FMO DATABASE

FMODB ID: P3MLP

Calculation Name: 2X8E-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one | sulfate ion

Ligand 3-letter code: X8E | SO4

Ligand of Interest (LOI): X8E

Structure Source: PDB

PDB ID: 2X8E

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName	X8E
LigandFragmentNumber	262
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3709052.103853
FMO2-HF: Nuclear repulsion	3601854.007759
FMO2-HF: Total energy	-107198.096093
FMO2-MP2: Total energy	-107508.761725

3D Structure Molmil

Snapshot

Ligand structure

X8E

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.
-87.095	-58.462	37.108	-18.382	-47.360	-0.009

Interactive mode: IFIE and PIEDA for fragment #262(A:1271:X8E)

Summations of interaction energy for fragment #262(A:1271:X8E)

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.
-87.095	-58.462	37.108	-18.382	-47.36	0.009

Interaction energy analysis for fragmet #262(A:1271:X8E)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.011

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	0.794	0.873	11.038	-1.242	-1.242	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.888	-0.949	14.449	0.767	0.767	0.000	0.000	0.000	0.000
3	A	11	LEU	0	0.015	0.013	10.971	0.277	0.277	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.002	0.013	9.624	-0.207	-0.207	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.031	0.004	4.103	-0.302	-0.066	0.001	-0.036	-0.201	0.000
6	A	14	THR	0	-0.042	-0.022	7.565	0.290	0.290	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.037	-0.025	2.631	-6.183	-1.023	2.695	-1.799	-6.056	0.023
8	A	16	GLY	0	0.072	0.025	2.181	-10.127	-7.446	3.317	-2.308	-3.689	-0.011
9	A	17	GLU	-1	-0.949	-0.961	3.018	-1.787	-1.314	0.154	0.282	-0.909	-0.006
10	A	18	GLY	0	0.026	0.014	5.001	-1.224	-1.138	-0.001	-0.003	-0.082	0.000
11	A	19	ALA	0	-0.030	-0.019	7.799	0.554	0.554	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.033	-0.026	4.925	0.855	0.855	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.019	-0.005	8.158	0.473	0.473	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.865	-0.931	5.612	-1.512	-1.512	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.036	0.002	2.174	-2.083	-0.282	6.049	-1.794	-6.057	0.011
16	A	24	GLN	0	-0.008	0.001	4.949	-1.362	-1.137	-0.001	-0.020	-0.204	0.000
17	A	25	LEU	0	0.028	0.019	5.976	1.095	1.095	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.009	-0.002	7.480	-0.934	-0.934	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.052	0.030	9.878	0.310	0.310	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.064	-0.043	12.181	-0.384	-0.384	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.909	0.959	15.112	-1.017	-1.017	0.000	0.000	0.000	0.000
22	A	30	VAL	0	0.026	0.011	18.428	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.049	-0.040	15.693	0.000	0.000	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.952	-0.947	15.782	1.074	1.074	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.845	-0.924	10.965	2.161	2.161	0.000	0.000	0.000	0.000
26	A	34	ALA	0	-0.063	-0.037	8.840	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.017	-0.025	6.247	0.304	0.304	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.025	0.025	3.215	-1.945	-0.595	0.330	-0.468	-1.212	0.004
29	A	37	VAL	0	-0.026	-0.010	5.042	-1.065	-0.894	-0.001	-0.006	-0.164	0.000
30	A	38	LYS	1	0.881	0.947	4.488	-1.206	-0.999	-0.001	-0.009	-0.197	0.000
31	A	39	ILE	0	-0.018	-0.012	6.957	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.001	0.001	9.859	-0.312	-0.312	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.777	-0.869	12.112	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.046	-0.037	15.533	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.814	0.896	17.481	0.169	0.169	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.883	0.899	16.138	0.688	0.688	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.006	-0.016	19.105	0.028	0.028	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.034	-0.023	20.434	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.762	-0.824	15.438	-0.630	-0.630	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.010	0.012	14.963	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.013	-0.014	16.420	0.078	0.078	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.934	-0.979	18.486	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.027	-0.009	15.117	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.055	0.020	11.658	0.056	0.056	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.896	0.948	14.075	-0.234	-0.234	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.904	0.960	15.980	0.109	0.109	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.757	-0.871	7.972	0.739	0.739	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.015	0.005	12.442	0.138	0.138	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.107	-0.047	14.021	0.019	0.019	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.046	0.001	13.428	0.017	0.017	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.032	0.006	8.934	0.131	0.131	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.903	0.954	12.338	-0.462	-0.462	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.078	-0.018	14.869	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.033	0.009	11.317	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.025	-0.037	12.926	0.155	0.155	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.031	0.009	12.317	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.920	-0.947	11.603	0.673	0.673	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.007	0.003	11.626	0.029	0.029	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.055	-0.033	9.514	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.020	0.017	3.100	-0.806	-0.096	0.039	-0.164	-0.586	0.000
61	A	69	LYS	1	0.888	0.965	6.124	-1.014	-1.014	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.010	0.016	6.190	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.010	0.000	6.815	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.011	-0.018	10.452	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.017	-0.017	11.195	0.102	0.102	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.927	0.967	13.513	-0.968	-0.968	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.882	0.962	16.293	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.880	-0.954	18.203	0.524	0.524	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.023	0.025	20.026	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.073	-0.064	19.747	0.006	0.006	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.039	0.047	14.734	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.010	-0.007	13.441	0.110	0.110	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.067	0.043	11.450	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.033	-0.025	8.117	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.019	-0.015	7.718	0.479	0.479	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.012	-0.010	3.501	-0.975	-0.406	0.009	-0.120	-0.457	0.000
77	A	85	GLU	-1	-0.827	-0.930	3.838	1.241	1.656	0.001	-0.194	-0.222	-0.001
78	A	86	TYR	0	-0.029	-0.010	2.284	-16.515	-9.119	2.619	-3.942	-6.074	-0.010
79	A	87	CYS	0	-0.041	-0.002	1.909	-9.287	-10.859	7.981	-2.854	-3.555	0.030
