FMO DATABASE

FMODB ID: 3JR2L

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:

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2104450.765139
FMO2-HF: Nuclear repulsion	2028514.646573
FMO2-HF: Total energy	-75936.118566
FMO2-MP2: Total energy	-76155.933081

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.
-13.447	-9.437	0.503	-1.885	-2.627	0.014

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 : 0.017 / 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	817	THR	0	-0.019	-0.009	3.833	-2.679	-0.672	-0.005	-0.959	-1.043	0.005
4	A	818	ASP	-1	-0.826	-0.885	5.698	-0.368	-0.368	0.000	0.000	0.000	0.000
5	A	819	LEU	0	-0.066	-0.051	8.784	0.036	0.036	0.000	0.000	0.000	0.000
6	A	820	SER	0	-0.004	-0.032	11.950	0.145	0.145	0.000	0.000	0.000	0.000
7	A	821	GLN	0	-0.011	-0.006	12.231	0.052	0.052	0.000	0.000	0.000	0.000
8	A	822	VAL	0	-0.076	-0.030	15.051	0.045	0.045	0.000	0.000	0.000	0.000
9	A	823	TRP	0	-0.032	-0.011	14.026	0.042	0.042	0.000	0.000	0.000	0.000
10	A	824	PRO	0	0.003	0.006	17.069	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	825	GLU	-1	-0.819	-0.897	14.935	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	826	ALA	0	-0.022	0.003	18.646	0.002	0.002	0.000	0.000	0.000	0.000
13	A	827	ASN	0	-0.005	-0.017	21.797	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	828	GLN	0	0.068	0.009	21.059	0.020	0.020	0.000	0.000	0.000	0.000
15	A	829	HIS	0	-0.084	-0.030	23.949	0.012	0.012	0.000	0.000	0.000	0.000
16	A	830	PHE	0	-0.017	-0.018	26.113	0.008	0.008	0.000	0.000	0.000	0.000
17	A	831	SER	0	0.033	0.027	20.769	0.008	0.008	0.000	0.000	0.000	0.000
18	A	832	LYS	1	0.858	0.925	21.972	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	833	GLU	-1	-0.823	-0.918	23.292	0.059	0.059	0.000	0.000	0.000	0.000
20	A	834	ILE	0	-0.035	-0.022	21.882	0.013	0.013	0.000	0.000	0.000	0.000
21	A	835	ASP	-1	-0.823	-0.905	18.698	0.099	0.099	0.000	0.000	0.000	0.000
22	A	836	ASP	-1	-0.876	-0.923	21.031	0.161	0.161	0.000	0.000	0.000	0.000
23	A	837	GLU	-1	-0.888	-0.945	23.683	0.084	0.084	0.000	0.000	0.000	0.000
24	A	838	ALA	0	0.002	-0.008	20.763	0.013	0.013	0.000	0.000	0.000	0.000
25	A	839	ASN	0	-0.011	-0.004	20.373	0.061	0.061	0.000	0.000	0.000	0.000
26	A	840	SER	0	0.010	0.018	21.740	0.018	0.018	0.000	0.000	0.000	0.000
27	A	841	TYR	0	0.001	-0.018	24.604	0.001	0.001	0.000	0.000	0.000	0.000
28	A	842	PHE	0	0.013	0.008	19.165	0.009	0.009	0.000	0.000	0.000	0.000
29	A	843	GLN	0	-0.010	-0.002	22.794	0.010	0.010	0.000	0.000	0.000	0.000
30	A	844	ARG	1	0.863	0.920	24.381	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	845	ILE	0	-0.026	0.002	23.140	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	846	TYR	0	-0.029	-0.041	19.184	0.000	0.000	0.000	0.000	0.000	0.000
33	A	847	ASN	0	-0.036	-0.008	24.597	0.021	0.021	0.000	0.000	0.000	0.000
34	A	848	HIS	0	-0.078	-0.040	27.640	0.008	0.008	0.000	0.000	0.000	0.000
35	A	849	PRO	0	0.039	0.029	30.547	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	850	PRO	0	-0.032	-0.020	33.961	0.007	0.007	0.000	0.000	0.000	0.000
37	A	851	HIS	0	0.010	0.006	30.509	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	852	PRO	0	0.019	0.001	31.855	0.001	0.001	0.000	0.000	0.000	0.000
39	A	853	THR	0	0.042	0.020	30.219	0.013	0.013	0.000	0.000	0.000	0.000
40	A	854	MET	0	-0.064	-0.023	29.125	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	855	SER	0	-0.010	-0.033	29.231	0.018	0.018	0.000	0.000	0.000	0.000
42	A	856	VAL	0	0.059	0.008	26.023	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	857	ASP	-1	-0.819	-0.894	28.342	0.147	0.147	0.000	0.000	0.000	0.000
