FMO DATABASE

FMODB ID: XYQ62

Calculation Name: 2AB0-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AB0

Chain ID: A

ChEMBL ID:

UniProt ID: Q46948

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2072179.312663
FMO2-HF: Nuclear repulsion	1999774.808331
FMO2-HF: Total energy	-72404.504332
FMO2-MP2: Total energy	-72616.402714

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:ACE)

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

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.
0.133	1.74	-0.018	-0.737	-0.851	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.009

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	ALA	0	0.024	0.062	3.812	-0.107	1.499	-0.017	-0.734	-0.854	-0.002
4	A	4	SER	0	-0.019	-0.024	6.000	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.008	-0.004	9.100	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.017	0.027	12.407	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.024	-0.020	15.655	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.027	-0.001	18.135	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.012	21.810	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.054	0.026	24.525	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.020	0.000	28.296	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.010	-0.005	31.401	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.041	0.003	26.190	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.908	-0.960	27.141	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.707	-0.855	25.667	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.009	0.009	24.395	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.764	-0.885	23.224	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	0.005	21.219	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.009	-0.002	19.676	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.022	-0.015	19.073	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.015	-0.017	16.262	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.004	0.001	15.256	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.878	-0.924	14.139	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.007	-0.013	13.949	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.006	10.988	0.047	0.047	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.023	0.018	9.433	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.850	0.928	9.529	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.009	-0.010	8.695	0.091	0.091	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.043	-0.026	5.254	0.297	0.297	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.054	-0.008	4.770	-0.413	-0.412	-0.001	-0.003	0.003	0.000
31	A	31	LYS	1	0.964	0.980	7.001	0.734	0.734	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.011	-0.015	8.947	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.015	0.006	12.494	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.014	-0.007	15.516	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.050	0.019	18.889	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.051	-0.029	21.676	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.015	-0.019	24.910	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.008	-0.021	27.369	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.006	-0.004	30.101	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.930	-0.957	31.937	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.007	0.003	28.899	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.028	-0.010	29.090	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.068	0.046	24.887	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.038	-0.006	26.905	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.012	0.009	26.143	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.044	-0.024	29.077	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.002	0.011	27.548	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.062	-0.031	30.262	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.860	0.906	31.862	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.007	0.001	33.190	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.003	0.005	27.443	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.892	0.942	29.814	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.015	0.009	23.350	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.034	-0.021	24.827	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.013	-0.001	22.259	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.832	-0.919	17.509	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.007	0.007	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.012	-0.008	22.753	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.042	0.015	22.262	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.041	-0.034	23.617	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.936	-0.966	23.592	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.011	-0.010	18.674	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.048	-0.023	19.324	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.947	-0.966	20.710	-0.155	-0.155	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.049	-0.015	16.952	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.876	-0.957	12.581	-0.344	-0.344	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.064	-0.020	12.211	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.826	-0.924	8.948	-0.567	-0.567	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.069	-0.041	12.188	0.079	0.079	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.017	0.024	14.583	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.015	-0.018	16.085	0.027	0.027	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.014	-0.013	18.865	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.002	-0.017	21.681	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.057	0.041	23.824	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.009	0.009	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.053	-0.032	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.993	0.988	33.371	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.053	0.047	29.727	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.016	-0.001	29.303	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.894	-0.972	30.282	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.021	-0.005	31.034	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.046	-0.032	24.818	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.824	0.894	29.482	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.792	-0.866	32.035	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.029	0.010	29.111	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.045	0.002	30.646	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.067	0.047	26.450	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.013	0.008	24.520	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.023	0.008	25.976	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.889	-0.958	27.372	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.018	-0.019	21.802	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.008	0.000	22.699	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.900	0.955	23.335	0.055	0.055	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.064	0.041	21.902	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.021	0.006	15.933	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.032	0.001	19.683	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.917	0.960	21.797	0.086	0.086	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.080	-0.041	19.429	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.007	0.011	18.326	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.839	0.927	14.818	0.231	0.231	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.026	-0.011	13.744	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.026	0.024	17.158	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.011	0.003	17.700	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.004	0.001	19.731	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.008	0.004	22.675	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.050	-0.026	24.699	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.030	-0.031	28.294	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.009	0.021	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.018	0.002	26.377	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.032	0.007	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.065	-0.032	31.533	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.002	-0.009	27.545	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.013	-0.014	25.468	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.018	29.564	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.073	-0.028	32.960	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.083	-0.042	31.501	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.885	-0.933	32.917	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.068	-0.039	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.023	-0.027	23.281	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.035	0.044	29.067	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.016	0.019	30.614	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.040	-0.020	28.090	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.067	-0.041	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.012	-0.007	27.123	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.015	-0.022	26.595	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.042	0.009	28.308	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.041	-0.021	29.608	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.047	0.021	31.804	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.038	-0.020	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.045	-0.026	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.947	0.970	35.357	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.899	-0.938	36.362	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.853	0.923	36.207	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.002	0.006	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.022	0.036	34.373	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.023	0.004	35.955	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.915	-0.971	35.915	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.053	-0.045	30.971	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	TRP	0	0.003	0.004	31.855	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	-0.006	29.052	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.902	-0.928	31.196	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.946	0.962	27.619	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.848	0.906	25.438	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.011	0.010	20.577	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.018	-0.004	23.895	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.044	0.019	17.428	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.751	-0.855	22.144	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.004	-0.010	20.185	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.807	0.892	21.286	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.019	0.008	23.567	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.875	0.942	15.568	0.050	0.050	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.046	0.044	19.964	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.057	-0.027	17.188	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.037	0.021	20.905	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.013	-0.024	22.680	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.022	0.009	24.733	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.032	-0.002	26.774	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.037	0.024	26.199	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.002	0.001	25.700	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.034	-0.020	24.640	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.034	0.025	21.526	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.050	0.022	19.316	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.764	-0.873	18.778	0.079	0.079	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.058	-0.029	19.079	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.054	0.024	15.898	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.000	-0.009	14.310	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.823	0.924	14.415	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.018	0.004	11.796	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.028	0.015	9.220	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.861	-0.932	10.112	0.327	0.327	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.099	-0.046	11.871	0.033	0.033	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.039	-0.021	8.251	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.039	-0.004	5.139	0.033	0.033	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.024	7.163	0.194	0.194	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.907	0.951	10.199	-0.236	-0.236	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.949	-0.969	11.292	0.721	0.721	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.892	0.948	7.214	-0.913	-0.913	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.010	-0.002	10.238	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.043	-0.026	12.901	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.808	-0.890	10.881	0.602	0.602	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.002	0.002	11.244	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.012	-0.012	13.980	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.127	-0.066	16.633	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.044	-0.021	14.155	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.039	-0.017	17.167	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.046	-0.015	20.493	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.018	0.018	20.723	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.017	0.000	24.012	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.032	0.004	26.383	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.054	-0.027	27.992	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.031	-0.001	22.057	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.006	0.005	19.783	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.091	0.028	19.650	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.016	0.000	16.432	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.032	-0.036	17.967	0.024	0.024	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.895	-0.936	19.745	0.165	0.165	0.000	0.000	0.000	0.000
197	A	197	NME	0	-0.058	-0.004	20.752	-0.009	-0.009	0.000	0.000	0.000	0.000

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