FMO DATABASE

FMODB ID: 2JZ7R

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	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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1813681.015554
FMO2-HF: Nuclear repulsion	1735408.778357
FMO2-HF: Total energy	-78272.237197
FMO2-MP2: Total energy	-78499.265552

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.
-5.852	-1.427	0.142	-1.968	-2.599	-0.002

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 : 0.013 / q_NPA : 0.004

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	-0.019	-0.006	3.073	-3.284	0.456	0.123	-1.853	-2.010	-0.002
4	B	353	ASP	-1	-0.883	-0.937	4.818	-0.895	-0.791	-0.001	-0.010	-0.093	0.000
5	B	354	GLN	0	-0.005	-0.014	7.088	0.297	0.297	0.000	0.000	0.000	0.000
6	B	355	PHE	0	0.012	-0.010	9.379	0.176	0.176	0.000	0.000	0.000	0.000
7	B	356	GLY	0	0.020	0.023	5.661	0.146	0.182	-0.001	-0.005	-0.029	0.000
8	B	357	MET	0	0.034	-0.002	5.176	-0.591	-0.451	-0.001	-0.018	-0.121	0.000
9	B	358	ILE	0	0.020	0.011	3.541	-0.905	-0.500	0.022	-0.082	-0.346	0.000
10	B	359	GLY	0	0.065	0.037	7.320	-0.371	-0.371	0.000	0.000	0.000	0.000
11	B	360	LEU	0	0.019	0.030	9.593	-0.112	-0.112	0.000	0.000	0.000	0.000
12	B	361	LEU	0	-0.010	-0.007	8.386	-0.152	-0.152	0.000	0.000	0.000	0.000
13	B	362	THR	0	-0.065	-0.055	11.262	-0.151	-0.151	0.000	0.000	0.000	0.000
14	B	363	PHE	0	0.026	0.013	13.379	-0.081	-0.081	0.000	0.000	0.000	0.000
15	B	364	ILE	0	-0.006	0.003	13.607	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	365	ARG	1	0.945	0.967	12.838	-0.236	-0.236	0.000	0.000	0.000	0.000
17	B	366	ALA	0	0.018	0.013	17.343	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	367	ALA	0	-0.028	-0.009	19.101	-0.020	-0.020	0.000	0.000	0.000	0.000
19	B	368	GLU	-1	-0.948	-0.968	20.318	0.141	0.141	0.000	0.000	0.000	0.000
20	B	369	THR	0	-0.134	-0.055	21.360	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	370	ASP	-1	-0.902	-0.961	23.330	0.012	0.012	0.000	0.000	0.000	0.000
22	B	371	PRO	0	0.016	0.005	24.485	0.012	0.012	0.000	0.000	0.000	0.000
23	B	372	GLY	0	-0.033	-0.019	27.100	0.004	0.004	0.000	0.000	0.000	0.000
24	B	373	MET	0	-0.038	-0.029	20.410	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	374	VAL	0	0.038	0.024	21.888	0.018	0.018	0.000	0.000	0.000	0.000
26	B	375	HIS	0	-0.020	-0.010	22.920	0.025	0.025	0.000	0.000	0.000	0.000
27	B	376	LEU	0	-0.041	-0.020	19.220	0.002	0.002	0.000	0.000	0.000	0.000
28	B	377	ALA	0	-0.035	-0.013	17.862	0.031	0.031	0.000	0.000	0.000	0.000
29	B	378	LEU	0	-0.003	0.004	18.460	0.026	0.026	0.000	0.000	0.000	0.000
30	B	379	GLY	0	-0.002	0.018	20.733	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	380	SER	0	0.002	-0.006	23.950	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	381	ASP	-1	-0.824	-0.904	27.449	0.110	0.110	0.000	0.000	0.000	0.000
