FMO DATABASE

FMODB ID: LN459

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2109889.841711
FMO2-HF: Nuclear repulsion	2033953.629349
FMO2-HF: Total energy	-75936.212362
FMO2-MP2: Total energy	-76156.035472

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.
-13.206	-9.424	0.733	-1.885	-2.629	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 : 0.025 / q_NPA : 0.013

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	-0.011	3.861	-2.724	-0.859	-0.005	-0.900	-0.960	0.003
4	A	818	ASP	-1	-0.826	-0.881	5.762	0.046	0.046	0.000	0.000	0.000	0.000
5	A	819	LEU	0	-0.026	-0.022	8.923	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	820	SER	0	-0.003	-0.030	12.156	0.077	0.077	0.000	0.000	0.000	0.000
7	A	821	GLN	0	-0.068	-0.040	11.504	0.076	0.076	0.000	0.000	0.000	0.000
8	A	822	VAL	0	-0.044	-0.015	15.476	0.017	0.017	0.000	0.000	0.000	0.000
9	A	823	TRP	0	-0.025	-0.010	14.340	0.022	0.022	0.000	0.000	0.000	0.000
10	A	824	PRO	0	-0.010	-0.002	17.505	0.013	0.013	0.000	0.000	0.000	0.000
11	A	825	GLU	-1	-0.784	-0.904	15.374	0.139	0.139	0.000	0.000	0.000	0.000
12	A	826	ALA	0	-0.024	0.018	18.960	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	827	ASN	0	-0.011	-0.022	21.758	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	828	GLN	0	0.056	0.005	20.859	0.007	0.007	0.000	0.000	0.000	0.000
15	A	829	HIS	0	-0.081	-0.031	24.004	0.004	0.004	0.000	0.000	0.000	0.000
16	A	830	PHE	0	-0.025	-0.019	25.990	0.001	0.001	0.000	0.000	0.000	0.000
17	A	831	SER	0	0.025	0.024	20.735	0.004	0.004	0.000	0.000	0.000	0.000
18	A	832	LYS	1	0.887	0.934	22.010	-0.126	-0.126	0.000	0.000	0.000	0.000
19	A	833	GLU	-1	-0.829	-0.915	23.012	0.135	0.135	0.000	0.000	0.000	0.000
20	A	834	ILE	0	-0.034	-0.017	22.002	0.007	0.007	0.000	0.000	0.000	0.000
21	A	835	ASP	-1	-0.813	-0.906	19.129	0.238	0.238	0.000	0.000	0.000	0.000
22	A	836	ASP	-1	-0.881	-0.931	21.095	0.236	0.236	0.000	0.000	0.000	0.000
23	A	837	GLU	-1	-0.887	-0.936	23.702	0.139	0.139	0.000	0.000	0.000	0.000
24	A	838	ALA	0	0.010	-0.005	20.867	0.006	0.006	0.000	0.000	0.000	0.000
25	A	839	ASN	0	0.000	0.002	20.427	0.050	0.050	0.000	0.000	0.000	0.000
26	A	840	SER	0	0.009	0.020	21.555	0.003	0.003	0.000	0.000	0.000	0.000
27	A	841	TYR	0	-0.009	-0.022	24.473	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	842	PHE	0	0.016	0.011	18.677	0.001	0.001	0.000	0.000	0.000	0.000
29	A	843	GLN	0	-0.015	-0.006	22.307	0.000	0.000	0.000	0.000	0.000	0.000
30	A	844	ARG	1	0.854	0.911	23.991	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	845	ILE	0	-0.008	0.012	22.546	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	846	TYR	0	-0.027	-0.040	18.874	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	847	ASN	0	-0.046	-0.022	24.020	0.012	0.012	0.000	0.000	0.000	0.000
34	A	848	HIS	0	-0.057	-0.044	27.110	0.009	0.009	0.000	0.000	0.000	0.000
35	A	849	PRO	0	0.060	0.037	30.259	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	850	PRO	0	-0.026	-0.013	33.763	0.003	0.003	0.000	0.000	0.000	0.000
37	A	851	HIS	0	-0.003	0.008	29.890	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	852	PRO	0	0.017	0.001	31.474	0.001	0.001	0.000	0.000	0.000	0.000
39	A	853	THR	0	0.007	0.007	29.460	0.014	0.014	0.000	0.000	0.000	0.000
40	A	854	MET	0	-0.042	-0.016	28.953	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	855	SER	0	-0.032	-0.046	28.992	0.016	0.016	0.000	0.000	0.000	0.000
42	A	856	VAL	0	0.044	-0.002	25.787	0.002	0.002	0.000	0.000	0.000	0.000
43	A	857	ASP	-1	-0.797	-0.879	27.998	0.158	0.158	0.000	0.000	0.000	0.000
44	A	858	GLU	-1	-0.820	-0.859	30.696	0.139	0.139	0.000	0.000	0.000	0.000
