FMO DATABASE

FMODB ID: PJR9P

Calculation Name: 2WMX-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 1-[(2s)-4-(5-phenyl-1h-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

ligand 3-letter code: ZY6

PDB ID: 2WMX

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	ZY6=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3722796.535509
FMO2-HF: Nuclear repulsion	3615500.980793
FMO2-HF: Total energy	-107295.554716
FMO2-MP2: Total energy	-107606.958432

3D Structure

Snapshot

Ligand structure

ZY6

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.
-371.692	-391.352	121.303	-42.032	-59.615	0.175

Interactive mode: IFIE and PIEDA for fragment #262(A:1270:ZY6)

Summations of interaction energy for fragment #262(A:1270:ZY6)

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.
-371.692	-391.352	121.303	-42.032	-59.615	-0.175

Interaction energy analysis for fragmet #262(A:1270:ZY6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.915

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	0.772	0.867	11.205	14.308	14.308	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.831	-0.904	14.569	-13.359	-13.359	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.044	-0.029	10.748	-0.596	-0.596	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.009	0.016	9.188	0.170	0.170	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.027	0.013	6.113	0.207	0.207	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.000	-0.005	6.086	0.131	0.131	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.090	-0.038	2.028	-3.571	-0.791	4.715	-1.553	-5.942	0.014
8	A	16	GLY	0	0.070	0.044	3.281	-10.295	-7.939	0.114	-0.994	-1.476	-0.007
9	A	17	GLU	-1	-0.893	-0.964	2.456	-39.158	-35.921	1.495	-1.586	-3.146	-0.018
10	A	18	GLY	0	0.022	0.028	3.842	1.822	1.992	0.006	-0.027	-0.149	0.000
11	A	19	ALA	0	-0.049	-0.033	7.015	2.885	2.885	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.136	-0.108	8.738	2.198	2.198	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.014	0.010	7.922	1.791	1.791	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.871	-0.954	5.838	-33.849	-33.849	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.047	-0.024	2.383	0.904	3.066	2.360	-0.964	-3.558	0.004
16	A	24	GLN	0	0.016	0.010	4.493	-1.035	-0.882	-0.001	-0.015	-0.138	0.000
17	A	25	LEU	0	0.001	0.004	4.960	0.529	0.529	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.068	-0.044	6.682	1.287	1.287	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.070	0.035	9.865	-0.245	-0.245	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.088	-0.033	12.328	1.097	1.097	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.007	0.994	14.947	11.005	11.005	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.057	-0.023	18.538	0.330	0.330	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.001	-0.009	15.431	0.082	0.082	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.906	-0.958	15.463	-13.051	-13.051	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.945	-0.958	11.747	-14.358	-14.358	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.021	0.005	7.977	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.051	-0.035	6.021	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.046	0.030	3.007	-2.029	-0.396	0.574	-0.549	-1.658	0.004
29	A	37	VAL	0	-0.046	-0.029	4.965	1.218	1.418	-0.001	-0.008	-0.192	0.000
30	A	38	LYS	1	0.911	0.978	4.846	28.919	28.919	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.002	-0.001	6.717	2.532	2.532	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.045	0.027	8.888	-0.693	-0.693	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.849	-0.872	11.155	-15.069	-15.069	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.087	-0.033	14.757	0.105	0.105	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.932	0.960	14.008	17.354	17.354	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.871	0.927	18.873	10.902	10.902	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.006	0.010	22.183	0.543	0.543	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.012	-0.001	21.138	0.233	0.233	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.864	-0.936	21.481	-11.718	-11.718	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.005	-0.004	21.340	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.017	0.027	17.126	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.836	-0.903	16.925	-12.794	-12.794	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.002	0.001	11.527	0.745	0.745	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.085	0.059	11.569	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.857	0.895	14.290	12.211	12.211	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.893	0.947	16.226	15.009	15.009	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.826	-0.916	8.224	-23.201	-23.201	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.005	0.004	12.233	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.083	-0.041	13.510	0.436	0.436	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.037	0.001	13.020	0.488	0.488	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.023	0.000	8.703	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.862	0.956	12.124	13.963	13.963	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.056	-0.032	14.917	0.501	0.501	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.045	-0.002	10.971	0.321	0.321	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.045	-0.045	12.691	-0.512	-0.512	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.046	0.019	12.248	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.926	-0.952	11.332	-15.877	-15.877	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.006	-0.009	11.229	0.334	0.334	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.054	-0.019	9.356	-1.285	-1.285	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.009	0.006	3.467	0.027	0.813	0.027	-0.206	-0.606	0.001
