FMO DATABASE

FMODB ID: 7283K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1812405.475865
FMO2-HF: Nuclear repulsion	1734134.158349
FMO2-HF: Total energy	-78271.317516
FMO2-MP2: Total energy	-78498.313831

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.
-4.931	-1.433	0.154	-1.457	-2.194	-0.007

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 : -0.018 / q_NPA : -0.029

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	-0.035	-0.015	3.016	-3.347	-0.422	0.147	-1.374	-1.697	-0.007
4	B	353	ASP	-1	-0.881	-0.925	4.808	-0.190	-0.064	-0.001	-0.010	-0.114	0.000
5	B	354	GLN	0	0.020	-0.010	7.032	0.169	0.169	0.000	0.000	0.000	0.000
6	B	355	PHE	0	-0.004	-0.016	9.323	0.155	0.155	0.000	0.000	0.000	0.000
7	B	356	GLY	0	0.008	0.019	5.943	0.318	0.318	0.000	0.000	0.000	0.000
8	B	357	MET	0	0.036	-0.004	5.362	-0.600	-0.476	-0.001	-0.014	-0.109	0.000
9	B	358	ILE	0	0.028	0.012	3.677	-0.793	-0.470	0.009	-0.059	-0.274	0.000
10	B	359	GLY	0	0.067	0.030	7.456	-0.351	-0.351	0.000	0.000	0.000	0.000
11	B	360	LEU	0	0.018	0.032	9.796	-0.113	-0.113	0.000	0.000	0.000	0.000
12	B	361	LEU	0	-0.015	-0.004	8.313	-0.172	-0.172	0.000	0.000	0.000	0.000
13	B	362	THR	0	-0.066	-0.049	11.101	-0.161	-0.161	0.000	0.000	0.000	0.000
14	B	363	PHE	0	0.044	0.019	13.477	-0.082	-0.082	0.000	0.000	0.000	0.000
15	B	364	ILE	0	-0.021	0.000	14.097	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	365	ARG	1	0.931	0.959	12.739	-0.208	-0.208	0.000	0.000	0.000	0.000
17	B	366	ALA	0	0.021	0.010	17.454	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	367	ALA	0	-0.022	-0.006	19.231	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	368	GLU	-1	-0.960	-0.970	20.418	0.153	0.153	0.000	0.000	0.000	0.000
20	B	369	THR	0	-0.131	-0.052	21.515	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	370	ASP	-1	-0.881	-0.958	23.449	0.036	0.036	0.000	0.000	0.000	0.000
22	B	371	PRO	0	0.017	0.004	24.625	0.017	0.017	0.000	0.000	0.000	0.000
23	B	372	GLY	0	-0.043	-0.026	27.243	0.008	0.008	0.000	0.000	0.000	0.000
24	B	373	MET	0	-0.045	-0.018	20.430	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	374	VAL	0	0.040	0.028	22.073	0.025	0.025	0.000	0.000	0.000	0.000
26	B	375	HIS	0	-0.025	-0.016	23.107	0.025	0.025	0.000	0.000	0.000	0.000
27	B	376	LEU	0	-0.040	-0.022	19.402	0.012	0.012	0.000	0.000	0.000	0.000
28	B	377	ALA	0	-0.031	-0.006	18.043	0.044	0.044	0.000	0.000	0.000	0.000
29	B	378	LEU	0	-0.006	-0.005	18.467	0.034	0.034	0.000	0.000	0.000	0.000
30	B	379	GLY	0	0.001	0.020	20.885	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	380	SER	0	-0.011	-0.017	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	381	ASP	-1	-0.803	-0.897	27.609	0.153	0.153	0.000	0.000	0.000	0.000
33	B	382	LEU	0	0.010	0.000	29.715	-0.012	-0.012	0.000	0.000	0.000	0.000
