FMO DATABASE

FMODB ID: P5R5Z

Calculation Name: 4EK5-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-(5-cyclopropyl-1h-pyrazol-3-yl)benzene-1,4-dicarboxamide

ligand 3-letter code: 03K

PDB ID: 4EK5

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	-4501541.206116
FMO2-HF: Nuclear repulsion	4383108.611767
FMO2-HF: Total energy	-118432.594349
FMO2-MP2: Total energy	-118782.542018

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.
-71.854	-53.601	54.069	-21.602	-50.725	0.005

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.
-71.854	-53.601	54.069	-21.602	-50.725	-0.005

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 : -0.005 / q_NPA : -0.018

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	0.844	0.909	11.414	0.222	0.222	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.820	-0.929	14.439	-0.223	-0.223	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.023	0.038	13.963	0.070	0.070	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.077	0.043	9.745	-0.035	-0.035	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.042	-0.023	11.187	0.030	0.030	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.946	0.966	10.376	0.092	0.092	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.042	-0.024	9.413	-0.042	-0.042	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.882	-0.934	6.209	-0.710	-0.710	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.889	0.940	8.602	0.471	0.471	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.004	0.009	2.594	-4.059	-1.182	2.066	-1.172	-3.771	0.015
11	X	11	GLY	0	0.027	0.009	4.094	-1.187	-0.810	0.003	-0.051	-0.329	0.000
12	X	12	GLU	-1	-0.995	-1.006	5.901	-0.239	-0.239	0.000	0.000	0.000	0.000
13	X	13	GLY	0	0.026	0.022	8.322	0.112	0.112	0.000	0.000	0.000	0.000
14	X	14	THR	0	0.001	-0.003	9.184	-0.086	-0.086	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.054	0.021	10.531	-0.034	-0.034	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.001	-0.002	10.499	-0.072	-0.072	0.000	0.000	0.000	0.000
17	X	17	VAL	0	0.007	0.017	8.934	0.129	0.129	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.020	0.006	2.752	-1.026	-0.232	0.333	-0.167	-0.960	0.000
19	X	19	TYR	0	-0.028	-0.023	4.913	0.071	0.071	0.000	0.000	0.000	0.000
20	X	20	LYS	1	1.008	1.037	4.606	0.213	0.593	-0.001	-0.016	-0.363	0.000
21	X	21	ALA	0	-0.015	-0.029	6.794	-0.422	-0.422	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.984	0.998	8.673	0.110	0.110	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.027	0.018	11.094	0.042	0.042	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.908	0.949	12.817	0.196	0.196	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.012	0.018	16.418	0.029	0.029	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.009	-0.021	13.876	0.021	0.021	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.003	0.006	15.030	0.032	0.032	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.938	-0.947	9.067	-0.716	-0.716	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.058	-0.044	6.792	-0.060	-0.060	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.010	-0.008	5.383	-0.115	-0.115	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.014	0.014	2.450	-0.242	0.905	3.356	-1.217	-3.285	0.006
32	X	32	LEU	0	-0.036	-0.020	3.890	-2.388	-1.694	0.026	-0.150	-0.570	0.000
33	X	33	LYS	1	0.904	0.944	3.189	0.036	0.794	0.044	-0.169	-0.633	0.000
34	X	34	LYS	1	0.878	0.940	4.748	-0.138	-0.096	0.000	-0.007	-0.034	0.000
35	X	35	ILE	0	-0.011	-0.011	7.552	0.030	0.030	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.871	0.933	10.495	0.115	0.115	0.000	0.000	0.000	0.000
37	X	37	LEU	0	0.030	0.002	14.238	0.017	0.017	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.947	-0.962	17.117	-0.099	-0.099	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.015	-0.008	20.355	0.001	0.001	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.977	-0.991	22.293	-0.093	-0.093	0.000	0.000	0.000	0.000
41	X	41	THR	0	0.009	0.006	23.532	0.003	0.003	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.912	-0.949	16.896	-0.199	-0.199	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.026	0.000	18.879	-0.004	-0.004	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.027	-0.003	14.511	-0.005	-0.005	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.062	0.024	17.636	0.007	0.007	0.000	0.000	0.000	0.000
