FMO DATABASE

FMODB ID: XM2ZP

Calculation Name: 2YM8-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: (r)-5-(8-chloroisoquinolin-3-ylamino)-3-(1-(dimethylamino)propan-2-yloxy)pyrazine-2-carbonitrile

ligand 3-letter code: YM8

PDB ID: 2YM8

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	YM8=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3754189.179088
FMO2-HF: Nuclear repulsion	3646303.472837
FMO2-HF: Total energy	-107885.706251
FMO2-MP2: Total energy	-108197.617374

3D Structure

Snapshot

Ligand structure

YM8

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.
-341.601	-300.610	59.637	-29.649	-70.979	0.058

Interactive mode: IFIE and PIEDA for fragment #262(A:1271:YM8)

Summations of interaction energy for fragment #262(A:1271:YM8)

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.
-341.601	-300.61	59.637	-29.649	-70.979	-0.058

Interaction energy analysis for fragmet #262(A:1271:YM8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 1.001

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	0.761	0.863	10.745	15.901	15.901	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.817	-0.899	14.604	-14.285	-14.285	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.034	-0.024	10.696	-0.864	-0.864	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.001	0.006	10.008	0.596	0.596	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.018	0.001	5.897	1.267	1.267	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.028	-0.005	6.593	-0.329	-0.329	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.088	-0.026	2.924	-5.050	-0.123	1.950	-1.363	-5.515	0.014
8	A	16	GLY	0	0.041	-0.006	2.286	-11.655	-10.177	2.910	-1.974	-2.413	-0.003
9	A	17	GLU	-1	-0.981	-0.946	3.017	-28.238	-28.155	0.128	0.784	-0.996	-0.010
10	A	18	GLY	0	0.100	0.046	4.582	-1.317	-1.207	-0.001	-0.007	-0.103	0.000
11	A	19	ALA	0	-0.033	-0.022	5.382	4.295	4.295	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.030	-0.029	6.917	4.505	4.505	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.040	-0.036	7.025	3.289	3.289	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.816	-0.918	6.105	-33.305	-33.305	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.025	-0.014	2.384	0.879	3.981	1.578	-0.950	-3.729	0.007
16	A	24	GLN	0	0.068	0.033	4.522	-2.155	-1.874	-0.001	-0.008	-0.272	0.000
17	A	25	LEU	0	-0.011	-0.006	5.355	-0.220	-0.220	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.037	-0.022	7.301	2.129	2.129	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.074	0.026	9.297	-0.619	-0.619	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.077	-0.022	11.565	1.473	1.473	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.002	0.991	14.661	11.829	11.829	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.072	-0.031	17.726	0.477	0.477	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.016	-0.059	15.655	0.147	0.147	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.913	-0.948	14.094	-13.688	-13.688	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.918	-0.924	11.849	-15.999	-15.999	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	0.013	6.805	0.064	0.064	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.055	-0.033	6.066	-0.245	-0.245	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.026	0.013	2.797	-1.545	0.130	0.719	-0.599	-1.796	0.003
29	A	37	VAL	0	-0.027	-0.016	4.758	1.696	1.931	-0.001	-0.010	-0.224	0.000
30	A	38	LYS	1	0.848	0.899	2.131	9.889	10.480	4.065	-2.024	-2.632	0.033
31	A	39	ILE	0	0.025	0.013	6.819	2.995	2.995	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.010	-0.025	7.727	-0.917	-0.917	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.741	-0.853	10.671	-13.519	-13.519	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.007	0.033	11.075	1.208	1.208	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.934	0.966	9.533	20.709	20.709	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.757	0.858	13.914	15.052	15.052	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.021	0.019	16.843	0.650	0.650	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.073	-0.033	15.595	0.458	0.458	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.912	-0.949	18.577	-12.026	-12.026	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.021	-0.008	14.792	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.031	-0.006	16.817	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.968	-0.997	16.506	-12.913	-12.913	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.080	-0.061	10.149	-1.224	-1.224	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.106	0.052	8.222	0.151	0.151	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.984	0.981	10.497	12.731	12.731	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.936	0.970	12.161	15.669	15.669	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.770	-0.848	4.175	-17.539	-17.292	0.005	-0.057	-0.195	0.000
48	A	56	ILE	0	-0.003	0.011	8.743	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.085	-0.049	10.374	0.321	0.321	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.047	0.005	10.152	0.385	0.385	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.011	-0.012	5.802	-0.938	-0.938	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.867	0.949	9.977	13.575	13.575	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.081	-0.026	13.451	0.499	0.499	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.049	-0.007	9.329	0.305	0.305	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.036	-0.037	12.201	-0.689	-0.689	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.040	0.022	11.932	0.057	0.057	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.924	-0.956	11.345	-17.199	-17.199	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.021	-0.022	11.279	0.331	0.331	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.055	-0.026	8.629	-1.334	-1.334	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.032	-0.002	2.541	-1.133	0.290	1.028	-0.531	-1.919	0.003
