FMO DATABASE

FMODB ID: V53Q1

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	OptHSide
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
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12350473.566624
FMO2-HF: Nuclear repulsion	12121799.994231
FMO2-HF: Total energy	-228673.572392
FMO2-MP2: Total energy	-229337.065686

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.
-7.931	-1.484	2.655	-3.932	-5.17	-0.012

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 : -0.020 / q_NPA : -0.015

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	0.017	0.001	3.860	0.814	2.170	-0.014	-0.629	-0.713	0.001
4	A	830	VAL	0	0.065	0.015	6.469	-0.595	-0.595	0.000	0.000	0.000	0.000
5	A	831	LYS	1	0.911	0.954	8.465	-0.331	-0.331	0.000	0.000	0.000	0.000
6	A	832	GLN	0	-0.034	-0.012	8.287	0.053	0.053	0.000	0.000	0.000	0.000
7	A	833	PHE	0	0.057	0.023	7.342	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	834	VAL	0	0.036	0.008	10.343	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	835	LYS	1	0.792	0.883	12.133	0.397	0.397	0.000	0.000	0.000	0.000
10	A	836	HIS	0	0.012	0.010	7.481	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	837	ILE	0	-0.007	-0.007	10.601	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	838	GLY	0	0.024	0.017	13.010	0.020	0.020	0.000	0.000	0.000	0.000
13	A	839	GLU	-1	-0.780	-0.888	12.490	-0.419	-0.419	0.000	0.000	0.000	0.000
14	A	840	LEU	0	-0.047	-0.002	9.807	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	841	TYR	0	-0.025	-0.050	14.133	0.021	0.021	0.000	0.000	0.000	0.000
16	A	842	SER	0	-0.087	-0.022	17.232	0.027	0.027	0.000	0.000	0.000	0.000
17	A	843	ASN	0	-0.002	-0.016	18.911	0.003	0.003	0.000	0.000	0.000	0.000
18	A	844	ASN	0	-0.002	-0.014	20.975	0.000	0.000	0.000	0.000	0.000	0.000
19	A	845	GLN	0	0.001	0.003	18.313	0.011	0.011	0.000	0.000	0.000	0.000
20	A	846	HIS	0	-0.010	0.011	17.405	0.002	0.002	0.000	0.000	0.000	0.000
21	A	847	GLY	0	0.032	0.018	14.165	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	848	PHE	0	0.004	-0.026	13.063	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	849	SER	0	-0.008	-0.014	14.740	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	850	GLU	-1	-0.895	-0.938	14.746	-0.283	-0.283	0.000	0.000	0.000	0.000
25	A	851	ASP	-1	-0.822	-0.876	9.831	-0.662	-0.662	0.000	0.000	0.000	0.000
26	A	852	PHE	0	-0.056	-0.036	12.622	0.004	0.004	0.000	0.000	0.000	0.000
27	A	853	GLU	-1	-0.857	-0.938	14.831	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	854	GLU	-1	-0.799	-0.889	10.834	-0.519	-0.519	0.000	0.000	0.000	0.000
29	A	855	VAL	0	-0.047	-0.046	11.648	0.013	0.013	0.000	0.000	0.000	0.000
30	A	856	GLN	0	-0.008	0.004	14.080	0.034	0.034	0.000	0.000	0.000	0.000
31	A	857	ARG	1	0.905	0.958	17.410	0.187	0.187	0.000	0.000	0.000	0.000
32	A	858	CYS	0	-0.087	-0.022	14.021	0.007	0.007	0.000	0.000	0.000	0.000
33	A	859	THR	0	0.021	-0.023	16.050	0.001	0.001	0.000	0.000	0.000	0.000
34	A	860	ALA	0	-0.043	-0.007	18.420	0.016	0.016	0.000	0.000	0.000	0.000
35	A	861	ASP	-1	-0.848	-0.931	20.356	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	862	MET	0	-0.098	-0.037	15.238	0.012	0.012	0.000	0.000	0.000	0.000
37	A	863	ASN	0	-0.078	-0.026	21.462	0.014	0.014	0.000	0.000	0.000	0.000
38	A	864	ILE	0	-0.012	0.007	19.333	0.008	0.008	0.000	0.000	0.000	0.000
39	A	865	THR	0	0.038	0.018	24.015	0.000	0.000	0.000	0.000	0.000	0.000
40	A	866	ALA	0	0.014	-0.021	26.688	0.000	0.000	0.000	0.000	0.000	0.000
41	A	867	GLU	-1	-0.910	-0.954	28.951	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	868	HIS	0	-0.109	-0.070	31.861	0.006	0.006	0.000	0.000	0.000	0.000
43	A	869	SER	0	0.036	0.029	30.361	0.002	0.002	0.000	0.000	0.000	0.000
44	A	870	ASN	0	-0.014	-0.008	31.340	0.002	0.002	0.000	0.000	0.000	0.000
45	A	871	HIS	0	0.051	0.059	34.622	0.001	0.001	0.000	0.000	0.000	0.000
46	A	872	PRO	0	0.038	-0.001	37.571	0.001	0.001	0.000	0.000	0.000	0.000
47	A	873	GLU	-1	-0.842	-0.933	40.620	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	874	ASN	0	-0.035	-0.035	35.791	0.005	0.005	0.000	0.000	0.000	0.000
49	A	875	LYS	1	0.979	1.000	36.810	0.033	0.033	0.000	0.000	0.000	0.000
50	A	876	HIS	0	0.006	-0.005	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	877	LYS	1	0.833	0.911	36.203	0.017	0.017	0.000	0.000	0.000	0.000
52	A	878	ASN	0	-0.020	0.011	32.903	0.000	0.000	0.000	0.000	0.000	0.000
53	A	879	ARG	1	0.761	0.870	32.156	0.025	0.025	0.000	0.000	0.000	0.000
54	A	880	TYR	0	-0.014	-0.035	30.258	0.000	0.000	0.000	0.000	0.000	0.000
55	A	881	ILE	0	0.006	-0.005	32.184	0.000	0.000	0.000	0.000	0.000	0.000
56	A	882	ASN	0	0.043	0.015	28.589	0.004	0.004	0.000	0.000	0.000	0.000
57	A	883	ILE	0	-0.058	-0.011	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	884	LEU	0	0.012	0.023	27.021	0.007	0.007	0.000	0.000	0.000	0.000
59	A	885	ALA	0	0.002	-0.006	25.906	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	886	TYR	0	-0.003	-0.006	20.003	0.007	0.007	0.000	0.000	0.000	0.000
61	A	887	ASP	-1	-0.744	-0.863	25.424	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	888	HIS	0	-0.046	-0.016	19.843	0.015	0.015	0.000	0.000	0.000	0.000
63	A	889	SER	0	-0.031	-0.026	21.399	0.008	0.008	0.000	0.000	0.000	0.000
64	A	890	ARG	1	0.800	0.916	23.380	0.028	0.028	0.000	0.000	0.000	0.000
65	A	891	VAL	0	-0.007	-0.004	25.933	0.004	0.004	0.000	0.000	0.000	0.000
66	A	892	LYS	1	0.899	0.953	28.007	0.016	0.016	0.000	0.000	0.000	0.000
67	A	893	LEU	0	-0.036	-0.005	31.447	0.004	0.004	0.000	0.000	0.000	0.000
68	A	894	ARG	1	0.835	0.896	32.214	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	895	PRO	0	0.005	0.010	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	896	LEU	0	-0.003	-0.002	39.924	0.002	0.002	0.000	0.000	0.000	0.000