46	X	46	SER	0	-0.002	-0.008	19.033	-0.027	-0.027	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.005	-0.006	20.159	-0.020	-0.020	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.062	0.040	15.701	-0.030	-0.030	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.079	0.038	14.417	-0.058	-0.058	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.929	0.976	14.897	0.216	0.216	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.890	-0.969	15.172	-0.386	-0.386	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.028	0.000	9.514	-0.063	-0.063	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.031	-0.043	11.697	-0.121	-0.121	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.007	0.025	13.977	-0.027	-0.027	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.011	-0.031	8.205	0.022	0.022	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.944	0.990	12.041	0.470	0.470	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.939	-0.951	13.792	-0.361	-0.361	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.049	-0.021	11.435	0.077	0.077	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.070	-0.063	11.951	-0.155	-0.155	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.057	0.054	12.813	-0.038	-0.038	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.023	0.001	12.070	-0.106	-0.106	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.010	-0.007	11.628	0.021	0.021	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.041	-0.034	9.281	0.124	0.124	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.050	-0.022	3.085	-0.770	-0.173	0.057	-0.103	-0.552	0.000
65	X	65	LYS	1	0.994	0.989	6.050	0.609	0.609	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.019	-0.012	5.957	-0.933	-0.933	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.079	-0.054	6.760	0.469	0.469	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.851	-0.927	8.474	-0.478	-0.478	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.069	-0.034	8.645	-0.223	-0.223	0.000	0.000	0.000	0.000
70	X	70	ILE	0	0.019	0.014	10.753	0.126	0.126	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.026	-0.008	12.544	-0.006	-0.006	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.048	0.020	15.299	0.025	0.025	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.881	-0.936	16.860	-0.178	-0.178	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.008	0.003	18.173	0.009	0.009	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.826	0.918	14.488	0.180	0.180	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.006	0.023	10.589	-0.030	-0.030	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.039	-0.038	8.758	0.080	0.080	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.031	0.024	5.537	0.007	0.007	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.004	-0.002	4.973	-0.181	-0.063	-0.001	-0.004	-0.114	0.000
80	X	80	PHE	0	-0.007	0.005	2.325	-1.736	-0.574	2.325	-0.825	-2.662	-0.002
81	X	81	GLU	-1	-0.755	-0.862	4.104	-1.994	-0.950	0.001	-0.551	-0.495	-0.002
82	X	82	PHE	0	0.004	0.011	1.808	-21.828	-19.982	13.025	-6.553	-8.319	-0.046
83	X	83	LEU	0	-0.019	-0.035	1.981	-4.768	-10.175	12.456	-2.701	-4.348	0.028
84	X	84	HIS	0	-0.035	-0.018	2.058	-15.477	-12.815	4.480	-2.761	-4.381	-0.040
85	X	85	GLN	0	0.062	0.021	2.573	-6.847	-2.221	7.029	-4.222	-7.434	0.010
86	X	86	ASP	-1	-0.833	-0.907	2.380	-1.547	-0.969	2.974	1.027	-4.579	0.007
87	X	87	LEU	0	0.001	-0.002	3.958	-0.738	-0.403	0.019	-0.011	-0.343	0.001
88	X	88	LYS	1	0.960	0.979	6.983	-0.660	-0.660	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.841	0.926	3.560	-1.526	-0.679	0.040	-0.277	-0.611	0.002
90	X	90	PHE	0	0.034	0.019	6.063	-0.093	-0.093	0.000	0.000	0.000	0.000
91	X	91	MET	0	-0.023	0.000	8.339	-0.234	-0.234	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.918	-0.947	8.887	0.099	0.099	0.000	0.000	0.000	0.000
93	X	93	ALA	0	0.024	0.006	8.153	-0.104	-0.104	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.023	-0.022	10.241	-0.030	-0.030	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.046	-0.020	13.464	-0.084	-0.084	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.033	-0.017	15.687	-0.064	-0.064	0.000	0.000	0.000	0.000
97	X	97	THR	0	0.016	-0.005	15.474	-0.027	-0.027	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.041	-0.007	17.069	-0.029	-0.029	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.027	0.005	14.128	0.064	0.064	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.022	0.015	17.200	-0.064	-0.064	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.058	0.019	19.972	0.022	0.022	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.029	-0.002	21.659	-0.005	-0.005	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.010	-0.005	14.334	-0.014	-0.014	0.000	0.000	0.000	0.000
104	X	104	ILE	0	-0.013	0.008	18.085	0.012	0.012	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.889	0.965	19.320	-0.216	-0.216	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.030	0.007	18.728	-0.026	-0.026	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.043	0.005	11.978	0.024	0.024	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.003	0.010	16.658	-0.046	-0.046	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.041	0.025	19.470	-0.053	-0.053	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.048	-0.055	14.942	-0.087	-0.087	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.009	-0.004	12.708	-0.080	-0.080	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.020	-0.007	15.863	-0.080	-0.080	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.051	-0.030	17.175	-0.039	-0.039	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.007	0.010	14.760	-0.048	-0.048	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.008	0.000	15.300	-0.063	-0.063	