FMO DATABASE

FMODB ID: XN7QP

Calculation Name: 2BRM-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one

ligand 3-letter code: DFZ

PDB ID: 2BRM

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3712924.492745
FMO2-HF: Nuclear repulsion	3605570.886397
FMO2-HF: Total energy	-107353.606348
FMO2-MP2: Total energy	-107664.749911

3D Structure

Snapshot

Ligand structure

DFZ

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.
-111.553	-75.187	44.523	-23.385	-57.507	0.043

Interactive mode: IFIE and PIEDA for fragment #262(A:1275:DFZ)

Summations of interaction energy for fragment #262(A:1275:DFZ)

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.
-111.553	-75.187	44.523	-23.385	-57.507	-0.043

Interaction energy analysis for fragmet #262(A:1275:DFZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.015

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].
1	A	9	TRP	1	0.735	0.849	12.168	-1.635	-1.635	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.797	-0.892	15.091	0.830	0.830	0.000	0.000	0.000	0.000
3	A	11	LEU	0	0.002	-0.009	10.550	0.233	0.233	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.017	0.014	11.435	-0.247	-0.247	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.033	0.012	7.070	-0.463	-0.463	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.003	0.010	5.862	0.757	0.757	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.071	-0.019	2.466	-6.040	-1.299	2.606	-1.689	-5.657	0.017
8	A	16	GLY	0	0.066	0.023	2.781	-5.810	-2.975	1.739	-1.576	-2.998	0.000
9	A	17	GLU	-1	-0.933	-0.976	2.243	-4.760	-5.470	3.255	-0.068	-2.478	-0.026
10	A	18	GLY	0	0.022	0.023	3.994	-0.950	-0.680	0.001	-0.047	-0.223	0.000
11	A	19	ALA	0	-0.030	-0.029	4.544	1.168	1.243	0.000	-0.008	-0.067	0.000
12	A	20	TYR	0	-0.036	-0.032	4.839	0.392	0.392	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.013	-0.016	7.743	0.413	0.413	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.918	-0.937	4.815	-0.972	-0.972	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.004	-0.002	2.127	-2.315	0.402	4.657	-1.678	-5.696	0.012
16	A	24	GLN	0	-0.001	-0.024	4.209	-1.009	-0.643	-0.001	-0.010	-0.355	0.000
17	A	25	LEU	0	0.003	0.004	6.163	1.402	1.402	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.027	-0.016	7.679	-0.890	-0.890	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.067	0.042	10.415	0.291	0.291	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.076	-0.045	12.599	-0.269	-0.269	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.982	0.993	15.536	-0.828	-0.828	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.068	-0.029	18.630	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.001	-0.016	16.763	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.952	15.460	0.572	0.572	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.967	-0.970	11.170	2.119	2.119	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	-0.005	8.285	0.050	0.050	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.033	-0.020	6.246	0.318	0.318	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.031	0.028	2.837	-2.545	-0.874	1.402	-1.025	-2.049	0.011
29	A	37	VAL	0	-0.048	-0.037	4.856	-1.002	-0.755	0.000	-0.024	-0.222	0.000
30	A	38	LYS	1	0.862	0.942	3.369	-4.998	-4.221	0.023	-0.129	-0.672	0.000
31	A	39	ILE	0	0.002	0.004	5.148	-0.164	-0.099	-0.001	-0.002	-0.062	0.000
32	A	40	VAL	0	0.016	0.012	7.960	-0.505	-0.505	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.766	-0.862	10.294	0.527	0.527	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.057	-0.019	14.000	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.927	0.963	16.366	-0.522	-0.522	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.821	0.910	15.535	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.010	0.005	18.154	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.020	0.016	18.553	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.908	-0.969	18.890	0.366	0.366	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.011	-0.001	14.952	0.049	0.049	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.029	0.020	15.720	0.125	0.125	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.943	-1.002	16.213	1.058	1.058	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.059	-0.028	11.340	0.072	0.072	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.093	0.048	9.211	0.201	0.201	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.914	0.949	12.095	-1.116	-1.116	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.938	0.976	13.861	-0.936	-0.936	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.793	-0.879	5.933	4.456	4.456	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.031	-0.002	10.020	0.478	0.478	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.099	-0.054	11.651	0.024	0.024	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.065	0.020	11.015	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.014	-0.008	6.580	0.663	0.663	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.885	0.952	10.112	-1.949	-1.949	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.072	-0.019	13.268	-0.224	-0.224	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.037	0.002	8.949	-0.264	-0.264	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.031	-0.031	12.558	0.270	0.270	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.031	0.018	12.307	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.902	-0.943	11.522	1.587	1.587	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.038	-0.025	11.181	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.038	-0.026	8.158	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.011	0.011	2.605	-2.310	-0.623	0.334	-0.638	-1.384	0.005
