*HEADER    LIGASE                                  11-MAY-01   1IMO              
*TITLE     NMR STRUCTURE OF HUMAN DNA LIGASE IIIALPHA BRCT DOMAIN                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DNA LIGASE III;                                            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: BRCT DOMAIN;                                               
*COMPND   5 SYNONYM: POLYDEOXYRIBONUCLEOTIDE SYNTHASE [ATP];                     
*COMPND   6 EC: 6.5.1.1;                                                         
*COMPND   7 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   7 EXPRESSION_SYSTEM_PLASMID: BL21(DE3)                                 
*KEYWDS    PARALLEL BETA SHEET                                                   
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.COSMAN, V.V.KRISHNAN, K.H.THORNTON, M.P.THELAN                      
*REVDAT   1   25-MAY-01 1IMO    0                                                

 854 VAL  HA   HN    9.0  2.1 # from cthmqc
 855 ARG  HA   HN    9.6  2.1 
 856 LEU  HA   HN    6.8  2.1 
 857 TYR  HA   HN    6.0  2.1 
 857 TYR  HA   HN    7.9  2.1 # from cthmqc
 858 LEU  HA   HN    8.7  2.1 
# ** ALFA 1
 866 SER  HA   HN    4.1  2.1 
 868 LEU  HA   HN    4.2  2.1 
 872 PHE  HA   HN    4.1  2.1 
# ** BETA  2
 878 ASP-  HA   HN   10.1  2.1 
 879 LEU  HA   HN    7.5  2.1 # from cthmqc
 880 VAL  HA   HN    7.1  2.1 
 881 GLN  HA   HN    8.0  2.1 
# ** BETA  3
 891 VAL  HA   HN    8.9  2.1 
 892 LEU  HA   HN    9.8  2.1 # from cthmqc
# ** BETA  4
 902 GLN  HA   HN    7.8  2.1 # from cthmqc
 903 GLN  HA   HN    8.4  2.1 # from cthmqc
 904 VAL  HA   HN    9.7  2.1 
 905 SER  HA   HN    8.6  2.1 
# ** ALFA 3
 907 GLU-  HA   HN    4.8  2.1 
 908 TRP  HA   HN    6.1  2.1 
 909 ILE  HA   HN    4.4  2.1 
 910 TRP  HA   HN    3.9  2.1 
 911 ALA  HA   HN    4.8  2.1 
 912 CYS  HA   HN    5.1  2.1 
 913 ILE  HA   HN    3.4  2.1 
 914 ARG  HA   HN    4.1  2.1 
# ** BETA  3
 891 VAL  HA   HN l3xb.lol000644 005670 000000 00000004406 07276606122 012442 0ustar00krishsys000000 000000 # beta2 - beta1
858 LEU  
         HN    880 VAL  O       1.80 
          N    880 VAL  O       2.70 
880 VAL  
         HN    856 LEU  O       1.80 
          N    856 LEU  O       2.70 
856 LEU  
         HN    878 ASP- O       1.80 
          N    878 ASP- O       2.70 
878 ASP- 
         HN    854 VAL  O       1.80 
          N    854 VAL  O       2.70 
# beta 3 to beta 1
892 LEU  
         HN    857 TYR  O       1.80 
          N    857 TYR  O       2.70 
857 TYR  
         HN    890 HIS  O       1.80 
          N    890 HIS  O       2.70 
890 HIS  
         HN    855 ARG  O       1.80 
          N    855 ARG  O       2.70 
855 ARG  
         HN    888 ALA  O       1.80 
          N    888 ALA  O       2.70 
# beta 4 to beta 3
904 VAL  
         HN    891 VAL  O       1.80 
          N    891 VAL  O       2.70 
891 VAL  
         HN    902 GLN  O       1.80 
          N    902 GLN  O       2.70 
902 GLN  
         HN    889 THR  O       1.80 
          N    889 THR  O       2.70 
# helix 1
867 ARG  
         HN    863 PRO  O       1.80 
