FMO DATABASE

FMODB ID: YZ5V2

Calculation Name: 2NLK-A-Xray372

Preferred Name: Receptor-type tyrosine-protein phosphatase gamma

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2NLK

Chain ID: A

ChEMBL ID: CHEMBL4905

UniProt ID: P23470

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	563
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12347230.351093
FMO2-HF: Nuclear repulsion	12118559.668351
FMO2-HF: Total energy	-228670.682742
FMO2-MP2: Total energy	-229334.169881

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:827:ALA)

Summations of interaction energy for fragment #1(A:827:ALA)

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.
-8.399	-2.491	3.847	-4.115	-5.641	-0.015

Interaction energy analysis for fragmet #1(A:827:ALA)

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 : -0.008

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].
3	A	829	PRO	0	0.009	-0.006	3.860	0.771	2.144	-0.014	-0.645	-0.714	0.001
4	A	830	VAL	0	0.066	0.015	6.490	-0.632	-0.632	0.000	0.000	0.000	0.000
5	A	831	LYS	1	0.909	0.956	8.549	-0.460	-0.460	0.000	0.000	0.000	0.000
6	A	832	GLN	0	-0.033	-0.016	8.303	0.010	0.010	0.000	0.000	0.000	0.000
7	A	833	PHE	0	0.062	0.023	7.030	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	834	VAL	0	0.040	0.011	10.404	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	835	LYS	1	0.816	0.899	11.838	0.322	0.322	0.000	0.000	0.000	0.000
10	A	836	HIS	0	0.013	0.006	7.120	0.003	0.003	0.000	0.000	0.000	0.000
11	A	837	ILE	0	-0.006	-0.004	10.619	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	838	GLY	0	0.025	0.020	13.016	0.012	0.012	0.000	0.000	0.000	0.000
13	A	839	GLU	-1	-0.817	-0.907	12.151	-0.387	-0.387	0.000	0.000	0.000	0.000
14	A	840	LEU	0	-0.050	-0.007	9.905	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	841	TYR	0	-0.035	-0.073	14.120	0.014	0.014	0.000	0.000	0.000	0.000
16	A	842	SER	0	-0.089	-0.021	17.317	0.025	0.025	0.000	0.000	0.000	0.000
17	A	843	ASN	0	-0.005	-0.017	18.888	0.003	0.003	0.000	0.000	0.000	0.000
18	A	844	ASN	0	0.002	-0.013	20.949	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	845	GLN	0	0.010	0.012	18.298	0.013	0.013	0.000	0.000	0.000	0.000
20	A	846	HIS	0	0.038	0.036	17.329	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	847	GLY	0	0.038	0.019	14.136	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	848	PHE	0	0.010	-0.025	12.933	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	849	SER	0	-0.006	0.010	14.734	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	850	GLU	-1	-0.927	-0.962	14.810	-0.295	-0.295	0.000	0.000	0.000	0.000
25	A	851	ASP	-1	-0.850	-0.915	9.811	-0.675	-0.675	0.000	0.000	0.000	0.000
26	A	852	PHE	0	-0.067	-0.048	12.605	0.000	0.000	0.000	0.000	0.000	0.000
27	A	853	GLU	-1	-0.876	-0.941	14.832	-0.192	-0.192	0.000	0.000	0.000	0.000
28	A	854	GLU	-1	-0.807	-0.869	10.804	-0.595	-0.595	0.000	0.000	0.000	0.000
29	A	855	VAL	0	-0.060	-0.058	11.651	0.007	0.007	0.000	0.000	0.000	0.000
30	A	856	GLN	0	-0.024	-0.008	14.080	0.028	0.028	0.000	0.000	0.000	0.000
31	A	857	ARG	1	0.935	0.971	17.427	0.199	0.199	0.000	0.000	0.000	0.000
32	A	858	CYS	0	-0.097	-0.027	14.038	0.003	0.003	0.000	0.000	0.000	0.000
33	A	859	THR	0	0.011	-0.021	16.056	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	860	ALA	0	-0.037	-0.008	18.432	0.018	0.018	0.000	0.000	0.000	0.000
35	A	861	ASP	-1	-0.852	-0.932	20.277	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	862	MET	0	-0.109	-0.044	15.331	0.012	0.012	0.000	0.000	0.000	0.000
37	A	863	ASN	0	-0.045	-0.006	21.468	0.011	0.011	0.000	0.000	0.000	0.000
38	A	864	ILE	0	-0.020	-0.001	19.318	0.009	0.009	0.000	0.000	0.000	0.000
39	A	865	THR	0	0.035	0.016	24.034	0.002	0.002	0.000	0.000	0.000	0.000
40	A	866	ALA	0	0.010	-0.018	26.715	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	867	GLU	-1	-0.917	-0.961	28.980	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	868	HIS	0	-0.102	-0.057	31.642	0.008	0.008	0.000	0.000	0.000	0.000
43	A	869	SER	0	0.011	-0.015	30.218	0.002	0.002	0.000	0.000	0.000	0.000
44	A	870	ASN	0	0.028	0.016	31.707	0.003	0.003	0.000	0.000	0.000	0.000
45	A	871	HIS	0	0.038	0.048	34.654	0.002	0.002	0.000	0.000	0.000	0.000
46	A	872	PRO	0	0.040	0.000	37.603	0.001	0.001	0.000	0.000	0.000	0.000
47	A	873	GLU	-1	-0.833	-0.919	40.654	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	874	ASN	0	-0.032	-0.045	35.853	0.005	0.005	0.000	0.000	0.000	0.000
49	A	875	LYS	1	0.997	1.010	36.851	0.038	0.038	0.000	0.000	0.000	0.000
50	A	876	HIS	0	-0.005	-0.016	37.804	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	877	LYS	1	0.814	0.914	36.219	0.024	0.024	0.000	0.000	0.000	0.000
52	A	878	ASN	0	0.007	0.018	33.143	0.000	0.000	0.000	0.000	0.000	0.000
53	A	879	ARG	1	0.814	0.922	31.848	0.030	0.030	0.000	0.000	0.000	0.000
54	A	880	TYR	0	-0.022	-0.038	30.191	0.001	0.001	0.000	0.000	0.000	0.000
55	A	881	ILE	0	0.001	0.000	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	882	ASN	0	0.053	0.019	28.767	0.004	0.004	0.000	0.000	0.000	0.000
57	A	883	ILE	0	-0.061	-0.014	25.822	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	884	LEU	0	-0.005	0.014	27.101	0.008	0.008	0.000	0.000	0.000	0.000
59	A	885	ALA	0	-0.027	-0.023	25.948	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	886	TYR	0	0.005	0.001	20.357	0.008	0.008	0.000	0.000	0.000	0.000
61	A	887	ASP	-1	-0.764	-0.894	25.457	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	888	HIS	0	-0.038	-0.017	19.813	0.017	0.017	0.000	0.000	0.000	0.000
63	A	889	SER	0	-0.020	-0.018	21.417	0.008	0.008	0.000	0.000	0.000	0.000
64	A	890	ARG	1	0.847	0.961	23.417	0.042	0.042	0.000	0.000	0.000	0.000
65	A	891	VAL	0	-0.006	-0.006	25.918	0.004	0.004	0.000	0.000	0.000	0.000
66	A	892	LYS	1	0.910	0.956	28.052	0.027	0.027	0.000	0.000	0.000	0.000
67	A	893	LEU	0	-0.020	0.000	31.490	0.005	0.005	0.000	0.000	0.000	0.000
68	A	894	ARG	1	0.861	0.929	31.950	0.001	0.001	0.000	0.000	0.000	0.000
69	A	895	PRO	0	0.032	0.017	36.930	0.000	0.000	0.000	0.000	0.000	0.000
70	A	896	LEU	0	-0.022	-0.009	39.957	0.002	0.002	0.000	0.000	0.000	0.000
71	A	897	PRO	0	0.020	0.016	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	898	GLY	0	0.013	0.002	46.720	0.001	0.001	0.000	0.000	0.000	0.000
73	A	899	LYS	1	0.884	0.937	43.222	0.007	0.007	0.000	0.000	0.000	0.000
74	A	900	ASP	-1	-0.811	-0.896	41.585	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	901	SER	0	0.046	0.039	42.499	0.001	0.001	0.000	0.000	0.000	0.000
76	A	902	LYS	1	0.861	0.929	36.304	0.022	0.022	0.000	0.000	0.000	0.000
77	A	903	HIS	1	0.831	0.904	38.141	0.024	0.024	0.000	0.000	0.000	0.000
78	A	904	SER	0	0.045	0.027	38.374	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	905	ASP	-1	-0.839	-0.937	34.767	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	906	TYR	0	-0.071	-0.013	31.068	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	907	ILE	0	0.073	0.037	30.450	0.002	0.002	0.000	0.000	0.000	0.000
82	A	908	ASN	0	-0.021	0.003	28.372	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	909	ALA	0	0.026	0.007	26.695	0.002	0.002	0.000	0.000	0.000	0.000
84	A	910	ASN	0	-0.015	-0.001	22.313	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	911	TYR	0	-0.056	-0.054	21.257	0.005	0.005	0.000	0.000	0.000	0.000
86	A	912	VAL	0	0.004	0.003	16.320	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	913	ASP	-1	-0.822	-0.903	13.623	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	914	GLY	0	0.022	-0.011	13.633	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	915	TYR	0	-0.076	-0.077	7.250	0.028	0.028	0.000	0.000	0.000	0.000
90	A	916	ASN	0	-0.017	-0.001	10.439	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	917	LYS	1	0.959	0.983	11.987	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	918	ALA	0	0.029	0.026	15.114	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	919	LYS	1	0.907	0.947	16.856	0.034	0.034	0.000	0.000	0.000	0.000
94	A	920	ALA	0	-0.026	0.012	16.698	0.010	0.010	0.000	0.000	0.000	0.000
95	A	921	TYR	0	-0.031	-0.076	15.103	0.009	0.009	0.000	0.000	0.000	0.000
96	A	922	ILE	0	-0.003	-0.005	20.395	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	923	ALA	0	-0.006	0.007	20.964	0.005	0.005	0.000	0.000	0.000	0.000
98	A	924	THR	0	-0.019	-0.045	23.031	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	925	GLN	0	0.009	0.009	26.582	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	926	GLY	0	0.028	0.004	29.012	0.005	0.005	0.000	0.000	0.000	0.000
101	A	927	PRO	0	0.007	0.011	31.313	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	928	LEU	0	0.009	-0.001	34.084	0.000	0.000	0.000	0.000	0.000	0.000
103	A	929	LYS	1	0.979	0.973	37.506	0.012	0.012	0.000	0.000	0.000	0.000
104	A	930	SER	0	-0.035	-0.001	40.200	0.002	0.002	0.000	0.000	0.000	0.000
105	A	931	THR	0	0.039	0.020	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	932	PHE	0	-0.012	0.003	36.755	0.001	0.001	0.000	0.000	0.000	0.000
107	A	933	GLU	-1	-0.829	-0.923	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	934	ASP	-1	-0.900	-0.946	35.734	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	935	PHE	0	0.010	-0.008	30.296	0.001	0.001	0.000	0.000	0.000	0.000
110	A	936	TRP	0	0.027	-0.006	33.444	0.004	0.004	0.000	0.000	0.000	0.000
111	A	937	ARG	1	0.846	0.934	35.490	0.009	0.009	0.000	0.000	0.000	0.000
112	A	938	MET	0	0.020	0.020	29.473	0.001	0.001	0.000	0.000	0.000	0.000
113	A	939	ILE	0	-0.009	-0.002	30.262	0.003	0.003	0.000	0.000	0.000	0.000
114	A	940	TRP	0	-0.006	-0.010	31.896	0.005	0.005	0.000	0.000	0.000	0.000
115	A	941	GLU	-1	-0.884	-0.973	33.257	0.004	0.004	0.000	0.000	0.000	0.000
116	A	942	GLN	0	-0.001	0.032	27.745	0.001	0.001	0.000	0.000	0.000	0.000
117	A	943	ASN	0	-0.016	-0.001	28.360	0.002	0.002	0.000	0.000	0.000	0.000
118	A	944	THR	0	-0.029	-0.002	26.789	0.005	0.005	0.000	0.000	0.000	0.000
119	A	945	GLY	0	0.047	0.022	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	946	ILE	0	-0.027	-0.011	24.930	0.000	0.000	0.000	0.000	0.000	0.000
121	A	947	ILE	0	-0.001	0.007	26.518	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	948	VAL	0	-0.004	-0.004	22.382	0.004	0.004	0.000	0.000	0.000	0.000
123	A	949	MET	0	-0.045	-0.001	25.545	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	950	ILE	0	-0.013	-0.016	22.094	0.004	0.004	0.000	0.000	0.000	0.000
125	A	951	THR	0	-0.029	-0.040	26.462	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	952	ASN	0	0.021	0.033	29.652	0.008	0.008	0.000	0.000	0.000	0.000
127	A	953	LEU	0	-0.011	0.004	33.261	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	954	VAL	0	0.015	0.003	35.922	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	955	GLU	-1	-0.743	-0.862	31.397	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	956	LYS	1	1.002	0.996	35.399	0.035	0.035	0.000	0.000	0.000	0.000
131	A	957	GLY	0	0.033	0.020	37.900	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	958	ARG	1	0.936	0.977	36.035	0.037	0.037	0.000	0.000	0.000	0.000
133	A	959	ARG	1	0.924	0.953	37.183	0.017	0.017	0.000	0.000	0.000	0.000
134	A	960	LYS	1	0.925	0.978	30.487	0.038	0.038	0.000	0.000	0.000	0.000
135	A	961	CYS	0	-0.028	0.005	32.731	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	962	ASP	-1	-0.839	-0.894	34.790	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	963	GLN	0	-0.040	-0.035	36.373	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	964	TYR	0	-0.036	-0.031	31.036	0.002	0.002	0.000	0.000	0.000	0.000
139	A	965	TRP	0	0.034	0.014	34.723	0.001	0.001	0.000	0.000	0.000	0.000
140	A	966	PRO	0	0.029	0.031	38.713	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	967	THR	0	0.017	-0.010	41.245	0.001	0.001	0.000	0.000	0.000	0.000
142	A	968	GLU	-1	-0.885	-0.938	42.948	0.011	0.011	0.000	0.000	0.000	0.000
143	A	969	ASN	0	-0.009	-0.001	44.822	0.000	0.000	0.000	0.000	0.000	0.000
144	A	970	SER	0	0.016	0.027	43.978	0.002	0.002	0.000	0.000	0.000	0.000
145	A	971	GLU	-1	-0.838	-0.894	43.106	0.001	0.001	0.000	0.000	0.000	0.000
146	A	972	GLU	-1	-1.029	-1.000	43.487	0.005	0.005	0.000	0.000	0.000	0.000
147	A	973	TYR	0	0.064	0.022	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	974	GLY	0	0.054	0.037	41.895	0.000	0.000	0.000	0.000	0.000	0.000
149	A	975	ASN	0	-0.045	-0.035	42.743	0.001	0.001	0.000	0.000	0.000	0.000
150	A	976	ILE	0	-0.020	-0.019	38.269	0.002	0.002	0.000	0.000	0.000	0.000
151	A	977	ILE	0	0.001	0.011	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	978	VAL	0	0.006	0.003	38.300	0.003	0.003	0.000	0.000	0.000	0.000
153	A	979	THR	0	-0.030	-0.088	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	980	LEU	0	-0.010	0.006	38.621	0.002	0.002	0.000	0.000	0.000	0.000
155	A	981	LYS	1	0.805	0.891	39.158	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	982	SER	0	0.039	0.010	38.079	0.001	0.001	0.000	0.000	0.000	0.000
157	A	983	THR	0	0.057	0.018	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	984	LYS	1	0.904	0.958	33.267	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	985	ILE	0	0.061	0.033	34.629	0.001	0.001	0.000	0.000	0.000	0.000
160	A	986	HIS	1	0.861	0.940	31.592	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	987	ALA	0	0.031	0.045	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	988	CYS	0	0.018	-0.002	28.298	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	989	TYR	0	-0.001	0.027	27.968	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	990	THR	0	0.035	0.021	30.227	0.002	0.002	0.000	0.000	0.000	0.000
165	A	991	VAL	0	-0.070	-0.037	29.991	0.000	0.000	0.000	0.000	0.000	0.000
166	A	992	ARG	1	0.913	0.961	32.499	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	993	ARG	1	0.972	1.001	33.855	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	994	PHE	0	0.045	0.022	34.375	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	995	SER	0	-0.013	-0.015	36.581	0.004	0.004	0.000	0.000	0.000	0.000
170	A	996	ILE	0	-0.017	0.004	35.189	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	997	ARG	1	0.977	0.987	39.116	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	998	ASN	0	0.019	0.020	39.082	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	999	THR	0	-0.036	-0.041	42.035	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1000	LYS	1	0.926	0.969	44.323	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	1001	VAL	0	-0.011	0.021	40.248	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1002	LYS	1	0.965	0.970	43.546	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	1003	LYS	1	0.967	0.976	43.749	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	1004	GLY	0	0.030	0.027	44.335	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1005	GLN	0	0.015	0.010	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1006	LYS	1	0.999	0.970	46.291	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	1007	GLY	0	0.014	0.012	47.793	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1008	ASN	0	-0.036	0.002	41.292	0.004	0.004	0.000	0.000	0.000	0.000
183	A	1009	PRO	0	0.093	0.040	40.370	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1010	LYS	1	0.957	0.987	34.784	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	1011	GLY	0	0.029	0.035	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1012	ARG	1	0.934	0.957	42.041	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	1013	GLN	0	0.029	-0.006	38.519	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1014	ASN	0	-0.064	-0.024	39.735	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1015	GLU	-1	-0.952	-0.980	40.257	0.021	0.021	0.000	0.000	0.000	0.000
190	A	1016	ARG	1	0.915	0.961	33.894	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	1017	VAL	0	0.003	0.006	33.854	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	VAL	0	-0.011	0.003	31.020	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1019	ILE	0	-0.024	-0.014	29.718	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1020	GLN	0	0.032	0.013	29.413	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1021	TYR	0	0.012	0.006	26.416	0.002	0.002	0.000	0.000	0.000	0.000
196	A	1022	HIS	0	0.017	-0.006	27.457	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1023	TYR	0	-0.007	-0.002	25.584	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1024	THR	0	-0.052	-0.057	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1025	GLN	0	0.059	0.026	29.449	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	1026	TRP	0	-0.052	-0.021	20.950	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1027	PRO	0	0.016	0.040	26.695	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1028	ASP	-1	-0.908	-0.982	28.875	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	1029	MET	0	-0.062	-0.034	29.618	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	1030	GLY	0	0.029	0.025	25.582	0.002	0.002	0.000	0.000	0.000	0.000
205	A	1031	VAL	0	-0.024	-0.017	20.855	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1032	PRO	0	-0.021	-0.023	22.298	0.004	0.004	0.000	0.000	0.000	0.000
207	A	1033	GLU	-1	-0.829	-0.881	23.835	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	1034	TYR	0	0.061	0.013	24.451	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1035	ALA	0	0.054	0.029	19.325	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1036	LEU	0	0.029	0.020	21.118	0.011	0.011	0.000	0.000	0.000	0.000
211	A	1037	PRO	0	0.061	0.027	23.062	0.011	0.011	0.000	0.000	0.000	0.000
212	A	1038	VAL	0	-0.024	-0.002	19.854	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	-0.005	-0.005	16.369	0.010	0.010	0.000	0.000	0.000	0.000
214	A	1040	THR	0	0.009	0.015	19.988	0.018	0.018	0.000	0.000	0.000	0.000
215	A	1041	PHE	0	-0.003	-0.008	22.644	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1042	VAL	0	-0.017	-0.001	16.720	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1043	ARG	1	0.981	0.985	16.717	-0.159	-0.159	0.000	0.000	0.000	0.000
218	A	1044	ARG	1	0.801	0.873	20.281	-0.064	-0.064	0.000	0.000	0.000	0.000
219	A	1045	SER	0	-0.032	-0.006	22.368	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1046	SER	0	-0.076	-0.029	17.496	0.003	0.003	0.000	0.000	0.000	0.000
221	A	1047	ALA	0	0.009	-0.003	20.619	0.006	0.006	0.000	0.000	0.000	0.000
222	A	1048	ALA	0	-0.023	-0.002	22.202	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1049	ARG	1	0.849	0.930	18.565	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	1050	MET	0	-0.011	0.005	23.800	0.010	0.010	0.000	0.000	0.000	0.000
225	A	1051	PRO	0	0.034	-0.008	24.352	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1052	GLU	-1	-0.967	-0.977	25.284	0.061	0.061	0.000	0.000	0.000	0.000
227	A	1053	THR	0	-0.043	-0.003	24.541	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	1054	GLY	0	-0.029	-0.018	24.991	0.003	0.003	0.000	0.000	0.000	0.000
229	A	1055	PRO	0	-0.081	-0.039	22.510	0.008	0.008	0.000	0.000	0.000	0.000
230	A	1056	VAL	0	0.009	0.017	21.373	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1057	LEU	0	-0.006	0.013	22.738	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	1058	VAL	0	-0.013	0.003	20.469	0.006	0.006	0.000	0.000	0.000	0.000
233	A	1059	HIS	0	0.076	0.046	23.747	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1060	CYM	-1	-0.834	-0.845	25.141	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	1061	SER	0	-0.023	-0.034	27.236	0.002	0.002	0.000	0.000	0.000	0.000
236	A	1062	ALA	0	0.041	0.003	26.434	0.002	0.002	0.000	0.000	0.000	0.000
237	A	1063	GLY	0	0.046	0.009	25.149	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1064	VAL	0	-0.047	-0.012	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1065	GLY	0	0.097	0.044	20.293	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	1066	ARG	1	0.833	0.925	20.001	0.032	0.032	0.000	0.000	0.000	0.000
241	A	1067	THR	0	0.043	-0.038	20.693	0.009	0.009	0.000	0.000	0.000	0.000
242	A	1068	GLY	0	0.051	0.007	17.649	0.008	0.008	0.000	0.000	0.000	0.000
243	A	1069	THR	0	-0.030	-0.044	15.938	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	1070	TYR	0	-0.020	-0.031	15.847	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1071	ILE	0	0.033	0.018	14.394	0.022	0.022	0.000	0.000	0.000	0.000
246	A	1072	VAL	0	0.000	0.023	10.285	0.018	0.018	0.000	0.000	0.000	0.000
247	A	1073	ILE	0	0.025	0.011	11.344	0.029	0.029	0.000	0.000	0.000	0.000
248	A	1074	ASP	-1	-0.744	-0.831	12.997	0.174	0.174	0.000	0.000	0.000	0.000
249	A	1075	SER	0	-0.017	-0.026	10.641	0.059	0.059	0.000	0.000	0.000	0.000
250	A	1076	MET	0	-0.065	-0.032	6.782	0.074	0.074	0.000	0.000	0.000	0.000
251	A	1077	LEU	0	-0.009	0.000	9.190	0.165	0.165	0.000	0.000	0.000	0.000
252	A	1078	GLN	0	-0.060	-0.034	11.943	0.085	0.085	0.000	0.000	0.000	0.000
253	A	1079	GLN	0	-0.002	0.007	3.818	0.713	1.105	0.006	-0.104	-0.293	-0.001
254	A	1080	ILE	0	-0.014	-0.002	8.053	0.326	0.326	0.000	0.000	0.000	0.000
255	A	1081	LYS	1	0.945	0.962	9.106	-0.255	-0.255	0.000	0.000	0.000	0.000
256	A	1082	ASP	-1	-0.870	-0.877	10.196	0.723	0.723	0.000	0.000	0.000	0.000
257	A	1083	LYS	1	0.987	0.988	5.556	-1.903	-1.903	0.000	0.000	0.000	0.000
258	A	1084	SER	0	-0.025	0.005	8.626	0.019	0.019	0.000	0.000	0.000	0.000
259	A	1085	THR	0	-0.071	-0.027	3.113	-2.063	-0.882	0.279	-0.653	-0.807	0.007
260	A	1086	VAL	0	0.022	0.006	3.593	-1.227	-0.904	0.003	-0.091	-0.235	0.000
261	A	1087	ASN	0	-0.007	-0.023	2.167	-4.785	-2.364	3.557	-2.609	-3.370	-0.022
262	A	1088	VAL	0	0.035	0.011	3.599	0.161	0.379	0.016	-0.013	-0.222	0.000
263	A	1089	LEU	0	0.065	0.053	5.938	0.075	0.075	0.000	0.000	0.000	0.000
264	A	1090	GLY	0	0.043	0.018	5.046	0.139	0.139	0.000	0.000	0.000	0.000
265	A	1091	PHE	0	-0.025	-0.018	6.173	0.187	0.187	0.000	0.000	0.000	0.000
266	A	1092	LEU	0	-0.011	-0.009	8.082	0.125	0.125	0.000	0.000	0.000	0.000
267	A	1093	LYS	1	0.867	0.878	9.232	0.642	0.642	0.000	0.000	0.000	0.000
268	A	1094	HIS	0	-0.036	-0.005	9.824	0.029	0.029	0.000	0.000	0.000	0.000
269	A	1095	ILE	0	0.006	0.039	11.557	0.060	0.060	0.000	0.000	0.000	0.000
270	A	1096	ARG	1	0.852	0.943	14.060	0.259	0.259	0.000	0.000	0.000	0.000
271	A	1097	THR	0	0.008	-0.031	14.775	0.031	0.031	0.000	0.000	0.000	0.000
272	A	1098	GLN	0	-0.045	-0.017	15.651	0.027	0.027	0.000	0.000	0.000	0.000
273	A	1099	ARG	1	0.830	0.897	18.681	0.088	0.088	0.000	0.000	0.000	0.000
274	A	1100	ASN	0	0.054	0.028	19.343	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	1101	TYR	0	0.002	-0.018	20.406	0.008	0.008	0.000	0.000	0.000	0.000
276	A	1102	LEU	0	0.007	0.022	16.739	0.016	0.016	0.000	0.000	0.000	0.000
277	A	1103	VAL	0	-0.013	0.024	14.922	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	1104	GLN	0	-0.015	-0.015	17.477	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	1105	THR	0	-0.003	-0.008	19.763	0.002	0.002	0.000	0.000	0.000	0.000
280	A	1106	GLU	-1	-0.761	-0.892	17.423	-0.206	-0.206	0.000	0.000	0.000	0.000
281	A	1107	GLU	-1	-0.850	-0.934	17.843	-0.136	-0.136	0.000	0.000	0.000	0.000
282	A	1108	GLN	0	-0.020	-0.023	18.406	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1109	TYR	0	-0.042	-0.023	9.793	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	1110	ILE	0	0.045	0.051	13.897	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	1111	PHE	0	0.065	0.034	15.945	0.015	0.015	0.000	0.000	0.000	0.000
286	A	1112	ILE	0	-0.042	-0.024	11.650	0.021	0.021	0.000	0.000	0.000	0.000
287	A	1113	HIS	1	0.794	0.875	8.985	0.425	0.425	0.000	0.000	0.000	0.000
288	A	1114	ASP	-1	-0.772	-0.836	13.007	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	1115	ALA	0	0.021	0.000	16.000	0.032	0.032	0.000	0.000	0.000	0.000
290	A	1116	LEU	0	-0.006	-0.015	9.474	0.039	0.039	0.000	0.000	0.000	0.000
291	A	1117	LEU	0	-0.011	0.005	13.118	0.069	0.069	0.000	0.000	0.000	0.000
292	A	1118	GLU	-1	-0.927	-0.978	14.143	0.052	0.052	0.000	0.000	0.000	0.000
293	A	1119	ALA	0	-0.078	-0.035	14.142	0.015	0.015	0.000	0.000	0.000	0.000
294	A	1120	ILE	0	-0.037	-0.024	10.040	0.033	0.033	0.000	0.000	0.000	0.000
295	A	1121	LEU	0	-0.005	0.007	14.453	0.014	0.014	0.000	0.000	0.000	0.000
296	A	1122	GLY	0	0.007	0.006	17.766	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	1123	LYS	1	0.761	0.893	18.894	-0.134	-0.134	0.000	0.000	0.000	0.000
298	A	1124	GLU	-1	-0.914	-0.980	18.880	0.211	0.211	0.000	0.000	0.000	0.000
299	A	1125	THR	0	-0.075	-0.050	22.056	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1126	GLU	-1	-0.870	-0.887	25.376	0.080	0.080	0.000	0.000	0.000	0.000
301	A	1127	VAL	0	-0.055	-0.029	26.996	0.011	0.011	0.000	0.000	0.000	0.000
302	A	1128	SER	0	0.013	0.003	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	1129	SER	0	0.072	0.023	32.179	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1130	ASN	0	-0.004	-0.021	35.713	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	1131	GLN	0	-0.004	0.011	28.816	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1132	LEU	0	0.013	0.018	33.448	0.003	0.003	0.000	0.000	0.000	0.000
307	A	1133	HIS	0	0.106	0.034	34.789	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1134	SER	0	-0.031	-0.004	33.957	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1135	TYR	0	0.017	0.007	26.999	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1136	VAL	0	0.009	-0.001	32.214	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1137	ASN	0	0.030	0.011	34.689	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	1138	SER	0	-0.005	-0.009	31.081	0.002	0.002	0.000	0.000	0.000	0.000
313	A	1139	ILE	0	-0.098	-0.041	29.191	0.005	0.005	0.000	0.000	0.000	0.000
314	A	1140	LEU	0	0.040	0.020	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1141	ILE	0	-0.019	0.013	32.792	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	1142	PRO	0	-0.018	-0.016	32.530	0.006	0.006	0.000	0.000	0.000	0.000
317	A	1143	GLY	0	0.020	0.003	31.467	0.003	0.003	0.000	0.000	0.000	0.000
318	A	1144	VAL	0	0.028	-0.005	32.075	0.003	0.003	0.000	0.000	0.000	0.000
319	A	1145	GLY	0	0.015	0.016	33.003	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	1146	GLY	0	-0.008	0.016	29.213	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1147	LYS	1	0.862	0.917	28.924	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	1148	THR	0	0.036	0.043	30.009	0.010	0.010	0.000	0.000	0.000	0.000
323	A	1149	ARG	1	0.926	0.945	25.432	-0.131	-0.131	0.000	0.000	0.000	0.000
324	A	1150	LEU	0	0.032	0.031	28.554	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1151	GLU	-1	-0.757	-0.894	31.153	0.052	0.052	0.000	0.000	0.000	0.000
326	A	1152	LYS	1	0.814	0.904	25.472	-0.104	-0.104	0.000	0.000	0.000	0.000
327	A	1153	GLN	0	0.002	0.030	26.612	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	1154	PHE	0	0.099	0.053	27.688	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	1155	LYS	1	0.973	1.012	27.117	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	1156	LEU	0	-0.013	-0.025	22.514	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	1157	VAL	0	-0.025	-0.016	26.590	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	1158	THR	0	-0.025	0.000	29.472	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	1159	GLN	0	-0.078	-0.031	23.737	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1160	CYS	0	0.006	0.037	29.012	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	1168	PHE	0	0.014	-0.012	34.523	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	1169	SER	0	-0.005	0.001	36.121	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1170	ALA	0	0.107	0.044	37.912	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1171	GLN	0	0.035	-0.003	38.797	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1172	LYS	1	0.876	0.991	39.063	0.022	0.022	0.000	0.000	0.000	0.000
340	A	1173	GLH	0	-0.107	-0.064	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1174	CYS	0	0.011	0.018	44.848	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1175	ASN	0	0.053	-0.015	44.932	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1176	LYS	1	0.943	0.967	46.711	0.008	0.008	0.000	0.000	0.000	0.000
344	A	1177	GLU	-1	-0.941	-0.967	48.177	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	1178	LYS	1	0.950	0.987	48.908	0.011	0.011	0.000	0.000	0.000	0.000
346	A	1179	ASN	0	-0.019	0.033	44.704	0.002	0.002	0.000	0.000	0.000	0.000
347	A	1180	ARG	1	0.883	0.952	48.248	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	1181	ASN	0	0.057	0.022	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1182	SER	0	-0.029	-0.026	43.807	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1183	SER	0	-0.035	-0.011	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	1184	VAL	0	-0.046	-0.006	39.941	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1185	VAL	0	-0.032	-0.006	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	1186	PRO	0	-0.008	0.010	38.393	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1187	SER	0	0.006	-0.010	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	1188	GLU	-1	-0.790	-0.924	34.049	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	1189	ARG	1	0.808	0.896	28.810	0.033	0.033	0.000	0.000	0.000	0.000
357	A	1190	ALA	0	0.001	0.008	33.836	0.001	0.001	0.000	0.000	0.000	0.000
358	A	1191	ARG	1	0.818	0.917	35.865	0.020	0.020	0.000	0.000	0.000	0.000
359	A	1192	VAL	0	0.033	0.015	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1193	GLY	0	-0.038	-0.008	42.163	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1194	LEU	0	-0.041	-0.012	43.993	0.001	0.001	0.000	0.000	0.000	0.000
362	A	1195	ALA	0	0.000	0.005	47.628	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	1196	PRO	0	-0.019	-0.013	48.340	0.001	0.001	0.000	0.000	0.000	0.000
364	A	1204	ASP	-1	-0.827	-0.920	44.180	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	1205	TYR	0	-0.068	-0.045	42.651	0.001	0.001	0.000	0.000	0.000	0.000
366	A	1206	ILE	0	0.081	0.036	45.494	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1207	ASN	0	-0.011	0.004	43.627	0.000	0.000	0.000	0.000	0.000	0.000
368	A	1208	ALA	0	0.017	0.022	43.466	0.002	0.002	0.000	0.000	0.000	0.000
369	A	1209	SER	0	-0.008	0.008	38.025	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	1210	TYR	0	-0.024	-0.032	37.143	0.002	0.002	0.000	0.000	0.000	0.000
371	A	1211	ILE	0	-0.038	-0.028	36.142	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1212	MET	0	-0.077	-0.039	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1213	GLY	0	0.088	0.047	35.446	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1214	TYR	0	-0.101	-0.074	33.341	0.001	0.001	0.000	0.000	0.000	0.000
375	A	1215	TYR	0	-0.051	-0.057	34.883	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1216	ARG	1	0.971	0.992	36.459	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	1217	SER	0	-0.006	0.002	33.333	0.002	0.002	0.000	0.000	0.000	0.000
378	A	1218	ASN	0	-0.001	-0.027	35.324	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	1219	GLU	-1	-0.905	-0.936	38.243	0.018	0.018	0.000	0.000	0.000	0.000
380	A	1220	PHE	0	0.045	0.009	39.128	0.000	0.000	0.000	0.000	0.000	0.000
381	A	1221	ILE	0	0.026	0.002	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	1222	ILE	0	-0.026	0.016	39.544	0.001	0.001	0.000	0.000	0.000	0.000
383	A	1223	THR	0	-0.044	-0.070	42.812	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	1224	GLN	0	-0.033	-0.022	45.444	0.002	0.002	0.000	0.000	0.000	0.000
385	A	1225	HIS	0	-0.006	-0.005	47.953	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1226	PRO	0	0.011	0.018	51.654	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1227	LEU	0	0.014	-0.003	52.298	0.001	0.001	0.000	0.000	0.000	0.000
388	A	1228	PRO	0	0.056	0.014	55.253	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1229	HIS	0	-0.015	0.001	54.426	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1230	THR	0	-0.067	-0.039	51.378	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1231	THR	0	0.008	0.013	53.589	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1232	LYS	1	0.924	0.961	55.894	0.007	0.007	0.000	0.000	0.000	0.000
393	A	1233	ASP	-1	-0.888	-0.957	51.077	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	1234	PHE	0	-0.009	-0.019	50.255	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1235	TRP	0	0.041	-0.001	51.663	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1236	ARG	1	0.914	0.968	51.786	0.009	0.009	0.000	0.000	0.000	0.000
397	A	1237	MET	0	0.011	0.049	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1238	ILE	0	-0.040	-0.013	48.918	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1239	TRP	0	0.031	0.011	50.691	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1240	ASP	-1	-0.842	-0.915	48.205	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	1241	HIS	0	-0.106	-0.043	43.655	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	1242	ASN	0	0.007	0.002	47.236	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1243	ALA	0	-0.003	0.008	48.000	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1244	GLN	0	0.088	0.054	49.384	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1245	ILE	0	0.022	0.029	48.710	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1246	ILE	0	-0.041	-0.013	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1247	VAL	0	0.012	0.008	48.416	0.001	0.001	0.000	0.000	0.000	0.000
408	A	1248	MET	0	-0.013	0.000	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1249	LEU	0	-0.030	-0.027	47.067	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1250	PRO	0	-0.001	0.005	51.321	0.000	0.000	0.000	0.000	0.000	0.000
411	A	1260	PHE	0	-0.012	-0.018	57.415	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1261	VAL	0	0.039	0.025	58.664	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1262	TYR	0	0.000	-0.001	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	1263	TRP	0	0.029	-0.003	57.373	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	1264	PRO	0	0.007	0.014	60.420	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1265	SER	0	0.017	0.008	63.819	0.001	0.001	0.000	0.000	0.000	0.000
417	A	1266	ARG	1	0.860	0.909	67.015	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	1267	GLU	-1	-0.938	-0.961	69.486	0.002	0.002	0.000	0.000	0.000	0.000
419	A	1268	GLU	-1	-0.960	-0.975	68.976	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	1269	SER	0	0.004	0.000	65.951	0.000	0.000	0.000	0.000	0.000	0.000
421	A	1270	MET	0	-0.050	-0.021	60.463	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1271	ASN	0	0.017	0.005	63.046	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1272	CYS	0	-0.108	-0.048	58.151	0.000	0.000	0.000	0.000	0.000	0.000
424	A	1273	GLU	-1	-0.866	-0.939	59.255	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	1274	ALA	0	0.029	0.033	57.044	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1275	PHE	0	-0.008	-0.001	55.642	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1276	THR	0	0.038	0.010	60.090	0.000	0.000	0.000	0.000	0.000	0.000
428	A	1277	VAL	0	-0.011	0.010	58.455	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1278	THR	0	0.069	0.037	61.425	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1279	LEU	0	-0.041	-0.004	62.982	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1280	ILE	0	0.016	-0.007	62.710	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1281	SER	0	-0.059	-0.018	63.901	0.000	0.000	0.000	0.000	0.000	0.000
433	A	1282	LYS	1	0.963	0.994	63.675	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	1283	ASP	-1	-0.848	-0.919	62.661	0.009	0.009	0.000	0.000	0.000	0.000
435	A	1284	ARG	1	0.820	0.900	61.503	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	1285	LEU	0	0.052	0.039	56.489	0.000	0.000	0.000	0.000	0.000	0.000
437	A	1286	CYS	0	-0.026	-0.023	60.250	0.000	0.000	0.000	0.000	0.000	0.000
438	A	1287	LEU	0	-0.005	0.004	54.867	0.001	0.001	0.000	0.000	0.000	0.000
439	A	1288	SER	0	-0.026	-0.016	55.646	0.000	0.000	0.000	0.000	0.000	0.000
440	A	1289	ASN	0	-0.085	-0.050	56.979	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1290	GLU	-1	-0.891	-0.940	60.019	0.013	0.013	0.000	0.000	0.000	0.000
442	A	1291	GLU	-1	-0.900	-0.932	56.320	0.016	0.016	0.000	0.000	0.000	0.000
443	A	1292	GLN	0	-0.004	-0.023	59.877	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1293	ILE	0	-0.005	0.012	54.625	0.000	0.000	0.000	0.000	0.000	0.000
445	A	1294	ILE	0	-0.053	-0.030	58.155	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1295	ILE	0	0.030	0.017	57.394	0.000	0.000	0.000	0.000	0.000	0.000
447	A	1296	HIS	0	-0.005	-0.007	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	1297	ASP	-1	-0.791	-0.876	59.044	0.007	0.007	0.000	0.000	0.000	0.000
449	A	1298	PHE	0	0.012	-0.027	58.320	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1299	ILE	0	0.022	0.016	59.418	0.000	0.000	0.000	0.000	0.000	0.000
451	A	1300	LEU	0	-0.050	-0.038	55.365	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1301	GLU	-1	-0.883	-0.936	59.202	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	1302	ALA	0	0.014	0.001	58.936	0.000	0.000	0.000	0.000	0.000	0.000
454	A	1303	THR	0	-0.058	-0.044	60.559	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1304	GLN	0	-0.102	-0.060	61.268	0.000	0.000	0.000	0.000	0.000	0.000
456	A	1305	ASP	-1	-0.906	-0.967	58.763	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	1306	ASP	-1	-0.925	-0.958	61.545	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	1307	TYR	0	-0.042	0.004	53.740	0.001	0.001	0.000	0.000	0.000	0.000
459	A	1308	VAL	0	0.036	0.005	59.068	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1309	LEU	0	-0.054	-0.012	52.619	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1310	GLU	-1	-0.930	-0.961	56.541	0.004	0.004	0.000	0.000	0.000	0.000
462	A	1311	VAL	0	-0.047	-0.037	53.602	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1312	ARG	1	0.792	0.896	54.687	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	1313	HIS	0	-0.082	-0.051	54.107	0.001	0.001	0.000	0.000	0.000	0.000
465	A	1314	PHE	0	0.041	0.006	52.868	0.000	0.000	0.000	0.000	0.000	0.000
466	A	1315	GLN	0	-0.012	-0.021	54.147	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1316	CYS	0	-0.040	-0.007	52.655	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1317	PRO	0	0.048	0.022	54.703	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1318	LYS	1	0.809	0.908	53.159	-0.017	-0.017	0.000	0.000	0.000	0.000
470	A	1319	TRP	0	-0.044	-0.019	44.454	0.001	0.001	0.000	0.000	0.000	0.000
471	A	1320	PRO	0	-0.029	-0.030	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	1321	ASN	0	0.094	0.034	49.231	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	1322	PRO	0	-0.048	-0.018	50.787	0.001	0.001	0.000	0.000	0.000	0.000
474	A	1323	ASP	-1	-0.958	-0.978	51.813	0.021	0.021	0.000	0.000	0.000	0.000
475	A	1324	ALA	0	0.036	0.041	53.139	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	1325	PRO	0	-0.016	-0.017	51.378	0.001	0.001	0.000	0.000	0.000	0.000
477	A	1326	ILE	0	0.051	0.027	43.958	0.000	0.000	0.000	0.000	0.000	0.000
478	A	1327	SER	0	0.021	0.015	46.668	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	1328	SER	0	0.044	0.013	47.717	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1329	THR	0	-0.047	-0.033	45.019	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	1330	PHE	0	-0.010	-0.027	41.781	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	1331	GLU	-1	-0.815	-0.883	47.162	0.020	0.020	0.000	0.000	0.000	0.000
483	A	1332	LEU	0	0.046	0.013	49.368	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	1333	ILE	0	-0.034	-0.019	43.290	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	1334	ASN	0	-0.016	-0.032	46.808	0.000	0.000	0.000	0.000	0.000	0.000
486	A	1335	VAL	0	0.038	0.031	48.619	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	1336	ILE	0	-0.018	-0.007	47.139	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	1337	LYS	1	0.885	0.933	42.604	-0.028	-0.028	0.000	0.000	0.000	0.000
489	A	1338	GLU	-1	-0.929	-0.964	47.234	0.020	0.020	0.000	0.000	0.000	0.000
490	A	1339	GLU	-1	-0.884	-0.944	50.423	0.010	0.010	0.000	0.000	0.000	0.000