34	B	383	THR	0	-0.085	-0.063	32.202	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	384	THR	0	-0.065	-0.024	32.983	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	385	LEU	0	-0.036	-0.008	33.666	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	386	GLY	0	0.034	0.017	36.985	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	387	LEU	0	-0.062	-0.026	37.250	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	388	ASN	0	0.035	0.007	39.608	0.006	0.006	0.000	0.000	0.000	0.000
40	B	389	LEU	0	0.009	-0.001	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	390	ASN	0	-0.019	0.004	36.724	0.007	0.007	0.000	0.000	0.000	0.000
42	B	391	SER	0	-0.010	-0.014	40.014	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	392	PRO	0	-0.035	-0.004	43.192	0.003	0.003	0.000	0.000	0.000	0.000
44	B	393	GLU	-1	-0.943	-0.960	45.382	0.071	0.071	0.000	0.000	0.000	0.000
45	B	394	ASN	0	-0.026	-0.024	45.148	0.006	0.006	0.000	0.000	0.000	0.000
46	B	395	LEU	0	0.082	0.023	40.750	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	396	TYR	0	-0.005	-0.012	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	397	PRO	0	-0.015	0.002	45.859	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	398	LYS	1	0.962	0.984	48.016	-0.066	-0.066	0.000	0.000	0.000	0.000
50	B	399	PHE	0	0.018	0.015	41.098	0.000	0.000	0.000	0.000	0.000	0.000
51	B	400	ALA	0	0.032	0.013	46.090	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	401	SER	0	-0.015	-0.017	44.812	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	402	PRO	0	0.008	-0.012	39.759	0.002	0.002	0.000	0.000	0.000	0.000
54	B	403	TRP	0	0.050	0.018	38.481	0.004	0.004	0.000	0.000	0.000	0.000
55	B	404	ALA	0	-0.063	-0.004	41.263	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	405	SER	0	0.011	0.007	41.327	0.004	0.004	0.000	0.000	0.000	0.000
57	B	406	SER	0	-0.021	-0.020	42.327	0.000	0.000	0.000	0.000	0.000	0.000
58	B	407	PRO	0	-0.004	0.003	44.802	0.000	0.000	0.000	0.000	0.000	0.000
59	B	408	CYS	0	-0.026	0.001	46.814	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	409	ARG	1	0.836	0.898	50.285	-0.044	-0.044	0.000	0.000	0.000	0.000
61	B	410	PRO	0	0.009	-0.017	53.345	0.000	0.000	0.000	0.000	0.000	0.000
62	B	411	GLN	0	-0.062	-0.030	56.556	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	412	ASP	-1	-0.771	-0.856	53.137	0.046	0.046	0.000	0.000	0.000	0.000
64	B	413	ILE	0	-0.057	-0.017	52.519	0.001	0.001	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.892	-0.937	56.252	0.041	0.041	0.000	0.000	0.000	0.000
66	B	415	PHE	0	-0.059	-0.034	59.064	0.001	0.001	0.000	0.000	0.000	0.000
67	B	416	HIS	0	-0.003	0.001	60.746	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.044	-0.019	63.807	0.000	0.000	0.000	0.000	0.000	0.000
69	B	418	PRO	0	0.028	0.009	66.623	0.000	0.000	0.000	0.000	0.000	0.000
70	B	419	SER	0	0.014	0.000	70.292	0.000	0.000	0.000	0.000	0.000	0.000
71	B	420	GLU	-1	-0.904	-0.963	72.359	0.029	0.029	0.000	0.000	0.000	0.000
72	B	421	TYR	0	-0.019	-0.013	68.609	0.000	0.000	0.000	0.000	0.000	0.000
73	B	422	LEU	0	-0.051	0.000	69.612	0.000	0.000	0.000	0.000	0.000	0.000
