FMO DATABASE

FMODB ID: P4KNX

Calculation Name: 2YDK-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(carbamoylamino)-5-phenyl-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide

ligand 3-letter code: YDK

PDB ID: 2YDK

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

Apendix: None

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
LigandResidueName	YDK
LigandFragmentNumber	262
LigandCharge	YDK=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3751322.876205
FMO2-HF: Nuclear repulsion	3643608.486945
FMO2-HF: Total energy	-107714.38926
FMO2-MP2: Total energy	-108025.818047

3D Structure

Snapshot

Ligand structure

YDK

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.
-386.973	-359.425	78.695	-36.292	-69.948	0.162

Interactive mode: IFIE and PIEDA for fragment #262(A:1277:YDK)

Summations of interaction energy for fragment #262(A:1277:YDK)

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.
-386.973	-359.425	78.695	-36.292	-69.948	-0.162

Interaction energy analysis for fragmet #262(A:1277:YDK)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.918

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	0.776	0.868	10.790	13.194	13.194	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.890	-0.953	14.726	-13.740	-13.740	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.012	0.001	11.509	-0.211	-0.211	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.029	0.025	10.211	-0.050	-0.050	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.011	0.004	5.733	0.988	0.988	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.032	0.022	6.625	0.945	0.945	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.080	-0.044	2.834	-3.990	-0.261	4.406	-1.458	-6.678	0.018
8	A	16	GLY	0	0.039	0.015	2.482	-13.011	-10.405	1.375	-1.525	-2.456	-0.005
9	A	17	GLU	-1	-0.958	-0.968	3.278	-23.335	-22.855	0.119	0.226	-0.826	-0.002
10	A	18	GLY	0	0.021	0.009	2.805	-11.281	-9.375	0.398	-0.913	-1.391	-0.011
11	A	19	ALA	0	0.000	-0.009	4.086	5.039	5.140	0.004	-0.007	-0.098	0.000
12	A	20	TYR	0	-0.080	-0.066	7.415	3.914	3.914	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.007	-0.003	7.558	3.143	3.143	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.819	-0.878	5.494	-28.142	-28.142	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.021	-0.007	2.649	-3.273	0.675	1.803	-1.558	-4.193	0.019
16	A	24	GLN	0	-0.035	-0.030	5.451	0.843	0.843	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.024	0.018	5.757	0.860	0.860	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.018	-0.008	7.517	0.206	0.206	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.062	0.026	9.442	0.169	0.169	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.057	-0.012	11.949	0.686	0.686	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.976	0.966	14.960	12.256	12.256	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.023	0.008	18.047	0.268	0.268	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.006	-0.018	15.676	0.111	0.111	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.926	-0.963	14.302	-11.913	-11.913	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.963	-0.970	10.743	-14.314	-14.314	0.000	0.000	0.000	0.000
26	A	34	ALA	0	-0.001	-0.005	7.571	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.034	-0.025	6.220	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.017	0.023	2.749	-1.355	0.211	1.760	-1.148	-2.178	0.013
29	A	37	VAL	0	-0.035	-0.025	4.835	-1.560	-1.387	0.000	-0.023	-0.150	0.000
30	A	38	LYS	1	0.809	0.872	4.670	43.321	43.634	-0.001	-0.012	-0.300	0.000
31	A	39	ILE	0	-0.029	-0.011	7.087	2.602	2.602	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.001	-0.003	8.355	-1.379	-1.379	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.834	-0.931	10.748	-15.281	-15.281	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.115	-0.049	13.677	0.064	0.064	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.799	0.880	15.700	14.121	14.121	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.965	1.006	10.375	22.316	22.316	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.029	0.003	12.492	0.455	0.455	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.017	0.007	14.444	0.770	0.770	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.879	-0.937	15.696	-15.736	-15.736	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.045	-0.042	15.852	0.216	0.216	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.000	0.014	10.834	-1.217	-1.217	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.840	-0.907	6.366	-36.698	-36.698	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.014	0.009	10.220	1.938	1.938	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.119	0.046	10.571	0.317	0.317	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.900	0.947	12.921	15.680	15.680	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.927	0.957	14.813	17.218	17.218	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.754	-0.827	7.820	-33.737	-33.737	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.011	0.010	11.801	0.167	0.167	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.111	-0.067	12.994	0.711	0.711	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.027	-0.001	12.363	1.108	1.108	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.029	0.001	8.109	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.885	0.946	11.262	16.024	16.024	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.071	-0.025	14.148	0.776	0.776	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.038	0.011	10.117	0.695	0.695	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.033	-0.032	12.616	-0.275	-0.275	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.037	0.012	12.005	0.046	0.046	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.928	-0.950	11.114	-16.582	-16.582	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.002	-0.009	10.939	0.638	0.638	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.063	-0.022	8.441	-1.661	-1.661	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.003	0.009	2.344	1.134	1.601	0.978	-0.361	-1.083	0.000
