FMO DATABASE

FMODB ID: 7GGZK

Calculation Name: 4FKQ-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(2z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

ligand 3-letter code: 42K

PDB ID: 4FKQ

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	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4579596.518748
FMO2-HF: Nuclear repulsion	4460528.210512
FMO2-HF: Total energy	-119068.308235
FMO2-MP2: Total energy	-119419.278139

3D Structure

Snapshot

Ligand structure

42K

Ligand Interaction

Ligand binding energy (frag 1-298 : frag 299)

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.
-149.5649	-108.0235	70.1650	-36.3043	-75.4021	0.0811

Interactive mode: IFIE and PIEDA for fragment #299(A:301:42K)

Summations of interaction energy for fragment #299(A:301:42K)

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.
-158.8	-117.26	70.165	-36.304	-75.402	-0.081

Interaction energy analysis for fragmet #299(A:301:42K)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.043

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	0.039	0.003	12.952	-0.057	-0.057	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.833	-0.911	16.705	-0.211	-0.211	0.000	0.000	0.000	0.000
3	A	3	ASN	0	-0.029	-0.011	16.543	0.037	0.037	0.000	0.000	0.000	0.000
4	A	4	PHE	0	0.024	0.014	10.860	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.005	0.009	14.287	0.214	0.214	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.932	0.966	11.169	0.610	0.610	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.041	-0.021	9.413	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.899	-0.951	6.339	5.602	5.602	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.833	0.916	8.215	0.053	0.053	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.025	0.000	2.473	-4.642	-0.805	5.488	-2.163	-7.163	0.016
11	A	11	GLY	0	0.039	0.005	4.166	-3.606	-3.170	0.002	-0.065	-0.373	0.000
12	A	12	GLU	-1	-0.883	-0.922	6.410	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.032	0.016	4.613	0.281	0.303	0.000	-0.027	0.006	0.000
14	A	14	THR	0	-0.050	-0.046	5.414	-0.361	-0.264	-0.001	-0.002	-0.095	0.000
15	A	15	TYR	0	-0.003	-0.022	6.176	0.238	0.238	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.061	0.041	7.173	0.092	0.092	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.057	-0.020	6.436	0.179	0.179	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	-0.003	2.575	-5.107	-1.814	2.249	-1.264	-4.277	0.009
19	A	19	TYR	0	0.007	-0.006	5.904	0.573	0.573	0.000	0.000	0.000	0.000
20	A	20	LYS	1	1.025	1.038	5.419	-4.927	-4.927	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.028	-0.023	6.681	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.949	0.973	9.331	-1.244	-1.244	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.026	0.014	12.025	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.820	0.889	13.544	0.353	0.353	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	0.014	17.142	0.075	0.075	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.016	-0.005	13.907	0.108	0.108	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.016	0.018	15.630	0.087	0.087	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.963	-0.974	9.671	-1.339	-1.339	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.051	-0.020	6.946	0.046	0.046	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.023	0.010	5.753	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.023	-0.010	2.689	-0.168	1.045	3.265	-1.317	-3.160	0.006
32	A	32	LEU	0	-0.024	-0.014	4.635	-2.009	-1.686	0.000	-0.042	-0.281	0.000
33	A	33	LYS	1	0.892	0.957	2.176	11.197	13.612	1.102	-1.137	-2.380	0.013
34	A	34	LYN	0	0.020	0.025	6.873	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.059	-0.042	7.390	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.816	0.904	10.348	2.165	2.165	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.073	0.025	12.482	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.883	-0.938	15.699	-1.025	-1.025	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.024	-0.013	16.424	0.149	0.149	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.828	-0.909	15.147	-1.377	-1.377	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.114	-0.048	18.690	0.066	0.066	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.889	-0.944	16.743	-1.654	-1.654	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.007	0.011	20.573	0.040	0.040	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.040	-0.020	16.134	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.041	0.029	17.150	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.012	18.067	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.029	-0.027	18.749	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.100	0.068	14.265	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.009	14.198	-0.297	-0.297	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.930	0.976	15.237	1.305	1.305	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.903	-0.961	14.463	-2.333	-2.333	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.002	-0.003	8.940	-0.262	-0.262	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.048	-0.051	11.596	-0.256	-0.256	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.008	0.005	14.171	0.066	0.066	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.038	-0.009	9.026	0.052	0.052	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.902	0.968	10.552	2.360	2.360	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.957	-0.974	11.586	-1.755	-1.755	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.047	-0.012	11.008	0.312	0.312	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.019	-0.017	11.024	-0.735	-0.735	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.043	0.018	11.657	0.230	0.230	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.001	-0.004	11.457	-0.320	-0.320	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.019	-0.020	11.405	0.144	0.144	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.017	-0.005	8.246	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.037	-0.009	2.447	-1.449	-0.380	1.559	-0.513	-2.116	0.000
