FMO DATABASE

FMODB ID: P4QYN

Calculation Name: 4FKI-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide

ligand 3-letter code: 09K

PDB ID: 4FKI

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2019-02-28

Reference:

DOI:

Apendix: None

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
LigandResidueName	LIG
LigandFragmentNumber	299
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4466532.084736
FMO2-HF: Nuclear repulsion	4347817.719173
FMO2-HF: Total energy	-118714.365563
FMO2-MP2: Total energy	-119064.823484

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.
-91.396	-60.711	53.649	-25.873	-58.459	0.052

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.
-91.396	-60.711	53.649	-25.873	-58.459	-0.052

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 : -0.051 / q_NPA : -0.028

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	0.845	0.933	14.093	-0.192	-0.192	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.847	-0.953	15.034	0.046	0.046	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.007	-0.003	13.342	0.067	0.067	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.039	0.026	10.278	-0.074	-0.074	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.030	0.028	11.651	0.148	0.148	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.886	0.939	8.903	-1.063	-1.063	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.038	-0.023	6.577	-0.171	-0.171	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.809	-0.892	3.186	-0.235	1.213	0.139	-0.641	-0.945	0.001
9	X	9	LYS	1	0.839	0.913	4.505	-2.140	-1.861	0.000	-0.031	-0.248	0.000
10	X	10	ILE	0	0.004	0.025	2.580	-9.004	-1.980	6.720	-3.975	-9.769	0.036
11	X	11	GLY	0	0.023	-0.006	2.729	-2.916	-1.822	0.887	-0.209	-1.772	-0.007
12	X	12	GLU	-1	-0.904	-0.938	5.341	1.843	1.905	-0.001	-0.003	-0.059	0.000
13	X	13	GLY	0	0.013	0.014	7.478	0.149	0.149	0.000	0.000	0.000	0.000
14	X	14	THR	0	0.012	-0.014	8.317	-0.187	-0.187	0.000	0.000	0.000	0.000
15	X	15	TYR	0	-0.026	-0.022	9.612	-0.110	-0.110	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.057	0.033	9.939	-0.191	-0.191	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.060	-0.027	8.300	0.263	0.263	0.000	0.000	0.000	0.000
18	X	18	VAL	0	-0.003	-0.006	3.370	-1.103	-0.427	0.040	-0.124	-0.592	0.000
19	X	19	TYR	0	-0.006	-0.017	5.811	0.278	0.278	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.911	0.965	2.807	-3.152	-0.937	0.235	-0.831	-1.618	0.007
21	X	21	ALA	0	0.004	-0.006	5.841	-0.324	-0.324	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.994	0.988	9.221	-0.281	-0.281	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.055	0.033	10.860	0.118	0.118	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.920	0.968	12.326	0.015	0.015	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.033	-0.014	15.049	0.012	0.012	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.028	-0.059	13.531	0.031	0.031	0.000	0.000	0.000	0.000
27	X	27	GLY	0	-0.010	0.013	14.760	0.028	0.028	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.887	-0.907	10.360	-0.791	-0.791	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.006	-0.001	6.827	0.060	0.060	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.018	-0.016	5.529	-0.306	-0.306	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.013	-0.002	2.399	0.265	1.039	3.682	-1.347	-3.109	0.006
32	X	32	LEU	0	-0.031	-0.004	3.741	-2.997	-2.381	0.013	-0.160	-0.469	-0.001
33	X	33	LYS	1	0.948	0.968	2.447	-2.232	-1.478	0.813	-0.302	-1.265	0.002
34	X	34	LYS	1	0.937	0.981	4.947	-1.053	-1.016	-0.001	-0.004	-0.032	0.000
35	X	35	ILE	0	0.009	0.014	6.901	0.182	0.182	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.896	0.934	10.105	-0.500	-0.500	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.035	-0.012	13.531	-0.035	-0.035	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.694	-0.786	16.005	0.103	0.103	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.126	-0.080	19.153	0.035	0.035	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.979	-0.991	21.842	0.133	0.133	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.006	-0.020	22.856	-0.017	-0.017	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.974	-0.985	22.363	0.061	0.061	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.004	0.002	20.919	-0.026	-0.026	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.036	-0.020	16.035	0.020	0.020	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.046	0.024	18.752	-0.025	-0.025	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.052	0.018	19.661	-0.029	-0.029	0.000	0.000	0.000	0.000