44	A	858	GLU	-1	-0.804	-0.861	31.157	0.129	0.129	0.000	0.000	0.000	0.000
45	A	859	VAL	0	0.010	0.002	25.192	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	860	LEU	0	-0.035	-0.016	25.195	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	861	GLU	-1	-0.873	-0.915	28.190	0.071	0.071	0.000	0.000	0.000	0.000
48	A	862	MET	0	0.018	0.011	26.988	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	863	LEU	0	-0.026	-0.017	23.543	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	864	GLN	0	-0.023	-0.022	27.288	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	865	ARG	1	0.827	0.914	29.435	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	866	PHE	0	-0.021	-0.025	27.210	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	867	LYS	1	0.818	0.918	24.584	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	868	ASP	-1	-0.856	-0.917	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	869	SER	0	0.010	-0.005	29.522	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	870	THR	0	-0.006	-0.005	31.245	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	871	ILE	0	-0.016	-0.009	32.680	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	872	LYS	1	0.805	0.884	26.741	0.042	0.042	0.000	0.000	0.000	0.000
59	A	873	ARG	1	0.901	0.943	27.707	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	874	GLU	-1	-0.822	-0.884	27.796	0.050	0.050	0.000	0.000	0.000	0.000
61	A	875	ARG	1	0.892	0.940	26.183	0.026	0.026	0.000	0.000	0.000	0.000
62	A	876	GLU	-1	-0.796	-0.894	23.936	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	877	VAL	0	0.036	0.022	22.947	0.004	0.004	0.000	0.000	0.000	0.000
64	A	878	PHE	0	0.017	0.008	22.211	0.022	0.022	0.000	0.000	0.000	0.000
65	A	879	ASN	0	-0.003	-0.016	20.225	0.020	0.020	0.000	0.000	0.000	0.000
66	A	880	CYS	0	-0.038	-0.006	18.678	0.008	0.008	0.000	0.000	0.000	0.000
67	A	881	MET	0	-0.004	0.008	17.985	0.029	0.029	0.000	0.000	0.000	0.000
68	A	882	LEU	0	0.000	-0.001	18.161	0.054	0.054	0.000	0.000	0.000	0.000
69	A	883	ARG	1	0.831	0.912	13.611	0.145	0.145	0.000	0.000	0.000	0.000
70	A	884	ASN	0	0.003	-0.009	13.532	0.065	0.065	0.000	0.000	0.000	0.000
71	A	885	LEU	0	-0.017	-0.001	13.636	0.126	0.126	0.000	0.000	0.000	0.000
72	A	886	PHE	0	-0.021	-0.036	12.401	0.104	0.104	0.000	0.000	0.000	0.000
73	A	887	GLU	-1	-0.852	-0.925	9.404	-0.176	-0.176	0.000	0.000	0.000	0.000
74	A	888	GLU	-1	-0.844	-0.894	9.027	1.737	1.737	0.000	0.000	0.000	0.000
75	A	889	TYR	0	-0.063	-0.026	9.396	0.335	0.335	0.000	0.000	0.000	0.000
76	A	890	ARG	1	0.917	0.949	2.663	-12.281	-10.278	0.508	-0.926	-1.584	0.009
77	A	891	PHE	0	-0.010	-0.012	6.163	0.965	0.965	0.000	0.000	0.000	0.000
78	A	892	PHE	0	0.039	0.039	9.617	-0.325	-0.325	0.000	0.000	0.000	0.000
79	A	893	PRO	0	-0.018	-0.024	10.653	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	894	GLN	0	-0.046	-0.027	8.331	-0.336	-0.336	0.000	0.000	0.000	0.000
81	A	895	TYR	0	-0.061	-0.048	13.106	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	896	PRO	0	0.026	0.020	16.283	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	897	ASP	-1	-0.840	-0.935	19.843	0.500	0.500	0.000	0.000	0.000	0.000
84	A	898	LYS	1	0.841	0.928	21.924	-0.333	-0.333	0.000	0.000	0.000	0.000
85	A	899	GLU	-1	-0.783	-0.904	19.987	0.387	0.387	0.000	0.000	0.000	0.000