61	A	69	LYS	1	0.918	0.952	5.495	18.075	18.075	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.005	-0.005	5.485	-1.005	-1.005	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.011	-0.004	6.414	1.336	1.336	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.012	0.004	9.728	1.374	1.374	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.036	-0.019	10.542	-0.786	-0.786	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.900	0.950	12.946	14.173	14.173	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.868	0.940	15.363	12.399	12.399	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.843	-0.913	17.905	-12.405	-12.405	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.004	0.000	19.593	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.038	0.006	18.875	0.157	0.157	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.062	0.048	14.017	-0.585	-0.585	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.040	-0.042	13.579	1.128	1.128	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.053	0.034	11.665	-1.135	-1.135	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.027	-0.029	7.759	1.543	1.543	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.022	-0.005	7.496	-0.631	-0.631	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.019	-0.001	3.061	-0.391	0.606	0.202	-0.331	-0.868	0.002
77	A	85	GLU	-1	-0.783	-0.894	3.720	-21.667	-20.624	0.005	-0.425	-0.623	-0.001
78	A	86	TYR	0	0.024	0.016	1.749	-21.605	-22.235	18.137	-7.682	-9.825	-0.018
79	A	87	CYS	0	-0.039	-0.012	1.843	-9.141	-13.284	10.722	-2.117	-4.463	0.024
80	A	88	SER	0	0.021	-0.008	2.300	-7.604	-5.548	3.969	-2.018	-4.006	-0.027
81	A	89	GLY	0	0.027	0.024	2.742	-3.457	-1.885	0.572	-0.890	-1.253	-0.013
82	A	90	GLY	0	0.024	0.003	2.657	-2.015	-0.395	4.953	-2.790	-3.783	0.006
83	A	91	GLU	-1	-0.870	-0.961	2.535	-92.890	-88.020	1.521	-0.726	-5.665	-0.046
84	A	92	LEU	0	0.001	-0.018	5.592	5.016	5.016	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.043	-0.025	6.654	3.807	3.807	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.868	-0.929	5.226	-34.665	-34.665	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.701	0.818	6.776	26.378	26.378	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.081	-0.029	10.813	2.062	2.062	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.893	-0.941	13.090	-16.685	-16.685	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.003	-0.006	13.799	0.543	0.543	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.962	-0.982	16.763	-14.695	-14.695	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.077	-0.046	18.888	1.065	1.065	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.036	-0.008	17.233	0.340	0.340	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.013	-0.001	13.724	-0.461	-0.461	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.019	0.006	17.555	0.605	0.605	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.815	-0.925	19.964	-13.094	-13.094	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.027	-0.001	21.646	-0.400	-0.400	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.881	-0.923	16.479	-16.207	-16.207	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.021	0.002	17.190	-0.912	-0.912	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.108	-0.079	17.919	-0.613	-0.613	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.893	0.943	14.022	17.307	17.307	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.037	0.006	12.250	-0.580	-0.580	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.029	0.007	15.161	-0.630	-0.630	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.045	-0.032	16.761	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.022	0.017	14.621	-0.891	-0.891	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.011	0.007	11.142	-0.487	-0.487	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.037	-0.021	14.158	0.434	0.434	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.032	0.000	16.762	0.392	0.392	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.058	0.023	13.724	0.455	0.455	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.003	-0.011	13.474	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.036	-0.028	15.731	0.968	0.968	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.003	0.018	14.100	0.603	0.603	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.012	0.007	12.318	0.579	0.579	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.024	-0.031	16.426	1.462	1.462	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.003	0.003	19.648	0.853	0.853	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.048	-0.017	16.004	0.771	0.771	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.045	-0.013	20.573	0.114	0.114	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.027	-0.021	14.588	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.034	-0.041	15.670	0.105	0.105	0.000	0.000	0.000	0.000
120	A	128	HIS	0	-0.009	-0.028	6.836	4.309	4.309	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.826	0.876	11.003	19.812	19.812	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.808	-0.894	6.112	-40.574	-40.574	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.003	0.007	7.124	-5.442	-5.442	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.906	0.932	4.177	51.198	51.340	0.000	-0.007	-0.134	0.000