71	A	897	PRO	0	0.018	0.015	43.062	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	898	GLY	0	0.012	0.005	46.686	0.000	0.000	0.000	0.000	0.000	0.000
73	A	899	LYS	1	0.846	0.914	42.570	0.002	0.002	0.000	0.000	0.000	0.000
74	A	900	ASP	-1	-0.802	-0.887	41.538	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	901	SER	0	0.056	0.039	42.525	0.001	0.001	0.000	0.000	0.000	0.000
76	A	902	LYS	1	0.853	0.921	36.573	0.014	0.014	0.000	0.000	0.000	0.000
77	A	903	HIS	1	0.821	0.903	38.217	0.017	0.017	0.000	0.000	0.000	0.000
78	A	904	SER	0	0.042	0.023	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	905	ASP	-1	-0.818	-0.895	34.662	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	906	TYR	0	-0.057	-0.044	30.824	0.001	0.001	0.000	0.000	0.000	0.000
81	A	907	ILE	0	0.070	0.022	30.508	0.001	0.001	0.000	0.000	0.000	0.000
82	A	908	ASN	0	-0.015	0.004	28.454	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	909	ALA	0	0.019	0.004	26.656	0.001	0.001	0.000	0.000	0.000	0.000
84	A	910	ASN	0	-0.008	0.007	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	911	TYR	0	-0.048	-0.047	21.265	0.003	0.003	0.000	0.000	0.000	0.000
86	A	912	VAL	0	0.015	0.007	16.396	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	913	ASP	-1	-0.816	-0.880	13.798	0.003	0.003	0.000	0.000	0.000	0.000
88	A	914	GLY	0	0.041	-0.001	13.624	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	915	TYR	0	-0.067	-0.067	6.937	0.045	0.045	0.000	0.000	0.000	0.000
90	A	916	ASN	0	-0.026	-0.008	10.421	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	917	LYS	1	0.922	0.976	11.982	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	918	ALA	0	0.050	0.033	15.093	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	919	LYS	1	0.932	0.946	16.837	0.010	0.010	0.000	0.000	0.000	0.000
94	A	920	ALA	0	-0.035	-0.002	16.654	0.007	0.007	0.000	0.000	0.000	0.000
95	A	921	TYR	0	-0.025	-0.049	15.093	0.006	0.006	0.000	0.000	0.000	0.000
96	A	922	ILE	0	-0.009	-0.004	20.392	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	923	ALA	0	0.001	0.014	20.965	0.003	0.003	0.000	0.000	0.000	0.000
98	A	924	THR	0	-0.016	-0.047	23.078	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	925	GLN	0	-0.001	0.001	26.630	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	926	GLY	0	0.027	0.004	28.958	0.005	0.005	0.000	0.000	0.000	0.000
101	A	927	PRO	0	0.000	0.013	31.351	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	928	LEU	0	0.032	0.018	34.126	0.000	0.000	0.000	0.000	0.000	0.000
103	A	929	LYS	1	0.965	0.974	37.511	0.011	0.011	0.000	0.000	0.000	0.000
104	A	930	SER	0	-0.011	0.010	40.036	0.002	0.002	0.000	0.000	0.000	0.000
105	A	931	THR	0	0.037	0.015	35.665	0.000	0.000	0.000	0.000	0.000	0.000
106	A	932	PHE	0	-0.021	-0.001	36.801	0.001	0.001	0.000	0.000	0.000	0.000
107	A	933	GLU	-1	-0.797	-0.899	37.763	0.001	0.001	0.000	0.000	0.000	0.000
108	A	934	ASP	-1	-0.839	-0.917	35.878	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	935	PHE	0	0.019	0.004	30.337	0.002	0.002	0.000	0.000	0.000	0.000
110	A	936	TRP	0	0.028	-0.006	33.484	0.004	0.004	0.000	0.000	0.000	0.000
111	A	937	ARG	1	0.813	0.916	35.479	0.003	0.003	0.000	0.000	0.000	0.000
112	A	938	MET	0	0.018	0.021	29.364	0.002	0.002	0.000	0.000	0.000	0.000
113	A	939	ILE	0	-0.010	-0.002	30.454	0.003	0.003	0.000	0.000	0.000	0.000
114	A	940	TRP	0	-0.004	-0.007	31.867	0.004	0.004	0.000	0.000	0.000	0.000
115	A	941	GLU	-1	-0.831	-0.930	33.193	0.010	0.010	0.000	0.000	0.000	0.000
116	A	942	GLN	0	-0.014	0.018	27.758	0.000	0.000	0.000	0.000	0.000	0.000
117	A	943	ASN	0	-0.010	-0.002	28.336	0.002	0.002	0.000	0.000	0.000	0.000
118	A	944	THR	0	-0.023	0.010	26.877	0.004	0.004	0.000	0.000	0.000	0.000
119	A	945	GLY	0	0.046	0.019	27.835	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	946	ILE	0	-0.030	-0.014	24.848	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	947	ILE	0	0.004	0.011	26.539	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	948	VAL	0	-0.012	-0.008	22.464	0.003	0.003	0.000	0.000	0.000	0.000
123	A	949	MET	0	-0.047	-0.003	25.560	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	950	ILE	0	-0.017	-0.013	22.188	0.003	0.003	0.000	0.000	0.000	0.000
125	A	951	THR	0	-0.002	-0.028	26.478	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	952	ASN	0	0.003	0.015	29.671	0.008	0.008	0.000	0.000	0.000	0.000
127	A	953	LEU	0	-0.001	-0.001	33.277	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	954	VAL	0	0.031	0.011	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	955	GLU	-1	-0.725	-0.822	31.345	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	956	LYS	1	0.907	0.936	34.672	0.035	0.035	0.000	0.000	0.000	0.000
131	A	957	GLY	0	0.046	0.026	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	958	ARG	1	0.938	0.977	35.717	0.036	0.036	0.000	0.000	0.000	0.000
133	A	959	ARG	1	0.926	0.953	37.131	0.015	0.015	0.000	0.000	0.000	0.000
134	A	960	LYS	1	0.872	0.936	30.662	0.035	0.035	0.000	0.000	0.000	0.000
135	A	961	CYS	0	-0.023	-0.004	32.775	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	962	ASP	-1	-0.860	-0.902	34.822	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	963	GLN	0	-0.039	-0.035	36.403	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	964	TYR	0	-0.025	-0.023	31.086	0.002	0.002	0.000	0.000	0.000	0.000
139	A	965	TRP	0	0.052	0.021	34.590	0.001	0.001	0.000	0.000	0.000	0.000
140	A	966	PRO	0	0.025	0.033	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	967	THR	0	0.022	-0.006	41.258	0.001	0.001	0.000	0.000	0.000	0.000
142	A	968	GLU	-1	-0.874	-0.935	42.961	0.010	0.010	0.000	0.000	0.000	0.000
143	A	969	ASN	0	-0.023	-0.005	44.831	0.000	0.000	0.000	0.000	0.000	0.000
144	A	970	SER	0	-0.015	-0.020	43.990	0.002	0.002	0.000	0.000	0.000	0.000
145	A	971	GLU	-1	-0.844	-0.904	43.105	0.003	0.003	0.000	0.000	0.000	0.000
146	A	972	GLU	-1	-0.995	-0.989	43.513	0.008	0.008	0.000	0.000	0.000	0.000
147	A	973	TYR	0	0.039	0.009	40.250	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	974	GLY	0	0.051	0.026	41.932	0.001	0.001	0.000	0.000	0.000	0.000
149	A	975	ASN	0	-0.016	-0.013	42.752	0.001	0.001	0.000	0.000	0.000	0.000
150	A	976	ILE	0	-0.015	-0.011	38.257	0.002	0.002	0.000	0.000	0.000	0.000
151	A	977	ILE	0	-0.009	0.009	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	978	VAL	0	0.016	0.004	38.170	0.003	0.003	0.000	0.000	0.000	0.000
153	A	979	THR	0	-0.004	-0.033	40.795	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	980	LEU	0	-0.001	0.014	38.609	0.002	0.002	0.000	0.000	0.000	0.000
155	A	981	LYS	1	0.798	0.883	39.341	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	982	SER	0	0.041	0.017	38.144	0.000	0.000	0.000	0.000	0.000	0.000
157	A	983	THR	0	0.040	0.006	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	984	LYS	1	0.858	0.931	34.083	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	985	ILE	0	0.050	0.026	34.618	0.001	0.001	0.000	0.000	0.000	0.000
160	A	986	HIS	1	0.835	0.941	31.581	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	987	ALA	0	0.023	0.038	32.196	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	988	CYS	0	-0.005	-0.009	28.428	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	989	TYR	0	0.032	0.021	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	990	THR	0	0.015	0.008	30.217	0.002	0.002	0.000	0.000	0.000	0.000
165	A	991	VAL	0	-0.054	-0.030	30.073	0.000	0.000	0.000	0.000	0.000	0.000
166	A	992	ARG	1	0.902	0.944	32.494	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	993	ARG	1	0.978	1.005	33.622	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	994	PHE	0	0.035	0.013	34.559	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	995	SER	0	-0.018	-0.010	36.590	0.004	0.004	0.000	0.000	0.000	0.000
170	A	996	ILE	0	-0.007	0.007	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	997	ARG	1	0.970	0.985	39.136	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	998	ASN	0	0.022	0.021	39.208	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	999	THR	0	-0.002	-0.019	42.007	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1000	LYS	1	0.883	0.940	44.312	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	1001	VAL	0	-0.015	0.013	40.238	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1002	LYS	1	0.964	0.972	43.524	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	1003	LYS	1	1.003	0.991	43.731	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	1004	GLY	0	0.024	0.024	44.323	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1005	GLN	0	0.006	0.005	45.213	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1006	LYS	1	1.003	0.972	46.282	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	1007	GLY	0	0.016	0.012	47.788	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1008	ASN	0	-0.023	0.013	40.839	0.004	0.004	0.000	0.000	0.000	0.000
183	A	1009	PRO	0	0.084	0.032	40.370	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1010	LYS	1	0.883	0.945	33.246	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	1011	GLY	0	0.022	0.031	39.231	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1012	ARG	1	0.771	0.849	42.029	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	1013	GLN	0	0.023	-0.010	38.720	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1014	ASN	0	-0.079	-0.033	39.716	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1015	GLU	-1	-0.812	-0.888	40.214	0.022	0.022	0.000	0.000	0.000	0.000
190	A	1016	ARG	1	0.918	0.961	33.716	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	1017	VAL	0	0.000	0.003	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	VAL	0	-0.024	-0.005	30.996	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1019	ILE	0	-0.025	-0.014	29.740	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1020	GLN	0	0.034	0.024	29.421	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1021	TYR	0	0.025	0.012	26.435	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1022	HIS	0	0.009	0.001	27.463	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1023	TYR	0	0.008	0.005	25.872	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1024	THR	0	-0.001	-0.025	28.195	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1025	GLN	0	0.040	0.044	29.495	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1026	TRP	0	-0.046	-0.027	20.636	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1027	PRO	0	0.028	0.042	26.808	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1028	ASP	-1	-0.828	-0.924	28.824	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	1029	MET	0	-0.046	-0.020	29.622	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	1030	GLY	0	0.045	0.032	25.544	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1031	VAL	0	-0.017	-0.013	20.749	0.003	0.003	0.000	0.000	0.000	0.000
206	A	1032	PRO	0	-0.019	-0.020	22.260	0.004	0.004	0.000	0.000	0.000	0.000
207	A	1033	GLU	-1	-0.803	-0.862	23.824	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	1034	TYR	0	0.046	0.005	24.430	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1035	ALA	0	0.038	0.016	19.293	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1036	LEU	0	0.033	0.024	21.090	0.010	0.010	0.000	0.000	0.000	0.000