47	X	47	THR	0	0.003	-0.022	20.056	-0.028	-0.028	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.018	0.021	15.702	-0.002	-0.002	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.030	0.015	15.272	-0.053	-0.053	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.901	0.942	15.732	0.136	0.136	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.858	-0.913	13.717	-0.182	-0.182	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.020	-0.012	10.287	-0.074	-0.074	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.043	-0.029	11.712	-0.140	-0.140	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.001	0.004	13.871	-0.018	-0.018	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.016	-0.006	6.174	-0.061	-0.061	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.864	0.936	10.340	0.793	0.793	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.926	-0.950	11.650	-0.435	-0.435	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.087	-0.047	10.330	0.053	0.053	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.027	-0.008	11.789	-0.141	-0.141	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.100	0.044	12.027	0.063	0.063	0.000	0.000	0.000	0.000
61	X	61	PRO	0	-0.010	0.000	11.787	-0.131	-0.131	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.027	-0.034	10.557	-0.036	-0.036	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.009	-0.001	7.527	0.130	0.130	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.048	-0.027	2.468	-1.243	-0.415	1.000	-0.345	-1.483	0.000
65	X	65	LYS	1	0.981	0.989	5.096	0.653	0.775	-0.001	-0.001	-0.119	0.000
66	X	66	LEU	0	0.002	-0.001	6.147	-0.750	-0.750	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.027	-0.015	7.266	0.497	0.497	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.899	-0.970	8.712	-0.413	-0.413	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.039	-0.009	9.246	-0.201	-0.201	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.017	-0.004	10.859	0.115	0.115	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.065	0.020	12.962	0.009	0.009	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.023	0.009	15.683	0.027	0.027	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.904	-0.955	17.401	0.254	0.254	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.011	-0.004	18.660	0.013	0.013	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.813	0.918	14.923	-0.205	-0.205	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.015	0.016	10.998	-0.026	-0.026	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.059	-0.054	8.147	0.275	0.275	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.030	0.035	5.790	-0.118	-0.118	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.003	-0.006	5.360	-0.096	-0.096	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.009	0.001	2.259	-3.766	-1.041	2.644	-1.319	-4.051	-0.014
81	X	81	GLU	-1	-0.727	-0.832	3.816	-1.862	-1.279	0.000	-0.276	-0.308	-0.001
82	X	82	PHE	0	-0.013	-0.017	1.905	-19.414	-16.212	12.038	-5.598	-9.642	-0.028
83	X	83	LEU	0	0.030	0.011	2.008	-5.792	-9.406	11.533	-3.012	-4.907	0.029
84	X	84	HIS	0	-0.009	-0.012	1.888	-24.293	-22.380	8.116	-4.481	-5.547	-0.065
85	X	85	GLN	0	0.018	0.013	2.761	-2.196	-0.095	1.138	-0.711	-2.527	-0.005
86	X	86	ASP	-1	-0.787	-0.893	2.433	-5.018	-2.583	2.012	-0.985	-3.462	-0.019
87	X	87	LEU	0	0.044	0.009	3.602	0.308	0.457	0.017	0.014	-0.179	0.000
88	X	88	LYS	1	0.961	0.995	6.936	-0.428	-0.428	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.910	0.937	2.567	-0.715	0.600	0.294	-0.366	-1.244	0.003
90	X	90	PHE	0	0.015	0.020	7.270	0.139	0.139	0.000	0.000	0.000	0.000
91	X	91	MET	0	-0.024	-0.009	8.952	0.105	0.105	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.922	-0.957	10.485	0.177	0.177	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.007	-0.008	10.599	0.031	0.031	0.000	0.000	0.000	0.000
94	X	94	SER	0	0.002	-0.008	12.411	0.000	0.000	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.058	-0.027	15.038	0.020	0.020	0.000	0.000	0.000	0.000
96	X	96	LEU	0	0.000	0.006	17.088	0.027	0.027	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.008	0.015	18.013	-0.009	-0.009	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.024	-0.020	18.683	0.011	0.011	0.000	0.000	0.000	0.000
99	X	99	ILE	0	-0.006	-0.012	13.868	-0.040	-0.040	0.000	0.000	0.000	0.000
100	X	100	PRO	0	-0.008	-0.001	17.493	0.030	0.030	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.059	0.019	19.113	-0.034	-0.034	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.023	0.009	20.653	-0.014	-0.014	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.030	0.022	13.328	-0.013	-0.013	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.026	0.020	16.115	-0.043	-0.043	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.862	0.935	17.177	0.247	0.247	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.042	0.021	16.915	-0.002	-0.002	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.000	-0.026	10.998	-0.086	-0.086	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.033	0.022	14.932	-0.006	-0.006	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.040	0.023	17.172	0.007	0.007	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.033	-0.020	14.076	-0.069	-0.069	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.032	-0.014	11.255	-0.001	-0.001	0.000	0.000	0.000	0.000
