FMO DATABASE

FMODB ID: P7YKK

Calculation Name: 4FKS-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-[(4-{[(z)-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide

ligand 3-letter code: 46K

PDB ID: 4FKS

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	-4515131.473326
FMO2-HF: Nuclear repulsion	4395602.749482
FMO2-HF: Total energy	-119528.723844
FMO2-MP2: Total energy	-119879.842206

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.
-135.134	-95.151	55.054	-28.554	-66.480	-0.013

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.
-135.134	-95.151	55.054	-28.554	-66.48	0.013

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 : 0.012 / q_NPA : 0.001

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	0.867	0.915	13.474	-0.022	-0.022	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.849	-0.928	17.432	-0.023	-0.023	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.016	0.014	14.552	0.030	0.030	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.003	0.013	11.549	-0.026	-0.026	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.008	0.028	13.670	0.025	0.025	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.930	0.949	11.534	-0.304	-0.304	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.044	-0.016	9.513	0.009	0.009	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.889	-0.958	5.826	0.419	0.419	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.793	0.888	5.083	-1.073	-1.047	-0.001	-0.011	-0.015	0.000
10	X	10	ILE	0	0.001	0.012	2.565	-4.859	1.179	3.390	-2.396	-7.032	0.023
11	X	11	GLY	0	0.020	-0.001	2.834	-13.235	-10.655	3.079	-1.503	-4.156	-0.015
12	X	12	GLU	-1	-0.877	-0.924	4.046	1.640	2.095	0.006	-0.033	-0.428	0.000
13	X	13	GLY	0	0.024	0.005	4.152	-2.441	-2.253	0.001	-0.066	-0.123	0.000
14	X	14	THR	0	0.019	0.014	5.304	-0.070	0.032	-0.001	-0.002	-0.100	0.000
15	X	15	TYR	0	0.044	0.000	8.132	-0.113	-0.113	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.010	0.014	8.527	0.079	0.079	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.037	-0.013	7.512	-0.179	-0.179	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.013	-0.002	3.387	-1.490	0.965	0.775	-0.581	-2.648	0.003
19	X	19	TYR	0	0.012	0.003	6.409	-0.317	-0.317	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.976	1.020	5.489	1.130	1.130	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.034	-0.030	6.710	-0.025	-0.025	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.927	0.954	9.172	0.053	0.053	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.059	0.045	11.507	0.105	0.105	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.929	0.941	13.275	0.050	0.050	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.001	0.021	16.879	0.024	0.024	0.000	0.000	0.000	0.000
26	X	26	THR	0	0.029	0.002	14.630	0.017	0.017	0.000	0.000	0.000	0.000
27	X	27	GLY	0	-0.022	0.003	15.713	0.026	0.026	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.948	-0.971	10.074	-0.670	-0.670	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.046	-0.032	7.010	-0.010	-0.010	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.009	0.021	6.140	-0.080	-0.080	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.005	0.012	2.778	-0.430	0.843	0.436	-0.467	-1.242	0.003
32	X	32	LEU	0	-0.047	-0.039	4.767	-0.639	-0.440	-0.001	-0.008	-0.190	0.000
33	X	33	LYS	1	0.906	0.944	2.124	-22.137	-20.582	7.326	-2.907	-5.973	0.045
34	X	34	LYS	1	0.901	0.961	6.655	-0.528	-0.528	0.000	0.000	0.000	0.000
35	X	35	ILE	0	-0.013	-0.011	7.270	0.219	0.219	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.812	0.885	11.023	-0.188	-0.188	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.018	-0.005	13.869	0.007	0.007	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.854	-0.928	16.182	-0.053	-0.053	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.050	-0.031	18.145	0.010	0.010	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.958	-0.973	21.272	-0.014	-0.014	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.049	-0.027	20.794	0.000	0.000	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.848	-0.897	21.107	0.088	0.088	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.002	-0.013	20.164	-0.010	-0.010	0.000	0.000	0.000	0.000
44	X	44	VAL	0	0.004	0.012	14.697	0.016	0.016	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.024	0.015	18.066	-0.015	-0.015	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.068	0.011	19.155	0.007	0.007	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.019	-0.014	20.469	-0.007	-0.007	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.035	0.013	16.497	-0.010	-0.010	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.019	0.017	15.289	0.009	0.009	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.895	0.950	16.334	0.021	0.021	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.761	-0.849	13.752	-0.049	-0.049	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.003	-0.003	11.020	-0.015	-0.015	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.006	-0.014	13.273	-0.060	-0.060	0.000	0.000	0.000	0.000
