FMO DATABASE

FMODB ID: M9NLZ

Calculation Name: 2D5R-A-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2D5R

Chain ID: A

ChEMBL ID: CHEMBL3616361

UniProt ID: Q9UIV1

Base Structure: X-ray

Registration Date: 2023-09-27

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3617376.438382
FMO2-HF: Nuclear repulsion	3512821.206591
FMO2-HF: Total energy	-104555.231791
FMO2-MP2: Total energy	-104854.829912

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:11:ARG)

Summations of interaction energy for fragment #1(A:11:ARG)

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.
-258.298	-246.102	7.703	-7.06	-12.836	-0.071

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.950

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	13	CYS	0	-0.090	-0.025	3.802	3.939	5.495	-0.023	-0.686	-0.847	0.000
4	A	14	GLU	-1	-0.865	-0.933	5.726	-23.125	-23.125	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.030	-0.022	9.048	0.761	0.761	0.000	0.000	0.000	0.000
6	A	16	TRP	0	0.048	-0.001	11.832	0.829	0.829	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.034	0.008	15.332	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	18	CYS	0	-0.076	-0.037	15.924	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.084	0.043	11.225	0.975	0.975	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.059	0.035	14.038	-1.029	-1.029	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.851	-0.928	15.527	-14.309	-14.309	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-1.020	-1.007	12.765	-18.132	-18.132	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.748	-0.893	9.342	-24.843	-24.843	0.000	0.000	0.000	0.000
14	A	24	MET	0	0.031	0.029	12.452	-1.464	-1.464	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.911	0.964	15.249	14.400	14.400	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.889	0.954	9.441	23.133	23.133	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.018	0.015	11.045	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.944	0.978	12.969	14.668	14.668	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.036	-0.028	14.637	1.067	1.067	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.029	-0.002	9.687	0.371	0.371	0.000	0.000	0.000	0.000
21	A	31	ILE	0	0.042	0.035	12.313	-0.464	-0.464	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.762	0.899	13.846	17.442	17.442	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.908	0.946	13.564	19.707	19.707	0.000	0.000	0.000	0.000
24	A	34	TYR	0	-0.073	-0.008	8.832	0.451	0.451	0.000	0.000	0.000	0.000
25	A	35	ASN	0	0.068	0.026	11.686	-1.876	-1.876	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.016	-0.010	11.310	1.363	1.363	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.011	-0.003	10.224	-2.860	-2.860	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.012	-0.002	9.057	2.046	2.046	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.082	-0.056	10.537	-1.729	-1.729	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.831	-0.920	12.795	-19.239	-19.239	0.000	0.000	0.000	0.000
31	A	41	THR	0	-0.085	-0.090	14.814	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.805	-0.888	15.900	-17.432	-17.432	0.000	0.000	0.000	0.000
33	A	43	PHE	0	-0.001	-0.009	18.635	0.422	0.422	0.000	0.000	0.000	0.000
34	A	44	PRO	0	-0.002	0.011	22.319	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.037	0.017	24.591	0.485	0.485	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.061	-0.033	26.409	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.020	0.003	29.624	0.207	0.207	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.059	-0.027	32.739	0.366	0.366	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.925	0.956	35.022	7.567	7.567	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.041	0.041	36.553	0.149	0.149	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.031	-0.024	38.841	0.204	0.204	0.000	0.000	0.000	0.000