125	A	133	PRO	0	0.023	0.017	6.134	-4.554	-4.554	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.783	-0.890	2.520	-46.621	-45.472	0.369	-0.510	-1.007	-0.002
127	A	135	ASN	0	-0.141	-0.065	2.001	-62.998	-60.864	9.433	-5.157	-6.409	-0.065
128	A	136	LEU	0	-0.058	-0.025	3.210	11.197	11.344	0.016	0.096	-0.259	0.000
129	A	137	LEU	0	0.017	0.015	2.275	-5.300	-2.829	5.950	-1.743	-6.677	0.007
130	A	138	LEU	0	0.003	0.016	5.966	3.808	3.808	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.799	-0.903	5.615	-19.323	-19.323	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.883	-0.948	7.649	-17.330	-17.330	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.834	0.913	8.488	15.473	15.473	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.757	-0.836	9.341	-19.882	-19.882	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.116	-0.051	10.819	0.636	0.636	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.027	0.017	10.056	-1.341	-1.341	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.855	0.924	6.277	23.650	23.650	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.023	-0.008	7.308	-4.639	-4.639	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.028	0.010	3.160	6.799	7.531	0.013	-0.223	-0.523	0.000
140	A	148	ASP	-1	-0.792	-0.871	1.798	-99.178	-101.180	11.992	-4.982	-5.008	-0.061
141	A	149	PHE	0	0.042	0.006	4.961	3.166	3.267	-0.001	-0.008	-0.092	0.000
142	A	150	GLY	0	0.053	0.025	7.446	3.794	3.794	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.001	0.009	8.842	3.270	3.270	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.039	0.063	10.983	2.054	2.054	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.105	-0.081	12.538	1.709	1.709	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.027	0.023	16.353	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.021	-0.012	19.007	0.410	0.410	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.877	0.958	21.620	13.886	13.886	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.026	0.012	23.822	-0.454	-0.454	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.016	0.002	26.288	0.283	0.283	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.001	-0.010	27.253	-0.558	-0.558	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.903	0.946	28.812	9.841	9.841	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.816	-0.882	25.065	-12.686	-12.686	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.802	0.915	20.457	14.817	14.817	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.038	0.030	24.532	-0.495	-0.495	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.086	-0.045	18.624	-0.191	-0.191	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.111	0.050	21.427	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.817	0.904	17.290	14.968	14.968	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.034	0.020	17.336	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.063	-0.028	12.451	0.300	0.300	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.079	0.035	10.357	0.332	0.332	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.057	-0.013	7.730	0.344	0.344	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.052	0.015	10.154	0.410	0.410	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.064	0.039	11.846	0.867	0.867	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.005	-0.014	9.951	0.642	0.642	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.055	-0.013	13.358	0.442	0.442	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.042	0.015	15.420	0.796	0.796	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.041	0.028	18.872	0.059	0.059	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.778	-0.894	21.588	-14.038	-14.038	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.027	-0.005	16.650	0.462	0.462	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.025	0.017	19.185	0.184	0.184	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.871	0.949	22.720	12.273	12.273	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.884	0.942	25.021	11.427	11.427	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.979	0.976	24.767	10.068	10.068	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.950	-0.976	24.499	-11.441	-11.441	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.012	-0.005	19.400	0.426	0.426	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.008	-0.031	23.586	0.052	0.052	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.016	0.000	19.016	-0.370	-0.370	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.882	-0.946	18.737	-14.554	-14.554	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.035	0.002	19.199	-0.616	-0.616	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.030	0.032	15.835	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.691	-0.813	13.922	-22.725	-22.725	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.024	-0.011	15.291	-0.776	-0.776	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.034	0.015	16.481	0.498	0.498	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.006	0.015	12.058	-0.207	-0.207	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.062	-0.028	13.450	-1.230	-1.230	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.029	0.021	14.537	0.157	0.157	0.000	0.000	0.000	0.000
188	A	196	ILE	0	0.002	0.015	13.774	0.542	0.542	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.021	-0.003	10.328	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.043	-0.009	13.073	0.164	0.164	0.000	0.000	0.000	0.000
