FMO DATABASE

FMODB ID: 7M6KK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3616720.609037
FMO2-HF: Nuclear repulsion	3512163.69175
FMO2-HF: Total energy	-104556.917288
FMO2-MP2: Total energy	-104856.431908

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.
-268.483	-260.045	16.631	-9.541	-15.528	-0.103

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 : 0.887 / q_NPA : 0.928

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	-0.028	3.802	4.031	5.609	-0.023	-0.696	-0.859	0.000
4	A	14	GLU	-1	-0.832	-0.903	5.763	-22.841	-22.841	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.048	-0.028	9.091	0.692	0.692	0.000	0.000	0.000	0.000
6	A	16	TRP	0	0.065	0.005	11.869	0.930	0.930	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.041	0.011	15.369	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	18	CYS	0	-0.047	-0.027	15.524	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.016	0.010	11.009	0.859	0.859	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.071	0.047	14.059	-1.054	-1.054	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.823	-0.905	15.546	-14.413	-14.413	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.947	-0.959	12.660	-18.489	-18.489	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.712	-0.839	9.169	-25.063	-25.063	0.000	0.000	0.000	0.000
14	A	24	MET	0	0.031	0.025	12.463	-1.506	-1.506	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.917	0.970	15.260	14.365	14.365	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.771	0.862	9.811	22.145	22.145	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.026	0.024	10.963	-0.382	-0.382	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.888	0.944	12.965	14.675	14.675	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.038	-0.022	14.674	1.027	1.027	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.029	-0.015	9.569	0.301	0.301	0.000	0.000	0.000	0.000
21	A	31	ILE	0	0.021	0.025	12.213	-0.559	-0.559	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.695	0.863	13.511	17.527	17.527	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.903	0.945	13.286	19.809	19.809	0.000	0.000	0.000	0.000
24	A	34	TYR	0	-0.071	-0.022	8.736	0.333	0.333	0.000	0.000	0.000	0.000
25	A	35	ASN	0	0.040	0.008	11.380	-1.608	-1.608	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.020	-0.031	11.100	1.306	1.306	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.012	-0.012	9.966	-3.020	-3.020	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.011	0.003	8.894	2.149	2.149	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.076	-0.051	10.360	-1.559	-1.559	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.814	-0.911	12.652	-21.032	-21.032	0.000	0.000	0.000	0.000
31	A	41	THR	0	-0.050	-0.074	14.732	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.837	-0.907	16.027	-16.844	-16.844	0.000	0.000	0.000	0.000
33	A	43	PHE	0	0.006	-0.008	18.675	0.379	0.379	0.000	0.000	0.000	0.000
34	A	44	PRO	0	0.009	0.014	22.360	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.028	0.018	24.633	0.480	0.480	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.044	-0.028	26.449	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.010	0.005	29.661	0.200	0.200	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.049	-0.020	32.778	0.356	0.356	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.937	0.965	35.058	7.527	7.527	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.049	0.047	36.417	0.152	0.152	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.066	-0.043	38.769	0.204	0.204	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.006	0.008	42.143	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.984	-0.983	44.277	-6.597	-6.597	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.021	-0.010	39.847	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.801	0.869	39.913	7.881	7.881	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.010	-0.021	38.705	0.005	0.005	0.000	0.000	0.000	0.000
47	A	57	ASN	0	0.003	-0.001	35.708	-0.278	-0.278	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.052	0.035	34.229	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.744	-0.865	34.388	-8.347	-8.347	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.043	-0.009	36.104	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.018	-0.024	31.545	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	62	TYR	0	-0.020	-0.021	30.549	-0.400	-0.400	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.031	0.007	32.862	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.054	-0.046	32.414	0.053	0.053	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.001	0.012	26.907	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.819	0.909	30.763	8.403	8.403	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.073	-0.023	32.639	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	68	ASN	0	0.008	-0.003	29.958	0.028	0.028	0.000	0.000	0.000	0.000
59	A	69	VAL	0	0.039	0.017	26.934	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.778	-0.884	29.258	-9.614	-9.614	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.072	-0.034	31.947	0.136	0.136	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.023	0.012	27.221	0.067	0.067	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.834	0.893	25.568	10.788	10.788	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.005	-0.004	18.899	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.011	-0.008	19.032	0.203	0.203	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.028	-0.033	13.323	-0.600	-0.600	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.006	0.010	14.313	0.314	0.314	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.001	0.012	11.032	-0.752	-0.752	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.009	0.003	10.143	1.126	1.126	0.000	0.000	0.000	0.000
70	A	80	THR	0	0.010	0.000	4.093	-2.222	-2.139	-0.001	-0.013	-0.068	0.000
71	A	81	PHE	0	-0.001	-0.008	6.173	3.795	3.795	0.000	0.000	0.000	0.000
72	A	82	MET	0	-0.020	-0.014	5.833	-7.209	-7.209	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.017	-0.016	7.950	2.395	2.395	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.802	-0.879	11.245	-18.463	-18.463	0.000	0.000	0.000	0.000
75	A	85	GLN	0	-0.022	-0.007	12.444	0.242	0.242	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.041	0.032	9.038	-0.363	-0.363	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.933	-0.944	7.049	-30.434	-30.434	0.000	0.000	0.000	0.000
78	A	88	TYR	0	0.022	-0.021	2.577	-15.024	-12.317	3.957	-2.407	-4.258	-0.038
79	A	89	PRO	0	-0.022	0.001	4.966	3.454	3.454	0.000	0.000	0.000	0.000
80	A	90	PRO	0	-0.030	-0.021	5.511	-5.940	-5.940	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.014	-0.007	4.746	3.178	3.272	-0.001	-0.036	-0.057	0.000
82	A	92	THR	0	-0.035	-0.016	2.476	-17.549	-14.345	1.382	-1.873	-2.713	-0.019
83	A	93	SER	0	0.032	0.030	1.961	-21.001	-22.590	10.417	-3.814	-5.015	-0.045
84	A	94	THR	0	0.003	0.000	3.882	2.698	3.288	0.000	-0.129	-0.461	0.000
85	A	95	TRP	0	-0.037	-0.021	5.483	-1.520	-1.517	-0.001	-0.010	0.009	0.000
86	A	96	GLN	0	0.011	-0.001	8.252	0.033	0.033	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.007	-0.002	10.369	0.880	0.880	0.000	0.000	0.000	0.000
88	A	98	ASN	0	0.038	0.024	12.418	0.564	0.564	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.010	-0.001	16.046	0.499	0.499	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.803	0.913	19.693	11.784	11.784	0.000	0.000	0.000	0.000
91	A	101	PHE	0	-0.030	-0.024	22.712	0.113	0.113	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.018	-0.003	24.793	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.008	0.005	25.630	0.173	0.173	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.046	-0.019	28.994	0.300	0.300	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.985	-0.980	31.442	-8.926	-8.926	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.806	-0.873	27.915	-10.440	-10.440	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.015	0.000	30.910	0.159	0.159	0.000	0.000	0.000	0.000
98	A	108	TYR	0	-0.033	-0.043	28.114	-0.437	-0.437	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.013	0.008	28.606	0.400	0.400	0.000	0.000	0.000	0.000
100	A	110	GLN	0	-0.030	-0.038	28.495	-0.328	-0.328	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.842	-0.916	28.403	-10.762	-10.762	0.000	0.000	0.000	0.000
102	A	112	SER	0	0.007	0.002	24.794	-0.467	-0.467	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.025	0.026	23.691	-0.603	-0.603	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.881	-0.929	23.847	-10.354	-10.354	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.041	-0.017	21.193	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.026	0.010	18.641	-0.552	-0.552	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.039	-0.031	19.148	-0.490	-0.490	0.000	0.000	0.000	0.000
108	A	118	THR	0	-0.102	-0.054	20.133	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.065	-0.035	16.264	-0.492	-0.492	0.000	0.000	0.000	0.000
110	A	120	GLY	0	-0.021	0.002	15.180	-1.194	-1.194	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.009	0.016	15.435	-0.248	-0.248	0.000	0.000	0.000	0.000
112	A	122	GLN	0	-0.026	-0.013	16.819	0.670	0.670	0.000	0.000	0.000	0.000
113	A	123	PHE	0	0.110	0.033	19.333	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.814	0.895	22.223	11.026	11.026	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.870	0.945	15.311	15.161	15.161	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.011	-0.006	16.776	-0.522	-0.522	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.857	-0.940	20.654	-10.258	-10.258	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.838	-0.887	22.799	-10.682	-10.682	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.907	-0.971	18.031	-13.621	-13.621	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.024	-0.002	18.969	-0.526	-0.526	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.045	-0.026	15.325	0.554	0.554	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.854	-0.922	19.829	-11.064	-11.064	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.027	-0.004	22.226	-0.286	-0.286	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.019	0.009	23.517	-0.431	-0.431	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.050	-0.046	21.611	0.149	0.149	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.017	-0.005	16.161	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.017	0.012	21.235	-0.467	-0.467	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.941	-0.970	23.671	-11.394	-11.394	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.011	0.002	19.050	-0.290	-0.290	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.014	0.007	17.745	-0.523	-0.523	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.010	0.009	20.692	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	142	THR	0	-0.029	-0.002	22.725	0.116	0.116	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.095	-0.089	18.362	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.025	-0.001	18.906	-0.844	-0.844	0.000	0.000	0.000	0.000
135	A	145	VAL	0	-0.029	-0.030	15.249	-0.492	-0.492	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.013	-0.030	17.706	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.051	0.056	20.397	0.445	0.445	0.000	0.000	0.000	0.000
138	A	148	CYS	0	-0.054	-0.031	23.182	0.264	0.264	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.852	-0.895	20.754	-14.361	-14.361	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.018	0.006	20.391	0.498	0.498	0.000	0.000	0.000	0.000
141	A	151	VAL	0	-0.053	-0.014	15.320	-0.661	-0.661	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.879	0.961	15.124	16.425	16.425	0.000	0.000	0.000	0.000
143	A	153	TRP	0	0.034	0.018	14.392	-1.803	-1.803	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.039	-0.005	10.889	0.782	0.782	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.039	-0.009	13.662	-0.977	-0.977	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.040	0.004	15.380	0.744	0.744	0.000	0.000	0.000	0.000
147	A	157	HIS	0	-0.063	-0.035	17.294	0.284	0.284	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.044	0.009	18.709	0.137	0.137	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.023	0.026	20.641	0.115	0.115	0.000	0.000	0.000	0.000
150	A	160	TYR	0	0.056	0.007	23.518	0.369	0.369	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.804	-0.854	18.498	-15.842	-15.842	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.023	-0.016	17.931	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.012	0.018	22.017	0.403	0.403	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.017	-0.016	22.443	0.508	0.508	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.023	-0.010	17.969	0.171	0.171	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.000	0.000	22.481	0.253	0.253	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.838	0.926	25.700	10.925	10.925	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.060	-0.033	22.180	0.309	0.309	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.031	-0.020	22.004	0.227	0.227	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.021	0.002	26.046	0.163	0.163	0.000	0.000	0.000	0.000
161	A	171	ASN	0	-0.068	-0.026	28.900	0.226	0.226	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.063	-0.036	30.600	0.413	0.413	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.072	-0.038	31.586	-0.274	-0.274	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.019	0.000	28.330	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.011	0.005	31.943	0.306	0.306	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.821	-0.898	34.877	-7.960	-7.960	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.782	-0.847	37.437	-7.894	-7.894	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.894	-0.955	33.125	-9.353	-9.353	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.016	-0.031	33.036	-0.273	-0.273	0.000	0.000	0.000	0.000
170	A	180	ASP	-1	-0.855	-0.925	33.823	-8.606	-8.606	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.031	-0.013	26.160	-0.260	-0.260	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.012	-0.011	26.854	-0.417	-0.417	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.859	-0.887	29.275	-9.735	-9.735	0.000	0.000	0.000	0.000
174	A	184	ILE	0	-0.010	-0.016	28.454	-0.211	-0.211	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.031	-0.005	23.244	-0.356	-0.356	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.844	0.888	24.999	9.721	9.721	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.033	-0.001	25.991	-0.193	-0.193	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.009	-0.014	23.306	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	189	PHE	0	-0.002	-0.013	18.674	-0.633	-0.633	0.000	0.000	0.000	0.000
180	A	190	PRO	0	-0.019	0.014	21.938	0.145	0.145	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.026	-0.035	19.436	0.263	0.263	0.000	0.000	0.000	0.000
182	A	192	ILE	0	0.013	0.011	18.660	-0.814	-0.814	0.000	0.000	0.000	0.000
183	A	193	TYR	0	-0.016	-0.030	16.828	0.539	0.539	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.684	-0.819	17.251	-16.135	-16.135	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.058	-0.007	14.014	0.898	0.898	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.885	0.947	17.482	14.295	14.295	0.000	0.000	0.000	0.000
187	A	197	TYR	0	-0.065	-0.045	20.177	0.896	0.896	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.032	0.015	18.089	0.611	0.611	0.000	0.000	0.000	0.000
