FMO DATABASE

FMODB ID: P9LR2

Calculation Name: 4FKU-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 60K

PDB ID: 4FKU

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2019-02-28

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20170908

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4470905.51651
FMO2-HF: Nuclear repulsion	4351814.461279
FMO2-HF: Total energy	-119091.055231
FMO2-MP2: Total energy	-119441.745973

3D Structure

Snapshot

Ligand structure

LIG

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.
-149.813	-134.370	98.233	-45.698	-67.983	0.094

Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)

Summations of interaction energy for fragment #299(X:299:LIG)

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.
-149.813	-134.37	98.233	-45.698	-67.983	-0.094

Interaction energy analysis for fragmet #299(X:299:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.095 / q_NPA : -0.095

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	X	1	MET	1	0.814	0.903	12.178	-0.398	-0.398	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.756	-0.884	16.367	0.230	0.230	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.041	0.045	14.283	0.008	0.008	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.024	-0.015	11.747	-0.054	-0.054	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.003	0.028	13.980	0.131	0.131	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.939	0.950	11.269	-1.312	-1.312	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.059	-0.048	10.699	-0.090	-0.090	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.882	-0.925	6.824	2.143	2.143	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.917	0.966	7.256	-2.657	-2.657	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.009	-0.006	2.616	-4.227	-0.252	3.010	-1.416	-5.569	0.013
11	X	11	GLY	0	0.040	0.022	3.172	-2.918	-0.160	1.835	-1.302	-3.291	-0.010
12	X	12	GLU	-1	-0.987	-0.997	4.305	3.633	3.954	0.005	-0.052	-0.274	0.000
13	X	13	GLY	0	0.072	0.029	5.794	-1.014	-1.014	0.000	0.000	0.000	0.000
14	X	14	THR	0	0.006	0.008	6.759	0.614	0.614	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.014	0.006	7.117	0.173	0.173	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.009	-0.014	6.599	0.418	0.418	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.034	0.002	6.554	-0.485	-0.485	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.001	-0.004	2.593	-2.381	-0.265	3.326	-1.149	-4.294	0.008
19	X	19	TYR	0	0.002	-0.012	5.665	-0.045	-0.045	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.997	1.020	5.943	-0.292	-0.292	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.008	-0.012	6.896	-0.116	-0.116	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.933	0.963	9.254	-0.327	-0.327	0.000	0.000	0.000	0.000
23	X	23	ASN	0	-0.032	-0.032	12.010	0.105	0.105	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.917	0.953	14.457	-0.072	-0.072	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.011	0.023	17.982	0.010	0.010	0.000	0.000	0.000	0.000
26	X	26	THR	0	0.020	-0.015	18.234	0.010	0.010	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.035	0.019	15.720	0.019	0.019	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.988	-0.982	11.551	-0.614	-0.614	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.020	-0.014	6.794	0.125	0.125	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.031	0.027	6.305	-0.325	-0.325	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.027	-0.009	2.581	-0.506	1.082	1.345	-0.912	-2.021	0.007
32	X	32	LEU	0	-0.025	-0.001	4.553	-1.103	-0.780	-0.001	-0.023	-0.299	0.000
33	X	33	LYS	1	0.891	0.941	1.817	-23.818	-25.172	11.000	-5.049	-4.597	0.057
34	X	34	LYS	1	0.935	0.986	7.007	-1.819	-1.819	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.007	-0.014	6.253	0.725	0.725	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.849	0.928	9.388	-0.976	-0.976	0.000	0.000	0.000	0.000
37	X	37	LEU	0	0.008	0.013	11.920	-0.011	-0.011	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.885	-0.962	15.799	0.608	0.608	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.091	-0.052	18.488	-0.023	-0.023	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.909	-0.940	20.511	0.352	0.352	0.000	0.000	0.000	0.000
41	X	41	THR	0	0.012	0.002	23.350	-0.002	-0.002	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.990	-1.006	19.094	0.453	0.453	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.019	0.021	17.249	0.064	0.064	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.056	-0.052	12.659	0.074	0.074	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.043	0.054	14.957	-0.042	-0.042	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.064	0.000	16.085	0.067	0.067	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.019	-0.022	16.424	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.030	0.019	11.809	0.016	0.016	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.008	0.012	12.144	0.168	0.168	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.898	0.947	13.821	-0.295	-0.295	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.894	-0.938	11.406	0.378	