FMO DATABASE

FMODB ID: XQKLY

Calculation Name: 3SW4-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n,n-dimethylbenzene-1,4-diamine

ligand 3-letter code: 18K

PDB ID: 3SW4

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	-4522009.852695
FMO2-HF: Nuclear repulsion	4403142.478829
FMO2-HF: Total energy	-118867.373866
FMO2-MP2: Total energy	-119217.734778

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.
-126.910	-92.129	75.515	-31.636	-78.663	0.101

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.
-126.91	-92.129	75.515	-31.636	-78.663	-0.101

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 : -0.100 / q_NPA : -0.032

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	0.810	0.909	10.508	-0.667	-0.667	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.878	-0.957	14.527	0.554	0.554	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.058	0.037	13.893	-0.011	-0.011	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.022	0.008	9.676	0.000	0.000	0.000	0.000	0.000	0.000
5	X	5	GLN	0	0.042	0.021	11.137	0.122	0.122	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.950	0.979	9.839	-1.111	-1.111	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.031	-0.023	8.390	-0.223	-0.223	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.881	-0.934	4.997	1.048	1.048	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.921	0.961	6.085	0.048	0.048	0.000	0.000	0.000	0.000
10	X	10	ILE	0	-0.053	-0.032	2.228	-6.965	-3.413	9.358	-3.146	-9.763	0.024
11	X	11	GLY	0	0.074	0.036	2.488	-6.533	-5.374	1.504	-0.054	-2.609	-0.020
12	X	12	GLU	-1	-0.974	-0.981	4.999	1.518	1.656	-0.001	-0.010	-0.128	0.000
13	X	13	GLY	0	-0.039	-0.032	5.744	-0.890	-0.890	0.000	0.000	0.000	0.000
14	X	14	THR	0	0.006	-0.005	6.872	0.104	0.104	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.021	0.025	7.767	-0.047	-0.047	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.007	0.001	9.094	0.059	0.059	0.000	0.000	0.000	0.000
17	X	17	VAL	0	0.022	0.018	7.768	0.260	0.260	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.007	-0.007	2.805	-2.566	0.027	2.381	-0.970	-4.003	0.005
19	X	19	TYR	0	0.000	-0.016	4.709	-1.416	-1.073	-0.001	-0.009	-0.334	0.000
20	X	20	LYS	1	0.986	1.010	4.334	-1.025	-0.486	0.000	-0.038	-0.501	0.000
21	X	21	ALA	0	-0.009	-0.022	6.233	-0.613	-0.613	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.891	0.942	8.574	-0.742	-0.742	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.056	0.041	11.498	0.027	0.027	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.963	0.969	12.982	-0.551	-0.551	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.018	0.005	16.135	-0.039	-0.039	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.006	-0.011	14.406	-0.018	-0.018	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.020	0.020	15.614	-0.023	-0.023	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.976	-0.975	10.112	0.217	0.217	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.018	-0.003	7.180	0.073	0.073	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.009	0.002	6.118	-0.146	-0.146	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.020	-0.011	2.505	-0.952	0.709	1.262	-0.815	-2.108	0.003
32	X	32	LEU	0	-0.017	0.004	3.798	-1.568	-1.010	0.011	-0.085	-0.484	0.000
33	X	33	LYS	1	0.845	0.909	2.176	-20.263	-18.285	6.994	-3.262	-5.709	0.040
34	X	34	LYS	1	0.938	0.972	4.646	-1.871	-1.794	-0.001	-0.005	-0.072	0.000
35	X	35	ILE	0	-0.028	-0.019	7.062	0.326	0.326	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.814	0.912	10.245	-0.485	-0.485	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.037	-0.006	12.866	-0.019	-0.019	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.883	-0.966	15.125	0.142	0.142	0.000	0.000	0.000	0.000
39	X	39	THR	0	0.015	0.022	17.733	-0.024	-0.024	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.844	-0.919	20.152	-0.017	-0.017	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.024	-0.012	18.121	0.015	0.015	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.875	-0.934	18.137	0.202	0.202	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.021	-0.013	18.676	0.052	0.052	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.076	-0.031	15.584	0.007	0.007	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.062	0.044	18.773	0.009	0.009	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.034	-0.009	20.369	-0.003	-0.003	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.025	-0.022	21.362	0.001	0.001	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.035	0.025	16.730	-0.033	-0.033	0.000	0.000	0.000	0.000
49	X	49	ILE	0	-0.024	-0.013	15.171	0.002	0.002	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.937	0.968	16.348	0.000	0.000	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.950	-0.972	16.166	-0.190	-0.190	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.015	0.004	10.596	-0.049	-0.049	0.000	0.000	0.000	0.000