54	X	54	LEU	0	-0.010	0.004	16.046	-0.033	-0.033	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.064	-0.025	8.289	-0.026	-0.026	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.895	0.952	11.402	0.382	0.382	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.914	-0.947	12.633	-0.395	-0.395	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.065	-0.016	10.026	0.003	0.003	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.013	-0.023	11.750	-0.187	-0.187	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.069	0.022	12.358	0.036	0.036	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.031	0.024	12.175	-0.126	-0.126	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.045	-0.028	11.723	-0.022	-0.022	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.009	-0.008	8.501	0.005	0.005	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.025	-0.002	2.922	-1.142	-0.057	0.212	-0.265	-1.032	0.000
65	X	65	LYS	1	0.869	0.930	5.795	1.567	1.567	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.017	-0.005	5.797	-0.803	-0.803	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.035	-0.023	7.302	0.156	0.156	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.849	-0.944	9.280	-0.179	-0.179	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.027	-0.016	9.959	-0.020	-0.020	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.020	-0.019	12.554	0.011	0.011	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.040	0.014	14.269	0.064	0.064	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.041	0.022	16.752	-0.004	-0.004	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.937	-0.981	19.144	0.092	0.092	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.003	0.005	19.808	0.015	0.015	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.934	0.970	16.974	-0.083	-0.083	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.003	0.019	11.591	-0.010	-0.010	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.045	-0.046	10.291	0.103	0.103	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.016	0.019	6.972	-0.091	-0.091	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.025	-0.012	6.804	0.098	0.098	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.054	0.025	2.637	-1.985	-0.307	0.360	-0.457	-1.580	-0.003
81	X	81	GLU	-1	-0.748	-0.869	4.212	-1.626	-0.781	0.000	-0.382	-0.463	-0.001
82	X	82	PHE	0	-0.008	0.003	1.817	-20.610	-19.540	12.250	-6.729	-6.591	-0.035
83	X	83	LEU	0	0.006	-0.018	1.859	-6.931	-11.233	9.351	-1.553	-3.495	0.024
84	X	84	HIS	0	0.026	0.014	2.279	-12.711	-9.332	2.310	-2.260	-3.428	-0.027
85	X	85	GLN	0	0.002	-0.015	2.803	-7.734	-3.549	2.881	-2.165	-4.902	-0.007
86	X	86	ASP	-1	-0.836	-0.900	2.522	-22.713	-18.458	4.011	-2.016	-6.249	-0.023
87	X	87	LEU	0	0.026	-0.020	4.142	2.271	2.631	0.007	-0.034	-0.333	0.000
88	X	88	LYS	1	0.977	1.010	6.535	2.372	2.372	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.946	0.967	2.721	-10.729	-7.780	1.912	-1.275	-3.586	0.017
90	X	90	PHE	0	0.012	0.009	5.317	0.717	0.828	-0.001	-0.004	-0.105	0.000
91	X	91	MET	0	-0.040	-0.017	8.037	0.062	0.062	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.943	-0.944	7.965	0.480	0.480	0.000	0.000	0.000	0.000
93	X	93	ALA	0	0.027	0.003	7.499	0.118	0.118	0.000	0.000	0.000	0.000
94	X	94	SER	0	0.016	-0.007	9.449	-0.127	-0.127	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.060	-0.025	12.542	-0.101	-0.101	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.038	-0.016	14.135	-0.074	-0.074	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.043	-0.032	16.034	-0.015	-0.015	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.065	-0.011	16.681	-0.065	-0.065	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.032	0.002	13.912	0.044	0.044	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.000	-0.003	17.522	-0.034	-0.034	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.069	0.030	19.899	-0.045	-0.045	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.017	0.003	21.771	-0.042	-0.042	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.016	0.016	14.275	-0.023	-0.023	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.046	0.031	17.380	-0.098	-0.098	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.896	0.966	18.437	0.167	0.167	0.000	0.000	0.000	0.000
106	X	106	SER	0	-0.013	-0.025	17.982	-0.063	-0.063	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.013	-0.018	12.447	-0.114	-0.114	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.035	0.035	16.247	-0.072	-0.072	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.009	0.006	18.419	-0.003	-0.003	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.035	-0.036	15.502	-0.026	-0.026	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.015	0.005	11.719	-0.027	-0.027	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.020	-0.004	15.589	0.034	0.034	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.020	-0.012	17.958	0.021	0.021	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.013	0.015	14.412	0.019	0.019	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.009	0.000	13.579	0.050	0.050	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.017	-0.001	16.245	0.048	0.048	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.007	0.022	15.199	0.038	0.038	0.000	0.000	0.000	0.000
118	X	118	CYS	0	-0.009	0.008	14.018	0.035	0.035	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.036	-0.038	16.701	0.039	0.039	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.119	-0.058	19.637	0.026	0.026	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.024	-0.015	17.501	0.040	0.040	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.919	0.958	20.456	0.183	0.183	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.024	0.004	16.378	0.023	0.023	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.018	-0.026	15.992	-0.029	-0.029	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.043	-0.020	7.528	-0.142	-0.142	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.870	0.932	12.195	0.207	0.207	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.828	-0.899	8.146	-0.613	-0.613	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.001	0.009	8.289	-0.075	-0.075	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.870	0.925	5.771	1.709	1.709	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.036	0.040	7.155	-0.323	-0.323	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.064	0.011	4.562	-0.648	-0.447	-0.001	-0.022	-0.179	0.000
132	X	132	ASN	0	-0.100	-0.054	2.864	-8.052	-5.428	0.569	-1.078	-2.115	-0.007
133	X	133	LEU	0	0.001	0.025	4.176	1.667	1.979	0.005	0.031	-0.348	0.000
134	X	134	LEU	0	0.000	0.001	2.807	-6.006	-3.039	5.404	-1.280	-7.091	0.005
135	X	135	ILE	0	-0.001	-0.001	6.257	1.014	1.014	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.042	-0.060	6.785	-0.172	-0.172	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.100	0.045	9.317	0.053	0.053	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.936	-0.951	11.528	-0.432	-0.432	0.000	0.000	0.000	0.000
139	X	139	GLY	0	-0.026	0.015	13.364	0.066	0.066	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.047	-0.024	12.703	0.029	0.029	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.010	-0.011	10.298	-0.118	-0.118	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.911	0.978	7.537	1.578	1.578	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.014	0.005	8.417	-0.307	-0.307	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.026	0.003	3.419	-1.274	-0.159	0.172	-0.322	-0.965	0.003
145	X	145	ASP	-1	-0.855	-0.932	2.863	3.230	5.239	0.599	-0.702	-1.906	0.008
146	X	146	PHE	0	0.042	0.037	4.461	-1.309	-1.040	0.003	-0.067	-0.205	0.000
147	X	147	GLY	0	0.065	0.029	7.676	-0.099	-0.099	0.000	0.000	0.000	0.000
148	X	148	LEU	0	0.033	0.024	5.757	-0.224	-0.224	0.000	0.000	0.000	0.000
149	X	149	ALA	0	-0.001	-0.018	9.108	-0.143	-0.143	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.774	0.858	11.705	-0.052	-0.052	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.011	0.017	11.429	-0.041	-0.041	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.031	-0.024	10.091	-0.041	-0.041	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.043	0.034	13.033	-0.076	-0.076	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.060	-0.029	11.010	0.098	0.098	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.031	0.022	12.235	-0.056	-0.056	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.017	0.008	12.759	-0.065	-0.065	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.872	0.947	13.866	0.190	0.190	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.011	0.010	9.410	0.108	0.108	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.020	0.003	9.324	0.219	0.219	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.020	-0.004	11.749	0.052	0.052	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.008	-0.003	14.774	0.002	0.002	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.916	-0.930	11.306	-0.947	-0.947	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.022	-0.015	13.746	-0.024	-0.024	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.023	-0.028	9.829	-0.126	-0.126	0.000	0.000	0.000	0.000
165	X	165	THR	0	0.017	0.005	12.600	0.135	0.135	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.003	-0.001	13.304	-0.122	-0.122	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.072	-0.052	14.730	-0.017	-0.017	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.060	0.036	11.067	-0.075	-0.075	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.850	0.920	10.417	0.692	0.692	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.025	0.031	16.499	0.016	0.016	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.072	0.038	19.741	0.012	0.012	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.777	-0.888	21.658	-0.261	-0.261	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.058	-0.032	17.215	0.015	0.015	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.018	0.001	19.325	0.009	0.009	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.006	0.016	22.116	0.015	0.015	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.065	0.041	23.069	0.016	0.016	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.061	-0.025	23.417	0.021	0.021	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.950	0.957	21.033	0.111	0.111	0.000	0.000	0.000	0.000
