FMO DATABASE

FMODB ID: YQ2J2

Calculation Name: 1S7H-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7H

Chain ID: A

ChEMBL ID:

UniProt ID: O34911

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1972864.740721
FMO2-HF: Nuclear repulsion	1899995.460419
FMO2-HF: Total energy	-72869.280302
FMO2-MP2: Total energy	-73078.458441

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
-0.923	0.223	6.697	-4.64	-3.202	-0.017

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.018

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	9	ARG	1	0.805	0.903	3.829	1.400	2.229	-0.005	-0.357	-0.466	-0.001
4	A	10	ILE	0	-0.046	-0.014	2.432	0.131	0.114	1.443	-0.808	-0.618	-0.003
5	A	11	ALA	0	0.029	0.026	6.053	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	12	GLY	0	0.020	-0.014	9.452	0.153	0.153	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.002	-0.015	11.927	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.920	0.973	15.524	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.002	-0.003	17.925	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.022	-0.003	21.222	0.013	0.013	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.011	-0.006	24.530	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	18	TYR	0	0.007	-0.021	27.023	0.001	0.001	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.026	-0.001	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.056	-0.030	33.217	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.010	-0.007	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.888	-0.949	37.385	0.040	0.040	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.937	-0.963	37.295	0.058	0.058	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.033	-0.003	32.363	0.005	0.005	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.001	-0.005	31.471	0.006	0.006	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.030	-0.021	31.167	0.008	0.008	0.000	0.000	0.000	0.000
21	A	27	VAL	0	0.015	0.021	31.095	0.006	0.006	0.000	0.000	0.000	0.000
22	A	28	ILE	0	0.007	0.002	26.526	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.931	0.973	26.860	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.025	-0.027	27.193	0.010	0.010	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.069	0.047	26.317	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.016	0.001	21.060	0.008	0.008	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.863	0.941	22.886	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.918	0.953	24.834	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.025	0.008	19.930	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.841	-0.899	18.866	0.211	0.211	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.003	-0.026	16.657	0.006	0.006	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.056	-0.040	15.366	0.047	0.047	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.856	0.938	12.410	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.004	-0.007	10.610	0.030	0.030	0.000	0.000	0.000	0.000
35	A	41	TRP	0	0.009	0.037	9.678	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.006	-0.020	11.446	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.948	0.982	14.759	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.019	0.003	16.827	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.918	-0.932	20.361	0.130	0.130	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.005	-0.011	22.776	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.018	-0.002	24.233	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.024	-0.009	21.250	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.014	0.005	18.192	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.076	-0.028	13.483	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.013	-0.007	13.623	0.040	0.040	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.804	0.892	6.039	-0.702	-0.702	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.068	0.034	7.167	0.115	0.115	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.010	0.000	7.904	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.066	0.019	8.776	0.022	0.022	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.871	-0.927	11.989	0.011	0.011	0.000	0.000	0.000	0.000
51	A	57	HIS	0	0.012	0.001	11.009	0.045	0.045	0.000	0.000	0.000	0.000
52	A	58	VAL	0	-0.017	0.011	10.985	0.007	0.007	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.042	0.011	13.653	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.890	-0.933	16.215	0.124	0.124	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.030	0.010	16.250	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.018	-0.003	17.689	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.962	0.989	19.544	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.010	0.002	21.384	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	65	ILE	0	-0.013	-0.007	19.540	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.021	-0.037	23.474	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.030	0.008	25.708	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	68	HIS	0	-0.011	-0.010	24.805	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.032	-0.013	27.655	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.017	0.011	29.340	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	ASN	0	-0.049	-0.029	31.207	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.081	-0.022	32.900	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.940	-0.990	34.582	0.035	0.035	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.032	0.001	35.062	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	HIS	0	0.005	0.034	35.124	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.030	0.000	29.563	0.003	0.003	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.029	0.022	29.171	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	78	MET	0	-0.050	0.004	22.420	0.006	0.006	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.009	0.000	25.596	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.043	0.008	21.520	0.013	0.013	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.049	-0.017	18.430	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	82	PHE	0	0.000	0.019	15.629	0.024	0.024	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.024	-0.020	13.850	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	84	ILE	0	0.047	0.018	9.621	0.038	0.038	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.047	0.021	9.981	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	86	CYS	0	-0.027	0.001	11.043	0.021	0.021	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.036	0.007	10.889	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	88	GLY	0	-0.014	-0.008	10.972	0.051	0.051	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.910	-0.938	7.465	0.096	0.096	0.000	0.000	0.000	0.000
84	A	90	THR	0	0.019	0.017	7.202	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.024	-0.019	2.262	-2.295	-2.455	1.334	-0.977	-0.196	-0.002
86	A	92	GLY	0	-0.001	-0.004	3.029	0.744	2.180	0.185	-0.724	-0.897	-0.007
87	A	93	ASP	-1	-0.916	-0.958	5.743	0.675	0.675	0.000	0.000	0.000	0.000
88	A	94	THR	0	0.022	-0.009	3.457	-0.384	-0.292	0.014	-0.054	-0.052	0.000
89	A	95	TYR	0	-0.013	0.015	6.917	0.045	0.045	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.037	-0.026	2.177	0.306	-0.728	3.726	-1.720	-0.973	-0.004
