FMO DATABASE

FMODB ID: PJK9X

Calculation Name: 2BRH-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: n-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine

ligand 3-letter code: DFW

PDB ID: 2BRH

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	DFW=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3725258.699475
FMO2-HF: Nuclear repulsion	3617814.033396
FMO2-HF: Total energy	-107444.666079
FMO2-MP2: Total energy	-107756.452757

3D Structure

Snapshot

Ligand structure

DFW

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.
0.156	32.818	44.193	-22.026	-54.829	-0.064

Interactive mode: IFIE and PIEDA for fragment #262(A:1272:DFW)

Summations of interaction energy for fragment #262(A:1272:DFW)

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.
0.15599999999996	32.818	44.193	-22.026	-54.829	0.064

Interaction energy analysis for fragmet #262(A:1272:DFW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.967

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	0.763	0.861	10.966	-19.063	-19.063	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.833	-0.895	15.189	16.255	16.255	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.033	-0.017	10.869	1.138	1.138	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.002	-0.006	10.294	-1.394	-1.394	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.003	-0.001	6.210	-1.412	-1.412	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.021	-0.010	5.933	2.266	2.266	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.058	-0.031	2.303	-9.185	-3.460	3.798	-2.170	-7.352	0.021
8	A	16	GLY	0	0.027	0.009	2.716	-8.675	-4.793	3.696	-3.182	-4.396	0.002
9	A	17	GLU	-1	-0.914	-0.995	3.374	30.534	29.635	0.045	1.711	-0.856	-0.001
10	A	18	GLY	0	0.031	0.075	3.024	0.226	1.048	0.019	-0.164	-0.676	0.000
11	A	19	ALA	0	-0.038	-0.038	4.632	-6.308	-6.280	-0.001	-0.013	-0.015	0.000
12	A	20	TYR	0	-0.091	-0.052	4.647	-9.234	-9.074	-0.001	-0.007	-0.153	0.000
13	A	21	GLY	0	0.002	-0.009	7.449	-3.820	-3.820	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.799	-0.881	5.196	29.017	29.017	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.046	-0.017	2.379	-7.306	-2.820	6.237	-3.177	-7.546	0.035
16	A	24	GLN	0	-0.041	-0.030	4.449	-4.017	-3.688	-0.001	-0.012	-0.316	0.000
17	A	25	LEU	0	0.044	0.035	6.076	2.888	2.888	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.043	-0.022	7.563	-3.803	-3.803	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.049	0.026	9.828	0.909	0.909	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.070	-0.016	12.389	-1.987	-1.987	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.015	0.991	15.287	-13.515	-13.515	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.086	-0.032	18.687	-0.697	-0.697	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.010	-0.019	15.864	-0.277	-0.277	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.920	-0.952	15.494	15.102	15.102	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.958	-0.974	11.997	18.909	18.909	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.030	0.009	7.896	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.084	-0.047	6.221	0.165	0.165	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.059	0.052	2.880	-2.503	-0.961	1.084	-1.027	-1.599	0.011
29	A	37	VAL	0	-0.074	-0.057	4.849	-3.610	-3.406	0.000	-0.020	-0.183	0.000
30	A	38	LYS	1	0.923	0.951	3.439	-64.398	-62.913	0.026	-0.619	-0.892	0.004
31	A	39	ILE	0	-0.004	-0.009	5.474	-4.993	-4.993	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.009	-0.006	8.026	0.584	0.584	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.769	-0.881	10.327	16.531	16.531	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.033	0.024	12.596	0.810	0.810	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.850	0.887	10.432	-25.573	-25.573	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.813	0.914	13.751	-19.222	-19.222	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.008	0.007	15.734	-0.983	-0.983	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.005	0.008	16.503	-0.891	-0.891	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.858	-0.928	14.617	20.246	20.246	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.027	-0.007	17.098	-0.129	-0.129	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.051	-0.029	19.515	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.925	-0.975	16.869	17.352	17.352	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.010	0.016	11.487	1.232	1.232	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.093	0.049	9.463	0.073	0.073	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.960	0.968	12.167	-17.808	-17.808	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.953	0.986	14.613	-18.318	-18.318	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.791	-0.868	6.492	41.155	41.155	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.043	-0.007	11.391	0.104	0.104	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.090	-0.055	12.823	-0.867	-0.867	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.061	0.013	12.713	-0.947	-0.947	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.012	-0.009	8.437	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.882	0.951	12.216	-17.938	-17.938	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.075	-0.028	15.178	-0.885	-0.885	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.069	-0.021	11.436	-1.071	-1.071	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.059	-0.048	13.282	1.164	1.164	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.026	0.018	12.832	-0.339	-0.339	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.863	-0.926	11.922	17.717	17.717	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.020	-0.015	11.364	-0.131	-0.131	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.062	-0.034	9.795	0.509	0.509	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.004	0.015	3.817	-1.328	-1.078	0.002	-0.033	-0.219	0.000
61	A	69	LYS	1	0.975	0.996	6.493	-22.314	-22.314	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.006	0.012	6.568	2.073	2.073	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.006	-0.011	6.716	-3.557	-3.557	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.038	-0.028	10.555	-2.258	-2.258	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.003	0.004	11.363	1.802	1.802	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.893	0.947	13.067	-20.371	-20.371	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.934	0.955	14.683	-15.334	-15.334	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.890	-0.937	16.732	16.873	16.873	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.021	0.021	18.220	0.276	0.276	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.063	-0.054	17.960	-0.732	-0.732	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.058	0.037	13.420	0.567	0.567	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.062	-0.032	12.006	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.002	0.026	10.172	1.495	1.495	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.014	-0.018	6.970	-3.102	-3.102	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.014	-0.007	7.289	1.478	1.478	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.061	0.021	3.879	-3.968	-3.352	0.006	-0.067	-0.555	0.000
77	A	85	GLU	-1	-0.815	-0.908	4.218	28.236	28.921	0.000	-0.155	-0.530	0.000
78	A	86	TYR	0	0.013	0.003	2.027	-6.688	-4.541	8.118	-4.102	-6.163	-0.002
79	A	87	CYS	0	-0.032	-0.008	2.036	-20.324	-21.486	10.244	-3.257	-5.825	0.043
80	A	88	SER	0	0.024	-0.004	2.384	-2.277	-0.020	2.772	-1.452	-3.577	-0.020
81	A	89	GLY	0	0.020	0.012	2.737	-6.769	-4.710	0.453	-0.974	-1.538	-0.014
82	A	90	GLY	0	0.040	0.031	2.697	-4.166	-2.015	1.898	-1.364	-2.685	0.004
83	A	91	GLU	-1	-0.866	-0.954	2.446	29.630	31.598	2.763	-0.642	-4.089	-0.024
84	A	92	LEU	0	-0.010	-0.019	5.126	-2.571	-2.474	-0.001	-0.003	-0.094	0.000
85	A	93	PHE	0	-0.047	-0.035	6.786	-2.089	-2.089	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.862	-0.930	5.777	21.010	21.010	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.719	0.832	6.339	-21.819	-21.819	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.077	-0.026	11.697	-1.125	-1.125	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.911	-0.947	13.473	13.757	13.757	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.010	-0.009	14.424	-0.377	-0.377	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.956	-0.983	17.007	10.571	10.571	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.034	-0.016	19.301	-0.517	-0.517	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.016	0.004	17.694	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.033	-0.008	14.097	0.511	0.511	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.009	-0.002	17.833	-0.504	-0.504	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.806	-0.907	20.108	11.149	11.149	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.011	-0.009	21.659	0.298	0.298	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.870	-0.921	16.527	14.058	14.058	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.019	0.004	17.821	0.712	0.712	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.082	-0.072	18.944	0.728	0.728	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.910	0.953	13.625	-16.279	-16.279	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.004	-0.013	12.575	0.595	0.595	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.050	0.016	16.610	0.544	0.544	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.070	-0.034	18.958	0.437	0.437	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.021	0.003	14.724	0.974	0.974	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.054	0.030	13.891	0.517	0.517	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.040	-0.031	16.055	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.061	-0.012	17.155	-0.319	-0.319	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.067	0.027	14.613	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.021	-0.018	15.486	0.093	0.093	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.043	-0.038	17.012	-0.669	-0.669	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.030	0.035	15.382	-0.701	-0.701	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.004	0.000	12.936	-0.417	-0.417	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.030	-0.028	17.242	-1.107	-1.107	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.010	-0.003	20.401	-0.748	-0.748	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.076	-0.025	16.831	-0.598	-0.598	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.038	-0.013	21.015	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.018	-0.019	14.990	0.071	0.071	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.039	-0.049	17.018	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.048	0.006	8.345	-3.077	-3.077	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.793	0.873	12.553	-17.617	-17.617	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.806	-0.897	10.034	26.107	26.107	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.005	0.013	10.735	2.434	2.434	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.914	0.941	9.366	-29.876	-29.876	0.000	0.000	0.000	0.000
125	A	133	PRO	0	-0.011	0.003	9.896	1.877	1.877	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.814	-0.912	6.101	25.136	25.136	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.061	-0.019	5.906	9.802	9.802	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.098	-0.056	7.323	-1.347	-1.347	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.057	0.043	2.868	-4.457	-1.819	2.995	-0.923	-4.710	0.006
130	A	138	LEU	0	-0.008	0.002	5.872	-3.282	-3.282	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.816	-0.911	5.462	24.969	24.969	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.904	-0.967	7.539	21.207	21.207	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.859	0.930	8.763	-17.503	-17.503	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.832	-0.877	9.821	17.526	17.526	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.093	-0.030	10.859	-1.846	-1.846	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.018	0.015	10.153	1.963	1.963	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.793	0.872	6.739	-27.020	-27.020	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.021	-0.002	8.085	2.343	2.343	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.047	0.019	3.310	1.078	1.766	0.040	-0.259	-0.470	-0.002
140	A	148	ASP	-1	-0.823	-0.901	3.970	52.134	52.642	0.002	-0.114	-0.396	0.001
141	A	149	PHE	0	0.013	-0.023	5.515	-6.108	-6.112	-0.001	-0.001	0.006	0.000
142	A	150	GLY	0	0.022	0.029	7.333	-3.753	-3.753	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.012	-0.009	8.676	-3.444	-3.444	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.019	0.053	11.532	-2.366	-2.366	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.102	-0.082	13.242	-0.674	-0.674	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.010	0.029	16.791	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.017	-0.017	19.968	-0.388	-0.388	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.869	0.939	22.450	-13.201	-13.201	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.032	0.012	23.951	0.169	0.169	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.007	-0.003	26.370	-0.289	-0.289	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.030	-0.013	28.387	-0.142	-0.142	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.973	0.989	29.298	-9.679	-9.679	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.860	-0.896	26.527	11.789	11.789	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.896	0.938	24.630	-12.552	-12.552	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.006	0.021	25.121	0.495	0.495	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.034	-0.011	19.961	0.278	0.278	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.032	0.007	23.538	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.945	0.991	16.180	-17.652	-17.652	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.014	0.008	20.493	0.309	0.309	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.132	-0.068	14.936	0.530	0.530	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.138	0.078	13.746	-0.691	-0.691	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.000	-0.009	12.482	0.479	0.479	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.004	-0.011	15.149	-0.430	-0.430	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.040	0.032	16.065	-0.456	-0.456	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.059	0.017	12.836	-0.555	-0.555	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.057	-0.021	17.810	-0.160	-0.160	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.040	0.016	19.549	-0.590	-0.590	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.041	0.021	22.844	0.034	0.034	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.805	-0.895	25.108	11.921	11.921	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.050	-0.018	19.315	-0.272	-0.272	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.017	0.003	22.666	0.049	0.049	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.821	0.930	25.629	-10.627	-10.627	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.873	0.935	28.081	-10.189	-10.189	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.967	0.989	27.622	-9.383	-9.383	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.932	-0.979	27.127	10.731	10.731	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.016	-0.012	21.616	-0.326	-0.326	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.030	-0.057	25.273	0.068	0.068	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.036	0.011	20.519	0.244	0.244	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.889	-0.942	21.210	12.985	12.985	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.010	-0.018	22.112	0.411	0.411	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.054	0.040	18.859	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.711	-0.833	16.566	18.716	18.716	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.029	-0.005	18.846	0.348	0.348	0.000	0.000	0.000	0.000
184	A	192	TRP	0	-0.007	-0.010	20.840	-0.398	-0.398	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.001	0.012	16.589	0.242	0.242	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.008	0.005	17.561	0.605	0.605	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.015	0.014	18.545	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.024	0.000	17.476	-0.358	-0.358	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.047	0.017	14.291	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.042	-0.030	16.730	-0.150	-0.150	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.038	-0.026	19.499	-0.657	-0.657	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.011	0.006	15.557	-0.367	-0.367	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.017	0.009	15.126	0.026	0.026	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.012	-0.006	17.308	-0.356	