74	B	423	THR	0	0.070	0.027	71.176	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	424	ASN	0	0.014	-0.001	68.588	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	425	ILE	0	-0.019	-0.012	72.210	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	426	HIS	0	0.021	0.012	74.021	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	427	ILE	0	-0.055	-0.029	75.668	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	428	ARG	1	0.926	0.962	69.968	-0.025	-0.025	0.000	0.000	0.000	0.000
80	B	429	ASP	-1	-0.874	-0.929	75.153	0.019	0.019	0.000	0.000	0.000	0.000
81	B	430	LYS	1	0.883	0.930	78.213	-0.019	-0.019	0.000	0.000	0.000	0.000
82	B	431	LEU	0	0.000	0.022	71.664	0.000	0.000	0.000	0.000	0.000	0.000
83	B	432	ALA	0	-0.031	-0.015	74.794	0.000	0.000	0.000	0.000	0.000	0.000
84	B	433	ALA	0	0.036	0.016	72.224	0.001	0.001	0.000	0.000	0.000	0.000
85	B	434	ILE	0	0.052	0.017	66.235	0.000	0.000	0.000	0.000	0.000	0.000
86	B	435	LYS	1	0.901	0.958	69.291	-0.018	-0.018	0.000	0.000	0.000	0.000
87	B	436	LEU	0	0.077	0.025	64.279	0.000	0.000	0.000	0.000	0.000	0.000
88	B	437	GLY	0	0.041	0.033	68.253	0.000	0.000	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.842	0.923	71.031	-0.021	-0.021	0.000	0.000	0.000	0.000
90	B	439	TYR	0	0.032	0.018	67.446	0.000	0.000	0.000	0.000	0.000	0.000
91	B	440	GLY	0	0.048	0.014	70.170	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	441	GLU	-1	-0.850	-0.955	66.526	0.026	0.026	0.000	0.000	0.000	0.000
93	B	442	ASP	-1	-0.875	-0.914	65.084	0.033	0.033	0.000	0.000	0.000	0.000
94	B	443	LEU	0	0.026	0.009	64.161	0.001	0.001	0.000	0.000	0.000	0.000
95	B	444	LEU	0	-0.032	-0.014	63.810	0.001	0.001	0.000	0.000	0.000	0.000
96	B	445	PHE	0	0.057	0.022	60.430	0.001	0.001	0.000	0.000	0.000	0.000
97	B	446	TYR	0	-0.016	-0.006	59.469	0.002	0.002	0.000	0.000	0.000	0.000
98	B	447	LEU	0	-0.024	-0.027	59.107	0.001	0.001	0.000	0.000	0.000	0.000
99	B	448	TYR	0	-0.042	-0.002	53.854	0.000	0.000	0.000	0.000	0.000	0.000
100	B	449	TYR	0	-0.013	-0.028	54.003	0.001	0.001	0.000	0.000	0.000	0.000
101	B	450	MET	0	-0.008	0.003	54.046	0.003	0.003	0.000	0.000	0.000	0.000
102	B	451	ASN	0	-0.040	-0.021	54.496	0.001	0.001	0.000	0.000	0.000	0.000
103	B	452	GLY	0	0.061	0.029	51.380	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	453	GLY	0	-0.018	-0.006	49.806	0.001	0.001	0.000	0.000	0.000	0.000
105	B	454	ASP	-1	-0.867	-0.925	50.583	0.034	0.034	0.000	0.000	0.000	0.000
106	B	455	VAL	0	0.017	-0.006	54.015	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.048	-0.027	56.863	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	457	GLN	0	0.056	0.042	52.182	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	458	LEU	0	0.014	-0.003	54.241	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	459	LEU	0	-0.024	-0.013	57.713	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	460	ALA	0	-0.009	0.002	60.053	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	461	ALA	0	0.022	0.009	57.987	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	462	VAL	0	-0.018	-0.005	60.119	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	463	GLU	-1	-0.893	-0.969	62.684	0.020	0.020	0.000	0.000	0.000	0.000
