FMO DATABASE

FMODB ID: JQG89

Calculation Name: 4J8S-A-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4J8S

Chain ID: A

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2023-09-23

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102966.139589
FMO2-HF: Nuclear repulsion	2027030.899392
FMO2-HF: Total energy	-75935.240197
FMO2-MP2: Total energy	-76154.997255

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:815:GLN)

Summations of interaction energy for fragment #1(A:815:GLN)

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.
-4.857	-3.004	0.004	-0.602	-1.254	0

Interaction energy analysis for fragmet #1(A:815:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.026

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	817	THR	0	-0.011	-0.007	3.769	-0.633	0.716	-0.002	-0.496	-0.851	0.001
4	A	818	ASP	-1	-0.815	-0.875	5.749	-1.020	-1.020	0.000	0.000	0.000	0.000
5	A	819	LEU	0	-0.073	-0.050	8.790	0.183	0.183	0.000	0.000	0.000	0.000
6	A	820	SER	0	-0.003	-0.029	11.953	0.092	0.092	0.000	0.000	0.000	0.000
7	A	821	GLN	0	-0.001	-0.006	12.761	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	822	VAL	0	-0.089	-0.038	15.059	0.035	0.035	0.000	0.000	0.000	0.000
9	A	823	TRP	0	-0.030	-0.006	14.653	0.022	0.022	0.000	0.000	0.000	0.000
10	A	824	PRO	0	0.009	0.010	17.076	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	825	GLU	-1	-0.896	-0.952	14.382	-0.343	-0.343	0.000	0.000	0.000	0.000
12	A	826	ALA	0	-0.010	0.007	18.655	0.014	0.014	0.000	0.000	0.000	0.000
13	A	827	ASN	0	-0.006	-0.017	21.664	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	828	GLN	0	0.073	0.009	20.999	0.037	0.037	0.000	0.000	0.000	0.000
15	A	829	HIS	0	-0.094	-0.038	23.916	0.003	0.003	0.000	0.000	0.000	0.000
16	A	830	PHE	0	0.000	-0.007	26.281	0.012	0.012	0.000	0.000	0.000	0.000
17	A	831	SER	0	-0.019	0.008	21.068	0.013	0.013	0.000	0.000	0.000	0.000
18	A	832	LYS	1	0.951	0.983	22.507	0.064	0.064	0.000	0.000	0.000	0.000
19	A	833	GLU	-1	-0.863	-0.951	23.943	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	834	ILE	0	-0.026	-0.015	22.391	0.024	0.024	0.000	0.000	0.000	0.000
21	A	835	ASP	-1	-0.869	-0.930	19.291	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	836	ASP	-1	-0.878	-0.937	21.613	0.034	0.034	0.000	0.000	0.000	0.000
23	A	837	GLU	-1	-0.917	-0.965	24.194	0.045	0.045	0.000	0.000	0.000	0.000
24	A	838	ALA	0	-0.002	-0.011	21.110	0.029	0.029	0.000	0.000	0.000	0.000
25	A	839	ASN	0	-0.015	-0.005	20.339	0.059	0.059	0.000	0.000	0.000	0.000
26	A	840	SER	0	0.020	0.010	22.039	0.040	0.040	0.000	0.000	0.000	0.000
27	A	841	TYR	0	-0.003	-0.022	24.760	0.010	0.010	0.000	0.000	0.000	0.000
28	A	842	PHE	0	0.005	0.003	19.281	0.025	0.025	0.000	0.000	0.000	0.000
29	A	843	GLN	0	0.001	0.006	22.916	0.016	0.016	0.000	0.000	0.000	0.000
30	A	844	ARG	1	0.866	0.926	24.579	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	845	ILE	0	-0.035	0.000	23.429	0.004	0.004	0.000	0.000	0.000	0.000
32	A	846	TYR	0	-0.043	-0.043	19.530	0.013	0.013	0.000	0.000	0.000	0.000
33	A	847	ASN	0	-0.037	-0.001	25.055	0.018	0.018	0.000	0.000	0.000	0.000
34	A	848	HIS	0	-0.090	-0.048	28.087	0.020	0.020	0.000	0.000	0.000	0.000
35	A	849	PRO	0	0.030	0.026	31.098	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	850	PRO	0	-0.036	-0.028	34.532	0.009	0.009	0.000	0.000	0.000	0.000
37	A	851	HIS	0	0.003	0.001	31.226	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	852	PRO	0	0.020	0.003	32.039	0.007	0.007	0.000	0.000	0.000	0.000
39	A	853	THR	0	0.016	0.006	30.527	0.008	0.008	0.000	0.000	0.000	0.000
40	A	854	MET	0	-0.003	0.008	29.263	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	855	SER	0	0.004	0.012	29.555	0.025	0.025	0.000	0.000	0.000	0.000
