FMO DATABASE

FMODB ID: 9GG22

Calculation Name: 4FKS-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-[(4-{[(z)-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide

ligand 3-letter code: 46K

PDB ID: 4FKS

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2022-02-16

Reference: K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.

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. 1.20191219

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4531777.149608
FMO2-HF: Nuclear repulsion	4413136.294115
FMO2-HF: Total energy	-118640.855492
FMO2-MP2: Total energy	-118989.447064

3D Structure

Snapshot

Ligand structure

46K

Ligand Interaction

Ligand binding energy (frag 1-296 : frag 297)

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.
-113.3834	-82.0610	69.4146	-29.2041	-71.5329	-0.0151

Interactive mode: IFIE and PIEDA for fragment #297(A:301:46K)

Summations of interaction energy for fragment #297(A:301:46K)

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.
-117.298	-85.98	69.415	-29.201	-71.533	0.013

Interaction energy analysis for fragmet #297(A:301:46K)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.016

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	1	MET	0	0.019	0.001	12.543	-0.016	-0.016	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.872	-0.927	16.626	-0.391	-0.391	0.000	0.000	0.000	0.000
3	A	3	ASN	0	0.013	0.003	16.308	0.032	0.032	0.000	0.000	0.000	0.000
4	A	4	PHE	0	-0.018	-0.004	10.990	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.008	0.006	14.127	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.917	0.961	11.952	0.424	0.424	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.042	-0.018	9.305	0.112	0.112	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.906	-0.957	4.928	-1.933	-1.933	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.769	0.893	6.251	0.289	0.289	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.003	-0.011	2.563	-4.937	-0.515	2.879	-1.498	-5.804	0.013
11	A	11	GLY	0	0.046	0.017	3.607	-5.420	-3.915	0.100	-0.382	-1.222	-0.001
12	A	12	GLU	-1	-0.825	-0.898	5.431	0.600	0.749	-0.001	-0.009	-0.139	0.000
13	A	13	GLY	0	0.016	0.008	3.697	-0.554	-0.527	0.002	-0.044	0.015	0.000
14	A	14	THR	0	0.016	0.001	4.542	0.529	0.650	-0.001	-0.008	-0.112	0.000
15	A	15	TYR	0	0.048	0.016	5.786	0.058	0.058	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.018	0.004	6.457	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.106	-0.038	5.722	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	-0.008	2.829	-3.038	-0.076	2.170	-0.951	-4.181	0.008
19	A	19	TYR	0	-0.013	-0.018	6.044	-1.259	-1.051	-0.001	-0.006	-0.201	0.000
20	A	20	LYS	1	1.012	1.034	5.270	1.687	1.687	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.022	-0.025	6.997	0.116	0.116	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.938	0.974	9.389	0.404	0.404	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.015	0.005	11.744	0.136	0.136	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.870	0.913	13.453	0.431	0.431	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.009	0.017	16.681	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.036	0.008	13.920	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.038	-0.004	15.727	0.027	0.027	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.914	-0.955	9.644	-1.181	-1.181	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.056	-0.029	7.051	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.027	0.012	5.829	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.012	-0.004	2.506	-0.832	0.293	3.257	-1.332	-3.049	0.009
32	A	32	LEU	0	-0.038	-0.014	4.484	-1.087	-0.769	0.000	-0.043	-0.274	0.000
33	A	33	LYS	1	0.856	0.934	2.105	-17.224	-18.754	8.230	-2.605	-4.095	0.032
34	A	34	LYS	1	0.778	0.872	6.736	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.021	0.023	7.434	0.120	0.120	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.833	0.881	10.695	0.108	0.108	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.038	0.020	13.599	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.768	-0.860	10.192	-0.224	-0.224	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.015	-0.005	10.542	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.887	-0.927	12.742	-0.219	-0.219	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.012	-0.022	15.876	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.793	-0.876	15.894	-0.220	-0.220	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.012	0.001	18.947	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.042	-0.012	17.378	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.027	0.016	16.939	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.032	-0.018	18.148	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.012	-0.012	18.174	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.035	0.027	14.017	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.012	14.101	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.958	0.976	15.197	0.252	0.252	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.813	-0.876	13.746	-0.439	-0.439	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.028	-0.003	8.905	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.069	-0.050	11.451	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.006	0.018	14.132	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.013	8.500	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.944	0.980	10.693	0.688	0.688	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.949	-0.965	11.711	-0.665	-0.665	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.060	-0.011	10.884	0.086	0.086	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.056	-0.030	11.143	-0.380	-0.380	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.061	0.022	11.460	0.102	0.102	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.002	-0.004	11.298	-0.212	-0.212	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.028	-0.028	11.361	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.012	0.003	7.749	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.039	-0.016	2.552	-1.771	-0.450	1.013	-0.415	-1.919	0.001
