FMO DATABASE

FMODB ID: 6NJLZ

Calculation Name: 4C0D-B-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4C0D

Chain ID: B

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2023-09-20

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1819332.008997
FMO2-HF: Nuclear repulsion	1741059.296405
FMO2-HF: Total energy	-78272.712592
FMO2-MP2: Total energy	-78499.792478

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(B:350:MET)

Summations of interaction energy for fragment #1(B:350:MET)

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.
-6.578	-2.047	0.355	-1.902	-2.984	-0.006

Interaction energy analysis for fragmet #1(B:350:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.006

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	B	352	THR	0	-0.041	-0.030	2.935	-3.394	0.097	0.249	-1.716	-2.024	-0.006
4	B	353	ASP	-1	-0.859	-0.911	4.684	-1.128	-0.999	-0.001	-0.012	-0.116	0.000
5	B	354	GLN	0	0.012	-0.012	6.890	0.420	0.420	0.000	0.000	0.000	0.000
6	B	355	PHE	0	0.016	-0.004	9.068	0.157	0.157	0.000	0.000	0.000	0.000
7	B	356	GLY	0	0.027	0.020	5.367	0.161	0.211	-0.001	-0.008	-0.041	0.000
8	B	357	MET	0	0.010	-0.012	4.667	-0.804	-0.544	0.004	-0.049	-0.215	0.000
9	B	358	ILE	0	0.025	0.017	2.991	-1.178	-0.577	0.104	-0.117	-0.588	0.000
10	B	359	GLY	0	0.057	0.048	6.873	-0.418	-0.418	0.000	0.000	0.000	0.000
11	B	360	LEU	0	0.007	0.023	9.192	-0.107	-0.107	0.000	0.000	0.000	0.000
12	B	361	LEU	0	-0.019	-0.010	7.964	-0.177	-0.177	0.000	0.000	0.000	0.000
13	B	362	THR	0	-0.061	-0.055	10.633	-0.150	-0.150	0.000	0.000	0.000	0.000
14	B	363	PHE	0	0.027	0.010	12.938	-0.073	-0.073	0.000	0.000	0.000	0.000
15	B	364	ILE	0	0.011	0.007	13.385	-0.031	-0.031	0.000	0.000	0.000	0.000
16	B	365	ARG	1	0.941	0.968	12.413	-0.172	-0.172	0.000	0.000	0.000	0.000
17	B	366	ALA	0	0.002	0.011	17.017	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	367	ALA	0	-0.021	-0.010	18.865	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	368	GLU	-1	-0.949	-0.970	19.955	0.126	0.126	0.000	0.000	0.000	0.000
20	B	369	THR	0	-0.120	-0.057	20.784	-0.019	-0.019	0.000	0.000	0.000	0.000
21	B	370	ASP	-1	-0.882	-0.950	23.074	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	371	PRO	0	0.016	0.008	24.252	0.010	0.010	0.000	0.000	0.000	0.000
23	B	372	GLY	0	-0.020	-0.005	26.705	0.005	0.005	0.000	0.000	0.000	0.000
24	B	373	MET	0	-0.052	-0.039	19.507	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	374	VAL	0	0.054	0.029	21.580	0.018	0.018	0.000	0.000	0.000	0.000
26	B	375	HIS	0	-0.011	-0.008	22.099	0.031	0.031	0.000	0.000	0.000	0.000
27	B	376	LEU	0	-0.049	-0.022	18.845	0.004	0.004	0.000	0.000	0.000	0.000
28	B	377	ALA	0	-0.066	-0.028	16.924	0.032	0.032	0.000	0.000	0.000	0.000
29	B	378	LEU	0	-0.012	-0.005	18.055	0.037	0.037	0.000	0.000	0.000	0.000
30	B	379	GLY	0	-0.026	0.007	20.650	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	380	SER	0	0.015	-0.007	23.858	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	381	ASP	-1	-0.817	-0.889	27.332	0.102	0.102	0.000	0.000	0.000	0.000
