FMO DATABASE

FMODB ID: 16N8Z

Calculation Name: 2NX4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NX4

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SCU8

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2088980.899059
FMO2-HF: Nuclear repulsion	2010786.39883
FMO2-HF: Total energy	-78194.500229
FMO2-MP2: Total energy	-78416.298822

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.405	0.889	-0.007	-0.674	-0.613	0.004

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.007

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	2	PRO	0	0.017	0.007	3.803	-0.200	1.094	-0.007	-0.674	-0.613	0.004
4	A	3	LYS	1	0.983	0.985	6.367	1.224	1.224	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.005	0.006	8.632	0.202	0.202	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.057	0.030	8.234	0.143	0.143	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.837	-0.904	7.551	-0.529	-0.529	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.083	-0.085	9.448	0.312	0.312	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.864	-0.917	12.850	-0.617	-0.617	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.936	-0.969	9.728	-0.922	-0.922	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.882	0.941	11.981	0.418	0.418	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.819	0.882	15.005	0.491	0.491	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.832	0.874	16.111	0.469	0.469	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.042	-0.023	15.950	0.055	0.055	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.041	-0.021	18.515	0.040	0.040	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.017	0.006	20.936	0.017	0.017	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.018	0.012	21.767	0.020	0.020	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.062	-0.027	23.099	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.025	0.023	24.886	0.014	0.014	0.000	0.000	0.000	0.000
20	A	19	TRP	0	-0.011	0.000	26.343	0.010	0.010	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.853	0.888	28.138	0.112	0.112	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.002	0.029	30.614	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.043	-0.043	28.578	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.002	0.014	32.487	0.005	0.005	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.028	-0.011	34.566	0.006	0.006	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.834	0.908	35.101	0.076	0.076	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.047	0.034	36.175	0.004	0.004	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.009	-0.009	31.093	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.841	-0.931	34.767	-0.108	-0.108	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.012	0.002	37.463	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.025	0.010	32.418	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.030	-0.025	32.751	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	MET	0	0.079	0.026	27.575	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.895	0.951	28.365	0.054	0.054	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.825	-0.878	29.810	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.048	0.029	25.785	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.029	-0.011	25.165	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.058	-0.058	25.738	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.878	-0.949	27.618	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.016	0.023	22.604	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.028	0.000	22.529	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.040	-0.018	17.048	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.013	-0.001	22.488	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.048	-0.009	23.759	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.005	0.010	23.713	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.003	-0.003	19.293	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.031	0.017	19.814	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.005	-0.012	21.751	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.104	-0.030	14.857	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.033	-0.018	12.942	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.013	0.018	18.831	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.012	0.013	22.360	0.021	0.021	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.009	-0.011	25.052	0.022	0.022	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.835	0.908	26.998	0.094	0.094	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.812	-0.897	29.164	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.773	-0.868	22.366	-0.326	-0.326	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.004	0.003	24.426	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.014	0.016	26.027	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.876	0.922	22.200	0.320	0.320	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.013	-0.021	21.433	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.020	-0.043	24.343	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	TYR	0	0.020	-0.005	26.882	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.809	-0.895	22.903	-0.322	-0.322	0.000	0.000	0.000	0.000
64	A	63	HIS	0	-0.002	0.000	23.185	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.005	-0.002	25.153	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.026	0.004	27.381	0.012	0.012	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.800	-0.862	21.542	-0.349	-0.349	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.051	-0.018	25.725	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.018	-0.007	27.314	0.014	0.014	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.844	-0.920	27.398	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.749	0.847	24.081	0.150	0.150	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.747	0.844	27.521	0.130	0.130	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.018	0.017	30.876	0.010	0.010	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.029	-0.020	28.402	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.902	-0.930	26.634	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.024	-0.003	30.830	0.009	0.009	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.054	-0.020	33.574	0.006	0.006	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.003	0.009	34.219	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.984	-1.002	35.574	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.017	0.007	38.266	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.031	-0.019	39.513	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.048	0.027	42.101	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.002	-0.024	43.459	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.906	-0.941	43.628	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.005	0.005	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.005	-0.006	39.745	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.819	0.884	41.336	0.057	0.057	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.045	-0.013	36.825	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.043	0.024	36.020	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.006	-0.025	37.559	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.893	0.949	39.846	0.069	0.069	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.858	-0.913	34.278	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.013	0.015	35.440	