FMO DATABASE

FMODB ID: XY912

Calculation Name: 4EK4-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-bromo-n-(5-methyl-1h-pyrazol-3-yl)benzamide

ligand 3-letter code: 1CK

PDB ID: 4EK4

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	-4483497.652578
FMO2-HF: Nuclear repulsion	4362737.906157
FMO2-HF: Total energy	-120759.746421
FMO2-MP2: Total energy	-121109.267491

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.
-63.917	-53.084	49.213	-19.826	-40.224	0.037

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.
-63.917	-53.084	49.213	-19.826	-40.224	-0.037

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 : -0.037 / 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	0.858	0.933	15.162	0.031	0.031	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.860	-0.942	17.260	0.032	0.032	0.000	0.000	0.000	0.000
3	X	3	ASN	0	-0.024	-0.019	14.697	0.039	0.039	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.016	-0.004	10.861	-0.033	-0.033	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.023	0.017	11.786	0.098	0.098	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.991	1.002	10.997	-0.478	-0.478	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.062	-0.034	9.144	-0.090	-0.090	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.913	-0.944	6.525	1.290	1.290	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.939	0.976	7.836	-0.993	-0.993	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.022	-0.017	2.657	-5.660	-1.545	4.051	-2.059	-6.107	0.024
11	X	11	GLY	0	0.035	0.026	2.809	-2.529	-1.001	0.666	-0.675	-1.519	-0.006
12	X	12	GLU	-1	-0.998	-0.997	5.286	1.044	1.088	-0.001	-0.003	-0.040	0.000
13	X	13	GLY	0	0.022	0.004	7.820	0.098	0.098	0.000	0.000	0.000	0.000
14	X	14	THR	0	-0.039	-0.032	9.542	-0.071	-0.071	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.061	0.034	8.623	-0.122	-0.122	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.004	0.001	10.538	-0.133	-0.133	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.003	0.018	9.654	0.211	0.211	0.000	0.000	0.000	0.000
18	X	18	VAL	0	-0.009	-0.029	3.633	-0.787	-0.395	0.005	-0.049	-0.349	0.000
19	X	19	TYR	0	0.022	0.016	6.559	0.381	0.381	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.987	1.018	5.231	0.891	0.891	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.013	-0.022	7.157	-0.252	-0.252	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.934	0.965	9.560	0.047	0.047	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.046	0.028	11.398	0.087	0.087	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.909	0.946	12.805	0.064	0.064	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.037	-0.022	16.151	0.008	0.008	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.018	-0.014	13.394	0.029	0.029	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.054	0.050	15.337	0.012	0.012	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.859	-0.918	10.659	-0.623	-0.623	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.095	-0.061	7.127	0.068	0.068	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.019	0.004	5.628	-0.194	-0.194	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.021	0.023	2.808	-0.872	0.699	2.042	-0.998	-2.615	0.006
32	X	32	LEU	0	-0.027	-0.009	4.426	-2.028	-1.793	0.000	-0.030	-0.205	0.000
33	X	33	LYS	1	0.847	0.920	2.691	-0.263	0.555	0.406	-0.207	-1.017	0.002
34	X	34	LYS	1	0.976	0.996	6.253	-0.722	-0.722	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.010	0.006	8.532	0.065	0.065	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.892	0.931	11.569	-0.317	-0.317	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.032	-0.012	14.957	-0.004	-0.004	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.870	-0.939	17.118	0.109	0.109	0.000	0.000	0.000	0.000
39	X	39	THR	0	0.026	0.011	19.675	0.003	0.003	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.912	-0.949	20.242	-0.044	-0.044	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.030	-0.024	20.645	0.015	0.015	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.935	-0.956	22.219	-0.022	-0.022	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.006	0.005	19.030	-0.022	-0.022	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.016	-0.014	14.945	0.015	0.015	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.072	0.034	17.090	-0.005	-0.005	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.036	0.018	20.009	-0.026	-0.026	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.025	-0.021	20.097	-0.009	-0.009	0.000	0.000	0.000	0.000
48	X	48	ALA	0	-0.015	-0.003	16.076	-0.010	-0.010	0.000	0.000	0.000	0.000
49	X	49	ILE	0	-0.010	-0.009	17.085	-0.052	-0.052	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.961	0.973	18.801	0.099	0.099	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.796	-0.845	15.109	-0.316	-0.316	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.024	0.001	10.976	-0.057	-0.057	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.039	-0.039	13.965	-0.091	-0.091	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.021	0.023	16.266	0.002	0.002	0.000	0.000	0.000	0.000