191	A	199	THR	0	0.002	-0.020	16.405	0.993	0.993	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.004	0.007	13.368	0.698	0.698	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.032	-0.018	13.660	0.129	0.129	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.019	-0.013	15.836	0.760	0.760	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.000	0.013	18.696	0.824	0.824	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.048	0.033	16.212	0.494	0.494	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.855	-0.925	16.853	-15.157	-15.157	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.039	-0.024	12.045	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.003	-0.001	16.436	0.723	0.723	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.033	0.005	18.441	1.228	1.228	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.845	-0.914	17.143	-17.363	-17.363	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.037	-0.039	16.670	-1.173	-1.173	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.019	0.027	18.168	0.903	0.903	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.023	-0.041	21.251	0.556	0.556	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.939	-0.990	24.089	-11.239	-11.239	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.018	-0.009	25.953	0.065	0.065	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.011	0.019	22.804	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.010	-0.008	25.236	0.219	0.219	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.808	-0.906	23.218	-12.771	-12.771	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.023	-0.017	23.060	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.066	-0.042	24.781	0.340	0.340	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.816	-0.907	27.524	-10.700	-10.700	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.059	-0.020	24.772	0.288	0.288	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.920	0.964	27.260	11.703	11.703	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-1.005	-1.005	29.240	-9.445	-9.445	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.857	0.929	30.403	10.704	10.704	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.935	0.991	30.485	9.996	9.996	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.021	-0.027	28.031	-0.210	-0.210	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.032	0.018	29.604	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.023	-0.011	28.312	0.206	0.206	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.002	0.009	24.051	0.022	0.022	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.074	0.033	20.602	0.286	0.286	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.015	-0.011	21.141	0.051	0.051	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.912	0.960	25.470	11.154	11.154	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.772	0.895	21.433	15.170	15.170	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.038	0.004	21.505	-0.193	-0.193	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.790	-0.893	25.390	-10.440	-10.440	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.018	-0.029	27.358	-0.295	-0.295	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.127	-0.044	28.700	0.038	0.038	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.043	0.026	23.474	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.039	0.025	24.417	-0.336	-0.336	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.032	-0.016	26.020	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.019	-0.006	21.819	0.164	0.164	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.025	0.006	19.665	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.009	-0.009	23.300	-0.150	-0.150	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.791	0.905	26.062	11.635	11.635	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.019	0.015	19.326	0.053	0.053	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.025	0.000	18.763	-0.226	-0.226	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.011	0.006	22.636	0.585	0.585	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.907	-0.969	24.714	-11.902	-11.902	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.005	-0.011	25.711	-0.390	-0.390	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.042	0.016	23.952	0.103	0.103	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.043	-0.031	25.636	0.008	0.008	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.064	-0.029	28.728	0.262	0.262	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.698	0.841	20.944	14.437	14.437	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.024	0.009	23.522	0.193	0.193	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.066	0.030	23.727	-0.611	-0.611	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.081	0.021	18.941	0.189	0.189	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.047	-0.037	22.946	0.139	0.139	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.827	-0.917	26.392	-10.459	-10.459	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.007	-0.001	20.645	0.250	0.250	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.944	0.979	22.355	13.713	13.713	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.871	0.954	25.777	10.547	10.547	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.823	-0.900	26.049	-11.625	-11.625	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.953	0.958	28.201	9.838	9.838	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.006	0.003	20.646	0.122	0.122	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.051	0.022	20.728	-0.428	-0.428	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.060	-0.034	25.084	-0.288	-0.288	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.900	0.971	27.622	11.191	11.191	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.012	0.011	27.777	-0.366	-0.366	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.920	-0.949	24.749	-10.952	-10.952	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1277:YDK)