61	A	69	LYS	1	0.947	0.973	5.514	21.505	21.505	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.011	0.011	5.507	-1.418	-1.418	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.020	-0.012	6.397	0.817	0.817	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.012	0.004	9.730	1.338	1.338	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.040	-0.025	10.408	-0.629	-0.629	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.940	0.968	12.581	14.936	14.936	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.936	0.973	14.369	11.563	11.563	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.831	-0.882	16.783	-12.917	-12.917	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.070	-0.052	18.741	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.004	-0.032	18.733	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.055	0.042	13.441	-0.430	-0.430	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.100	-0.050	11.323	0.957	0.957	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.036	0.026	10.644	-1.099	-1.099	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.018	-0.023	6.161	1.231	1.231	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.035	-0.003	7.379	-1.286	-1.286	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.035	0.008	2.595	-0.607	1.064	2.620	-0.892	-3.399	0.008
77	A	85	GLU	-1	-0.740	-0.876	3.884	-27.780	-26.998	0.006	-0.207	-0.580	-0.001
78	A	86	TYR	0	-0.010	-0.007	2.231	-28.205	-19.934	7.246	-5.371	-10.145	-0.035
79	A	87	CYS	0	-0.022	-0.018	1.969	-4.664	-7.302	11.707	-3.427	-5.642	0.026
80	A	88	SER	0	0.005	-0.013	2.595	-7.246	-5.797	3.491	-1.633	-3.307	-0.016
81	A	89	GLY	0	0.049	0.036	3.884	1.022	1.172	0.076	0.318	-0.543	-0.002
82	A	90	GLY	0	0.008	0.005	3.025	-0.604	0.811	1.144	-0.908	-1.652	0.002
83	A	91	GLU	-1	-0.886	-0.969	2.690	-95.678	-88.479	0.776	-3.462	-4.513	-0.041
84	A	92	LEU	0	0.007	-0.008	5.752	4.923	4.923	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.037	-0.026	7.181	4.040	4.040	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.876	-0.929	6.069	-34.819	-34.819	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.685	0.808	7.649	28.070	28.070	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.063	-0.018	11.567	2.055	2.055	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.902	-0.947	14.098	-16.401	-16.401	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.005	-0.009	15.162	0.662	0.662	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.949	-0.992	17.925	-13.078	-13.078	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.050	-0.014	20.007	0.898	0.898	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.047	-0.022	17.627	0.313	0.313	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.030	-0.010	13.801	-0.693	-0.693	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.023	0.012	18.594	0.711	0.711	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.800	-0.903	20.635	-12.966	-12.966	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.023	0.000	21.555	-0.400	-0.400	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.871	-0.928	17.263	-16.363	-16.363	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.022	0.001	16.879	-0.963	-0.963	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.094	-0.075	17.439	-0.649	-0.649	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.910	0.973	14.221	18.234	18.234	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.018	-0.007	12.993	-0.525	-0.525	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.022	-0.003	14.364	-0.603	-0.603	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.062	-0.048	16.327	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.001	0.005	14.566	-1.006	-1.006	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.036	0.020	10.721	-0.309	-0.309	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.027	-0.016	13.529	0.556	0.556	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.041	-0.002	16.742	0.638	0.638	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.059	0.023	13.434	0.459	0.459	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.003	-0.013	13.224	0.403	0.403	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.017	-0.020	15.169	0.968	0.968	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.001	0.021	13.918	0.602	0.602	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.005	0.000	11.440	0.651	0.651	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.037	-0.038	15.712	1.314	1.314	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.008	0.006	18.782	0.789	0.789	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.072	-0.028	15.045	0.705	0.705	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.042	-0.016	18.846	0.129	0.129	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.009	-0.018	12.540	0.108	0.108	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.045	-0.043	14.967	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.017	-0.004	6.724	3.434	3.434	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.825	0.900	10.952	16.694	16.694	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.812	-0.899	6.659	-32.618	-32.618	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.009	0.008	7.194	-4.471	-4.471	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.901	0.939	4.760	42.370	42.443	-0.001	-0.001	-0.071	0.000
125	A	133	PRO	0	0.021	0.014	6.435	-3.813	-3.813	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.801	-0.897	3.142	-42.350	-41.870	0.034	-0.123	-0.391	0.000