211	A	1037	PRO	0	0.055	0.027	23.026	0.010	0.010	0.000	0.000	0.000	0.000
212	A	1038	VAL	0	-0.018	0.001	20.088	0.003	0.003	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	-0.018	-0.008	16.376	0.012	0.012	0.000	0.000	0.000	0.000
214	A	1040	THR	0	-0.001	0.005	19.960	0.019	0.019	0.000	0.000	0.000	0.000
215	A	1041	PHE	0	-0.014	-0.016	22.557	0.007	0.007	0.000	0.000	0.000	0.000
216	A	1042	VAL	0	-0.028	-0.019	16.759	0.003	0.003	0.000	0.000	0.000	0.000
217	A	1043	ARG	1	0.857	0.905	17.904	-0.125	-0.125	0.000	0.000	0.000	0.000
218	A	1044	ARG	1	0.740	0.827	20.256	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	1045	SER	0	0.005	-0.004	22.038	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1046	SER	0	-0.103	-0.065	17.447	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1047	ALA	0	-0.005	-0.006	20.612	0.008	0.008	0.000	0.000	0.000	0.000
222	A	1048	ALA	0	-0.026	-0.003	22.185	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1049	ARG	1	0.854	0.927	18.417	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	1050	MET	0	-0.014	0.005	23.800	0.010	0.010	0.000	0.000	0.000	0.000
225	A	1051	PRO	0	0.038	-0.005	24.337	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1052	GLU	-1	-0.915	-0.950	25.267	0.061	0.061	0.000	0.000	0.000	0.000
227	A	1053	THR	0	-0.046	-0.007	24.496	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	1054	GLY	0	0.007	0.003	24.974	0.004	0.004	0.000	0.000	0.000	0.000
229	A	1055	PRO	0	-0.082	-0.039	22.505	0.006	0.006	0.000	0.000	0.000	0.000
230	A	1056	VAL	0	0.005	0.006	21.388	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1057	LEU	0	-0.007	0.013	22.770	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	1058	VAL	0	-0.004	0.006	20.454	0.004	0.004	0.000	0.000	0.000	0.000
233	A	1059	HIS	0	0.046	0.024	23.777	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	1060	CYM	-1	-0.842	-0.841	25.359	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	1061	SER	0	-0.001	-0.001	27.267	0.003	0.003	0.000	0.000	0.000	0.000
236	A	1062	ALA	0	0.061	0.004	26.429	0.002	0.002	0.000	0.000	0.000	0.000
237	A	1063	GLY	0	0.044	-0.004	25.097	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1064	VAL	0	-0.054	-0.024	21.614	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1065	GLY	0	0.093	0.049	20.245	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	1066	ARG	1	0.790	0.881	19.949	0.030	0.030	0.000	0.000	0.000	0.000
241	A	1067	THR	0	0.039	-0.030	20.716	0.008	0.008	0.000	0.000	0.000	0.000
242	A	1068	GLY	0	0.059	0.015	17.629	0.008	0.008	0.000	0.000	0.000	0.000
243	A	1069	THR	0	-0.026	-0.031	15.971	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	1070	TYR	0	0.018	0.011	15.863	0.003	0.003	0.000	0.000	0.000	0.000
245	A	1071	ILE	0	0.013	0.011	14.505	0.020	0.020	0.000	0.000	0.000	0.000
246	A	1072	VAL	0	0.001	0.006	10.382	0.018	0.018	0.000	0.000	0.000	0.000
247	A	1073	ILE	0	0.023	0.010	11.354	0.021	0.021	0.000	0.000	0.000	0.000
248	A	1074	ASP	-1	-0.729	-0.805	12.986	0.165	0.165	0.000	0.000	0.000	0.000
249	A	1075	SER	0	-0.008	-0.004	10.521	0.057	0.057	0.000	0.000	0.000	0.000
250	A	1076	MET	0	-0.045	-0.010	6.600	0.051	0.051	0.000	0.000	0.000	0.000
251	A	1077	LEU	0	0.001	0.000	9.180	0.144	0.144	0.000	0.000	0.000	0.000
252	A	1078	GLN	0	-0.073	-0.050	11.920	0.084	0.084	0.000	0.000	0.000	0.000
253	A	1079	GLN	0	-0.003	0.008	3.669	0.481	0.799	0.008	-0.095	-0.230	0.000
254	A	1080	ILE	0	-0.006	0.002	7.976	0.310	0.310	0.000	0.000	0.000	0.000
255	A	1081	LYS	1	0.937	0.959	9.048	-0.224	-0.224	0.000	0.000	0.000	0.000
256	A	1082	ASP	-1	-0.865	-0.885	10.270	0.797	0.797	0.000	0.000	0.000	0.000
257	A	1083	LYS	1	0.967	0.980	6.047	-1.633	-1.633	0.000	0.000	0.000	0.000
258	A	1084	SER	0	-0.023	0.007	8.626	0.015	0.015	0.000	0.000	0.000	0.000
259	A	1085	THR	0	-0.069	-0.031	3.053	-1.402	-0.332	0.260	-0.579	-0.751	0.006
260	A	1086	VAL	0	0.029	0.008	3.497	-1.053	-0.715	0.004	-0.096	-0.246	0.000
261	A	1087	ASN	0	-0.023	-0.037	2.194	-5.592	-2.443	2.381	-2.524	-3.006	-0.019
262	A	1088	VAL	0	0.038	0.010	3.634	0.205	0.421	0.016	-0.009	-0.224	0.000
263	A	1089	LEU	0	0.049	0.048	5.859	0.095	0.095	0.000	0.000	0.000	0.000
264	A	1090	GLY	0	0.042	0.020	5.028	0.132	0.132	0.000	0.000	0.000	0.000
265	A	1091	PHE	0	-0.030	-0.019	6.145	0.160	0.160	0.000	0.000	0.000	0.000
266	A	1092	LEU	0	-0.009	-0.013	8.035	0.105	0.105	0.000	0.000	0.000	0.000
267	A	1093	LYS	1	0.863	0.899	8.967	0.594	0.594	0.000	0.000	0.000	0.000
268	A	1094	HIS	0	-0.046	-0.013	9.836	0.027	0.027	0.000	0.000	0.000	0.000
269	A	1095	ILE	0	0.012	0.020	11.525	0.048	0.048	0.000	0.000	0.000	0.000
270	A	1096	ARG	1	0.869	0.949	14.028	0.225	0.225	0.000	0.000	0.000	0.000
271	A	1097	THR	0	-0.008	-0.018	14.628	0.027	0.027	0.000	0.000	0.000	0.000
272	A	1098	GLN	0	-0.054	-0.034	15.848	0.024	0.024	0.000	0.000	0.000	0.000
273	A	1099	ARG	1	0.817	0.887	18.642	0.070	0.070	0.000	0.000	0.000	0.000
274	A	1100	ASN	0	0.037	0.030	19.309	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	1101	TYR	0	0.000	-0.017	20.324	0.007	0.007	0.000	0.000	0.000	0.000
276	A	1102	LEU	0	0.005	0.022	16.602	0.012	0.012	0.000	0.000	0.000	0.000
277	A	1103	VAL	0	-0.015	0.011	14.767	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	1104	GLN	0	-0.022	-0.015	17.436	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	1105	THR	0	-0.043	-0.051	19.754	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1106	GLU	-1	-0.742	-0.856	17.307	-0.212	-0.212	0.000	0.000	0.000	0.000
281	A	1107	GLU	-1	-0.812	-0.897	17.821	-0.136	-0.136	0.000	0.000	0.000	0.000
