FMO DATABASE

FMODB ID: J33R9

Calculation Name: 4FKW-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-methylpropyl (3z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxylate

ligand 3-letter code: 62K

PDB ID: 4FKW

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:

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. 1.20191219

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandResidueName	62K
LigandFragmentNumber	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4548761.807481
FMO2-HF: Nuclear repulsion	4429512.418265
FMO2-HF: Total energy	-119249.389217
FMO2-MP2: Total energy	-119600.765392

3D Structure

Snapshot

Ligand structure

62K

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.
-155.0220	-115.1040	72.2939	-33.0167	-79.1952	-0.0214

Interactive mode: IFIE and PIEDA for fragment #299(A:301:62K)

Summations of interaction energy for fragment #299(A:301:62K)

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.
-156.874	-116.958	72.291	-33.018	-79.194	0.02

Interaction energy analysis for fragmet #299(A:301:62K)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.030

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	-0.006	-0.013	13.739	-0.013	-0.013	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.835	-0.929	15.990	-0.352	-0.352	0.000	0.000	0.000	0.000
3	A	3	ASN	0	-0.005	-0.004	16.369	0.073	0.073	0.000	0.000	0.000	0.000
4	A	4	PHE	0	-0.004	-0.001	11.160	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.006	0.009	14.284	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.913	0.961	11.159	0.732	0.732	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.044	-0.019	9.506	0.148	0.148	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.890	-0.948	6.309	2.463	2.463	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.815	0.914	6.363	2.117	2.117	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.007	-0.006	2.456	-4.175	-0.169	2.054	-1.389	-4.670	0.008
11	A	11	GLY	0	0.009	-0.002	2.253	-4.724	-5.004	2.771	-1.105	-1.387	0.000
12	A	12	GLU	-1	-0.878	-0.933	2.680	0.266	-0.765	1.339	1.211	-1.519	-0.003
13	A	13	GLY	0	0.019	0.006	2.561	-3.813	-2.360	1.071	-0.913	-1.612	-0.003
14	A	14	THR	0	0.038	0.025	3.032	1.669	1.114	0.117	0.813	-0.376	-0.001
15	A	15	TYR	0	-0.017	-0.012	4.603	0.211	0.412	-0.001	-0.011	-0.189	0.000
16	A	16	GLY	0	0.039	0.022	5.048	0.356	0.356	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.039	0.001	4.338	-1.181	-0.933	0.000	-0.032	-0.215	0.000
18	A	18	VAL	0	0.007	-0.003	2.486	-2.987	0.010	3.967	-1.470	-5.495	0.011
19	A	19	TYR	0	-0.014	-0.016	4.752	-0.812	-0.605	-0.001	-0.006	-0.200	0.000
20	A	20	LYS	1	1.018	1.039	5.476	-2.008	-2.008	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.033	-0.029	6.675	0.254	0.254	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.980	0.983	9.434	-0.342	-0.342	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.030	0.025	12.227	0.092	0.092	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.869	0.925	13.848	0.419	0.419	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.012	0.009	17.242	0.066	0.066	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.000	14.095	0.054	0.054	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.012	0.016	15.714	0.060	0.060	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.981	-0.981	9.812	-1.201	-1.201	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.046	-0.019	7.025	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.025	0.010	5.902	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.021	-0.004	2.698	-1.038	0.316	2.832	-1.202	-2.983	0.004
32	A	32	LEU	0	-0.022	-0.012	4.646	-0.596	-0.273	0.000	-0.036	-0.287	0.000
33	A	33	LYS	1	0.900	0.952	1.886	-24.427	-23.726	6.985	-3.437	-4.249	0.046
34	A	34	LYS	1	0.937	0.975	6.593	0.496	0.496	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.020	-0.019	6.687	0.217	0.217	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.804	0.899	7.748	1.295	1.295	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.030	-0.003	10.391	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.849	-0.916	13.223	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.017	-0.008	15.913	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.952	-0.956	14.135	-0.620	-0.620	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.054	-0.036	17.134	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.905	-0.931	19.193	-0.291	-0.291	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.011	0.004	20.933	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.060	-0.027	15.774	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.002	0.011	16.294	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.073	0.008	17.986	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.059	-0.036	18.932	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.061	0.047	13.875	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.055	0.032	14.286	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.905	0.952	15.514	0.273	0.273	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.830	-0.919	13.466	-0.314	-0.314	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.008	0.002	9.096	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.083	-0.059	11.830	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.024	0.018	14.549	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.026	0.006	7.755	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.938	0.976	10.697	0.647	0.647	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.952	-0.968	11.684	-0.731	-0.731	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.056	-0.007	10.921	0.089	0.089	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.061	-0.036	11.175	-0.477	-0.477	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.063	0.029	11.550	0.120	0.120	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.007	-0.007	11.410	-0.263	-0.263	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.029	-0.030	11.209	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.021	0.001	7.981	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.045	-0.008	2.510	-2.172	-0.553	1.244	-0.622	-2.241	0.002
