FMO DATABASE

FMODB ID: 2LNMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3620659.071245
FMO2-HF: Nuclear repulsion	3516101.301676
FMO2-HF: Total energy	-104557.76957
FMO2-MP2: Total energy	-104857.14935

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.
-276.383	-270.26	23.427	-11.765	-17.786	-0.122

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 : 0.885 / q_NPA : 0.919

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	-0.096	-0.038	3.872	4.311	5.557	-0.015	-0.538	-0.694	0.000
4	A	14	GLU	-1	-0.825	-0.905	6.085	-22.858	-22.858	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.040	-0.012	9.449	0.585	0.585	0.000	0.000	0.000	0.000
6	A	16	TRP	0	0.079	0.016	12.464	0.875	0.875	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.033	0.001	15.883	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	18	CYS	0	-0.049	-0.019	15.543	0.101	0.101	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.013	-0.004	11.131	0.941	0.941	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.047	0.036	14.604	-0.851	-0.851	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.758	-0.863	16.109	-14.105	-14.105	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.921	-0.929	12.885	-18.120	-18.120	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.730	-0.852	9.649	-24.433	-24.433	0.000	0.000	0.000	0.000
14	A	24	MET	0	0.019	0.020	12.699	-1.425	-1.425	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.806	0.883	15.573	14.487	14.487	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.768	0.867	9.839	22.209	22.209	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.026	0.012	11.148	-0.286	-0.286	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.858	0.929	13.162	14.505	14.505	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.020	-0.012	14.938	1.004	1.004	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.025	-0.013	9.685	0.183	0.183	0.000	0.000	0.000	0.000
21	A	31	ILE	0	0.052	0.034	12.454	-0.507	-0.507	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.704	0.844	13.551	17.213	17.213	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.870	0.929	13.418	20.032	20.032	0.000	0.000	0.000	0.000
24	A	34	TYR	0	-0.057	-0.012	8.930	0.308	0.308	0.000	0.000	0.000	0.000
25	A	35	ASN	0	0.052	0.015	11.305	-1.674	-1.674	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.016	-0.029	11.221	1.527	1.527	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.020	-0.005	9.923	-3.062	-3.062	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.003	0.010	8.559	2.121	2.121	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.080	-0.034	10.108	-1.727	-1.727	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.746	-0.862	12.617	-21.246	-21.246	0.000	0.000	0.000	0.000
31	A	41	THR	0	-0.065	-0.078	14.597	-0.310	-0.310	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.803	-0.894	16.249	-16.447	-16.447	0.000	0.000	0.000	0.000
33	A	43	PHE	0	0.035	0.007	18.675	0.298	0.298	0.000	0.000	0.000	0.000
34	A	44	PRO	0	0.020	0.028	22.349	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.021	0.008	24.892	0.498	0.498	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.043	-0.031	26.706	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.006	0.003	30.032	0.174	0.174	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.042	-0.009	33.212	0.361	0.361	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.937	0.969	35.033	7.511	7.511	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.031	0.023	36.172	0.166	0.166	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.054	-0.038	38.843	0.191	0.191	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.010	0.012	42.356	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.981	-0.975	44.381	-6.531	-6.531	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.012	-0.014	39.709	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.797	0.862	39.462	7.931	7.931	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.005	-0.015	37.842	0.023	0.023	0.000	0.000	0.000	0.000
