FMO DATABASE

FMODB ID: YMVK2

Calculation Name: 4J8S-A-Xray549

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J8S

Chain ID: A

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2104494.512576
FMO2-HF: Nuclear repulsion	2028558.659435
FMO2-HF: Total energy	-75935.853141
FMO2-MP2: Total energy	-76155.59322

3D Structure Molmil

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.
-50.179	-46.3	0.236	-2.044	-2.071	-0.018

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 : 1 / q_Mulliken : 0.849 / q_NPA : 0.910

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	-0.040	-0.020	2.744	-19.907	-16.439	0.238	-2.003	-1.702	-0.018
4	A	818	ASP	-1	-0.823	-0.877	5.206	-25.147	-25.046	-0.001	-0.006	-0.094	0.000
76	A	890	ARG	1	0.898	0.942	4.253	42.084	42.394	-0.001	-0.035	-0.275	0.000
5	A	819	LEU	0	-0.014	-0.017	8.308	0.332	0.332	0.000	0.000	0.000	0.000
6	A	820	SER	0	-0.008	-0.029	11.490	2.957	2.957	0.000	0.000	0.000	0.000
7	A	821	GLN	0	-0.019	-0.020	13.017	0.850	0.850	0.000	0.000	0.000	0.000
8	A	822	VAL	0	-0.070	-0.025	14.395	1.215	1.215	0.000	0.000	0.000	0.000
9	A	823	TRP	0	-0.015	-0.005	13.827	1.050	1.050	0.000	0.000	0.000	0.000
10	A	824	PRO	0	-0.007	-0.002	16.663	-0.703	-0.703	0.000	0.000	0.000	0.000
11	A	825	GLU	-1	-0.798	-0.891	14.459	-20.238	-20.238	0.000	0.000	0.000	0.000
12	A	826	ALA	0	-0.002	0.018	18.130	0.831	0.831	0.000	0.000	0.000	0.000
13	A	827	ASN	0	-0.037	-0.026	21.618	0.237	0.237	0.000	0.000	0.000	0.000
14	A	828	GLN	0	0.051	0.007	21.057	0.702	0.702	0.000	0.000	0.000	0.000
15	A	829	HIS	0	-0.052	-0.024	24.255	0.112	0.112	0.000	0.000	0.000	0.000
16	A	830	PHE	0	0.008	0.008	26.517	0.411	0.411	0.000	0.000	0.000	0.000
17	A	831	SER	0	-0.035	-0.016	21.396	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	832	LYS	1	0.903	0.940	22.534	11.402	11.402	0.000	0.000	0.000	0.000
19	A	833	GLU	-1	-0.823	-0.918	23.548	-11.600	-11.600	0.000	0.000	0.000	0.000
20	A	834	ILE	0	-0.022	-0.011	22.193	0.151	0.151	0.000	0.000	0.000	0.000
21	A	835	ASP	-1	-0.826	-0.907	19.167	-16.553	-16.553	0.000	0.000	0.000	0.000
22	A	836	ASP	-1	-0.886	-0.931	21.577	-12.536	-12.536	0.000	0.000	0.000	0.000
23	A	837	GLU	-1	-0.882	-0.938	24.254	-10.905	-10.905	0.000	0.000	0.000	0.000
24	A	838	ALA	0	0.013	-0.005	21.100	0.182	0.182	0.000	0.000	0.000	0.000
25	A	839	ASN	0	-0.034	-0.015	19.878	0.469	0.469	0.000	0.000	0.000	0.000
26	A	840	SER	0	0.032	0.022	22.371	0.307	0.307	0.000	0.000	0.000	0.000
27	A	841	TYR	0	0.006	-0.007	24.935	0.511	0.511	0.000	0.000	0.000	0.000
28	A	842	PHE	0	-0.002	0.005	19.014	0.191	0.191	0.000	0.000	0.000	0.000
29	A	843	GLN	0	-0.025	-0.014	23.298	0.547	0.547	0.000	0.000	0.000	0.000
30	A	844	ARG	1	0.877	0.927	24.988	10.934	10.934	0.000	0.000	0.000	0.000
31	A	845	ILE	0	-0.014	0.010	23.416	0.335	0.335	0.000	0.000	0.000	0.000