33	B	382	LEU	0	0.014	-0.006	29.407	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	383	THR	0	-0.090	-0.068	31.859	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	384	THR	0	-0.063	-0.021	32.720	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	385	LEU	0	-0.033	-0.005	33.402	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	386	GLY	0	0.038	0.019	36.750	0.000	0.000	0.000	0.000	0.000	0.000
38	B	387	LEU	0	-0.069	-0.027	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	388	ASN	0	0.039	0.006	39.167	0.006	0.006	0.000	0.000	0.000	0.000
40	B	389	LEU	0	0.015	0.000	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	390	ASN	0	-0.029	-0.002	36.112	0.004	0.004	0.000	0.000	0.000	0.000
42	B	391	SER	0	-0.001	-0.008	39.506	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	392	PRO	0	-0.034	-0.007	42.665	0.001	0.001	0.000	0.000	0.000	0.000
44	B	393	GLU	-1	-0.894	-0.932	44.863	0.043	0.043	0.000	0.000	0.000	0.000
45	B	394	ASN	0	-0.018	-0.024	44.632	0.004	0.004	0.000	0.000	0.000	0.000
46	B	395	LEU	0	0.079	0.024	40.230	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	396	TYR	0	0.020	0.000	44.306	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	397	PRO	0	-0.023	-0.003	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	398	LYS	1	0.874	0.942	47.559	-0.042	-0.042	0.000	0.000	0.000	0.000
50	B	399	PHE	0	0.024	0.016	40.580	0.001	0.001	0.000	0.000	0.000	0.000
51	B	400	ALA	0	0.050	0.021	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	401	SER	0	-0.022	-0.021	44.590	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	402	PRO	0	0.012	-0.009	39.502	0.002	0.002	0.000	0.000	0.000	0.000
54	B	403	TRP	0	0.042	0.016	38.137	0.003	0.003	0.000	0.000	0.000	0.000
55	B	404	ALA	0	-0.074	-0.012	41.060	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	405	SER	0	0.043	0.022	41.145	0.002	0.002	0.000	0.000	0.000	0.000
57	B	406	SER	0	-0.016	-0.019	42.157	0.002	0.002	0.000	0.000	0.000	0.000
58	B	407	PRO	0	-0.032	-0.007	44.542	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	408	CYS	0	-0.051	-0.010	46.597	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	409	ARG	1	0.822	0.886	50.100	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	410	PRO	0	0.017	-0.012	53.134	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	411	GLN	0	-0.065	-0.026	56.303	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	412	ASP	-1	-0.762	-0.858	52.701	0.025	0.025	0.000	0.000	0.000	0.000
64	B	413	ILE	0	-0.056	-0.019	52.208	0.000	0.000	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.897	-0.937	56.051	0.019	0.019	0.000	0.000	0.000	0.000
66	B	415	PHE	0	-0.058	-0.034	58.853	0.000	0.000	0.000	0.000	0.000	0.000
67	B	416	HIS	0	-0.002	0.002	60.540	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.043	-0.020	63.594	0.000	0.000	0.000	0.000	0.000	0.000
69	B	418	PRO	0	0.022	0.007	66.418	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	419	SER	0	-0.001	-0.020	70.085	0.000	0.000	0.000	0.000	0.000	0.000
71	B	420	GLU	-1	-0.892	-0.944	72.145	0.014	0.014	0.000	0.000	0.000	0.000
72	B	421	TYR	0	-0.020	-0.016	68.216	0.000	0.000	0.000	0.000	0.000	0.000
73	B	422	LEU	0	-0.044	0.002	69.361	0.000	0.000	0.000	0.000	0.000	0.000
