FMO DATABASE

FMODB ID: XMRLZ

Calculation Name: 4FKW-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-methylpropyl (3z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxylate

ligand 3-letter code: 62K

PDB ID: 4FKW

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	-4522859.855857
FMO2-HF: Nuclear repulsion	4403612.744027
FMO2-HF: Total energy	-119247.11183
FMO2-MP2: Total energy	-119598.534784

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-135.210	-95.917	86.971	-37.390	-88.873	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.
-135.21	-95.917	86.971	-37.39	-88.873	-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 : -0.002 / q_NPA : 0.000

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	0.887	0.938	13.643	0.657	0.657	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.792	-0.894	15.417	-0.795	-0.795	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.003	-0.001	14.226	0.038	0.038	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.012	-0.007	10.688	-0.144	-0.144	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.045	-0.030	12.412	-0.033	-0.033	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.944	0.975	10.205	0.947	0.947	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.033	-0.036	8.474	0.233	0.233	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.879	-0.930	2.653	-17.417	-14.881	0.278	-1.328	-1.485	-0.017
9	X	9	LYS	1	0.858	0.929	5.354	0.361	0.420	-0.001	-0.016	-0.043	0.000
10	X	10	ILE	0	-0.007	0.001	2.213	-9.602	-4.525	7.647	-3.166	-9.559	0.020
11	X	11	GLY	0	0.020	0.010	2.666	-0.776	0.757	2.183	-0.913	-2.802	-0.008
12	X	12	GLU	-1	-0.920	-0.963	2.673	-0.503	0.153	0.954	-0.104	-1.506	-0.002
13	X	13	GLY	0	0.064	0.027	2.627	-2.590	-1.060	0.982	-0.809	-1.704	-0.006
14	X	14	THR	0	0.017	-0.001	3.412	0.430	0.302	-0.003	0.354	-0.224	0.000
15	X	15	TYR	0	0.071	0.046	4.214	0.086	0.221	-0.001	-0.008	-0.126	0.000
16	X	16	GLY	0	-0.027	-0.016	4.763	0.471	0.570	-0.001	-0.006	-0.092	0.000
17	X	17	VAL	0	-0.084	-0.035	4.647	-0.932	-0.696	-0.001	-0.016	-0.219	0.000
18	X	18	VAL	0	-0.013	0.001	2.544	-3.346	-0.454	2.852	-1.162	-4.582	0.012
19	X	19	TYR	0	-0.018	-0.020	5.346	-1.414	-1.173	-0.001	-0.005	-0.235	0.000
20	X	20	LYS	1	0.979	1.010	4.476	6.872	7.245	-0.001	-0.017	-0.355	0.000
21	X	21	ALA	0	0.029	0.008	7.273	0.508	0.508	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.876	0.915	8.942	1.537	1.537	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.069	0.047	11.114	0.304	0.304	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.915	0.957	12.579	0.911	0.911	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.008	0.034	16.051	0.092	0.092	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.044	-0.044	13.597	0.045	0.045	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.011	0.006	14.831	0.025	0.025	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.853	-0.898	10.024	-1.817	-1.817	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.040	-0.019	6.486	-0.060	-0.060	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.007	-0.022	5.372	-0.019	-0.019	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.008	0.012	2.585	-1.070	0.125	2.101	-0.879	-2.417	0.003
32	X	32	LEU	0	-0.029	-0.004	4.439	-0.186	0.165	0.000	-0.027	-0.324	0.000
33	X	33	LYS	1	0.835	0.885	1.782	-28.089	-30.948	11.580	-3.833	-4.888	0.046
34	X	34	LYS	1	0.933	0.978	6.497	-0.521	-0.521	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.024	0.007	6.664	0.610	0.610	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.872	0.942	8.406	-0.889	-0.889	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.014	-0.003	10.322	0.016	0.016	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.935	-0.972	13.383	0.302	0.302	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.061	-0.039	15.587	-0.044	-0.044	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.809	-0.898	17.975	0.199	0.199	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.095	-0.057	17.936	-0.031	-0.031	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.888	-0.944	17.517	0.285	0.285	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.025	0.029	18.489	-0.008	-0.008	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.090	-0.057	16.219	-0.029	-0.029	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.061	0.056	19.032	-0.042	-0.042	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.035	-0.017	21.259	0.017	0.017	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.008	0.012	21.975	-0.013	-0.013	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.004	-0.008	16.980	0.040	0.040	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.011	0.014	16.927	0.056	0.056	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.844	0.897	17.442	-0.074	-0.074	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.927	-0.964	15.975	0.312	0.312	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.032	0.018	10.693	0.069	0.069	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.066	-0.048	12.894	-0.093	-0.093	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.000	0.007	15.161	-0.080	-0.080	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.050	-0.027	7.954	-0.050	-0.050	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.926	0.971	11.024	0.645	0.645	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.826	-0.873	12.187	-0.191	-0.191	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.018	0.004	11.432	-0.060	-0.060	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.059	-0.029	11.571	-0.118	-0.118	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.065	0.009	11.681	0.053	0.053	0.000	0.000	0.000	0.000