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.022	-0.002	16.776	-0.023	-0.023	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.012	0.024	15.590	-0.010	-0.010	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.017	0.011	13.354	-0.034	-0.034	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.005	-0.003	16.864	0.005	0.005	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.070	-0.028	20.142	0.009	0.009	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.035	-0.026	17.461	0.023	0.023	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.914	0.964	19.934	0.179	0.179	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.049	-0.026	15.376	-0.001	-0.001	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.025	-0.032	16.565	0.014	0.014	0.000	0.000	0.000	0.000
125	X	125	HIS	0	0.003	0.022	9.103	-0.047	-0.047	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.852	0.902	13.667	0.178	0.178	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.789	-0.896	12.379	0.073	0.073	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.019	0.015	11.835	0.059	0.059	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.817	0.906	10.918	-0.212	-0.212	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.084	0.049	10.287	0.085	0.085	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.035	0.011	7.407	0.298	0.298	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.070	-0.046	6.102	0.287	0.287	0.000	0.000	0.000	0.000
133	X	133	LEU	0	0.026	0.029	7.181	-0.467	-0.467	0.000	0.000	0.000	0.000
134	X	134	LEU	0	-0.017	-0.003	2.654	-3.990	-1.559	5.837	-1.636	-6.632	0.016
135	X	135	ILE	0	0.020	0.010	5.792	-0.639	-0.639	0.000	0.000	0.000	0.000
136	X	136	ASN	0	0.020	0.001	6.105	-0.124	-0.124	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.054	0.012	8.497	0.123	0.123	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.977	-0.983	10.599	0.171	0.171	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.024	0.016	12.558	-0.095	-0.095	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.049	-0.006	10.948	-0.055	-0.055	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.001	-0.001	10.260	0.199	0.199	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.825	0.917	7.154	0.594	0.594	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.017	0.017	8.847	0.319	0.319	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.021	0.010	3.791	-0.621	-0.478	0.001	-0.023	-0.122	0.000
145	X	145	ASP	-1	-0.841	-0.919	4.575	-0.757	-0.555	-0.001	-0.013	-0.188	0.000
146	X	146	PHE	0	0.032	0.020	6.415	0.223	0.223	0.000	0.000	0.000	0.000
147	X	147	GLY	0	0.074	0.037	9.556	0.118	0.118	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.050	-0.030	7.987	0.049	0.049	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.060	0.031	10.912	0.044	0.044	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.835	0.937	14.202	0.279	0.279	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.046	-0.023	13.201	0.023	0.023	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.002	-0.017	11.107	0.012	0.012	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.028	0.048	15.680	0.029	0.029	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.011	-0.033	15.776	-0.011	-0.011	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.024	0.033	13.844	0.009	0.009	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.034	0.004	17.162	0.019	0.019	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.882	0.945	18.401	0.033	0.033	0.000	0.000	0.000	0.000
158	X	158	THR	0	-0.016	-0.007	14.394	-0.006	-0.006	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.034	0.013	13.699	-0.011	-0.011	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.026	0.000	16.608	-0.003	-0.003	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.000	-0.004	19.005	0.000	0.000	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.886	-0.920	17.581	-0.059	-0.059	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.004	-0.012	18.947	0.003	0.003	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.039	-0.012	13.957	0.012	0.012	0.000	0.000	0.000	0.000
165	X	165	THR	0	0.015	0.003	14.312	-0.002	-0.002	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.047	0.017	16.849	-0.010	-0.010	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.069	-0.032	16.356	0.012	0.012	0.000	0.000	0.000	0.000
168	X	168	TYR	0	-0.045	-0.044	14.166	0.013	0.013	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.795	0.895	16.102	-0.038	-0.038	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.063	0.034	19.997	0.006	0.006	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.030	0.004	22.614	-0.009	-0.009	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.761	-0.880	24.197	0.001	0.001	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.021	-0.028	19.086	-0.004	-0.004	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.065	-0.017	23.004	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.015	0.019	24.317	-0.001	-0.001	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.077	0.038	25.900	-0.004	-0.004	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.094	-0.049	26.121	-0.008	-0.008	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.976	0.986	24.578	0.072	0.072	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.023	-0.024	24.662	-0.014	-0.014	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.018	0.017	20.295	0.004	0.004	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.044	0.017	24.471	-0.009	-0.009	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.057	0.007	20.838	0.003	0.003	0.000	0.000	0.000	0.000