0.378	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.009	-0.011	7.982	0.066	0.066	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.048	-0.017	10.475	-0.163	-0.163	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.020	0.018	13.005	-0.128	-0.128	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.032	-0.029	6.481	-0.114	-0.114	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.901	0.952	10.479	-0.280	-0.280	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.992	-0.980	12.521	-0.118	-0.118	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.005	0.006	10.837	-0.012	-0.012	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.015	-0.018	11.315	-0.274	-0.274	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.025	0.005	11.436	0.024	0.024	0.000	0.000	0.000	0.000
61	X	61	PRO	0	-0.010	-0.008	11.243	-0.232	-0.232	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.021	-0.016	11.076	-0.055	-0.055	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.005	0.005	8.192	0.005	0.005	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.043	-0.019	2.955	-2.293	-0.583	1.001	-0.580	-2.131	0.004
65	X	65	LYS	1	0.960	0.977	5.359	2.092	2.282	-0.001	-0.005	-0.184	0.000
66	X	66	LEU	0	-0.010	-0.008	5.446	-1.179	-1.179	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.112	-0.046	6.654	0.390	0.390	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.826	-0.936	8.382	0.206	0.206	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.070	-0.033	8.936	0.144	0.144	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.017	-0.001	11.040	-0.101	-0.101	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.068	0.012	13.724	0.146	0.146	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.011	0.017	15.427	0.003	0.003	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.961	-0.998	18.689	0.410	0.410	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.014	0.011	18.426	0.083	0.083	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.912	0.961	16.166	-0.527	-0.527	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.034	0.033	10.550	-0.011	-0.011	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.054	-0.028	10.332	0.264	0.264	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.027	-0.023	6.185	-0.062	-0.062	0.000	0.000	0.000	0.000
79	X	79	VAL	0	0.002	0.010	6.625	0.171	0.171	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.042	0.011	2.443	-4.197	-1.131	2.533	-1.367	-4.233	-0.011
81	X	81	GLU	-1	-0.724	-0.843	3.808	-3.461	-2.445	0.000	-0.360	-0.657	-0.001
82	X	82	PHE	0	0.016	0.004	1.926	-21.852	-18.758	8.621	-5.437	-6.279	-0.028
83	X	83	LEU	0	0.002	-0.008	1.807	-6.334	-11.608	12.830	-3.198	-4.357	0.024
84	X	84	HIS	0	-0.015	-0.013	2.316	-11.626	-8.203	1.958	-1.954	-3.427	-0.025
85	X	85	GLN	0	0.024	0.000	2.763	-7.147	-3.475	1.754	-1.922	-3.504	-0.009
86	X	86	ASP	-1	-0.832	-0.897	1.962	-26.777	-24.654	8.198	-3.948	-6.373	-0.034
87	X	87	LEU	0	0.052	0.023	4.040	0.678	0.966	0.001	-0.035	-0.254	0.000
88	X	88	LYS	1	0.984	0.992	4.240	1.609	1.764	-0.001	-0.007	-0.148	0.000
89	X	89	LYS	1	0.969	0.986	2.324	1.152	2.015	2.002	-0.908	-1.957	0.001
90	X	90	PHE	0	-0.029	-0.012	4.310	1.756	1.876	0.001	-0.045	-0.076	0.000
91	X	91	MET	0	-0.018	-0.002	7.425	0.808	0.808	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.935	-0.968	7.013	0.472	0.472	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.023	-0.009	8.317	0.401	0.401	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.042	-0.028	10.086	0.130	0.130	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.018	0.015	11.813	0.129	0.129	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.049	-0.042	13.681	0.111	0.111	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.051	-0.028	15.744	0.028	0.028	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.008	0.014	15.636	0.049	0.049	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.022	-0.007	14.293	-0.063	-0.063	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.004	0.012	17.125	0.047	0.047	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.078	0.016	19.698	-0.085	-0.085	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.039	0.021	21.445	-0.049	-0.049	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.001	0.019	14.949	-0.022	-0.022	0.000	0.000	0.000	0.000
104	X	104	ILE	0	-0.022	-0.018	16.574	-0.093	-0.093	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.926	0.979	17.983	0.581	0.581	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.033	0.004	19.175	-0.028	-0.028	0.000	0.000	0.000	0.000
107	X	107	TYR	0	-0.027	-0.032	11.920	0.040	0.040	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.004	0.010	16.456	-0.085	-0.085	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.038	0.035	18.166	0.020	0.020	0.000	0.000	0.000	0.000
110	X	110	GLN	0	0.005	-0.011	14.741	-0.077	-0.077	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.021	0.002	12.287	0.014	0.014	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.035	-0.012	15.156	0.119	0.119	0.000	0.000	0.000	0.000