61	A	69	LYS	1	0.931	0.977	6.070	18.191	18.191	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.018	0.017	6.245	-0.609	-0.609	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.011	-0.011	6.410	0.684	0.684	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.033	-0.024	10.309	1.060	1.060	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.028	-0.013	11.185	-0.623	-0.623	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.889	0.940	13.441	12.843	12.843	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.910	0.950	15.931	12.330	12.330	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.790	-0.873	18.425	-11.308	-11.308	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.017	-0.019	20.070	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.011	-0.018	18.535	0.301	0.301	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.042	0.029	14.226	-0.513	-0.513	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.056	-0.047	13.298	0.982	0.982	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.033	0.025	11.361	-0.860	-0.860	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.016	-0.007	8.144	1.149	1.149	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.026	-0.005	7.635	-0.705	-0.705	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.025	0.001	3.832	0.076	0.850	0.026	-0.199	-0.601	0.001
77	A	85	GLU	-1	-0.801	-0.924	4.168	-22.865	-22.102	0.000	-0.335	-0.428	-0.001
78	A	86	TYR	0	-0.018	-0.001	1.865	-19.761	-16.519	8.195	-4.852	-6.585	-0.036
79	A	87	CYS	0	-0.038	-0.022	1.957	-7.837	-11.048	14.048	-4.423	-6.414	0.043
80	A	88	SER	0	-0.013	-0.018	2.170	-10.440	-10.312	3.919	-1.181	-2.866	-0.026
81	A	89	GLY	0	0.048	0.017	4.610	-0.100	0.091	-0.001	-0.013	-0.177	0.000
82	A	90	GLY	0	0.004	0.013	2.837	-2.087	-0.726	2.369	-1.401	-2.330	0.005
83	A	91	GLU	-1	-0.850	-0.942	1.565	-139.722	-185.002	78.288	-19.746	-13.263	-0.128
84	A	92	LEU	0	0.035	0.006	3.855	7.229	7.675	0.006	-0.158	-0.294	-0.001
85	A	93	PHE	0	0.003	-0.006	5.219	6.391	6.391	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.912	-0.934	4.556	-49.693	-49.497	-0.001	-0.012	-0.183	0.000
87	A	95	ARG	1	0.756	0.852	7.602	31.220	31.220	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.095	-0.034	10.360	2.950	2.950	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.893	-0.930	12.062	-20.639	-20.639	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.021	-0.005	13.040	0.843	0.843	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.957	-0.981	15.271	-14.324	-14.324	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.063	-0.028	17.592	1.172	1.172	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.036	-0.019	15.864	0.572	0.572	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.038	-0.011	12.532	-0.759	-0.759	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.025	0.012	17.316	0.992	0.992	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.830	-0.936	19.330	-13.561	-13.561	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.015	-0.007	20.948	-0.322	-0.322	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.872	-0.927	16.123	-17.500	-17.500	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.022	0.004	16.359	-0.929	-0.929	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.062	-0.054	17.256	-0.608	-0.608	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.912	0.975	14.016	18.664	18.664	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.023	-0.002	12.246	-0.298	-0.298	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.042	0.010	15.106	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.068	-0.052	16.917	0.026	0.026	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.001	0.007	14.083	-0.827	-0.827	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.022	0.007	12.286	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.030	-0.020	15.013	0.772	0.772	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.060	-0.014	16.870	0.703	0.703	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.049	0.017	14.226	0.477	0.477	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.001	-0.010	15.037	0.439	0.439	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.029	-0.017	17.391	0.813	0.813	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.023	0.037	14.642	0.552	0.552	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.001	0.005	13.302	0.584	0.584	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.035	-0.043	17.388	1.166	1.166	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.020	0.021	20.752	0.743	0.743	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.085	-0.035	16.790	0.677	0.677	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.021	-0.010	20.992	0.015	0.015	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.011	-0.015	15.435	0.070	0.070	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.036	-0.032	18.043	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.041	-0.002	9.026	2.331	2.331	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.808	0.874	13.715	16.595	16.595	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.812	-0.908	10.315	-27.994	-27.994	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.012	0.009	9.895	-3.110	-3.110	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.917	0.954	6.917	38.222	38.222	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.007	0.006	7.049	-2.228	-2.228	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.783	-0.899	3.217	-47.759	-47.129	0.013	-0.192	-0.451	0.000