115	B	464	LEU	0	-0.003	-0.001	60.780	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	465	PHE	0	-0.009	-0.003	61.618	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	466	ASN	0	-0.003	-0.012	64.010	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	467	ARG	1	0.764	0.921	66.980	-0.023	-0.023	0.000	0.000	0.000	0.000
119	B	468	ASP	-1	-0.897	-0.944	67.077	0.018	0.018	0.000	0.000	0.000	0.000
120	B	469	TRP	0	-0.054	-0.015	62.290	0.001	0.001	0.000	0.000	0.000	0.000
121	B	470	ARG	1	0.863	0.915	60.340	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	471	TYR	0	0.045	0.020	52.084	0.001	0.001	0.000	0.000	0.000	0.000
123	B	472	HIS	0	0.028	0.030	52.499	0.000	0.000	0.000	0.000	0.000	0.000
124	B	473	LYS	1	0.955	0.963	50.328	-0.022	-0.022	0.000	0.000	0.000	0.000
125	B	474	GLU	-1	-0.976	-0.981	47.775	0.036	0.036	0.000	0.000	0.000	0.000
126	B	475	GLU	-1	-0.945	-0.989	49.192	0.038	0.038	0.000	0.000	0.000	0.000
127	B	476	ARG	1	0.925	0.980	46.648	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	477	VAL	0	-0.028	-0.009	51.608	0.001	0.001	0.000	0.000	0.000	0.000
129	B	478	TRP	0	0.007	0.004	55.214	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	479	ILE	0	0.013	-0.011	57.067	0.000	0.000	0.000	0.000	0.000	0.000
131	B	480	THR	0	0.012	0.006	60.928	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	481	ARG	1	0.944	0.974	64.667	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	482	ALA	0	0.011	0.009	67.587	0.000	0.000	0.000	0.000	0.000	0.000
134	B	483	PRO	0	0.009	-0.007	69.282	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	484	GLY	0	0.003	-0.001	73.103	0.000	0.000	0.000	0.000	0.000	0.000
136	B	485	MET	0	-0.069	-0.023	69.407	0.000	0.000	0.000	0.000	0.000	0.000
137	B	486	GLU	-1	-0.888	-0.949	70.523	0.015	0.015	0.000	0.000	0.000	0.000
138	B	487	PRO	0	-0.098	-0.037	66.484	0.000	0.000	0.000	0.000	0.000	0.000
139	B	488	THR	0	-0.015	-0.008	66.462	0.000	0.000	0.000	0.000	0.000	0.000
140	B	489	MET	0	-0.039	-0.024	64.838	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	490	LYS	1	0.965	0.978	65.769	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	491	THR	0	-0.021	-0.006	62.868	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	492	ASN	0	0.005	-0.018	64.054	0.000	0.000	0.000	0.000	0.000	0.000
144	B	493	THR	0	0.035	0.025	58.684	0.000	0.000	0.000	0.000	0.000	0.000
145	B	494	TYR	0	0.016	0.013	58.925	0.001	0.001	0.000	0.000	0.000	0.000
146	B	495	GLU	-1	-0.838	-0.913	60.879	0.016	0.016	0.000	0.000	0.000	0.000
147	B	496	ARG	1	0.970	0.990	60.638	-0.020	-0.020	0.000	0.000	0.000	0.000
148	B	497	GLY	0	0.021	0.003	62.692	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	498	THR	0	0.017	0.009	63.344	0.001	0.001	0.000	0.000	0.000	0.000
150	B	499	TYR	0	-0.039	-0.009	62.284	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	500	TYR	0	-0.007	-0.025	64.076	0.001	0.001	0.000	0.000	0.000	0.000
152	B	501	PHE	0	0.024	0.025	57.424	0.000	0.000	0.000	0.000	0.000	0.000