33	B	382	LEU	0	0.016	0.005	29.187	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	383	THR	0	-0.086	-0.066	31.731	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	384	THR	0	-0.060	-0.032	32.455	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	385	LEU	0	0.002	0.012	33.181	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	386	GLY	0	0.042	0.023	36.595	0.000	0.000	0.000	0.000	0.000	0.000
38	B	387	LEU	0	-0.059	-0.042	36.800	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	388	ASN	0	0.017	0.003	38.669	0.007	0.007	0.000	0.000	0.000	0.000
40	B	389	LEU	0	0.004	-0.003	33.555	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	390	ASN	0	-0.030	-0.001	35.932	0.006	0.006	0.000	0.000	0.000	0.000
42	B	391	SER	0	-0.003	-0.010	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	392	PRO	0	-0.027	-0.009	42.286	0.002	0.002	0.000	0.000	0.000	0.000
44	B	393	GLU	-1	-0.834	-0.897	44.717	0.039	0.039	0.000	0.000	0.000	0.000
45	B	394	ASN	0	-0.008	-0.006	44.500	0.004	0.004	0.000	0.000	0.000	0.000
46	B	395	LEU	0	0.090	0.042	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	396	TYR	0	0.025	0.009	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	397	PRO	0	-0.055	-0.027	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	398	LYS	1	0.823	0.895	47.059	-0.040	-0.040	0.000	0.000	0.000	0.000
50	B	399	PHE	0	0.013	0.020	40.008	0.001	0.001	0.000	0.000	0.000	0.000
51	B	400	ALA	0	0.068	0.025	45.299	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	401	SER	0	-0.022	-0.022	44.052	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	402	PRO	0	-0.004	-0.017	38.850	0.002	0.002	0.000	0.000	0.000	0.000
54	B	403	TRP	0	0.024	0.014	37.724	0.002	0.002	0.000	0.000	0.000	0.000
55	B	404	ALA	0	-0.055	-0.006	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	405	SER	0	0.032	0.015	40.817	0.002	0.002	0.000	0.000	0.000	0.000
57	B	406	SER	0	-0.038	-0.020	41.877	0.001	0.001	0.000	0.000	0.000	0.000
58	B	407	PRO	0	-0.013	0.000	44.398	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	408	CYS	0	-0.072	-0.024	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	409	ARG	1	0.812	0.871	49.694	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	410	PRO	0	-0.023	-0.032	52.592	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	411	GLN	0	-0.056	-0.024	55.978	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	412	ASP	-1	-0.776	-0.850	52.115	0.022	0.022	0.000	0.000	0.000	0.000
64	B	413	ILE	0	-0.015	-0.014	51.891	0.000	0.000	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.896	-0.934	55.790	0.016	0.016	0.000	0.000	0.000	0.000
66	B	415	PHE	0	-0.060	-0.035	58.688	0.000	0.000	0.000	0.000	0.000	0.000
67	B	416	HIS	0	0.000	0.002	60.211	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.038	-0.019	63.302	0.000	0.000	0.000	0.000	0.000	0.000
69	B	418	PRO	0	0.002	0.002	66.066	0.000	0.000	0.000	0.000	0.000	0.000
70	B	419	SER	0	0.007	-0.028	69.736	0.000	0.000	0.000	0.000	0.000	0.000
71	B	420	GLU	-1	-0.888	-0.927	71.894	0.012	0.012	0.000	0.000	0.000	0.000
72	B	421	TYR	0	0.004	-0.008	67.911	0.000	0.000	0.000	0.000	0.000	0.000