112	X	112	LEU	0	0.001	0.001	14.116	0.029	0.029	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.057	-0.037	15.870	0.048	0.048	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.040	0.026	12.930	0.000	0.000	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.001	0.002	13.948	0.017	0.017	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.019	0.011	15.264	0.027	0.027	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.002	0.037	15.175	0.037	0.037	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.008	0.003	13.323	0.006	0.006	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.029	-0.053	16.001	0.016	0.016	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.114	-0.085	19.096	0.030	0.030	0.000	0.000	0.000	0.000
121	X	121	HIS	0	0.013	-0.005	17.089	0.036	0.036	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.871	0.959	19.897	0.163	0.163	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.001	0.017	15.053	0.025	0.025	0.000	0.000	0.000	0.000
124	X	124	LEU	0	0.009	-0.001	16.945	0.002	0.002	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.016	0.001	8.692	-0.075	-0.075	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.927	0.937	13.798	-0.011	-0.011	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.849	-0.913	11.296	0.751	0.751	0.000	0.000	0.000	0.000
128	X	128	LEU	0	0.014	0.031	11.048	0.145	0.145	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.865	0.928	10.242	-1.000	-1.000	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.061	0.015	9.543	0.160	0.160	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.018	0.001	7.029	-0.205	-0.205	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.075	-0.036	5.738	1.243	1.243	0.000	0.000	0.000	0.000
133	X	133	LEU	0	0.003	0.016	6.085	-0.436	-0.436	0.000	0.000	0.000	0.000
134	X	134	LEU	0	0.003	0.001	2.729	-3.651	-0.568	2.234	-1.034	-4.283	0.004
135	X	135	ILE	0	0.009	-0.006	4.542	0.188	0.412	-0.001	-0.013	-0.210	0.000
136	X	136	ASN	0	-0.059	-0.037	4.983	-1.871	-1.734	-0.001	-0.005	-0.131	0.000
137	X	137	THR	0	0.045	0.005	7.663	0.273	0.273	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.891	-0.935	10.068	-0.853	-0.853	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.013	0.008	11.542	0.137	0.137	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.043	-0.009	10.996	0.129	0.129	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.024	-0.015	8.855	-0.278	-0.278	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.832	0.919	6.883	1.674	1.674	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.009	0.005	7.784	0.214	0.214	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.035	0.015	3.034	-0.845	-0.453	0.100	-0.105	-0.386	0.000
145	X	145	ASP	-1	-0.896	-0.965	4.513	1.332	1.443	-0.001	-0.009	-0.102	0.000
146	X	146	PHE	0	0.036	0.014	6.070	0.114	0.114	0.000	0.000	0.000	0.000
147	X	147	GLY	0	0.009	0.019	9.320	-0.067	-0.067	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.023	-0.022	6.398	-0.018	-0.018	0.000	0.000	0.000	0.000
149	X	149	ALA	0	-0.017	0.001	10.382	0.068	0.068	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.849	0.911	12.419	0.024	0.024	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.012	0.025	12.210	-0.026	-0.026	0.000	0.000	0.000	0.000
152	X	152	PHE	0	0.011	-0.009	10.083	-0.028	-0.028	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.022	0.029	15.561	0.036	0.036	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.043	-0.039	17.068	0.007	0.007	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.005	0.015	16.949	-0.010	-0.010	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.062	0.017	18.379	0.030	0.030	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.870	0.930	18.444	-0.382	-0.382	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.004	0.014	13.492	-0.047	-0.047	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.059	-0.045	11.412	-0.030	-0.030	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.009	-0.004	13.853	-0.052	-0.052	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.035	0.029	16.678	-0.024	-0.024	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.903	-0.931	15.083	0.604	0.604	0.000	0.000	0.000	0.000
163	X	163	VAL	0	0.028	0.005	17.521	0.006	0.006	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.034	-0.010	16.745	0.042	0.042	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.012	-0.009	16.019	-0.063	-0.063	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.027	-0.008	18.524	-0.017	-0.017	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.029	-0.021	17.042	-0.023	-0.023	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.042	0.033	13.911	-0.021	-0.021	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.931	0.988	18.957	-0.264	-0.264	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.056	0.028	21.612	-0.011	-0.011	0.000	0.000	0.000	0.000