42	A	856	VAL	0	0.061	0.009	25.947	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	857	ASP	-1	-0.880	-0.942	28.385	0.238	0.238	0.000	0.000	0.000	0.000
44	A	858	GLU	-1	-0.871	-0.939	31.184	0.166	0.166	0.000	0.000	0.000	0.000
45	A	859	VAL	0	0.016	0.005	25.154	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	860	LEU	0	-0.043	-0.020	25.575	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	861	GLU	-1	-0.889	-0.923	28.450	0.111	0.111	0.000	0.000	0.000	0.000
48	A	862	MET	0	0.025	0.013	27.416	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	863	LEU	0	-0.038	-0.022	23.914	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	864	GLN	0	-0.028	-0.027	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	865	ARG	1	0.833	0.923	29.964	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	866	PHE	0	-0.008	-0.018	27.528	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	867	LYS	1	0.879	0.966	24.805	-0.133	-0.133	0.000	0.000	0.000	0.000
54	A	868	ASP	-1	-0.913	-0.957	27.077	0.058	0.058	0.000	0.000	0.000	0.000
55	A	869	SER	0	-0.002	-0.010	29.711	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	870	THR	0	-0.015	-0.019	31.250	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	871	ILE	0	-0.010	-0.004	32.663	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	872	LYS	1	0.906	0.953	27.079	0.112	0.112	0.000	0.000	0.000	0.000
59	A	873	ARG	1	0.924	0.973	28.116	0.029	0.029	0.000	0.000	0.000	0.000
60	A	874	GLU	-1	-0.834	-0.892	28.007	0.051	0.051	0.000	0.000	0.000	0.000
61	A	875	ARG	1	0.904	0.952	26.174	0.027	0.027	0.000	0.000	0.000	0.000
62	A	876	GLU	-1	-0.893	-0.965	23.957	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	877	VAL	0	0.046	0.025	23.041	0.001	0.001	0.000	0.000	0.000	0.000
64	A	878	PHE	0	0.006	0.005	22.518	0.026	0.026	0.000	0.000	0.000	0.000
65	A	879	ASN	0	0.004	-0.016	20.148	0.050	0.050	0.000	0.000	0.000	0.000
66	A	880	CYS	0	-0.028	0.008	18.860	0.015	0.015	0.000	0.000	0.000	0.000
67	A	881	MET	0	0.005	0.009	18.158	0.020	0.020	0.000	0.000	0.000	0.000
68	A	882	LEU	0	-0.002	-0.002	18.292	0.065	0.065	0.000	0.000	0.000	0.000
69	A	883	ARG	1	0.903	0.957	13.836	0.253	0.253	0.000	0.000	0.000	0.000
70	A	884	ASN	0	0.018	0.000	13.612	0.038	0.038	0.000	0.000	0.000	0.000
71	A	885	LEU	0	-0.015	0.003	13.692	0.115	0.115	0.000	0.000	0.000	0.000
72	A	886	PHE	0	-0.034	-0.043	12.992	0.152	0.152	0.000	0.000	0.000	0.000
73	A	887	GLU	-1	-0.859	-0.933	9.643	0.007	0.007	0.000	0.000	0.000	0.000
74	A	888	GLU	-1	-0.869	-0.923	9.021	1.042	1.042	0.000	0.000	0.000	0.000
75	A	889	TYR	0	-0.042	-0.010	9.529	0.334	0.334	0.000	0.000	0.000	0.000
76	A	890	ARG	1	0.930	0.952	3.950	-2.823	-2.319	0.006	-0.106	-0.403	-0.001
77	A	891	PHE	0	-0.010	-0.011	6.594	0.740	0.740	0.000	0.000	0.000	0.000
78	A	892	PHE	0	0.028	0.037	10.423	-0.199	-0.199	0.000	0.000	0.000	0.000
79	A	893	PRO	0	-0.029	-0.029	11.510	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	894	GLN	0	-0.043	-0.030	9.610	-0.380	-0.380	0.000	0.000	0.000	0.000
81	A	895	TYR	0	-0.045	-0.023	13.710	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	896	PRO	0	0.025	0.020	17.185	0.032	0.032	0.000	0.000	0.000	0.000
83	A	897	ASP	-1	-0.868	-0.941	20.804	0.693	0.693	0.000	0.000	0.000	0.000
84	A	898	LYS	1	0.927	0.974	22.885	-0.363	-0.363	0.000	0.000	0.000	0.000
85	A	899	GLU	-1	-0.822	-0.931	20.700	0.488	0.488	0.000	0.000	0.000	0.000
86	A	900	LEU	0	-0.007	0.016	17.195	0.004	0.004	0.000	0.000	0.000	0.000
87	A	901	HIS	0	0.039	0.011	20.354	0.024	0.024	0.000	0.000	0.000	0.000