179	X	179	TYR	0	0.013	0.005	23.149	0.005	0.005	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.022	0.022	17.523	-0.002	-0.002	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.058	0.022	21.961	0.005	0.005	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.027	-0.013	19.204	-0.014	-0.014	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.015	0.011	19.165	-0.037	-0.037	0.000	0.000	0.000	0.000
184	X	184	VAL	0	-0.014	-0.005	16.524	-0.019	-0.019	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.717	-0.853	14.093	-0.428	-0.428	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.030	-0.016	15.859	-0.077	-0.077	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.056	0.032	17.802	-0.006	-0.006	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.030	-0.022	13.186	0.005	0.005	0.000	0.000	0.000	0.000
189	X	189	LEU	0	0.006	-0.006	14.159	-0.125	-0.125	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.059	0.038	15.604	-0.005	-0.005	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.070	-0.024	15.891	0.026	0.026	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.024	-0.016	11.235	-0.014	-0.014	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.004	-0.011	15.178	0.039	0.039	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.054	0.031	18.454	0.063	0.063	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.950	-0.967	14.154	-0.720	-0.720	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.059	-0.041	13.356	0.100	0.100	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.022	0.004	17.020	0.080	0.080	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.052	-0.038	19.918	0.055	0.055	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.900	0.944	16.624	-0.015	-0.015	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.948	0.996	16.490	0.158	0.158	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.063	0.035	16.601	-0.032	-0.032	0.000	0.000	0.000	0.000
202	X	202	LEU	0	-0.011	-0.003	18.279	0.063	0.063	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.012	-0.010	20.022	0.055	0.055	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.005	0.012	19.843	-0.045	-0.045	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.030	-0.028	20.282	0.046	0.046	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.914	-0.938	20.166	-0.301	-0.301	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.054	0.024	21.301	-0.005	-0.005	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.928	-0.992	21.177	-0.238	-0.238	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.020	0.021	22.056	0.004	0.004	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.801	-0.899	24.319	-0.230	-0.230	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.023	0.005	19.306	-0.008	-0.008	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.010	0.000	22.536	-0.003	-0.003	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.017	-0.012	24.726	0.011	0.011	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.793	0.900	23.093	0.264	0.264	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.008	0.006	22.038	0.012	0.012	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.040	0.009	25.819	0.016	0.016	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.908	0.957	28.460	0.173	0.173	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.023	-0.002	26.314	0.014	0.014	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.025	0.012	26.924	0.001	0.001	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.020	0.013	30.077	0.010	0.010	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.089	-0.064	31.687	-0.014	-0.014	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.053	-0.009	29.586	0.006	0.006	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.821	-0.924	32.727	-0.103	-0.103	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.885	-0.930	35.306	-0.110	-0.110	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.067	-0.028	37.126	-0.001	-0.001	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.116	-0.064	33.697	-0.003	-0.003	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.025	-0.036	26.456	-0.013	-0.013	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.021	-0.001	33.185	0.001	0.001	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.036	0.040	32.365	0.005	0.005	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.026	-0.017	29.963	0.001	0.001	0.000	0.000	0.000	0.000
231	X	231	THR	0	0.008	-0.007	32.063	-0.004	-0.004	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.063	-0.019	33.199	0.006	0.006	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.032	-0.002	27.783	-0.006	-0.006	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.016	-0.031	27.044	0.006	0.006	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.884	-0.918	27.692	-0.139	-0.139	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.071	-0.015	29.712	-0.003	-0.003	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.981	0.987	31.706	0.124	0.124	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.031	0.010	34.690	-0.004	-0.004	0.000	0.000	0.000	0.000