32	A	846	TYR	0	-0.028	-0.037	19.895	0.046	0.046	0.000	0.000	0.000	0.000
33	A	847	ASN	0	-0.021	-0.007	25.577	0.033	0.033	0.000	0.000	0.000	0.000
34	A	848	HIS	0	-0.068	-0.043	28.590	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	849	PRO	0	0.046	0.031	31.851	0.041	0.041	0.000	0.000	0.000	0.000
36	A	850	PRO	0	-0.020	-0.014	35.190	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	851	HIS	0	0.008	0.012	31.535	0.191	0.191	0.000	0.000	0.000	0.000
38	A	852	PRO	0	0.010	0.000	32.547	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	853	THR	0	-0.003	0.000	30.917	-0.280	-0.280	0.000	0.000	0.000	0.000
40	A	854	MET	0	-0.018	-0.012	29.497	0.124	0.124	0.000	0.000	0.000	0.000
41	A	855	SER	0	-0.028	-0.037	29.752	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	856	VAL	0	0.038	-0.005	25.891	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	857	ASP	-1	-0.832	-0.905	28.034	-10.367	-10.367	0.000	0.000	0.000	0.000
44	A	858	GLU	-1	-0.836	-0.878	30.663	-9.305	-9.305	0.000	0.000	0.000	0.000
45	A	859	VAL	0	0.004	0.000	24.877	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	860	LEU	0	-0.047	-0.017	24.778	-0.256	-0.256	0.000	0.000	0.000	0.000
47	A	861	GLU	-1	-0.861	-0.910	27.863	-9.419	-9.419	0.000	0.000	0.000	0.000
48	A	862	MET	0	0.015	0.011	26.879	0.129	0.129	0.000	0.000	0.000	0.000
49	A	863	LEU	0	-0.018	-0.014	22.946	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	864	GLN	0	-0.037	-0.030	26.668	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	865	ARG	1	0.824	0.911	28.844	9.621	9.621	0.000	0.000	0.000	0.000
52	A	866	PHE	0	-0.019	-0.027	26.674	0.070	0.070	0.000	0.000	0.000	0.000
53	A	867	LYS	1	0.821	0.919	24.059	12.088	12.088	0.000	0.000	0.000	0.000
54	A	868	ASP	-1	-0.842	-0.913	26.266	-11.783	-11.783	0.000	0.000	0.000	0.000
55	A	869	SER	0	-0.015	-0.009	28.930	0.509	0.509	0.000	0.000	0.000	0.000
56	A	870	THR	0	0.008	-0.004	30.773	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	871	ILE	0	-0.009	0.000	31.886	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	872	LYS	1	0.920	0.960	26.393	11.478	11.478	0.000	0.000	0.000	0.000
59	A	873	ARG	1	0.891	0.942	27.427	10.726	10.726	0.000	0.000	0.000	0.000
60	A	874	GLU	-1	-0.831	-0.887	27.148	-10.253	-10.253	0.000	0.000	0.000	0.000
61	A	875	ARG	1	0.895	0.944	25.533	10.613	10.613	0.000	0.000	0.000	0.000
62	A	876	GLU	-1	-0.882	-0.962	23.121	-12.979	-12.979	0.000	0.000	0.000	0.000
63	A	877	VAL	0	0.032	0.021	22.233	-0.736	-0.736	0.000	0.000	0.000	0.000
64	A	878	PHE	0	0.007	0.005	21.666	-0.569	-0.569	0.000	0.000	0.000	0.000
65	A	879	ASN	0	-0.005	-0.017	19.463	-0.606	-0.606	0.000	0.000	0.000	0.000
66	A	880	CYS	0	-0.041	-0.012	18.073	-1.266	-1.266	0.000	0.000	0.000	0.000
67	A	881	MET	0	-0.022	0.001	17.627	-0.740	-0.740	0.000	0.000	0.000	0.000