153	B	502	PHE	0	-0.002	-0.009	59.206	0.000	0.000	0.000	0.000	0.000	0.000
154	B	503	ASP	-1	-0.840	-0.902	56.844	0.042	0.042	0.000	0.000	0.000	0.000
155	B	504	CYS	0	0.023	0.002	54.085	0.000	0.000	0.000	0.000	0.000	0.000
156	B	505	LEU	0	-0.033	-0.012	51.733	0.001	0.001	0.000	0.000	0.000	0.000
157	B	506	ASN	0	-0.115	-0.072	55.679	0.001	0.001	0.000	0.000	0.000	0.000
158	B	507	TRP	0	-0.073	-0.022	58.431	0.000	0.000	0.000	0.000	0.000	0.000
159	B	508	ARG	1	0.969	0.974	60.852	-0.036	-0.036	0.000	0.000	0.000	0.000
160	B	509	LYS	1	0.930	0.980	62.150	-0.025	-0.025	0.000	0.000	0.000	0.000
161	B	510	VAL	0	-0.035	-0.007	61.024	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	511	ALA	0	0.003	-0.002	63.031	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	512	LYS	1	0.939	0.970	54.767	-0.034	-0.034	0.000	0.000	0.000	0.000
164	B	513	GLU	-1	-0.958	-0.964	61.181	0.023	0.023	0.000	0.000	0.000	0.000
165	B	514	PHE	0	0.001	-0.004	56.202	0.001	0.001	0.000	0.000	0.000	0.000
166	B	515	HIS	0	-0.008	-0.024	56.035	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	516	LEU	0	-0.009	0.007	57.005	0.001	0.001	0.000	0.000	0.000	0.000
168	B	517	GLU	-1	-0.815	-0.921	54.231	0.019	0.019	0.000	0.000	0.000	0.000
169	B	518	TYR	0	-0.050	-0.042	57.157	0.001	0.001	0.000	0.000	0.000	0.000
170	B	519	ASP	-1	-0.878	-0.925	53.811	0.016	0.016	0.000	0.000	0.000	0.000
171	B	520	LYS	1	0.814	0.906	50.210	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	521	LEU	0	-0.041	-0.015	53.994	0.002	0.002	0.000	0.000	0.000	0.000
173	B	522	GLU	-1	-0.955	-0.972	54.759	0.026	0.026	0.000	0.000	0.000	0.000
174	B	523	GLU	-1	-0.947	-0.970	56.752	0.017	0.017	0.000	0.000	0.000	0.000
175	B	524	ARG	1	0.873	0.939	59.038	-0.016	-0.016	0.000	0.000	0.000	0.000
176	B	525	PRO	0	0.040	0.023	57.426	0.000	0.000	0.000	0.000	0.000	0.000
177	B	526	HIS	0	0.005	0.007	55.635	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	527	LEU	0	-0.017	-0.014	56.399	0.002	0.002	0.000	0.000	0.000	0.000
179	B	528	PRO	0	0.014	0.002	53.216	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	529	SER	0	-0.001	0.000	55.010	0.000	0.000	0.000	0.000	0.000	0.000
181	B	530	THR	0	-0.033	-0.017	50.494	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	531	PHE	0	0.022	0.015	51.911	0.001	0.001	0.000	0.000	0.000	0.000
183	B	532	ASN	0	-0.029	-0.034	50.681	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	533	TYR	0	0.049	0.041	46.097	0.001	0.001	0.000	0.000	0.000	0.000
185	B	534	ASN	0	0.033	0.003	46.066	0.003	0.003	0.000	0.000	0.000	0.000
186	B	535	PRO	0	0.066	0.043	45.312	0.000	0.000	0.000	0.000	0.000	0.000
187	B	536	ALA	0	0.010	-0.004	42.845	0.003	0.003	0.000	0.000	0.000	0.000
188	B	537	GLN	0	-0.022	-0.005	41.641	0.002	0.002	0.000	0.000	0.000	0.000
189	B	538	GLN	0	-0.102	-0.061	39.895	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	539	ALA	0	-0.014	0.009	38.676	0.002	0.002	0.000	0.000	0.000	0.000
191	B	540	PHE	0	-0.006	0.011	33.670	0.008	0.008	0.000	0.000	0.000	0.000

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