55	X	55	LEU	0	0.016	0.013	9.947	-0.035	-0.035	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.902	0.964	11.432	0.384	0.384	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.948	-0.977	12.422	-0.547	-0.547	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.070	-0.026	11.863	0.055	0.055	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.056	-0.034	11.480	-0.247	-0.247	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.099	0.038	12.168	0.086	0.086	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.016	-0.003	11.923	-0.134	-0.134	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.034	-0.012	11.128	0.021	0.021	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.021	-0.017	8.691	0.079	0.079	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.043	-0.019	2.318	-0.980	-0.563	1.313	-0.356	-1.374	-0.002
65	X	65	LYS	1	0.910	0.969	5.073	0.774	0.866	-0.001	-0.002	-0.090	0.000
66	X	66	LEU	0	0.018	-0.002	5.841	-0.782	-0.782	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.069	-0.018	6.813	0.361	0.361	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.865	-0.956	8.496	-0.276	-0.276	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.034	-0.016	9.399	-0.092	-0.092	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.031	-0.016	11.378	0.066	0.066	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.022	0.020	13.904	0.028	0.028	0.000	0.000	0.000	0.000
72	X	72	THR	0	-0.002	-0.006	14.602	-0.005	-0.005	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.938	-0.982	16.568	0.282	0.282	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.028	-0.016	19.036	0.031	0.031	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.844	0.934	16.290	-0.131	-0.131	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.043	0.021	12.719	-0.023	-0.023	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.023	-0.015	10.233	0.151	0.151	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.005	0.007	7.205	-0.088	-0.088	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.007	-0.004	5.931	0.134	0.134	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.000	-0.005	2.284	-0.679	-0.562	2.708	-0.813	-2.013	-0.004
81	X	81	GLU	-1	-0.739	-0.871	3.717	-2.115	-1.202	0.001	-0.492	-0.422	-0.002
82	X	82	PHE	0	-0.001	0.007	1.800	-20.104	-19.909	14.310	-6.274	-8.231	-0.041
83	X	83	LEU	0	-0.033	-0.030	1.963	-6.889	-11.521	11.976	-2.827	-4.517	0.027
84	X	84	HIS	0	0.040	0.007	1.932	-16.281	-15.988	7.782	-3.310	-4.765	-0.041
85	X	85	GLN	0	-0.013	0.002	3.063	-1.561	0.618	0.664	-0.832	-2.012	-0.005
86	X	86	ASP	-1	-0.836	-0.903	4.170	-0.954	-0.194	0.001	-0.056	-0.704	0.000
87	X	87	LEU	0	-0.010	-0.018	6.432	0.016	0.016	0.000	0.000	0.000	0.000
88	X	88	LYS	1	0.971	0.994	7.981	-0.364	-0.364	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.966	0.981	5.430	-0.803	-0.803	0.000	0.000	0.000	0.000
90	X	90	PHE	0	0.012	0.006	7.778	0.040	0.040	0.000	0.000	0.000	0.000
91	X	91	MET	0	0.016	-0.003	10.401	-0.019	-0.019	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.962	-0.972	10.567	0.305	0.305	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.027	-0.016	10.318	0.003	0.003	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.081	-0.045	12.412	-0.025	-0.025	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.019	0.015	15.563	-0.026	-0.026	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.014	-0.004	17.558	-0.011	-0.011	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.024	-0.018	17.288	-0.008	-0.008	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.001	0.019	19.757	-0.013	-0.013	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.043	-0.002	16.683	0.002	0.002	0.000	0.000	0.000	0.000
100	X	100	PRO	0	-0.008	0.008	20.136	-0.005	-0.005	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.051	0.031	22.419	-0.011	-0.011	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.040	-0.002	23.715	-0.010	-0.010	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.024	0.011	16.991	-0.014	-0.014	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.033	0.000	19.144	-0.023	-0.023	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.824	0.920	19.881	0.070	0.070	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.022	-0.021	19.504	-0.022	-0.022	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.023	0.014	12.438	-0.026	-0.026	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.006	-0.006	16.473	-0.027	-0.027	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.029	0.026	18.443	-0.020	-0.020	0.000	0.000	0.000	0.000
110	X	110	GLN	0	0.015	-0.015	14.734	-0.075	-0.075	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.021	-0.005	13.050	-0.047	-0.047	0.000	0.000	0.000	0.000
112	X	112	LEU	0	0.007	-0.001	14.883	-0.031	-0.031	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.029	-0.011	17.299	-0.017	-0.017	0.000	0.000	0.000	0.000