127	A	135	ASN	0	-0.109	-0.047	2.489	-28.697	-25.352	0.491	-2.007	-1.829	-0.029
128	A	136	LEU	0	-0.080	-0.042	5.169	9.518	9.630	-0.001	-0.004	-0.107	0.000
129	A	137	LEU	0	0.027	0.006	2.284	-10.455	-6.855	4.659	-1.432	-6.827	-0.002
130	A	138	LEU	0	-0.004	0.024	5.502	6.262	6.262	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.774	-0.853	5.427	-21.882	-21.882	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.877	-0.955	7.350	-19.902	-19.902	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.865	0.935	9.592	15.984	15.984	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.771	-0.870	10.269	-22.764	-22.764	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.165	-0.096	10.757	0.928	0.928	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.051	0.024	9.521	-1.600	-1.600	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.790	0.898	6.421	23.773	23.773	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.004	-0.003	7.903	-3.594	-3.594	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.011	0.010	3.700	0.502	1.068	0.003	-0.175	-0.395	0.001
140	A	148	ASP	-1	-0.829	-0.899	5.005	-33.266	-33.266	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.031	-0.013	6.857	1.202	1.202	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.008	0.024	9.327	2.054	2.054	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.006	-0.014	10.971	2.178	2.178	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.035	0.057	13.032	1.221	1.221	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.103	-0.072	14.755	1.029	1.029	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.005	0.020	18.425	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.030	-0.015	21.060	0.258	0.258	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.908	0.959	23.710	12.157	12.157	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.004	-0.007	24.464	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.004	0.004	26.870	0.222	0.222	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.021	-0.017	28.865	0.135	0.135	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.955	0.991	29.744	8.985	8.985	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.852	-0.925	27.500	-11.416	-11.416	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.812	0.912	24.286	11.577	11.577	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.039	0.030	26.463	-0.416	-0.416	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.061	-0.025	21.331	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.034	0.002	24.808	0.112	0.112	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.911	0.968	20.691	13.743	13.743	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.024	0.015	21.322	-0.303	-0.303	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.083	-0.040	16.133	-0.183	-0.183	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.083	0.051	13.821	0.651	0.651	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.000	0.000	11.500	-0.679	-0.679	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.004	-0.015	13.826	0.230	0.230	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.070	0.043	14.110	0.692	0.692	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.052	0.010	10.250	0.498	0.498	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.055	-0.010	15.054	0.650	0.650	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.047	0.015	17.700	0.564	0.564	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.055	0.028	21.011	0.145	0.145	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.805	-0.900	24.004	-12.710	-12.710	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.036	-0.010	19.701	0.417	0.417	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.028	0.010	21.713	0.083	0.083	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.853	0.941	25.106	11.888	11.888	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.858	0.940	27.751	10.594	10.594	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.966	0.984	27.960	9.318	9.318	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.940	-0.985	28.262	-10.145	-10.145	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.006	0.003	22.492	0.164	0.164	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.004	-0.008	26.379	0.063	0.063	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.028	-0.007	21.504	-0.351	-0.351	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.875	-0.937	21.356	-12.787	-12.787	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.026	0.000	21.418	-0.599	-0.599	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.010	0.016	18.379	-0.276	-0.276	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.712	-0.833	16.735	-18.609	-18.609	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.033	0.002	17.118	-0.821	-0.821	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.023	0.002	18.217	0.210	0.210	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.023	0.000	14.136	-0.565	-0.565	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.012	0.001	14.657	-1.374	-1.374	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.020	0.016	15.883	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.005	0.001	14.558	0.042	0.042	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.042	0.011	11.085	-0.728	-0.728	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.059	-0.017	13.722	-0.364	-0.364	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.029	-0.039	16.633	0.731	0.731	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.000	0.009	12.830	0.309	0.309	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.047	-0.019	12.927	-0.382	-0.382	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.015	15.134	0.606	0.606	