68	A	882	LEU	0	-0.004	-0.009	17.610	-0.722	-0.722	0.000	0.000	0.000	0.000
69	A	883	ARG	1	0.822	0.906	13.081	19.121	19.121	0.000	0.000	0.000	0.000
70	A	884	ASN	0	0.005	-0.008	12.828	-2.619	-2.619	0.000	0.000	0.000	0.000
71	A	885	LEU	0	-0.023	-0.005	13.114	-1.310	-1.310	0.000	0.000	0.000	0.000
72	A	886	PHE	0	-0.010	-0.022	11.796	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	887	GLU	-1	-0.865	-0.944	8.619	-31.541	-31.541	0.000	0.000	0.000	0.000
74	A	888	GLU	-1	-0.837	-0.899	8.604	-26.832	-26.832	0.000	0.000	0.000	0.000
75	A	889	TYR	0	-0.050	-0.017	9.193	0.260	0.260	0.000	0.000	0.000	0.000
77	A	891	PHE	0	-0.023	-0.019	7.068	-0.456	-0.456	0.000	0.000	0.000	0.000
78	A	892	PHE	0	0.026	0.037	11.074	1.731	1.731	0.000	0.000	0.000	0.000
79	A	893	PRO	0	-0.010	-0.028	11.754	1.372	1.372	0.000	0.000	0.000	0.000
80	A	894	GLN	0	-0.037	-0.028	9.806	1.348	1.348	0.000	0.000	0.000	0.000
81	A	895	TYR	0	-0.038	-0.027	14.425	1.223	1.223	0.000	0.000	0.000	0.000
82	A	896	PRO	0	0.036	0.023	17.544	0.201	0.201	0.000	0.000	0.000	0.000
83	A	897	ASP	-1	-0.861	-0.947	21.107	-13.355	-13.355	0.000	0.000	0.000	0.000
84	A	898	LYS	1	0.838	0.932	22.836	11.339	11.339	0.000	0.000	0.000	0.000
85	A	899	GLU	-1	-0.774	-0.898	21.316	-12.326	-12.326	0.000	0.000	0.000	0.000
86	A	900	LEU	0	-0.020	0.016	17.445	-0.367	-0.367	0.000	0.000	0.000	0.000
87	A	901	HIS	0	0.049	0.016	20.583	-0.481	-0.481	0.000	0.000	0.000	0.000
88	A	902	ILE	0	0.003	0.006	23.726	0.152	0.152	0.000	0.000	0.000	0.000
89	A	903	THR	0	0.003	-0.008	17.461	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	904	ALA	0	-0.031	-0.004	20.393	-0.332	-0.332	0.000	0.000	0.000	0.000
91	A	905	CYS	0	-0.036	-0.019	21.318	0.247	0.247	0.000	0.000	0.000	0.000
92	A	906	LEU	0	0.016	0.004	20.892	0.294	0.294	0.000	0.000	0.000	0.000
93	A	907	PHE	0	-0.022	-0.007	14.845	0.071	0.071	0.000	0.000	0.000	0.000
94	A	908	GLY	0	0.035	0.005	20.152	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	909	GLY	0	-0.016	-0.012	22.656	0.423	0.423	0.000	0.000	0.000	0.000
96	A	910	ILE	0	0.010	0.006	19.638	0.361	0.361	0.000	0.000	0.000	0.000
97	A	911	ILE	0	-0.046	-0.012	19.236	0.094	0.094	0.000	0.000	0.000	0.000
98	A	912	GLU	-1	-0.775	-0.870	22.924	-9.999	-9.999	0.000	0.000	0.000	0.000
99	A	913	LYS	1	0.823	0.898	26.238	10.538	10.538	0.000	0.000	0.000	0.000
100	A	914	GLY	0	-0.001	0.016	25.165	0.196	0.196	0.000	0.000	0.000	0.000
101	A	915	LEU	0	-0.026	-0.010	23.122	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	916	VAL	0	-0.024	0.000	18.139	-0.530	-0.530	0.000	0.000	0.000	0.000
103	A	917	THR	0	0.026	-0.002	20.956	0.358	0.358	0.000	0.000	0.000	0.000
104	A	918	TYR	0	0.033	0.000	20.113	-0.767	-0.767	0.000	0.000	0.000	0.000
105	A	919	MET	0	0.003	0.017	11.718	0.106	0.106	0.000	0.000	0.000	0.000
106	A	920	ALA	0	0.080	0.037	15.537	-0.923	-0.923	0.000	0.000	0.000	0.000