183	X	183	ALA	0	-0.023	0.009	20.640	0.003	0.003	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.041	0.046	18.712	0.018	0.018	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.790	-0.910	15.705	-0.027	-0.027	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.040	-0.026	18.255	0.038	0.038	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.083	0.053	20.694	0.022	0.022	0.000	0.000	0.000	0.000
188	X	188	SER	0	0.010	-0.002	16.824	0.008	0.008	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.061	-0.026	16.193	0.042	0.042	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.046	0.005	18.730	0.039	0.039	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.019	-0.011	19.635	0.011	0.011	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.059	-0.016	14.437	0.025	0.025	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.019	-0.024	17.239	0.038	0.038	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.035	0.008	19.862	0.012	0.012	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.864	-0.910	15.052	0.418	0.418	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.049	-0.038	14.207	0.009	0.009	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.039	0.001	18.017	0.014	0.014	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.026	-0.009	21.634	-0.009	-0.009	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.886	0.953	18.107	-0.393	-0.393	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.983	0.997	17.787	-0.216	-0.216	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.039	0.039	17.250	-0.005	-0.005	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.009	0.002	18.941	-0.021	-0.021	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.005	-0.007	21.383	-0.019	-0.019	0.000	0.000	0.000	0.000
204	X	204	PRO	0	0.033	-0.004	20.299	-0.007	-0.007	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.035	-0.016	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.913	-0.962	21.946	0.038	0.038	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.018	0.002	23.317	-0.010	-0.010	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.883	-0.965	23.506	0.009	0.009	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.015	0.018	25.891	0.002	0.002	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.776	-0.869	26.446	0.061	0.061	0.000	0.000	0.000	0.000
211	X	211	GLN	0	-0.016	-0.005	21.992	0.009	0.009	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.019	0.009	25.538	0.009	0.009	0.000	0.000	0.000	0.000
213	X	213	PHE	0	-0.004	-0.022	28.397	0.003	0.003	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.759	0.867	24.596	-0.075	-0.075	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.041	0.042	26.381	0.008	0.008	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.034	0.015	28.483	0.004	0.004	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.874	0.942	30.774	-0.061	-0.061	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.020	-0.002	27.082	0.005	0.005	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.039	-0.025	27.911	0.004	0.004	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.059	0.045	31.707	-0.005	-0.005	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.093	-0.070	33.959	0.002	0.002	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.067	-0.015	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.844	-0.923	35.679	0.017	0.017	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.942	-0.985	38.130	0.010	0.010	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.034	-0.006	39.778	0.000	0.000	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.047	-0.030	35.431	0.002	0.002	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.027	-0.043	28.913	0.002	0.002	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.088	0.054	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
229	X	229	GLY	0	-0.027	-0.014	34.507	-0.002	-0.002	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.015	0.000	32.463	-0.003	-0.003	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.002	-0.007	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.019	-0.020	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.025	0.012	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.060	-0.045	28.957	0.002	0.002	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.854	-0.911	30.650	-0.008	-0.008	0.000	0.000	0.000	0.000
236	X	236	TYR	0	0.001	0.011	32.481	0.006	0.006	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.866	0.938	34.008	-0.002	-0.002	0.000	0.000	0.000	0.000