65	A	65	LYS	1	0.982	0.994	5.508	1.676	1.676	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.014	-0.007	5.280	-1.418	-1.418	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.071	-0.042	6.675	0.513	0.513	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.866	-0.942	8.587	-0.699	-0.699	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.050	-0.019	9.290	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.013	0.006	11.691	0.086	0.086	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.022	0.012	13.728	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.020	-0.004	16.152	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.817	-0.899	18.217	-0.268	-0.268	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.020	-0.001	19.667	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.851	0.922	15.334	0.302	0.302	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.043	0.029	11.063	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.011	-0.024	10.110	0.115	0.115	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.010	0.000	5.637	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.007	0.009	6.766	0.164	0.164	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.030	0.003	2.313	-4.385	-1.511	3.370	-1.478	-4.765	-0.012
81	A	81	GLU	-1	-0.729	-0.849	4.224	-2.197	-1.346	0.000	-0.316	-0.535	-0.001
82	A	82	PHE	0	-0.018	-0.015	1.851	-20.548	-18.525	11.357	-6.212	-7.169	-0.031
83	A	83	LEU	0	-0.015	-0.019	1.856	-7.173	-11.111	9.100	-1.610	-3.552	0.024
84	A	84	HIS	0	0.020	-0.012	2.546	-10.045	-6.729	2.308	-1.976	-3.649	-0.022
85	A	85	GLN	0	0.023	0.017	2.572	-4.970	-1.152	5.264	-2.945	-6.138	-0.001
86	A	86	ASP	-1	-0.829	-0.914	2.150	-21.789	-18.159	4.541	-1.945	-6.226	-0.016
87	A	87	LEU	0	0.042	0.006	4.138	2.915	3.265	0.007	-0.022	-0.335	0.000
88	A	88	LYS	1	0.898	0.957	5.170	0.096	0.096	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.969	0.995	2.511	-16.753	-14.814	3.821	-1.709	-4.052	0.020
90	A	90	PHE	0	0.022	0.012	4.680	-0.950	-0.808	0.000	-0.010	-0.131	0.000
91	A	91	MET	0	-0.030	-0.015	6.989	-0.594	-0.594	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.940	7.805	1.357	1.357	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.050	-0.032	8.066	-0.246	-0.246	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.037	-0.017	9.809	-0.365	-0.365	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.022	0.023	12.531	-0.281	-0.281	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.025	-0.024	14.439	-0.164	-0.164	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.018	-0.013	16.081	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.018	-0.006	16.202	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.002	0.000	11.422	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.042	0.017	15.367	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.087	0.041	18.121	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.032	-0.001	20.224	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.011	0.017	12.983	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.000	0.004	15.979	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.877	0.953	17.081	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.036	0.021	17.556	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.000	-0.020	10.591	-0.168	-0.168	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	0.004	15.801	-0.142	-0.142	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.009	0.008	18.125	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.031	-0.004	14.933	-0.159	-0.159	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.001	-0.003	12.030	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.006	0.007	15.435	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.025	-0.013	17.267	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.012	0.008	13.733	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.014	-0.011	13.664	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.005	-0.007	15.695	0.031	0.031	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.016	0.010	14.002	0.039	0.039	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.021	-0.007	11.870	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.030	-0.034	15.243	0.072	0.072	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.107	-0.042	18.245	0.045	0.045	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.030	-0.014	16.939	0.047	0.047	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.887	0.942	18.483	0.380	0.380	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.008	0.008	12.285	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.009	-0.016	14.679	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.061	-0.039	7.049	0.048	0.048	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.881	0.922	11.232	0.472	0.472	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.877	-0.940	8.311	-1.007	-1.007	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.013	0.021	8.536	-0.244	-0.244	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.917	0.953	5.970	2.097	2.097	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.056	0.034	8.544	-0.495	-0.495	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.033	0.003	5.254	0.174	0.174	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.080	-0.038	3.897	-4.032	-2.964	0.037	-0.233	-0.872	-0.001
133	A	133	LEU	0	-0.013	0.008	5.299	0.870	1.043	-0.001	-0.009	-0.163	0.000
134	A	134	LEU	0	-0.008	-0.007	2.652	-4.774	-2.189	5.893	-1.487	-6.990	0.004