113	X	113	GLN	0	0.010	-0.003	17.404	0.040	0.040	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.024	0.024	13.446	0.080	0.080	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.001	-0.011	13.292	0.146	0.146	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.013	0.007	14.824	0.135	0.135	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.005	-0.008	14.776	0.088	0.088	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.016	-0.005	11.956	0.106	0.106	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.021	-0.012	14.560	0.083	0.083	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.047	-0.016	17.761	0.061	0.061	0.000	0.000	0.000	0.000
121	X	121	HIS	0	0.005	-0.001	14.139	-0.001	-0.001	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.898	0.960	16.414	0.225	0.225	0.000	0.000	0.000	0.000
123	X	123	VAL	0	0.032	0.029	11.808	0.064	0.064	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.070	-0.047	13.959	-0.072	-0.072	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.033	-0.024	7.096	0.476	0.476	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.891	0.929	11.107	0.030	0.030	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.837	-0.914	9.024	-0.813	-0.813	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.029	0.005	9.400	-0.331	-0.331	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.817	0.903	8.917	1.080	1.080	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.043	0.001	8.054	-0.407	-0.407	0.000	0.000	0.000	0.000
131	X	131	GLN	0	-0.033	-0.008	5.314	-0.635	-0.635	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.021	-0.018	4.486	-1.562	-1.250	-0.001	-0.020	-0.291	0.000
133	X	133	LEU	0	-0.014	-0.001	5.608	0.933	0.933	0.000	0.000	0.000	0.000
134	X	134	LEU	0	0.042	0.022	2.634	-4.500	-2.811	6.854	-1.411	-7.133	0.003
135	X	135	ILE	0	-0.004	-0.011	6.242	1.234	1.234	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.044	-0.041	6.864	-0.288	-0.288	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.050	0.025	9.586	0.034	0.034	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.888	-0.940	11.881	-1.237	-1.237	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.019	-0.006	13.636	0.183	0.183	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.086	-0.045	12.230	0.169	0.169	0.000	0.000	0.000	0.000
141	X	141	ILE	0	0.005	0.013	10.056	-0.375	-0.375	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.841	0.925	7.235	3.313	3.313	0.000	0.000	0.000	0.000
143	X	143	LEU	0	-0.011	0.004	8.262	-0.479	-0.479	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.023	0.002	3.371	-1.014	-0.033	0.284	-0.362	-0.903	0.003
145	X	145	ASP	-1	-0.869	-0.897	1.468	-34.286	-46.211	31.624	-14.240	-5.459	-0.098
146	X	146	PHE	0	-0.007	0.006	3.681	-0.570	-0.357	0.055	0.004	-0.272	0.002
147	X	147	GLY	0	0.051	0.020	7.144	0.667	0.667	0.000	0.000	0.000	0.000
148	X	148	LEU	0	0.015	0.004	7.513	-0.189	-0.189	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.017	0.017	10.260	-0.109	-0.109	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.849	0.919	12.074	-0.242	-0.242	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.061	0.033	13.242	-0.050	-0.050	0.000	0.000	0.000	0.000
152	X	152	PHE	0	0.014	-0.014	11.185	0.056	0.056	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.063	0.065	14.819	0.006	0.006	0.000	0.000	0.000	0.000
154	X	154	VAL	0	0.003	-0.002	15.263	-0.017	-0.017	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.027	0.000	17.845	-0.030	-0.030	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.008	-0.019	17.105	0.033	0.033	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.953	0.978	18.080	-0.361	-0.361	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.040	0.019	16.176	0.009	0.009	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.032	-0.042	11.774	0.061	0.061	0.000	0.000	0.000	0.000
160	X	160	THR	0	0.053	0.020	13.981	-0.032	-0.032	0.000	0.000	0.000	0.000
161	X	161	HIS	0	-0.053	-0.003	10.328	0.190	0.190	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.760	-0.856	7.662	-0.647	-0.647	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.016	0.003	11.012	-0.058	-0.058	0.000	0.000	0.000	0.000
164	X	164	VAL	0	0.031	0.005	13.296	-0.161	-0.161	0.000	0.000	0.000	0.000
165	X	165	THR	0	0.025	0.025	12.505	-0.058	-0.058	0.000	0.000	0.000	0.000
166	X	166	LEU	0	-0.032	-0.042	15.700	0.023	0.023	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.015	-0.002	14.702	-0.021	-0.021	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.062	0.027	12.360	-0.124	-0.124	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.804	0.902	16.894	0.192	0.192	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.052	0.036	19.358	0.014	0.014	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.019	0.011	21.587	0.039	0.039	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.756	-0.864	22.975	-0.243	-0.243	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.051	-0.032	18.670	0.029	0.029	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.028	0.006	22.429	0.021	0.021	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.025	-0.010	24.522	0.015	0.015	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.097	0.059	25.659	0.011	0.011	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.078	-0.020	24.410	0.026	0.026	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.967	0.955	22.433	-0.041	-0.041	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.042	-0.024	22.450	0.017	0.017	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.067	0.056	17.641	-0.003	-0.003	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.051	0.022	20.965	0.011	0.011	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.047	0.001	17.546	-0.002	-0.002	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.000	0.007	18.669	-0.068	-0.068	0.000	0.000	0.000	0.000