239	X	239	SER	0	0.001	-0.008	36.042	0.001	0.001	0.000	0.000	0.000	0.000
240	X	240	PHE	0	-0.008	-0.002	30.874	0.002	0.002	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.086	0.043	34.212	0.004	0.004	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.880	0.959	35.543	0.099	0.099	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.026	0.025	31.637	0.005	0.005	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.029	0.011	35.838	-0.005	-0.005	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.964	0.972	34.114	0.123	0.123	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.102	-0.050	31.970	0.007	0.007	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.765	-0.852	30.379	-0.196	-0.196	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.051	0.010	25.675	0.004	0.004	0.000	0.000	0.000	0.000
249	X	249	SER	0	0.014	-0.009	28.727	0.002	0.002	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.910	0.971	31.239	0.125	0.125	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.050	-0.035	26.743	0.013	0.013	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.002	0.002	25.081	0.001	0.001	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.021	0.015	26.276	0.000	0.000	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.024	-0.007	27.185	0.009	0.009	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.041	-0.032	25.012	-0.011	-0.011	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.847	-0.942	27.741	-0.169	-0.169	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.785	-0.870	29.619	-0.133	-0.133	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.873	-0.919	29.692	-0.178	-0.178	0.000	0.000	0.000	0.000
259	X	259	GLY	0	-0.016	-0.023	26.543	-0.016	-0.016	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.781	0.852	26.565	0.119	0.119	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.007	0.012	28.676	0.006	0.006	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.019	-0.022	23.815	-0.007	-0.007	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.020	0.016	22.214	-0.023	-0.023	0.000	0.000	0.000	0.000
264	X	264	SER	0	0.021	-0.040	24.615	-0.018	-0.018	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.031	-0.011	27.019	0.004	0.004	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.048	-0.021	19.718	-0.014	-0.014	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.028	-0.007	20.583	-0.025	-0.025	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.039	0.044	24.132	0.012	0.012	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.023	-0.031	25.680	-0.023	-0.023	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.791	-0.901	26.555	-0.180	-0.180	0.000	0.000	0.000	0.000
271	X	271	PRO	0	-0.041	-0.005	24.511	-0.008	-0.008	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.062	-0.042	26.148	-0.006	-0.006	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.906	0.954	28.781	0.167	0.167	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.690	0.818	21.628	0.288	0.288	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.011	0.011	24.389	0.007	0.007	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.035	0.007	23.954	-0.024	-0.024	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.089	0.030	20.338	-0.002	-0.002	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.978	0.991	22.205	0.218	0.218	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.013	-0.010	24.847	0.002	0.002	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.027	0.017	23.040	0.008	0.008	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.022	-0.031	21.942	-0.003	-0.003	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.075	-0.021	24.881	0.009	0.009	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.003	-0.001	27.240	0.015	0.015	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.075	0.026	28.938	-0.010	-0.010	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.005	0.017	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.094	-0.074	21.976	-0.021	-0.021	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.007	0.009	27.128	0.001	0.001	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.926	-0.951	28.577	-0.161	-0.161	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.038	-0.019	22.134	-0.017	-0.017	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.022	0.006	22.764	0.013	0.013	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.950	0.979	17.889	0.403	0.403	0.000	0.000	0.000	0.000
292	X	292	PRO	0	0.026	0.039	19.027	0.025	0.025	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.050	0.003	14.568	-0.077	-0.077	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.086	-0.037	10.864	0.116	0.116	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.025	0.004	11.657	-0.021	-0.021	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.051	-0.033	7.337	0.094	0.094	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.909	0.955	11.158	-0.545	-0.545	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.873	-0.905	9.919	1.712	1.712	0.000	0.000	0.000	0.000

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