61	A	69	LYS	1	0.960	0.989	5.914	-2.492	-2.492	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.024	0.009	6.293	0.729	0.729	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.012	0.006	6.865	-0.953	-0.953	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.005	-0.018	10.439	-0.590	-0.590	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.020	-0.007	10.772	0.358	0.358	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.936	0.954	12.601	-2.121	-2.121	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.960	0.987	14.330	-1.213	-1.213	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.922	-0.952	16.354	1.048	1.048	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.004	0.003	18.115	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.105	-0.086	17.961	0.013	0.013	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.028	0.024	13.091	0.009	0.009	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.004	-0.006	11.705	0.201	0.201	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.033	0.021	9.673	0.015	0.015	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.037	-0.025	6.227	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.021	-0.007	6.408	0.558	0.558	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.004	-0.011	2.561	-3.507	-1.541	1.159	-0.976	-2.150	0.013
77	A	85	GLU	-1	-0.830	-0.930	4.222	2.705	3.265	0.000	-0.090	-0.470	0.000
78	A	86	TYR	0	0.019	0.003	2.173	-6.190	-2.605	4.145	-2.902	-4.827	-0.012
79	A	87	CYS	0	-0.023	-0.001	2.346	-9.615	-6.454	4.446	-2.536	-5.071	0.032
80	A	88	SER	0	0.006	-0.015	2.137	-16.363	-15.463	7.488	-3.728	-4.660	-0.056
81	A	89	GLY	0	0.023	0.024	3.093	-3.118	-1.503	0.112	-0.801	-0.926	-0.008
82	A	90	GLY	0	0.016	0.010	2.698	-1.734	-0.015	3.380	-2.097	-3.002	0.004
83	A	91	GLU	-1	-0.883	-0.964	2.213	-20.512	-18.586	3.247	-0.294	-4.880	-0.047
84	A	92	LEU	0	-0.009	-0.012	5.014	0.389	0.489	-0.001	-0.004	-0.094	0.000
85	A	93	PHE	0	-0.050	-0.035	7.038	0.523	0.523	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.857	-0.927	6.105	-5.433	-5.433	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.767	0.874	7.173	2.538	2.538	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.078	-0.025	11.459	0.399	0.399	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.878	-0.926	14.081	-1.739	-1.739	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.001	-0.019	15.132	0.154	0.154	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.975	-0.993	17.664	-0.742	-0.742	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.049	-0.023	20.010	0.114	0.114	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.018	0.007	18.024	0.088	0.088	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.040	-0.012	14.272	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.015	0.002	18.058	0.099	0.099	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.847	-0.934	20.343	-0.330	-0.330	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.013	-0.011	21.851	0.026	0.026	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.894	-0.935	16.641	-0.625	-0.625	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.039	0.006	17.689	0.033	0.033	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.091	-0.067	18.768	0.074	0.074	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.940	0.987	14.100	0.322	0.322	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.041	0.008	12.608	0.149	0.149	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.016	0.002	15.683	0.172	0.172	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.063	-0.044	18.058	0.129	0.129	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.000	-0.001	14.623	0.075	0.075	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.018	0.019	12.353	0.244	0.244	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.018	-0.017	14.658	0.178	0.178	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.040	-0.010	16.908	0.071	0.071	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.052	0.024	13.380	0.104	0.104	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.004	-0.010	14.127	0.157	0.157	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.044	-0.029	15.676	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.006	0.015	13.548	0.049	0.049	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.007	-0.002	11.281	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.020	-0.030	15.450	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.002	0.003	18.798	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.054	-0.018	14.803	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.055	-0.020	19.179	0.023	0.023	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.002	-0.013	13.110	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.031	-0.034	15.380	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.011	-0.026	6.755	-0.366	-0.366	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.801	0.875	11.415	-0.683	-0.683	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.805	-0.896	9.807	-0.883	-0.883	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.015	0.027	10.026	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.910	0.953	8.495	1.891	1.891	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.010	0.005	9.651	0.162	0.162	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.809	-0.914	5.372	-2.779	-2.779	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.078	-0.031	4.743	-2.225	-1.966	-0.001	-0.007	-0.251	0.000