45	A	859	VAL	0	0.009	0.005	24.748	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	860	LEU	0	-0.029	-0.009	24.860	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	861	GLU	-1	-0.871	-0.916	28.054	0.099	0.099	0.000	0.000	0.000	0.000
48	A	862	MET	0	0.023	0.016	26.409	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	863	LEU	0	-0.024	-0.020	23.291	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	864	GLN	0	-0.035	-0.027	27.040	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	865	ARG	1	0.819	0.916	29.244	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	866	PHE	0	-0.030	-0.040	26.858	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	867	LYS	1	0.806	0.909	24.732	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	868	ASP	-1	-0.833	-0.907	26.788	0.058	0.058	0.000	0.000	0.000	0.000
55	A	869	SER	0	-0.009	-0.005	29.641	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	870	THR	0	0.014	0.000	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	871	ILE	0	-0.014	-0.001	32.474	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	872	LYS	1	0.820	0.883	26.996	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	873	ARG	1	0.882	0.938	27.548	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	874	GLU	-1	-0.820	-0.885	27.550	0.099	0.099	0.000	0.000	0.000	0.000
61	A	875	ARG	1	0.892	0.940	26.159	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	876	GLU	-1	-0.764	-0.870	23.732	0.067	0.067	0.000	0.000	0.000	0.000
63	A	877	VAL	0	0.009	0.011	22.670	0.015	0.015	0.000	0.000	0.000	0.000
64	A	878	PHE	0	0.028	0.010	22.224	0.028	0.028	0.000	0.000	0.000	0.000
65	A	879	ASN	0	-0.035	-0.028	20.067	0.023	0.023	0.000	0.000	0.000	0.000
66	A	880	CYS	0	-0.054	-0.022	18.428	0.028	0.028	0.000	0.000	0.000	0.000
67	A	881	MET	0	-0.018	0.004	17.804	0.040	0.040	0.000	0.000	0.000	0.000
68	A	882	LEU	0	0.001	-0.005	18.026	0.060	0.060	0.000	0.000	0.000	0.000
69	A	883	ARG	1	0.838	0.922	13.746	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	884	ASN	0	0.014	-0.005	13.298	0.124	0.124	0.000	0.000	0.000	0.000
71	A	885	LEU	0	-0.028	-0.007	13.095	0.137	0.137	0.000	0.000	0.000	0.000
72	A	886	PHE	0	-0.012	-0.020	12.207	0.052	0.052	0.000	0.000	0.000	0.000
73	A	887	GLU	-1	-0.840	-0.926	9.028	0.165	0.165	0.000	0.000	0.000	0.000
74	A	888	GLU	-1	-0.818	-0.888	8.433	2.122	2.122	0.000	0.000	0.000	0.000
75	A	889	TYR	0	-0.063	-0.032	9.136	0.201	0.201	0.000	0.000	0.000	0.000
76	A	890	ARG	1	0.880	0.937	2.567	-13.234	-11.317	0.738	-0.985	-1.669	0.011
77	A	891	PHE	0	-0.034	-0.021	5.259	0.753	0.753	0.000	0.000	0.000	0.000
78	A	892	PHE	0	0.027	0.034	9.413	-0.331	-0.331	0.000	0.000	0.000	0.000
79	A	893	PRO	0	-0.021	-0.032	10.791	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	894	GLN	0	-0.040	-0.023	8.212	-0.268	-0.268	0.000	0.000	0.000	0.000
81	A	895	TYR	0	-0.047	-0.034	12.565	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	896	PRO	0	0.032	0.015	15.955	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	897	ASP	-1	-0.822	-0.918	19.663	0.405	0.405	0.000	0.000	0.000	0.000
84	A	898	LYS	1	0.845	0.941	21.475	-0.306	-0.306	0.000	0.000	0.000	0.000
85	A	899	GLU	-1	-0.755	-0.889	19.260	0.343	0.343	0.000	0.000	0.000	0.000
86	A	900	LEU	0	-0.016	0.022	16.229	0.004	0.004	0.000	0.000	0.000	0.000