73	B	422	LEU	0	-0.021	0.023	68.920	0.000	0.000	0.000	0.000	0.000	0.000
74	B	423	THR	0	0.024	-0.012	70.387	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	424	ASN	0	-0.009	0.002	69.165	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	425	ILE	0	0.003	0.001	71.533	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	426	HIS	0	0.046	0.021	73.431	0.000	0.000	0.000	0.000	0.000	0.000
78	B	427	ILE	0	-0.021	-0.014	75.216	0.000	0.000	0.000	0.000	0.000	0.000
79	B	428	ARG	1	0.898	0.949	69.634	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	429	ASP	-1	-0.886	-0.936	74.755	0.006	0.006	0.000	0.000	0.000	0.000
81	B	430	LYS	1	0.870	0.918	77.129	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	431	LEU	0	0.007	0.023	70.769	0.000	0.000	0.000	0.000	0.000	0.000
83	B	432	ALA	0	-0.030	-0.016	74.409	0.000	0.000	0.000	0.000	0.000	0.000
84	B	433	ALA	0	0.027	0.015	71.680	0.000	0.000	0.000	0.000	0.000	0.000
85	B	434	ILE	0	0.054	0.030	65.409	0.000	0.000	0.000	0.000	0.000	0.000
86	B	435	LYS	1	0.920	0.953	69.145	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	436	LEU	0	0.071	0.036	63.559	0.000	0.000	0.000	0.000	0.000	0.000
88	B	437	GLY	0	0.026	0.019	67.600	0.000	0.000	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.841	0.921	70.483	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	439	TYR	0	0.028	0.020	66.758	0.000	0.000	0.000	0.000	0.000	0.000
91	B	440	GLY	0	0.064	0.027	69.428	0.000	0.000	0.000	0.000	0.000	0.000
92	B	441	GLU	-1	-0.795	-0.894	65.516	0.017	0.017	0.000	0.000	0.000	0.000
93	B	442	ASP	-1	-0.854	-0.911	64.145	0.020	0.020	0.000	0.000	0.000	0.000
94	B	443	LEU	0	0.037	0.022	63.177	0.001	0.001	0.000	0.000	0.000	0.000
95	B	444	LEU	0	-0.019	-0.005	63.103	0.000	0.000	0.000	0.000	0.000	0.000
96	B	445	PHE	0	0.050	0.014	59.470	0.000	0.000	0.000	0.000	0.000	0.000
97	B	446	TYR	0	0.006	0.001	58.679	0.001	0.001	0.000	0.000	0.000	0.000
98	B	447	LEU	0	-0.010	-0.019	58.414	0.001	0.001	0.000	0.000	0.000	0.000
99	B	448	TYR	0	0.002	0.007	53.170	0.000	0.000	0.000	0.000	0.000	0.000
100	B	449	TYR	0	-0.012	-0.019	53.161	0.000	0.000	0.000	0.000	0.000	0.000
101	B	450	MET	0	-0.023	-0.004	53.463	0.002	0.002	0.000	0.000	0.000	0.000
102	B	451	ASN	0	-0.055	-0.025	54.351	0.001	0.001	0.000	0.000	0.000	0.000
103	B	452	GLY	0	0.027	0.011	50.943	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	453	GLY	0	-0.006	0.003	49.419	0.001	0.001	0.000	0.000	0.000	0.000
105	B	454	ASP	-1	-0.811	-0.901	50.304	0.014	0.014	0.000	0.000	0.000	0.000
106	B	455	VAL	0	-0.002	-0.015	53.599	0.000	0.000	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.025	-0.007	56.580	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	457	GLN	0	0.039	0.035	52.031	0.000	0.000	0.000	0.000	0.000	0.000
109	B	458	LEU	0	0.013	0.001	53.474	0.000	0.000	0.000	0.000	0.000	0.000
110	B	459	LEU	0	-0.028	-0.020	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	460	ALA	0	-0.020	-0.001	59.479	0.000	0.000	0.000	0.000	0.000	0.000
112	B	461	ALA	0	0.028	0.015	57.510	0.000	0.000	0.000	0.000	0.000	0.000