171	X	171	PRO	0	-0.003	0.013	23.874	0.011	0.011	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.731	-0.864	25.897	0.013	0.013	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.030	-0.010	21.962	0.003	0.003	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.032	-0.016	25.577	0.003	0.003	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.005	0.014	28.244	0.001	0.001	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.086	0.051	30.071	-0.007	-0.007	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.116	-0.055	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.952	0.980	28.631	-0.037	-0.037	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.020	-0.013	26.680	0.000	0.000	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.050	0.023	21.060	0.005	0.005	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.047	0.022	23.841	-0.006	-0.006	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.037	-0.002	19.600	0.020	0.020	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.028	0.015	20.613	-0.003	-0.003	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.011	0.010	19.518	0.005	0.005	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.755	-0.868	16.337	-0.003	-0.003	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.025	0.005	17.755	-0.003	-0.003	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.048	0.038	20.247	-0.012	-0.012	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.014	-0.022	16.581	0.000	0.000	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.013	-0.006	14.835	0.016	0.016	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.043	0.013	17.294	-0.020	-0.020	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.049	-0.029	18.305	0.002	0.002	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.023	0.000	12.703	0.013	0.013	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.047	-0.047	15.914	-0.044	-0.044	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.054	0.035	18.139	-0.011	-0.011	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.943	-0.947	14.760	0.121	0.121	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.014	-0.009	14.126	-0.045	-0.045	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.035	-0.009	16.702	-0.026	-0.026	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.059	-0.050	19.679	0.021	0.021	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.862	0.941	17.659	0.071	0.071	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.964	0.984	17.908	-0.032	-0.032	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.043	0.027	18.099	-0.019	-0.019	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.021	0.016	19.054	-0.012	-0.012	0.000	0.000	0.000	0.000
203	X	203	PHE	0	-0.019	-0.033	21.387	-0.010	-0.010	0.000	0.000	0.000	0.000
204	X	204	PRO	0	0.014	-0.001	21.435	0.022	0.022	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.009	0.008	22.478	0.008	0.008	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.943	-0.968	23.703	0.279	0.279	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.019	0.003	25.247	0.004	0.004	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.889	-0.959	26.247	0.137	0.137	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.035	0.026	28.169	-0.010	-0.010	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.796	-0.881	28.384	0.128	0.128	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.014	-0.003	22.810	-0.016	-0.016	0.000	0.000	0.000	0.000
212	X	212	LEU	0	-0.009	0.003	27.781	-0.012	-0.012	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.010	-0.002	30.339	-0.011	-0.011	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.803	0.871	25.850	-0.139	-0.139	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.003	0.015	26.226	-0.009	-0.009	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.019	0.000	29.006	-0.010	-0.010	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.844	0.914	31.398	-0.082	-0.082	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.044	-0.004	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.034	-0.016	27.715	-0.011	-0.011	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.050	0.043	31.526	-0.008	-0.008	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.063	-0.051	34.077	0.003	0.003	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.049	-0.005	33.889	-0.006	-0.006	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.869	-0.948	36.288	0.006	0.006	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.723	-0.848	38.670	-0.005	-0.005	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.024	-0.002	40.803	-0.004	-0.004	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.053	-0.025	36.165	-0.005	-0.005	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.048	-0.036	30.280	-0.001	-0.001	0.000	0.000	0.000	0.000
228	X	228	PRO	0	-0.014	-0.006	36.320	0.005	0.005	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.015	0.003	37.341	-0.001	-0.001	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.029	0.000	34.539	0.005	0.005	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.073	-0.077	36.953	0.007	0.007	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.076	-0.047	39.385	0.001	0.001	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.022	0.007	33.255	0.002	0.002	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.047	-0.018	33.117	0.003	0.003	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.891	-0.947	33.730	0.079	0.079	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.021	-0.005	35.682	0.004	0.004	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.917	0.951	37.504	-0.068	-0.068	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.030	0.007	40.792	0.001	0.001	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.027	0.006	41.980	-0.002	-0.002	0.000	0.000	0.000	0.000