88	A	902	ILE	0	-0.002	0.005	23.455	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	903	THR	0	0.013	0.000	17.258	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	904	ALA	0	-0.021	-0.002	20.416	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	905	CYS	0	-0.042	-0.017	21.307	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	906	LEU	0	-0.005	0.001	20.989	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	907	PHE	0	-0.013	-0.005	15.803	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	908	GLY	0	0.034	0.007	20.700	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	909	GLY	0	-0.025	-0.015	23.373	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	910	ILE	0	0.045	0.013	20.804	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	911	ILE	0	-0.034	-0.004	20.298	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	912	GLU	-1	-0.849	-0.912	24.091	0.223	0.223	0.000	0.000	0.000	0.000
99	A	913	LYS	1	0.905	0.952	27.346	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	914	GLY	0	-0.020	0.013	26.549	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	915	LEU	0	-0.012	-0.012	24.470	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	916	VAL	0	-0.001	0.000	19.367	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	917	THR	0	0.012	-0.001	22.077	0.009	0.009	0.000	0.000	0.000	0.000
104	A	918	TYR	0	0.036	0.007	21.280	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	919	MET	0	0.012	0.020	12.283	0.034	0.034	0.000	0.000	0.000	0.000
106	A	920	ALA	0	0.082	0.031	16.401	0.070	0.070	0.000	0.000	0.000	0.000
107	A	921	LEU	0	0.001	0.020	17.477	0.062	0.062	0.000	0.000	0.000	0.000
108	A	922	GLY	0	0.010	0.002	18.537	0.044	0.044	0.000	0.000	0.000	0.000
109	A	923	LEU	0	-0.036	-0.014	11.278	0.064	0.064	0.000	0.000	0.000	0.000
110	A	924	ALA	0	0.054	0.023	15.245	0.123	0.123	0.000	0.000	0.000	0.000
111	A	925	LEU	0	0.008	0.008	17.373	0.063	0.063	0.000	0.000	0.000	0.000
112	A	926	ARG	1	0.906	0.945	9.754	-1.386	-1.386	0.000	0.000	0.000	0.000
113	A	927	TYR	0	0.010	0.002	9.711	0.206	0.206	0.000	0.000	0.000	0.000
114	A	928	VAL	0	0.023	0.017	14.813	0.072	0.072	0.000	0.000	0.000	0.000
115	A	929	LEU	0	-0.008	0.009	18.149	0.009	0.009	0.000	0.000	0.000	0.000
116	A	930	GLU	-1	-0.906	-0.962	11.821	1.700	1.700	0.000	0.000	0.000	0.000
117	A	931	ALA	0	-0.028	-0.011	15.757	0.075	0.075	0.000	0.000	0.000	0.000
118	A	932	LEU	0	0.018	0.012	16.858	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	933	ARG	1	0.939	0.980	16.847	-0.860	-0.860	0.000	0.000	0.000	0.000
120	A	934	LYS	1	0.866	0.958	12.807	-1.689	-1.689	0.000	0.000	0.000	0.000
121	A	935	PRO	0	0.041	0.013	18.095	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	936	PHE	0	0.068	0.048	21.279	0.018	0.018	0.000	0.000	0.000	0.000
123	A	937	GLY	0	0.026	0.018	24.585	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	938	SER	0	-0.052	-0.034	19.555	0.041	0.041	0.000	0.000	0.000	0.000
125	A	939	LYS	1	0.919	0.949	17.161	-1.066	-1.066	0.000	0.000	0.000	0.000
126	A	940	MET	0	0.028	0.007	14.045	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	941	TYR	0	-0.001	0.021	18.158	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	942	TYR	0	0.036	-0.002	20.999	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	943	PHE	0	0.009	0.015	17.145	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	944	GLY	0	0.030	0.000	20.274	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	945	ILE	0	-0.021	-0.006	20.938	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	946	ALA	0	-0.007	-0.007	23.814	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	947	ALA	0	0.003	0.001	21.194	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	948	LEU	0	-0.001	-0.011	23.243	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	949	ASP	-1	-0.835	-0.920	25.063	0.288	0.288	0.000	0.000	0.000	0.000