42	A	52	GLY	0	-0.004	0.003	42.241	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.984	-0.983	44.357	-6.598	-6.598	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.031	-0.006	39.835	-0.169	-0.169	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.874	0.952	40.215	7.806	7.806	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.015	-0.023	38.995	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	57	ASN	0	-0.007	-0.012	35.316	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.064	0.039	34.295	-0.148	-0.148	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.756	-0.880	34.477	-8.357	-8.357	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.043	-0.010	35.888	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.003	-0.009	31.633	-0.302	-0.302	0.000	0.000	0.000	0.000
52	A	62	TYR	0	-0.011	-0.025	30.777	-0.400	-0.400	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.027	0.007	32.964	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.064	-0.057	32.050	0.050	0.050	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.012	0.009	26.966	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.903	0.965	30.852	8.490	8.490	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.061	-0.017	32.759	0.002	0.002	0.000	0.000	0.000	0.000
58	A	68	ASN	0	0.027	0.017	29.943	0.007	0.007	0.000	0.000	0.000	0.000
59	A	69	VAL	0	0.017	0.006	26.910	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.841	-0.936	29.223	-9.680	-9.680	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.070	-0.032	31.907	0.141	0.141	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.023	0.005	27.203	0.033	0.033	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.858	0.935	25.676	10.975	10.975	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.010	-0.003	18.790	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.012	-0.006	18.836	0.201	0.201	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.016	-0.027	13.179	-0.571	-0.571	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.008	0.015	13.935	0.346	0.346	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.010	0.005	10.998	-0.825	-0.825	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.018	-0.009	10.127	1.075	1.075	0.000	0.000	0.000	0.000
70	A	80	THR	0	0.031	0.028	4.423	-6.142	-6.095	-0.001	-0.005	-0.040	0.000
71	A	81	PHE	0	-0.028	-0.018	6.463	3.930	3.930	0.000	0.000	0.000	0.000
72	A	82	MET	0	-0.021	0.014	5.913	-6.135	-6.135	0.000	0.000	0.000	0.000
73	A	83	ASN	0	0.002	0.016	8.205	2.315	2.315	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.865	-0.937	11.477	-17.937	-17.937	0.000	0.000	0.000	0.000
75	A	85	GLN	0	0.022	0.009	13.033	-0.322	-0.322	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.037	0.030	9.617	-0.396	-0.396	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.974	-0.982	7.716	-28.836	-28.836	0.000	0.000	0.000	0.000
78	A	88	TYR	0	0.024	-0.020	2.966	-9.632	-7.319	0.867	-1.136	-2.044	-0.015
79	A	89	PRO	0	-0.037	-0.005	5.229	3.416	3.416	0.000	0.000	0.000	0.000
80	A	90	PRO	0	-0.033	-0.021	5.364	-5.871	-5.871	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.008	-0.008	4.775	3.087	3.167	-0.001	-0.031	-0.047	0.000
82	A	92	THR	0	-0.036	-0.023	2.490	-17.494	-14.261	1.086	-1.774	-2.545	-0.017
83	A	93	SER	0	0.015	0.015	2.230	-16.290	-13.487	3.445	-2.438	-3.810	-0.034
84	A	94	THR	0	-0.011	-0.028	3.985	1.504	2.033	0.000	-0.114	-0.414	0.000
85	A	95	TRP	0	-0.053	-0.024	5.483	-1.487	-1.482	-0.001	-0.010	0.006	0.000
86	A	96	GLN	0	0.027	0.014	8.252	0.243	0.243	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.011	-0.009	10.369	0.848	0.848	0.000	0.000	0.000	0.000
88	A	98	ASN	0	0.040	0.036	12.401	0.415	0.415	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.009	-0.002	16.002	0.520	0.520	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.863	0.951	19.650	11.891	11.891	0.000	0.000	0.000	0.000
91	A	101	PHE	0	-0.043	-0.029	22.669	0.133	0.133	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.078	0.027	24.747	0.030	0.030	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.006	-0.005	25.522	0.169	0.169	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.052	-0.023	28.809	0.288	0.288	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-1.033	-1.005	31.387	-8.961	-8.961	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.811	-0.912	28.165	-10.425	-10.425	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.013	0.007	30.205	0.156	0.156	0.000	0.000	0.000	0.000
