FMO DATABASE

FMODB ID: PLQV9

Calculation Name: 4FKG-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(5-cyclopropyl-1h-pyrazol-3-yl)carbamoyl]benzoic acid

ligand 3-letter code: 4CK

PDB ID: 4FKG

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
LigandResidueName	LIG
LigandFragmentNumber	299
LigandCharge	LIG=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4480359.569263
FMO2-HF: Nuclear repulsion	4361907.535337
FMO2-HF: Total energy	-118452.033926
FMO2-MP2: Total energy	-118802.104936

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.
-189.812	-169.992	53.367	-21.749	-51.438	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.
-189.812	-169.992	53.367	-21.749	-51.438	-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 : -1 / q_Mulliken : -1.005 / q_NPA : -1.014

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	0.855	0.917	13.450	-14.578	-14.578	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.842	-0.919	17.195	12.284	12.284	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.018	0.000	15.350	-0.258	-0.258	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.038	0.037	10.922	0.589	0.589	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.008	-0.007	13.133	-1.221	-1.221	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.899	0.934	10.972	-20.663	-20.663	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.071	-0.057	7.882	-1.374	-1.374	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.790	-0.840	6.056	36.442	36.442	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.792	0.880	7.305	-26.736	-26.736	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.006	-0.012	2.562	-1.081	2.988	4.853	-2.222	-6.701	0.020
11	X	11	GLY	0	0.020	0.012	3.013	1.332	2.954	0.236	-0.608	-1.249	-0.005
12	X	12	GLU	-1	-0.858	-0.921	5.548	21.466	21.492	-0.001	-0.003	-0.021	0.000
13	X	13	GLY	0	0.007	0.011	7.377	0.064	0.064	0.000	0.000	0.000	0.000
14	X	14	THR	0	-0.073	-0.063	7.868	-0.565	-0.565	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.026	0.009	7.050	-1.398	-1.398	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.042	0.022	7.947	-1.216	-1.216	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.002	0.013	7.484	1.401	1.401	0.000	0.000	0.000	0.000
18	X	18	VAL	0	-0.013	-0.021	2.626	-2.706	-1.525	0.246	-0.288	-1.138	0.000
19	X	19	TYR	0	-0.007	-0.009	5.845	1.467	1.467	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.997	1.014	3.240	-72.190	-69.637	0.044	-1.320	-1.277	0.011
21	X	21	ALA	0	-0.004	-0.023	6.614	-3.485	-3.485	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.936	0.969	8.988	-23.461	-23.461	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.056	0.025	11.762	-1.463	-1.463	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.886	0.944	13.485	-13.746	-13.746	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.006	0.003	17.211	-0.267	-0.267	0.000	0.000	0.000	0.000
26	X	26	THR	0	0.021	0.002	14.962	-0.272	-0.272	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.024	0.032	15.771	0.140	0.140	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.923	-0.961	11.280	19.303	19.303	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.063	-0.039	7.626	0.319	0.319	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.010	0.005	5.807	-1.222	-1.222	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.004	0.017	2.330	1.876	3.582	1.426	-0.843	-2.290	0.003
32	X	32	LEU	0	-0.034	-0.029	4.143	-4.786	-4.472	0.000	-0.053	-0.260	0.000
33	X	33	LYS	1	0.903	0.950	2.036	-25.325	-25.370	3.319	-0.788	-2.486	0.009
34	X	34	LYS	1	0.921	0.972	6.065	-18.082	-18.082	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.041	0.026	8.819	0.604	0.604	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.772	0.852	11.467	-15.336	-15.336	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.034	-0.008	13.671	-0.455	-0.455	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.741	-0.876	16.413	12.877	12.877	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.063	-0.041	19.866	-0.550	-0.550	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.944	-0.956	21.944	10.498	10.498	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.068	-0.042	23.936	-0.437	-0.437	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.947	-0.965	23.460	9.453	9.453	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.033	0.033	19.725	0.404	0.404	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.062	-0.015	14.648	-0.116	-0.116	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.077	0.025	18.036	-0.175	-0.175	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.014	-0.006	19.193	0.291	0.291	0.000	0.000	0.000	0.000