240	X	240	PHE	0	-0.019	-0.006	35.642	0.004	0.004	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.009	0.017	37.706	-0.005	-0.005	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.977	0.985	38.960	-0.016	-0.016	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.027	0.024	34.759	-0.002	-0.002	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.035	0.012	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.917	0.957	30.413	0.025	0.025	0.000	0.000	0.000	0.000
246	X	246	GLN	0	0.036	0.024	30.157	-0.005	-0.005	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.846	-0.893	32.787	-0.034	-0.034	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.000	-0.017	26.073	0.003	0.003	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.061	-0.049	29.820	-0.009	-0.009	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.943	0.964	31.908	0.045	0.045	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.032	-0.011	29.380	-0.003	-0.003	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.002	0.008	24.922	0.006	0.006	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.009	0.024	25.660	-0.016	-0.016	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.002	-0.024	22.709	0.001	0.001	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.018	-0.017	22.342	-0.010	-0.010	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.787	-0.905	25.219	-0.132	-0.132	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.808	-0.882	27.986	-0.077	-0.077	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.860	-0.900	29.084	-0.127	-0.127	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.010	-0.011	25.327	-0.003	-0.003	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.794	0.871	25.508	0.097	0.097	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.020	-0.033	27.804	0.012	0.012	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.027	-0.007	23.142	0.007	0.007	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.027	0.019	22.329	0.008	0.008	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.055	-0.042	25.104	0.018	0.018	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.052	-0.038	27.779	0.006	0.006	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.044	-0.014	19.845	-0.005	-0.005	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.017	-0.012	22.730	0.014	0.014	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.008	0.021	26.367	0.010	0.010	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.015	-0.011	28.569	0.005	0.005	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.758	-0.879	29.957	-0.031	-0.031	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.030	-0.010	27.414	-0.009	-0.009	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.079	-0.056	28.294	-0.015	-0.015	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.928	0.963	30.796	0.052	0.052	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.694	0.818	24.343	0.011	0.011	0.000	0.000	0.000	0.000
275	X	275	ILE	0	0.003	0.029	24.440	-0.008	-0.008	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.032	-0.011	23.758	-0.005	-0.005	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.068	0.021	19.118	-0.007	-0.007	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.946	0.964	21.170	0.225	0.225	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.022	-0.010	23.006	-0.006	-0.006	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.036	0.019	22.572	0.003	0.003	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.052	-0.032	19.741	-0.010	-0.010	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.017	0.007	23.008	-0.015	-0.015	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.018	0.015	26.074	0.005	0.005	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.033	-0.005	27.905	-0.014	-0.014	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.018	0.028	21.921	-0.007	-0.007	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.071	-0.049	21.168	-0.022	-0.022	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.026	0.006	25.813	-0.006	-0.006	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.882	-0.928	28.129	-0.216	-0.216	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.024	-0.012	23.093	-0.007	-0.007	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.014	-0.008	22.644	-0.005	-0.005	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.948	0.971	18.728	0.439	0.439	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.028	0.000	17.291	-0.021	-0.021	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.077	0.034	14.867	-0.057	-0.057	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.062	-0.021	10.575	0.075	0.075	0.000	0.000	0.000	0.000
295	X	295	HIS	0	-0.002	-0.017	13.391	-0.034	-0.034	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.034	-0.018	10.587	0.042	0.042	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.877	0.927	15.091	0.242	0.242	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.875	-0.905	16.131	-0.084	-0.084	0.000	0.000	0.000	0.000

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