189	A	199	MET	0	-0.011	0.025	19.165	0.248	0.248	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.854	0.955	21.698	11.719	11.719	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.078	-0.020	24.295	0.634	0.634	0.000	0.000	0.000	0.000
192	A	202	CYS	0	-0.021	0.023	21.658	0.067	0.067	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.908	0.940	23.992	10.614	10.614	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.023	-0.018	23.826	0.729	0.729	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.049	0.046	18.535	-0.259	-0.259	0.000	0.000	0.000	0.000
196	A	206	LYS	1	0.893	0.944	21.990	12.226	12.226	0.000	0.000	0.000	0.000
197	A	207	GLY	0	0.070	0.043	21.717	-0.363	-0.363	0.000	0.000	0.000	0.000
198	A	208	GLY	0	-0.002	-0.011	20.087	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	209	LEU	0	0.095	0.043	12.769	0.318	0.318	0.000	0.000	0.000	0.000
200	A	210	GLN	0	0.039	0.020	14.134	-1.051	-1.051	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.895	-0.966	16.595	-13.282	-13.282	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.030	0.009	15.202	0.198	0.198	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.030	0.013	12.653	-0.282	-0.282	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.854	-0.908	14.145	-18.276	-18.276	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.087	-0.048	16.687	0.122	0.122	0.000	0.000	0.000	0.000
206	A	216	LEU	0	-0.027	-0.007	14.210	0.502	0.502	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.938	-0.949	14.285	-18.422	-18.422	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.040	-0.009	9.613	-1.138	-1.138	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.903	-0.963	6.535	-26.545	-26.545	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.757	0.872	6.986	18.689	18.689	0.000	0.000	0.000	0.000
211	A	221	ILE	0	0.010	0.000	3.365	-2.930	-1.913	0.124	-0.250	-0.891	0.000
212	A	222	GLY	0	0.024	0.022	6.784	-0.575	-0.575	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.012	-0.013	7.371	1.209	1.209	0.000	0.000	0.000	0.000
214	A	224	GLN	0	0.029	0.027	9.956	-1.600	-1.600	0.000	0.000	0.000	0.000
215	A	225	HIS	1	0.844	0.903	12.591	18.120	18.120	0.000	0.000	0.000	0.000
216	A	226	GLN	0	0.055	0.032	11.617	0.672	0.672	0.000	0.000	0.000	0.000
217	A	227	ALA	0	0.079	0.051	11.906	-1.391	-1.391	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.018	-0.004	8.338	-1.128	-1.128	0.000	0.000	0.000	0.000
219	A	229	SER	0	-0.072	-0.042	7.495	-2.650	-2.650	0.000	0.000	0.000	0.000
220	A	230	ASP	-1	-0.882	-0.951	8.513	-23.731	-23.731	0.000	0.000	0.000	0.000
221	A	231	SER	0	0.033	0.014	7.897	0.210	0.210	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.059	-0.031	2.657	-4.338	-3.587	0.777	-0.313	-1.215	-0.001
223	A	233	LEU	0	-0.015	-0.009	6.694	-0.184	-0.184	0.000	0.000	0.000	0.000
224	A	234	THR	0	-0.024	0.004	9.118	1.624	1.624	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.033	0.003	8.042	1.630	1.630	0.000	0.000	0.000	0.000
226	A	236	MET	0	-0.061	-0.024	5.123	0.330	0.330	0.000	0.000	0.000	0.000
227	A	237	ALA	0	-0.013	-0.014	8.274	2.249	2.249	0.000	0.000	0.000	0.000
228	A	238	PHE	0	-0.009	-0.012	11.658	1.955	1.955	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.053	0.017	9.084	1.109	1.109	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.903	0.956	11.787	21.446	21.446	0.000	0.000	0.000	0.000
231	A	241	MET	0	-0.068	-0.045	13.416	1.466	1.466	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.734	0.853	14.373	20.261	20.261	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.748	-0.862	14.086	-19.243	-19.243	0.000	0.000	0.000	0.000
234	A	244	MET	0	-0.133	-0.047	17.465	0.794	0.794	0.000	0.000	0.000	0.000
235	A	245	PHE	0	-0.064	-0.052	18.944	0.898	0.898	0.000	0.000	0.000	0.000
236	A	246	PHE	0	-0.063	-0.028	19.483	0.797	0.797	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.909	-0.938	20.865	-12.360	-12.360	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.923	-0.970	19.059	-14.755	-14.755	0.000	0.000	0.000	0.000
239	A	249	HIS	0	-0.060	-0.039	19.943	-0.616	-0.616	0.000	0.000	0.000	0.000
240	A	250	ILE	0	-0.039	-0.008	18.247	0.496	0.496	0.000	0.000	0.000	0.000
241	A	251	ASP	-1	-0.888	-0.950	21.889	-10.778	-10.778	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.791	-0.907	23.272	-13.281	-13.281	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.036	-0.010	25.680	0.108	0.108	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.875	0.950	27.424	11.171	11.171	0.000	0.000	0.000	0.000
245	A	255	TYR	0	-0.022	-0.052	22.710	0.126	0.126	0.000	0.000	0.000	0.000
246	A	256	CYS	0	-0.047	0.008	22.903	-0.592	-0.592	0.000	0.000	0.000	0.000
247	A	257	GLY	0	0.004	0.014	22.846	0.519	0.519	0.000	0.000	0.000	0.000
248	A	258	HIS	0	-0.033	0.001	24.223	0.747	0.747	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.011	0.005	21.698	-0.476	-0.476	0.000	0.000	0.000	0.000
250	A	260	TYR	0	-0.042	-0.038	22.895	0.629	0.629	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.052	-0.018	24.613	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.016	0.022	26.594	0.358	0.358	0.000	0.000	0.000	0.000

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