282	A	1108	GLN	0	0.003	-0.011	18.426	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1109	TYR	0	-0.080	-0.080	9.636	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1110	ILE	0	0.041	0.037	13.862	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	1111	PHE	0	0.062	0.034	15.910	0.010	0.010	0.000	0.000	0.000	0.000
286	A	1112	ILE	0	-0.046	-0.026	11.638	0.016	0.016	0.000	0.000	0.000	0.000
287	A	1113	HIS	1	0.805	0.898	9.343	0.437	0.437	0.000	0.000	0.000	0.000
288	A	1114	ASP	-1	-0.782	-0.863	12.964	-0.108	-0.108	0.000	0.000	0.000	0.000
289	A	1115	ALA	0	0.025	0.004	15.947	0.028	0.028	0.000	0.000	0.000	0.000
290	A	1116	LEU	0	-0.021	-0.018	9.498	0.035	0.035	0.000	0.000	0.000	0.000
291	A	1117	LEU	0	-0.012	0.002	13.082	0.059	0.059	0.000	0.000	0.000	0.000
292	A	1118	GLU	-1	-0.922	-0.977	14.093	0.034	0.034	0.000	0.000	0.000	0.000
293	A	1119	ALA	0	-0.057	-0.022	14.163	0.017	0.017	0.000	0.000	0.000	0.000
294	A	1120	ILE	0	-0.042	-0.023	10.000	0.032	0.032	0.000	0.000	0.000	0.000
295	A	1121	LEU	0	-0.002	0.007	14.385	0.016	0.016	0.000	0.000	0.000	0.000
296	A	1122	GLY	0	-0.002	0.007	17.697	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	1123	LYS	1	0.784	0.890	18.834	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	1124	GLU	-1	-0.813	-0.901	19.003	0.178	0.178	0.000	0.000	0.000	0.000
299	A	1125	THR	0	-0.056	-0.054	21.993	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1126	GLU	-1	-0.899	-0.901	25.317	0.068	0.068	0.000	0.000	0.000	0.000
301	A	1127	VAL	0	-0.054	-0.031	26.938	0.011	0.011	0.000	0.000	0.000	0.000
302	A	1128	SER	0	0.000	-0.017	29.704	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	1129	SER	0	0.081	0.023	32.125	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1130	ASN	0	-0.013	-0.023	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1131	GLN	0	0.014	0.036	28.661	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1132	LEU	0	0.017	0.018	33.209	0.003	0.003	0.000	0.000	0.000	0.000
307	A	1133	HIS	0	0.101	0.031	34.724	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1134	SER	0	0.012	0.012	33.582	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1135	TYR	0	-0.014	-0.008	27.158	0.005	0.005	0.000	0.000	0.000	0.000
310	A	1136	VAL	0	0.020	0.006	32.142	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1137	ASN	0	0.017	0.006	34.616	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	1138	SER	0	-0.011	0.001	30.924	0.002	0.002	0.000	0.000	0.000	0.000
313	A	1139	ILE	0	-0.080	-0.038	29.158	0.003	0.003	0.000	0.000	0.000	0.000
314	A	1140	LEU	0	0.032	0.014	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	1141	ILE	0	0.006	0.021	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	1142	PRO	0	-0.008	-0.012	32.446	0.005	0.005	0.000	0.000	0.000	0.000
317	A	1143	GLY	0	0.004	0.001	31.412	0.003	0.003	0.000	0.000	0.000	0.000
318	A	1144	VAL	0	0.023	-0.010	32.003	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1145	GLY	0	0.021	0.022	32.848	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	1146	GLY	0	-0.008	0.014	28.984	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1147	LYS	1	0.850	0.906	28.704	-0.038	-0.038	0.000	0.000	0.000	0.000
322	A	1148	THR	0	0.011	0.000	29.854	0.008	0.008	0.000	0.000	0.000	0.000
323	A	1149	ARG	1	0.906	0.927	25.308	-0.112	-0.112	0.000	0.000	0.000	0.000
324	A	1150	LEU	0	0.034	0.031	28.477	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1151	GLU	-1	-0.710	-0.830	31.079	0.039	0.039	0.000	0.000	0.000	0.000
326	A	1152	LYS	1	0.806	0.896	25.486	-0.082	-0.082	0.000	0.000	0.000	0.000
327	A	1153	GLN	0	0.007	0.033	26.454	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	1154	PHE	0	0.096	0.052	27.617	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	1155	LYS	1	0.944	0.994	27.028	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	1156	LEU	0	-0.030	-0.024	22.671	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	1157	VAL	0	-0.030	-0.009	26.526	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	1158	THR	0	-0.011	-0.013	29.412	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	1159	GLN	0	-0.046	-0.009	23.470	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1160	CYS	0	-0.010	0.017	28.955	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	1168	PHE	0	0.043	0.019	34.739	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1169	SER	0	-0.045	-0.036	36.120	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1170	ALA	0	0.097	0.037	37.886	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1171	GLN	0	0.021	-0.001	38.723	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1172	LYS	1	0.892	0.988	39.166	0.028	0.028	0.000	0.000	0.000	0.000
340	A	1173	GLH	0	-0.100	-0.051	42.162	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1174	CYS	0	0.010	0.021	44.825	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1175	ASN	0	0.063	-0.011	45.026	0.002	0.002	0.000	0.000	0.000	0.000
343	A	1176	LYS	1	0.952	0.979	47.103	0.012	0.012	0.000	0.000	0.000	0.000
344	A	1177	GLU	-1	-0.947	-0.979	48.149	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	1178	LYS	1	0.845	0.922	48.896	0.014	0.014	0.000	0.000	0.000	0.000
346	A	1179	ASN	0	-0.029	0.007	44.565	0.001	0.001	0.000	0.000	0.000	0.000
347	A	1180	ARG	1	0.830	0.906	48.210	0.002	0.002	0.000	0.000	0.000	0.000
348	A	1181	ASN	0	0.048	0.022	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1182	SER	0	-0.015	-0.011	43.686	0.001	0.001	0.000	0.000	0.000	0.000
350	A	1183	SER	0	-0.025	-0.013	41.025	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	1184	VAL	0	-0.056	-0.014	39.893	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1185	VAL	0	-0.029	-0.010	39.305	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	1186	PRO	0	-0.009	0.016	38.359	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1187	SER	0	0.011	-0.011	33.318	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	1188	GLU	-1	-0.781	-0.904	34.114	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	1189	ARG	1	0.784	0.879	29.090	0.041	0.041	0.000	0.000	0.000	0.000