80	A	88	SER	0	0.004	-0.018	2.338	-7.297	-4.837	2.603	-1.743	-3.320	-0.021
81	A	89	GLY	0	0.041	0.038	2.769	-1.182	-0.135	0.632	-0.596	-1.083	-0.014
82	A	90	GLY	0	0.004	0.009	2.529	-1.605	-0.540	5.201	-2.887	-3.379	0.002
83	A	91	GLU	-1	-0.905	-0.972	3.189	-14.769	-14.231	0.317	2.092	-2.947	-0.007
84	A	92	LEU	0	-0.001	-0.006	6.075	0.591	0.591	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.039	-0.029	7.665	0.445	0.445	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.877	-0.933	5.897	-4.392	-4.392	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.705	0.812	6.533	0.129	0.129	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.058	-0.012	12.046	0.223	0.223	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.918	-0.949	14.323	-0.826	-0.826	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.039	0.010	15.736	0.065	0.065	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.954	-0.984	18.556	-0.556	-0.556	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.003	0.009	20.342	0.084	0.084	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.023	-0.016	18.362	0.041	0.041	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.028	-0.014	14.672	0.021	0.021	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.015	0.013	18.286	0.012	0.012	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.832	-0.925	20.558	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.020	-0.014	21.954	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.892	-0.940	16.646	0.096	0.096	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.011	0.003	17.748	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.100	-0.076	19.224	0.018	0.018	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.882	0.930	13.223	-0.404	-0.404	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.058	0.022	12.247	0.051	0.051	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.009	0.001	16.520	0.017	0.017	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.039	-0.009	19.265	0.047	0.047	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.023	0.003	14.380	0.035	0.035	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.012	0.020	14.263	0.058	0.058	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.033	-0.036	16.365	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.042	-0.014	17.503	0.008	0.008	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.042	0.023	14.456	0.047	0.047	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.020	0.000	15.289	0.019	0.019	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.011	-0.007	17.465	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.015	0.026	14.694	0.020	0.020	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.022	-0.008	13.490	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.030	-0.031	17.529	0.015	0.015	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.017	-0.005	20.990	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.071	-0.025	16.837	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.027	-0.013	20.835	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.019	-0.021	14.893	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.044	-0.027	17.292	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.023	-0.028	8.417	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.807	0.884	13.099	0.266	0.266	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.847	-0.904	10.045	-1.720	-1.720	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.015	0.021	10.632	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.918	0.952	8.208	2.718	2.718	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.014	0.007	9.520	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.811	-0.897	5.415	-2.713	-2.713	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.097	-0.040	4.749	-2.045	-1.877	-0.001	-0.009	-0.158	0.000
128	A	136	LEU	0	-0.101	-0.060	6.686	1.143	1.143	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.043	0.030	2.620	-3.613	-1.417	5.087	-1.454	-5.830	0.006
130	A	138	LEU	0	0.022	0.015	5.331	0.063	0.063	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.819	-0.908	5.316	2.191	2.191	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.867	-0.943	7.020	2.314	2.314	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.847	0.922	8.145	-1.131	-1.131	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.724	-0.827	8.881	0.554	0.554	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.126	-0.054	10.341	-0.405	-0.405	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.039	0.026	9.922	0.228	0.228	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.796	0.888	6.786	-1.459	-1.459	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.011	0.000	8.414	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.041	0.024	3.202	0.850	1.876	0.079	-0.343	-0.761	0.003
140	A	148	ASP	-1	-0.855	-0.921	4.684	-2.359	-2.134	-0.001	-0.007	-0.217	0.000
141	A	149	PHE	0	0.038	-0.005	6.134	-0.478	-0.478	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.007	0.013	8.848	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.005	0.005	10.652	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.025	0.042	12.349	0.004	0.004	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.066	-0.051	14.027	0.036	0.036	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.004	0.008	17.606	0.010	0.010	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.013	0.011	20.633	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.917	0.962	23.052	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.007	0.002	24.236	0.025	0.025	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.007	-0.008	26.568	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.005	-0.004	28.693	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.945	0.993	29.670	0.017	0.017	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.842	-0.912	27.118	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.837	0.920	25.390	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.005	0.015	25.828	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.033	-0.015	21.134	0.004	0.004	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.009	-0.008	24.244	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.906	0.966	17.716	0.488	0.488	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.037	0.034	20.823	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.074	-0.043	15.804	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.078	0.053	13.960	0.075	0.075	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.007	-0.023	12.335	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.025	-0.020	14.756	0.068	0.068	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.072	0.044	15.741	0.075	0.075	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.025	0.002	13.029	0.110	0.110	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.010	-0.008	17.100	0.101	0.101	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.014	0.014	19.147	0.023	0.023	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.053	0.030	22.591	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.850	-0.926	25.114	-0.303	-0.303	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.041	-0.012	19.911	0.022	0.022	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.004	-0.017	23.053	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.817	0.932	25.930	0.359	0.359	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.881	0.946	28.821	0.224	0.224	0.000	0.000	0.000	0.000
174	A	182	ARG	1	1.019	1.012	28.332	0.176	0.176	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.962	-1.001	28.084	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.013	-0.008	22.450	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.030	25.899	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.035	-0.006	20.902	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.871	-0.934	21.383	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.011	-0.010	22.266	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.020	0.033	19.023	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.743	-0.857	17.168	-0.320	-0.320	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.046	-0.011	18.902	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.009	-0.001	20.161	0.032	0.032	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.057	0.038	15.530	0.014	0.014	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.062	-0.039	16.970	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.020	0.013	17.962	0.031	0.031	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.033	-0.010	17.270	0.007	0.007	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.036	0.006	13.843	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.047	-0.007	16.472	0.014	0.014	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.005	-0.023	19.673	0.045	0.045	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.015	0.013	16.087	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.023	-0.010	16.120	0.011	0.011	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.034	-0.015	18.341	0.073	0.073	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.005	0.008	21.182	0.039	0.039	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.031	0.015	18.458	0.012	0.012	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.890	-0.949	19.291	-0.680	-0.680	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.027	-0.023	15.141	0.048	0.048	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.016	-0.003	19.508	0.030	0.030	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.048	0.006	21.681	0.071	0.071	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.841	-0.919	20.766	-0.878	-0.878	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.052	-0.040	20.311	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.027	0.019	21.802	0.047	0.047	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.020	-0.029	24.970	0.038	0.038	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.833	-0.945	27.708	-0.337	-0.337	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.041	-0.004	30.381	0.024	0.024	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.023	-0.010	25.887	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.002	-0.004	29.357	0.024	0.024	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.807	-0.897	26.586	-0.507	-0.507	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.038	-0.029	26.620	0.024	0.024	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.054	-0.042	28.358	0.035	0.035	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.787	-0.883	31.226	-0.310	-0.310	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.087	-0.039	28.392	0.014	0.014	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.823	0.894	30.823	0.330	0.330	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.938	-0.952	32.967	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.889	0.938	33.911	0.212	0.212	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.849	0.939	33.740	0.296	0.296	0.000	0.000	0.000	0.000
218	A	226	THR	0	0.001	-0.014	31.093	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.032	-0.009	32.476	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.011	-0.020	31.042	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.006	0.015	26.752	0.032	0.032	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.062	0.030	23.401	0.014	0.014	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.003	-0.022	24.486	0.019	0.019	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.913	0.958	28.246	0.365	0.365	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.755	0.905	23.919	0.558	0.558	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.013	0.018	24.734	0.005	0.005	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.826	-0.908	27.896	-0.137	-0.137	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.023	-0.016	30.140	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.132	-0.067	30.816	0.005	0.005	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.085	0.042	26.277	0.009	0.009	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.047	0.040	27.172	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.047	-0.027	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.038	-0.012	25.305	0.006	0.006	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.044	0.021	22.978	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.058	-0.041	26.785	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.831	0.938	29.361	0.132	0.132	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.015	0.016	22.907	0.010	0.010	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.002	0.014	22.461	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.025	0.023	26.153	0.009	0.009	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.797	-0.892	28.293	-0.309	-0.309	0.000	0.000	0.000	0.000
241	A	249	ASN	0	0.014	-0.010	29.251	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.033	0.004	27.978	0.015	0.015	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.026	-0.016	29.406	0.005	0.005	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.051	-0.019	32.395	0.015	0.015	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.712	0.852	24.548	0.302	0.302	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.006	0.025	27.030	0.017	0.017	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.066	0.022	27.067	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.086	0.024	21.495	0.007	0.007	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.055	-0.044	25.724	0.013	0.013	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.903	-0.948	28.555	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.044	-0.007	24.006	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.917	0.962	23.092	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.958	0.993	27.780	0.024	0.024	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.802	-0.921	29.004	-0.119	-0.119	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.921	0.944	31.121	0.097	0.097	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.005	-0.009	22.783	0.016	0.016	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.048	0.035	23.258	0.006	0.006	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.048	-0.034	26.856	0.037	0.037	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.905	0.977	29.461	0.086	0.086	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.027	-0.011	28.305	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.908	-0.940	24.933	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1271:X8E)