61	X	61	PRO	0	-0.033	-0.023	11.667	-0.149	-0.149	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.005	0.003	11.592	-0.031	-0.031	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.012	-0.001	8.155	0.229	0.229	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.028	0.010	2.428	-1.885	-1.305	3.094	-0.830	-2.844	0.004
65	X	65	LYS	1	0.955	0.965	5.548	2.335	2.335	0.000	0.000	0.000	0.000
66	X	66	LEU	0	0.014	-0.003	4.724	-1.885	-1.822	-0.001	-0.010	-0.052	0.000
67	X	67	LEU	0	-0.033	-0.024	6.843	0.452	0.452	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.885	-0.932	8.640	-0.466	-0.466	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.021	-0.036	9.544	0.113	0.113	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.012	0.014	11.725	-0.060	-0.060	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.032	-0.009	13.488	0.121	0.121	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.002	0.016	16.224	-0.017	-0.017	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.909	-0.966	18.390	-0.092	-0.092	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.050	-0.024	18.891	0.036	0.036	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.922	0.968	15.554	-0.061	-0.061	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.023	0.020	11.492	-0.046	-0.046	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.064	-0.047	9.798	0.194	0.194	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.016	-0.006	6.420	-0.013	-0.013	0.000	0.000	0.000	0.000
79	X	79	VAL	0	0.005	0.018	6.484	-0.038	-0.038	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.024	-0.004	2.336	-3.791	-0.629	2.423	-1.462	-4.122	-0.011
81	X	81	GLU	-1	-0.756	-0.862	3.153	-4.011	-2.493	0.017	-0.562	-0.973	-0.002
82	X	82	PHE	0	-0.007	0.001	1.790	-21.964	-21.887	14.395	-6.457	-8.015	-0.034
83	X	83	LEU	0	-0.038	-0.024	1.831	-3.261	-8.460	11.276	-2.653	-3.425	0.021
84	X	84	HIS	0	0.037	0.019	2.287	-12.835	-10.177	3.659	-2.224	-4.092	-0.031
85	X	85	GLN	0	0.051	0.019	2.793	-6.229	-1.060	5.348	-3.222	-7.295	-0.004
86	X	86	ASP	-1	-0.865	-0.930	2.570	-5.000	-1.990	1.606	0.169	-4.784	-0.010
87	X	87	LEU	0	0.040	0.010	4.014	0.994	1.357	0.012	-0.034	-0.340	0.000
88	X	88	LYS	1	0.952	0.980	6.312	-0.750	-0.750	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.942	0.980	2.084	-10.756	-11.009	6.123	-1.842	-4.028	0.026
90	X	90	PHE	0	0.012	0.011	6.801	-0.256	-0.256	0.000	0.000	0.000	0.000
91	X	91	MET	0	-0.007	0.006	8.977	-0.376	-0.376	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.963	-0.974	9.096	2.348	2.348	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.008	-0.012	8.842	-0.239	-0.239	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.051	-0.036	10.816	-0.288	-0.288	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.026	0.022	14.036	-0.228	-0.228	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.034	-0.027	15.940	-0.146	-0.146	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.053	-0.031	16.267	-0.083	-0.083	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.014	0.001	17.664	-0.099	-0.099	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.057	0.015	14.046	0.070	0.070	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.003	0.005	18.018	-0.063	-0.063	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.043	0.000	20.508	-0.007	-0.007	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.047	0.023	22.188	-0.011	-0.011	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.012	0.034	14.847	-0.032	-0.032	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.033	0.015	17.881	-0.047	-0.047	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.887	0.954	18.904	-0.153	-0.153	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.055	0.033	17.667	-0.055	-0.055	0.000	0.000	0.000	0.000
107	X	107	TYR	0	-0.050	-0.036	12.586	-0.080	-0.080	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.024	0.006	16.216	-0.050	-0.050	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.062	0.033	17.873	-0.014	-0.014	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.023	-0.021	15.069	-0.111	-0.111	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.018	-0.013	11.271	-0.029	-0.029	0.000	0.000	0.000	0.000
