946	0.970	31.884	-9.497	-9.497	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.010	0.001	32.553	0.278	0.278	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.859	0.927	34.695	-7.952	-7.952	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.924	-0.962	30.773	10.030	10.030	0.000	0.000	0.000	0.000
150	A	179	PHE	0	0.094	0.050	28.579	0.163	0.163	0.000	0.000	0.000	0.000
151	A	180	GLY	0	0.016	0.015	30.171	0.202	0.202	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.894	0.943	32.023	-8.974	-8.974	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.839	-0.931	26.440	11.796	11.796	0.000	0.000	0.000	0.000
154	A	183	MET	0	-0.051	-0.004	27.461	0.388	0.388	0.000	0.000	0.000	0.000
155	A	184	VAL	0	-0.038	-0.020	29.029	0.067	0.067	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.922	0.954	27.176	-10.875	-10.875	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.057	0.041	22.861	0.270	0.270	0.000	0.000	0.000	0.000
158	A	187	ASN	0	-0.051	-0.046	25.999	0.300	0.300	0.000	0.000	0.000	0.000
159	A	188	TYR	0	-0.018	0.011	26.298	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.055	0.023	21.494	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.032	0.010	24.428	0.121	0.121	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.047	-0.017	25.351	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.931	0.945	25.711	-11.412	-11.412	0.000	0.000	0.000	0.000
164	A	193	ARG	1	0.970	1.007	20.430	-14.313	-14.313	0.000	0.000	0.000	0.000
165	A	194	GLN	0	0.077	0.046	24.453	0.198	0.198	0.000	0.000	0.000	0.000
166	A	195	GLN	0	-0.074	-0.039	27.122	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	196	GLU	-1	-0.916	-0.952	23.486	12.467	12.467	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.051	0.010	23.091	0.154	0.154	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.965	0.982	26.135	-11.178	-11.178	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.832	-0.922	26.685	10.853	10.853	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.004	-0.015	28.418	0.122	0.122	0.000	0.000	0.000	0.000
172	A	201	HIS	0	0.042	0.029	27.604	-0.407	-0.407	0.000	0.000	0.000	0.000
173	A	202	CYS	0	0.005	-0.009	24.867	0.287	0.287	0.000	0.000	0.000	0.000
174	A	203	ARG	1	0.825	0.904	26.629	-9.889	-9.889	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.901	-0.944	28.936	9.679	9.679	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.914	-0.959	24.565	12.798	12.798	0.000	0.000	0.000	0.000
177	A	206	MET	0	-0.019	0.003	22.831	0.162	0.162	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.036	-0.030	26.559	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	208	ALA	0	-0.001	0.019	29.130	-0.268	-0.268	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.030	0.021	25.117	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.904	0.923	27.183	-10.836	-10.836	0.000	0.000	0.000	0.000
182	A	211	GLY	0	-0.031	-0.012	28.222	-0.285	-0.285	0.000	0.000	0.000	0.000
183	A	212	ALA	0	-0.040	-0.022	28.572	-0.326	-0.326	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.057	0.032	25.629	-0.261	-0.261	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.942	0.983	28.774	-9.218	-9.218	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.984	0.993	32.039	-9.193	-9.193	0.000	0.000	0.000	0.000
187	A	216	ASN	0	0.021	-0.005	30.260	-0.346	-0.346	0.000	0.000	0.000	0.000
188	A	217	ALA	0	0.085	0.064	30.410	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	218	THR	0	-0.077	-0.064	31.886	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	219	MET	0	-0.022	-0.015	34.369	-0.182	-0.182	0.000	0.000	0.000	0.000
191	A	220	LEU	0	0.043	0.027	29.668	-0.175	-0.175	0.000	0.000	0.000	0.000
192	A	221	TYR	0	-0.006	0.013	33.688	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.005	-0.015	36.287	-0.251	-0.251	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.018	-0.007	35.273	-0.189	-0.189	0.000	0.000	0.000	0.000
195	A	224	SER	0	-0.009	-0.029	34.353	0.022	0.022	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.046	-0.020	36.607	-0.138	-0.138	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.059	-0.036	40.146	-0.194	-0.194	0.000	0.000	0.000	0.000
198	A	227	PHE	0	0.011	-0.005	37.416	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	228	LEU	0	-0.047	-0.010	38.639	-0.084	-0.084	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.884	0.947	41.497	-7.299	-7.299	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.039	-0.012	43.226	-0.213	-0.213	0.000	0.000	0.000	0.000
202	A	231	PRO	0	0.026	0.022	41.097	0.141	0.141	0.000	0.000	0.000	0.000
203	A	232	ASP	-1	-0.878	-0.931	41.252	7.341	7.341	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.046	-0.004	42.548	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.058	0.036	39.385	0.197	0.197	0.000	0.000	0.000	0.000
206	A	235	ALA	0	0.026	-0.001	38.293	0.250	0.250	0.000	0.000	0.000	0.000
207	A	236	THR	0	-0.019	-0.031	38.406	0.205	0.205	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.965	0.988	32.305	-9.301	-9.301	0.000	0.000	0.000	0.000
209	A	238	ALA	0	-0.002	0.007	34.162	0.305	0.305	0.000	0.000	0.000	0.000
210	A	239	ASN	0	-0.001	-0.011	33.805	0.352	0.352	0.000	0.000	0.000	0.000
211	A	240	ARG	1	0.912	0.981	32.509	-9.358	-9.358	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.877	-0.954	29.748	10.564	10.564	0.000	0.000	0.000	0.000
213	A	242	TYR	0	-0.014	-0.001	29.012	0.501	0.501	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.005	-0.016	29.724	0.292	0.292	0.000	0.000	0.000	0.000
215	A	244	PHE	0	0.021	0.008	23.756	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	245	LYS	1	0.908	0.970	25.002	-11.138	-11.138	0.000	0.000	0.000	0.000
217	A	246	GLN	0	-0.015	-0.014	25.429	0.595	0.595	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.038	-0.017	25.093	0.059	0.059	0.000	0.000	0.000	0.000
219	A	248	GLN	0	0.033	0.016	21.156	0.102	0.102	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.914	-0.964	21.859	12.873	12.873	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.023	0.004	23.327	0.171	0.171	0.000	0.000	0.000	0.000
222	A	251	ILE	0	0.004	0.013	19.599	0.084	0.084	0.000	0.000	0.000	0.000
223	A	252	ALA	0	0.013	-0.004	18.672	0.612	0.612	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.024	0.017	19.411	0.519	0.519	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.040	-0.037	21.580	-0.158	-0.158	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.031	-0.016	15.766	0.143	0.143	0.000	0.000	0.000	0.000
227	A	256	SER	0	0.012	0.002	17.409	0.453	0.453	0.000	0.000	0.000	0.000
228	A	257	ALA	0	0.004	0.010	18.456	0.025	0.025	0.000	0.000	0.000	0.000
229	A	258	ALA	0	-0.056	-0.022	18.405	-0.425	-0.425	0.000	0.000	0.000	0.000
230	A	259	GLN	0	-0.058	-0.035	12.058	0.801	0.801	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.003	0.010	15.661	0.551	0.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLU)