FMO DATABASE

FMODB ID: X6Z4Z

Calculation Name: 4FKQ-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(2z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

ligand 3-letter code: 42K

PDB ID: 4FKQ

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4499555.113457
FMO2-HF: Nuclear repulsion	4380488.572498
FMO2-HF: Total energy	-119066.540959
FMO2-MP2: Total energy	-119417.301897

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.
-125.246	-105.647	85.544	-37.586	-67.556	0.139

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.
-125.246	-105.647	85.544	-37.586	-67.556	-0.139

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 : -0.140 / q_NPA : -0.117

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	0.838	0.906	12.380	0.287	0.287	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.814	-0.915	17.342	-0.301	-0.301	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.070	0.050	15.634	0.145	0.145	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.016	0.013	10.735	0.011	0.011	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.021	-0.012	12.994	0.133	0.133	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.953	0.980	11.339	-0.957	-0.957	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.037	-0.012	9.822	-0.100	-0.100	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.819	-0.903	8.169	3.316	3.316	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.834	0.891	7.415	-4.041	-4.041	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.017	-0.017	2.601	-4.380	-0.240	3.621	-1.747	-6.014	0.016
11	X	11	GLY	0	0.027	0.018	3.172	-1.636	0.532	1.389	-0.975	-2.583	-0.006
12	X	12	GLU	-1	-0.882	-0.937	4.790	1.819	2.100	0.000	-0.027	-0.254	0.000
13	X	13	GLY	0	0.002	0.003	6.375	0.234	0.234	0.000	0.000	0.000	0.000
14	X	14	THR	0	-0.005	-0.010	7.336	-0.331	-0.331	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.045	0.037	7.625	-0.039	-0.039	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.028	-0.014	8.752	-0.099	-0.099	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.017	-0.005	7.755	0.393	0.393	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.001	-0.011	2.732	-5.630	-2.396	1.906	-1.226	-3.914	0.013
19	X	19	TYR	0	-0.036	-0.012	5.966	0.314	0.540	-0.001	-0.007	-0.218	0.000
20	X	20	LYS	1	0.978	1.015	5.645	-3.206	-3.206	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.044	-0.051	6.784	-0.512	-0.512	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.944	0.960	8.928	-0.711	-0.711	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.050	0.027	11.624	-0.079	-0.079	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.846	0.909	13.179	0.133	0.133	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.016	0.020	16.472	0.046	0.046	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.010	-0.012	15.179	0.033	0.033	0.000	0.000	0.000	0.000
27	X	27	GLY	0	-0.005	0.017	15.418	0.059	0.059	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.888	-0.934	11.580	-0.306	-0.306	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.051	-0.025	6.902	-0.022	-0.022	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.009	-0.006	5.917	-0.260	-0.260	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.006	0.002	2.869	0.611	2.062	0.326	-0.503	-1.275	0.004
32	X	32	LEU	0	-0.062	-0.029	4.971	-2.209	-1.941	-0.001	-0.009	-0.257	0.000
33	X	33	LYS	1	0.865	0.928	2.832	8.571	10.203	0.041	-0.644	-1.029	0.002
34	X	34	LYS	1	0.909	0.959	7.093	-0.333	-0.333	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.006	0.003	7.154	-0.074	-0.074	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.934	0.984	10.886	-0.052	-0.052	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.006	-0.022	13.204	-0.146	-0.146	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.897	-0.937	15.647	-0.388	-0.388	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.082	-0.066	19.151	-0.070	-0.070	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.872	-0.919	21.812	-0.263	-0.263	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.049	-0.021	23.849	0.025	0.025	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.928	-0.975	23.569	-0.262	-0.262	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.030	-0.019	20.124	0.032	0.032	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.008	0.017	14.991	-0.014	-0.014	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.091	0.056	18.227	-0.031	-0.031	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.041	0.004	18.315	-0.116	-0.116	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.004	-0.011	18.527	-0.116	-0.116	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.030	0.020	14.578	-0.067	-0.067	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.013	0.000	13.963	-0.266	-0.266	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.863	0.938	15.014	0.846	0.846	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.746	-0.843	14.465	-1.558	-1.558	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.026	0.018	9.436	-0.236	-0.236	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.032	-0.024	11.824	-0.244	-0.244	