86	A	900	LEU	0	-0.008	0.021	16.491	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	901	HIS	0	0.043	0.014	19.629	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	902	ILE	0	0.003	0.007	22.969	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	903	THR	0	0.013	0.000	17.000	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	904	ALA	0	-0.025	-0.002	20.415	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	905	CYS	0	-0.035	-0.013	21.309	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	906	LEU	0	0.004	0.000	21.119	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	907	PHE	0	-0.024	-0.009	15.196	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	908	GLY	0	0.031	0.007	20.464	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	909	GLY	0	-0.022	-0.018	22.983	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	910	ILE	0	0.037	0.015	20.187	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	911	ILE	0	-0.037	-0.003	19.478	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	912	GLU	-1	-0.770	-0.866	23.238	0.087	0.087	0.000	0.000	0.000	0.000
99	A	913	LYS	1	0.820	0.902	26.623	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	914	GLY	0	-0.021	0.014	25.723	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	915	LEU	0	-0.015	-0.012	23.719	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	916	VAL	0	0.000	0.002	18.719	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	917	THR	0	0.012	-0.004	21.518	0.004	0.004	0.000	0.000	0.000	0.000
104	A	918	TYR	0	0.034	0.005	20.744	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	919	MET	0	0.015	0.022	11.937	0.033	0.033	0.000	0.000	0.000	0.000
106	A	920	ALA	0	0.081	0.032	15.738	0.007	0.007	0.000	0.000	0.000	0.000
107	A	921	LEU	0	0.004	0.020	16.826	0.036	0.036	0.000	0.000	0.000	0.000
108	A	922	GLY	0	0.010	0.004	17.628	0.029	0.029	0.000	0.000	0.000	0.000
109	A	923	LEU	0	-0.035	-0.014	10.266	0.023	0.023	0.000	0.000	0.000	0.000
110	A	924	ALA	0	0.052	0.020	14.266	0.063	0.063	0.000	0.000	0.000	0.000
111	A	925	LEU	0	0.006	0.008	16.428	0.051	0.051	0.000	0.000	0.000	0.000
112	A	926	ARG	1	0.894	0.941	8.512	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	927	TYR	0	-0.005	0.000	9.012	0.008	0.008	0.000	0.000	0.000	0.000
114	A	928	VAL	0	0.031	0.027	14.112	0.079	0.079	0.000	0.000	0.000	0.000
115	A	929	LEU	0	0.006	0.014	17.198	0.018	0.018	0.000	0.000	0.000	0.000
116	A	930	GLU	-1	-0.872	-0.941	11.173	0.438	0.438	0.000	0.000	0.000	0.000
117	A	931	ALA	0	-0.035	0.002	15.287	0.054	0.054	0.000	0.000	0.000	0.000
118	A	932	LEU	0	0.025	0.014	16.841	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	933	ARG	1	0.937	0.971	16.498	-0.267	-0.267	0.000	0.000	0.000	0.000
120	A	934	LYS	1	0.845	0.934	13.021	-0.727	-0.727	0.000	0.000	0.000	0.000
121	A	935	PRO	0	0.042	0.016	18.145	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	936	PHE	0	0.062	0.044	21.328	0.023	0.023	0.000	0.000	0.000	0.000
123	A	937	GLY	0	0.017	0.013	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	938	SER	0	-0.055	-0.040	19.353	0.035	0.035	0.000	0.000	0.000	0.000
125	A	939	LYS	1	0.887	0.932	16.457	-0.767	-0.767	0.000	0.000	0.000	0.000
126	A	940	MET	0	0.029	0.013	14.038	0.002	0.002	0.000	0.000	0.000	0.000
127	A	941	TYR	0	-0.002	0.019	17.921	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	942	TYR	0	0.028	-0.002	20.996	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	943	PHE	0	0.014	0.016	17.116	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	944	GLY	0	0.027	0.001	20.264	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	945	ILE	0	-0.015	-0.010	20.913	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	946	ALA	0	-0.016	-0.006	23.776	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	947	ALA	0	0.002	-0.001	21.091	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	948	LEU	0	-0.001	-0.009	23.056	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	949	ASP	-1	-0.822	-0.904	24.641	0.140	0.140	0.000	0.000	0.000	0.000
