FMO DATABASE

FMODB ID: PZ9NX

Calculation Name: 2WMU-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 6-morpholin-4-yl-9h-purine

ligand 3-letter code: ZYU

PDB ID: 2WMU

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	-3703646.301111
FMO2-HF: Nuclear repulsion	3596659.572833
FMO2-HF: Total energy	-106986.728279
FMO2-MP2: Total energy	-107296.945843

3D Structure

Snapshot

Ligand structure

ZYU

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.
-67.128	-52.470	49.372	-20.811	-43.222	0.005

Interactive mode: IFIE and PIEDA for fragment #262(A:1271:ZYU)

Summations of interaction energy for fragment #262(A:1271:ZYU)

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.
-67.128	-52.47	49.372	-20.811	-43.222	-0.005

Interaction energy analysis for fragmet #262(A:1271:ZYU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.003

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	0.760	0.864	10.553	-0.194	-0.194	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.788	-0.891	14.257	0.202	0.202	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.009	-0.017	11.057	0.049	0.049	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.004	0.016	10.744	-0.058	-0.058	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.013	0.001	8.286	-0.239	-0.239	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.026	-0.055	5.775	0.288	0.288	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.067	-0.038	2.338	-4.669	-0.762	2.615	-1.342	-5.181	0.011
8	A	16	GLY	0	0.066	0.026	2.614	-4.618	-3.742	2.648	-1.008	-2.516	-0.011
9	A	17	GLU	-1	-0.979	-0.931	3.577	1.343	1.418	0.005	0.223	-0.303	0.000
10	A	18	GLY	0	0.099	0.064	3.634	-1.685	-1.216	0.004	-0.187	-0.286	0.001
11	A	19	ALA	0	-0.023	-0.022	4.075	-0.348	-0.005	0.001	-0.050	-0.294	0.000
12	A	20	TYR	0	-0.086	-0.030	6.045	-0.384	-0.384	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.020	0.011	4.484	-0.378	-0.329	-0.001	-0.006	-0.042	0.000
14	A	22	GLU	-1	-0.869	-0.955	4.535	1.096	1.311	0.000	-0.018	-0.197	0.000
15	A	23	VAL	0	0.000	-0.011	2.137	-2.581	-2.619	6.840	-1.643	-5.159	0.018
16	A	24	GLN	0	0.037	0.010	4.010	-0.634	-0.356	-0.001	-0.002	-0.275	0.000
17	A	25	LEU	0	-0.002	0.011	5.744	0.089	0.089	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.047	-0.032	7.407	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.067	0.018	9.507	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.112	-0.053	12.052	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.949	0.998	14.348	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.048	-0.020	17.866	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.034	-0.019	14.685	0.012	0.012	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.885	-0.958	15.295	0.285	0.285	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.960	-0.974	11.673	0.032	0.032	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.026	0.011	8.263	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.026	-0.035	5.591	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.034	0.029	2.456	0.391	0.040	5.037	-1.545	-3.142	0.007
29	A	37	VAL	0	-0.044	-0.011	4.315	-1.907	-1.626	0.000	-0.056	-0.225	0.000
30	A	38	LYS	1	0.911	0.978	4.714	-0.045	0.202	-0.001	-0.007	-0.239	0.000
31	A	39	ILE	0	0.004	0.013	6.772	-0.333	-0.333	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.036	0.021	9.619	0.087	0.087	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.805	-0.869	12.023	0.166	0.166	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.049	-0.022	15.173	0.019	0.019	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.872	0.908	15.017	-0.255	-0.255	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.844	0.915	19.407	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.055	0.030	22.431	0.003	0.003	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.060	-0.040	24.465	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.826	-0.899	23.816	0.019	0.019	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.094	-0.067	21.593	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.067	0.039	19.034	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.873	-0.929	18.398	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.002	-0.006	11.078	0.024	0.024	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.103	0.054	10.553	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.918	0.959	13.336	0.000	0.000	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.921	0.962	15.802	0.035	0.035	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.847	-0.925	7.944	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.015	-0.013	11.259	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.128	-0.063	12.253	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.041	0.007	12.626	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.057	0.018	7.438	-0.200	-0.200	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.885	0.966	11.069	0.236	0.236	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.074	-0.031	13.731	0.065	0.065	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.051	-0.016	10.207	0.056	0.056	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.048	-0.039	13.091	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.046	0.019	12.689	0.046	0.046	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.959	-0.973	11.747	-0.317	-0.317	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.000	-0.030	11.571	0.052	0.052	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.061	-0.014	9.304	0.062	0.062	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.020	0.017	3.033	-0.720	0.048	0.096	-0.188	-0.676	0.001
61	A	69	LYS	1	0.916	0.964	6.209	0.697	0.697	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.022	0.024	6.168	-0.805	-0.805	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.016	-0.008	6.394	0.279	0.279	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.000	-0.019	9.794	0.224	0.224	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.039	-0.014	10.045	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.929	0.965	12.171	0.201	0.201	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.948	0.978	14.851	0.080	0.080	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.825	-0.915	17.402	0.016	0.016	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.012	0.015	19.660	0.006	0.006	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.147	-0.094	19.828	0.021	0.021	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.005	0.015	14.610	0.013	0.013	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.019	-0.012	12.336	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.046	0.025	10.585	0.085	0.085	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.013	-0.023	6.932	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.056	-0.021	6.491	0.050	0.050	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.012	-0.008	2.456	-1.086	-0.070	0.918	-0.410	-1.524	-0.002
77	A	85	GLU	-1	-0.791	-0.900	3.820	-1.715	-0.711	0.004	-0.420	-0.588	-0.002
78	A	86	TYR	0	-0.015	0.007	1.908	-18.389	-15.601	8.289	-5.261	-5.816	-0.033