127	A	135	ASN	0	-0.110	-0.053	2.099	-42.686	-42.533	8.739	-3.790	-5.103	-0.043
128	A	136	LEU	0	-0.069	-0.030	3.146	8.630	8.297	-0.005	0.588	-0.251	0.000
129	A	137	LEU	0	0.003	-0.001	2.478	-7.549	-5.261	6.779	-1.375	-7.691	0.002
130	A	138	LEU	0	0.003	0.019	6.007	5.158	5.158	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.792	-0.880	5.638	-23.840	-23.840	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.853	-0.938	7.208	-21.518	-21.518	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.850	0.926	8.801	17.186	17.186	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.757	-0.853	10.050	-21.463	-21.463	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.133	-0.067	10.882	1.210	1.210	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.028	0.021	9.493	-1.925	-1.925	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.808	0.894	6.879	26.327	26.327	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.009	0.004	6.929	-4.422	-4.422	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.028	0.003	2.668	0.915	3.647	2.895	-1.605	-4.022	-0.007
140	A	148	ASP	-1	-0.872	-0.926	2.670	-47.212	-43.450	1.643	-2.008	-3.397	0.001
141	A	149	PHE	0	0.036	0.000	3.473	-0.407	-1.022	0.107	0.986	-0.478	0.001
142	A	150	GLY	0	0.014	0.016	5.526	1.982	1.982	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.032	-0.016	7.151	1.712	1.712	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.016	0.037	9.307	1.249	1.249	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.071	-0.053	11.130	1.112	1.112	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.005	0.015	14.523	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.022	-0.004	17.509	0.334	0.334	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.880	0.955	20.141	12.702	12.702	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.014	-0.001	21.311	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.007	-0.001	23.770	0.238	0.238	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.001	-0.003	26.140	0.026	0.026	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.945	0.979	26.818	9.149	9.149	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.844	-0.901	24.130	-11.704	-11.704	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.867	0.926	22.665	11.368	11.368	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.038	0.031	23.099	-0.446	-0.446	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.041	-0.014	18.141	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.059	0.011	21.808	0.034	0.034	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.897	0.965	18.557	13.011	13.011	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.068	0.032	18.007	-0.430	-0.430	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.082	-0.043	12.825	-0.221	-0.221	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.098	0.062	10.556	0.744	0.744	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.003	-0.017	8.668	-1.054	-1.054	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.007	0.000	11.234	0.420	0.420	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.079	0.042	12.636	0.695	0.695	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.044	-0.002	10.553	0.528	0.528	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.066	-0.015	13.634	0.437	0.437	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.055	0.020	15.543	0.654	0.654	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.016	0.012	18.928	0.069	0.069	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.776	-0.876	21.566	-12.952	-12.952	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.054	-0.007	16.528	0.408	0.408	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.020	0.001	18.942	0.078	0.078	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.838	0.941	22.254	12.063	12.063	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.876	0.946	24.800	10.776	10.776	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.975	0.990	24.901	9.264	9.264	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.964	-0.993	24.949	-10.456	-10.456	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.008	-0.006	19.098	0.143	0.143	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.015	-0.037	23.179	0.072	0.072	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.025	0.002	18.668	-0.366	-0.366	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.849	-0.938	18.656	-13.357	-13.357	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.017	0.001	19.207	-0.603	-0.603	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.022	0.023	15.644	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.694	-0.819	14.003	-19.913	-19.913	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.027	-0.003	15.377	-0.790	-0.790	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.023	0.006	16.598	0.327	0.327	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.014	0.005	12.432	-0.408	-0.408	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.052	-0.020	13.767	-1.192	-1.192	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.029	0.016	14.745	0.034	0.034	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.032	-0.006	14.293	0.307	0.307	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.037	0.006	10.687	-0.361	-0.361	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.040	-0.009	13.475	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.005	-0.020	16.584	0.785	0.785	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.001	0.008	13.919	0.461	0.461	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.047	-0.018	13.803	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.020	-0.014	16.120	0.603	0.603	