          N    863 PRO  O       2.70 
868 LEU  
         HN    864 ASP- O       1.80 
          N    864 ASP- O       2.70 
869 ARG  
         HN    865 PHE  O       1.80 
          N    865 PHE  O       2.70 
870 ARG  
         HN    866 SER  O       1.80 
          N    866 SER  O       2.70 
871 TYR  
         HN    867 ARG  O       1.80 
          N    867 ARG  O       2.70 
872 PHE  
         HN    868 LEU  O       1.80 
          N    868 LEU  O       2.70 
873 VAL  
         HN    869 ARG  O       1.80 
          N    869 ARG  O       2.70 
874 ALA  
         HN    870 ARG  O       1.80 
          N    870 ARG  O       2.70 
# helix 2
908 TRP  
         HN    904 VAL  O       1.80 
          N    904 VAL  O       2.70 
909 ILE  
         HN    905 SER  O       1.80 
          N    905 SER  O       2.70 
910 TRP  
         HN    906 PRO  O       1.80 
          N    906 PRO  O       2.70 
911 ALA  
         HN    907 GLU- O       1.80 
          N    907 GLU- O       2.70 
912 CYS  
         HN    908 TRP  O       1.80 
          N    908 TRP  O       2.70 
913 ILE  
         HN    909 ILE  O       1.80 
          N    909 ILE  O       2.70 
914 ARG  
         HN    910 TRP  O       1.80 
          N    910 TRP  O       2.70 
ILE  
         HN    905 SER  O       1.80 
          N    905 SER  O       2.70 
910 TRP  
         HN    906 PRO  O       1.80 
          N    906 PRO  O       2.70 
911 ALA  
         HN    907 GLU- O       1.80 
          N    907 GLU- O       2.l3xb.upl000644 005670 000000 00000110777 07276606133 012467 0ustar00krishsys000000 000000 #  252 intra residue
#  228 sequential
#  144 medium range
#  355 long range
#    0 intermolecular
# intra residue
837 ALA  HN    837 ALA  QB      4.00 
838 ASP- HN    838 ASP- QB      3.50 
839 GLU- HA    839 GLU- QG      3.30 
839 GLU- HN    839 GLU- QB      3.50 
839 GLU- HN    839 GLU- QG      3.50 
840 THR  HA    840 THR  QG2     3.20 
840 THR  HN    840 THR  QG2     4.00 
841 LEU  HA    841 LEU  QQD     3.80 
841 LEU  HG    841 LEU  HA      3.30 
841 LEU  HN    841 LEU  QB      2.90 
841 LEU  QQD   841 LEU  QB      3.20 
842 CYS  HN    842 CYS  QB      3.50 
843 GLN  HN    843 GLN  QB      3.50 
843 GLN  HN    843 GLN  QG      5.00 
843 GLN  QE2   843 GLN  QG      3.30 
843 GLN  QG    843 GLN  HA      2.70 
844 THR  HA    844 THR  QG2     3.20 
844 THR  HN    844 THR  HB      5.00 
844 THR  HN    844 THR  QG2     5.50 
845 LYS+ HA    845 LYS+ QD      3.30 
845 LYS+ HA    845 LYS+ QG      3.30 
845 LYS+ HN    845 LYS+ QB      3.50 
845 LYS+ HN    845 LYS+ QG      5.00 
845 LYS+ QE    845 LYS+ QG      2.70 
846 VAL  HN    846 VAL  HB      3.50 
846 VAL  QQG   846 VAL  HA      3.20 
847 LEU  HA    847 LEU  QQD     3.20 
847 LEU  QQD   847 LEU  QB      3.80 
848 LEU  HA    848 LEU  HG      3.30 
848 LEU  HA    848 LEU  QQD     3.20 
848 LEU  HN    848 LEU  HG      3.50 
848 LEU  HN    848 LEU  QB      3.50 
848 LEU  HN    848 LEU  QQD     5.50 
848 LEU  QQD   848 LEU  QB      3.20 
849 ASP- HN    849 ASP- QB      2.90 
850 ILE  HA    850 ILE  QD1     3.80 
850 ILE  HA    850 ILE  QG1     5.00 
850 ILE  HA    850 ILE  QG2     3.80 
850 ILE  HN    850 ILE  HB      5.00 
850 ILE  HN    850 ILE  QG1     5.00 
850 ILE  QD1   850 ILE  HB      3.80 
850 ILE  QG2   850 ILE  HN      5.50 
851 PHE  CG    851 PHE  HA      3.30 
851 PHE  CG    851 PHE  HN      3.50 
851 PHE  HN    851 PHE  QB      5.00 
852 THR  HA    852 THR  QG2     3.20 
852 THR  HN    852 THR  HB      2.90 
852 THR  HN    852 THR  QG2     5.50 
854 VAL  HA    854 VAL  QQG     3.80 
854 VAL  HN    854 VAL  HB      2.90 
854 VAL  HN    854 VAL  QQG     3.40 
855 ARG  HA    855 ARG  QG      5.00 
855 ARG  HE    855 ARG  QB      5.00 
855 ARG  HN    855 ARG  QB      5.00 
855 ARG  HN    855 ARG  QG      3.50 
855 ARG  QB    855 ARG  QD      5.00 
855 ARG  QD    855 ARG  HA      5.00 
856 LEU  HA    856 LEU  QQD     3.80 
856 LEU  HN    856 LEU  QB      3.50 
856 LEU  QQD   856 LEU  HN      5.50 
856 LEU  QQD   856 LEU  QB      3.80 
857 TYR  CG    857 TYR  HA      3.30 
857 TYR  CG    857 TYR  QB      3.30 
857 TYR  HN    857 TYR  CG      5.00 
857 TYR  HN    857 TYR  QB      3.50 
858 LEU  HA    858 LEU  HG      5.00 
858 LEU  HA    858 LEU  QQD     3.80 
858 LEU  HN    858 LEU  HG      5.00 
858 LEU  HN    858 LEU  QB      2.90 
858 LEU  HN    858 LEU  QQD     5.50 
858 LEU  QB    858 LEU  QQD     3.80 
861 SER  HN    861 SER  QB      3.50 
862 THR  HA    862 THR  QG2     3.80 
862 THR  HN    862 THR  HB      2.90 
862 THR  HN    862 THR  QG2     4.00 
864 ASP- HN    864 ASP- QB      3.50 
865 PHE  CG    865 PHE  HA      2.70 
865 PHE  CG    865 PHE  QB      2.70 
865 PHE  HN    865 PHE  CG      3.50 
865 PHE  HN    865 PHE  QB      2.90 
866 SER  HN    866 SER  QB      2.90 
867 ARG  HA    867 ARG  QG      5.00 
867 ARG  HE    867 ARG  QG      5.00 
867 ARG  HN    867 ARG  QB      2.90 
867 ARG  HN    867 ARG  QG      3.50 
867 ARG  QB    867 ARG  QD      3.30 
868 LEU  HA    868 LEU  HG      5.00 
868 LEU  HA    868 LEU  QQD     3.80 
868 LEU  HN    868 LEU  HG      2.90 
868 LEU  HN    868 LEU  QB      2.90 
868 LEU  HN    868 LEU  QQD     4.00 
868 LEU  QQD   868 LEU  QB      3.80 
869 ARG  HA    869 ARG  QD      5.00 
869 ARG  HA    869 ARG  QG      5.00 
869 ARG  HN    869 ARG  QB      2.90 
869 ARG  HN    869 ARG  QG      5.00 
869 ARG  QD    869 ARG  QB      3.30 
871 TYR  CG    871 TYR  HN      3.50 
871 TYR  CG    871 TYR  QB      3.30 
871 TYR  HA    871 TYR  CG      3.30 
871 TYR  HN    871 TYR  QB      3.50 
872 PHE  HN    872 PHE  QB      2.90 
873 VAL  HA    873 VAL  QQG     3.80 
873 VAL  HN    873 VAL  HB      2.90 
873 VAL  HN    873 VAL  QQG     3.40 
874 ALA  QB    874 ALA  HN      4.00 
875 PHE  CG    875 PHE  QB      3.30 
875 PHE  HA    875 PHE  CG      3.30 
875 PHE  HN    875 PHE  CG      3.50 
875 PHE  HN    875 PHE  QB      3.50 
876 ASP- HN    876 ASP- QB      5.00 
878 ASP- HN    878 ASP- QB      3.50 
879 LEU  HA    879 LEU  QQD     3.20 
879 LEU  QQD   879 LEU  QB      3.20 
880 VAL  HA    880 VAL  QQG     3.20 
880 VAL  HN    880 VAL  HB      3.50 
880 VAL  HN    880 VAL  QQG     3.40 
881 GLN  HA    881 GLN  QG      2.70 
881 GLN  HN    881 GLN  QB      2.90 
881 GLN  HN    881 GLN  QG      2.90 
881 GLN  QE2   881 GLN  QB      5.00 
881 GLN  QE2   881 GLN  QG      3.30 
882 GLU- HA    882 GLU- QG      2.70 
882 GLU- HN    882 GLU- QB      2.90 
883 PHE  HA    883 PHE  CG      5.00 
883 PHE  HN    883 PHE  CG      3.50 
883 PHE  HN    883 PHE  QB      3.50 
883 PHE  QB    883 PHE  CG      3.30 
884 ASP- HN    884 ASP- QB      3.50 
885 MET  HA    885 MET  QE      5.50 
885 MET  HA    885 MET  QG      3.30 
885 MET  HN    885 MET  QB      5.00 
885 MET  HN    885 MET  QG      2.90 
885 MET  QB    885 MET  QE      3.80 
885 MET  QE    885 MET  QG      3.80 
886 THR  HA    886 THR  QG2     3.20 
886 THR  HN    886 THR  HB      3.50 
886 THR  HN    886 THR  QG2     3.40 
887 SER  HN    887 SER  QB      3.50 
888 ALA  HN    888 ALA  QB      3.40 
889 THR  HA    889 THR  QG2     3.20 
890 HIS  HA    890 HIS  HD2     5.00 
890 HIS  HD2   890 HIS  QB      3.30 
890 HIS  HN    890 HIS  QB      3.50 
891 VAL  HA    891 VAL  QQG     3.80 
891 VAL  HN    891 VAL  QQG     3.40 
892 LEU  HA    892 LEU  HG      3.30 
892 LEU  HA    892 LEU  QQD     5.50 
892 LEU  HN    892 LEU  QB      3.50 
892 LEU  HN    892 LEU  QQD     5.50 
892 LEU  QQD   892 LEU  QB      3.20 
894 SER  HN    894 SER  QB      3.50 
895 ARG  HA    895 ARG  QD      5.00 
895 ARG  HA    895 ARG  QG      3.30 
895 ARG  HE    895 ARG  QB      5.00 
895 ARG  HE    895 ARG  QG      3.30 
895 ARG  HN    895 ARG  QB      2.90 
895 ARG  HN    895 ARG  QG      3.50 
895 ARG  QB    895 ARG  QD      3.30 
896 ASP- HN    896 ASP- QB      2.90 
897 LYS+ HA    897 LYS+ QE      5.00 
897 LYS+ HA    897 LYS+ QG      3.30 
897 LYS+ HN    897 LYS+ QB      2.90 
897 LYS+ HN    897 LYS+ QG      2.90 
897 LYS+ QD    897 LYS+ QB      2.70 
897 LYS+ QG    897 LYS+ QE      2.70 
898 ASN  HN    898 ASN  QB      5.00 
898 ASN  QD2   898 ASN  QB      3.30 
900 ALA  HN    900 ALA  QB      3.40 
901 ALA  HN    901 ALA  QB      3.40 
902 GLN  HA    902 GLN  QG      3.30 
902 GLN  HN    902 GLN  QB      2.90 
902 GLN  HN    902 GLN  QG      3.50 
902 GLN  QE2   902 GLN  QB      5.00 
902 GLN  QE2   902 GLN  QG      2.70 
903 GLN  HA    903 GLN  QG      3.30 
903 GLN  HN    903 GLN  QB      2.90 
903 GLN  HN    903 GLN  QG      5.00 
903 GLN  QE2   903 GLN  QB      5.00 
903 GLN  QE2   903 GLN  QG      3.30 
904 VAL  HA    904 VAL  QQG     3.80 
904 VAL  HN    904 VAL  QQG     3.40 
905 SER  HN    905 SER  QB      3.50 
907 GLU- HN    907 GLU- QB      2.90 
907 GLU- HN    907 GLU- QG      5.00 
907 GLU- QG    907 GLU- HA      3.30 
908 TRP  CG    908 TRP  QB      5.00 
908 TRP  HA    908 TRP  CG      3.30 
908 TRP  HE1   908 TRP  CG      2.70 
908 TRP  HE1   908 TRP  HZ2     2.70 
908 TRP  HE1   908 TRP  QB      5.00 
908 TRP  HE3   908 TRP  HA      5.00 
908 TRP  HE3   908 TRP  HH2     5.00 
908 TRP  HE3   908 TRP  QB      3.30 
908 TRP  HH2   908 TRP  HZ2     2.70 
908 TRP  HN    908 TRP  QB      3.50 
908 TRP  HZ3   908 TRP  HE3     2.70 
908 TRP  HZ3   908 TRP  HH2     2.70 
908 TRP  HZ3   908 TRP  HZ2     3.30 
909 ILE  HA    909 ILE  QG1     5.00 
909 ILE  HA    909 ILE  QG2     3.80 
909 ILE  HN    909 ILE  HB      2.90 
909 ILE  HN    909 ILE  QD1     4.00 
909 ILE  HN    909 ILE  QG1     3.50 
909 ILE  HN    909 ILE  QG2     4.00 
909 ILE  QD1   909 ILE  HA      3.80 
909 ILE  QD1   909 ILE  HB      3.80 
910 TRP  HE1   910 TRP  CG      2.70 
910 TRP  HE1   910 TRP  HZ2     2.70 
910 TRP  HE3   910 TRP  HA      3.30 
910 TRP  HE3   910 TRP  HZ3     2.70 
910 TRP  HH2   910 TRP  HZ2     2.70 
910 TRP  HN    910 TRP  QB      3.50 
910 TRP  HZ2   910 TRP  HZ3     5.00 
910 TRP  HZ3   910 TRP  HH2     2.70 
911 ALA  HN    911 ALA  QB      3.40 
912 CYS  HN    912 CYS  QB      3.50 
913 ILE  HA    913 ILE  QD1     5.50 
913 ILE  HA    913 ILE  QG2     3.80 
913 ILE  HN    913 ILE  HB      2.90 
913 ILE  HN    913 ILE  QD1     5.50 
913 ILE  HN    913 ILE  QG2     4.00 
913 ILE  QD1   913 ILE  HB      3.20 
914 ARG  HA    914 ARG  QD      5.00 
914 ARG  HA    914 ARG  QG      3.30 
914 ARG  HN    914 ARG  QB      2.90 
914 ARG  HN    914 ARG  QG      5.00 
914 ARG  QB    914 ARG  QD      3.30 
915 LYS+ HA    915 LYS+ QD      2.70 
915 LYS+ HA    915 LYS+ QE      5.00 
915 LYS+ HN    915 LYS+ QB      3.50 
915 LYS+ HN    915 LYS+ QG      3.50 
915 LYS+ QD    915 LYS+ QB      2.70 
915 LYS+ QG    915 LYS+ HA      5.00 
915 LYS+ QG    915 LYS+ QE      3.30 
916 ARG  HA    916 ARG  QG      3.30 
916 ARG  HN    916 ARG  QB      3.50 
916 ARG  HN    916 ARG  QG      3.50 
917 ARG  HA    917 ARG  QG      5.00 
917 ARG  HN    917 ARG  QB      3.50 
917 ARG  HN    917 ARG  QG      3.50 
917 ARG  QB    917 ARG  QD      3.30 
917 ARG  QD    917 ARG  HA      3.30 
918 LEU  HA    918 LEU  QQD     3.20 
918 LEU  HG    918 LEU  HA      5.00 
918 LEU  HN    918 LEU  QB      2.90 
918 LEU  HN    918 LEU  QQD     4.00 
918 LEU  QB    918 LEU  QQD     3.20 
919 VAL  HA    919 VAL  QQG     3.20 
919 VAL  HN    919 VAL  QQG     3.40 
920 ALA  HN    920 ALA  QB      3.40 
922 CYS  HN    922 CYS  QB      5.00 
# sequential
837 ALA  HN    836 SER  HA      5.00 
837 ALA  HN    838 ASP- HN      5.00 
838 ASP- HN    837 ALA  HA      5.00 
838 ASP- HN    837 ALA  QB      4.00 
838 ASP- HN    839 GLU- HN      5.00 
839 GLU- HN    838 ASP- HA      3.50 
839 GLU- HN    838 ASP- QB      5.00 
839 GLU- HN    840 THR  HN      3.50 
840 THR  HN    839 GLU- HA      5.00 
842 CYS  HN    841 LEU  HA      2.90 
842 CYS  HN    841 LEU  QB      5.00 
842 CYS  HN    841 LEU  QQD     5.50 
842 CYS  HN    843 GLN  HN      5.00 
844 THR  HN    843 GLN  HN      5.00 
845 LYS+ HN    844 THR  HA      3.50 
845 LYS+ HN    844 THR  QG2     5.50 
845 LYS+ HN    846 VAL  HN      5.00 
846 VAL  HN    845 LYS+ HA      3.50 
846 VAL  QQG   847 LEU  HG      5.50 
847 LEU  HN    846 VAL  QQG     5.50 
847 LEU  QQD   846 VAL  QQG     3.70 
847 LEU  QQD   848 LEU  HN      5.50 
848 LEU  HN    847 LEU  HA      3.50 
849 ASP- HN    848 LEU  HA      2.90 
849 ASP- HN    848 LEU  QB      3.50 
849 ASP- HN    848 LEU  QQD     4.00 
850 ILE  HN    849 ASP- HA      3.50 
850 ILE  QG2   851 PHE  CG      5.50 
850 ILE  QG2   851 PHE  CZ      5.50 
850 ILE  QG2   851 PHE  HN      5.50 
850 ILE  QG2   851 PHE  QB      5.50 
851 PHE  CZ    850 ILE  QD1     5.50 
851 PHE  HN    850 ILE  HA      5.00 