79	A	87	CYS	0	-0.027	-0.028	1.901	-10.397	-15.622	15.321	-4.453	-5.644	0.040
80	A	88	SER	0	-0.012	-0.019	2.288	-6.620	-5.717	2.537	-1.266	-2.174	-0.021
81	A	89	GLY	0	0.048	0.001	4.644	-0.401	-0.300	-0.001	-0.008	-0.092	0.000
82	A	90	GLY	0	0.012	0.004	3.638	-0.624	-0.267	0.008	-0.112	-0.253	0.000
83	A	91	GLU	-1	-0.894	-0.964	2.883	-7.975	-4.438	0.403	-1.787	-2.153	-0.017
84	A	92	LEU	0	-0.017	-0.017	5.269	0.193	0.239	-0.001	-0.002	-0.044	0.000
85	A	93	PHE	0	-0.036	-0.026	7.341	0.182	0.182	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.859	-0.931	7.063	-1.274	-1.274	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.710	0.832	8.761	0.236	0.236	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.088	-0.032	12.294	0.077	0.077	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.877	-0.931	14.291	-0.178	-0.178	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.014	-0.019	15.676	0.021	0.021	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.985	-0.991	18.310	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.048	-0.033	20.185	0.014	0.014	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.034	-0.007	17.946	0.008	0.008	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.025	-0.006	14.105	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.006	0.010	19.108	0.008	0.008	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.806	-0.906	20.989	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.010	-0.016	22.260	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.843	-0.919	17.428	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.029	0.010	17.698	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.074	-0.046	18.745	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.917	0.981	14.042	0.005	0.005	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.017	-0.003	12.656	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.044	0.003	16.143	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.055	-0.032	18.242	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.003	0.002	14.295	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.038	0.027	13.164	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.025	-0.020	15.828	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.060	-0.015	17.278	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.057	0.022	14.748	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.026	0.008	15.548	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.028	-0.012	17.512	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.017	0.030	14.487	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.010	0.001	12.944	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.027	-0.031	17.019	0.016	0.016	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.002	-0.001	20.493	0.015	0.015	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.078	-0.032	16.408	0.012	0.012	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.028	-0.012	20.289	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.011	-0.006	14.977	0.013	0.013	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.038	-0.023	17.800	0.006	0.006	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.026	-0.001	8.823	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.831	0.893	13.678	0.071	0.071	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.822	-0.920	10.900	0.112	0.112	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.014	0.011	10.901	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.919	0.961	8.493	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.004	-0.003	9.404	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.807	-0.897	5.891	-0.370	-0.370	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.094	-0.030	4.627	-0.486	-0.349	-0.001	-0.015	-0.121	0.000
128	A	136	LEU	0	-0.077	-0.045	6.147	0.161	0.161	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.036	0.018	2.685	-3.749	-1.253	4.649	-1.191	-5.953	0.003
130	A	138	LEU	0	-0.020	-0.003	6.032	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.808	-0.863	5.619	0.533	0.533	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.879	-0.952	7.360	0.477	0.477	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.846	0.911	9.526	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.752	-0.842	10.148	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.134	-0.061	11.126	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.051	0.028	9.810	0.097	0.097	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.794	0.911	7.004	0.017	0.017	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.016	-0.008	8.294	0.058	0.058	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.041	0.019	3.695	-0.103	0.276	0.003	-0.057	-0.325	0.000
140	A	148	ASP	-1	-0.851	-0.920	5.326	0.343	0.343	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.006	-0.020	6.926	0.048	0.048	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.007	0.011	9.353	0.002	0.002	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.012	-0.006	10.818	0.011	0.011	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.018	0.035	13.021	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.117	-0.077	14.724	0.020	0.020	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.005	0.013	18.013	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.049	-0.020	20.500	0.018	0.018	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.890	0.952	23.185	0.122	0.122	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.013	-0.002	23.624	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.001	0.004	26.240	0.005	0.005	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.023	-0.020	28.291	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.948	0.986	29.352	0.059	0.059	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.828	-0.890	27.171	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.868	0.929	25.643	0.078	0.078	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.029	0.030	26.517	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.041	-0.021	21.369	0.001	0.001	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.041	0.006	25.179	0.006	0.006	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.911	0.969	20.549	0.029	0.029	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.030	0.026	21.250	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.097	-0.063	16.045	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.102	0.070	14.350	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.002	0.000	13.037	0.045	0.045	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.008	-0.026	15.541	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.056	0.033	16.711	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.058	0.009	13.546	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.049	0.003	17.393	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.041	0.017	19.582	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.059	0.031	22.725	0.006	0.006	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.811	