114	X	114	GLY	0	-0.004	0.005	13.617	-0.028	-0.028	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.009	-0.006	14.327	-0.022	-0.022	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.015	0.017	15.834	0.018	0.018	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.030	0.058	15.389	0.021	0.021	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.026	-0.024	12.594	-0.006	-0.006	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.010	-0.026	15.983	0.038	0.038	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.104	-0.087	19.332	0.037	0.037	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.022	-0.016	17.633	-0.001	-0.001	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.893	0.962	19.870	0.181	0.181	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.007	0.010	14.134	0.024	0.024	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.051	-0.036	16.685	0.003	0.003	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.003	-0.007	9.477	-0.046	-0.046	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.914	0.959	13.519	0.002	0.002	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.845	-0.913	12.067	0.309	0.309	0.000	0.000	0.000	0.000
128	X	128	LEU	0	0.012	0.026	11.913	0.048	0.048	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.856	0.910	10.818	-0.421	-0.421	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.032	0.013	11.087	0.045	0.045	0.000	0.000	0.000	0.000
131	X	131	GLN	0	-0.009	-0.009	5.775	-0.333	-0.333	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.037	-0.015	6.234	0.355	0.355	0.000	0.000	0.000	0.000
133	X	133	LEU	0	-0.007	-0.005	7.175	-0.367	-0.367	0.000	0.000	0.000	0.000
134	X	134	LEU	0	0.011	0.007	2.735	-2.460	-0.922	3.288	-0.812	-4.014	0.005
135	X	135	ILE	0	0.005	-0.008	6.546	-0.191	-0.191	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.044	-0.042	7.250	-0.267	-0.267	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.042	0.021	9.763	0.046	0.046	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.852	-0.921	12.629	-0.492	-0.492	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.028	0.034	13.987	0.029	0.029	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.125	-0.062	11.933	0.003	0.003	0.000	0.000	0.000	0.000
141	X	141	ILE	0	0.048	0.035	10.311	0.002	0.002	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.843	0.942	6.797	1.439	1.439	0.000	0.000	0.000	0.000
143	X	143	LEU	0	-0.001	0.003	7.970	0.188	0.188	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.025	0.003	3.705	-0.706	-0.548	0.003	-0.029	-0.133	0.000
145	X	145	ASP	-1	-0.879	-0.953	5.196	0.511	0.611	-0.001	-0.002	-0.097	0.000
146	X	146	PHE	0	0.016	0.011	6.800	0.233	0.233	0.000	0.000	0.000	0.000
147	X	147	GLY	0	0.096	0.039	9.824	-0.116	-0.116	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.020	-0.005	7.427	0.059	0.059	0.000	0.000	0.000	0.000
149	X	149	ALA	0	-0.009	0.002	11.468	0.068	0.068	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.803	0.865	14.401	0.278	0.278	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.015	0.013	13.803	0.010	0.010	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.017	-0.039	11.846	0.032	0.032	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.025	0.046	15.514	0.040	0.040	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.031	-0.029	14.340	0.021	0.021	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.027	0.005	14.596	-0.018	-0.018	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.016	-0.012	17.703	0.005	0.005	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.962	0.984	18.089	-0.212	-0.212	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.033	0.025	12.657	-0.039	-0.039	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.023	-0.042	11.970	-0.023	-0.023	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.017	0.001	13.212	-0.031	-0.031	0.000	0.000	0.000	0.000
161	X	161	HIS	0	-0.029	-0.017	16.164	-0.020	-0.020	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.842	-0.912	15.014	0.320	0.320	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.034	-0.010	16.817	0.017	0.017	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.040	-0.014	14.716	0.035	0.035	0.000	0.000	0.000	0.000
165	X	165	THR	0	0.011	0.008	15.092	-0.051	-0.051	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.027	-0.005	17.211	-0.021	-0.021	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.050	-0.013	16.342	-0.017	-0.017	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.048	0.003	15.425	0.003	0.003	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.841	0.913	18.105	-0.135	-0.135	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.049	0.033	20.967	-0.002	-0.002	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.048	0.033	23.162	0.008	0.008	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.723	-0.857	24.584	-0.027	-0.027	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.073	-0.044	20.334	0.001	0.001	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.045	0.001	24.031	0.007	0.007	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.027	-0.008	26.497	0.002	0.002	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.043	0.011	27.466	-0.003	-0.003	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.093	-0.043	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.976	0.973	27.412	0.007	0.007	0.000	0.000	0.000	0.000
179	X	179	TYR	0	0.009	0.015	26.509	-0.005	-0.005	0.000	0.000	0.000	0.000
180	X	180	TYR	0	-0.012	0.004	21.547	0.007	0.007	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.012	-0.002	22.999	-0.012	-0.012	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.070	0.019	19.176	0.013	0.013	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.008	0.025	20.367	-0.003	-0.003	0.000	0.000	0.000	0.000
184	X	184	VAL	0	-0.007	-0.010	18.409	0.012	0.012	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.692	-0.828	15.991	-0.149	-0.149	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.058	-0.010	17.819	0.004	0.004	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.043	0.022	20.767	0.004	0.004	0.000	0.000	0.000	0.000
188	X	188	SER	0	0.003	0.000	16.704	0.007	0.007	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.009	-0.010	16.072	0.017	0.017	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.065	0.032	18.317	0.004	0.004	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.079	-0.028	20.001	0.011	0.011	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.004	0.004	14.227	0.014	0.014	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.053	-0.027	18.341	0.005	0.005	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.020	-0.003	20.926	0.003	0.003	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.906	-0.938	16.208	0.141	0.141	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.057	-0.033	16.921	0.001	0.001	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.008	0.005	19.367	-0.002	-0.002	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.028	-0.027	22.162	0.004	0.004	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.844	0.935	18.428	-0.043	-0.043	0.000	0.000	0.000	0.000
200	X	200	ARG	1	1.009	0.995	19.373	-0.060	-0.060	0.000	0.000	0.000	0.000
201	X	201	ALA	0	-0.005	0.010	18.757	-0.011	-0.011	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.009	0.014	20.519	-0.002	-0.002	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.017	-0.007	23.086	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.011	0.000	20.546	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.017	-0.025	22.498	-0.001	-0.001	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.975	-0.979	22.629	0.171	0.171	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.029	0.021	24.035	0.005	0.005	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.768	-0.899	23.705	0.076	0.076	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.045	0.016	26.575	-0.008	-0.008	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.821	-0.892	27.627	0.088	0.088	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.012	0.019	23.212	0.009	0.009	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.040	0.030	26.848	-0.007	-0.007	0.000	0.000	0.000	0.000
213	X	213	PHE	0	-0.007	-0.026	29.286	-0.006	-0.006	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.832	0.889	26.220	-0.096	-0.096	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.006	0.025	25.367	-0.004	-0.004	0.000	0.000	0.000	0.000
216	X	216	PHE	0	-0.002	-0.019	29.239	-0.005	-0.005	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.914	0.959	31.206	-0.061	-0.061	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.037	-0.012	28.363	0.001	0.001	0.000	0.000	0.000	0.000
219	X	219	LEU	0	0.024	0.019	28.821	-0.004	-0.004	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.050	0.032	33.096	-0.006	-0.006	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.082	-0.066	34.930	-0.001	-0.001	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.074	-0.024	33.525	-0.003	-0.003	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.829	-0.931	36.492	0.001	0.001	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.783	-0.894	38.238	-0.015	-0.015	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.028	-0.022	39.412	-0.004	-0.004	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.069	-0.029	35.805	-0.002	-0.002	0.000	0.000	0.000	0.000
227	X	227	TRP	0	0.013	-0.010	29.306	-0.003	-0.003	0.000	0.000	0.000	0.000
228	X	228	PRO	0	-0.020	-0.005	35.475	0.003	0.003	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.039	0.022	36.792	-0.004	-0.004	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.033	0.004	33.244	0.003	0.003	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.070	-0.051	35.802	0.004	0.004	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.039	-0.021	37.523	0.001	0.001	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.017	-0.001	30.649	0.001	0.001	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.048	-0.040	31.573	0.003	0.003	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.800	-0.878	31.166	0.048	0.048	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.028	-0.012	33.144	0.004	0.004	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.852	0.925	33.346	-0.043	-0.043	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.011	