FMO DATABASE

FMODB ID: 6YMYZ

Calculation Name: 2AUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUK

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8T7

Base Structure: X-ray

Registration Date: 2023-09-24

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1741239.313565
FMO2-HF: Nuclear repulsion	1671019.718145
FMO2-HF: Total energy	-70219.595421
FMO2-MP2: Total energy	-70425.254115

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-12.327	-14.196	18.923	-9.019	-8.037	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.003

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	3	HIS	0	-0.016	0.004	2.415	-4.246	-1.626	3.680	-3.174	-3.127	-0.005
4	A	4	MET	0	-0.040	-0.014	2.266	1.563	2.305	1.631	-0.773	-1.601	0.002
5	A	5	ALA	0	0.108	0.047	5.690	-0.630	-0.630	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.014	0.009	5.947	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.038	-0.004	4.854	0.140	0.140	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.931	-0.964	6.537	-0.945	-0.945	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.062	-0.032	9.621	0.243	0.243	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.052	-0.031	7.183	0.083	0.083	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.030	-0.009	8.781	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.005	0.011	1.878	-9.673	-14.904	13.612	-5.072	-3.309	-0.037
13	A	13	VAL	0	-0.041	-0.001	6.098	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.923	0.936	6.180	1.385	1.385	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.097	-0.058	7.749	0.416	0.416	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.948	0.973	11.176	-0.349	-0.349	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.000	-0.007	13.886	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.052	-0.021	16.721	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.054	0.026	13.542	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.831	0.900	17.540	0.122	0.122	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.015	0.010	18.319	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.005	-0.013	20.918	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.004	-0.011	23.044	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.007	0.021	22.140	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.972	0.997	24.599	0.167	0.167	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.020	-0.010	22.834	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.011	0.020	24.508	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.018	-0.004	24.349	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.031	0.024	22.556	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.018	-0.029	26.013	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.035	-0.003	22.861	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.009	0.017	22.976	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.817	0.888	18.068	0.079	0.079	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.030	0.028	19.768	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.017	0.025	19.798	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.016	0.004	18.221	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.004	-0.007	22.006	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.035	23.927	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.966	0.974	23.739	0.225	0.225	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.028	0.016	23.806	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.008	0.003	19.961	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.835	-0.896	18.819	-0.296	-0.296	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.008	0.017	13.540	0.051	0.051	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.881	0.921	16.109	0.157	0.157	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.012	0.024	12.613	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.015	-0.012	15.898	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.753	-0.859	18.603	0.076	0.076	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.783	-0.909	18.714	0.135	0.135	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.068	-0.029	22.022	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.019	0.016	23.257	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.827	0.895	21.614	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.016	-0.012	18.268	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.816	0.906	14.962	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.746	-0.843	10.296	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.009	-0.017	14.467	0.064	0.064	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.006	0.004	9.705	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.834	0.906	15.366	0.403	0.403	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.022	-0.005	15.093	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.016	0.022	16.159	0.068	0.068	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.016	-0.015	19.095	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.010	-0.011	21.238	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.042	-0.002	16.012	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.023	-0.008	16.057	0.063	0.063	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.016	-0.014	15.010	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.035	-0.024	12.999	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.783	0.879	14.478	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.015	0.001	17.239	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.854	-0.926	19.503	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.013	0.010	20.921	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.849	-0.915	18.333	0.075	0.075	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.020	-0.017	17.811	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.008	0.002	12.671	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.009	-0.014	11.942	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.014	0.010	9.219	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.009	-0.008	5.304	0.445	0.445	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.778	-0.868	5.587	0.553	0.553	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.010	-0.011	5.870	-0.344	-0.344	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.004	-0.002	7.720	0.149	0.149	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.012	-0.006	10.516	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.021	0.001	10.463	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.008	-0.005	12.249	0.153	0.153	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.755	-0.867	14.049	-0.538	-0.538	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.010	-0.005	13.569	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.054	0.037	15.279	0.060	0.060	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.015	-0.015	19.212	0.074	0.074	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.036	-0.004	20.947	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.003	0.003	21.536	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	-0.006	24.242	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.046	-0.022	23.455	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.015	0.014	28.061	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.955	-0.995	30.074	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.025	-0.017	32.086	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.019	0.010	33.385	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.016	0.003	34.858	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.035	-0.012	36.491	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.003	0.006	34.144	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.873	0.949	37.254	0.066	0.066	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.005	-0.012	36.038	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.020	-0.016	40.547	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.783	-0.890	41.332	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.045	0.018	35.823	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.005	-0.010	41.118	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.830	-0.928	39.888	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.005	0.003	41.065	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.064	-0.013	42.746	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.037	-0.061	40.942	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.005	0.009	36.323	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.031	0.022	35.322	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.796	0.855	32.714	0.094	0.094	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	-0.002	30.888	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.037	30.649	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.794	-0.857	24.570	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.916	-0.969	27.736	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.073	-0.026	22.748	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.088	-0.075	23.453	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.021	0.001	26.681	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.027	-0.008	24.766	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.019	0.011	28.760	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.019	0.002	28.536	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.008	0.006	30.910	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.009	-0.004	30.514	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.036	-0.017	32.966	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.016	0.024	34.661	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.792	-0.925	35.427	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.029	-0.019	37.387	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.034	-0.009	39.514	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.857	-0.933	35.899	-0.138	-0.138	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.780	0.923	38.568	0.121	0.121	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.032	-0.003	42.744	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.001	-0.018	46.408	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.005	0.004	49.279	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.051	0.031	45.117	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.750	0.867	43.853	0.096	0.096	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.852	-0.927	44.920	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	0.018	44.603	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.760	0.849	41.672	0.091	0.091	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.009	0.015	38.179	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.005	-0.004	37.477	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.009	0.013	32.922	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.840	0.922	36.843	0.070	0.070	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.017	-0.003	34.710	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.018	-0.008	38.716	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.742	-0.893	40.341	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.017	-0.004	42.503	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.074	-0.037	43.755	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.027	-0.001	44.831	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.038	-0.029	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.785	-0.898	43.828	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.028	-0.001	38.616	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.013	0.000	41.256	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.011	0.006	37.137	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.021	35.680	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.025	-0.005	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.061	-0.030	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.941	43.848	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.023	-0.008	41.878	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.002	-0.002	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.009	0.001	37.111	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.012	-0.017	38.612	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.015	0.018	33.216	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.011	-0.005	35.733	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.017	-0.002	32.131	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.025	-0.006	31.751	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.040	-0.001	33.989	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.827	0.899	30.111	0.186	0.186	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.032	-0.001	29.628	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.026	0.022	25.619	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.015	-0.005	28.517	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.055	-0.023	24.470	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.013	0.002	28.452	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.779	-0.864	31.348	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.819	-0.922	34.830	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.000	0.006	38.455	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.042	-0.012	32.478	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.012	-0.001	35.115	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.021	-0.009	31.679	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.014	-0.032	29.871	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.001	0.009	30.069	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	-0.014	26.556	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.786	-0.863	25.450	-0.125	-0.125	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.044	-0.039	23.726	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.034	0.030	26.180	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.007	-0.002	28.175	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.818	0.887	19.389	0.303	0.303	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.001	0.002	25.605	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.026	0.014	24.241	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.041	-0.017	19.673	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.838	-0.906	24.797	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.040	-0.007	24.853	-0.014	-0.014	0.000	0.000	0.000	0.000

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