135	A	135	ILE	0	0.044	0.018	6.260	0.278	0.278	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.022	-0.017	7.187	0.253	0.253	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.081	0.022	9.467	0.111	0.111	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.946	-0.955	12.023	0.113	0.113	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.025	0.007	13.603	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.113	-0.046	11.331	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.002	0.013	9.973	0.123	0.123	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.800	0.893	7.030	1.527	1.527	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.006	0.007	8.160	-0.288	-0.288	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.025	0.017	2.803	-1.931	-0.685	1.450	-0.631	-2.066	0.004
145	A	145	ASP	-1	-0.824	-0.932	2.736	9.770	10.241	4.621	-1.313	-3.779	-0.017
146	A	146	PHE	0	0.029	0.004	4.808	-0.235	-0.093	-0.001	-0.012	-0.130	0.000
147	A	147	GLY	0	0.042	0.017	8.131	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.034	-0.016	5.264	0.104	0.104	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.006	0.029	9.087	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.786	0.853	11.893	0.325	0.325	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.028	-0.004	12.088	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.001	-0.009	9.789	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.052	-0.036	13.407	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.056	-0.019	14.530	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.006	0.026	10.717	0.022	0.022	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.020	-0.011	13.063	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.766	0.884	9.302	0.471	0.471	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.063	-0.051	13.405	0.056	0.056	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.039	0.014	14.433	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.041	0.008	15.594	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.027	-0.011	10.486	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.798	-0.870	11.303	-0.398	-0.398	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.003	0.013	11.498	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.032	-0.017	9.537	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.011	-0.008	11.063	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.055	0.024	12.677	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.037	-0.006	13.551	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.037	-0.051	12.336	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.887	0.965	12.006	0.545	0.545	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.035	0.018	16.713	0.039	0.039	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.016	0.013	19.636	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.724	-0.874	21.853	-0.244	-0.244	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.060	-0.031	16.816	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.017	-0.003	19.362	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.020	-0.005	22.094	0.018	0.018	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.109	0.065	23.805	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.097	-0.042	23.619	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.958	0.973	22.692	0.199	0.199	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.055	-0.029	22.243	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.077	0.039	16.712	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.050	0.017	21.597	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.053	0.002	18.583	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.034	0.030	19.216	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.016	-0.008	16.152	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.696	-0.834	14.354	-0.610	-0.610	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.047	-0.012	16.270	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.047	0.029	17.991	0.035	0.035	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.047	-0.034	13.792	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.010	0.006	14.957	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.025	0.013	16.482	0.058	0.058	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.037	-0.024	16.944	0.064	0.064	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.004	0.003	12.303	0.047	0.047	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.029	-0.008	15.786	0.111	0.111	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.006	18.140	0.078	0.078	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.843	-0.892	13.139	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.038	-0.024	13.307	0.143	0.143	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.055	-0.016	15.509	0.097	0.097	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.055	-0.030	19.102	0.048	0.048	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.875	0.963	15.689	-0.532	-0.532	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.937	0.967	16.607	-0.256	-0.256	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.042	0.035	15.479	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.001	0.001	17.095	0.029	0.029	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.011	-0.024	19.737	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.008	-0.005	17.755	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.005	-0.010	19.124	0.039	0.039	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.925	-0.960	18.677	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.018	-0.007	20.349	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.882	-0.948	19.989	-0.224	-0.224	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.003	0.002	21.913	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.838	-0.909	23.223	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.009	0.000	19.149	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.018	0.011	22.155	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.011	-0.019	24.748	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.861	0.937	22.873	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.010	0.012	21.394	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.025	-0.022	25.441	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.884	0.958	27.446	0.026	0.026	