65	A	65	LYS	1	0.895	0.944	5.352	2.649	2.649	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.011	0.014	5.139	-2.119	-2.024	-0.001	-0.008	-0.086	0.000
67	A	67	LEU	0	-0.033	-0.022	6.549	1.201	1.201	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.880	-0.956	8.473	-1.750	-1.750	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.001	9.294	-0.730	-0.730	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.004	-0.001	11.778	0.420	0.420	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.030	0.011	13.845	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.007	-0.013	16.321	0.174	0.174	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.871	-0.938	18.386	-0.991	-0.991	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.068	-0.042	20.199	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.902	0.959	15.785	0.989	0.989	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.011	0.007	11.357	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.010	-0.013	10.238	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.027	-0.005	5.850	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	0.007	6.845	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.011	-0.011	2.258	-6.127	-3.527	4.716	-1.769	-5.546	-0.011
81	A	81	GLU	-1	-0.739	-0.848	4.156	-1.913	-1.213	0.000	-0.258	-0.441	-0.001
82	A	82	PHE	0	0.005	-0.007	1.912	-23.317	-19.502	9.549	-6.169	-7.196	-0.028
83	A	83	LEU	0	-0.028	-0.024	1.912	-8.826	-11.464	6.983	-1.158	-3.186	0.022
84	A	84	HIS	0	0.033	-0.004	2.453	-1.321	1.497	1.787	-1.586	-3.018	-0.017
85	A	85	GLN	0	0.001	0.011	2.363	-7.454	-4.148	6.666	-3.577	-6.396	0.007
86	A	86	ASP	-1	-0.811	-0.901	2.237	-30.196	-24.572	5.549	-2.914	-8.259	-0.035
87	A	87	LEU	0	0.025	-0.005	4.286	2.707	3.121	0.008	-0.040	-0.382	0.001
88	A	88	LYS	1	0.923	0.975	4.316	1.030	1.117	-0.001	-0.007	-0.079	0.000
89	A	89	LYS	1	0.999	1.010	2.342	-30.229	-28.575	5.406	-2.325	-4.736	0.030
90	A	90	PHE	0	-0.003	0.001	4.772	-1.163	-0.969	0.000	-0.014	-0.179	0.000
91	A	91	MET	0	-0.025	-0.014	6.920	-0.864	-0.864	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.940	7.594	1.636	1.636	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.066	-0.036	8.018	-0.356	-0.356	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.069	-0.041	9.817	-0.544	-0.544	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.034	0.026	12.516	-0.470	-0.470	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.025	-0.022	14.435	-0.278	-0.278	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.040	-0.023	16.523	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.024	0.003	16.210	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.003	-0.001	11.430	0.121	0.121	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.040	0.012	15.405	-0.229	-0.229	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.090	0.039	18.179	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.031	0.005	20.345	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	0.004	13.048	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.022	0.015	16.054	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.861	0.937	17.112	-0.406	-0.406	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.036	0.021	17.704	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.001	-0.020	10.569	-0.221	-0.221	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.001	0.000	15.893	-0.277	-0.277	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.023	0.014	18.301	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.020	-0.008	14.826	-0.283	-0.283	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.000	-0.003	12.068	-0.348	-0.348	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.011	0.008	15.287	-0.318	-0.318	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.000	-0.001	17.158	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.008	0.007	13.498	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.016	-0.014	13.407	-0.256	-0.256	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.006	-0.001	15.386	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.005	0.014	13.554	0.059	0.059	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.003	0.017	11.409	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.026	-0.035	14.871	0.220	0.220	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.108	-0.050	17.850	0.119	0.119	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.028	-0.013	16.546	0.177	0.177	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.885	0.941	18.163	1.357	1.357	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.020	0.007	11.921	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.003	-0.014	14.103	0.122	0.122	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.044	-0.041	5.943	0.624	0.624	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.855	0.921	10.380	2.149	2.149	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.857	-0.935	8.256	-2.765	-2.765	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.020	0.028	8.508	-0.281	-0.281	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.875	0.927	6.756	3.105	3.105	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.032	0.019	8.029	-0.243	-0.243	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.018	-0.006	4.935	0.539	0.539	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.067	-0.023	4.165	1.135	1.819	0.004	-0.138	-0.550	0.000
133	A	133	LEU	0	-0.010	0.009	5.252	-1.297	-1.058	-0.001	-0.010	-0.229	0.000
134	A	134	LEU	0	0.004	-0.005	2.698	-5.346	-1.209	4.521	-2.098	-6.559	0.007
135	A	135	ILE	0	0.014	0.009	6.307	-1.038	-1.038	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.012	-0.004	6.967	1.196	1.196	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.048	0.002	9.205	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.949	-0.961	12.005	1.050	1.050	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.018	0.007	13.433	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.103	-0.036	11.468	-0.318	-0.318	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.004	0.007	10.205	0.535	0.535	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.795	0.885	7.020	1.110	1.110	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.014	0.009	8.190	0.098	0.098	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.036	0.017	2.723	-2.395	-1.285	1.955	-0.887	-2.178	0.006