65	A	65	LYS	1	0.996	0.995	5.510	2.239	2.239	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.016	-0.007	5.318	-1.967	-1.967	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.061	-0.040	6.678	0.656	0.656	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.884	-0.939	8.768	-0.868	-0.868	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.034	-0.021	9.407	-0.165	-0.165	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.016	-0.008	11.752	0.082	0.082	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.024	0.010	13.899	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.028	0.005	16.240	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.938	-0.973	18.479	-0.349	-0.349	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.015	0.000	19.794	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.955	0.987	15.518	0.403	0.403	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.047	0.020	11.167	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.020	-0.018	10.109	0.121	0.121	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.011	0.006	5.838	0.045	0.045	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.024	0.013	6.820	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.016	-0.003	2.396	-4.188	-1.171	3.276	-1.501	-4.793	-0.013
81	A	81	GLU	-1	-0.732	-0.850	4.242	-2.575	-1.877	0.000	-0.214	-0.484	-0.001
82	A	82	PHE	0	-0.020	-0.020	1.950	-22.358	-18.289	7.707	-5.382	-6.394	-0.031
83	A	83	LEU	0	-0.023	-0.018	1.895	-7.529	-10.313	7.524	-1.504	-3.236	0.020
84	A	84	HIS	0	0.047	0.004	2.450	-2.842	-0.163	1.838	-1.543	-2.974	-0.016
85	A	85	GLN	0	-0.007	0.001	2.308	-6.993	-4.554	8.089	-3.754	-6.775	0.005
86	A	86	ASP	-1	-0.815	-0.900	2.146	-35.057	-30.553	6.201	-2.672	-8.034	-0.033
87	A	87	LEU	0	0.029	-0.003	4.193	3.400	3.818	0.007	-0.042	-0.382	0.001
88	A	88	LYS	1	0.916	0.968	4.555	3.297	3.381	-0.001	-0.008	-0.074	0.000
89	A	89	LYS	1	0.982	0.999	2.247	-27.349	-26.616	6.466	-2.451	-4.749	0.031
90	A	90	PHE	0	0.001	0.001	4.783	-0.838	-0.657	-0.001	-0.012	-0.169	0.000
91	A	91	MET	0	-0.024	-0.023	6.864	-0.654	-0.654	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.941	7.703	0.329	0.329	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.052	-0.028	7.993	-0.244	-0.244	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.068	-0.042	9.809	-0.374	-0.374	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.046	0.038	12.500	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.015	-0.014	14.489	-0.205	-0.205	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.032	-0.017	16.407	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.017	-0.002	16.210	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.012	-0.008	11.446	0.117	0.117	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.045	0.016	15.369	-0.170	-0.170	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.092	0.044	18.093	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.033	0.003	20.235	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.006	0.006	12.922	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.004	0.000	16.026	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.899	0.965	17.123	-0.261	-0.261	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.031	0.020	17.508	-0.137	-0.137	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.009	-0.016	10.557	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.001	0.001	15.777	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.020	0.011	18.161	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	-0.013	14.742	-0.173	-0.173	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.000	-0.002	12.032	-0.165	-0.165	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.006	0.011	15.533	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.001	-0.002	17.486	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.017	0.013	13.803	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	-0.008	13.242	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.009	0.000	15.930	0.037	0.037	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.005	0.013	14.305	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.001	0.002	12.686	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.044	-0.040	15.297	0.103	0.103	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.108	-0.047	18.389	0.052	0.052	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.042	-0.023	16.978	0.061	0.061	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.895	0.947	18.466	0.436	0.436	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.006	0.007	12.393	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.029	-0.026	14.649	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.056	-0.036	6.550	0.246	0.246	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.880	0.914	10.043	0.651	0.651	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.891	-0.938	6.790	-2.480	-2.480	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.012	0.022	6.829	-0.515	-0.515	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.905	0.940	4.014	4.219	4.447	0.001	-0.017	-0.212	0.000
130	A	130	PRO	0	0.046	0.025	6.681	-0.554	-0.554	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.014	-0.008	2.736	0.903	1.711	0.187	-0.192	-0.803	0.001
132	A	132	ASN	0	-0.099	-0.036	2.511	-4.325	-2.517	0.463	-0.709	-1.561	-0.004
133	A	133	LEU	0	0.000	0.012	4.028	0.895	1.138	0.006	-0.027	-0.223	0.000
134	A	134	LEU	0	-0.010	-0.006	2.766	-5.513	-1.465	3.239	-1.698	-5.589	0.006
135	A	135	ILE	0	0.028	0.015	6.255	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.010	-0.003	6.953	0.944	0.944	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.048	0.001	9.190	0.066	0.066	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.943	-0.959	11.947	0.650	0.650	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.013	0.006	13.363	-0.177	-0.177	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.106	-0.037	11.193	-0.211	-0.211	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.001	0.009	10.163	0.325	0.325	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.792	0.882	6.896	1.511	1.511	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.023	0.016	8.199	-0.376	-0.376	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.047	0.021	3.038	-1.891	-0.687	0.644	-0.450	-1.398	0.005