47	A	57	ASN	0	0.004	0.000	35.574	-0.266	-0.266	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.058	0.042	33.529	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.754	-0.866	33.878	-8.417	-8.417	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.045	-0.011	35.794	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.012	-0.025	31.181	-0.197	-0.197	0.000	0.000	0.000	0.000
52	A	62	TYR	0	-0.019	-0.018	30.537	-0.420	-0.420	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.024	0.002	32.458	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.046	-0.031	32.149	0.061	0.061	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.009	0.014	26.736	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.829	0.916	30.289	8.524	8.524	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.086	-0.035	32.241	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	68	ASN	0	0.001	-0.008	30.124	0.071	0.071	0.000	0.000	0.000	0.000
59	A	69	VAL	0	0.039	0.017	26.688	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.750	-0.869	29.192	-9.648	-9.648	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.092	-0.039	32.185	0.137	0.137	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.010	0.004	27.289	0.021	0.021	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.809	0.884	25.545	10.959	10.959	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.001	-0.002	18.635	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.031	-0.001	19.319	0.335	0.335	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.003	-0.025	13.421	-0.607	-0.607	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.004	0.003	14.371	0.491	0.491	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.016	0.012	11.094	-0.723	-0.723	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.025	-0.021	10.139	1.498	1.498	0.000	0.000	0.000	0.000
70	A	80	THR	0	0.025	0.009	4.073	-6.273	-6.196	-0.001	-0.014	-0.063	0.000
71	A	81	PHE	0	-0.015	-0.007	6.183	3.822	3.822	0.000	0.000	0.000	0.000
72	A	82	MET	0	-0.006	-0.006	5.848	-7.092	-7.092	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.018	-0.015	8.057	2.123	2.123	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.799	-0.875	11.279	-18.540	-18.540	0.000	0.000	0.000	0.000
75	A	85	GLN	0	-0.023	-0.013	12.120	0.353	0.353	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.046	0.036	9.011	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.941	-0.949	6.835	-31.080	-31.080	0.000	0.000	0.000	0.000
78	A	88	TYR	0	0.030	-0.012	2.361	-16.287	-14.749	6.225	-2.721	-5.043	-0.041
79	A	89	PRO	0	-0.016	0.002	5.366	3.972	3.972	0.000	0.000	0.000	0.000
80	A	90	PRO	0	-0.021	-0.016	5.346	-6.406	-6.406	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.015	-0.006	4.405	2.358	2.510	-0.001	-0.061	-0.090	0.000
82	A	92	THR	0	-0.032	-0.024	2.480	-17.524	-13.989	3.007	-2.924	-3.618	-0.032
83	A	93	SER	0	0.026	0.024	1.925	-20.292	-23.043	13.488	-4.799	-5.938	-0.046
84	A	94	THR	0	0.002	-0.003	3.706	0.413	1.115	0.002	-0.191	-0.513	-0.001
85	A	95	TRP	0	-0.042	-0.028	5.582	-0.644	-0.633	-0.001	-0.008	-0.001	0.000
86	A	96	GLN	0	0.001	-0.007	8.315	-0.528	-0.528	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.010	-0.005	10.563	1.032	1.032	0.000	0.000	0.000	0.000
88	A	98	ASN	0	0.034	0.020	12.793	0.569	0.569	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.010	-0.007	16.509	0.441	0.441	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.774	0.892	20.185	11.875	11.875	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.004	-0.008	23.411	0.252	0.252	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.007	-0.011	25.124	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.000	0.000	25.916	0.158	0.158	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.057	-0.020	29.296	0.320	0.320	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.966	-0.971	31.642	-8.890	-8.890	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.807	-0.868	28.219	-10.457	-10.457	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.021	-0.013	31.064	0.187	0.187	0.000	0.000	0.000	0.000
98	A	108	TYR	0	-0.050	-0.054	28.443	-0.438	-0.438	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.013	0.013	28.800	0.395	0.395	0.000	0.000	0.000	0.000