87	A	901	HIS	0	0.050	0.016	19.247	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	902	ILE	0	-0.010	-0.001	22.705	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	903	THR	0	0.011	-0.005	16.745	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	904	ALA	0	-0.023	0.001	20.204	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	905	CYS	0	-0.025	-0.014	21.277	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	906	LEU	0	-0.004	-0.001	20.759	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	907	PHE	0	-0.015	-0.004	15.142	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	908	GLY	0	0.026	0.002	20.377	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	909	GLY	0	-0.006	-0.008	22.856	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	910	ILE	0	0.013	0.003	19.899	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	911	ILE	0	-0.030	-0.005	19.330	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	912	GLU	-1	-0.776	-0.861	23.069	0.094	0.094	0.000	0.000	0.000	0.000
99	A	913	LYS	1	0.814	0.892	26.642	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	914	GLY	0	0.009	0.024	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	915	LEU	0	-0.032	-0.017	23.427	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	916	VAL	0	-0.016	0.001	18.480	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	917	THR	0	0.019	-0.004	21.331	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	918	TYR	0	0.038	0.002	20.516	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	919	MET	0	0.017	0.019	12.325	0.026	0.026	0.000	0.000	0.000	0.000
106	A	920	ALA	0	0.073	0.041	15.971	0.005	0.005	0.000	0.000	0.000	0.000
107	A	921	LEU	0	0.004	0.018	16.976	0.028	0.028	0.000	0.000	0.000	0.000
108	A	922	GLY	0	0.014	0.006	17.550	0.017	0.017	0.000	0.000	0.000	0.000
109	A	923	LEU	0	-0.028	-0.012	10.297	0.009	0.009	0.000	0.000	0.000	0.000
110	A	924	ALA	0	0.035	0.016	14.127	0.045	0.045	0.000	0.000	0.000	0.000
111	A	925	LEU	0	0.017	0.010	16.454	0.031	0.031	0.000	0.000	0.000	0.000
112	A	926	ARG	1	0.877	0.937	8.230	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	927	TYR	0	-0.016	-0.012	9.082	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	928	VAL	0	0.028	0.027	13.857	0.049	0.049	0.000	0.000	0.000	0.000
115	A	929	LEU	0	-0.002	0.006	16.941	0.003	0.003	0.000	0.000	0.000	0.000
116	A	930	GLU	-1	-0.851	-0.928	10.797	0.294	0.294	0.000	0.000	0.000	0.000
117	A	931	ALA	0	-0.049	-0.001	14.844	0.033	0.033	0.000	0.000	0.000	0.000
118	A	932	LEU	0	0.008	0.008	16.341	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	933	ARG	1	0.887	0.949	16.731	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	934	LYS	1	0.853	0.934	12.342	-0.493	-0.493	0.000	0.000	0.000	0.000
121	A	935	PRO	0	0.041	0.011	18.061	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	936	PHE	0	0.069	0.047	21.193	0.023	0.023	0.000	0.000	0.000	0.000
123	A	937	GLY	0	-0.004	0.009	24.356	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	938	SER	0	-0.048	-0.037	19.094	0.028	0.028	0.000	0.000	0.000	0.000
125	A	939	LYS	1	0.863	0.912	16.842	-0.516	-0.516	0.000	0.000	0.000	0.000
126	A	940	MET	0	0.008	0.011	13.843	0.016	0.016	0.000	0.000	0.000	0.000
127	A	941	TYR	0	0.002	0.021	18.069	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	942	TYR	0	0.014	-0.004	20.979	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	943	PHE	0	0.013	0.010	16.830	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	944	GLY	0	0.042	0.008	19.840	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	945	ILE	0	-0.016	-0.016	20.524	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	946	ALA	0	-0.019	-0.009	23.639	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	947	ALA	0	-0.003	-0.002	20.781	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	948	LEU	0	-0.004	-0.012	22.751	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	949	ASP	-1	-0.810	-0.901	24.342	0.122	0.122	0.000	0.000	0.000	0.000