53	X	53	SER	0	0.015	-0.024	11.893	-0.059	-0.059	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.035	0.017	13.282	-0.023	-0.023	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.011	-0.002	6.811	-0.004	-0.004	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.874	0.959	10.233	-0.108	-0.108	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.978	-0.989	11.794	-0.166	-0.166	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.011	-0.009	12.259	-0.003	-0.003	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.055	-0.034	12.652	-0.128	-0.128	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.079	0.034	12.250	-0.002	-0.002	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.016	0.028	11.295	-0.087	-0.087	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.015	-0.017	10.678	0.037	0.037	0.000	0.000	0.000	0.000
63	X	63	ILE	0	0.008	0.004	9.274	-0.179	-0.179	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.023	-0.002	2.695	-0.858	0.007	0.212	-0.187	-0.890	0.000
65	X	65	LYS	1	0.948	0.967	6.186	0.485	0.485	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.013	0.011	6.690	-0.248	-0.248	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.048	-0.027	7.647	0.025	0.025	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.876	-0.964	8.727	0.346	0.346	0.000	0.000	0.000	0.000
69	X	69	VAL	0	0.011	0.015	9.016	0.135	0.135	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.053	-0.023	10.284	-0.057	-0.057	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.066	0.030	12.652	0.156	0.156	0.000	0.000	0.000	0.000
72	X	72	THR	0	-0.022	-0.022	15.298	-0.060	-0.060	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.849	-0.936	17.175	0.501	0.501	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.037	-0.023	19.184	0.004	0.004	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.831	0.935	14.119	-0.509	-0.509	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.049	0.037	10.859	-0.039	-0.039	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.035	-0.029	8.395	0.222	0.222	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.037	0.021	5.764	-0.247	-0.247	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.016	-0.007	5.225	0.463	0.463	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.040	0.012	2.739	-2.005	-0.781	2.349	-0.662	-2.911	-0.007
81	X	81	GLU	-1	-0.738	-0.854	3.616	-0.823	-0.332	0.003	-0.141	-0.352	0.000
82	X	82	PHE	0	-0.028	-0.038	2.360	-8.988	-4.061	3.759	-3.207	-5.480	-0.013
83	X	83	LEU	0	0.057	0.028	2.266	-5.406	-5.156	5.805	-1.475	-4.580	0.020
84	X	84	HIS	0	-0.026	-0.010	1.876	-14.175	-14.958	9.087	-3.587	-4.717	-0.048
85	X	85	GLN	0	-0.033	-0.032	2.570	-6.365	-2.096	7.915	-4.150	-8.035	0.009
86	X	86	ASP	-1	-0.823	-0.903	2.328	-16.801	-13.767	6.689	-0.995	-8.728	-0.035
87	X	87	LEU	0	0.027	-0.005	3.943	0.391	0.740	0.027	-0.050	-0.327	0.002
88	X	88	LYS	1	0.948	0.978	5.673	2.018	2.018	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.997	1.001	2.780	-1.501	0.096	0.555	-0.433	-1.719	0.002
90	X	90	PHE	0	0.025	0.015	4.850	0.158	0.252	-0.001	-0.007	-0.087	0.000
91	X	91	MET	0	-0.029	-0.012	7.475	-0.049	-0.049	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.929	-0.961	7.566	-0.638	-0.638	0.000	0.000	0.000	0.000
93	X	93	ALA	0	-0.036	-0.031	7.839	0.090	0.090	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.019	0.000	9.762	0.112	0.112	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.014	0.012	12.603	-0.022	-0.022	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.012	-0.032	14.293	0.006	0.006	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.033	-0.017	15.915	0.016	0.016	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.040	-0.006	16.612	0.008	0.008	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.057	0.026	13.176	0.031	0.031	0.000	0.000	0.000	0.000
100	X	100	PRO	0	-0.010	0.000	16.324	-0.019	-0.019	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.104	0.028	18.731	-0.013	-0.013	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.014	0.005	21.199	-0.020	-0.020	0.000	0.000	0.000	0.000
103	X	103	LEU	0	0.015	0.018	13.752	-0.010	-0.010	0.000	0.000	0.000	0.000
104	X	104	ILE	0	-0.041	-0.018	16.788	-0.046	-0.046	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.879	0.939	18.013	0.151	0.151	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.009	0.005	17.515	-0.025	-0.025	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.014	-0.011	10.644	-0.024	-0.024	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.005	0.017	15.789	-0.104	-0.104	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.029	0.019	17.634	-0.057	-0.057	0.000	0.000	0.000	0.000
110	X	110	GLN	0	0.005	-0.006	14.495	-0.017	-0.017	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.016	-0.001	11.692	-0.060	-0.060	0.000	0.000	0.000	0.000
112	X	112	LEU	0	0.015	-0.009	14.754	-0.070	-0.070	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.056	-0.034	16.306	0.050	0.050	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.006	0.004	13.814	0.034	0.034	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.018	-0.010	13.667	0.017	0.017	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.008	-0.006	15.450	0.039	0.039	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.028	0.023	15.445	0.056	0.056	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.007	0.015	13.478	0.064	0.064	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.052	-0.043	15.533	0.114	0.114	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.122	-0.073	18.883	0.057	0.057	0.000	0.000	0.000	0.000
121	X	121	HIS	0	0.002	0.014	18.253	0.055	0.055	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.869	0.942	20.563	0.291	0.291	0.000	0.000	0.000	0.000
123	X	123	VAL	0	0.001	0.011	14.241	0.018	0.018	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.004	-0.009	15.146	-0.033	-0.033	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.016	-0.002	6.575	0.646	0.646	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.904	0.940	11.215	0.619	0.619	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.813	-0.892	7.618	-1.867	-1.867	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.026	0.013	7.848	-0.713	-0.713	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.863	0.914	6.371	2.864	2.864	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.020	0.005	6.620	-0.981	-0.981	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.040	0.010	4.350	-0.264	0.029	-0.001	-0.049	-0.243	0.000
132	X	132	ASN	0	-0.040	-0.031	2.310	-12.408	-9.100	1.516	-2.236	-2.588	-0.027
133	X	133	LEU	0	0.004	0.014	3.753	2.099	2.350	0.005	-0.027	-0.229	0.000
134	X	134	LEU	0	0.010	0.002	2.393	-4.628	-2.256	7.362	-1.838	-7.896	0.008
135	X	135	ILE	0	0.015	0.002	5.988	-0.308	-0.308	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.010	-0.009	6.008	0.446	0.446	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.090	0.015	8.307	-0.045	-0.045	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.964	-0.965	11.336	0.046	0.046	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.011	0.009	12.468	-0.051	-0.051	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.060	-0.036	11.878	-0.085	-0.085	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.012	-0.002	9.897	0.100	0.100	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.817	0.904	6.140	0.640	0.640	0.000	0.000	0.000	0.000
143	X	143	LEU	0	-0.025	-0.004	7.625	-0.301	-0.301	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.031	0.007	4.238	-0.122	0.359	0.006	-0.062	-0.424	0.000
145	X	145	ASP	-1	-0.795	-0.886	1.863	-15.488	-16.403	8.721	-4.133	-3.674	-0.064
146	X	146	PHE	0	-0.012	-0.001	5.028	0.341	0.417	-0.001	-0.003	-0.072	0.000
147	X	147	GLY	0	0.073	0.038	8.511	0.310	0.310	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.022	-0.017	6.089	0.239	0.239	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.008	0.003	9.620	0.192	0.192	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.871	0.948	11.320	0.374	0.374	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.017	0.015	12.886	0.042	0.042	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.014	-0.008	8.102	0.126	0.126	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.066	0.034	12.570	0.046	0.046	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.048	-0.041	11.723	-0.131	-0.131	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.001	0.014	12.265	0.016	0.016	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.049	0.015	14.486	-0.109	-0.109	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.919	0.962	16.049	0.140	0.140	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.004	0.004	12.198	-0.024	-0.024	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.006	-0.015	14.363	0.039	0.039	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.053	-0.037	14.958	0.006	0.006	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.030	0.024	16.948	-0.031	-0.031	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.870	-0.900	14.642	0.000	0.000	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.003	-0.018	15.444	0.005	0.005	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.048	-0.020	10.835	-0.076	-0.076	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.008	0.011	11.886	-0.028	-0.028	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.044	0.018	13.144	-0.087	-0.087	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.100	-0.063	14.363	-0.048	-0.048	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.036	0.018	11.285	-0.130	-0.130	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.889	0.947	13.016	0.730	0.730	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.018	0.026	15.919	0.075	0.075	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.065	0.019	18.885	0.026	0.026	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.755	-0.858	21.443	-0.451	-0.451	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.058	-0.033	16.795	0.026	0.026	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.033	-0.008	18.966	0.025	0.025	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.019	-0.002	22.155	0.032	0.032	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.046	0.027	24.259	0.029	0.029	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.037	-0.006	23.630	0.021	0.021	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.942	0.931	21.239	0.256	0.256	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.023	-0.004	22.267	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.035	0.038	17.424	-0.006	-0.006	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.040	0.018	21.523	-0.004	-0.004	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.019	-0.014	18.091	-0.024	-0.024	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.057	0.039	18.563	-0.060	-0.060	0.000	0.000	0.000	0.000