-0.356	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.018	0.002	20.068	-0.541	-0.541	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.067	0.042	17.065	-0.317	-0.317	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.897	-0.946	17.920	11.503	11.503	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.013	-0.005	15.096	0.051	0.051	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.013	-0.010	18.965	-0.424	-0.424	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.048	0.014	21.622	-0.745	-0.745	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.860	-0.919	20.674	13.197	13.197	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.063	-0.058	20.974	0.749	0.749	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.012	0.026	22.826	-0.605	-0.605	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.009	-0.010	25.966	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.848	-0.953	28.623	9.598	9.598	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.047	-0.015	29.766	-0.183	-0.183	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.058	-0.004	25.824	0.035	0.035	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.029	0.015	29.258	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.815	-0.909	26.119	10.328	10.328	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.024	-0.014	27.105	0.045	0.045	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.057	-0.047	28.733	-0.240	-0.240	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.816	-0.897	30.881	8.785	8.785	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.048	-0.026	28.826	-0.243	-0.243	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.840	0.924	30.903	-9.636	-9.636	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.918	-0.958	33.329	8.036	8.036	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.890	0.949	33.993	-8.943	-8.943	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.840	0.932	33.714	-8.403	-8.403	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.032	-0.034	31.144	0.109	0.109	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.016	0.013	31.690	0.090	0.090	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.018	-0.010	30.459	-0.146	-0.146	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.004	0.019	25.784	0.051	0.051	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.124	0.044	23.132	-0.203	-0.203	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.004	-0.018	24.699	-0.046	-0.046	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.888	0.945	27.613	-9.099	-9.099	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.735	0.861	22.229	-11.770	-11.770	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.045	0.015	23.725	0.078	0.078	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.802	-0.910	26.978	9.389	9.389	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.009	-0.006	29.418	0.150	0.150	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.107	-0.058	30.494	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.095	0.052	25.693	0.029	0.029	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.032	0.009	27.349	0.173	0.173	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.048	-0.014	28.886	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.009	0.006	25.247	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.008	-0.001	23.025	0.082	0.082	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.033	-0.029	27.148	0.047	0.047	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.766	0.882	29.905	-10.024	-10.024	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.018	0.000	23.509	0.013	0.013	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.011	0.015	23.265	0.157	0.157	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.019	-0.004	27.315	-0.433	-0.433	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.815	-0.920	28.984	10.171	10.171	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.028	-0.020	29.726	0.353	0.353	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.052	0.017	27.448	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.050	-0.042	29.159	0.095	0.095	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.057	-0.019	32.084	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.719	0.861	24.647	-12.087	-12.087	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.012	0.015	27.092	-0.117	-0.117	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.057	0.018	26.756	0.472	0.472	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.107	0.036	21.179	-0.216	-0.216	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.052	-0.040	25.356	-0.132	-0.132	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.831	-0.930	28.269	9.471	9.471	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.004	0.028	23.846	-0.218	-0.218	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.920	0.961	23.495	-12.648	-12.648	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.861	0.945	27.796	-9.855	-9.855	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.789	-0.870	28.922	10.008	10.008	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.961	0.969	30.918	-8.755	-8.755	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.001	-0.007	22.353	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.050	0.027	23.123	0.345	0.345	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.082	-0.057	26.908	0.332	0.332	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.913	0.978	29.322	-9.862	-9.862	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.026	0.001	28.122	0.293	0.293	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.925	-0.952	25.088	10.445	10.445	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1272:DFW)