47	X	47	THR	0	0.022	0.010	20.046	0.191	0.191	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.025	0.017	16.984	-0.059	-0.059	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.004	0.003	15.177	0.282	0.282	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.986	1.000	15.649	-9.696	-9.696	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.783	-0.885	14.949	10.623	10.623	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.016	0.009	10.204	0.315	0.315	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.055	-0.039	11.932	0.305	0.305	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.001	0.015	14.391	-0.043	-0.043	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.019	-0.014	8.010	0.057	0.057	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.918	0.965	10.027	-12.504	-12.504	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.967	-0.972	11.049	10.803	10.803	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.012	0.009	11.293	-0.173	-0.173	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.024	-0.028	11.638	1.020	1.020	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.047	0.016	11.639	-0.011	-0.011	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.018	0.010	10.736	0.633	0.633	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.014	-0.016	10.151	0.143	0.143	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.029	-0.016	7.534	0.178	0.178	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.066	-0.032	2.227	-1.605	-0.781	2.863	-0.763	-2.924	0.000
65	X	65	LYS	1	0.865	0.925	4.926	-14.579	-14.457	-0.001	-0.003	-0.118	0.000
66	X	66	LEU	0	-0.042	-0.013	5.927	0.425	0.425	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.011	-0.023	6.662	-0.564	-0.564	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.872	-0.938	8.731	13.922	13.922	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.084	-0.047	9.281	0.454	0.454	0.000	0.000	0.000	0.000
70	X	70	ILE	0	0.009	0.003	11.500	-0.084	-0.084	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.014	0.009	13.825	0.759	0.759	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.050	0.034	16.549	-0.410	-0.410	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.962	-0.992	18.648	12.794	12.794	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.024	0.032	19.498	-0.132	-0.132	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.833	0.885	16.492	-11.803	-11.803	0.000	0.000	0.000	0.000
76	X	76	LEU	0	-0.026	-0.012	11.791	0.416	0.416	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.052	-0.030	9.366	0.533	0.533	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.014	-0.027	6.309	-0.953	-0.953	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.031	-0.010	5.840	1.646	1.646	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.054	0.022	2.476	-4.096	-2.438	3.179	-1.052	-3.785	-0.011
81	X	81	GLU	-1	-0.737	-0.844	3.701	20.797	21.336	0.001	-0.205	-0.334	-0.001
82	X	82	PHE	0	-0.040	-0.032	2.061	-17.535	-13.489	11.377	-5.334	-10.089	-0.017
83	X	83	LEU	0	0.029	0.009	2.097	-9.559	-10.598	7.337	-1.606	-4.692	0.022
84	X	84	HIS	0	-0.004	0.000	1.808	-10.178	-13.101	14.966	-5.453	-6.590	-0.045
85	X	85	GLN	0	0.033	0.013	3.905	1.994	2.559	0.003	0.260	-0.829	0.001
86	X	86	ASP	-1	-0.790	-0.879	4.980	33.430	33.841	-0.001	-0.013	-0.397	0.000
87	X	87	LEU	0	0.042	0.007	6.642	-0.419	-0.419	0.000	0.000	0.000	0.000
88	X	88	LYS	1	0.952	0.985	8.997	-21.210	-21.210	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.908	0.952	3.260	-44.371	-43.834	0.016	-0.107	-0.447	0.001
90	X	90	PHE	0	-0.019	0.004	8.871	-0.811	-0.811	0.000	0.000	0.000	0.000
91	X	91	MET	0	0.020	-0.011	11.487	-1.616	-1.616	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.982	-0.991	11.750	21.106	21.106	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.007	0.002	12.203	-1.098	-1.098	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.030	-0.016	14.105	-1.009	-1.009	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.009	0.002	17.079	-1.131	-1.131	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.068	-0.047	18.955	-0.875	-0.875	0.000	0.000	0.000	0.000
97	X	97	THR	0	0.002	0.006	19.028	-0.425	-0.425	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.066	-0.021	20.813	-0.677	-0.677	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.039	0.023	17.114	0.526	0.526	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.054	0.030	20.672	-0.680	-0.680	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.070	0.039	22.157	0.343	0.343	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.018	-0.011	23.370	0.154	0.154	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.013	0.022	17.057	0.044	0.044	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.028	0.007	19.130	0.409	0.409	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.876	0.955	19.382	-10.143	-10.143	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.068	0.043	19.049	-0.153	-0.153	0.000	0.000	0.000	0.000
107	X	107	TYR	0	-0.008	-0.025	12.758	-0.225	-0.225	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.000	0.006	15.418	0.256	0.256	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.009	-0.003	17.469	-0.142	-0.142	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.070	-0.044	14.170	0.340	0.340	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.017	0.017	11.522	-0.099	-0.099	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.021	-0.026	13.681	-0.174	-0.174	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.016	-0.001	15.889	-0.214	-0.214	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.042	0.023	12.116	-0.300	-0.300	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.022	-0.011	13.007	-0.326	-0.326	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.032	0.020	14.417	-0.371	-0.371	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.003	0.017	14.741	-0.464	-0.464	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.009	-0.003	13.823	-0.049	-0.049	0.000	0.000	0.000	0.000
119	X	119	HIS	0	0.032	-0.015	16.255	-0.653	-0.653	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.122	-0.091	18.473	-0.480	-0.480	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.022	0.014	18.801	-0.445	-0.445	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.893	0.937	20.763	-8.886	-8.886	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.016	0.009	14.476	0.078	0.078	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.022	-0.028	15.625	0.040	0.040	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.057	-0.032	7.571	-0.698	-0.698	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.883	0.929	12.718	-11.476	-11.476	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.803	-0.885	10.524	16.984	16.984	0.000	0.000	0.000	0.000
128	X	128	LEU	0	0.020	0.028	10.301	1.050	1.050	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.875	0.942	9.702	-19.053	-19.053	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.021	0.010	9.866	0.969	0.969	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.058	0.026	7.755	0.414	0.414	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.081	-0.037	4.982	2.457	2.457	0.000	0.000	0.000	0.000
133	X	133	LEU	0	0.026	0.005	6.088	-1.936	-1.936	0.000	0.000	0.000	0.000
134	X	134	LEU	0	0.002	0.010	2.484	-2.816	0.010	2.504	-0.942	-4.388	0.008
135	X	135	ILE	0	-0.031	-0.037	6.258	-3.158	-3.158	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.007	-0.006	7.337	2.596	2.596	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.030	-0.001	9.961	-0.853	-0.853	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.892	-0.931	12.754	16.395	16.395	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.003	0.015	14.040	-1.056	-1.056	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.055	-0.033	12.474	-1.009	-1.009	0.000	0.000	0.000	0.000
141	X	141	ILE	0	0.023	0.017	9.876	1.519	1.519	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.852	0.947	6.223	-20.428	-20.428	0.000	0.000	0.000	0.000
143	X	143	LEU	0	-0.018	-0.004	6.583	1.232	1.232	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.023	0.016	2.393	-1.253	-0.780	0.999	-0.341	-1.131	-0.001
145	X	145	ASP	-1	-0.877	-0.941	3.667	22.798	23.153	0.001	-0.065	-0.292	0.000
146	X	146	PHE	0	0.006	0.003	5.535	-0.852	-0.852	0.000	0.000	0.000	0.000
147	X	147	GLY	0	0.052	0.022	8.361	-0.064	-0.064	0.000	0.000	0.000	0.000
148	X	148	LEU	0	0.025	0.017	6.730	-0.217	-0.217	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.014	0.018	11.081	-0.235	-0.235	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.814	0.878	13.946	-10.747	-10.747	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.003	0.015	13.020	-0.341	-0.341	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.028	-0.041	10.845	-0.052	-0.052	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.026	0.047	15.103	-0.021	-0.021	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.028	-0.025	13.449	0.541	0.541	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.026	-0.007	14.680	-0.483	-0.483	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.020	-0.017	16.632	0.490	0.490	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.904	0.963	17.998	-11.680	-11.680	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.067	0.060	13.715	-0.320	-0.320	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.018	-0.002	10.595	-0.456	-0.456	0.000	0.000	0.000	0.000
160	X	160	THR	0	0.010	-0.003	15.393	-0.378	-0.378	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.032	0.026	17.619	-0.206	-0.206	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.917	-0.940	16.408	16.177	16.177	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.024	-0.026	18.285	-0.161	-0.161	0.000	0.000	0.000	0.000
164	X	164	VAL	0	0.005	0.013	14.268	0.609	0.609	0.000	0.000	0.000	0.000
165	X	165	THR	0	0.030	0.001	14.781	-0.799	-0.799	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.018	0.000	17.094	-0.024	-0.024	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.090	-0.036	16.023	0.165	0.165	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.081	0.043	15.073	-0.083	-0.083	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.882	0.978	17.933	-12.616	-12.616	0.000	0.000	0.000	0.000
