FMO DATABASE

FMODB ID: P3GLP

Calculation Name: 2C3J-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: debromohymenialdisine

ligand 3-letter code: DBQ

PDB ID: 2C3J

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	-3716179.681654
FMO2-HF: Nuclear repulsion	3609043.06243
FMO2-HF: Total energy	-107136.619224
FMO2-MP2: Total energy	-107447.523873

3D Structure

Snapshot

Ligand structure

DBQ

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.
-110.738	-102.474	75.569	-31.915	-51.918	-0.050

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

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

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.
-110.738	-102.474	75.569	-31.915	-51.918	0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.005

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	0.737	0.848	10.806	-2.013	-2.013	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.808	-0.894	14.439	1.245	1.245	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.082	-0.041	10.292	0.330	0.330	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.034	0.017	10.732	-0.307	-0.307	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.025	0.015	7.445	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.050	-0.090	7.103	0.963	0.963	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.066	-0.038	2.738	-3.574	-0.371	1.441	-1.386	-3.258	0.014
8	A	16	GLY	0	0.053	0.022	2.870	-5.963	-4.155	0.342	-0.867	-1.283	-0.008
9	A	17	GLU	-1	-0.926	-0.895	4.326	0.738	0.960	0.000	-0.033	-0.189	0.000
10	A	18	GLY	0	0.054	0.021	7.145	-0.813	-0.813	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.029	-0.013	8.114	0.294	0.294	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.015	-0.005	9.924	0.245	0.245	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.002	0.022	8.218	0.445	0.445	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.784	-0.871	8.029	0.491	0.491	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.011	0.003	2.712	-1.969	0.953	2.375	-1.112	-4.185	0.011
16	A	24	GLN	0	-0.005	0.005	5.692	-1.376	-1.376	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.037	0.034	5.560	1.676	1.676	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.025	-0.020	7.205	-1.096	-1.096	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.093	0.048	9.713	0.264	0.264	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.090	-0.050	12.063	-0.415	-0.415	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.991	0.988	14.768	-1.189	-1.189	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.055	-0.022	18.100	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.018	-0.032	15.540	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.887	-0.926	14.864	1.402	1.402	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.981	-0.987	10.791	2.357	2.357	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.021	0.015	7.856	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.035	-0.013	5.848	0.027	0.027	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.033	0.015	2.522	-1.766	-0.094	2.439	-1.362	-2.749	0.009
29	A	37	VAL	0	-0.049	-0.031	4.323	-1.607	-1.297	0.000	-0.029	-0.280	0.000
30	A	38	LYS	1	0.872	0.951	2.144	-18.986	-15.777	5.172	-3.617	-4.764	0.052
31	A	39	ILE	0	-0.002	-0.011	5.693	-1.018	-1.018	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.024	0.011	8.042	-0.409	-0.409	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.818	-0.922	10.549	0.637	0.637	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.015	-0.003	14.318	-0.162	-0.162	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.948	0.976	15.856	-0.389	-0.389	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.700	0.818	12.488	-0.722	-0.722	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.030	0.019	14.541	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.013	-0.018	16.659	0.071	0.071	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.860	-0.934	13.342	-0.414	-0.414	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.026	-0.009	14.082	0.034	0.034	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.029	-0.010	15.142	0.179	0.179	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.981	-1.005	15.817	0.111	0.111	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.066	-0.019	9.991	0.152	0.152	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.106	0.046	8.187	0.023	0.023	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.923	0.966	11.200	-0.362	-0.362	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.943	0.958	12.425	0.538	0.538	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.786	-0.871	4.814	4.805	4.902	-0.001	-0.005	-0.092	0.000
48	A	56	ILE	0	-0.013	0.000	9.296	0.343	0.343	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.100	-0.054	10.516	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.042	0.004	10.428	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.026	0.001	5.914	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.835	0.933	10.007	-1.500	-1.500	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.074	-0.025	13.264	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.055	-0.002	9.414	-0.184	-0.184	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.046	-0.050	11.940	0.297	0.297	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.038	0.017	11.754	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.916	-0.954	11.224	0.400	0.400	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.005	-0.005	10.579	0.105	0.105	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.065	-0.016	8.339	-0.435	-0.435	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.016	0.017	2.236	-0.274	-0.256	2.453	-0.513	-1.958	0.002