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.077	0.056	14.277	0.027	0.027	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.039	-0.031	8.940	-0.077	-0.077	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.880	0.948	9.792	1.506	1.506	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.935	-0.964	11.368	-1.407	-1.407	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.027	0.008	9.439	0.190	0.190	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.023	-0.041	10.901	-0.450	-0.450	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.032	0.006	11.210	0.178	0.178	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.075	0.042	11.077	-0.331	-0.331	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.050	-0.037	11.211	-0.008	-0.008	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.056	-0.028	7.527	-0.072	-0.072	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.040	-0.008	2.441	-1.494	-0.088	0.972	-0.486	-1.891	0.001
65	X	65	LYS	1	0.896	0.965	4.345	0.816	1.123	0.000	-0.036	-0.270	0.000
66	X	66	LEU	0	0.030	0.020	5.107	-1.462	-1.400	-0.001	-0.008	-0.053	0.000
67	X	67	LEU	0	-0.057	-0.031	6.314	1.202	1.202	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.873	-0.963	8.827	-1.001	-1.001	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.043	-0.017	9.465	-0.558	-0.558	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.010	0.001	11.846	0.303	0.303	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.012	-0.025	14.146	-0.049	-0.049	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.041	0.021	16.723	0.044	0.044	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.846	-0.912	19.743	-0.100	-0.100	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.026	0.028	19.764	-0.005	-0.005	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.814	0.907	17.358	0.097	0.097	0.000	0.000	0.000	0.000
76	X	76	LEU	0	-0.009	-0.001	12.016	-0.027	-0.027	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.040	-0.031	10.684	0.343	0.343	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.028	0.006	6.350	-0.161	-0.161	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.003	-0.006	6.787	0.332	0.332	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.007	-0.006	2.484	-6.113	-3.241	5.271	-1.872	-6.270	-0.019
81	X	81	GLU	-1	-0.819	-0.903	4.194	-2.223	-1.317	0.000	-0.373	-0.533	-0.001
82	X	82	PHE	0	-0.012	-0.025	1.789	-21.059	-21.011	12.394	-6.089	-6.353	-0.029
83	X	83	LEU	0	0.013	-0.005	1.926	-7.729	-9.852	7.223	-1.794	-3.306	0.026
84	X	84	HIS	0	-0.037	-0.013	2.060	-7.755	-6.545	7.375	-3.304	-5.281	-0.030
85	X	85	GLN	0	0.061	0.028	2.513	-3.558	-0.502	2.927	-1.360	-4.623	-0.005
86	X	86	ASP	-1	-0.812	-0.895	1.693	-34.823	-40.197	19.225	-7.342	-6.509	-0.072
87	X	87	LEU	0	0.054	0.013	4.049	0.460	0.670	0.000	-0.006	-0.204	0.000
88	X	88	LYS	1	0.851	0.926	6.283	1.285	1.285	0.000	0.000	0.000	0.000
89	X	89	LYS	1	1.005	1.011	2.342	-1.997	-0.622	1.004	-0.584	-1.795	0.004
90	X	90	PHE	0	-0.019	-0.009	4.745	1.492	1.583	-0.001	-0.006	-0.084	0.000
91	X	91	MET	0	-0.016	-0.003	7.491	0.421	0.421	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.971	-0.976	7.401	0.736	0.736	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.025	-0.010	7.335	0.287	0.287	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.017	-0.012	9.280	0.212	0.212	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.008	0.001	12.513	-0.086	-0.086	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.012	-0.001	14.598	-0.031	-0.031	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.032	-0.021	14.713	-0.030	-0.030	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.044	-0.019	15.707	-0.043	-0.043	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.042	0.009	12.873	-0.023	-0.023	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.021	0.020	16.342	-0.016	-0.016	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.085	0.016	18.973	-0.046	-0.046	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.052	0.012	21.052	-0.052	-0.052	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.006	0.015	14.033	-0.027	-0.027	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.000	-0.009	16.808	-0.094	-0.094	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.953	1.008	17.923	0.210	0.210	0.000	0.000	0.000	0.000
106	X	106	SER	0	-0.012	0.004	18.179	-0.090	-0.090	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.037	-0.001	11.247	-0.063	-0.063	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.002	-0.008	16.413	-0.136	-0.136	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.030	0.023	18.745	-0.091	-0.091	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.037	-0.036	15.496	-0.126	-0.126	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.006	0.012	12.645	-0.172	-0.172	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.008	0.006	15.295	-0.146	-0.146	0.000	0.000	0.000	0.000