100	A	110	GLN	0	-0.036	-0.034	28.641	-0.253	-0.253	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.824	-0.906	28.340	-10.805	-10.805	0.000	0.000	0.000	0.000
102	A	112	SER	0	0.006	-0.006	24.881	-0.496	-0.496	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.027	0.024	23.790	-0.599	-0.599	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.890	-0.933	24.126	-10.254	-10.254	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.023	0.003	21.327	-0.310	-0.310	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.020	0.020	18.764	-0.576	-0.576	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.029	-0.032	19.352	-0.515	-0.515	0.000	0.000	0.000	0.000
108	A	118	THR	0	-0.103	-0.060	20.451	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.069	-0.038	16.596	-0.418	-0.418	0.000	0.000	0.000	0.000
110	A	120	GLY	0	-0.012	0.008	15.616	-1.154	-1.154	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.014	0.001	15.681	-0.331	-0.331	0.000	0.000	0.000	0.000
112	A	122	GLN	0	-0.007	-0.007	16.978	0.780	0.780	0.000	0.000	0.000	0.000
113	A	123	PHE	0	0.078	0.028	19.414	0.015	0.015	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.815	0.893	22.413	11.028	11.028	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.854	0.941	15.721	15.123	15.123	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.018	-0.020	17.217	-0.622	-0.622	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.848	-0.923	21.050	-10.220	-10.220	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.822	-0.880	22.979	-10.819	-10.819	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.885	-0.952	18.159	-13.698	-13.698	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.015	0.007	19.179	-0.604	-0.604	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.050	-0.034	15.907	0.631	0.631	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.835	-0.915	20.406	-11.098	-11.098	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.006	-0.016	22.481	-0.324	-0.324	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.017	0.008	23.728	-0.530	-0.530	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.044	-0.039	22.162	0.105	0.105	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.016	-0.004	16.533	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.041	0.028	21.416	-0.504	-0.504	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.921	-0.962	23.912	-11.336	-11.336	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.016	0.016	19.534	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	140	LEU	0	0.004	0.017	17.349	-0.647	-0.647	0.000	0.000	0.000	0.000
131	A	141	MET	0	-0.007	0.000	20.422	-0.143	-0.143	0.000	0.000	0.000	0.000
132	A	142	THR	0	-0.047	-0.031	23.313	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.045	-0.035	18.098	-0.125	-0.125	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.004	-0.002	19.192	-0.659	-0.659	0.000	0.000	0.000	0.000
135	A	145	VAL	0	-0.019	-0.020	15.455	-0.597	-0.597	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.017	-0.010	17.915	-0.439	-0.439	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.060	0.025	20.448	0.652	0.652	0.000	0.000	0.000	0.000
138	A	148	CYS	0	-0.019	-0.008	23.560	0.203	0.203	0.000	0.000	0.000	0.000
139	A	149	GLU	-1	-0.887	-0.906	20.786	-14.782	-14.782	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.019	-0.002	20.741	0.407	0.407	0.000	0.000	0.000	0.000
141	A	151	VAL	0	-0.050	-0.008	15.208	-0.643	-0.643	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.874	0.948	15.362	16.385	16.385	0.000	0.000	0.000	0.000
143	A	153	TRP	0	0.030	0.007	14.390	-1.807	-1.807	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.011	-0.001	10.845	0.689	0.689	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.030	-0.004	13.717	-0.757	-0.757	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.023	-0.005	15.205	0.813	0.813	0.000	0.000	0.000	0.000
147	A	157	HIS	0	-0.055	-0.041	17.027	0.286	0.286	0.000	0.000	0.000	0.000
148	A	158	SER	0	-0.005	0.006	18.360	0.445	0.445	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.046	0.016	20.305	0.095	0.095	0.000	0.000	0.000	0.000