112	X	112	LEU	0	0.006	-0.006	15.054	0.033	0.033	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.059	-0.019	16.924	0.030	0.030	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.003	-0.006	14.371	-0.012	-0.012	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.011	-0.010	13.360	0.055	0.055	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.019	0.016	16.245	0.022	0.022	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.001	0.014	14.309	0.002	0.002	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.056	-0.020	14.065	0.034	0.034	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.042	-0.043	16.006	-0.012	-0.012	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.081	-0.040	19.208	-0.012	-0.012	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.025	-0.013	17.179	-0.014	-0.014	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.925	0.956	18.310	-0.095	-0.095	0.000	0.000	0.000	0.000
123	X	123	VAL	0	0.013	0.026	13.854	0.049	0.049	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.041	-0.023	14.196	-0.043	-0.043	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.004	-0.029	5.905	-0.031	-0.031	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.853	0.918	9.421	-0.389	-0.389	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.837	-0.913	5.818	0.211	0.211	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.045	-0.001	6.793	-0.218	-0.218	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.903	0.953	5.984	0.100	0.100	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.082	0.032	6.694	-0.238	-0.238	0.000	0.000	0.000	0.000
131	X	131	GLN	0	-0.028	-0.014	2.329	-0.476	0.603	0.657	-0.381	-1.355	-0.001
132	X	132	ASN	0	-0.054	-0.040	2.449	-4.991	-2.265	1.750	-1.650	-2.826	-0.012
133	X	133	LEU	0	-0.011	0.008	3.379	1.032	1.143	0.010	0.232	-0.354	0.000
134	X	134	LEU	0	0.002	0.002	2.494	-4.134	-1.313	5.671	-1.321	-7.170	0.007
135	X	135	ILE	0	-0.002	-0.004	5.302	0.241	0.241	0.000	0.000	0.000	0.000
136	X	136	ASN	0	0.039	0.003	5.507	-0.623	-0.623	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.042	0.002	8.025	0.247	0.247	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.919	-0.943	10.719	-0.306	-0.306	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.003	-0.018	12.243	0.016	0.016	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.072	-0.016	10.396	0.020	0.020	0.000	0.000	0.000	0.000
141	X	141	ILE	0	0.005	-0.015	9.763	0.054	0.054	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.799	0.908	6.741	2.099	2.099	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.040	0.024	8.159	0.060	0.060	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.047	0.011	3.294	-1.100	-0.009	0.230	-0.439	-0.882	0.003
145	X	145	ASP	-1	-0.867	-0.919	2.310	-2.170	2.268	1.565	-2.221	-3.782	-0.013
146	X	146	PHE	0	-0.025	-0.004	3.710	-1.441	-1.071	0.025	-0.095	-0.300	0.000
147	X	147	GLY	0	0.051	0.016	7.431	0.269	0.269	0.000	0.000	0.000	0.000
148	X	148	LEU	0	0.031	0.016	7.643	-0.283	-0.283	0.000	0.000	0.000	0.000
149	X	149	ALA	0	-0.028	-0.016	11.312	-0.177	-0.177	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.933	0.975	13.374	-0.429	-0.429	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.032	0.016	13.463	-0.057	-0.057	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.017	-0.020	11.555	-0.030	-0.030	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.061	0.055	13.972	-0.095	-0.095	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.037	-0.025	11.430	0.145	0.145	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.021	0.004	6.946	-0.034	-0.034	0.000	0.000	0.000	0.000
156	X	156	VAL	0	-0.026	-0.022	9.426	-0.104	-0.104	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.958	0.979	10.291	-0.313	-0.313	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.034	0.035	6.476	0.088	0.088	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.013	-0.040	8.682	0.035	0.035	0.000	0.000	0.000	0.000
160	X	160	THR	0	0.025	0.024	10.454	-0.032	-0.032	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.018	0.019	12.344	0.008	0.008	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.933	-0.959	10.191	0.263	0.263	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.030	-0.030	10.987	0.006	0.006	0.000	0.000	0.000	0.000
164	X	164	VAL	0	0.031	0.029	8.993	-0.029	-0.029	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.036	-0.027	8.601	-0.017	-0.017	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.003	0.011	10.874	0.014	0.014	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.050	-0.034	13.218	0.003	0.003	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.023	0.008	10.386	-0.029	-0.029	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.813	0.916	13.491	-0.239	-0.239	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.036	0.028	15.421	-0.004	-0.004	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.044	0.014	18.373	0.001	0.001	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.750	-0.874	20.709	0.205	0.205	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.072	-0.034	16.790	-0.002	-0.002	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.051	-0.012	18.497	0.000	0.000	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.038	0.016	21.402	-0.007	-0.007	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.063	0.039	22.737	-0.008	-0.008	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.046	0.004	22.474	0.001	0.001	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.987	0.956	20.119	-0.218	-0.218	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.038	-0.010	20.390	0.024	0.024	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.021	0.023	15.024	0.009	0.009	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.043	0.015	20.979	0.008	0.008	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.027	-0.027	18.511	0.016	0.016	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.024	0.033	18.196	0.011	0.011	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.029	0.026	15.331	-0.005	-0.005	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.743	-0.867	13.170	0.412	0.412	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.027	-0.006	14.895	-0.011	-0.011	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.068	0.032	16.835	-0.006	-0.006	0.000	0.000	0.000	0.000
188	X	188	SER	0	0.017	0.014	12.026	0.006	0.006	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.018	-0.022	13.500	0.000	0.000	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.037	0.020	14.973	0.005	0.005	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.063	-0.027	14.683	0.012	0.012	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.018	-0.013	10.745	0.028	0.028	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.027	-0.016	14.736	0.043	0.043	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.037	0.026	18.116	0.020	0.020	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.911	-0.950	14.069	0.585	0.585	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.066	-0.034	13.837	0.043	0.043	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.007	-0.014	17.851	0.029	0.029	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.031	-0.012	20.734	0.005	0.005	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.868	0.956	18.644	-0.623	-0.623	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.967	0.988	16.958	-0.433	-0.433	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.005	-0.005	15.604	-0.035	-0.035	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.045	0.038	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.018	-0.014	18.354	-0.013	-0.013	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.012	-0.010	17.443	-0.007	-0.007	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.022	-0.015	18.028	-0.002	-0.002	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.949	-0.980	17.733	0.286	0.286	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.048	0.019	19.550	-0.008	-0.008	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.873	-0.954	18.270	0.232	0.232	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.003	0.018	20.298	-0.002	-0.002	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.803	-0.894	22.169	0.240	0.240	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.033	0.012	17.410	0.010	0.010	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.018	0.022	20.595	0.002	0.002	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.007	-0.017	23.302	-0.003	-0.003	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.819	0.917	21.073	-0.270	-0.270	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.034	0.034	20.779	0.001	0.001	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.047	0.022	24.365	-0.005	-0.005	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.894	0.950	26.979	-0.224	-0.224	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.051	-0.022	24.848	0.008	0.008	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.015	-0.027	24.656	-0.006	-0.006	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.008	0.015	28.718	-0.010	-0.010	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.017	-0.019	30.165	0.005	0.005	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.046	-0.006	28.851	-0.004	-0.004	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.820	-0.916	31.557	0.108	0.108	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.833	-0.911	33.820	0.107	0.107	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.075	-0.032	35.676	-0.002	-0.002	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.096	-0.060	31.897	0.001	0.001	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.050	-0.026	25.528	0.005	0.005	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.058	0.029	31.815	0.002	0.002	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.029	0.026	31.174	-0.002	-0.002	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.046	-0.027	29.237	0.006	0.006	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.028	-0.034	30.388	0.006	0.006	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.019	-0.007	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.107	-0.017	25.577	0.008	0.008	0.000	0.000	0.000	0.000