113	X	113	GLN	0	0.000	-0.006	16.822	-0.113	-0.113	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.010	0.021	13.010	-0.038	-0.038	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.000	0.003	13.569	-0.120	-0.120	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.001	-0.001	14.616	0.019	0.019	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.015	-0.006	13.988	0.081	0.081	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.001	0.019	12.094	-0.104	-0.104	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.039	-0.057	14.439	0.160	0.160	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.071	-0.036	17.596	0.131	0.131	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.007	0.015	14.568	0.168	0.168	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.871	0.941	17.755	0.940	0.940	0.000	0.000	0.000	0.000
123	X	123	VAL	0	0.030	0.031	12.588	-0.032	-0.032	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.068	-0.041	14.254	0.030	0.030	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.037	-0.013	6.324	-0.061	-0.061	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.906	0.934	10.286	1.459	1.459	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.883	-0.944	7.571	-1.993	-1.993	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.028	0.013	8.243	-0.255	-0.255	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.941	0.965	6.268	1.236	1.236	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.047	0.028	8.451	-0.093	-0.093	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.029	-0.002	6.033	-0.691	-0.691	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.062	-0.035	4.276	1.138	1.709	0.003	-0.113	-0.461	0.000
133	X	133	LEU	0	0.001	0.017	5.137	-1.130	-0.891	-0.001	-0.009	-0.230	0.000
134	X	134	LEU	0	0.008	0.003	2.777	-4.721	-1.273	2.792	-1.129	-5.112	0.005
135	X	135	ILE	0	0.021	0.017	6.507	0.100	0.100	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.046	-0.043	7.754	0.458	0.458	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.055	0.021	10.277	-0.076	-0.076	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.920	-0.943	12.770	-0.048	-0.048	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.010	0.004	14.662	-0.041	-0.041	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.057	-0.046	13.388	-0.110	-0.110	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.011	-0.002	10.637	0.042	0.042	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.880	0.956	7.243	1.918	1.918	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.029	0.022	8.372	0.096	0.096	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.019	0.004	2.835	-2.085	-0.906	1.753	-0.825	-2.107	0.011
145	X	145	ASP	-1	-0.803	-0.877	1.708	-33.943	-37.424	17.251	-7.323	-6.446	-0.059
146	X	146	PHE	0	0.019	0.016	3.252	2.683	2.750	0.076	0.238	-0.381	0.000
147	X	147	GLY	0	0.049	0.023	6.596	-0.282	-0.282	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.010	-0.010	4.256	0.496	0.626	0.000	-0.027	-0.103	0.000
149	X	149	ALA	0	0.036	0.027	8.226	0.526	0.526	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.744	0.834	10.594	1.909	1.909	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.016	0.000	10.730	0.234	0.234	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.047	-0.023	8.118	0.158	0.158	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.029	0.030	12.576	0.252	0.252	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.036	-0.035	12.221	-0.209	-0.209	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.010	0.014	12.416	0.136	0.136	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.070	0.023	15.128	-0.020	-0.020	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.891	0.927	17.303	0.180	0.180	0.000	0.000	0.000	0.000
158	X	158	THR	0	-0.034	-0.025	12.910	-0.092	-0.092	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.010	-0.009	15.076	0.009	0.009	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.047	-0.041	16.721	-0.022	-0.022	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.022	0.031	18.576	0.045	0.045	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.851	-0.896	16.156	0.552	0.552	0.000	0.000	0.000	0.000
163	X	163	VAL	0	0.017	0.022	16.737	-0.097	-0.097	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.004	-0.003	11.934	0.070	0.070	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.038	-0.018	12.837	-0.038	-0.038	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.048	0.018	14.358	-0.155	-0.155	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.071	-0.020	16.203	-0.087	-0.087	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.021	0.001	12.394	-0.004	-0.004	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.871	0.947	13.819	0.783	0.783	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.076	0.048	17.700	0.075	0.075	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.037	0.012	20.468	0.001	0.001	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.762	-0.858	22.406	-0.700	-0.700	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.054	-0.027	17.491	0.001	0.001	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.021	-0.008	20.481	0.026	0.026	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.031	-0.001	23.563	0.042	0.042	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.089	0.039	24.742	0.018	0.018	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.035	-0.003	23.455	-0.031	-0.031	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.935	0.950	19.298	0.805	0.805	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.012	-0.010	21.166	-0.091	-0.091	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.052	0.023	17.108	-0.019	-0.019	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.039	0.020	21.221	-0.078	-0.078	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.057	0.006	17.502	-0.024	-0.024	0.000	0.000	0.000	0.000