145	A	145	ASP	-1	-0.904	-0.975	2.301	-3.950	0.090	4.186	-2.713	-5.514	-0.017
146	A	146	PHE	0	-0.001	0.011	3.599	-2.244	-1.988	0.081	0.070	-0.407	0.002
147	A	147	GLY	0	0.051	0.004	7.030	0.075	0.075	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.018	0.017	8.569	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.008	0.010	10.214	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.796	0.882	9.884	0.445	0.445	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.019	0.016	12.921	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.022	0.001	15.063	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.038	0.006	17.708	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.012	0.017	21.299	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.007	-0.002	21.916	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.026	0.019	17.639	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.864	0.927	15.481	0.309	0.309	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.004	-0.012	13.738	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.050	-0.071	10.735	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.000	-0.009	13.153	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.001	0.021	12.956	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.757	-0.853	6.425	-2.622	-2.622	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.009	-0.008	5.246	0.103	0.103	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.054	-0.037	7.237	-0.345	-0.345	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.005	8.062	0.396	0.396	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.039	0.007	10.676	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.040	0.000	12.670	0.063	0.063	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.044	-0.070	10.088	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.949	0.993	12.272	1.103	1.103	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.038	0.023	14.700	0.073	0.073	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.019	0.007	17.808	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.739	-0.874	20.310	-0.496	-0.496	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.065	-0.032	15.196	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.016	-0.012	17.416	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.017	0.002	20.317	0.026	0.026	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.107	0.068	22.194	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.094	-0.046	22.179	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.965	0.974	21.229	0.313	0.313	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.057	-0.029	20.890	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.062	0.036	15.170	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.046	0.017	20.395	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.042	0.001	18.030	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.043	0.033	18.105	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.014	-0.014	14.873	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.704	-0.832	13.194	-0.941	-0.941	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.045	-0.010	14.901	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.034	0.026	16.096	0.057	0.057	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.026	-0.025	11.896	0.021	0.021	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.001	-0.001	13.575	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.030	0.017	14.759	0.086	0.086	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.038	-0.027	14.916	0.080	0.080	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.014	0.000	10.395	0.036	0.036	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.021	-0.006	14.415	0.158	0.158	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.049	0.012	17.702	0.116	0.116	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.851	-0.882	12.569	-0.868	-0.868	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.044	-0.023	13.299	0.221	0.221	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.053	-0.017	15.600	0.162	0.162	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.029	19.104	0.062	0.062	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.864	0.956	15.684	-0.553	-0.553	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.960	0.972	16.451	0.100	0.100	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.049	0.039	15.090	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.005	0.006	16.677	0.068	0.068	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.012	-0.027	17.737	0.072	0.072	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.010	-0.010	16.285	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.003	-0.011	17.312	0.060	0.060	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.926	-0.961	16.470	-0.768	-0.768	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.009	-0.006	17.989	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.876	-0.955	18.205	-0.688	-0.688	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.006	0.008	19.978	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.841	-0.904	21.078	-0.485	-0.485	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.002	0.006	17.018	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.022	0.011	20.042	0.034	0.034	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.014	-0.015	22.686	0.042	0.042	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.842	0.925	20.689	0.520	0.520	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.005	0.009	19.257	0.036	0.036	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.017	-0.016	23.343	0.038	0.038	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.896	0.961	25.081	0.351	0.351	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.028	0.010	24.685	0.038	0.038	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.013	-0.024	23.300	0.032	0.032	