150	A	160	TYR	0	0.016	-0.002	23.539	0.263	0.263	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.817	-0.871	18.565	-15.698	-15.698	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.035	-0.003	17.614	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.026	0.018	21.874	0.387	0.387	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.001	-0.012	22.244	0.518	0.518	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.024	-0.016	17.707	0.157	0.157	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.001	0.010	22.229	0.211	0.211	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.829	0.912	25.596	10.799	10.799	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.068	-0.035	21.977	0.273	0.273	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.027	-0.017	21.897	0.207	0.207	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.017	-0.003	26.011	0.162	0.162	0.000	0.000	0.000	0.000
161	A	171	ASN	0	-0.070	-0.020	28.740	0.210	0.210	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.064	-0.044	30.366	0.420	0.420	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.066	-0.045	31.237	-0.264	-0.264	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.019	0.004	28.129	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	175	PRO	0	-0.002	-0.005	32.025	0.304	0.304	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.818	-0.894	34.953	-8.008	-8.008	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.775	-0.839	36.931	-7.944	-7.944	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.887	-0.955	33.277	-9.287	-9.287	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.030	-0.027	32.820	-0.283	-0.283	0.000	0.000	0.000	0.000
170	A	180	ASP	-1	-0.865	-0.940	33.322	-8.707	-8.707	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.011	-0.002	25.925	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.014	-0.007	26.605	-0.409	-0.409	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.840	-0.871	29.132	-9.824	-9.824	0.000	0.000	0.000	0.000
174	A	184	ILE	0	-0.011	-0.011	28.275	-0.257	-0.257	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.026	-0.003	23.196	-0.390	-0.390	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.839	0.870	24.837	9.879	9.879	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.051	-0.010	26.170	-0.126	-0.126	0.000	0.000	0.000	0.000
178	A	188	PHE	0	0.000	-0.009	23.280	-0.124	-0.124	0.000	0.000	0.000	0.000
179	A	189	PHE	0	-0.017	-0.024	18.803	-0.605	-0.605	0.000	0.000	0.000	0.000
180	A	190	PRO	0	-0.016	0.012	21.484	0.172	0.172	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.013	-0.035	19.602	0.347	0.347	0.000	0.000	0.000	0.000
182	A	192	ILE	0	-0.006	0.008	18.196	-0.799	-0.799	0.000	0.000	0.000	0.000
183	A	193	TYR	0	-0.017	-0.037	16.556	0.634	0.634	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.699	-0.821	16.962	-16.256	-16.256	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.053	0.008	13.755	0.921	0.921	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.880	0.938	17.229	14.184	14.184	0.000	0.000	0.000	0.000
187	A	197	TYR	0	-0.055	-0.049	20.120	0.972	0.972	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.021	0.015	17.339	0.622	0.622	0.000	0.000	0.000	0.000
189	A	199	MET	0	0.008	0.031	19.220	0.308	0.308	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.850	0.950	21.630	11.759	11.759	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.057	-0.028	24.184	0.731	0.731	0.000	0.000	0.000	0.000
192	A	202	CYS	0	-0.015	0.021	21.305	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.904	0.934	23.503	10.640	10.640	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.019	-0.013	23.530	0.781	0.781	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.032	0.040	18.419	-0.160	-0.160	0.000	0.000	0.000	0.000
196	A	206	LYS	1	0.886	0.935	21.808	12.449	12.449	0.000	0.000	0.000	0.000
197	A	207	GLY	0	0.048	0.041	21.542	-0.511	-0.511	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.006	-0.011	20.338	0.074	0.074	0.000	0.000	0.000	0.000
199	A	209	LEU	0	0.038	0.024	12.704	0.326	0.326	0.000	0.000	0.000	0.000