61	A	69	LYS	1	0.906	0.963	5.444	-0.511	-0.511	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.025	0.014	5.450	0.239	0.239	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.008	-0.008	6.565	-0.465	-0.465	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.025	-0.008	9.511	-0.416	-0.416	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.006	0.006	10.022	0.300	0.300	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.882	0.944	11.903	-2.177	-2.177	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.953	0.962	13.757	-0.988	-0.988	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.925	-0.963	16.041	1.274	1.274	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.012	0.027	18.207	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.011	-0.018	18.312	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.003	0.019	13.351	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.045	-0.032	10.988	0.154	0.154	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.054	0.026	9.680	0.230	0.230	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.045	-0.041	5.891	-0.939	-0.939	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.009	0.005	6.158	0.840	0.840	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.009	-0.005	2.315	-2.332	-0.781	2.074	-0.753	-2.872	0.005
77	A	85	GLU	-1	-0.755	-0.877	3.939	0.683	2.061	0.007	-0.663	-0.722	-0.002
78	A	86	TYR	0	0.018	0.022	1.665	-17.761	-24.184	22.318	-9.051	-6.844	-0.035
79	A	87	CYS	0	-0.043	-0.013	1.687	-8.929	-19.852	19.993	-5.028	-4.044	0.033
80	A	88	SER	0	-0.007	-0.023	3.429	-1.699	-0.651	0.096	-0.297	-0.847	0.000
81	A	89	GLY	0	0.007	0.010	5.795	-1.293	-1.269	-0.001	-0.004	-0.019	0.000
82	A	90	GLY	0	0.000	0.010	4.001	-1.088	-0.938	0.000	-0.017	-0.132	0.000
83	A	91	GLU	-1	-0.888	-0.957	4.199	-6.672	-6.221	0.000	-0.030	-0.421	0.000
84	A	92	LEU	0	-0.007	-0.013	6.527	0.487	0.487	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.047	-0.036	8.452	0.409	0.409	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.872	-0.937	7.853	-2.703	-2.703	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.769	0.876	10.040	0.901	0.901	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.073	-0.023	12.609	0.178	0.178	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.904	-0.944	15.546	-0.939	-0.939	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.009	-0.008	16.992	0.030	0.030	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.974	-0.999	19.476	-0.664	-0.664	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.053	-0.023	21.190	0.092	0.092	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.029	-0.006	18.731	0.028	0.028	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.028	-0.007	15.114	0.023	0.023	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.001	-0.002	20.171	0.022	0.022	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.797	-0.904	21.861	-0.510	-0.510	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.019	-0.006	22.763	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.895	-0.929	18.150	-0.403	-0.403	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.040	0.007	18.058	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.105	-0.080	18.666	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.896	0.961	14.741	0.126	0.126	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.039	-0.002	13.419	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.028	0.001	15.552	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.060	-0.036	17.461	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.000	0.002	13.884	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.028	0.020	11.682	0.014	0.014	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.033	-0.028	14.566	0.011	0.011	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.068	-0.025	16.104	0.052	0.052	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.051	0.022	13.073	0.090	0.090	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.026	0.004	13.286	0.037	0.037	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.050	-0.031	15.339	0.092	0.092	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.018	0.031	13.769	0.110	0.110	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.003	-0.004	10.667	0.077	0.077	0.000	0.000	0.000	0.000
114	A	122	HIS	0	0.009	-0.004	15.213	0.172	0.172	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.024	0.010	18.155	0.052	0.052	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.048	-0.018	15.037	0.059	0.059	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.049	-0.018	18.767	0.043	0.043	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.005	-0.017	12.217	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.058	-0.050	14.283	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.035	0.011	5.758	1.459	1.459	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.831	0.903	9.791	1.118	1.118	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.839	-0.924	6.767	-5.715	-5.715	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.021	0.027	7.131	-1.344	-1.344	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.889	0.932	5.866	7.203	7.203	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.013	0.005	7.198	-0.869	-0.869	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.792	-0.899	4.842	-4.844	-4.844	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.069	-0.025	2.474	-14.944	-12.706	1.662	-1.557	-2.342	-0.016