145	A	145	ASP	-1	-0.787	-0.895	1.887	-47.941	-44.181	9.362	-6.783	-6.340	-0.106
146	A	146	PHE	0	0.063	0.014	4.714	2.114	2.254	-0.001	-0.026	-0.114	0.000
147	A	147	GLY	0	-0.008	-0.006	7.971	-0.474	-0.474	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.026	-0.008	4.531	0.491	0.587	-0.001	-0.007	-0.089	0.000
149	A	149	ALA	0	0.037	0.015	8.788	0.639	0.639	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.863	0.937	10.851	2.589	2.589	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.009	0.017	11.457	0.244	0.244	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.022	-0.004	8.409	0.188	0.188	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.021	0.029	13.105	0.318	0.318	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.065	-0.041	13.464	-0.257	-0.257	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.058	0.062	13.734	0.163	0.163	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.014	-0.006	13.932	0.180	0.180	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.837	0.903	10.881	2.217	2.217	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.027	-0.002	13.491	0.097	0.097	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.094	0.022	14.923	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.026	-0.013	17.605	0.076	0.076	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.016	0.006	10.102	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.775	-0.876	8.659	-1.739	-1.739	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.073	-0.015	9.489	-0.251	-0.251	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.061	-0.042	10.655	-0.259	-0.259	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.070	0.039	11.999	0.228	0.228	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.051	-0.029	13.921	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.009	0.004	13.019	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.027	-0.045	12.539	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.939	0.986	14.748	1.292	1.292	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.034	0.023	16.996	0.127	0.127	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.014	0.006	19.637	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.738	-0.869	21.504	-0.963	-0.963	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.066	-0.030	16.503	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.024	-0.014	20.008	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.015	0.001	22.431	0.056	0.056	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.109	0.068	23.877	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.088	-0.041	23.352	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.953	0.972	22.331	0.993	0.993	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.039	-0.028	21.745	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.064	0.035	16.312	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.036	0.014	20.506	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.036	-0.005	17.802	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.053	0.041	18.210	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.027	-0.019	15.388	0.062	0.062	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.693	-0.832	13.453	-2.529	-2.529	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.040	-0.004	15.495	0.046	0.046	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.041	0.029	18.082	0.142	0.142	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.031	-0.032	13.727	0.048	0.048	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.004	-0.004	14.583	0.114	0.114	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.035	0.019	16.241	0.201	0.201	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.038	-0.026	17.298	0.153	0.153	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.012	0.001	12.201	0.138	0.138	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.013	-0.002	15.343	0.245	0.245	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.004	17.807	0.163	0.163	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.840	-0.890	12.186	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.050	-0.026	13.269	0.304	0.304	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.064	-0.023	15.361	0.176	0.176	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.041	-0.023	18.823	0.078	0.078	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.871	0.964	15.348	-1.072	-1.072	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.945	0.964	16.091	-0.454	-0.454	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.047	0.038	14.944	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.006	0.006	16.424	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.011	-0.026	19.119	0.035	0.035	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.002	-0.007	17.426	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.017	-0.014	18.792	0.061	0.061	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.919	-0.961	19.416	-0.375	-0.375	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.021	0.002	21.105	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.898	-0.960	20.769	-0.907	-0.907	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.013	0.008	22.874	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.829	-0.900	23.795	-0.257	-0.257	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.004	0.008	20.082	0.056	0.056	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.019	0.007	23.182	0.026	0.026	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.004	-0.021	25.473	0.042	0.042	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.853	0.934	22.519	0.240	0.240	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.005	0.010	21.966	0.039	0.039	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.022	-0.024	26.189	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.895	0.957	27.709	0.228	0.228	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.015	0.013	26.039	0.052	0.052	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	-0.011	25.717	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.046	0.037	30.234	