200	A	210	GLN	0	0.055	0.026	14.406	-1.263	-1.263	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.880	-0.951	16.487	-13.176	-13.176	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.003	-0.006	15.250	0.121	0.121	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.047	0.017	12.758	-0.353	-0.353	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.834	-0.885	14.193	-18.952	-18.952	0.000	0.000	0.000	0.000
205	A	215	GLN	0	-0.099	-0.063	17.050	0.041	0.041	0.000	0.000	0.000	0.000
206	A	216	LEU	0	-0.007	0.008	14.036	0.563	0.563	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.919	-0.940	13.967	-18.808	-18.808	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.028	0.004	9.677	-1.079	-1.079	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.856	-0.923	7.002	-26.939	-26.939	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.706	0.811	8.341	20.476	20.476	0.000	0.000	0.000	0.000
211	A	221	ILE	0	-0.005	0.003	3.429	-1.522	-0.758	0.034	-0.149	-0.649	0.000
212	A	222	GLY	0	0.034	0.029	6.617	-1.069	-1.069	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.000	-0.005	7.573	1.249	1.249	0.000	0.000	0.000	0.000
214	A	224	GLN	0	0.027	0.016	9.769	-1.918	-1.918	0.000	0.000	0.000	0.000
215	A	225	HIS	1	0.823	0.888	12.546	17.823	17.823	0.000	0.000	0.000	0.000
216	A	226	GLN	0	0.044	0.014	11.702	0.556	0.556	0.000	0.000	0.000	0.000
217	A	227	ALA	0	0.024	0.037	11.650	-1.719	-1.719	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.039	0.005	8.595	-1.061	-1.061	0.000	0.000	0.000	0.000
219	A	229	SER	0	-0.047	-0.022	7.482	-2.943	-2.943	0.000	0.000	0.000	0.000
220	A	230	ASP	-1	-0.836	-0.936	8.517	-23.297	-23.297	0.000	0.000	0.000	0.000
221	A	231	SER	0	-0.005	0.004	8.451	-1.706	-1.706	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.027	-0.020	2.457	-4.055	-3.206	0.689	-0.360	-1.177	-0.002
223	A	233	LEU	0	-0.015	0.001	6.422	-0.362	-0.362	0.000	0.000	0.000	0.000
224	A	234	THR	0	-0.058	-0.043	9.180	1.326	1.326	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.022	-0.001	7.680	1.617	1.617	0.000	0.000	0.000	0.000
226	A	236	MET	0	-0.042	-0.020	5.387	-0.100	-0.100	0.000	0.000	0.000	0.000
227	A	237	ALA	0	-0.010	-0.006	8.083	2.379	2.379	0.000	0.000	0.000	0.000
228	A	238	PHE	0	0.006	-0.004	11.583	1.947	1.947	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.030	0.019	8.797	1.015	1.015	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.853	0.911	11.398	21.891	21.891	0.000	0.000	0.000	0.000
231	A	241	MET	0	-0.053	-0.036	13.148	1.483	1.483	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.722	0.850	13.945	20.603	20.603	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.768	-0.882	13.481	-19.909	-19.909	0.000	0.000	0.000	0.000
234	A	244	MET	0	-0.110	-0.041	17.213	0.567	0.567	0.000	0.000	0.000	0.000
235	A	245	PHE	0	-0.082	-0.060	18.839	0.849	0.849	0.000	0.000	0.000	0.000
236	A	246	PHE	0	-0.051	-0.033	19.319	0.692	0.692	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.916	-0.944	21.116	-12.282	-12.282	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.899	-0.948	18.972	-14.850	-14.850	0.000	0.000	0.000	0.000
239	A	249	HIS	0	-0.043	-0.019	19.095	-0.977	-0.977	0.000	0.000	0.000	0.000
240	A	250	ILE	0	-0.031	-0.007	17.997	0.454	0.454	0.000	0.000	0.000	0.000
241	A	251	ASP	-1	-0.846	-0.935	21.394	-11.005	-11.005	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.808	-0.895	22.823	-13.621	-13.621	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.047	-0.019	25.119	0.159	0.159	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.835	0.924	27.154	11.342	11.342	0.000	0.000	0.000	0.000
245	A	255	TYR	0	0.004	-0.011	22.717	0.202	0.202	0.000	0.000	0.000	0.000
246	A	256	CYS	0	-0.021	0.025	22.871	-0.629	-0.629	0.000	0.000	0.000	0.000
247	A	257	GLY	0	0.001	0.003	22.531	0.504	0.504	0.000	0.000	0.000	0.000
248	A	258	HIS	0	-0.029	0.006	23.939	0.659	0.659	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.010	0.005	21.283	-0.375	-0.375	0.000	0.000	0.000	0.000
250	A	260	TYR	0	-0.033	-0.029	22.735	0.661	0.661	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.060	-0.015	24.501	0.035	0.035	0.000	0.000	0.000	0.000
252	A	262	LEU	0	0.012	0.010	26.279	0.423	0.423	0.000	0.000	0.000	0.000

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