98	A	108	TYR	0	-0.049	-0.051	27.875	-0.448	-0.448	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.001	0.014	28.640	0.410	0.410	0.000	0.000	0.000	0.000
100	A	110	GLN	0	-0.012	-0.030	28.326	-0.381	-0.381	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.836	-0.913	28.237	-10.859	-10.859	0.000	0.000	0.000	0.000
102	A	112	SER	0	0.007	0.010	24.707	-0.463	-0.463	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.022	0.022	23.526	-0.626	-0.626	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.900	-0.941	23.678	-10.546	-10.546	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.040	-0.021	20.908	-0.353	-0.353	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.021	-0.003	18.403	-0.568	-0.568	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.047	-0.032	18.982	-0.509	-0.509	0.000	0.000	0.000	0.000
108	A	118	THR	0	-0.093	-0.045	19.976	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.055	-0.024	16.026	-0.556	-0.556	0.000	0.000	0.000	0.000
110	A	120	GLY	0	-0.023	0.002	15.028	-1.257	-1.257	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.001	0.023	15.375	-0.269	-0.269	0.000	0.000	0.000	0.000
112	A	122	GLN	0	-0.033	-0.021	16.250	0.441	0.441	0.000	0.000	0.000	0.000
113	A	123	PHE	0	0.091	0.028	19.156	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.914	0.971	22.040	11.076	11.076	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.947	0.991	14.690	15.721	15.721	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.011	-0.005	16.744	-0.481	-0.481	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.919	-0.965	20.608	-10.293	-10.293	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.948	-0.977	22.785	-10.778	-10.778	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.953	-1.002	18.421	-13.424	-13.424	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.033	-0.009	18.929	-0.545	-0.545	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.047	-0.028	15.321	0.570	0.570	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.882	-0.945	19.792	-11.017	-11.017	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.033	0.001	22.154	-0.221	-0.221	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.032	0.019	23.483	-0.299	-0.299	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.020	-0.016	21.939	0.168	0.168	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.021	-0.007	16.407	-0.201	-0.201	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.021	0.010	21.207	-0.437	-0.437	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.953	-0.973	23.667	-11.445	-11.445	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.010	0.004	18.776	-0.280	-0.280	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.024	-0.009	17.967	-0.492	-0.492	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.020	0.007	20.711	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	142	THR	0	-0.041	-0.017	22.592	0.080	0.080	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.080	-0.064	18.355	-0.188	-0.188	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.044	-0.020	19.190	-0.765	-0.765	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.005	-0.025	15.171	-0.455	-0.455	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.035	-0.029	18.017	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.043	0.034	20.687	0.397	0.397	0.000	0.000	0.000	0.000
138	A	148	CYS	0	-0.033	-0.001	23.475	0.239	0.239	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.948	-0.955	20.882	-13.253	-13.253	0.000	0.000	0.000	0.000
140	A	150	GLY	0	-0.003	-0.007	20.689	0.473	0.473	0.000	0.000	0.000	0.000
141	A	151	VAL	0	-0.044	-0.023	15.522	-0.653	-0.653	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.913	0.978	15.193	16.256	16.256	0.000	0.000	0.000	0.000
143	A	153	TRP	0	0.035	0.020	14.621	-1.792	-1.792	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.037	-0.004	10.975	0.703	0.703	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.044	-0.008	13.796	-1.008	-1.008	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.045	0.004	15.247	0.678	0.678	0.000	0.000	0.000	0.000
147	A	157	HIS	0	-0.045	-0.027	17.170	0.295	0.295	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.052	0.031	18.822	0.159	0.159	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.014	0.021	20.721	0.115	0.115	0.000	0.000	0.000	0.000