184	X	184	VAL	0	-0.005	-0.008	15.896	-0.031	-0.031	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.708	-0.842	13.923	-1.086	-1.086	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.046	-0.008	15.579	-0.083	-0.083	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.050	0.024	17.945	0.022	0.022	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.011	-0.015	13.120	-0.008	-0.008	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.041	-0.045	14.080	-0.083	-0.083	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.052	0.021	15.509	0.040	0.040	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.056	-0.020	15.498	0.065	0.065	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.053	-0.025	11.397	0.029	0.029	0.000	0.000	0.000	0.000
193	X	193	PHE	0	0.004	0.000	14.958	0.056	0.056	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.085	0.039	18.313	0.068	0.068	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.920	-0.942	14.029	-0.966	-0.966	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.085	-0.053	12.597	0.075	0.075	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.027	-0.009	16.449	0.073	0.073	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.024	-0.011	19.340	0.033	0.033	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.863	0.930	16.701	0.265	0.265	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.956	0.987	16.705	0.383	0.383	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.037	0.023	16.554	-0.007	-0.007	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.027	0.022	18.166	0.068	0.068	0.000	0.000	0.000	0.000
203	X	203	PHE	0	-0.007	-0.025	19.272	0.056	0.056	0.000	0.000	0.000	0.000
204	X	204	PRO	0	0.030	0.011	19.025	-0.040	-0.040	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.006	0.003	19.442	0.061	0.061	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.976	-0.985	19.066	-0.380	-0.380	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.049	0.014	20.451	0.011	0.011	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.937	-0.987	21.112	-0.371	-0.371	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.015	0.010	22.236	-0.007	-0.007	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.869	-0.923	23.634	-0.337	-0.337	0.000	0.000	0.000	0.000
211	X	211	GLN	0	-0.002	-0.008	18.837	0.001	0.001	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.007	0.014	22.285	-0.006	-0.006	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.009	-0.007	24.752	0.016	0.016	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.903	0.969	22.780	0.358	0.358	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.046	0.024	20.996	0.008	0.008	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.033	0.015	25.103	0.013	0.013	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.886	0.931	27.981	0.260	0.260	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.058	-0.024	24.811	0.005	0.005	0.000	0.000	0.000	0.000
219	X	219	LEU	0	0.000	-0.005	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.049	0.050	28.925	0.018	0.018	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.101	-0.072	30.528	-0.024	-0.024	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.052	-0.007	29.059	0.011	0.011	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.821	-0.924	32.348	-0.167	-0.167	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.779	-0.873	34.882	-0.199	-0.199	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.026	-0.015	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.062	-0.032	32.400	-0.003	-0.003	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.022	-0.008	26.003	-0.021	-0.021	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.016	0.023	32.566	0.003	0.003	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.054	0.016	32.973	-0.004	-0.004	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.069	-0.022	30.128	-0.007	-0.007	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.056	-0.062	32.114	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.048	-0.018	32.064	0.011	0.011	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.059	-0.013	26.908	-0.007	-0.007	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.031	-0.030	27.761	0.008	0.008	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.781	-0.857	29.108	-0.186	-0.186	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.026	-0.013	30.891	0.001	0.001	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.840	0.908	30.752	0.214	0.214	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.031	0.011	35.539	-0.006	-0.006	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.051	-0.021	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.025	0.014	30.402	-0.003	-0.003	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.034	0.036	33.642	0.008	0.008	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.958	0.970	35.371	0.152	0.152	0.000	0.000	0.000	0.000