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.021	0.010	26.698	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.006	-0.019	25.412	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.044	0.037	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.035	-0.036	31.057	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.041	0.011	29.280	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.824	-0.935	32.325	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.761	-0.879	34.881	-0.099	-0.099	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.048	0.002	37.055	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.022	-0.016	32.704	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.029	-0.032	25.935	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.000	0.005	32.859	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.018	0.003	33.340	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.001	0.000	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.098	-0.082	32.053	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.033	-0.014	34.116	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.095	-0.027	26.487	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.019	-0.009	28.029	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.887	-0.936	25.843	-0.142	-0.142	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.029	-0.010	28.991	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.933	0.965	31.033	0.099	0.099	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.035	0.009	33.926	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.055	-0.023	36.141	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.006	0.006	29.277	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.008	32.909	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.977	1.002	34.355	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.001	0.001	31.292	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.033	0.016	35.094	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.927	0.964	29.863	0.059	0.059	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.022	-0.013	29.947	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.904	-0.936	32.373	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.064	-0.005	25.955	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.025	-0.005	28.549	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.957	0.984	29.925	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.044	-0.018	25.029	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.001	-0.003	22.963	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.003	0.033	24.977	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.032	-0.031	23.580	0.018	0.018	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.009	-0.001	23.012	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.794	-0.891	25.831	0.059	0.059	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.825	-0.928	28.616	0.020	0.020	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.869	-0.925	29.179	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.013	-0.012	25.843	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.750	0.852	26.281	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.007	0.028	28.120	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.042	0.032	24.069	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.008	-0.007	22.518	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.089	-0.056	25.426	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.006	-0.014	27.717	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.061	-0.025	19.954	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.005	-0.006	21.359	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.000	0.011	24.615	0.016	0.016	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.004	-0.026	25.971	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.751	-0.880	26.769	-0.161	-0.161	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.009	-0.007	24.203	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.087	-0.047	26.020	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.829	0.925	28.904	0.116	0.116	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.686	0.841	21.623	0.244	0.244	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.004	0.018	24.470	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.050	0.016	23.587	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.078	0.026	19.618	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.964	0.969	21.655	0.285	0.285	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.007	-0.008	24.062	0.017	0.017	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.033	0.009	23.251	0.021	0.021	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.045	-0.019	20.847	0.020	0.020	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.037	-0.012	24.848	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.006	0.018	27.726	0.017	0.017	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.051	0.011	29.168	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.020	0.018	22.264	0.018	0.018	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.048	-0.045	22.017	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.026	-0.004	26.678	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.875	-0.935	27.294	0.062	0.062	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.050	-0.011	22.360	0.031	0.031	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.012	-0.013	22.821	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.939	0.960	15.852	0.111	0.111	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.042	-0.011	17.822	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.023	0.011	15.995	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.040	-0.013	11.408	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	HIS	0	-0.005	0.000	12.974	-0.150	-0.150	0.000	0.000	0.000	0.000
296	A	296	LEU	-1	-0.953	-0.976	7.425	2.950	2.950	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #297(A:301:46K)