150	A	160	TYR	0	0.063	0.009	23.613	0.360	0.360	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.804	-0.849	18.644	-16.132	-16.132	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.016	-0.022	18.150	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.015	0.021	22.176	0.407	0.407	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.028	-0.013	22.417	0.471	0.471	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.022	-0.007	18.162	0.177	0.177	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.018	0.015	22.677	0.265	0.265	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.912	0.981	25.907	11.127	11.127	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.042	-0.023	22.179	0.311	0.311	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.043	-0.025	22.286	0.243	0.243	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.057	-0.026	26.291	0.386	0.386	0.000	0.000	0.000	0.000
161	A	171	ASN	0	-0.067	-0.031	29.081	0.272	0.272	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.066	-0.022	30.591	0.488	0.488	0.000	0.000	0.000	0.000
163	A	173	ASN	0	0.004	-0.003	31.760	-0.480	-0.480	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.025	-0.006	28.530	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	175	PRO	0	-0.001	0.003	32.101	0.307	0.307	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.917	-0.948	35.063	-7.867	-7.867	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.870	-0.925	37.601	-7.871	-7.871	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.894	-0.964	33.053	-9.451	-9.451	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.026	-0.032	33.200	-0.275	-0.275	0.000	0.000	0.000	0.000
170	A	180	ASP	-1	-0.841	-0.921	34.012	-8.571	-8.571	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.030	-0.011	26.232	-0.262	-0.262	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.003	-0.017	27.340	-0.434	-0.434	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.914	-0.944	29.478	-9.608	-9.608	0.000	0.000	0.000	0.000
174	A	184	ILE	0	-0.005	-0.012	28.474	-0.215	-0.215	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.030	-0.018	23.342	-0.373	-0.373	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.907	0.959	25.226	9.691	9.691	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.027	0.000	26.238	-0.193	-0.193	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.008	-0.015	23.538	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	189	PHE	0	-0.012	-0.018	18.942	-0.638	-0.638	0.000	0.000	0.000	0.000
180	A	190	PRO	0	-0.030	0.011	22.287	0.108	0.108	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.020	-0.020	19.235	0.228	0.228	0.000	0.000	0.000	0.000
182	A	192	ILE	0	0.021	0.009	18.902	-0.813	-0.813	0.000	0.000	0.000	0.000
183	A	193	TYR	0	-0.035	-0.031	17.058	0.515	0.515	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.693	-0.826	17.355	-16.147	-16.147	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.065	-0.003	14.025	0.873	0.873	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.908	0.960	17.485	14.367	14.367	0.000	0.000	0.000	0.000
187	A	197	TYR	0	-0.058	-0.030	20.067	0.916	0.916	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.036	0.014	18.102	0.599	0.599	0.000	0.000	0.000	0.000
189	A	199	MET	0	-0.020	0.020	18.992	0.209	0.209	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.877	0.961	21.629	11.621	11.621	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.071	-0.016	24.312	0.642	0.642	0.000	0.000	0.000	0.000
192	A	202	CYS	0	-0.013	0.027	21.621	0.071	0.071	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.953	0.966	23.958	10.329	10.329	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.062	-0.041	23.802	0.603	0.603	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.039	0.041	18.318	-0.290	-0.290	0.000	0.000	0.000	0.000
196	A	206	LYS	1	0.903	0.950	21.661	12.045	12.045	0.000	0.000	0.000	0.000
197	A	207	GLY	0	0.068	0.044	21.379	-0.343	-0.343	0.000	0.000	0.000	0.000
198	A	208	GLY	0	-0.025	-0.030	19.696	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	209	LEU	0	0.114	0.050	12.685	0.268	0.268	0.000	0.000	0.000	0.000