136	A	950	ARG	1	0.780	0.882	25.776	-0.194	-0.194	0.000	0.000	0.000	0.000
137	A	951	PHE	0	0.022	0.017	21.983	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	952	LYS	1	0.862	0.931	27.098	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	953	ASN	0	-0.066	-0.060	29.105	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	954	ARG	1	0.843	0.912	26.573	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	955	LEU	0	-0.011	0.010	25.531	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	956	LYS	1	0.849	0.920	28.412	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	957	ASP	-1	-0.897	-0.944	28.656	0.052	0.052	0.000	0.000	0.000	0.000
144	A	958	TYR	0	-0.067	-0.045	24.778	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	959	PRO	0	0.098	0.059	26.585	0.011	0.011	0.000	0.000	0.000	0.000
146	A	960	GLN	0	0.008	-0.013	24.833	0.006	0.006	0.000	0.000	0.000	0.000
147	A	961	TYR	0	-0.049	-0.042	19.244	0.006	0.006	0.000	0.000	0.000	0.000
148	A	962	CYS	0	-0.014	0.006	23.649	0.018	0.018	0.000	0.000	0.000	0.000
149	A	963	GLN	0	0.014	0.008	26.554	0.004	0.004	0.000	0.000	0.000	0.000
150	A	964	HIS	0	-0.037	-0.019	21.341	0.018	0.018	0.000	0.000	0.000	0.000
151	A	965	LEU	0	-0.030	-0.013	21.989	0.018	0.018	0.000	0.000	0.000	0.000
152	A	966	ALA	0	0.034	0.020	24.184	0.011	0.011	0.000	0.000	0.000	0.000
153	A	967	SER	0	-0.085	-0.039	23.940	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	968	ILE	0	-0.060	-0.022	21.561	0.009	0.009	0.000	0.000	0.000	0.000
155	A	969	SER	0	0.024	0.004	23.716	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	970	HIS	0	-0.044	-0.023	21.916	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	971	PHE	0	0.002	0.018	26.869	0.007	0.007	0.000	0.000	0.000	0.000
158	A	972	MET	0	0.021	0.003	27.868	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	973	GLN	0	-0.040	-0.020	28.708	0.004	0.004	0.000	0.000	0.000	0.000
160	A	974	PHE	0	-0.013	0.005	23.822	0.012	0.012	0.000	0.000	0.000	0.000
161	A	975	PRO	0	0.002	0.006	29.149	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	976	HIS	0	0.037	0.015	32.117	0.001	0.001	0.000	0.000	0.000	0.000
163	A	977	HIS	0	0.014	-0.013	31.921	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	978	LEU	0	-0.013	-0.010	27.654	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	979	GLN	0	-0.011	-0.012	30.606	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	980	GLU	-1	-0.831	-0.909	32.037	0.084	0.084	0.000	0.000	0.000	0.000
167	A	981	TYR	0	-0.058	-0.068	31.038	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	982	ILE	0	-0.017	-0.002	26.602	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	983	GLU	-1	-0.889	-0.947	30.048	0.088	0.088	0.000	0.000	0.000	0.000
170	A	984	TYR	0	-0.045	-0.032	32.786	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	985	GLY	0	0.056	0.030	30.941	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	986	GLN	0	-0.007	-0.016	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	987	GLN	0	-0.094	-0.038	31.326	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	988	SER	0	-0.043	-0.017	33.037	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	989	ARG	1	0.884	0.950	34.048	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	990	ASP	-1	-0.779	-0.879	34.959	0.072	0.072	0.000	0.000	0.000	0.000
177	A	991	PRO	0	0.036	0.016	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	992	PRO	0	-0.034	-0.015	37.549	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	993	VAL	0	0.003	0.004	40.155	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	994	LYS	1	0.880	0.959	36.989	-0.062	-0.062	0.000	0.000	0.000	0.000

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