113	B	462	VAL	0	-0.031	-0.014	59.646	0.000	0.000	0.000	0.000	0.000	0.000
114	B	463	GLU	-1	-0.808	-0.899	62.219	0.011	0.011	0.000	0.000	0.000	0.000
115	B	464	LEU	0	-0.003	-0.002	60.223	0.000	0.000	0.000	0.000	0.000	0.000
116	B	465	PHE	0	-0.019	-0.010	61.012	0.000	0.000	0.000	0.000	0.000	0.000
117	B	466	ASN	0	-0.023	-0.018	63.740	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	467	ARG	1	0.691	0.854	66.617	-0.013	-0.013	0.000	0.000	0.000	0.000
119	B	468	ASP	-1	-0.835	-0.903	66.380	0.012	0.012	0.000	0.000	0.000	0.000
120	B	469	TRP	0	-0.052	0.001	61.564	0.001	0.001	0.000	0.000	0.000	0.000
121	B	470	ARG	1	0.821	0.894	59.750	-0.014	-0.014	0.000	0.000	0.000	0.000
122	B	471	TYR	0	-0.020	-0.011	51.506	0.001	0.001	0.000	0.000	0.000	0.000
123	B	472	HIS	0	0.038	0.023	52.079	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	473	LYS	1	0.832	0.897	50.110	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	474	GLU	-1	-0.910	-0.959	47.569	0.029	0.029	0.000	0.000	0.000	0.000
126	B	475	GLU	-1	-0.819	-0.919	48.549	0.030	0.030	0.000	0.000	0.000	0.000
127	B	476	ARG	1	0.936	0.985	46.167	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	477	VAL	0	0.010	0.018	50.961	0.000	0.000	0.000	0.000	0.000	0.000
129	B	478	TRP	0	0.015	0.012	54.583	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	479	ILE	0	0.014	-0.009	56.537	0.001	0.001	0.000	0.000	0.000	0.000
131	B	480	THR	0	0.001	-0.019	60.462	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	481	ARG	1	0.834	0.915	64.223	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	482	ALA	0	0.020	0.017	66.862	0.000	0.000	0.000	0.000	0.000	0.000
134	B	483	PRO	0	0.004	-0.010	68.394	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	484	GLY	0	0.005	-0.007	72.266	0.000	0.000	0.000	0.000	0.000	0.000
136	B	485	MET	0	-0.066	-0.018	68.547	0.000	0.000	0.000	0.000	0.000	0.000
137	B	486	GLU	-1	-0.788	-0.893	68.996	0.013	0.013	0.000	0.000	0.000	0.000
138	B	487	PRO	0	-0.091	-0.021	65.886	0.000	0.000	0.000	0.000	0.000	0.000
139	B	488	THR	0	-0.002	-0.019	66.072	0.000	0.000	0.000	0.000	0.000	0.000
140	B	489	MET	0	-0.037	-0.019	64.323	0.000	0.000	0.000	0.000	0.000	0.000
141	B	490	LYS	1	0.832	0.898	65.531	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	491	THR	0	0.009	0.009	62.413	0.000	0.000	0.000	0.000	0.000	0.000
143	B	492	ASN	0	-0.010	-0.021	63.293	0.000	0.000	0.000	0.000	0.000	0.000
144	B	493	THR	0	0.026	0.023	58.311	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	494	TYR	0	0.045	0.025	58.587	0.001	0.001	0.000	0.000	0.000	0.000
146	B	495	GLU	-1	-0.745	-0.813	60.609	0.014	0.014	0.000	0.000	0.000	0.000
147	B	496	ARG	1	0.856	0.903	60.468	-0.020	-0.020	0.000	0.000	0.000	0.000
148	B	497	GLY	0	0.028	0.020	62.422	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	498	THR	0	-0.010	-0.008	62.932	0.001	0.001	0.000	0.000	0.000	0.000
150	B	499	TYR	0	-0.054	-0.044	62.077	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	500	TYR	0	-0.008	-0.025	63.631	0.000	0.000	0.000	0.000	0.000	0.000
