FMO DATABASE

FMODB ID: P24MR

Calculation Name: 4FKR-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (8z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one

ligand 3-letter code: 45K

PDB ID: 4FKR

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	-4518176.48941
FMO2-HF: Nuclear repulsion	4398777.717152
FMO2-HF: Total energy	-119398.772258
FMO2-MP2: Total energy	-119749.506559

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.
-135.813	-98.823	68.158	-31.755	-73.397	-0.010

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.
-135.813	-98.823	68.158	-31.755	-73.397	0.01

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 : 0.010 / q_NPA : 0.027

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	0.876	0.930	11.785	-0.095	-0.095	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.863	-0.929	16.788	-0.078	-0.078	0.000	0.000	0.000	0.000
3	X	3	ASN	0	-0.001	-0.008	14.742	0.005	0.005	0.000	0.000	0.000	0.000
4	X	4	PHE	0	-0.013	-0.011	11.021	-0.043	-0.043	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.027	0.026	13.343	0.048	0.048	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.927	0.957	11.571	-0.479	-0.479	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.055	-0.016	8.939	-0.002	-0.002	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.885	-0.943	4.840	-1.939	-1.939	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.789	0.884	5.828	-1.562	-1.562	0.000	0.000	0.000	0.000
10	X	10	ILE	0	0.012	0.019	2.548	-6.214	0.161	4.368	-2.184	-8.560	0.017
11	X	11	GLY	0	0.039	0.015	2.368	-12.993	-10.285	2.393	-1.647	-3.453	-0.019
12	X	12	GLU	-1	-0.909	-0.952	4.466	2.631	2.942	0.000	-0.025	-0.287	0.000
13	X	13	GLY	0	0.043	0.021	4.258	-1.385	-1.339	0.000	-0.055	0.009	0.000
14	X	14	THR	0	0.010	0.004	5.684	-0.015	-0.015	0.000	0.000	0.000	0.000
15	X	15	TYR	0	-0.019	-0.029	8.234	-0.212	-0.212	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.055	0.032	8.253	-0.217	-0.217	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.062	-0.028	7.088	0.338	0.338	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.062	0.036	2.858	-2.681	0.119	1.545	-0.828	-3.517	0.006
19	X	19	TYR	0	0.003	-0.004	6.261	-0.881	-0.881	0.000	0.000	0.000	0.000
20	X	20	LYS	1	1.006	1.020	4.426	3.192	3.628	-0.001	-0.021	-0.415	0.000
21	X	21	ALA	0	-0.035	-0.039	6.610	-0.099	-0.099	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.993	0.996	8.817	0.549	0.549	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.047	0.032	11.445	0.134	0.134	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.959	0.969	12.865	0.137	0.137	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.030	-0.012	16.533	0.005	0.005	0.000	0.000	0.000	0.000
26	X	26	THR	0	0.010	-0.005	14.969	0.015	0.015	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.019	0.029	15.363	-0.014	-0.014	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.960	-0.972	10.103	-0.833	-0.833	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.034	-0.018	6.821	-0.031	-0.031	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.003	-0.007	5.760	0.076	0.076	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.020	-0.014	2.846	-0.639	0.779	0.371	-0.503	-1.286	0.003
32	X	32	LEU	0	-0.037	-0.015	4.758	-0.815	-0.607	-0.001	-0.009	-0.198	0.000
33	X	33	LYS	1	0.837	0.886	1.887	-28.416	-31.990	14.140	-4.450	-6.116	0.060
34	X	34	LYS	1	0.891	0.941	5.993	-1.210	-1.210	0.000	0.000	0.000	0.000
35	X	35	ILE	0	-0.026	-0.012	7.410	0.464	0.464	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.921	0.973	10.835	-0.776	-0.776	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.016	-0.006	14.430	0.001	0.001	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.923	-0.985	17.406	0.369	0.369	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.040	-0.013	20.374	-0.025	-0.025	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.873	-0.921	23.241	0.182	0.182	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.088	-0.061	22.667	0.021	0.021	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.944	-0.974	23.163	0.164	0.164	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.008	0.024	20.609	0.008	0.008	0.000	0.000	0.000	0.000
44	X	44	VAL	0	0.008	-0.021	15.734	0.062	0.062	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.044	0.060	18.182	-0.033	-0.033	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.085	0.006	18.944	0.019	0.019	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.027	-0.013	19.272	-0.002	-0.002	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.074	0.048	15.797	-0.010	-0.010	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.007	0.005	14.924	0.034	0.034	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.943	0.993	15.095	-0.046	-0.046	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.880	-0.933	15.428	0.113	0.113	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.007	0.001	8.694	-0.009	-0.009	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.028	-0.069	11.688	-0.096	-0.096	0.000	0.000	0.000	0.000
54	X	54	LEU	0	-0.027	0.003	13.640	-0.099	-0.099	0.000	0.000	0.000	0.000
55	X	55	LEU	0	0.020	-0.001	8.563	-0.009	-0.009	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.848	0.916	11.693	0.083	0.083	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.862	-0.913	13.012	-0.261	-0.261	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.051	-0.005	12.307	-0.001	-0.001	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.026	-0.029	12.507	-0.172	-0.172	0.000	0.000	0.000	0.000
60	X	60	HIS	0	-0.004	-0.008	13.131	0.012	0.012	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.026	0.012	12.511	-0.100	-0.100	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.025	-0.011	11.686	-0.066	-0.066	0.000	0.000	0.000	0.000
63	X	63	ILE	0	0.003	-0.004	8.916	0.083	0.083	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.038	-0.020	2.907	-1.255	-0.322	0.207	-0.255	-0.885	0.002
65	X	65	LYS	1	0.955	0.983	6.028	0.887	0.887	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.030	-0.007	6.542	-0.599	-0.599	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.044	-0.024	7.765	0.216	0.216	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.842	-0.924	9.299	-0.095	-0.095	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.069	-0.041	9.641	-0.020	-0.020	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.013	-0.004	12.007	-0.010	-0.010	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.031	0.016	13.946	0.106	0.106	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.020	-0.003	16.622	-0.053	-0.053	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.958	-0.981	17.813	0.258	0.258	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.012	-0.004	19.934	0.025	0.025	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.892	0.935	15.423	-0.343	-0.343	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.078	0.070	11.895	-0.041	-0.041	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.012	-0.029	9.207	0.212	0.212	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.021	0.018	6.298	-0.108	-0.108	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.017	0.005	6.471	0.116	0.116	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.020	-0.001	2.880	-2.017	-0.413	0.133	-0.427	-1.310	-0.003
81	X	81	GLU	-1	-0.738	-0.867	4.138	-1.673	-1.256	0.000	-0.142	-0.274	0.000
82	X	82	PHE	0	-0.004	-0.004	2.166	-17.702	-12.041	6.434	-4.675	-7.420	-0.014
83	X	83	LEU	0	-0.042	-0.033	1.822	-6.999	-11.850	11.420	-2.693	-3.876	0.025
84	X	84	HIS	0	0.006	0.001	2.021	-14.901	-12.623	5.387	-3.112	-4.553	-0.037
85	X	85	GLN	0	0.047	0.016	2.925	-5.305	-0.775	3.730	-2.302	-5.959	-0.001
86	X	86	ASP	-1	-0.852	-0.923	2.373	-25.138	-19.942	4.939	-2.567	-7.569	-0.033
87	X	87	LEU	0	0.037	0.014	3.856	1.013	1.454	0.010	-0.042	-0.410	0.000
88	X	88	LYS	1	0.942	0.978	6.780	2.207	2.207	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.989	0.994	2.429	-10.428	-8.955	3.316	-1.373	-3.416	0.020
90	X	90	PHE	0	0.050	0.020	4.955	1.448	1.563	-0.001	-0.005	-0.109	0.000
91	X	91	MET	0	-0.012	-0.022	7.221	0.487	0.487	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.951	-0.968	7.674	1.259	1.259	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.061	-0.020	7.090	0.283	0.283	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.009	-0.004	9.168	-0.128	-0.128	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.003	0.001	12.264	-0.074	-0.074	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.014	0.005	14.236	-0.003	-0.003	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.050	-0.040	15.326	-0.001	-0.001	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.028	-0.002	16.081	-0.030	-0.030	0.000	0.000	0.000	0.000
99	X	99	ILE	0	-0.002	-0.005	13.589	0.001	0.001	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.029	0.005	16.859	0.019	0.019	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.072	0.028	19.345	-0.064	-0.064	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.002	-0.003	21.456	-0.033	-0.033	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.006	0.007	13.692	-0.013	-0.013	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.020	0.013	17.302	-0.088	-0.088	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.876	0.952	18.468	0.295	0.295	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.025	0.018	17.445	-0.001	-0.001	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.006	-0.014	11.561	-0.110	-0.110	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.018	0.020	15.963	0.006	0.006	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.022	0.008	18.675	0.023	0.023	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.060	-0.034	15.734	0.010	0.010	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.010	-0.002	12.185	0.022	0.022	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.009	0.016	15.752	0.081	0.081	0.000	0.000	0.000	0.000
113	X	113	GLN	0	0.008	-0.007	18.300	0.065	0.065	0.000	0.000	0.000	0.000
114	X	114	GLY	0	-0.001	0.012	14.409	0.014	0.014	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.000	0.011	14.591	0.062	0.062	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.016	-0.006	16.384	0.055	0.055	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.012	0.002	15.013	0.032	0.032	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.034	0.004	14.622	0.025	0.025	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.040	-0.060	17.209	0.013	0.013	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.096	-0.051	20.195	0.024	0.024	0.000	0.000	0.000	0.000
121	X	121	HIS	0	0.020	0.020	17.838	0.033	0.033	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.864	0.946	20.947	0.111	0.111	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.001	0.010	16.261	0.030	0.030	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.023	-0.035	15.976	-0.037	-0.037	0.000	0.000	0.000	0.000
125	X	125	HIS	0	0.018	0.025	8.403	-0.109	-0.109	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.889	0.943	12.907	-0.147	-0.147	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.858	-0.930	10.243	0.597	0.597	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.031	-0.011	9.644	0.131	0.131	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.887	0.938	6.942	-0.531	-0.531	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.067	0.026	7.431	-0.016	-0.016	0.000	0.000	0.000	0.000
131	X	131	GLN	0	-0.059	-0.021	2.400	-1.182	1.025	1.690	-1.162	-2.735	-0.009
132	X	132	ASN	0	0.003	0.002	2.888	-6.154	-3.905	1.033	-1.302	-1.980	-0.011
133	X	133	LEU	0	0.023	0.023	4.701	0.129	0.455	0.001	-0.020	-0.307	0.000
134	X	134	LEU	0	0.007	0.003	2.685	-5.314	-3.278	6.894	-1.402	-7.528	0.004
135	X	135	ILE	0	0.009	0.005	5.996	0.919	0.919	0.000	0.000	0.000	0.000
136	X	136	ASN	0	0.028	-0.007	6.103	-0.753	-0.753	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.048	0.001	8.486	0.112	0.112	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.961	-0.948	10.861	-0.831	-0.831	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.008	0.008	12.658	0.151	0.151	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.045	-0.023	12.175	0.141	0.141	0.000	0.000	0.000	0.000
141	X	141	ILE	0	0.000	-0.006	9.782	-0.227	-0.227	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.807	0.914	7.384	1.627	1.627	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.026	0.025	8.009	-0.162	-0.162	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.040	0.008	3.013	-0.978	-0.165	0.139	-0.267	-0.685	0.001
145	X	145	ASP	-1	-0.840	-0.926	3.769	8.490	9.324	0.011	-0.287	-0.558	-0.001
146	X	146	PHE	0	0.020	0.012	6.105	-0.227	-0.227	0.000	0.000	0.000	0.000
147	X	147	GLY	0	0.054	0.033	9.032	-0.153	-0.153	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.018	-0.011	6.434	-0.080	-0.080	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.038	0.014	10.070	-0.134	-0.134	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.804	0.904	13.149	-0.236	-0.236	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.012	0.009	12.970	-0.066	-0.066	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.027	0.000	11.562	0.003	0.003	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.031	0.031	14.407	-0.062	-0.062	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.034	-0.030	12.604	0.119	0.119	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.022	0.008	13.210	-0.076	-0.076	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.054	0.016	14.725	0.016	0.016	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.881	0.941	15.551	-0.335	-0.335	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.013	0.016	10.669	0.068	0.068	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.035	-0.013	9.322	0.021	0.021	0.000	0.000	0.000	0.000
160	X	160	THR	0	0.002	0.000	12.865	-0.028	-0.028	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.005	0.001	14.987	-0.017	-0.017	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.912	-0.951	13.383	0.290	0.290	0.000	0.000	0.000	0.000
163	X	163	VAL	0	0.010	-0.001	14.633	0.013	0.013	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.039	-0.017	11.391	-0.018	-0.018	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.031	-0.006	12.200	0.012	0.012	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.000	-0.017	14.135	0.033	0.033	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.096	-0.060	13.035	-0.027	-0.027	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.034	0.010	11.260	-0.074	-0.074	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.956	1.009	15.182	-0.172	-0.172	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.016	0.019	17.363	-0.013	-0.013	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.014	0.010	20.705	0.021	0.021	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.723	-0.854	23.683	-0.009	-0.009	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.048	-0.038	18.923	0.011	0.011	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.036	-0.001	20.539	0.017	0.017	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.019	-0.007	23.678	0.003	0.003	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.057	0.040	25.690	-0.003	-0.003	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.056	-0.020	26.169	-0.001	-0.001	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.964	0.980	25.868	-0.060	-0.060	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.034	-0.030	26.395	0.009	0.009	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.042	0.033	19.871	-0.004	-0.004	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.028	-0.003	23.536	-0.002	-0.002	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.059	0.016	19.892	0.015	0.015	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.066	0.040	20.638	-0.016	-0.016	0.000	0.000	0.000	0.000
184	X	184	VAL	0	-0.017	0.005	18.207	-0.012	-0.012	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.734	-0.878	16.024	0.018	0.018	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.063	-0.015	17.194	-0.050	-0.050	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.071	0.028	18.717	-0.028	-0.028	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.065	-0.035	14.265	-0.006	-0.006	0.000	0.000	0.000	0.000
189	X	189	LEU	0	0.012	-0.002	15.572	-0.064	-0.064	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.050	0.020	16.678	-0.050	-0.050	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.075	-0.036	16.470	-0.003	-0.003	0.000	0.000	0.000	0.000
192	X	192	ILE	0	0.001	-0.002	11.716	-0.028	-0.028	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.003	-0.013	15.494	-0.044	-0.044	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.033	0.004	18.697	0.013	0.013	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.884	-0.923	14.111	-0.595	-0.595	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.061	-0.030	13.943	0.036	0.036	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.017	-0.005	17.348	0.017	0.017	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.028	-0.012	19.570	0.046	0.046	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.899	0.972	16.503	0.111	0.111	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.954	0.968	17.182	0.030	0.030	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.023	0.022	15.676	-0.018	-0.018	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.037	0.024	17.587	0.046	0.046	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.015	-0.003	18.895	0.032	0.032	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.018	-0.002	18.062	0.002	0.002	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.033	-0.003	18.120	0.026	0.026	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.861	-0.922	17.278	0.102	0.102	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.043	0.007	18.523	0.028	0.028	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.958	-0.980	21.489	0.127	0.127	0.000	0.000	0.000	0.000
209	X	209	ILE	0	-0.024	-0.006	23.347	-0.011	-0.011	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.854	-0.912	24.038	0.060	0.060	0.000	0.000	0.000	0.000
211	X	211	GLN	0	-0.021	-0.025	18.761	0.001	0.001	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.026	0.018	22.832	-0.016	-0.016	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.033	0.005	25.451	-0.012	-0.012	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.862	0.916	22.474	-0.050	-0.050	0.000	0.000	0.000	0.000
215	X	215	ILE	0	-0.011	-0.013	22.162	-0.012	-0.012	0.000	0.000	0.000	0.000
216	X	216	PHE	0	-0.010	-0.001	25.676	-0.006	-0.006	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.896	0.954	28.334	-0.032	-0.032	0.000	0.000	0.000	0.000
218	X	218	THR	0	0.024	0.018	25.416	0.004	0.004	0.000	0.000	0.000	0.000
219	X	219	LEU	0	0.023	0.022	25.243	-0.006	-0.006	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.051	0.039	29.331	-0.002	-0.002	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.067	-0.049	31.264	-0.004	-0.004	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.043	-0.007	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.803	-0.908	32.975	-0.006	-0.006	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.879	-0.939	36.016	-0.013	-0.013	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.065	-0.026	38.151	-0.005	-0.005	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.071	-0.043	33.245	-0.006	-0.006	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.036	-0.054	27.596	-0.007	-0.007	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.048	0.026	33.853	0.006	0.006	0.000	0.000	0.000	0.000
229	X	229	GLY	0	-0.006	0.005	33.568	0.004	0.004	0.000	0.000	0.000	0.000
230	X	230	VAL	0	0.024	0.031	31.854	0.005	0.005	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.004	-0.024	33.393	0.006	0.006	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.018	-0.002	34.511	0.004	0.004	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.100	-0.022	29.255	0.004	0.004	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.027	-0.013	29.829	0.001	0.001	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.951	-0.963	29.264	0.070	0.070	0.000	0.000	0.000	0.000
236	X	236	TYR	0	0.016	0.009	31.297	-0.002	-0.002	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.925	0.951	32.332	-0.053	-0.053	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.015	0.017	36.351	-0.003	-0.003	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.027	-0.015	37.964	-0.002	-0.002	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.035	0.023	31.917	0.003	0.003	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.027	0.031	34.078	-0.003	-0.003	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.963	0.965	35.373	-0.010	-0.010	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.000	-0.003	31.311	0.004	0.004	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.010	0.010	35.506	-0.004	-0.004	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.913	0.966	30.056	0.068	0.068	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.021	-0.007	29.724	-0.003	-0.003	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.848	-0.905	30.679	-0.096	-0.096	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.058	0.021	24.251	0.004	0.004	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.042	-0.035	28.875	-0.001	-0.001	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.926	0.959	31.324	0.047	0.047	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.050	-0.031	25.257	0.010	0.010	0.000	0.000	0.000	0.000
252	X	252	VAL	0	0.021	0.012	24.748	-0.002	-0.002	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.037	0.010	25.721	-0.020	-0.020	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.006	-0.017	25.486	0.006	0.006	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.032	-0.015	24.005	-0.013	-0.013	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.828	-0.915	26.635	-0.172	-0.172	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.790	-0.870	29.438	-0.130	-0.130	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.834	-0.882	30.777	-0.180	-0.180	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.021	-0.023	26.868	-0.011	-0.011	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.783	0.845	26.564	0.107	0.107	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.045	-0.051	28.416	0.012	0.012	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.033	-0.021	24.197	0.004	0.004	0.000	0.000	0.000	0.000
263	X	263	LEU	0	-0.012	0.002	21.708	0.003	0.003	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.028	-0.020	24.915	0.016	0.016	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.046	-0.021	27.152	0.011	0.011	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.014	-0.009	21.153	-0.002	-0.002	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.038	-0.013	20.842	0.012	0.012	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.041	0.032	24.518	0.016	0.016	0.000	0.000	0.000	0.000
269	X	269	TYR	0	-0.013	-0.034	26.637	0.002	0.002	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.809	-0.915	27.881	-0.045	-0.045	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.013	-0.014	26.966	-0.012	-0.012	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.062	-0.018	28.119	-0.013	-0.013	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.896	0.936	30.443	0.071	0.071	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.712	0.817	22.674	0.052	0.052	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.033	-0.006	25.549	0.001	0.001	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.040	0.026	24.392	-0.015	-0.015	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.072	0.021	20.514	-0.012	-0.012	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.977	0.972	22.449	0.218	0.218	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.006	0.012	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.026	0.005	23.847	0.001	0.001	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.073	-0.040	21.667	-0.010	-0.010	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.020	0.001	25.629	-0.004	-0.004	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.017	0.002	27.899	0.003	0.003	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.059	0.004	29.669	-0.017	-0.017	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.028	0.031	23.399	-0.013	-0.013	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.052	-0.042	22.627	-0.036	-0.036	0.000	0.000	0.000	0.000
287	X	287	GLN	0	0.019	0.029	27.355	-0.003	-0.003	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.933	-0.951	28.843	-0.271	-0.271	0.000	0.000	0.000	0.000
289	X	289	VAL	0	0.007	-0.028	22.967	-0.019	-0.019	0.000	0.000	0.000	0.000
290	X	290	THR	0	-0.040	-0.010	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.949	0.975	17.168	0.666	0.666	0.000	0.000	0.000	0.000
292	X	292	PRO	0	0.005	0.013	18.407	-0.024	-0.024	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.034	0.013	14.101	-0.079	-0.079	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.008	-0.003	11.400	0.114	0.114	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.019	0.013	11.858	-0.204	-0.204	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.096	-0.072	7.164	0.162	0.162	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.941	0.968	8.505	0.255	0.255	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.931	-0.925	8.503	1.017	1.017	0.000	0.000	0.000	0.000

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