91	A	97	SER	0	0.014	-0.017	6.418	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.951	0.975	9.075	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	GLY	0	-0.001	-0.004	10.621	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.818	-0.879	12.958	0.264	0.264	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.926	0.967	14.699	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.789	0.862	16.449	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.007	-0.006	16.868	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	104	ASN	0	-0.006	-0.007	18.946	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.950	-0.961	21.231	0.039	0.039	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.915	-0.979	23.075	0.055	0.055	0.000	0.000	0.000	0.000
101	A	107	ALA	0	-0.053	-0.018	25.012	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	VAL	0	0.014	-0.005	24.193	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.958	0.998	27.075	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.054	-0.030	28.368	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.043	0.000	28.368	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.908	0.955	30.783	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.005	-0.017	30.547	0.003	0.003	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.874	-0.920	31.503	0.018	0.018	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.038	-0.024	28.824	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	PRO	0	0.058	0.071	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.079	-0.054	26.489	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.007	0.015	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.006	-0.022	24.913	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.032	0.024	25.331	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	121	LEU	0	0.002	0.003	20.784	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	TYR	0	-0.031	-0.029	21.455	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	PRO	0	0.036	0.011	20.282	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	124	MET	0	-0.022	-0.018	18.755	0.011	0.011	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.094	-0.052	20.281	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.758	-0.871	22.050	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	127	PRO	0	-0.051	-0.037	23.810	0.013	0.013	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.896	-0.960	26.517	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	129	TYR	0	0.014	0.011	25.265	0.004	0.004	0.000	0.000	0.000	0.000
124	A	130	MET	0	-0.038	-0.022	26.390	0.006	0.006	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.040	0.029	29.264	0.005	0.005	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.021	0.009	22.250	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.040	-0.012	26.228	0.005	0.005	0.000	0.000	0.000	0.000
128	A	134	MET	0	-0.047	-0.020	27.601	0.007	0.007	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.783	-0.912	26.258	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.040	-0.024	25.509	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	VAL	0	-0.039	-0.019	26.896	0.007	0.007	0.000	0.000	0.000	0.000
132	A	138	ASP	-1	-0.902	-0.955	30.376	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.034	-0.009	24.390	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.022	0.000	28.515	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.875	0.950	29.817	0.028	0.028	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.029	0.001	30.683	0.003	0.003	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.037	-0.026	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.048	-0.013	30.979	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.003	-0.014	29.159	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	PHE	0	-0.032	-0.016	32.256	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.010	0.020	33.392	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.062	-0.050	35.090	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.004	0.011	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.015	-0.003	34.151	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	HIS	0	0.001	-0.014	34.823	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	TYR	0	-0.061	-0.042	31.542	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.002	0.012	30.097	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	SER	0	-0.008	0.007	29.264	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.897	-0.958	30.359	0.007	0.007	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.037	-0.037	27.108	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.865	-0.950	31.644	0.014	0.014	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.069	0.053	32.679	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.749	-0.897	30.754	0.033	0.033	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.029	-0.002	27.125	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	HIS	0	-0.086	-0.039	26.236	0.001	0.001	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.894	-0.944	26.140	0.008	0.008	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.008	0.015	26.487	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.014	-0.046	21.451	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	SER	0	-0.040	0.003	22.139	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	166	THR	0	0.047	0.038	23.159	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.009	-0.010	21.807	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.750	-0.860	17.067	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	ALA	0	-0.009	0.008	19.123	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	170	VAL	0	0.006	0.002	21.362	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.025	-0.028	13.486	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	172	ARG	1	0.809	0.882	13.900	0.044	0.044	0.000	0.000	0.000	0.000
167	A	173	MET	0	-0.035	0.030	17.667	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.045	0.000	19.672	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.969	-0.992	13.210	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.048	-0.019	15.391	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	177	GLN	0	-0.034	-0.007	17.427	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.005	-0.007	18.388	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.021	-0.019	14.012	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	180	HIS	0	-0.010	0.010	13.868	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.043	0.039	15.306	0.025	0.025	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.044	-0.031	15.996	0.013	0.013	0.000	0.000	0.000	0.000
177	A	183	MET	0	0.007	0.005	18.324	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	184	THR	0	-0.020	0.002	20.406	0.013	0.013	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.018	0.003	22.176	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	186	ASN	0	0.012	-0.008	24.600	0.011	0.011	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.041	0.022	24.887	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	188	SER	0	0.005	-0.002	28.840	0.006	0.006	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.068	0.032	31.081	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.035	-0.036	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	SER	0	-0.021	-0.015	36.616	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	PRO	0	-0.007	-0.009	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.050	-0.032	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	NME	0	0.031	0.034	41.227	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )