FMO DATABASE

FMODB ID: XRQL8

Calculation Name: 3SW7-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n~1~,n~1~-dimethyl-2-nitrobenzene-1,4-diamine

ligand 3-letter code: 19K

PDB ID: 3SW7

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	-4521304.739965
FMO2-HF: Nuclear repulsion	4402249.706484
FMO2-HF: Total energy	-119055.033481
FMO2-MP2: Total energy	-119405.867723

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.
-106.258	-68.483	59.707	-26.211	-71.268	0.017

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.
-106.258	-68.483	59.707	-26.211	-71.268	-0.017

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 : -0.017 / 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	0.837	0.923	13.167	0.149	0.149	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.754	-0.863	17.522	0.063	0.063	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.046	0.003	13.879	0.115	0.115	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.064	0.029	10.745	0.012	0.012	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.023	-0.001	12.507	-0.014	-0.014	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.937	0.953	10.734	0.054	0.054	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.016	0.006	7.868	0.095	0.095	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.896	-0.948	3.507	2.760	3.536	0.027	-0.350	-0.453	-0.002
9	X	9	LYS	1	0.841	0.918	6.297	1.593	1.593	0.000	0.000	0.000	0.000
10	X	10	ILE	0	0.008	0.016	2.518	-5.882	-0.986	3.611	-1.658	-6.850	0.015
11	X	11	GLY	0	0.024	0.007	2.218	-4.953	-3.718	1.183	-0.917	-1.500	-0.001
12	X	12	GLU	-1	-0.847	-0.924	3.304	0.058	-0.168	-0.006	0.448	-0.215	0.000
13	X	13	GLY	0	0.119	0.074	5.775	-0.190	-0.190	0.000	0.000	0.000	0.000
14	X	14	THR	0	0.012	-0.010	7.078	0.332	0.332	0.000	0.000	0.000	0.000
15	X	15	TYR	0	0.029	0.009	8.580	0.217	0.217	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.012	-0.013	7.624	0.184	0.184	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.037	-0.007	5.902	-0.405	-0.405	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.007	0.006	2.561	-3.329	-0.788	2.851	-1.217	-4.176	0.011
19	X	19	TYR	0	-0.013	-0.020	5.761	-0.454	-0.454	0.000	0.000	0.000	0.000
20	X	20	LYS	1	1.000	1.025	3.685	-8.994	-8.269	0.001	-0.105	-0.621	0.001
21	X	21	ALA	0	-0.027	-0.030	7.384	-0.147	-0.147	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.936	0.959	9.714	-1.083	-1.083	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.019	0.014	12.020	-0.048	-0.048	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.799	0.864	13.460	-0.087	-0.087	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.013	0.039	16.724	0.032	0.032	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.004	-0.025	14.240	0.025	0.025	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.013	0.016	16.080	0.038	0.038	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.880	-0.903	11.231	-0.045	-0.045	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.048	-0.036	6.858	0.030	0.030	0.000	0.000	0.000	0.000
30	X	30	VAL	0	0.010	0.006	6.403	-0.351	-0.351	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.006	-0.005	2.500	-0.206	0.735	0.656	-0.385	-1.212	-0.001
32	X	32	LEU	0	-0.019	0.005	4.365	-0.940	-0.646	0.000	-0.017	-0.276	0.000
33	X	33	LYS	1	0.891	0.939	3.973	1.066	1.385	0.000	-0.030	-0.289	0.000
34	X	34	LYS	1	0.920	0.971	5.882	0.504	0.504	0.000	0.000	0.000	0.000
35	X	35	ILE	0	-0.003	-0.015	8.583	-0.144	-0.144	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.925	0.981	10.803	0.795	0.795	0.000	0.000	0.000	0.000
37	X	37	LEU	0	-0.032	-0.038	13.711	-0.005	-0.005	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.972	-0.989	17.139	-0.363	-0.363	0.000	0.000	0.000	0.000
39	X	39	THR	0	0.005	0.033	17.792	-0.005	-0.005	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.885	-0.967	20.856	-0.342	-0.342	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.065	-0.016	20.200	0.020	0.020	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.781	-0.842	21.517	-0.501	-0.501	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.071	0.048	23.582	0.023	0.023	0.000	0.000	0.000	0.000
44	X	44	VAL	0	-0.019	-0.009	23.239	0.019	0.019	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.046	0.014	19.039	-0.033	-0.033	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.016	-0.010	18.390	-0.043	-0.043	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.050	-0.050	17.433	-0.024	-0.024	0.000	0.000	0.000	0.000
48	X	48	ALA	0	-0.019	0.012	13.884	-0.052	-0.052	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.051	0.015	14.758	-0.052	-0.052	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.852	0.896	16.667	0.522	0.522	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.768	-0.850	13.497	-0.868	-0.868	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.006	-0.005	11.163	-0.066	-0.066	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.107	-0.060	13.360	-0.023	-0.023	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.007	0.016	14.773	0.034	0.034	0.000	0.000	0.000	0.000
55	X	55	LEU	0	0.016	0.003	7.807	-0.015	-0.015	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.916	0.950	11.697	0.726	0.726	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.866	-0.916	13.468	-0.672	-0.672	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.040	-0.017	9.582	0.029	0.029	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.065	-0.037	11.672	-0.185	-0.185	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.105	0.046	11.810	0.038	0.038	0.000	0.000	0.000	0.000
61	X	61	PRO	0	-0.017	-0.011	11.580	-0.207	-0.207	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.065	-0.016	10.545	0.016	0.016	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.025	-0.033	8.368	-0.099	-0.099	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.029	-0.003	2.585	-1.336	-0.172	0.376	-0.264	-1.276	-0.001
65	X	65	LYS	1	0.963	0.971	5.843	1.860	1.860	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.020	-0.011	6.324	-0.467	-0.467	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.045	-0.026	7.650	0.243	0.243	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.868	-0.938	9.194	-0.418	-0.418	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.087	-0.057	9.458	-0.147	-0.147	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.005	0.016	11.736	0.086	0.086	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.027	0.020	13.954	-0.017	-0.017	0.000	0.000	0.000	0.000
72	X	72	THR	0	-0.016	-0.026	16.517	0.047	0.047	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.806	-0.877	18.151	-0.203	-0.203	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.032	0.006	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.767	0.891	15.103	0.246	0.246	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.039	0.009	12.384	0.021	0.021	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.055	-0.051	9.871	-0.023	-0.023	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.028	0.013	6.392	0.007	0.007	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.014	-0.010	6.059	0.120	0.120	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.027	0.011	2.627	-2.045	-0.269	1.243	-0.657	-2.361	-0.007
81	X	81	GLU	-1	-0.721	-0.849	3.062	-3.262	-2.562	0.035	-0.187	-0.548	-0.001
82	X	82	PHE	0	-0.033	-0.027	2.328	-13.009	-7.061	7.499	-4.141	-9.306	-0.004
83	X	83	LEU	0	0.002	-0.003	2.057	-5.501	-8.041	11.465	-3.008	-5.917	0.025
84	X	84	HIS	0	0.004	0.007	1.781	-15.480	-18.178	11.505	-4.071	-4.735	-0.046
85	X	85	GLN	0	0.007	-0.012	2.600	-0.855	3.103	5.786	-4.210	-5.534	0.000
86	X	86	ASP	-1	-0.743	-0.867	2.746	-13.369	-10.377	2.183	0.571	-5.746	-0.016
87	X	87	LEU	0	0.039	0.003	4.235	1.220	1.520	0.004	-0.043	-0.261	0.000
88	X	88	LYS	1	0.899	0.956	2.355	4.591	5.234	0.830	-0.414	-1.059	0.002
89	X	89	LYS	1	0.919	0.961	2.652	-24.773	-21.617	1.863	-1.394	-3.624	0.016
90	X	90	PHE	0	0.005	0.016	4.853	0.020	0.145	-0.001	-0.008	-0.116	0.000
91	X	91	MET	0	-0.042	-0.023	7.626	-0.237	-0.237	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.926	-0.950	7.490	0.859	0.859	0.000	0.000	0.000	0.000
93	X	93	ALA	0	0.009	-0.006	8.794	-0.037	-0.037	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.010	-0.013	10.458	-0.066	-0.066	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.004	0.008	12.807	-0.182	-0.182	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.027	-0.005	14.588	-0.125	-0.125	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.076	-0.054	16.398	-0.043	-0.043	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.038	0.002	16.749	-0.059	-0.059	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.052	0.017	13.145	0.109	0.109	0.000	0.000	0.000	0.000
100	X	100	PRO	0	-0.009	-0.009	16.958	-0.092	-0.092	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.068	0.038	19.074	-0.032	-0.032	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.039	0.019	21.137	-0.048	-0.048	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.002	0.008	14.760	-0.054	-0.054	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.047	0.016	16.539	-0.083	-0.083	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.759	0.878	17.858	0.028	0.028	0.000	0.000	0.000	0.000
106	X	106	SER	0	-0.002	-0.020	17.518	-0.107	-0.107	0.000	0.000	0.000	0.000
107	X	107	TYR	0	0.030	-0.001	12.047	-0.059	-0.059	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.007	0.022	15.891	-0.160	-0.160	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.036	0.035	17.831	-0.074	-0.074	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.046	-0.058	13.692	-0.151	-0.151	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.021	0.003	11.254	-0.127	-0.127	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.016	0.006	14.559	-0.076	-0.076	0.000	0.000	0.000	0.000
113	X	113	GLN	0	0.023	0.011	16.534	-0.020	-0.020	0.000	0.000	0.000	0.000
114	X	114	GLY	0	-0.012	-0.008	13.495	-0.015	-0.015	0.000	0.000	0.000	0.000
115	X	115	LEU	0	0.008	-0.004	12.187	-0.022	-0.022	0.000	0.000	0.000	0.000