184	X	184	VAL	0	-0.010	-0.007	16.343	-0.032	-0.032	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.790	-0.890	13.526	-0.569	-0.569	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.034	-0.016	16.153	-0.105	-0.105	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.058	0.033	19.228	-0.029	-0.029	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.023	-0.008	15.151	-0.012	-0.012	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.022	-0.035	15.560	-0.117	-0.117	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.042	0.019	17.207	-0.056	-0.056	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.070	-0.021	17.995	0.020	0.020	0.000	0.000	0.000	0.000
192	X	192	ILE	0	0.003	0.005	12.860	-0.037	-0.037	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.017	-0.011	15.612	-0.049	-0.049	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.028	0.021	18.125	0.042	0.042	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.925	-0.960	12.775	-1.118	-1.118	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.097	-0.060	13.107	0.044	0.044	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.017	-0.002	16.036	0.012	0.012	0.000	0.000	0.000	0.000
198	X	198	THR	0	0.008	0.014	18.424	0.072	0.072	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.856	0.945	15.162	0.686	0.686	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.957	0.965	15.506	0.349	0.349	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.040	0.034	17.193	-0.009	-0.009	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.020	0.021	18.374	0.055	0.055	0.000	0.000	0.000	0.000
203	X	203	PHE	0	-0.025	-0.023	21.077	0.052	0.052	0.000	0.000	0.000	0.000
204	X	204	PRO	0	0.012	-0.009	20.566	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.015	0.007	21.555	0.041	0.041	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.914	-0.963	21.438	0.023	0.023	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.051	0.015	22.924	0.030	0.030	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.880	-0.936	20.327	-0.055	-0.055	0.000	0.000	0.000	0.000
209	X	209	ILE	0	-0.002	0.000	23.545	-0.010	-0.010	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.862	-0.911	25.533	-0.106	-0.106	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.021	0.006	21.552	-0.005	-0.005	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.007	0.008	24.984	-0.034	-0.034	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.026	-0.008	27.106	-0.019	-0.019	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.823	0.909	24.806	0.122	0.122	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.018	0.013	24.626	-0.021	-0.021	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.045	0.010	27.811	-0.002	-0.002	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.868	0.944	29.533	0.127	0.127	0.000	0.000	0.000	0.000
218	X	218	THR	0	0.031	0.017	26.837	0.011	0.011	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.009	-0.019	27.470	-0.012	-0.012	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.015	0.028	31.326	0.004	0.004	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.074	-0.088	33.319	-0.014	-0.014	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.032	0.013	31.631	0.000	0.000	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.890	-0.969	34.381	-0.123	-0.123	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.818	-0.877	36.563	-0.108	-0.108	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.027	-0.007	38.005	-0.004	-0.004	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.059	-0.026	34.288	-0.012	-0.012	0.000	0.000	0.000	0.000
227	X	227	TRP	0	0.010	-0.020	28.012	-0.020	-0.020	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.031	0.026	33.754	0.009	0.009	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.011	0.021	32.346	0.010	0.010	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.025	-0.007	31.858	0.010	0.010	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.013	-0.055	33.058	0.007	0.007	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.103	-0.043	33.112	0.012	0.012	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.082	-0.028	28.806	0.003	0.003	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.025	-0.017	27.982	0.006	0.006	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.920	-0.964	29.133	-0.011	-0.011	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.013	0.004	31.093	-0.008	-0.008	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.909	0.947	33.308	0.037	0.037	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.021	0.027	