357	A	1190	ALA	0	0.008	0.008	33.795	0.001	0.001	0.000	0.000	0.000	0.000
358	A	1191	ARG	1	0.776	0.882	35.841	0.025	0.025	0.000	0.000	0.000	0.000
359	A	1192	VAL	0	0.025	0.014	39.172	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1193	GLY	0	-0.040	-0.008	42.142	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1194	LEU	0	-0.044	-0.012	43.950	0.001	0.001	0.000	0.000	0.000	0.000
362	A	1195	ALA	0	0.008	0.003	47.587	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	1196	PRO	0	-0.021	-0.002	48.365	0.001	0.001	0.000	0.000	0.000	0.000
364	A	1204	ASP	-1	-0.822	-0.913	44.102	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	1205	TYR	0	-0.042	-0.026	42.541	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1206	ILE	0	0.091	0.037	45.470	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1207	ASN	0	-0.027	0.003	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	1208	ALA	0	0.011	0.010	43.435	0.002	0.002	0.000	0.000	0.000	0.000
369	A	1209	SER	0	0.001	0.003	38.025	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	1210	TYR	0	-0.045	-0.034	37.097	0.002	0.002	0.000	0.000	0.000	0.000
371	A	1211	ILE	0	-0.023	-0.024	36.115	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1212	MET	0	-0.065	-0.030	30.351	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1213	GLY	0	0.078	0.041	35.415	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1214	TYR	0	-0.090	-0.064	33.190	0.001	0.001	0.000	0.000	0.000	0.000
375	A	1215	TYR	0	-0.052	-0.052	34.856	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1216	ARG	1	0.914	0.959	36.496	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	1217	SER	0	0.003	-0.015	33.324	0.002	0.002	0.000	0.000	0.000	0.000
378	A	1218	ASN	0	-0.012	-0.030	35.303	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1219	GLU	-1	-0.852	-0.915	38.215	0.014	0.014	0.000	0.000	0.000	0.000
380	A	1220	PHE	0	0.047	0.012	39.068	0.000	0.000	0.000	0.000	0.000	0.000
381	A	1221	ILE	0	0.020	0.002	40.445	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	1222	ILE	0	-0.023	0.021	39.600	0.001	0.001	0.000	0.000	0.000	0.000
383	A	1223	THR	0	-0.028	-0.049	42.777	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	1224	GLN	0	-0.008	0.009	45.407	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1225	HIS	0	0.016	-0.009	47.912	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1226	PRO	0	-0.011	0.013	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1227	LEU	0	0.014	0.004	52.326	0.001	0.001	0.000	0.000	0.000	0.000
388	A	1228	PRO	0	0.067	0.022	55.215	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1229	HIS	0	-0.014	-0.004	54.342	0.001	0.001	0.000	0.000	0.000	0.000
390	A	1230	THR	0	-0.080	-0.053	51.013	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1231	THR	0	0.002	0.008	53.559	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1232	LYS	1	0.927	0.950	55.867	0.010	0.010	0.000	0.000	0.000	0.000
393	A	1233	ASP	-1	-0.812	-0.901	51.082	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	1234	PHE	0	0.000	-0.014	50.182	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1235	TRP	0	0.033	-0.005	51.638	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1236	ARG	1	0.897	0.941	51.320	0.012	0.012	0.000	0.000	0.000	0.000
397	A	1237	MET	0	0.001	0.039	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1238	ILE	0	-0.042	-0.017	48.899	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1239	TRP	0	0.036	0.018	50.673	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1240	ASP	-1	-0.851	-0.924	48.203	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	1241	HIS	0	-0.071	-0.037	43.720	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	1242	ASN	0	0.015	0.010	47.221	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1243	ALA	0	-0.004	0.009	47.996	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1244	GLN	0	0.076	0.034	49.362	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1245	ILE	0	-0.002	0.022	48.859	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1246	ILE	0	-0.034	-0.013	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1247	VAL	0	0.014	0.009	48.338	0.001	0.001	0.000	0.000	0.000	0.000
408	A	1248	MET	0	-0.019	0.000	49.880	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1249	LEU	0	-0.031	-0.030	47.135	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1250	PRO	0	0.004	0.008	51.271	0.000	0.000	0.000	0.000	0.000	0.000
411	A	1260	PHE	0	0.017	0.011	57.305	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1261	VAL	0	-0.008	-0.004	58.622	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1262	TYR	0	-0.009	-0.028	53.584	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	1263	TRP	0	0.036	0.003	57.415	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	1264	PRO	0	0.005	0.015	60.387	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1265	SER	0	-0.030	-0.040	63.788	0.000	0.000	0.000	0.000	0.000	0.000
417	A	1266	ARG	1	0.882	0.919	66.982	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	1267	GLU	-1	-0.923	-0.931	69.456	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1268	GLU	-1	-0.953	-0.969	69.024	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	1269	SER	0	0.008	-0.005	65.881	0.000	0.000	0.000	0.000	0.000	0.000
421	A	1270	MET	0	-0.055	-0.024	60.489	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1271	ASN	0	0.013	0.008	63.025	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1272	CYS	0	-0.098	-0.034	58.159	0.000	0.000	0.000	0.000	0.000	0.000
424	A	1273	GLU	-1	-0.844	-0.919	59.230	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	1274	ALA	0	0.012	0.019	57.063	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1275	PHE	0	-0.003	0.003	55.366	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1276	THR	0	0.046	0.017	60.076	0.000	0.000	0.000	0.000	0.000	0.000
428	A	1277	VAL	0	-0.043	-0.009	58.694	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1278	THR	0	0.048	0.033	61.402	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1279	LEU	0	-0.034	-0.004	62.957	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1280	ILE	0	0.024	-0.002	62.368	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1281	SER	0	-0.069	-0.022	63.764	0.000	0.000	0.000	0.000	0.000	0.000
433	A	1282	LYS	1	0.949	0.985	63.642	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	1283	ASP	-1	-0.850	-0.908	62.583	0.007	0.007	0.000	0.000	0.000	0.000
435	A	1284	ARG	1	0.829	0.901	61.478	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	1285	LEU	0	0.044	0.033	56.643	0.000	0.000	0.000	0.000	0.000	0.000
437	A	1286	CYS	0	-0.028	-0.023	60.203	0.000	0.000	0.000	0.000	0.000	0.000
438	A	1287	LEU	0	-0.016	-0.004	54.818	0.000	0.000	0.000	0.000	0.000	0.000
439	A	1288	SER	0	-0.034	-0.050	55.436	0.000	0.000	0.000	0.000	0.000	0.000
440	A	1289	ASN	0	-0.090	-0.048	57.000	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1290	GLU	-1	-0.894	-0.942	59.961	0.010	0.010	0.000	0.000	0.000	0.000
442	A	1291	GLU	-1	-0.875	-0.913	56.554	0.012	0.012	0.000	0.000	0.000	0.000
443	A	1292	GLN	0	-0.002	-0.027	59.826	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1293	ILE	0	-0.015	0.003	54.367	0.000	0.000	0.000	0.000	0.000	0.000
445	A	1294	ILE	0	-0.037	-0.022	58.109	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1295	ILE	0	0.016	0.011	57.076	0.000	0.000	0.000	0.000	0.000	0.000
447	A	1296	HIS	0	-0.005	-0.004	59.088	0.000	0.000	0.000	0.000	0.000	0.000
448	A	1297	ASP	-1	-0.769	-0.843	59.012	0.004	0.004	0.000	0.000	0.000	0.000
449	A	1298	PHE	0	0.012	-0.027	58.078	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1299	ILE	0	0.012	0.011	59.394	0.000	0.000	0.000	0.000	0.000	0.000
451	A	1300	LEU	0	-0.030	-0.027	55.380	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1301	GLU	-1	-0.847	-0.922	59.187	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	1302	ALA	0	0.024	0.006	58.901	0.000	0.000	0.000	0.000	0.000	0.000
454	A	1303	THR	0	-0.031	-0.027	60.550	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1304	GLN	0	-0.135	-0.080	61.242	0.000	0.000	0.000	0.000	0.000	0.000
456	A	1305	ASP	-1	-0.898	-0.964	58.826	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	1306	ASP	-1	-0.941	-0.964	61.532	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	1307	TYR	0	-0.056	-0.011	52.815	0.001	0.001	0.000	0.000	0.000	0.000
459	A	1308	VAL	0	0.010	-0.008	59.068	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1309	LEU	0	-0.053	-0.007	52.590	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1310	GLU	-1	-0.933	-0.959	56.530	0.002	0.002	0.000	0.000	0.000	0.000
462	A	1311	VAL	0	-0.033	-0.024	53.343	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1312	ARG	1	0.743	0.836	54.680	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	1313	HIS	0	-0.039	-0.024	54.075	0.001	0.001	0.000	0.000	0.000	0.000
465	A	1314	PHE	0	0.041	0.004	53.033	0.001	0.001	0.000	0.000	0.000	0.000
466	A	1315	GLN	0	-0.019	-0.020	54.105	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1316	CYS	0	-0.029	-0.004	52.631	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1317	PRO	0	0.043	0.025	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1318	LYS	1	0.783	0.881	53.370	-0.013	-0.013	0.000	0.000	0.000	0.000
470	A	1319	TRP	0	-0.026	-0.014	44.310	0.001	0.001	0.000	0.000	0.000	0.000
471	A	1320	PRO	0	-0.034	-0.031	45.970	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	1321	ASN	0	0.055	0.013	49.172	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	1322	PRO	0	-0.057	-0.019	50.733	0.001	0.001	0.000	0.000	0.000	0.000
474	A	1323	ASP	-1	-0.923	-0.953	51.747	0.016	0.016	0.000	0.000	0.000	0.000
475	A	1324	ALA	0	0.031	0.032	53.144	0.000	0.000	0.000	0.000	0.000	0.000
476	A	1325	PRO	0	0.000	-0.006	51.248	0.001	0.001	0.000	0.000	0.000	0.000
477	A	1326	ILE	0	0.046	0.024	43.799	0.000	0.000	0.000	0.000	0.000	0.000
478	A	1327	SER	0	0.038	0.023	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	1328	SER	0	0.031	0.007	47.657	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1329	THR	0	-0.050	-0.034	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	1330	PHE	0	-0.003	-0.026	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	1331	GLU	-1	-0.807	-0.850	47.110	0.016	0.016	0.000	0.000	0.000	0.000
483	A	1332	LEU	0	0.059	0.016	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	1333	ILE	0	-0.027	-0.011	43.458	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	1334	ASN	0	-0.001	-0.019	46.610	0.000	0.000	0.000	0.000	0.000	0.000
486	A	1335	VAL	0	0.043	0.034	48.575	0.000	0.000	0.000	0.000	0.000	0.000
487	A	1336	ILE	0	-0.012	-0.002	47.011	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	1337	LYS	1	0.862	0.922	43.177	-0.023	-0.023	0.000	0.000	0.000	0.000
489	A	1338	GLU	-1	-0.917	-0.956	47.198	0.016	0.016	0.000	0.000	0.000	0.000
490	A	1339	GLU	-1	-0.790	-0.880	50.389	0.007	0.007	0.000	0.000	0.000	0.000