851 PHE  HN    850 ILE  HB      3.50 
851 PHE  HN    850 ILE  HN      2.90 
851 PHE  HZ    850 ILE  QG2     5.50 
851 PHE  HN    852 THR  HN      2.90 
852 THR  HN    851 PHE  HA      3.50 
853 GLY  HN    852 THR  HA      2.90 
853 GLY  HN    852 THR  QG2     4.00 
853 GLY  HN    854 VAL  HN      3.50 
854 VAL  HN    853 GLY  QA      3.50 
855 ARG  HN    854 VAL  HA      2.90 
855 ARG  HN    854 VAL  QQG     4.00 
856 LEU  HN    855 ARG  HA      2.90 
856 LEU  HN    855 ARG  QB      5.00 
856 LEU  QQD   857 TYR  HA      5.50 
857 TYR  HN    856 LEU  HA      2.90 
857 TYR  HN    856 LEU  QB      3.50 
857 TYR  HN    856 LEU  QQD     4.00 
858 LEU  HN    857 TYR  CG      3.50 
858 LEU  HN    857 TYR  HA      2.90 
858 LEU  HA    859 PRO  QD      3.30 
858 LEU  QQD   859 PRO  QD      3.80 
859 PRO  QD    858 LEU  QB      5.00 
859 PRO  HA    860 PRO  QD      2.70 
859 PRO  QB    860 PRO  QD      3.30 
861 SER  HN    860 PRO  HA      5.00 
861 SER  HN    860 PRO  QB      3.50 
861 SER  HN    860 PRO  QD      5.00 
861 SER  HN    860 PRO  QG      5.00 
861 SER  HN    862 THR  HN      3.50 
862 THR  HN    861 SER  HA      2.90 
862 THR  HN    861 SER  QB      3.50 
862 THR  HA    863 PRO  QD      3.30 
862 THR  HB    863 PRO  QD      5.00 
862 THR  QG2   863 PRO  QD      3.80 
864 ASP- HN    863 PRO  HA      2.90 
864 ASP- HN    863 PRO  QB      3.50 
864 ASP- HN    865 PHE  HN      3.50 
865 PHE  HN    864 ASP- HA      3.50 
865 PHE  HN    866 SER  HN      3.50 
866 SER  HN    865 PHE  CG      3.50 
866 SER  HN    865 PHE  QB      2.90 
866 SER  HN    867 ARG  HN      3.50 
867 ARG  HN    866 SER  QB      5.00 
868 LEU  HN    867 ARG  HA      5.00 
868 LEU  HN    867 ARG  QB      5.00 
868 LEU  HN    869 ARG  HN      3.50 
869 ARG  HN    868 LEU  HA      3.50 
869 ARG  HN    868 LEU  HG      5.00 
869 ARG  HN    868 LEU  QB      3.50 
869 ARG  HN    870 ARG  HN      3.50 
870 ARG  HN    869 ARG  HA      5.00 
870 ARG  HN    869 ARG  QB      3.50 
872 PHE  HN    871 TYR  HA      5.00 
873 VAL  HN    872 PHE  HA      5.00 
873 VAL  HN    872 PHE  QB      3.50 
873 VAL  QQG   872 PHE  CG      5.50 
873 VAL  HN    874 ALA  HN      3.50 
874 ALA  HA    873 VAL  QQG     3.20 
874 ALA  HN    873 VAL  HB      3.50 
874 ALA  HN    873 VAL  QQG     5.50 
874 ALA  HN    875 PHE  HN      3.50 
875 PHE  HN    874 ALA  HA      5.00 
875 PHE  HN    874 ALA  QB      3.40 
876 ASP- HN    875 PHE  HA      5.00 
876 ASP- HN    875 PHE  HN      3.50 
876 ASP- HN    875 PHE  QB      5.00 
876 ASP- HN    877 GLY  HN      3.50 
877 GLY  HN    876 ASP- HA      3.50 
878 ASP- HN    877 GLY  HN      3.50 
878 ASP- HN    877 GLY  QA      2.90 
880 VAL  HN    879 LEU  HA      2.90 
880 VAL  HN    879 LEU  QB      3.50 
880 VAL  QQG   879 LEU  HA      5.50 
881 GLN  HN    880 VAL  HA      2.90 
881 GLN  HN    880 VAL  HB      3.50 
881 GLN  HN    880 VAL  QQG     4.00 
882 GLU- HN    881 GLN  HA      2.90 
882 GLU- HN    881 GLN  QB      3.50 
882 GLU- HN    881 GLN  QG      5.00 
882 GLU- HN    883 PHE  HN      3.50 
883 PHE  HN    882 GLU- HA      3.50 
883 PHE  HN    882 GLU- QB      2.90 