-0.908	25.060	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.052	-0.006	20.460	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.014	0.001	23.313	0.006	0.006	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.824	0.914	26.353	0.024	0.024	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.885	0.954	28.647	0.033	0.033	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.899	0.956	28.631	0.019	0.019	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.906	-0.977	28.320	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.005	0.009	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.033	-0.050	26.389	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.036	-0.002	21.406	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.882	-0.945	21.517	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.013	-0.003	22.012	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.025	0.034	19.169	0.003	0.003	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.711	-0.844	17.045	-0.126	-0.126	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.038	-0.015	18.287	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.022	-0.003	20.180	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.009	0.008	15.751	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.031	-0.006	16.632	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.010	0.012	17.648	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.009	-0.002	17.175	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.039	0.017	13.135	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.037	-0.014	16.012	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.021	-0.019	18.821	0.006	0.006	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.007	-0.001	15.552	0.003	0.003	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.038	-0.016	14.877	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.008	-0.006	17.203	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.015	0.006	20.232	0.009	0.009	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.059	0.036	17.706	0.006	0.006	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.860	-0.921	18.609	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.024	-0.023	15.237	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.018	-0.009	19.434	0.008	0.008	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.028	0.007	22.041	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.853	-0.916	21.415	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.067	-0.057	21.079	0.006	0.006	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.044	0.017	22.185	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.022	-0.008	25.216	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.820	-0.925	28.490	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.092	-0.035	30.087	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.022	-0.002	27.083	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.026	0.017	29.691	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.805	-0.914	26.643	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.057	-0.035	27.173	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.024	-0.012	28.766	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.762	-0.883	31.201	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.066	-0.024	28.472	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.835	0.923	30.842	0.025	0.025	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.978	-0.989	32.973	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.856	0.918	33.697	0.035	0.035	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.852	0.932	33.699	0.025	0.025	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.028	-0.027	30.847	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.006	0.014	31.797	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.003	-0.008	31.030	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.003	0.013	26.390	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.084	0.030	23.499	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.002	-0.022	24.384	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.877	0.946	27.828	0.044	0.044	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.797	0.891	23.508	0.081	0.081	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.010	0.029	23.808	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.793	-0.899	27.007	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.052	-0.001	29.055	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.168	-0.070	30.087	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.084	0.036	25.176	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.040	0.033	26.668	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.027	-0.013	28.381	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.024	-0.010	24.378	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.024	0.013	22.520	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.030	-0.026	26.330	0.002	0.002	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.809	0.916	29.167	0.057	0.057	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.012	0.006	22.600	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.020	0.009	22.611	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.016	0.025	26.367	0.005	0.005	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.805	-0.911	28.433	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.006	-0.008	29.557	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.055	0.022	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.042	-0.032	28.978	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.070	-0.029	31.928	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.698	0.838	24.360	0.055	0.055	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.012	0.016	26.509	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.046	0.019	26.528	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.106	0.030	21.204	0.003	0.003	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.042	-0.039	25.230	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.885	-0.951	28.319	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.044	-0.015	23.468	0.003	0.003	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.936	0.978	22.949	0.104	0.104	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.942	0.980	27.563	0.057	0.057	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.800	-0.900	28.138	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.951	0.968	30.256	0.043	0.043	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.039	-0.034	21.956	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.032	0.017	22.500	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.067	-0.032	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.907	0.968	28.787	0.050	0.050	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.031	-0.017	28.104	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.908	-0.936	25.177	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1271:ZYU)