152	B	501	PHE	0	0.031	0.011	56.694	0.000	0.000	0.000	0.000	0.000	0.000
153	B	502	PHE	0	0.008	0.002	58.366	0.000	0.000	0.000	0.000	0.000	0.000
154	B	503	ASP	-1	-0.804	-0.879	56.061	0.031	0.031	0.000	0.000	0.000	0.000
155	B	504	CYS	0	0.002	-0.014	53.513	0.000	0.000	0.000	0.000	0.000	0.000
156	B	505	LEU	0	-0.020	-0.005	51.021	0.000	0.000	0.000	0.000	0.000	0.000
157	B	506	ASN	0	-0.068	-0.050	54.946	0.000	0.000	0.000	0.000	0.000	0.000
158	B	507	TRP	0	-0.079	-0.025	56.845	0.000	0.000	0.000	0.000	0.000	0.000
159	B	508	ARG	1	0.875	0.937	59.943	-0.026	-0.026	0.000	0.000	0.000	0.000
160	B	509	LYS	1	0.853	0.921	61.284	-0.017	-0.017	0.000	0.000	0.000	0.000
161	B	510	VAL	0	-0.044	-0.018	60.645	0.000	0.000	0.000	0.000	0.000	0.000
162	B	511	ALA	0	-0.001	0.000	62.709	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	512	LYS	1	0.825	0.904	54.593	-0.027	-0.027	0.000	0.000	0.000	0.000
164	B	513	GLU	-1	-0.817	-0.871	60.784	0.021	0.021	0.000	0.000	0.000	0.000
165	B	514	PHE	0	-0.025	-0.022	56.042	0.001	0.001	0.000	0.000	0.000	0.000
166	B	515	HIS	0	-0.037	-0.042	55.222	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	516	LEU	0	-0.019	-0.002	56.570	0.001	0.001	0.000	0.000	0.000	0.000
168	B	517	GLU	-1	-0.798	-0.892	53.321	0.020	0.020	0.000	0.000	0.000	0.000
169	B	518	TYR	0	-0.050	-0.046	56.633	0.001	0.001	0.000	0.000	0.000	0.000
170	B	519	ASP	-1	-0.904	-0.943	53.168	0.015	0.015	0.000	0.000	0.000	0.000
171	B	520	LYS	1	0.821	0.910	49.369	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	521	LEU	0	-0.026	-0.003	53.511	0.001	0.001	0.000	0.000	0.000	0.000
173	B	522	GLU	-1	-0.941	-0.965	53.666	0.017	0.017	0.000	0.000	0.000	0.000
174	B	523	GLU	-1	-0.831	-0.913	56.314	0.013	0.013	0.000	0.000	0.000	0.000
175	B	524	ARG	1	0.848	0.911	58.970	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	525	PRO	0	0.013	0.007	57.018	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	526	HIS	0	0.024	0.013	54.988	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	527	LEU	0	-0.012	-0.014	56.277	0.001	0.001	0.000	0.000	0.000	0.000
179	B	528	PRO	0	0.004	-0.001	52.625	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	529	SER	0	0.001	0.006	54.703	0.000	0.000	0.000	0.000	0.000	0.000
181	B	530	THR	0	-0.023	-0.011	50.080	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	531	PHE	0	0.018	0.002	51.733	0.001	0.001	0.000	0.000	0.000	0.000
183	B	532	ASN	0	-0.043	-0.039	50.550	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	533	TYR	0	0.047	0.041	44.929	0.000	0.000	0.000	0.000	0.000	0.000
185	B	534	ASN	0	0.030	0.010	46.306	0.002	0.002	0.000	0.000	0.000	0.000
186	B	535	PRO	0	0.058	0.033	44.843	0.000	0.000	0.000	0.000	0.000	0.000
187	B	536	ALA	0	0.044	0.016	42.240	0.001	0.001	0.000	0.000	0.000	0.000
188	B	537	GLN	0	-0.060	-0.029	40.847	0.001	0.001	0.000	0.000	0.000	0.000
189	B	538	GLN	0	-0.055	-0.037	39.355	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	539	ALA	0	-0.024	0.006	38.192	0.002	0.002	0.000	0.000	0.000	0.000
191	B	540	PHE	0	-0.018	0.005	32.636	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:350:MET)