170	X	170	ALA	0	-0.004	0.000	19.607	-0.296	-0.296	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.022	0.008	22.110	-0.035	-0.035	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.726	-0.853	23.920	9.567	9.567	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.068	-0.042	20.920	-0.113	-0.113	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.004	0.008	23.274	0.029	0.029	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.016	0.021	26.006	-0.150	-0.150	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.069	0.057	27.235	-0.257	-0.257	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.091	-0.076	27.286	-0.272	-0.272	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.923	0.960	26.982	-7.438	-7.438	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.003	0.003	26.832	0.004	0.004	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.009	0.000	19.530	0.242	0.242	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.055	0.023	22.580	-0.084	-0.084	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.042	0.014	18.983	0.211	0.211	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.018	0.001	19.374	0.396	0.396	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.000	0.006	17.570	0.073	0.073	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.668	-0.814	15.195	13.102	13.102	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.066	-0.006	16.983	0.438	0.438	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.084	0.039	19.763	-0.108	-0.108	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.019	-0.027	15.526	0.190	0.190	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.035	-0.025	15.694	0.516	0.516	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.039	-0.001	17.456	0.117	0.117	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.089	-0.036	18.823	-0.089	-0.089	0.000	0.000	0.000	0.000
192	X	192	ILE	0	0.010	0.012	13.637	0.241	0.241	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.013	-0.018	17.749	0.141	0.141	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.013	-0.001	20.054	-0.169	-0.169	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.903	-0.925	17.236	16.079	16.079	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.013	-0.013	16.513	-0.019	-0.019	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.050	-0.014	20.219	-0.058	-0.058	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.074	-0.060	22.827	-0.393	-0.393	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.921	0.972	20.569	-13.222	-13.222	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.969	0.992	20.161	-11.633	-11.633	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.031	0.017	18.999	-0.245	-0.245	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.006	0.016	20.698	-0.473	-0.473	0.000	0.000	0.000	0.000
203	X	203	PHE	0	-0.007	-0.016	22.787	-0.523	-0.523	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.016	-0.005	22.488	0.271	0.271	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.028	0.005	23.482	-0.436	-0.436	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.944	-0.967	22.820	12.946	12.946	0.000	0.000	0.000	0.000
207	X	207	SER	0	-0.005	-0.005	24.289	-0.122	-0.122	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.857	-0.937	24.712	9.995	9.995	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.027	0.001	26.343	-0.094	-0.094	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.808	-0.878	27.451	10.353	10.353	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.005	-0.005	22.381	0.075	0.075	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.009	0.009	26.353	0.001	0.001	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.011	-0.005	28.916	-0.180	-0.180	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.774	0.874	26.827	-10.691	-10.691	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.024	0.014	24.801	-0.072	-0.072	0.000	0.000	0.000	0.000
216	X	216	PHE	0	-0.010	-0.024	28.636	-0.141	-0.141	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.931	0.992	32.092	-8.596	-8.596	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.018	-0.020	29.546	-0.245	-0.245	0.000	0.000	0.000	0.000
219	X	219	LEU	0	0.009	-0.007	27.504	-0.173	-0.173	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.004	0.030	32.000	-0.193	-0.193	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.047	-0.043	33.627	0.280	0.280	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.017	0.020	31.657	-0.197	-0.197	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.813	-0.902	34.659	6.822	6.822	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.771	-0.895	37.513	7.007	7.007	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.051	-0.016	39.447	-0.046	-0.046	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.086	-0.047	34.590	0.018	0.018	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.046	-0.035	28.177	0.250	0.250	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.013	0.015	35.227	0.021	0.021	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.017	0.010	35.825	0.113	0.113	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.055	-0.010	32.188	0.089	0.089	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.008	-0.039	34.632	0.037	0.037	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.044	-0.008	36.919	-0.143	-0.143	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.084	-0.030	30.545	0.145	0.145	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.047	-0.036	31.449	-0.073	-0.073	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.902	-0.948	30.844	8.315	8.315	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.061	-0.037	32.875	0.074	0.074	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.949	0.976	34.681	-7.979	-7.979	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.019	-0.012	37.864	0.083	0.083	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.011	0.007	40.289	-0.055	-0.055	0.000	0.000	0.000	0.000