128	A	136	LEU	0	-0.088	-0.029	5.653	2.025	2.025	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.048	0.023	2.061	-4.251	-1.502	4.865	-1.349	-6.265	0.002
130	A	138	LEU	0	0.007	0.008	5.829	0.855	0.855	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.826	-0.918	5.393	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.918	-0.972	7.257	0.205	0.205	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.873	0.938	9.017	-0.487	-0.487	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.836	-0.890	10.103	-1.163	-1.163	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.081	-0.040	11.041	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.019	0.019	9.892	0.164	0.164	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.810	0.900	6.772	-2.374	-2.374	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.020	0.004	6.802	0.010	0.010	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.018	-0.023	2.498	-1.658	0.088	1.580	-1.277	-2.050	0.009
140	A	148	ASP	-1	-0.775	-0.882	3.026	-3.139	-1.983	0.083	-0.400	-0.840	0.001
141	A	149	PHE	0	0.030	-0.002	3.975	-1.986	-1.803	0.005	-0.030	-0.158	0.000
142	A	150	GLY	0	0.046	0.028	6.872	-0.380	-0.380	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.009	-0.001	8.660	-0.420	-0.420	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.037	0.056	10.423	-0.238	-0.238	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.082	-0.057	12.041	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.004	0.016	15.576	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.015	-0.008	18.463	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.872	0.945	20.948	-0.764	-0.764	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.020	0.004	22.212	0.046	0.046	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.004	-0.004	24.619	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.010	-0.006	26.704	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.949	0.982	27.555	-0.397	-0.397	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.852	-0.909	24.836	0.437	0.437	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.882	0.943	22.781	-0.642	-0.642	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.004	0.015	24.056	0.027	0.027	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.030	-0.008	19.077	0.039	0.039	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.057	0.007	22.882	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.894	0.965	16.075	-0.319	-0.319	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.045	0.028	20.183	0.010	0.010	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.131	-0.079	15.352	0.055	0.055	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.109	0.075	13.514	0.062	0.062	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.005	-0.018	12.783	-0.210	-0.210	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.002	-0.007	15.433	0.066	0.066	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.062	0.033	15.784	0.088	0.088	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.048	0.010	12.438	0.108	0.108	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.057	-0.008	17.320	0.146	0.146	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.043	0.012	19.267	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.007	0.003	22.210	0.006	0.006	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.810	-0.920	24.257	0.045	0.045	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.036	-0.008	19.160	0.029	0.029	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.020	0.007	23.112	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.833	0.923	25.811	0.153	0.153	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.895	0.959	27.845	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.968	0.982	27.460	-0.109	-0.109	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.938	-0.977	26.567	0.254	0.254	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.043	-0.016	20.925	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.021	-0.033	24.352	0.008	0.008	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.039	0.005	19.242	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.900	-0.948	19.769	0.490	0.490	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.008	-0.010	20.621	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.033	0.023	17.945	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.712	-0.835	15.348	0.655	0.655	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.036	-0.011	17.509	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.002	-0.001	20.155	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.005	0.010	15.678	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.018	-0.005	16.293	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.024	0.012	17.257	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.039	-0.010	17.028	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.044	0.013	13.575	-0.119	-0.119	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.046	-0.017	16.164	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.024	-0.025	19.006	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.008	0.009	15.401	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.019	-0.005	14.947	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.017	-0.010	17.291	0.006	0.006	