107	A	921	LEU	0	-0.004	0.014	16.622	-0.339	-0.339	0.000	0.000	0.000	0.000
108	A	922	GLY	0	0.023	0.009	17.418	0.037	0.037	0.000	0.000	0.000	0.000
109	A	923	LEU	0	-0.044	-0.016	10.047	-0.428	-0.428	0.000	0.000	0.000	0.000
110	A	924	ALA	0	0.035	0.020	14.068	-0.596	-0.596	0.000	0.000	0.000	0.000
111	A	925	LEU	0	0.026	0.015	16.337	0.070	0.070	0.000	0.000	0.000	0.000
112	A	926	ARG	1	0.879	0.933	8.473	27.791	27.791	0.000	0.000	0.000	0.000
113	A	927	TYR	0	-0.005	-0.004	8.647	-1.118	-1.118	0.000	0.000	0.000	0.000
114	A	928	VAL	0	0.033	0.030	14.025	0.158	0.158	0.000	0.000	0.000	0.000
115	A	929	LEU	0	-0.003	0.005	17.185	0.378	0.378	0.000	0.000	0.000	0.000
116	A	930	GLU	-1	-0.873	-0.940	11.072	-24.982	-24.982	0.000	0.000	0.000	0.000
117	A	931	ALA	0	-0.039	0.002	15.142	-0.235	-0.235	0.000	0.000	0.000	0.000
118	A	932	LEU	0	0.016	0.016	16.691	0.495	0.495	0.000	0.000	0.000	0.000
119	A	933	ARG	1	0.956	0.983	16.387	17.068	17.068	0.000	0.000	0.000	0.000
120	A	934	LYS	1	0.843	0.931	12.844	20.629	20.629	0.000	0.000	0.000	0.000
121	A	935	PRO	0	0.034	0.008	18.375	0.573	0.573	0.000	0.000	0.000	0.000
122	A	936	PHE	0	0.062	0.044	21.509	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	937	GLY	0	0.019	0.015	24.864	0.105	0.105	0.000	0.000	0.000	0.000
124	A	938	SER	0	-0.046	-0.035	19.829	-0.276	-0.276	0.000	0.000	0.000	0.000
125	A	939	LYS	1	0.887	0.934	17.715	15.278	15.278	0.000	0.000	0.000	0.000
126	A	940	MET	0	0.005	0.007	14.290	0.011	0.011	0.000	0.000	0.000	0.000
127	A	941	TYR	0	0.004	0.025	18.557	0.023	0.023	0.000	0.000	0.000	0.000
128	A	942	TYR	0	0.027	0.000	21.400	0.277	0.277	0.000	0.000	0.000	0.000
129	A	943	PHE	0	-0.003	0.003	16.946	0.188	0.188	0.000	0.000	0.000	0.000
130	A	944	GLY	0	0.034	0.001	20.014	0.033	0.033	0.000	0.000	0.000	0.000
131	A	945	ILE	0	-0.015	-0.015	20.723	0.295	0.295	0.000	0.000	0.000	0.000
132	A	946	ALA	0	-0.014	-0.007	23.756	0.371	0.371	0.000	0.000	0.000	0.000
133	A	947	ALA	0	0.003	0.003	20.828	0.229	0.229	0.000	0.000	0.000	0.000
134	A	948	LEU	0	-0.023	-0.022	22.802	0.284	0.284	0.000	0.000	0.000	0.000
135	A	949	ASP	-1	-0.816	-0.897	24.466	-9.723	-9.723	0.000	0.000	0.000	0.000
136	A	950	ARG	1	0.821	0.913	25.424	11.457	11.457	0.000	0.000	0.000	0.000
137	A	951	PHE	0	0.014	0.015	21.948	0.172	0.172	0.000	0.000	0.000	0.000
138	A	952	LYS	1	0.852	0.921	27.085	9.832	9.832	0.000	0.000	0.000	0.000
139	A	953	ASN	0	-0.023	-0.035	29.135	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	954	ARG	1	0.903	0.946	26.708	11.216	11.216	0.000	0.000	0.000	0.000
141	A	955	LEU	0	-0.028	0.000	25.357	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	956	LYS	1	0.858	0.921	28.149	8.766	8.766	0.000	0.000	0.000	0.000
143	A	957	ASP	-1	-0.906	-0.945	28.585	-9.853	-9.853	0.000	0.000	0.000	0.000