128	A	136	LEU	0	-0.077	-0.028	3.847	2.570	2.680	0.000	0.000	-0.110	0.000
129	A	137	LEU	0	0.040	0.018	2.532	-4.619	-1.348	3.955	-1.289	-5.937	0.003
130	A	138	LEU	0	-0.015	0.002	6.465	0.115	0.115	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.833	-0.916	6.450	2.236	2.236	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.837	-0.931	7.150	3.113	3.113	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.829	0.911	10.231	-0.918	-0.918	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.785	-0.861	11.286	-0.151	-0.151	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.086	-0.039	11.384	-0.494	-0.494	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.025	0.024	9.863	0.232	0.232	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.808	0.890	5.840	-0.978	-0.978	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.022	-0.012	6.750	-0.463	-0.463	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.008	-0.005	3.170	-2.112	0.467	0.859	-0.821	-2.617	-0.002
140	A	148	ASP	-1	-0.834	-0.927	1.762	-21.879	-21.467	10.196	-4.768	-5.840	-0.015
141	A	149	PHE	0	0.014	-0.015	2.743	1.795	0.732	0.189	1.287	-0.413	-0.001
142	A	150	GLY	0	0.066	0.055	5.112	0.948	0.948	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.040	-0.020	6.849	0.798	0.798	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.026	0.034	8.871	0.243	0.243	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.107	-0.082	10.577	0.376	0.376	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.018	0.026	14.263	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.015	-0.005	17.320	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.860	0.932	19.682	0.328	0.328	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.026	0.001	21.381	0.040	0.040	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.000	0.017	23.814	0.002	0.002	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.000	-0.010	25.989	0.009	0.009	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.945	0.977	26.750	0.149	0.149	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.848	-0.897	23.656	-0.445	-0.445	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.879	0.918	22.449	0.232	0.232	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.011	0.013	22.621	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.016	-0.004	17.280	0.014	0.014	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.048	0.002	21.114	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.877	0.952	13.693	1.350	1.350	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.045	0.030	17.902	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.138	-0.074	12.689	0.025	0.025	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.141	0.086	10.397	0.138	0.138	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.002	-0.012	9.169	0.004	0.004	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.002	-0.008	11.986	0.081	0.081	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.061	0.033	13.741	0.109	0.109	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.050	0.010	11.652	0.131	0.131	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.053	-0.003	14.248	0.081	0.081	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.035	0.003	16.002	0.122	0.122	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.037	0.019	19.223	0.017	0.017	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.793	-0.906	21.740	-0.848	-0.848	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.057	-0.013	16.107	0.075	0.075	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.007	-0.008	19.488	0.006	0.006	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.899	0.966	22.480	0.731	0.731	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.866	0.950	24.686	0.630	0.630	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.972	0.989	24.694	0.360	0.360	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.953	-0.991	24.309	-0.412	-0.412	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.024	-0.010	18.481	0.025	0.025	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.019	-0.045	22.494	0.008	0.008	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.045	0.012	17.773	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.895	-0.950	18.041	-0.634	-0.634	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.005	-0.007	18.896	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.029	0.023	15.370	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.690	-0.837	13.401	-1.827	-1.827	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.016	0.002	15.378	-0.106	-0.106	0.000	0.000	0.000	0.000
184	A	192	TRP	0	-0.008	-0.001	16.963	0.072	0.072	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.006	0.008	12.891	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.021	-0.001	14.429	-0.158	-0.158	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.018	0.009	15.514	0.066	0.066	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.048	-0.020	15.170	0.075	0.075	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.073	0.028	11.533	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.058	-0.025	14.370	0.093	0.093	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.005	-0.015	17.688	0.131	0.131	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.011	0.009	14.829	0.082	0.082	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.033	-0.027	14.985	0.076	0.076	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.027	-0.011	