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.012	0.007	20.126	0.045	0.045	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.068	0.047	17.480	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.870	-0.928	18.009	-0.851	-0.851	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.020	-0.016	14.704	0.080	0.080	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.012	-0.001	18.942	0.026	0.026	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.039	-0.002	21.316	0.072	0.072	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.852	-0.912	20.389	-0.783	-0.783	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.056	-0.070	20.523	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.011	0.034	22.365	0.017	0.017	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.043	-0.030	25.441	0.043	0.043	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.823	-0.917	28.347	-0.187	-0.187	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.087	-0.032	29.929	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	215	CYS	0	0.001	0.014	25.397	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.022	0.010	28.903	0.026	0.026	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.814	-0.909	25.922	-0.472	-0.472	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.065	-0.037	26.762	0.035	0.035	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.039	-0.033	28.254	0.040	0.040	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.832	-0.914	30.715	-0.310	-0.310	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.059	-0.033	28.214	0.009	0.009	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.797	0.895	30.540	0.208	0.208	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.966	-0.978	32.899	-0.197	-0.197	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.867	0.936	33.747	0.148	0.148	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.908	0.978	33.590	0.272	0.272	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.026	-0.020	31.250	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.041	0.020	32.073	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.016	-0.012	30.515	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.005	0.007	25.932	0.021	0.021	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.090	0.034	22.915	0.023	0.023	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.008	-0.019	24.313	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.880	0.950	27.675	0.471	0.471	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.756	0.874	22.722	0.796	0.796	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.029	0.016	24.016	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.753	-0.888	26.807	-0.256	-0.256	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.051	-0.039	29.480	0.022	0.022	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.090	-0.044	30.193	0.023	0.023	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.078	0.043	25.467	0.039	0.039	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.038	0.014	26.828	0.009	0.009	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.039	-0.013	28.663	0.017	0.017	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.037	-0.006	24.223	0.031	0.031	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.044	0.013	22.744	0.035	0.035	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.065	-0.037	26.661	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.786	0.886	28.672	0.035	0.035	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.013	22.312	0.034	0.034	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.010	0.008	22.645	0.026	0.026	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.003	0.009	26.338	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.786	-0.901	28.151	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.007	-0.023	28.826	0.028	0.028	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.036	0.010	26.428	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.035	-0.017	28.152	0.021	0.021	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.048	-0.024	31.029	0.008	0.008	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.728	0.880	23.639	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.011	0.018	25.763	0.027	0.027	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.053	0.017	25.433	0.015	0.015	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.098	0.032	19.784	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.037	-0.040	23.925	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.907	-0.960	26.913	0.143	0.143	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.006	0.005	22.710	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.951	0.980	22.370	-0.482	-0.482	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.916	0.990	26.463	-0.206	-0.206	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.790	-0.881	27.710	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.963	0.977	29.676	0.111	0.111	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.017	0.003	21.773	0.033	0.033	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.046	0.033	21.659	0.004	0.004	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.075	-0.056	26.245	0.039	0.039	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.916	0.978	28.803	0.192	0.192	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.024	-0.008	28.173	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.902	-0.938	25.257	-0.226	-0.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1275:DFZ)