183	X	183	ALA	0	-0.006	-0.007	18.889	-0.054	-0.054	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.011	0.002	16.354	0.025	0.025	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.697	-0.847	13.739	-1.856	-1.856	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.080	-0.019	16.007	-0.018	-0.018	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.075	0.032	18.847	0.063	0.063	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.022	-0.018	14.292	0.018	0.018	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.015	-0.011	15.160	0.015	0.015	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.023	0.010	16.610	0.060	0.060	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.069	-0.045	17.315	0.086	0.086	0.000	0.000	0.000	0.000
192	X	192	ILE	0	0.030	0.027	12.459	0.046	0.046	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.046	-0.024	16.499	0.055	0.055	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.025	0.010	18.789	0.059	0.059	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.863	-0.919	13.468	-0.635	-0.635	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.021	-0.020	13.943	0.049	0.049	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.024	-0.002	15.984	0.060	0.060	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.040	-0.028	18.442	0.057	0.057	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.899	0.958	14.271	0.034	0.034	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.943	0.967	15.981	0.149	0.149	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.034	0.027	17.756	-0.052	-0.052	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.040	0.036	18.711	0.042	0.042	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.003	-0.013	21.139	0.043	0.043	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.034	-0.016	20.621	-0.034	-0.034	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.073	0.029	20.930	0.026	0.026	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.976	-0.981	20.746	-0.118	-0.118	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.074	0.033	22.504	-0.003	-0.003	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.942	-1.008	20.953	-0.521	-0.521	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.001	0.016	23.503	-0.021	-0.021	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.924	-0.958	25.514	-0.186	-0.186	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.005	-0.015	20.779	0.018	0.018	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.027	0.024	24.016	-0.012	-0.012	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.002	-0.010	26.200	0.009	0.009	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.967	0.994	25.684	0.182	0.182	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.026	0.016	22.616	0.008	0.008	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.056	0.021	26.902	0.011	0.011	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.876	0.951	30.509	0.160	0.160	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.019	0.001	27.638	0.027	0.027	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.055	-0.060	26.947	0.007	0.007	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.015	0.022	30.834	-0.005	-0.005	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.075	-0.063	31.973	-0.029	-0.029	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.045	-0.005	30.639	0.008	0.008	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.861	-0.945	33.704	-0.244	-0.244	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.932	-0.971	36.337	-0.274	-0.274	0.000	0.000	0.000	0.000
225	X	225	VAL	0	0.010	0.029	37.882	-0.006	-0.006	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.059	-0.036	34.148	-0.007	-0.007	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.016	-0.035	27.804	-0.025	-0.025	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.041	0.031	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.005	0.008	32.949	0.006	0.006	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.007	0.031	31.503	-0.011	-0.011	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.003	-0.026	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.075	-0.035	31.997	-0.006	-0.006	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.073	-0.029	27.870	-0.041	-0.041	0.000	0.000	0.000	0.000
234	X	234	PRO	0	0.005	0.010	27.902	0.025	0.025	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.818	-0.889	28.664	-0.327	-0.327	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.014	-0.003	30.568	0.020	0.020	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.826	0.882	32.023	0.320	0.320	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.032	0.023	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.002	-0.019	37.220	0.006	0.006	0.000	0.000	0.000	0.000