884 ASP- HN    883 PHE  CG      5.00 
884 ASP- HN    883 PHE  HA      3.50 
884 ASP- QB    883 PHE  CG      5.00 
884 ASP- HN    885 MET  HN      3.50 
885 MET  HN    884 ASP- HA      3.50 
885 MET  HN    884 ASP- QB      5.00 
885 MET  HN    886 THR  HN      3.50 
885 MET  QB    886 THR  QG2     5.50 
886 THR  HN    885 MET  HA      5.00 
886 THR  HN    885 MET  QB      5.00 
886 THR  HN    885 MET  QE      5.50 
886 THR  HN    885 MET  QG      3.50 
886 THR  QG2   885 MET  QG      5.50 
887 SER  HN    886 THR  HB      3.50 
887 SER  HN    886 THR  HN      2.90 
887 SER  HN    886 THR  QG2     4.00 
887 SER  HN    888 ALA  HN      2.90 
888 ALA  HN    887 SER  HA      3.50 
888 ALA  HN    887 SER  QB      3.50 
889 THR  HN    888 ALA  HA      2.90 
889 THR  HN    890 HIS  HN      2.90 
890 HIS  HE1   889 THR  QG2     5.50 
890 HIS  HN    889 THR  QG2     3.40 
890 HIS  HA    891 VAL  QQG     5.50 
891 VAL  HN    890 HIS  HA      2.90 
891 VAL  HN    890 HIS  QB      3.50 
892 LEU  HN    891 VAL  HA      2.90 
893 GLY  HN    892 LEU  HA      2.90 
893 GLY  HN    892 LEU  HG      3.50 
893 GLY  HN    892 LEU  QB      5.00 
893 GLY  HN    892 LEU  QQD     4.00 
893 GLY  HN    894 SER  HN      3.50 
894 SER  HN    893 GLY  QA      2.90 
894 SER  HN    895 ARG  HN      5.00 
895 ARG  HN    894 SER  QB      5.00 
896 ASP- HN    895 ARG  HN      3.50 
896 ASP- HN    895 ARG  QB      3.50 
896 ASP- HN    895 ARG  QG      3.50 
896 ASP- HN    897 LYS+ HN      3.50 
897 LYS+ HN    896 ASP- HA      2.90 
897 LYS+ HN    896 ASP- QB      3.50 
897 LYS+ HN    898 ASN  HN      2.90 
898 ASN  HN    897 LYS+ HA      3.50 
898 ASN  HN    897 LYS+ QB      3.50 
898 ASN  HN    897 LYS+ QG      5.00 
898 ASN  HA    899 PRO  QD      2.70 
898 ASN  HN    899 PRO  QD      3.50 
899 PRO  QG    898 ASN  HA      5.00 
900 ALA  HN    899 PRO  HA      5.00 
900 ALA  HN    899 PRO  QB      5.00 
900 ALA  HN    899 PRO  QD      3.50 
900 ALA  HN    899 PRO  QG      3.50 
900 ALA  HN    901 ALA  HN      2.90 
901 ALA  HN    900 ALA  HA      3.50 
901 ALA  HN    900 ALA  QB      4.00 
902 GLN  HN    901 ALA  HA      2.90 
902 GLN  HN    901 ALA  QB      3.40 
902 GLN  QE2   903 GLN  HN      3.50 
903 GLN  HN    902 GLN  HA      2.90 
903 GLN  HN    902 GLN  QB      3.50 
904 VAL  HN    903 GLN  HA      2.90 
904 VAL  HN    903 GLN  QB      5.00 
904 VAL  HN    903 GLN  QG      5.00 
905 SER  HN    904 VAL  HA      2.90 
905 SER  HN    904 VAL  HB      2.90 
905 SER  HN    904 VAL  QQG     5.50 
906 PRO  QD    905 SER  HA      5.00 
907 GLU- HN    906 PRO  QD      3.50 
908 TRP  HN    907 GLU- HA      5.00 
908 TRP  HN    907 GLU- HN      3.50 
908 TRP  HN    907 GLU- QB      3.50 
908 TRP  HN    909 ILE  HN      3.50 
908 TRP  HZ3   909 ILE  QG1     5.00 
909 ILE  HN    908 TRP  HA      5.00 
909 ILE  HN    908 TRP  QB      3.50 
909 ILE  QD1   908 TRP  HE3     5.50 
909 ILE  QD1   908 TRP  HZ3     5.50 
909 ILE  HA    910 TRP  HN      5.00 
909 ILE  QG2   910 TRP  HE3     5.50 
910 TRP  HN    909 ILE  HB      2.90 
910 TRP  HN    909 ILE  HN      2.90 
910 TRP  HN    909 ILE  QG2     4.00 
910 TRP  HZ3   909 ILE  QG2     5.50 