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.040	0.032	27.642	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.039	-0.038	29.061	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.037	0.014	27.390	0.017	0.017	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.821	-0.932	30.431	-0.193	-0.193	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.761	-0.867	33.028	-0.232	-0.232	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.045	0.002	35.290	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.023	-0.017	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.019	-0.028	24.166	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.004	0.006	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.027	0.006	31.807	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.001	0.003	28.173	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.088	-0.089	30.377	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.076	-0.031	32.549	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.069	-0.021	25.063	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.030	-0.017	26.472	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.891	-0.940	24.307	-0.411	-0.411	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.028	-0.005	27.440	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.942	0.967	29.536	0.322	0.322	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.042	0.016	32.196	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.055	-0.025	34.308	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.005	0.007	27.522	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.002	30.952	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.977	0.999	32.430	0.176	0.176	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.002	-0.002	29.145	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.032	0.016	33.034	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.923	0.967	27.847	0.200	0.200	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.040	-0.015	29.067	0.027	0.027	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.881	-0.930	30.951	-0.080	-0.080	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.042	-0.022	24.778	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.025	-0.001	28.606	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.960	0.982	29.857	0.090	0.090	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.046	-0.016	24.362	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.008	0.003	22.593	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.001	0.026	24.907	0.032	0.032	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.024	-0.038	24.133	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.024	0.006	23.244	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.797	-0.903	25.940	0.067	0.067	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.854	-0.944	28.637	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.867	-0.920	29.186	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.008	-0.018	25.866	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.796	0.884	25.642	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.033	0.035	27.359	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.023	0.030	22.830	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.001	-0.012	20.817	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.084	-0.060	23.581	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.020	0.003	26.093	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.063	-0.027	18.413	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.004	-0.007	19.516	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.008	0.015	22.758	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.004	-0.022	24.245	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.749	-0.878	25.031	-0.306	-0.306	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.009	-0.005	22.946	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.075	-0.039	24.597	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.809	0.913	27.631	0.246	0.246	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.678	0.834	20.058	0.477	0.477	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.003	0.016	23.128	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.035	0.013	22.852	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.069	0.016	19.476	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.976	0.978	21.437	0.298	0.298	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.021	-0.014	24.281	0.028	0.028	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.046	0.019	22.569	0.027	0.027	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.046	-0.023	21.014	0.031	0.031	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.026	-0.009	24.980	0.031	0.031	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.010	0.020	26.823	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.041	0.004	28.697	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.016	0.016	22.374	0.030	0.030	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.063	-0.052	21.843	0.027	0.027	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.003	0.009	26.827	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.885	-0.936	27.316	0.155	0.155	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.039	-0.010	22.439	0.051	0.051	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.016	-0.014	22.882	0.029	0.029	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.941	0.961	15.876	-0.241	-0.241	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.024	-0.001	17.805	0.044	0.044	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.041	0.023	15.941	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.023	-0.002	11.303	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.051	0.028	13.141	0.038	0.038	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.037	-0.020	7.571	0.378	0.378	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.859	0.921	8.701	-4.106	-4.106	0.000	0.000	0.000	0.000
298	A	298	LEU	-1	-0.928	-0.953	5.642	7.693	7.693	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(A:301:62K)