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.047	-0.032	31.575	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.034	0.013	29.611	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.828	-0.935	32.608	-0.290	-0.290	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.762	-0.861	34.880	-0.433	-0.433	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.036	0.006	37.002	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.029	-0.019	32.672	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.016	-0.024	25.856	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.011	0.011	32.668	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.031	0.011	32.995	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.010	0.007	29.925	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.111	-0.105	32.045	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.073	-0.035	33.874	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.076	-0.023	26.433	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.019	-0.012	27.694	0.033	0.033	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.888	-0.935	26.020	-0.682	-0.682	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.020	-0.005	29.258	0.041	0.041	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.945	0.971	31.488	0.483	0.483	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.013	-0.005	34.399	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.023	-0.008	36.791	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.003	0.008	29.842	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.027	0.009	33.846	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.918	0.977	35.210	0.277	0.277	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.006	0.004	32.049	0.021	0.021	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.036	0.016	35.767	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.925	0.966	30.074	0.242	0.242	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.047	-0.022	29.533	0.048	0.048	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.831	-0.900	31.971	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.062	-0.004	26.137	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.069	-0.035	28.153	0.038	0.038	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.921	0.965	29.401	-0.042	-0.042	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.055	-0.025	24.549	0.029	0.029	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.010	0.005	22.314	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.006	0.034	24.547	0.028	0.028	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.028	-0.036	23.802	0.034	0.034	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.024	0.002	23.203	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.806	-0.910	25.957	0.161	0.161	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.850	-0.931	28.742	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.866	-0.916	29.246	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.013	-0.014	25.949	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.795	0.871	26.149	-0.154	-0.154	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.029	0.036	27.961	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.018	0.024	23.789	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.005	-0.007	22.088	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.082	-0.064	25.381	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.010	-0.002	27.272	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.064	-0.030	19.612	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.003	-0.005	21.683	-0.082	-0.082	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.020	0.019	24.595	0.023	0.023	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.004	-0.029	25.697	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.763	-0.884	26.471	-0.635	-0.635	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.015	-0.009	23.732	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.078	-0.039	25.416	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.831	0.921	28.137	0.469	0.469	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.679	0.829	21.084	0.884	0.884	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.005	0.016	23.784	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.040	0.015	22.913	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.065	0.016	19.235	0.066	0.066	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.973	0.975	21.294	0.760	0.760	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.015	-0.010	23.799	0.067	0.067	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.044	0.015	22.875	0.067	0.067	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.047	-0.023	20.706	0.070	0.070	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.030	-0.009	24.642	0.062	0.062	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.008	0.019	27.511	0.052	0.052	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.042	0.008	29.220	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.031	0.023	22.420	0.056	0.056	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.053	-0.048	22.144	0.058	0.058	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.017	0.001	26.929	0.028	0.028	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.854	-0.914	27.215	0.260	0.260	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.047	-0.014	22.400	0.086	0.086	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.012	-0.009	22.900	0.036	0.036	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.947	0.962	16.109	-0.490	-0.490	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.026	-0.007	17.792	0.060	0.060	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.033	0.023	15.827	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.022	0.002	11.487	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.013	0.005	13.284	0.073	0.073	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.029	-0.020	7.580	0.417	0.417	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.921	0.957	8.766	-4.832	-4.832	0.000	0.000	0.000	0.000
298	A	298	LEU	-1	-0.917	-0.953	5.562	9.540	9.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(A:301:42K)