116	X	116	ALA	0	-0.005	-0.006	15.108	0.041	0.041	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.033	0.006	14.424	0.056	0.056	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.018	0.015	13.007	-0.001	-0.001	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.033	-0.036	15.526	0.120	0.120	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.128	-0.083	18.612	0.080	0.080	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.041	-0.013	16.848	0.059	0.059	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.895	0.944	19.302	0.516	0.516	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.016	0.000	13.548	0.001	0.001	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.024	-0.010	14.558	-0.012	-0.012	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.021	-0.019	6.169	0.302	0.302	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.870	0.908	10.247	0.867	0.867	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.891	-0.934	6.916	-2.671	-2.671	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.011	0.020	7.354	-0.497	-0.497	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.908	0.948	6.067	3.224	3.224	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.054	0.021	6.564	-0.711	-0.711	0.000	0.000	0.000	0.000
131	X	131	GLN	0	-0.052	-0.027	3.781	0.636	1.223	0.003	-0.074	-0.516	0.000
132	X	132	ASN	0	-0.072	-0.045	2.516	-4.238	-2.003	0.565	-0.852	-1.948	-0.006
133	X	133	LEU	0	0.016	0.009	3.593	0.976	1.171	0.007	0.064	-0.266	0.000
134	X	134	LEU	0	-0.008	0.001	2.782	-5.533	-1.381	5.609	-1.688	-8.073	0.005
135	X	135	ILE	0	0.017	0.005	5.572	0.142	0.142	0.000	0.000	0.000	0.000
136	X	136	ASN	0	0.016	-0.002	5.782	-0.093	-0.093	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.035	-0.006	8.359	0.185	0.185	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.997	-0.986	11.238	0.135	0.135	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.082	0.041	12.591	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.079	-0.021	9.929	-0.097	-0.097	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.004	-0.014	9.057	0.087	0.087	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.837	0.927	5.805	2.442	2.442	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.016	0.035	7.053	-0.246	-0.246	0.000	0.000	0.000	0.000
144	X	144	ALA	0	-0.005	-0.011	2.675	-1.759	-0.140	0.538	-0.441	-1.717	0.002
145	X	145	ASP	-1	-0.860	-0.921	2.321	-5.913	-4.231	1.872	-1.119	-2.435	-0.009
146	X	146	PHE	0	0.044	0.028	4.299	-0.617	-0.337	0.002	-0.044	-0.238	0.000
147	X	147	GLY	0	-0.020	-0.004	8.093	0.113	0.113	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.064	-0.046	9.311	0.061	0.061	0.000	0.000	0.000	0.000
149	X	149	ALA	0	-0.021	-0.042	10.364	-0.067	-0.067	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.871	0.920	12.413	0.787	0.787	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.007	0.012	16.127	0.058	0.058	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.023	-0.007	13.702	0.040	0.040	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.041	0.021	16.827	0.058	0.058	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.046	-0.026	14.053	-0.098	-0.098	0.000	0.000	0.000	0.000
155	X	155	PRO	0	-0.022	-0.008	13.831	0.053	0.053	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.061	0.031	15.265	-0.080	-0.080	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.905	0.966	14.869	0.654	0.654	0.000	0.000	0.000	0.000
158	X	158	THR	0	-0.008	0.000	9.590	0.039	0.039	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.028	-0.032	10.227	0.193	0.193	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.059	-0.045	10.405	0.111	0.111	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.011	0.011	12.942	0.040	0.040	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.861	-0.913	11.762	-0.792	-0.792	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.030	-0.017	13.887	-0.026	-0.026	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.012	-0.016	10.888	-0.203	-0.203	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.012	0.002	12.275	0.083	0.083	0.000	0.000	0.000	0.000
166	X	166	LEU	0	-0.002	-0.014	12.819	-0.166	-0.166	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.020	-0.008	11.834	0.001	0.001	0.000	0.000	0.000	0.000
168	X	168	TYR	0	-0.025	-0.049	11.475	-0.093	-0.093	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.949	0.983	12.875	1.078	1.078	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.037	0.026	15.616	0.071	0.071	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.082	0.025	18.796	-0.011	-0.011	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.790	-0.877	20.712	-0.615	-0.615	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.037	-0.025	16.243	0.007	0.007	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.037	-0.014	18.754	0.002	0.002	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.036	0.007	21.498	0.036	0.036	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.090	0.031	22.894	0.031	0.031	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.052	-0.014	22.247	0.007	0.007	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.948	0.975	21.248	0.491	0.491	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.050	-0.052	21.358	-0.041	-0.041	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.083	0.058	16.810	0.002	0.002	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.032	0.031	21.336	-0.026	-0.026	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.072	-0.003	18.057	-0.031	-0.031	0.000	0.000	0.000	0.000
183	X	183	ALA	0	-0.016	0.005	17.659	-0.069	-0.069	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.019	0.021	15.631	0.013	0.013	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.710	-0.857	13.248	-1.251	-1.251	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.051	-0.010	14.731	-0.041	-0.041	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.080	0.036	17.145	0.027	0.027	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.042	-0.027	12.363	0.021	0.021	0.000	0.000	0.000	0.000
189	X	189	LEU	0	0.011	0.003	13.377	-0.019	-0.019	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.038	0.036	14.752	0.077	0.077	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.076	-0.047	15.643	0.087	0.087	0.000	0.000	0.000	0.000
192	X	192	ILE	0	0.003	0.006	11.003	0.030	0.030	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.014	-0.008	15.128	0.117	0.117	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.062	0.034	17.773	0.094	0.094	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.853	-0.875	12.213	-0.767	-0.767	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.048	-0.034	12.615	0.062	0.062	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.055	-0.021	15.206	0.128	0.128	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.057	-0.039	18.787	0.064	0.064	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.912	0.969	16.101	-0.297	-0.297	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.949	0.971	15.604	0.039	0.039	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.040	0.016	15.596	-0.040	-0.040	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.013	0.028	16.802	0.056	0.056	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.031	-0.007	18.409	0.055	0.055	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.021	0.003	17.189	-0.062	-0.062	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.026	-0.031	19.141	0.082	0.082	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.955	-0.975	19.278	-0.595	-0.595	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.039	0.000	19.809	-0.048	-0.048	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.944	-0.985	20.771	-0.612	-0.612	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.029	0.023	21.652	0.013	0.013	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.823	-0.886	23.289	-0.395	-0.395	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.013	-0.003	18.515	-0.026	-0.026	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.023	0.016	21.871	0.010	0.010	0.000	0.000	0.000	0.000
213	X	213	PHE	0	0.045	0.015	24.239	0.033	0.033	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.812	0.894	22.577	0.419	0.419	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.039	0.049	20.741	0.018	0.018	0.000	0.000	0.000	0.000
216	X	216	PHE	0	-0.011	-0.014	24.593	0.033	0.033	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.911	0.960	27.326	0.286	0.286	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.074	-0.045	24.433	0.030	0.030	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.023	-0.023	23.641	0.012	0.012	0.000	0.000	0.000	0.000
220	X	220	GLY	0	0.016	0.020	27.962	0.004	0.004	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.051	-0.034	28.983	-0.029	-0.029	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.071	-0.011	28.359	0.009	0.009	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.829	-0.943	30.684	-0.226	-0.226	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.899	-0.956	33.399	-0.252	-0.252	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.055	-0.019	35.767	0.002	0.002	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.093	-0.046	31.189	-0.005	-0.005	0.000	0.000	0.000	0.000
227	X	227	TRP	0	0.007	-0.019	25.693	-0.023	-0.023	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.011	-0.002	31.830	-0.005	-0.005	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.039	0.040	32.148	0.009	0.009	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.025	-0.002	29.874	-0.018	-0.018	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.035	-0.017	31.210	-0.014	-0.014	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.011	-0.004	31.416	0.010	0.010	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.074	-0.030	25.591	-0.029	-0.029	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.036	-0.014	26.190	0.019	0.019	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.818	-0.906	27.107	-0.379	-0.379	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.015	0.002	29.164	0.000	0.000	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.845	0.933	29.829	0.360	0.360	0.000	0.000	0.000	0.000
238	X	238	PRO	0	-0.005	-0.031	34.094	0.000	0.000	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.007	0.010	36.018	0.004	0.004	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.016	0.023	29.407	0.005	0.005	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.005	-0.001	33.291	0.011	0.011	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.953	0.971	34.306	0.202	0.202	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.069	0.034	31.565	0.005	0.005	0.000	0.000	0.000	0.000
244	X	244	ALA	0	-0.023	0.008	33.447	-0.013	-0.013	0.000	0.000	0.000	0.000
245	X	245	ARG	1	1.001	1.003	29.970	0.274	0.274	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.002	-0.012	30.959	0.030	0.030	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.808	-0.873	32.035	-0.164	-0.164	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.119	0.021	25.648	0.006	0.006	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.048	-0.043	28.231	0.002	0.002	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.908	0.947	29.689	0.114	0.114	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.062	-0.008	25.630	-0.001	-0.001	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.017	-0.015	22.808	-0.014	-0.014	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.014	0.038	24.915	0.008	0.008	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.029	-0.034	23.101	-0.005	-0.005	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.029	-0.003	22.571	0.013	0.013	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.809	-0.915	25.389	-0.092	-0.092	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.905	-0.950	27.920	-0.111	-0.111	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.850	-0.918	29.425	-0.181	-0.181	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.005	-0.009	25.690	-0.034	-0.034	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.820	0.883	25.814	0.080	0.080	0.000	0.000	0.000	0.000
261	X	261	SER	0	0.013	0.040	28.059	-0.026	-0.026	0.000	0.000	0.000	0.000
262	X	262	LEU	0	0.012	0.002	22.535	-0.027	-0.027	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.013	0.010	21.695	-0.035	-0.035	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.072	-0.035	24.160	-0.027	-0.027	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.003	-0.007	26.097	-0.015	-0.015	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.023	-0.029	18.115	-0.014	-0.014	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.042	-0.020	19.864	-0.054	-0.054	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.016	0.013	23.221	0.020	0.020	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.016	-0.019	24.972	-0.047	-0.047	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.804	-0.898	25.854	-0.378	-0.378	0.000	0.000	0.000	0.000
271	X	271	PRO	0	0.015	-0.013	23.824	-0.002	-0.002	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.071	-0.021	25.398	0.008	0.008	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.900	0.956	28.069	0.314	0.314	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.648	0.802	20.523	0.581	0.581	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.007	0.012	23.391	-0.019	-0.019	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.035	0.023	22.567	-0.044	-0.044	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.057	0.014	18.989	0.017	0.017	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.940	0.960	20.804	0.566	0.566	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.021	0.020	23.722	0.027	0.027	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.032	0.020	22.175	0.029	0.029	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.072	-0.032	20.705	0.025	0.025	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.026	-0.016	23.483	0.024	0.024	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.003	0.018	26.143	0.024	0.024	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.050	0.013	27.791	-0.004	-0.004	0.000	0.000	0.000	0.000
285	X	285	PHE	0	0.021	0.009	22.610	0.019	0.019	0.000	0.000	0.000	0.000
286	X	286	PHE	0	0.007	-0.017	21.236	0.011	0.011	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.058	-0.033	26.123	0.010	0.010	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.800	-0.876	27.972	-0.088	-0.088	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.051	-0.007	21.909	0.027	0.027	0.000	0.000	0.000	0.000
290	X	290	THR	0	-0.021	-0.014	22.857	0.031	0.031	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.921	0.945	15.520	0.293	0.293	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.002	0.014	19.143	0.018	0.018	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.046	0.024	16.185	-0.039	-0.039	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.029	-0.018	12.003	-0.032	-0.032	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.017	-0.003	13.009	-0.026	-0.026	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.017	-0.004	10.777	0.007	0.007	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.912	0.952	10.341	-1.464	-1.464	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.886	-0.927	8.337	2.233	2.233	0.000	0.000	0.000	0.000

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