243	X	243	TRP	0	-0.042	-0.027	31.104	0.002	0.002	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.059	0.038	35.710	-0.005	-0.005	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.960	0.980	33.345	0.209	0.209	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.050	-0.008	30.597	0.006	0.006	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.823	-0.904	30.698	-0.260	-0.260	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.046	0.013	25.657	0.002	0.002	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.052	-0.043	29.107	-0.004	-0.004	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.891	0.938	31.031	0.168	0.168	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.021	-0.007	28.392	0.014	0.014	0.000	0.000	0.000	0.000
252	X	252	VAL	0	0.013	0.006	24.413	-0.019	-0.019	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.003	0.031	25.752	-0.002	-0.002	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.002	-0.031	22.490	-0.010	-0.010	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.036	0.000	22.813	0.014	0.014	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.829	-0.923	25.135	-0.190	-0.190	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.941	-0.969	28.178	-0.198	-0.198	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.849	-0.918	29.424	-0.223	-0.223	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.007	-0.005	25.862	-0.022	-0.022	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.914	0.961	25.720	0.196	0.196	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.013	-0.011	27.706	-0.012	-0.012	0.000	0.000	0.000	0.000
262	X	262	LEU	0	0.015	0.026	22.435	-0.014	-0.014	0.000	0.000	0.000	0.000
263	X	263	LEU	0	-0.023	-0.024	21.676	-0.034	-0.034	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.052	-0.041	24.164	-0.018	-0.018	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.004	0.012	26.488	0.017	0.017	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.059	-0.033	19.581	-0.028	-0.028	0.000	0.000	0.000	0.000
267	X	267	LEU	0	0.002	0.006	19.785	-0.018	-0.018	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.049	0.031	23.507	0.023	0.023	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.031	-0.011	25.184	-0.034	-0.034	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.769	-0.875	25.886	-0.295	-0.295	0.000	0.000	0.000	0.000
271	X	271	PRO	0	0.006	-0.009	24.146	-0.005	-0.005	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.088	-0.035	25.481	-0.004	-0.004	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.815	0.888	28.358	0.255	0.255	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.679	0.825	21.051	0.474	0.474	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.019	0.009	23.011	0.017	0.017	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.021	-0.003	22.796	-0.032	-0.032	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.059	0.018	19.113	0.014	0.014	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.981	0.979	20.965	0.339	0.339	0.000	0.000	0.000	0.000
279	X	279	ALA	0	-0.021	0.002	23.799	0.025	0.025	0.000	0.000	0.000	0.000
280	X	280	ALA	0	-0.003	-0.011	22.067	0.016	0.016	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.018	-0.017	20.608	0.015	0.015	0.000	0.000	0.000	0.000
282	X	282	ALA	0	0.010	0.004	23.637	0.021	0.021	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.030	-0.002	26.284	0.025	0.025	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.053	0.011	27.952	0.001	0.001	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.025	0.022	22.603	0.005	0.005	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.050	-0.042	21.720	-0.012	-0.012	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.037	-0.011	26.847	0.016	0.016	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.872	-0.920	27.542	-0.152	-0.152	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.035	-0.019	22.098	-0.019	-0.019	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.037	0.026	23.139	0.018	0.018	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.905	0.942	15.527	0.090	0.090	0.000	0.000	0.000	0.000
292	X	292	PRO	0	0.001	0.020	18.099	0.030	0.030	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.039	0.018	15.375	-0.014	-0.014	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.056	0.004	11.056	-0.014	-0.014	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.025	-0.010	12.322	0.112	0.112	0.000	0.000	0.000	0.000
296	X	296	LEU	0	0.001	0.005	6.735	-0.043	-0.043	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.903	0.948	7.394	-0.010	-0.010	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.913	-0.944	9.330	0.393	0.393	0.000	0.000	0.000	0.000

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