238	X	238	PRO	0	-0.016	0.003	37.466	0.003	0.003	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.030	-0.037	39.651	0.001	0.001	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.046	0.041	33.917	0.001	0.001	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.015	0.022	36.258	-0.001	-0.001	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.995	1.002	37.940	-0.020	-0.020	0.000	0.000	0.000	0.000
243	X	243	TRP	0	-0.007	-0.002	34.134	0.001	0.001	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.037	0.013	37.556	0.000	0.000	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.962	0.982	32.863	-0.066	-0.066	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.039	-0.024	35.311	0.002	0.002	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.786	-0.878	35.423	0.106	0.106	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.088	0.026	28.704	0.003	0.003	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.054	-0.047	30.452	0.014	0.014	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.883	0.940	31.124	-0.081	-0.081	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.017	-0.009	28.734	0.000	0.000	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.030	0.004	24.828	0.010	0.010	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.021	0.014	26.348	0.013	0.013	0.000	0.000	0.000	0.000
254	X	254	PRO	0	0.003	-0.013	24.724	0.011	0.011	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.044	-0.017	25.180	-0.003	-0.003	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.814	-0.924	27.459	0.145	0.145	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.799	-0.903	30.185	0.114	0.114	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.847	-0.903	31.453	0.112	0.112	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.006	-0.012	27.809	-0.004	-0.004	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.776	0.888	28.298	-0.140	-0.140	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.011	0.021	30.186	-0.011	-0.011	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.052	-0.025	25.204	-0.011	-0.011	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.035	0.000	24.222	-0.010	-0.010	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.036	-0.044	27.458	-0.007	-0.007	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.034	-0.011	29.420	-0.010	-0.010	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.061	-0.014	21.945	-0.009	-0.009	0.000	0.000	0.000	0.000
267	X	267	LEU	0	0.008	0.004	24.226	-0.007	-0.007	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.006	0.014	27.012	-0.003	-0.003	0.000	0.000	0.000	0.000
269	X	269	TYR	0	-0.011	-0.032	28.297	-0.002	-0.002	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.788	-0.913	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
271	X	271	PRO	0	0.009	0.005	25.975	0.002	0.002	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.078	-0.033	27.803	-0.008	-0.008	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.900	0.952	30.311	-0.012	-0.012	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.672	0.813	23.635	-0.021	-0.021	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.010	0.015	25.387	-0.011	-0.011	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.060	0.028	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.055	0.012	20.583	0.013	0.013	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.968	0.970	22.532	0.033	0.033	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.012	-0.003	24.849	0.009	0.009	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.065	0.038	23.883	0.009	0.009	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.073	-0.035	21.928	0.009	0.009	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.041	-0.013	24.883	0.005	0.005	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.015	0.005	27.849	0.005	0.005	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.064	0.018	29.689	0.008	0.008	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.037	0.024	24.208	0.013	0.013	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.043	-0.041	23.273	0.026	0.026	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.010	0.000	27.557	0.000	0.000	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.953	-0.950	27.865	0.199	0.199	0.000	0.000	0.000	0.000
289	X	289	VAL	0	0.018	-0.021	22.534	0.017	0.017	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.011	0.018	22.879	-0.002	-0.002	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.962	0.989	16.460	-0.226	-0.226	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.021	0.004	15.810	-0.001	-0.001	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.026	0.003	15.949	0.007	0.007	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.010	0.014	11.321	0.008	0.008	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.048	0.016	11.589	0.123	0.123	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.039	-0.019	5.865	0.147	0.147	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.880	0.922	6.693	-0.326	-0.326	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.909	-0.927	7.170	1.939	1.939	0.000	0.000	0.000	0.000

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