-0.002	38.462	0.000	0.000	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.036	-0.014	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	240	PHE	0	-0.006	-0.010	33.689	0.002	0.002	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.038	0.047	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.941	0.980	39.330	-0.019	-0.019	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.015	0.014	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.041	0.021	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.882	0.936	33.908	0.004	0.004	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.003	0.010	34.003	0.001	0.001	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.831	-0.912	35.081	-0.013	-0.013	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.079	0.024	27.999	0.004	0.004	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.070	-0.039	31.977	0.004	0.004	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.908	0.946	34.421	-0.008	-0.008	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.060	-0.036	28.539	0.005	0.005	0.000	0.000	0.000	0.000
252	X	252	VAL	0	0.017	0.012	26.584	0.005	0.005	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.073	0.009	28.830	-0.002	-0.002	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.006	-0.011	29.114	0.005	0.005	0.000	0.000	0.000	0.000
255	X	255	LEU	0	0.000	-0.019	26.896	0.001	0.001	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.816	-0.927	29.930	-0.046	-0.046	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.740	-0.823	31.604	-0.020	-0.020	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.932	-0.963	31.587	-0.056	-0.056	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.035	-0.011	27.889	-0.005	-0.005	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.772	0.828	27.855	0.019	0.019	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.002	0.007	30.438	0.002	0.002	0.000	0.000	0.000	0.000
262	X	262	LEU	0	0.000	0.009	24.223	-0.001	-0.001	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.010	-0.006	24.656	-0.002	-0.002	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.003	-0.005	27.201	0.006	0.006	0.000	0.000	0.000	0.000
265	X	265	GLN	0	0.018	0.010	28.548	0.002	0.002	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.050	-0.019	22.037	-0.001	-0.001	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.032	-0.007	23.573	0.001	0.001	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.058	0.044	27.189	0.007	0.007	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.019	-0.029	28.465	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.753	-0.863	29.514	-0.038	-0.038	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.050	-0.043	26.323	-0.006	-0.006	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.089	-0.053	27.660	-0.007	-0.007	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.859	0.942	30.371	0.034	0.034	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.695	0.818	24.084	0.037	0.037	0.000	0.000	0.000	0.000
275	X	275	ILE	0	0.003	0.018	25.023	-0.008	-0.008	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.032	0.009	23.488	-0.008	-0.008	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.056	0.013	19.554	0.001	0.001	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.987	0.978	21.570	0.188	0.188	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.008	-0.006	23.508	0.004	0.004	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.023	0.002	23.085	0.008	0.008	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.047	-0.009	20.539	0.004	0.004	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.009	-0.002	24.617	-0.001	-0.001	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.027	-0.010	27.377	0.005	0.005	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.056	0.009	29.067	-0.005	-0.005	0.000	0.000	0.000	0.000
285	X	285	PHE	0	-0.001	-0.001	24.667	0.001	0.001	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.040	-0.047	23.033	-0.004	-0.004	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.022	-0.007	27.548	-0.006	-0.006	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.818	-0.884	29.065	-0.092	-0.092	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.043	-0.009	23.069	0.000	0.000	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.038	0.027	23.977	-0.008	-0.008	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.891	0.960	15.379	0.354	0.354	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.031	0.008	19.732	-0.003	-0.003	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.053	0.007	18.005	-0.028	-0.028	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.052	-0.035	14.881	0.016	0.016	0.000	0.000	0.000	0.000
295	X	295	HIS	0	-0.013	0.002	14.094	0.056	0.056	0.000	0.000	0.000	0.000
296	X	296	LEU	0	0.011	0.002	15.763	0.012	0.012	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.853	0.928	14.439	0.093	0.093	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.869	-0.910	16.878	-0.169	-0.169	0.000	0.000	0.000	0.000

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