200	A	210	GLN	0	0.024	0.015	13.337	-0.999	-0.999	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.935	-0.977	16.066	-13.517	-13.517	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.046	0.011	15.610	0.195	0.195	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.012	0.002	12.248	-0.301	-0.301	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.970	-0.978	13.722	-17.241	-17.241	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.010	-0.012	16.357	0.056	0.056	0.000	0.000	0.000	0.000
206	A	216	LEU	0	-0.029	-0.005	14.050	0.473	0.473	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.968	-0.959	14.171	-17.986	-17.986	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.059	-0.025	9.242	-1.155	-1.155	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.900	-0.955	6.129	-28.231	-28.231	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.865	0.945	6.495	19.419	19.419	0.000	0.000	0.000	0.000
211	A	221	ILE	0	0.006	-0.008	2.386	-4.739	-3.973	1.474	-0.492	-1.748	-0.003
212	A	222	GLY	0	0.012	0.007	6.556	-0.398	-0.398	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.009	-0.014	7.273	1.304	1.304	0.000	0.000	0.000	0.000
214	A	224	GLN	0	0.023	0.017	9.947	-1.913	-1.913	0.000	0.000	0.000	0.000
215	A	225	HIS	1	0.834	0.894	12.487	18.568	18.568	0.000	0.000	0.000	0.000
216	A	226	GLN	0	0.061	0.040	11.508	0.653	0.653	0.000	0.000	0.000	0.000
217	A	227	ALA	0	0.113	0.069	11.868	-1.538	-1.538	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.005	-0.014	8.298	-1.310	-1.310	0.000	0.000	0.000	0.000
219	A	229	SER	0	-0.064	-0.013	7.468	-2.658	-2.658	0.000	0.000	0.000	0.000
220	A	230	ASP	-1	-0.845	-0.923	8.479	-24.296	-24.296	0.000	0.000	0.000	0.000
221	A	231	SER	0	-0.078	-0.045	8.769	-1.280	-1.280	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.006	-0.011	2.677	-3.999	-3.211	0.858	-0.373	-1.273	-0.002
223	A	233	LEU	0	-0.006	-0.003	6.416	0.076	0.076	0.000	0.000	0.000	0.000
224	A	234	THR	0	0.005	0.013	8.775	1.718	1.718	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.041	-0.014	8.168	1.779	1.779	0.000	0.000	0.000	0.000
226	A	236	MET	0	-0.050	-0.023	4.703	1.193	1.269	-0.001	-0.001	-0.074	0.000
227	A	237	ALA	0	-0.009	-0.013	8.294	2.280	2.280	0.000	0.000	0.000	0.000
228	A	238	PHE	0	-0.006	-0.012	11.732	1.903	1.903	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.056	0.016	9.417	1.101	1.101	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.927	0.963	11.945	22.114	22.114	0.000	0.000	0.000	0.000
231	A	241	MET	0	-0.075	-0.050	13.562	1.402	1.402	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.755	0.890	15.318	19.690	19.690	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.748	-0.875	15.033	-18.166	-18.166	0.000	0.000	0.000	0.000
234	A	244	MET	0	-0.128	-0.047	16.967	0.736	0.736	0.000	0.000	0.000	0.000
235	A	245	PHE	0	-0.082	-0.060	18.673	0.871	0.871	0.000	0.000	0.000	0.000
236	A	246	PHE	0	-0.076	-0.035	19.683	0.763	0.763	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.900	-0.933	21.169	-12.388	-12.388	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.913	-0.965	19.455	-14.684	-14.684	0.000	0.000	0.000	0.000
239	A	249	HIS	0	-0.063	-0.042	20.424	-0.548	-0.548	0.000	0.000	0.000	0.000
240	A	250	ILE	0	-0.044	-0.009	18.228	0.462	0.462	0.000	0.000	0.000	0.000
241	A	251	ASP	-1	-0.907	-0.957	22.250	-10.641	-10.641	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.796	-0.915	23.691	-12.969	-12.969	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.040	-0.011	25.943	0.103	0.103	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.879	0.955	27.510	11.128	11.128	0.000	0.000	0.000	0.000
245	A	255	TYR	0	-0.039	-0.073	22.893	0.097	0.097	0.000	0.000	0.000	0.000
246	A	256	CYS	0	-0.032	0.010	23.053	-0.557	-0.557	0.000	0.000	0.000	0.000
247	A	257	GLY	0	-0.005	0.009	23.001	0.514	0.514	0.000	0.000	0.000	0.000
248	A	258	HIS	0	-0.054	-0.015	24.350	0.711	0.711	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.009	0.003	21.970	-0.501	-0.501	0.000	0.000	0.000	0.000
250	A	260	TYR	0	-0.062	-0.057	22.777	0.674	0.674	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.061	-0.023	24.553	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.015	0.022	26.741	0.357	0.357	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)