240	X	240	PHE	0	-0.015	0.018	30.939	0.013	0.013	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.100	0.045	35.643	0.003	0.003	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.868	0.944	36.366	0.206	0.206	0.000	0.000	0.000	0.000
243	X	243	TRP	0	-0.017	-0.015	32.410	0.006	0.006	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.069	0.029	35.813	-0.015	-0.015	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.961	1.002	29.822	0.324	0.324	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.012	0.002	31.436	0.030	0.030	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.799	-0.886	32.248	-0.190	-0.190	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.100	0.031	27.850	0.007	0.007	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.060	-0.043	28.224	0.006	0.006	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.829	0.902	29.912	0.143	0.143	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.018	0.003	26.627	0.013	0.013	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.059	-0.023	23.170	-0.017	-0.017	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.004	0.020	24.825	-0.007	-0.007	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.013	-0.013	22.987	-0.009	-0.009	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.054	-0.018	23.105	0.008	0.008	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.780	-0.904	25.869	-0.235	-0.235	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.722	-0.845	28.169	-0.224	-0.224	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.876	-0.917	29.196	-0.313	-0.313	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.028	-0.023	25.794	-0.043	-0.043	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.754	0.844	26.144	0.184	0.184	0.000	0.000	0.000	0.000
261	X	261	SER	0	0.009	-0.005	28.228	-0.009	-0.009	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.068	-0.028	23.887	-0.025	-0.025	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.007	0.000	23.155	-0.038	-0.038	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.061	-0.045	25.787	-0.007	-0.007	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.023	-0.008	27.600	-0.008	-0.008	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.039	-0.024	20.962	-0.023	-0.023	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.025	-0.018	21.721	-0.048	-0.048	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.042	0.035	24.939	0.026	0.026	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.031	-0.001	26.466	-0.059	-0.059	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.817	-0.903	27.704	-0.496	-0.496	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.017	-0.037	24.997	-0.018	-0.018	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.118	-0.045	26.227	-0.027	-0.027	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.960	0.989	29.018	0.405	0.405	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.693	0.837	21.949	0.701	0.701	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.020	0.005	24.319	-0.032	-0.032	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.031	0.004	23.048	-0.062	-0.062	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.088	0.023	18.773	0.039	0.039	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.972	0.977	20.694	0.846	0.846	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.000	0.002	22.740	0.043	0.043	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.034	0.012	23.058	0.045	0.045	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.040	-0.007	20.599	0.026	0.026	0.000	0.000	0.000	0.000
282	X	282	ALA	0	0.007	0.008	24.526	0.032	0.032	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.003	0.006	27.294	0.027	0.027	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.069	0.012	29.008	-0.006	-0.006	0.000	0.000	0.000	0.000
285	X	285	PHE	0	-0.005	0.009	22.127	0.025	0.025	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.047	-0.044	22.282	-0.008	-0.008	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.018	0.002	27.085	-0.009	-0.009	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.925	-0.966	28.716	-0.200	-0.200	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.051	-0.001	23.301	0.015	0.015	0.000	0.000	0.000	0.000
290	X	290	THR	0	-0.014	-0.017	23.805	0.011	0.011	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.929	0.965	16.548	0.516	0.516	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.009	0.002	18.914	0.036	0.036	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.053	0.036	17.350	-0.034	-0.034	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.003	-0.003	12.890	-0.020	-0.020	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.021	-0.003	15.334	0.058	0.058	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.020	0.000	9.260	0.082	0.082	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.852	0.914	11.224	-0.588	-0.588	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.913	-0.938	9.284	2.706	2.706	0.000	0.000	0.000	0.000

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