491	A	1340	ALA	0	-0.023	-0.028	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	1341	LEU	0	-0.075	-0.022	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	1342	THR	0	-0.093	-0.038	48.839	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	1343	ARG	1	0.881	0.955	50.230	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	1344	ASP	-1	-0.893	-0.938	47.736	0.006	0.006	0.000	0.000	0.000	0.000
496	A	1345	GLY	0	-0.026	-0.016	45.901	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1346	PRO	0	-0.080	-0.048	43.030	0.002	0.002	0.000	0.000	0.000	0.000
498	A	1347	THR	0	-0.012	0.008	44.314	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1348	ILE	0	-0.009	-0.015	44.771	0.000	0.000	0.000	0.000	0.000	0.000
500	A	1349	VAL	0	0.003	0.001	44.434	0.001	0.001	0.000	0.000	0.000	0.000
501	A	1350	HIS	0	0.029	0.030	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	1351	ASP	-1	-0.743	-0.863	46.266	0.011	0.011	0.000	0.000	0.000	0.000
503	A	1352	GLU	-1	-0.915	-0.964	49.053	0.004	0.004	0.000	0.000	0.000	0.000
504	A	1353	TYR	0	0.006	-0.031	45.733	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	1354	GLY	0	0.063	0.038	44.369	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1355	ALA	0	-0.005	-0.014	42.102	0.000	0.000	0.000	0.000	0.000	0.000
507	A	1356	VAL	0	0.047	0.017	41.213	0.001	0.001	0.000	0.000	0.000	0.000
508	A	1357	SER	0	0.016	0.007	42.609	0.002	0.002	0.000	0.000	0.000	0.000
509	A	1358	ALA	0	0.059	0.023	43.683	0.001	0.001	0.000	0.000	0.000	0.000
510	A	1359	GLY	0	0.041	0.006	40.027	0.001	0.001	0.000	0.000	0.000	0.000
511	A	1360	MET	0	-0.029	-0.001	39.760	0.003	0.003	0.000	0.000	0.000	0.000
512	A	1361	LEU	0	0.050	0.031	41.483	0.002	0.002	0.000	0.000	0.000	0.000
513	A	1362	CYS	0	-0.013	0.021	39.168	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1363	ALA	0	-0.002	-0.019	36.715	0.002	0.002	0.000	0.000	0.000	0.000
515	A	1364	LEU	0	0.005	-0.003	37.608	0.004	0.004	0.000	0.000	0.000	0.000
516	A	1365	THR	0	-0.007	-0.010	40.162	0.002	0.002	0.000	0.000	0.000	0.000
517	A	1366	THR	0	0.001	-0.009	34.422	0.001	0.001	0.000	0.000	0.000	0.000
518	A	1367	LEU	0	-0.037	-0.031	33.173	0.003	0.003	0.000	0.000	0.000	0.000
519	A	1368	SER	0	-0.024	-0.001	36.556	0.003	0.003	0.000	0.000	0.000	0.000
520	A	1369	GLN	0	0.095	0.038	38.514	0.001	0.001	0.000	0.000	0.000	0.000
521	A	1370	GLN	0	0.009	0.007	30.121	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	1371	LEU	0	-0.041	-0.017	35.636	0.004	0.004	0.000	0.000	0.000	0.000
523	A	1372	GLU	-1	-0.929	-0.948	37.140	0.034	0.034	0.000	0.000	0.000	0.000
524	A	1373	ASN	0	0.010	0.020	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	1374	GLU	-1	-0.907	-0.952	31.185	0.060	0.060	0.000	0.000	0.000	0.000
526	A	1375	ASN	0	-0.008	0.012	33.972	0.003	0.003	0.000	0.000	0.000	0.000
527	A	1376	ALA	0	-0.010	-0.015	30.790	0.006	0.006	0.000	0.000	0.000	0.000
528	A	1377	VAL	0	0.033	0.013	31.954	-0.006	-0.006	0.000	0.000	0.000	0.000
529	A	1378	ASP	-1	-0.794	-0.885	26.904	0.087	0.087	0.000	0.000	0.000	0.000
530	A	1379	VAL	0	0.037	0.015	30.023	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	1380	PHE	0	0.001	0.003	24.244	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	1381	GLN	0	-0.029	-0.015	25.463	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	1382	VAL	0	0.014	0.012	28.127	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	1383	ALA	0	0.018	0.006	31.736	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	1384	LYS	1	0.873	0.941	25.128	-0.030	-0.030	0.000	0.000	0.000	0.000
536	A	1385	MET	0	-0.017	-0.017	28.163	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	1386	ILE	0	0.009	0.017	30.502	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	1387	ASN	0	0.010	-0.020	32.138	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	1388	LEU	0	-0.101	-0.049	26.405	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	1389	MET	0	-0.062	-0.022	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
541	A	1390	ARG	1	0.852	0.903	33.807	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	1391	PRO	0	-0.015	-0.006	33.793	0.003	0.003	0.000	0.000	0.000	0.000
543	A	1392	GLY	0	0.027	0.012	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	1393	VAL	0	-0.016	0.015	37.307	0.000	0.000	0.000	0.000	0.000	0.000
545	A	1394	PHE	0	-0.058	-0.025	35.070	0.002	0.002	0.000	0.000	0.000	0.000
546	A	1395	THR	0	-0.001	-0.018	36.176	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	1396	ASP	-1	-0.886	-0.930	37.732	0.022	0.022	0.000	0.000	0.000	0.000
548	A	1397	ILE	0	-0.023	-0.027	34.107	0.002	0.002	0.000	0.000	0.000	0.000
549	A	1398	GLU	-1	-0.873	-0.951	37.223	0.041	0.041	0.000	0.000	0.000	0.000
550	A	1399	GLN	0	0.079	0.040	39.153	0.002	0.002	0.000	0.000	0.000	0.000
551	A	1400	TYR	0	0.013	-0.016	30.006	0.000	0.000	0.000	0.000	0.000	0.000
552	A	1401	GLN	0	-0.011	-0.019	36.460	0.004	0.004	0.000	0.000	0.000	0.000
553	A	1402	PHE	0	0.051	0.024	37.774	0.002	0.002	0.000	0.000	0.000	0.000
554	A	1403	ILE	0	0.030	0.026	35.773	0.000	0.000	0.000	0.000	0.000	0.000
555	A	1404	TYR	0	-0.038	-0.040	30.355	0.003	0.003	0.000	0.000	0.000	0.000
556	A	1405	LYS	1	0.914	0.954	37.048	-0.050	-0.050	0.000	0.000	0.000	0.000
557	A	1406	ALA	0	0.032	0.028	40.626	0.000	0.000	0.000	0.000	0.000	0.000
558	A	1407	MET	0	0.010	0.021	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	1408	LEU	0	-0.013	-0.026	38.137	0.001	0.001	0.000	0.000	0.000	0.000
560	A	1409	SER	0	-0.102	-0.054	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	1410	LEU	0	0.017	0.011	41.623	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	1411	VAL	0	-0.060	-0.017	38.466	0.000	0.000	0.000	0.000	0.000	0.000
563	A	1412	SER	0	-0.045	-0.007	41.428	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:827:ALA)