17.232	0.105	0.105	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.003	0.013	20.172	0.083	0.083	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.059	0.036	18.109	0.045	0.045	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.900	-0.935	18.572	-0.916	-0.916	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.037	-0.017	14.208	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.003	-0.001	18.311	0.085	0.085	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.035	0.001	19.760	0.161	0.161	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.848	-0.916	19.338	-1.251	-1.251	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.072	-0.077	18.750	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.006	0.030	19.346	0.117	0.117	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.044	-0.026	22.531	0.039	0.039	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.886	-0.954	25.315	-0.567	-0.567	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.078	-0.048	26.282	0.004	0.004	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.021	0.021	23.596	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.036	0.022	27.048	0.017	0.017	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.791	-0.907	25.155	-0.788	-0.788	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.057	-0.032	24.443	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.042	-0.031	26.337	0.039	0.039	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.824	-0.929	29.294	-0.539	-0.539	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.065	-0.021	25.916	0.034	0.034	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.895	0.959	28.416	0.648	0.648	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.967	-0.984	30.472	-0.427	-0.427	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.867	0.933	31.779	0.502	0.502	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.927	0.989	32.118	0.500	0.500	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.021	-0.021	29.437	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.006	0.010	31.062	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.019	-0.049	29.819	0.008	0.008	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.029	0.000	26.653	0.013	0.013	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.096	0.083	22.861	0.016	0.016	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.014	-0.016	22.651	0.023	0.023	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.865	0.961	27.024	0.545	0.545	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.807	0.903	23.449	0.871	0.871	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.044	0.013	22.895	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.803	-0.914	26.612	-0.384	-0.384	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.010	-0.025	28.626	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.087	-0.051	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.084	0.048	24.545	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.015	0.013	25.422	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.033	-0.014	27.264	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.011	-0.002	22.746	0.004	0.004	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.059	0.032	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.057	-0.034	24.457	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.758	0.859	26.879	0.491	0.491	0.000	0.000	0.000	0.000
237	A	245	ILE	0	-0.004	0.016	20.242	0.011	0.011	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.002	0.005	20.026	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.014	0.000	23.643	0.051	0.051	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.844	-0.942	25.172	-0.685	-0.685	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.016	-0.033	26.070	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.044	0.025	23.899	0.016	0.016	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.047	-0.030	25.606	0.004	0.004	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.053	-0.020	28.629	0.031	0.031	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.710	0.856	21.120	0.875	0.875	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.000	0.014	24.185	0.029	0.029	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.056	0.021	23.876	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.104	0.031	18.762	0.024	0.024	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.053	-0.035	23.144	0.026	0.026	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.867	-0.941	26.500	-0.331	-0.331	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.007	-0.004	21.323	0.018	0.018	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.952	0.980	21.760	0.356	0.356	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.901	0.988	26.211	0.320	0.320	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.808	-0.884	26.846	-0.460	-0.460	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.967	0.979	28.895	0.357	0.357	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.004	-0.007	21.288	0.020	0.020	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.036	0.020	21.436	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.072	-0.045	25.824	0.036	0.036	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.910	0.979	28.339	0.367	0.367	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.033	-0.006	28.165	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.901	-0.946	25.478	-0.241	-0.241	0.000	0.000	0.000	0.000

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