36.551	-0.009	-0.009	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.025	-0.024	38.416	0.000	0.000	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.042	0.027	32.483	0.003	0.003	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.037	0.013	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.951	0.995	37.576	0.082	0.082	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.026	0.032	33.998	0.000	0.000	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.032	0.017	36.437	-0.003	-0.003	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.929	0.975	31.371	0.272	0.272	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.025	-0.010	30.739	0.003	0.003	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.840	-0.905	31.838	-0.316	-0.316	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.052	0.019	25.800	-0.003	-0.003	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.001	-0.017	27.589	-0.020	-0.020	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.915	0.956	29.469	0.248	0.248	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.049	-0.029	25.453	0.011	0.011	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.029	-0.007	22.448	-0.032	-0.032	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.025	0.023	24.594	-0.022	-0.022	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.032	-0.045	23.703	-0.027	-0.027	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.043	-0.019	22.512	0.009	0.009	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.771	-0.894	25.583	-0.484	-0.484	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.794	-0.869	27.808	-0.365	-0.365	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.882	-0.928	29.994	-0.397	-0.397	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.068	-0.064	25.832	-0.011	-0.011	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.837	0.891	25.792	0.357	0.357	0.000	0.000	0.000	0.000
261	X	261	SER	0	0.047	0.027	27.373	0.018	0.018	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.045	0.003	24.263	0.015	0.015	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.039	0.033	22.176	0.003	0.003	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.020	-0.036	25.222	0.027	0.027	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.067	-0.045	27.950	0.045	0.045	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.049	-0.037	21.399	0.001	0.001	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.042	-0.016	22.464	-0.002	-0.002	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.013	0.020	25.575	0.024	0.024	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.003	-0.015	26.959	-0.012	-0.012	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.803	-0.930	28.154	-0.187	-0.187	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.010	-0.007	24.800	-0.020	-0.020	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.083	-0.042	26.089	-0.014	-0.014	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.924	0.954	28.692	0.194	0.194	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.726	0.855	22.320	0.324	0.324	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.022	-0.004	24.493	0.000	0.000	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.048	0.021	22.553	-0.051	-0.051	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.062	0.022	18.890	-0.013	-0.013	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.946	0.959	20.928	0.399	0.399	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.018	0.026	22.787	0.000	0.000	0.000	0.000	0.000	0.000
280	X	280	ALA	0	-0.002	-0.011	23.202	0.001	0.001	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.038	-0.016	21.009	-0.027	-0.027	0.000	0.000	0.000	0.000
282	X	282	ALA	0	0.004	0.005	24.923	-0.007	-0.007	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.015	0.014	27.730	-0.004	-0.004	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.072	0.010	29.375	-0.024	-0.024	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.017	0.020	22.561	-0.020	-0.020	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.033	-0.046	22.522	-0.059	-0.059	0.000	0.000	0.000	0.000
287	X	287	GLN	0	0.001	0.009	27.459	-0.007	-0.007	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.944	-0.961	29.659	-0.516	-0.516	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.041	-0.004	23.404	-0.027	-0.027	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.028	0.022	24.941	0.001	0.001	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.943	0.976	16.380	1.224	1.224	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.002	0.007	20.462	0.011	0.011	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.004	-0.017	17.600	-0.120	-0.120	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.025	0.011	13.309	0.108	0.108	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.053	0.011	15.793	-0.014	-0.014	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.027	-0.001	9.462	0.143	0.143	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.859	0.914	13.785	0.707	0.707	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.890	-0.924	8.616	-0.488	-0.488	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)