136	A	950	ARG	1	0.811	0.917	26.036	-0.351	-0.351	0.000	0.000	0.000	0.000
137	A	951	PHE	0	0.026	0.020	22.694	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	952	LYS	1	0.932	0.987	27.783	-0.302	-0.302	0.000	0.000	0.000	0.000
139	A	953	ASN	0	-0.110	-0.091	29.814	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	954	ARG	1	0.878	0.931	27.530	-0.243	-0.243	0.000	0.000	0.000	0.000
141	A	955	LEU	0	-0.011	0.010	26.375	0.001	0.001	0.000	0.000	0.000	0.000
142	A	956	LYS	1	0.846	0.923	29.416	-0.178	-0.178	0.000	0.000	0.000	0.000
143	A	957	ASP	-1	-0.902	-0.941	29.733	0.183	0.183	0.000	0.000	0.000	0.000
144	A	958	TYR	0	-0.092	-0.053	25.790	0.002	0.002	0.000	0.000	0.000	0.000
145	A	959	PRO	0	0.094	0.052	27.594	0.030	0.030	0.000	0.000	0.000	0.000
146	A	960	GLN	0	0.012	-0.013	25.818	0.026	0.026	0.000	0.000	0.000	0.000
147	A	961	TYR	0	-0.043	-0.031	20.337	0.008	0.008	0.000	0.000	0.000	0.000
148	A	962	CYS	0	-0.019	0.012	24.657	0.033	0.033	0.000	0.000	0.000	0.000
149	A	963	GLN	0	0.009	0.009	27.376	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	964	HIS	0	-0.042	-0.022	22.329	0.034	0.034	0.000	0.000	0.000	0.000
151	A	965	LEU	0	-0.024	-0.014	22.684	0.037	0.037	0.000	0.000	0.000	0.000
152	A	966	ALA	0	0.036	0.020	25.025	0.017	0.017	0.000	0.000	0.000	0.000
153	A	967	SER	0	-0.090	-0.034	24.813	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	968	ILE	0	-0.051	-0.019	21.987	0.029	0.029	0.000	0.000	0.000	0.000
155	A	969	SER	0	0.014	-0.004	24.117	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	970	HIS	0	-0.043	-0.028	22.130	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	971	PHE	0	0.004	0.016	27.117	0.002	0.002	0.000	0.000	0.000	0.000
158	A	972	MET	0	0.015	-0.002	28.204	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	973	GLN	0	-0.034	-0.017	28.894	0.006	0.006	0.000	0.000	0.000	0.000
160	A	974	PHE	0	-0.032	-0.004	24.262	0.017	0.017	0.000	0.000	0.000	0.000
161	A	975	PRO	0	0.016	0.017	29.112	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	976	HIS	0	0.082	0.045	32.183	0.010	0.010	0.000	0.000	0.000	0.000
163	A	977	HIS	0	0.002	-0.022	32.119	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	978	LEU	0	-0.004	-0.003	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	979	GLN	0	-0.022	-0.021	31.187	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	980	GLU	-1	-0.879	-0.938	32.555	0.209	0.209	0.000	0.000	0.000	0.000
167	A	981	TYR	0	-0.058	-0.077	31.806	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	982	ILE	0	-0.015	-0.003	27.348	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	983	GLU	-1	-0.895	-0.949	30.896	0.251	0.251	0.000	0.000	0.000	0.000
170	A	984	TYR	0	-0.056	-0.035	33.710	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	985	GLY	0	0.061	0.027	31.958	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	986	GLN	0	-0.002	-0.019	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	987	GLN	0	-0.084	-0.033	32.334	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	988	SER	0	-0.039	-0.014	34.049	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	989	ARG	1	0.879	0.947	35.055	-0.175	-0.175	0.000	0.000	0.000	0.000
176	A	990	ASP	-1	-0.811	-0.906	35.971	0.191	0.191	0.000	0.000	0.000	0.000
177	A	991	PRO	0	0.006	0.001	35.846	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	992	PRO	0	-0.032	-0.020	38.395	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	993	VAL	0	0.017	0.014	40.824	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	994	LYS	1	0.954	1.013	37.251	-0.161	-0.161	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:815:GLN)