234	X	234	PRO	0	0.050	0.017	26.837	-0.003	-0.003	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.951	-0.962	26.300	0.165	0.165	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.015	-0.012	28.258	0.001	0.001	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.920	0.948	30.454	-0.149	-0.149	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.003	0.002	33.419	0.002	0.002	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.046	-0.020	35.599	-0.002	-0.002	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.010	0.025	29.134	0.002	0.002	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.019	0.007	30.858	-0.005	-0.005	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.963	0.988	32.885	-0.116	-0.116	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.008	-0.017	29.349	0.005	0.005	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.016	0.006	33.532	-0.004	-0.004	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.945	0.987	28.720	-0.151	-0.151	0.000	0.000	0.000	0.000
246	X	246	GLN	0	0.003	0.002	30.292	-0.003	-0.003	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.825	-0.874	30.804	0.163	0.163	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.102	0.022	25.012	0.011	0.011	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.106	-0.086	29.176	0.013	0.013	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.862	0.934	30.946	-0.179	-0.179	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.007	-0.006	25.138	0.012	0.012	0.000	0.000	0.000	0.000
252	X	252	VAL	0	0.021	0.018	23.129	0.015	0.015	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.086	0.015	25.835	0.006	0.006	0.000	0.000	0.000	0.000
254	X	254	PRO	0	0.005	-0.005	26.593	0.015	0.015	0.000	0.000	0.000	0.000
255	X	255	LEU	0	0.046	-0.005	23.930	0.013	0.013	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.861	-0.927	27.443	0.139	0.139	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.936	-0.982	29.164	0.123	0.123	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.836	-0.911	30.060	0.106	0.106	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.002	-0.008	26.192	-0.002	-0.002	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.903	0.937	25.871	-0.168	-0.168	0.000	0.000	0.000	0.000
261	X	261	SER	0	0.033	0.041	27.932	0.000	0.000	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.015	0.000	23.102	-0.002	-0.002	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.017	0.015	21.607	0.000	0.000	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.031	-0.047	24.314	0.004	0.004	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.046	-0.022	26.706	-0.008	-0.008	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.046	-0.026	18.667	-0.003	-0.003	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.057	-0.024	19.318	0.009	0.009	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.032	0.026	23.075	0.001	0.001	0.000	0.000	0.000	0.000
269	X	269	TYR	0	-0.023	-0.025	24.698	0.008	0.008	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.763	-0.881	25.361	0.141	0.141	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.009	-0.006	23.260	-0.002	-0.002	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.088	-0.048	25.014	-0.006	-0.006	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.921	0.951	27.701	-0.109	-0.109	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.736	0.834	20.327	-0.193	-0.193	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.035	0.005	23.331	-0.005	-0.005	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.065	0.020	23.078	0.007	0.007	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.034	0.007	19.571	-0.006	-0.006	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.989	0.986	21.584	-0.053	-0.053	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.006	0.007	24.560	-0.011	-0.011	0.000	0.000	0.000	0.000
280	X	280	ALA	0	-0.017	-0.017	22.382	-0.004	-0.004	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.020	-0.004	21.210	0.003	0.003	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.040	-0.024	24.530	-0.013	-0.013	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.006	0.013	26.826	-0.003	-0.003	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.061	0.010	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.030	0.038	23.353	0.004	0.004	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.065	-0.059	22.190	0.011	0.011	0.000	0.000	0.000	0.000
287	X	287	GLN	0	0.012	0.012	27.429	-0.010	-0.010	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.930	-0.953	28.487	0.056	0.056	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.048	-0.032	22.464	0.023	0.023	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.010	0.009	23.397	-0.019	-0.019	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.941	0.967	15.093	0.331	0.331	0.000	0.000	0.000	0.000
292	X	292	PRO	0	0.000	0.016	18.893	-0.024	-0.024	0.000	0.000	0.000	0.000
293	X	293	VAL	0	-0.003	0.002	15.056	-0.017	-0.017	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.014	0.008	11.656	0.071	0.071	0.000	0.000	0.000	0.000
295	X	295	HIS	0	-0.003	-0.003	12.605	-0.144	-0.144	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.039	-0.020	7.010	0.310	0.310	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.910	0.932	7.427	-1.340	-1.340	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.911	-0.922	2.892	1.979	3.562	0.543	-0.453	-1.673	0.004

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