144	A	958	TYR	0	-0.066	-0.038	24.473	-0.390	-0.390	0.000	0.000	0.000	0.000
145	A	959	PRO	0	0.069	0.042	26.371	-0.342	-0.342	0.000	0.000	0.000	0.000
146	A	960	GLN	0	-0.019	-0.028	24.903	-0.443	-0.443	0.000	0.000	0.000	0.000
147	A	961	TYR	0	-0.011	-0.022	19.109	0.035	0.035	0.000	0.000	0.000	0.000
148	A	962	CYS	0	-0.020	0.018	23.569	-0.190	-0.190	0.000	0.000	0.000	0.000
149	A	963	GLN	0	0.027	0.016	26.519	0.370	0.370	0.000	0.000	0.000	0.000
150	A	964	HIS	0	-0.045	-0.030	21.105	-0.228	-0.228	0.000	0.000	0.000	0.000
151	A	965	LEU	0	-0.008	0.000	21.736	-0.326	-0.326	0.000	0.000	0.000	0.000
152	A	966	ALA	0	0.035	0.019	24.032	0.004	0.004	0.000	0.000	0.000	0.000
153	A	967	SER	0	-0.111	-0.054	23.689	0.029	0.029	0.000	0.000	0.000	0.000
154	A	968	ILE	0	-0.053	-0.015	21.397	-0.397	-0.397	0.000	0.000	0.000	0.000
155	A	969	SER	0	0.012	-0.004	24.107	0.282	0.282	0.000	0.000	0.000	0.000
156	A	970	HIS	0	-0.018	-0.004	22.037	0.688	0.688	0.000	0.000	0.000	0.000
157	A	971	PHE	0	-0.011	0.003	26.836	0.078	0.078	0.000	0.000	0.000	0.000
158	A	972	MET	0	0.025	0.005	27.887	0.260	0.260	0.000	0.000	0.000	0.000
159	A	973	GLN	0	-0.041	-0.017	29.147	0.045	0.045	0.000	0.000	0.000	0.000
160	A	974	PHE	0	-0.006	0.001	23.929	-0.200	-0.200	0.000	0.000	0.000	0.000
161	A	975	PRO	0	0.013	0.011	29.247	0.338	0.338	0.000	0.000	0.000	0.000
162	A	976	HIS	0	0.003	0.004	32.202	-0.213	-0.213	0.000	0.000	0.000	0.000
163	A	977	HIS	0	0.036	0.008	31.963	0.080	0.080	0.000	0.000	0.000	0.000
164	A	978	LEU	0	-0.021	-0.016	27.699	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	979	GLN	0	-0.023	-0.015	30.399	-0.144	-0.144	0.000	0.000	0.000	0.000
166	A	980	GLU	-1	-0.846	-0.920	32.045	-8.218	-8.218	0.000	0.000	0.000	0.000
167	A	981	TYR	0	-0.083	-0.103	30.864	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	982	ILE	0	-0.030	0.000	26.532	-0.214	-0.214	0.000	0.000	0.000	0.000
169	A	983	GLU	-1	-0.891	-0.956	30.031	-9.120	-9.120	0.000	0.000	0.000	0.000
170	A	984	TYR	0	-0.050	-0.041	32.876	0.256	0.256	0.000	0.000	0.000	0.000
171	A	985	GLY	0	0.086	0.038	30.689	0.087	0.087	0.000	0.000	0.000	0.000
172	A	986	GLN	0	-0.038	-0.035	29.399	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	987	GLN	0	-0.080	-0.034	31.318	0.200	0.200	0.000	0.000	0.000	0.000
174	A	988	SER	0	-0.029	-0.009	32.910	0.149	0.149	0.000	0.000	0.000	0.000
175	A	989	ARG	1	0.887	0.953	33.875	8.090	8.090	0.000	0.000	0.000	0.000
176	A	990	ASP	-1	-0.774	-0.878	34.895	-8.760	-8.760	0.000	0.000	0.000	0.000
177	A	991	PRO	0	0.010	0.003	34.839	0.146	0.146	0.000	0.000	0.000	0.000
178	A	992	PRO	0	-0.032	-0.024	37.502	0.122	0.122	0.000	0.000	0.000	0.000
179	A	993	VAL	0	-0.027	-0.010	39.817	0.228	0.228	0.000	0.000	0.000	0.000
180	A	994	LYS	0	0.029	0.058	36.348	-0.331	-0.331	0.000	0.000	0.000	0.000

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