136	A	950	ARG	1	0.749	0.854	25.564	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	951	PHE	0	0.028	0.023	21.990	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	952	LYS	1	0.832	0.921	27.170	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	953	ASN	0	-0.050	-0.051	29.025	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	954	ARG	1	0.851	0.926	26.597	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	955	LEU	0	-0.031	-0.004	25.396	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	956	LYS	1	0.860	0.920	28.253	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	957	ASP	-1	-0.886	-0.942	28.050	0.068	0.068	0.000	0.000	0.000	0.000
144	A	958	TYR	0	-0.043	-0.024	24.460	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	959	PRO	0	0.077	0.048	26.218	0.006	0.006	0.000	0.000	0.000	0.000
146	A	960	GLN	0	0.003	-0.022	24.745	0.003	0.003	0.000	0.000	0.000	0.000
147	A	961	TYR	0	-0.057	-0.044	18.925	0.001	0.001	0.000	0.000	0.000	0.000
148	A	962	CYS	0	-0.013	0.020	23.354	0.012	0.012	0.000	0.000	0.000	0.000
149	A	963	GLN	0	0.026	0.020	26.147	0.002	0.002	0.000	0.000	0.000	0.000
150	A	964	HIS	0	-0.001	-0.003	20.512	0.010	0.010	0.000	0.000	0.000	0.000
151	A	965	LEU	0	-0.017	-0.005	21.575	0.011	0.011	0.000	0.000	0.000	0.000
152	A	966	ALA	0	0.044	0.017	23.716	0.005	0.005	0.000	0.000	0.000	0.000
153	A	967	SER	0	-0.100	-0.051	23.247	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	968	ILE	0	-0.049	-0.009	21.055	0.002	0.002	0.000	0.000	0.000	0.000
155	A	969	SER	0	0.022	0.000	23.664	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	970	HIS	0	-0.008	0.000	21.489	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	971	PHE	0	-0.006	0.007	26.402	0.007	0.007	0.000	0.000	0.000	0.000
158	A	972	MET	0	0.014	0.002	27.415	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	973	GLN	0	-0.044	-0.017	28.523	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	974	PHE	0	0.013	0.008	23.514	0.012	0.012	0.000	0.000	0.000	0.000
161	A	975	PRO	0	0.000	0.002	28.848	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	976	HIS	0	0.021	0.003	31.776	0.001	0.001	0.000	0.000	0.000	0.000
163	A	977	HIS	0	0.010	-0.009	31.857	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	978	LEU	0	-0.015	-0.013	27.503	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	979	GLN	0	-0.007	-0.005	30.173	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	980	GLU	-1	-0.833	-0.908	31.703	0.067	0.067	0.000	0.000	0.000	0.000
167	A	981	TYR	0	-0.042	-0.064	30.706	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	982	ILE	0	-0.012	0.007	26.263	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	983	GLU	-1	-0.887	-0.948	29.732	0.066	0.066	0.000	0.000	0.000	0.000
170	A	984	TYR	0	-0.050	-0.043	32.541	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	985	GLY	0	0.077	0.032	30.453	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	986	GLN	0	-0.026	-0.030	29.058	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	987	GLN	0	-0.098	-0.038	31.063	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	988	SER	0	-0.026	-0.011	32.801	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	989	ARG	1	0.892	0.954	33.777	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	990	ASP	-1	-0.775	-0.877	34.760	0.070	0.070	0.000	0.000	0.000	0.000
177	A	991	PRO	0	0.030	0.015	34.771	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	992	PRO	0	-0.033	-0.015	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	993	VAL	0	-0.006	0.003	39.773	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	994	LYS	1	0.886	0.960	36.460	-0.061	-0.061	0.000	0.000	0.000	0.000

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