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.006	0.009	19.111	0.783	0.783	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.061	0.039	17.125	0.382	0.382	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.858	-0.916	17.257	-14.334	-14.334	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.022	-0.022	12.986	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.008	0.000	17.398	0.629	0.629	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.032	0.001	18.779	1.110	1.110	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.851	-0.913	18.167	-15.902	-15.902	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.057	-0.059	17.541	-0.503	-0.503	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.018	0.039	18.485	0.776	0.776	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.000	-0.030	21.576	0.637	0.637	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.806	-0.920	24.499	-10.540	-10.540	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.094	-0.032	26.131	0.212	0.212	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.022	-0.002	23.513	-0.221	-0.221	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.030	0.017	25.946	0.173	0.173	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.808	-0.906	23.886	-12.040	-12.040	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.094	-0.066	23.443	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.005	-0.015	25.293	0.280	0.280	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.809	-0.916	28.362	-10.050	-10.050	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.061	-0.024	25.188	0.246	0.246	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.799	0.892	27.337	10.850	10.850	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.977	-0.985	29.608	-8.831	-8.831	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.879	0.933	30.813	9.755	9.755	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.892	0.976	31.192	9.554	9.554	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.052	-0.040	28.745	-0.176	-0.176	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.010	-0.001	30.449	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.007	-0.009	29.178	0.139	0.139	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.005	0.024	25.133	0.012	0.012	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.073	0.023	21.541	0.236	0.236	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.006	-0.017	21.913	0.009	0.009	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.914	0.971	26.135	10.268	10.268	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.774	0.881	22.404	14.552	14.552	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.025	0.008	22.003	-0.228	-0.228	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.801	-0.903	25.666	-10.218	-10.218	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.023	-0.012	27.457	-0.145	-0.145	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.135	-0.056	28.616	0.067	0.067	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.081	0.034	23.332	0.038	0.038	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.018	0.022	24.550	-0.231	-0.231	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.016	-0.011	26.316	0.052	0.052	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.030	-0.006	21.765	0.163	0.163	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.030	0.009	20.057	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.023	-0.022	23.668	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.772	0.884	26.214	11.159	11.159	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.009	0.006	19.604	0.077	0.077	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.016	0.008	19.346	-0.155	-0.155	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.007	0.012	23.019	0.506	0.506	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.781	-0.884	24.934	-11.202	-11.202	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.009	-0.013	25.715	-0.336	-0.336	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.060	0.023	23.960	0.061	0.061	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.037	-0.029	25.616	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.069	-0.032	28.714	0.256	0.256	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.687	0.831	21.066	13.277	13.277	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.012	0.017	23.639	0.143	0.143	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.068	0.028	23.883	-0.530	-0.530	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.080	0.024	18.784	0.198	0.198	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.020	-0.027	22.756	0.057	0.057	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.819	-0.914	26.031	-10.004	-10.004	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.002	0.005	20.619	0.169	0.169	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.880	0.950	21.770	13.377	13.377	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.860	0.951	25.424	10.144	10.144	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.780	-0.873	25.798	-11.227	-11.227	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.960	0.989	27.932	9.482	9.482	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.011	-0.016	20.171	0.108	0.108	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.029	0.020	20.132	-0.484	-0.484	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.074	-0.067	24.676	-0.180	-0.180	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.903	0.971	27.183	11.072	11.072	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.011	0.002	27.003	-0.375	-0.375	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.915	-0.943	24.270	-11.725	-11.725	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1271:YM8)