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.002	0.009	17.666	0.926	0.926	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.042	0.032	14.943	0.404	0.404	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.870	-0.932	15.523	-15.951	-15.951	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.029	-0.026	12.370	0.075	0.075	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.006	0.001	16.496	0.689	0.689	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.039	0.004	19.052	1.163	1.163	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.848	-0.912	18.412	-16.923	-16.923	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.064	-0.062	18.597	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.036	0.021	20.028	0.720	0.720	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.022	-0.034	22.998	0.594	0.594	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.818	-0.934	26.174	-10.631	-10.631	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.095	-0.027	27.590	0.134	0.134	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.017	-0.002	24.098	-0.233	-0.233	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.029	0.021	26.741	0.275	0.275	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.801	-0.910	23.536	-12.646	-12.646	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.077	-0.039	24.362	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.036	-0.032	26.013	0.361	0.361	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.810	-0.913	28.356	-10.376	-10.376	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.071	-0.029	25.974	0.252	0.252	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.834	0.930	28.072	10.992	10.992	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.960	-0.969	30.280	-9.061	-9.061	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.861	0.919	31.264	9.870	9.870	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.909	0.988	30.989	9.785	9.785	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.023	-0.030	28.496	-0.206	-0.206	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.021	-0.009	29.110	-0.172	-0.172	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.005	-0.003	28.045	0.133	0.133	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.023	0.025	23.388	0.072	0.072	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.059	0.020	20.620	0.272	0.272	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.000	-0.014	21.752	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.920	0.967	25.309	10.724	10.724	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.795	0.905	20.405	15.801	15.801	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.018	0.016	21.405	-0.268	-0.268	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.803	-0.907	24.754	-10.578	-10.578	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.016	-0.028	27.006	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.115	-0.051	28.441	0.115	0.115	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.068	0.025	23.098	0.080	0.080	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.032	0.024	24.474	-0.207	-0.207	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.018	-0.004	26.161	0.127	0.127	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.020	-0.002	22.619	0.222	0.222	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.016	0.005	20.110	0.004	0.004	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.023	-0.024	24.004	0.004	0.004	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.801	0.912	26.900	11.189	11.189	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.010	0.012	20.569	0.126	0.126	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.016	0.009	20.187	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.015	0.015	24.027	0.493	0.493	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.825	-0.931	26.595	-11.253	-11.253	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.008	-0.011	27.768	-0.251	-0.251	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.057	0.022	26.385	0.039	0.039	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.036	-0.027	27.729	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.069	-0.030	30.701	0.213	0.213	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.694	0.839	23.027	13.058	13.058	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.004	0.022	24.992	0.181	0.181	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.042	0.015	25.658	-0.479	-0.479	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.107	0.029	20.749	0.166	0.166	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.024	-0.020	24.531	0.009	0.009	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.849	-0.941	27.698	-9.963	-9.963	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.026	-0.003	22.007	0.165	0.165	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.902	0.953	22.248	13.225	13.225	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.896	0.968	26.487	10.013	10.013	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.809	-0.905	26.657	-11.390	-11.390	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.948	0.968	28.625	9.919	9.919	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.003	-0.004	20.152	0.162	0.162	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.058	0.034	21.325	-0.510	-0.510	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.049	-0.026	25.286	-0.310	-0.310	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.904	0.971	27.631	11.507	11.507	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.026	-0.008	27.237	-0.380	-0.380	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.910	-0.939	24.127	-12.254	-12.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1270:ZY6)