74	B	423	THR	0	0.082	0.029	70.971	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	424	ASN	0	-0.013	-0.003	69.411	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	425	ILE	0	0.010	-0.003	72.009	0.000	0.000	0.000	0.000	0.000	0.000
77	B	426	HIS	0	0.033	0.022	73.811	0.000	0.000	0.000	0.000	0.000	0.000
78	B	427	ILE	0	-0.058	-0.030	75.543	0.000	0.000	0.000	0.000	0.000	0.000
79	B	428	ARG	1	0.921	0.957	70.026	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	429	ASP	-1	-0.891	-0.938	74.954	0.007	0.007	0.000	0.000	0.000	0.000
81	B	430	LYS	1	0.890	0.933	78.019	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	431	LEU	0	-0.004	0.019	71.534	0.000	0.000	0.000	0.000	0.000	0.000
83	B	432	ALA	0	-0.031	-0.012	74.798	0.000	0.000	0.000	0.000	0.000	0.000
84	B	433	ALA	0	0.040	0.016	72.130	0.000	0.000	0.000	0.000	0.000	0.000
85	B	434	ILE	0	0.055	0.024	66.021	0.000	0.000	0.000	0.000	0.000	0.000
86	B	435	LYS	1	0.914	0.956	69.134	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	436	LEU	0	0.080	0.030	64.033	0.000	0.000	0.000	0.000	0.000	0.000
88	B	437	GLY	0	0.025	0.022	68.116	0.000	0.000	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.843	0.924	70.902	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	439	TYR	0	0.031	0.016	67.272	0.000	0.000	0.000	0.000	0.000	0.000
91	B	440	GLY	0	0.052	0.020	69.836	0.000	0.000	0.000	0.000	0.000	0.000
92	B	441	GLU	-1	-0.778	-0.895	66.091	0.019	0.019	0.000	0.000	0.000	0.000
93	B	442	ASP	-1	-0.868	-0.915	64.694	0.022	0.022	0.000	0.000	0.000	0.000
94	B	443	LEU	0	0.027	0.011	63.766	0.001	0.001	0.000	0.000	0.000	0.000
95	B	444	LEU	0	-0.029	-0.011	63.540	0.000	0.000	0.000	0.000	0.000	0.000
96	B	445	PHE	0	0.055	0.018	59.835	0.000	0.000	0.000	0.000	0.000	0.000
97	B	446	TYR	0	-0.003	-0.001	59.118	0.001	0.001	0.000	0.000	0.000	0.000
98	B	447	LEU	0	-0.017	-0.026	58.825	0.001	0.001	0.000	0.000	0.000	0.000
99	B	448	TYR	0	-0.017	0.007	53.666	0.000	0.000	0.000	0.000	0.000	0.000
100	B	449	TYR	0	-0.008	-0.018	53.487	0.000	0.000	0.000	0.000	0.000	0.000
101	B	450	MET	0	-0.010	0.008	53.755	0.002	0.002	0.000	0.000	0.000	0.000
102	B	451	ASN	0	-0.061	-0.022	54.314	0.001	0.001	0.000	0.000	0.000	0.000
103	B	452	GLY	0	0.053	0.026	51.230	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	453	GLY	0	-0.015	-0.003	49.654	0.000	0.000	0.000	0.000	0.000	0.000
105	B	454	ASP	-1	-0.823	-0.915	50.434	0.017	0.017	0.000	0.000	0.000	0.000
106	B	455	VAL	0	-0.006	-0.019	53.860	0.000	0.000	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.032	-0.011	56.713	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	457	GLN	0	0.027	0.020	52.366	0.000	0.000	0.000	0.000	0.000	0.000
109	B	458	LEU	0	0.025	0.004	53.769	0.000	0.000	0.000	0.000	0.000	0.000
110	B	459	LEU	0	-0.019	-0.012	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	460	ALA	0	-0.023	-0.005	59.908	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	461	ALA	0	0.027	0.011	57.835	0.000	0.000	0.000	0.000	0.000	0.000
113	B	462	VAL	0	-0.015	-0.005	59.974	0.000	0.000	0.000	0.000	0.000	0.000