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	MET	0	-0.014	0.008	37.099	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.010	0.011	39.334	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.014	0.007	40.348	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.042	-0.028	37.481	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.864	-0.946	38.411	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.768	-0.852	31.436	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.047	0.016	35.006	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.006	0.018	36.616	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.070	-0.032	34.309	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.818	-0.898	31.190	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.051	0.034	34.137	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.865	0.942	36.586	0.079	0.079	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.055	-0.019	30.355	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.040	0.013	33.788	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.003	0.001	34.927	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.052	-0.026	34.869	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.032	-0.012	30.774	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.004	-0.009	34.062	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.008	-0.004	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.809	0.877	33.402	0.135	0.135	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.037	0.025	33.633	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.076	-0.019	34.863	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.073	-0.032	37.024	0.008	0.008	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.828	-0.926	30.845	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.882	-0.921	31.377	-0.179	-0.179	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.046	-0.022	24.660	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.087	-0.055	28.355	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.052	0.041	30.133	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.076	-0.038	27.675	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.040	-0.042	25.084	0.005	0.005	0.000	0.000	0.000	0.000
124	A	123	ASN	0	0.058	0.057	28.084	0.006	0.006	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.884	0.923	31.755	0.173	0.173	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.934	0.978	25.284	0.296	0.296	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.045	0.033	29.618	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.028	-0.009	31.214	0.012	0.012	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.782	-0.885	33.679	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	129	ASN	0	0.005	0.017	30.356	0.008	0.008	0.000	0.000	0.000	0.000
131	A	130	TRP	0	-0.006	-0.028	31.778	0.012	0.012	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.803	0.860	35.412	0.134	0.134	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.966	-0.980	33.665	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.015	-0.007	32.494	0.006	0.006	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.017	-0.010	36.834	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.021	0.003	40.128	0.007	0.007	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.029	-0.003	36.715	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	PHE	0	-0.008	-0.008	36.444	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.005	-0.011	42.135	0.006	0.006	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.820	-0.896	44.363	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.015	0.007	40.686	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.028	0.014	45.669	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.734	0.842	48.203	0.072	0.072	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-1.007	-0.998	47.402	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.919	-0.972	46.381	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.045	-0.011	50.977	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.076	-0.036	49.560	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.045	-0.018	50.121	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.004	-0.005	53.026	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.869	-0.922	53.605	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.042	-0.020	48.839	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.853	-0.930	49.979	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.040	0.008	44.918	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	THR	0	0.005	0.000	44.674	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.012	-0.005	45.880	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.010	0.015	47.280	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.007	0.008	41.499	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.798	-0.865	42.911	-0.111	-0.111	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.031	-0.016	45.034	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.028	0.017	43.511	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.027	0.015	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.070	-0.062	42.280	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.036	-0.003	44.465	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	MET	0	0.017	0.003	40.102	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.017	0.002	37.727	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.026	0.008	41.547	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.025	-0.018	43.251	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.044	-0.017	38.252	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.033	-0.012	41.277	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.019	-0.001	43.695	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.034	0.025	44.489	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.057	-0.027	40.739	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.064	-0.039	44.081	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.075	-0.029	46.988	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.039	0.019	46.928	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.008	-0.001	48.819	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.955	-0.990	52.467	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.033	-0.015	47.360	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.013	-0.009	47.608	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	SER	0	0.010	-0.018	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.826	-0.908	46.550	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.897	0.958	49.588	0.049	0.049	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.003	-0.016	43.786	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.014	-0.009	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.861	-0.906	47.763	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.064	-0.036	49.219	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.018	0.009	44.316	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.812	-0.886	48.184	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.083	-0.061	50.736	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.028	-0.013	47.797	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.016	-0.008	47.496	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.027	-0.006	50.785	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.064	-0.022	54.296	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.038	0.015	49.426	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)