491	A	1340	ALA	0	-0.006	-0.013	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	1341	LEU	0	-0.071	-0.020	46.372	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	1342	THR	0	-0.098	-0.045	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	1343	ARG	1	0.835	0.919	50.216	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	1344	ASP	-1	-0.863	-0.929	46.785	0.003	0.003	0.000	0.000	0.000	0.000
496	A	1345	GLY	0	-0.031	-0.007	45.882	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1346	PRO	0	-0.071	-0.036	43.035	0.001	0.001	0.000	0.000	0.000	0.000
498	A	1347	THR	0	-0.009	0.008	44.287	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1348	ILE	0	-0.017	-0.020	44.739	0.000	0.000	0.000	0.000	0.000	0.000
500	A	1349	VAL	0	0.002	0.000	44.457	0.001	0.001	0.000	0.000	0.000	0.000
501	A	1350	HIS	0	0.005	0.027	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	1351	ASP	-1	-0.705	-0.843	45.944	0.005	0.005	0.000	0.000	0.000	0.000
503	A	1352	GLU	-1	-0.791	-0.871	49.005	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	1353	TYR	0	-0.052	-0.062	45.734	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	1354	GLY	0	0.038	0.027	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	1355	ALA	0	0.000	-0.016	42.047	0.000	0.000	0.000	0.000	0.000	0.000
507	A	1356	VAL	0	0.057	0.023	41.179	0.001	0.001	0.000	0.000	0.000	0.000
508	A	1357	SER	0	0.008	0.006	42.554	0.002	0.002	0.000	0.000	0.000	0.000
509	A	1358	ALA	0	0.059	0.014	43.742	0.001	0.001	0.000	0.000	0.000	0.000
510	A	1359	GLY	0	0.046	0.010	39.976	0.001	0.001	0.000	0.000	0.000	0.000
511	A	1360	MET	0	-0.034	-0.002	39.710	0.003	0.003	0.000	0.000	0.000	0.000
512	A	1361	LEU	0	0.041	0.027	41.430	0.002	0.002	0.000	0.000	0.000	0.000
513	A	1362	CYS	0	-0.011	0.022	39.226	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1363	ALA	0	-0.006	-0.016	36.751	0.002	0.002	0.000	0.000	0.000	0.000
515	A	1364	LEU	0	-0.011	-0.016	37.559	0.003	0.003	0.000	0.000	0.000	0.000
516	A	1365	THR	0	0.007	-0.006	40.111	0.002	0.002	0.000	0.000	0.000	0.000
517	A	1366	THR	0	0.000	-0.003	34.505	0.001	0.001	0.000	0.000	0.000	0.000
518	A	1367	LEU	0	-0.048	-0.033	33.130	0.003	0.003	0.000	0.000	0.000	0.000
519	A	1368	SER	0	0.008	0.008	36.508	0.003	0.003	0.000	0.000	0.000	0.000
520	A	1369	GLN	0	0.065	0.024	38.267	0.001	0.001	0.000	0.000	0.000	0.000
521	A	1370	GLN	0	0.007	0.005	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	1371	LEU	0	-0.035	-0.011	35.595	0.004	0.004	0.000	0.000	0.000	0.000
523	A	1372	GLU	-1	-0.901	-0.942	37.093	0.030	0.030	0.000	0.000	0.000	0.000
524	A	1373	ASN	0	-0.023	0.005	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	1374	GLU	-1	-0.827	-0.891	31.308	0.051	0.051	0.000	0.000	0.000	0.000
526	A	1375	ASN	0	0.004	0.020	33.931	0.003	0.003	0.000	0.000	0.000	0.000
527	A	1376	ALA	0	-0.015	-0.019	30.736	0.006	0.006	0.000	0.000	0.000	0.000
528	A	1377	VAL	0	0.019	0.013	31.908	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	1378	ASP	-1	-0.762	-0.860	26.642	0.071	0.071	0.000	0.000	0.000	0.000
530	A	1379	VAL	0	0.041	0.017	29.969	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	1380	PHE	0	-0.019	-0.005	23.837	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	1381	GLN	0	-0.008	-0.013	25.433	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	1382	VAL	0	0.023	0.018	28.077	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	1383	ALA	0	0.016	0.006	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	1384	LYS	1	0.884	0.931	24.161	-0.015	-0.015	0.000	0.000	0.000	0.000
536	A	1385	MET	0	-0.031	-0.016	27.994	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	1386	ILE	0	0.005	0.011	30.459	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	1387	ASN	0	0.017	-0.008	32.305	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	1388	LEU	0	-0.083	-0.035	26.431	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	1389	MET	0	-0.068	-0.024	30.937	-0.005	-0.005	0.000	0.000	0.000	0.000
541	A	1390	ARG	1	0.847	0.900	33.771	0.002	0.002	0.000	0.000	0.000	0.000
542	A	1391	PRO	0	-0.012	0.000	33.677	0.003	0.003	0.000	0.000	0.000	0.000
543	A	1392	GLY	0	0.024	0.016	35.812	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	1393	VAL	0	-0.021	0.011	37.288	0.001	0.001	0.000	0.000	0.000	0.000
545	A	1394	PHE	0	-0.047	-0.023	35.068	0.002	0.002	0.000	0.000	0.000	0.000
546	A	1395	THR	0	0.006	-0.011	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	1396	ASP	-1	-0.845	-0.917	37.667	0.012	0.012	0.000	0.000	0.000	0.000
548	A	1397	ILE	0	-0.019	-0.012	34.142	0.001	0.001	0.000	0.000	0.000	0.000
549	A	1398	GLU	-1	-0.828	-0.929	37.152	0.032	0.032	0.000	0.000	0.000	0.000
550	A	1399	GLN	0	0.010	0.002	39.031	0.001	0.001	0.000	0.000	0.000	0.000
551	A	1400	TYR	0	0.012	-0.017	29.951	0.001	0.001	0.000	0.000	0.000	0.000
552	A	1401	GLN	0	-0.034	-0.029	36.393	0.005	0.005	0.000	0.000	0.000	0.000
553	A	1402	PHE	0	0.051	0.021	37.704	0.003	0.003	0.000	0.000	0.000	0.000
554	A	1403	ILE	0	0.034	0.026	35.925	0.001	0.001	0.000	0.000	0.000	0.000
555	A	1404	TYR	0	-0.045	-0.043	30.155	0.004	0.004	0.000	0.000	0.000	0.000
556	A	1405	LYS	1	0.903	0.952	36.982	-0.041	-0.041	0.000	0.000	0.000	0.000
557	A	1406	ALA	0	0.040	0.030	40.558	0.000	0.000	0.000	0.000	0.000	0.000
558	A	1407	MET	0	0.012	0.021	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	1408	LEU	0	-0.034	-0.028	37.354	0.002	0.002	0.000	0.000	0.000	0.000
560	A	1409	SER	0	-0.097	-0.052	40.116	0.000	0.000	0.000	0.000	0.000	0.000
561	A	1410	LEU	0	0.026	0.014	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	1411	VAL	0	-0.072	-0.020	38.578	0.001	0.001	0.000	0.000	0.000	0.000
563	A	1412	SER	0	-0.044	-0.007	41.370	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)