114	B	463	GLU	-1	-0.810	-0.903	62.574	0.013	0.013	0.000	0.000	0.000	0.000
115	B	464	LEU	0	0.001	0.002	60.711	0.000	0.000	0.000	0.000	0.000	0.000
116	B	465	PHE	0	-0.008	-0.001	61.061	0.000	0.000	0.000	0.000	0.000	0.000
117	B	466	ASN	0	-0.025	-0.012	63.814	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	467	ARG	1	0.715	0.878	66.748	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	468	ASP	-1	-0.849	-0.915	66.633	0.015	0.015	0.000	0.000	0.000	0.000
120	B	469	TRP	0	-0.051	-0.007	61.858	0.001	0.001	0.000	0.000	0.000	0.000
121	B	470	ARG	1	0.832	0.896	60.061	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	471	TYR	0	0.019	0.010	51.845	0.001	0.001	0.000	0.000	0.000	0.000
123	B	472	HIS	0	0.029	0.016	52.331	0.000	0.000	0.000	0.000	0.000	0.000
124	B	473	LYS	1	0.897	0.950	50.036	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	474	GLU	-1	-0.936	-0.970	47.566	0.034	0.034	0.000	0.000	0.000	0.000
126	B	475	GLU	-1	-0.837	-0.931	48.836	0.034	0.034	0.000	0.000	0.000	0.000
127	B	476	ARG	1	0.945	0.991	46.404	-0.036	-0.036	0.000	0.000	0.000	0.000
128	B	477	VAL	0	-0.012	-0.003	51.218	0.000	0.000	0.000	0.000	0.000	0.000
129	B	478	TRP	0	0.004	0.009	54.820	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	479	ILE	0	0.016	-0.012	56.648	0.000	0.000	0.000	0.000	0.000	0.000
131	B	480	THR	0	-0.002	-0.014	60.554	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	481	ARG	1	0.886	0.944	64.295	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	482	ALA	0	0.014	0.007	67.231	0.000	0.000	0.000	0.000	0.000	0.000
134	B	483	PRO	0	0.020	0.000	68.925	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	484	GLY	0	-0.005	-0.006	72.743	0.000	0.000	0.000	0.000	0.000	0.000
136	B	485	MET	0	-0.070	-0.023	69.065	0.000	0.000	0.000	0.000	0.000	0.000
137	B	486	GLU	-1	-0.846	-0.942	70.196	0.015	0.015	0.000	0.000	0.000	0.000
138	B	487	PRO	0	-0.122	-0.037	66.078	0.001	0.001	0.000	0.000	0.000	0.000
139	B	488	THR	0	-0.011	-0.011	66.314	0.000	0.000	0.000	0.000	0.000	0.000
140	B	489	MET	0	-0.035	-0.018	64.456	0.000	0.000	0.000	0.000	0.000	0.000
141	B	490	LYS	1	0.898	0.939	65.507	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	491	THR	0	-0.027	-0.007	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	492	ASN	0	0.017	-0.013	63.733	0.000	0.000	0.000	0.000	0.000	0.000
144	B	493	THR	0	0.034	0.027	58.521	0.000	0.000	0.000	0.000	0.000	0.000
145	B	494	TYR	0	0.012	0.003	58.618	0.001	0.001	0.000	0.000	0.000	0.000
146	B	495	GLU	-1	-0.742	-0.831	60.617	0.016	0.016	0.000	0.000	0.000	0.000
147	B	496	ARG	1	0.882	0.939	60.327	-0.023	-0.023	0.000	0.000	0.000	0.000
148	B	497	GLY	0	0.025	0.008	62.394	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	498	THR	0	0.005	-0.002	63.035	0.001	0.001	0.000	0.000	0.000	0.000
150	B	499	TYR	0	-0.055	-0.042	62.160	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	500	TYR	0	-0.011	-0.027	63.724	0.000	0.000	0.000	0.000	0.000	0.000
152	B	501	PHE	0	0.029	0.025	56.671	0.000	0.000	0.000	0.000	0.000	0.000