240	X	240	PHE	0	-0.029	0.001	33.372	0.124	0.124	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.059	0.044	37.148	-0.186	-0.186	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.997	0.999	38.484	-6.490	-6.490	0.000	0.000	0.000	0.000
243	X	243	TRP	0	-0.045	-0.013	34.646	-0.078	-0.078	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.029	0.002	38.216	0.002	0.002	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.937	0.978	33.528	-7.920	-7.920	0.000	0.000	0.000	0.000
246	X	246	GLN	0	0.058	0.033	33.747	0.029	0.029	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.831	-0.884	34.908	8.172	8.172	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.046	-0.004	26.821	0.024	0.024	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.011	-0.012	31.908	0.235	0.235	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.851	0.906	33.343	-7.878	-7.878	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.062	-0.033	28.539	0.022	0.022	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.010	-0.006	27.078	0.246	0.246	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.008	0.017	28.593	0.188	0.188	0.000	0.000	0.000	0.000
254	X	254	PRO	0	0.021	0.017	27.294	0.205	0.205	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.058	-0.037	25.543	-0.167	-0.167	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.800	-0.917	28.662	8.754	8.754	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.930	-0.947	30.038	8.125	8.125	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.848	-0.927	30.057	8.567	8.567	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.008	-0.011	26.740	0.169	0.169	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.868	0.919	27.078	-8.713	-8.713	0.000	0.000	0.000	0.000
261	X	261	SER	0	0.003	0.014	29.503	-0.074	-0.074	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.029	-0.004	23.689	-0.027	-0.027	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.032	0.016	23.455	0.067	0.067	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.045	-0.057	25.584	0.060	0.060	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.049	-0.025	27.302	-0.182	-0.182	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.045	-0.001	20.942	0.094	0.094	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.003	-0.014	23.010	0.158	0.158	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.047	0.035	25.940	-0.245	-0.245	0.000	0.000	0.000	0.000
269	X	269	TYR	0	-0.022	-0.025	27.536	0.296	0.296	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.816	-0.919	28.502	8.098	8.098	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.030	-0.025	25.537	0.045	0.045	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.054	-0.021	27.273	0.037	0.037	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.926	0.960	29.928	-7.432	-7.432	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.689	0.837	22.929	-9.752	-9.752	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.007	0.010	23.830	-0.046	-0.046	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.034	0.006	22.979	0.320	0.320	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.061	0.029	18.533	-0.034	-0.034	0.000	0.000	0.000	0.000
278	X	278	LYS	1	1.000	0.981	20.389	-8.944	-8.944	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.021	0.004	22.511	-0.130	-0.130	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.014	0.013	21.828	-0.093	-0.093	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.014	-0.019	19.372	0.007	0.007	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.042	-0.026	22.474	-0.064	-0.064	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.017	0.020	25.690	-0.191	-0.191	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.057	0.010	27.512	0.205	0.205	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.049	0.032	23.379	0.111	0.111	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.086	-0.059	21.529	0.322	0.322	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.026	0.001	26.223	-0.068	-0.068	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.902	-0.938	29.038	9.026	9.026	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.057	-0.027	23.090	0.276	0.276	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.015	0.005	24.418	0.059	0.059	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.929	0.962	15.967	-14.150	-14.150	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.017	0.006	21.133	0.167	0.167	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.056	0.028	17.782	0.490	0.490	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.069	-0.053	14.176	-0.436	-0.436	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.019	0.013	17.279	0.739	0.739	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.038	-0.017	11.978	-0.071	-0.071	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.897	0.946	13.458	-20.246	-20.246	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.867	-0.917	18.843	12.981	12.981	0.000	0.000	0.000	0.000

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