153	B	502	PHE	0	0.001	-0.008	58.775	0.000	0.000	0.000	0.000	0.000	0.000
154	B	503	ASP	-1	-0.828	-0.891	56.547	0.033	0.033	0.000	0.000	0.000	0.000
155	B	504	CYS	0	0.027	-0.002	53.639	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	505	LEU	0	-0.028	-0.012	51.316	0.000	0.000	0.000	0.000	0.000	0.000
157	B	506	ASN	0	-0.077	-0.051	55.240	0.000	0.000	0.000	0.000	0.000	0.000
158	B	507	TRP	0	-0.084	-0.029	57.422	0.000	0.000	0.000	0.000	0.000	0.000
159	B	508	ARG	1	0.912	0.954	60.406	-0.029	-0.029	0.000	0.000	0.000	0.000
160	B	509	LYS	1	0.836	0.908	61.733	-0.019	-0.019	0.000	0.000	0.000	0.000
161	B	510	VAL	0	-0.028	-0.005	60.731	0.000	0.000	0.000	0.000	0.000	0.000
162	B	511	ALA	0	-0.002	0.001	62.654	0.000	0.000	0.000	0.000	0.000	0.000
163	B	512	LYS	1	0.840	0.917	54.555	-0.030	-0.030	0.000	0.000	0.000	0.000
164	B	513	GLU	-1	-0.866	-0.910	61.124	0.023	0.023	0.000	0.000	0.000	0.000
165	B	514	PHE	0	-0.031	-0.017	55.965	0.001	0.001	0.000	0.000	0.000	0.000
166	B	515	HIS	0	-0.031	-0.036	55.303	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	516	LEU	0	-0.015	0.007	56.718	0.001	0.001	0.000	0.000	0.000	0.000
168	B	517	GLU	-1	-0.787	-0.894	53.654	0.023	0.023	0.000	0.000	0.000	0.000
169	B	518	TYR	0	-0.032	-0.032	56.855	0.000	0.000	0.000	0.000	0.000	0.000
170	B	519	ASP	-1	-0.882	-0.925	53.601	0.018	0.018	0.000	0.000	0.000	0.000
171	B	520	LYS	1	0.821	0.904	49.638	-0.026	-0.026	0.000	0.000	0.000	0.000
172	B	521	LEU	0	-0.032	-0.007	53.680	0.001	0.001	0.000	0.000	0.000	0.000
173	B	522	GLU	-1	-0.959	-0.979	54.153	0.020	0.020	0.000	0.000	0.000	0.000
174	B	523	GLU	-1	-0.910	-0.959	56.555	0.015	0.015	0.000	0.000	0.000	0.000
175	B	524	ARG	1	0.839	0.909	58.942	-0.012	-0.012	0.000	0.000	0.000	0.000
176	B	525	PRO	0	0.033	0.016	57.333	0.000	0.000	0.000	0.000	0.000	0.000
177	B	526	HIS	0	0.010	0.011	55.233	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	527	LEU	0	-0.017	-0.013	56.281	0.001	0.001	0.000	0.000	0.000	0.000
179	B	528	PRO	0	0.012	0.001	53.062	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	529	SER	0	0.000	-0.001	54.872	0.000	0.000	0.000	0.000	0.000	0.000
181	B	530	THR	0	-0.037	-0.013	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	531	PHE	0	0.022	0.011	51.930	0.001	0.001	0.000	0.000	0.000	0.000
183	B	532	ASN	0	-0.039	-0.038	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	533	TYR	0	0.055	0.039	45.643	0.000	0.000	0.000	0.000	0.000	0.000
185	B	534	ASN	0	0.034	0.003	46.323	0.002	0.002	0.000	0.000	0.000	0.000
186	B	535	PRO	0	0.075	0.043	45.094	0.000	0.000	0.000	0.000	0.000	0.000
187	B	536	ALA	0	0.013	0.008	42.656	0.002	0.002	0.000	0.000	0.000	0.000
188	B	537	GLN	0	-0.050	-0.022	41.443	0.000	0.000	0.000	0.000	0.000	0.000
189	B	538	GLN	0	-0.082	-0.051	39.717	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	539	ALA	0	-0.017	0.007	38.494	0.002	0.002	0.000	0.000	0.000	0.000
191	B	540	PHE	0	-0.003	0.013	33.493	0.005	0.005	0.000	0.000	0.000	0.000

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