910 TRP  HN    911 ALA  HN      3.50 
911 ALA  HN    910 TRP  QB      5.00 
911 ALA  HN    912 CYS  HN      3.50 
912 CYS  HN    911 ALA  HA      3.50 
912 CYS  HN    911 ALA  QB      3.40 
912 CYS  HN    913 ILE  HN      3.50 
913 ILE  HN    912 CYS  HA      5.00 
913 ILE  HN    912 CYS  QB      5.00 
914 ARG  HN    913 ILE  HA      5.00 
914 ARG  HN    913 ILE  HN      3.50 
914 ARG  HN    913 ILE  QG2     5.50 
914 ARG  HN    915 LYS+ HN      3.50 
915 LYS+ HN    914 ARG  HA      5.00 
915 LYS+ HN    914 ARG  QB      3.50 
916 ARG  HN    917 ARG  HN      2.90 
917 ARG  HN    916 ARG  HA      2.90 
917 ARG  HN    916 ARG  QB      3.50 
918 LEU  HN    917 ARG  HA      2.90 
918 LEU  HN    917 ARG  QB      3.50 
918 LEU  HN    919 VAL  HN      5.00 
919 VAL  HN    918 LEU  HA      2.90 
919 VAL  HN    918 LEU  QB      3.50 
920 ALA  HN    919 VAL  HB      2.90 
920 ALA  HN    919 VAL  QQG     4.00 
920 ALA  QB    919 VAL  QQG     6.00 
920 ALA  HA    921 PRO  QD      2.70 
920 ALA  HA    921 PRO  QG      5.00 
920 ALA  QB    921 PRO  QD      3.80 
922 CYS  HN    921 PRO  HA      2.90 
922 CYS  HN    921 PRO  QB      3.50 
# medium range
836 SER  HA    839 GLU- QG      5.00 
837 ALA  QB    841 LEU  QQD     6.00 
838 ASP- HA    841 LEU  QB      5.00 
838 ASP- HA    841 LEU  QQD     5.50 
839 GLU- QB    836 SER  HA      2.70 
839 GLU- HA    842 CYS  QB      5.00 
840 THR  QG2   837 ALA  HA      3.80 
840 THR  HA    843 GLN  QB      5.00 
840 THR  HA    843 GLN  QG      5.00 
840 THR  QG2   843 GLN  QG      5.50 
841 LEU  HA    844 THR  QG2     5.50 
841 LEU  QQD   844 THR  QG2     6.00 
841 LEU  QB    845 LYS+ QE      2.70 
843 GLN  HA    841 LEU  QQD     5.50 
843 GLN  HA    846 VAL  QQG     3.80 
843 GLN  QG    846 VAL  QQG     3.80 
844 THR  QG2   847 LEU  QQD     4.30 
845 LYS+ HA    841 LEU  QQD     5.50 
848 LEU  QB    850 ILE  QD1     5.50 
850 ILE  QD1   848 LEU  QQD     3.70 
852 THR  HN    849 ASP- HA      5.00 
852 THR  HN    849 ASP- QB      5.00 
854 VAL  QQG   851 PHE  CG      5.50 
854 VAL  QQG   851 PHE  HA      5.50 
854 VAL  QQG   851 PHE  QB      5.50 
854 VAL  HN    852 THR  HA      5.00 
854 VAL  QQG   852 THR  HA      5.50 
854 VAL  QQG   856 LEU  QQD     6.00 
856 LEU  QQD   858 LEU  QB      5.50 
857 TYR  CZ    859 PRO  QB      5.00 
858 LEU  QQD   856 LEU  QQD     4.30 
858 LEU  QQD   862 THR  HB      5.50 
859 PRO  HA    857 TYR  CZ      5.00 
861 SER  HN    859 PRO  QB      5.00 
862 THR  QG2   858 LEU  QQD     3.70 
862 THR  HN    859 PRO  QB      5.00 
862 THR  HN    859 PRO  QD      5.00 
862 THR  QG2   859 PRO  QB      5.50 
862 THR  HN    860 PRO  HA      5.00 
862 THR  HN    865 PHE  CG      5.00 
864 ASP- QB    868 LEU  HG      5.00 
864 ASP- QB    868 LEU  QQD     3.80 
865 PHE  CG    862 THR  QG2     5.50 
865 PHE  HA    862 THR  QG2     5.50 
865 PHE  HN    862 THR  HB      5.00 
865 PHE  HN    863 PRO  HA      5.00 
865 PHE  HA    868 LEU  QB      3.30 
865 PHE  CZ    869 ARG  QD      3.30 
866 SER  HA    869 ARG  QB      5.00 
867 ARG  HN    864 ASP- HA      5.00 
869 ARG  QD    865 PHE  HZ      5.00 
869 ARG  HA    872 PHE  QB      5.00 
870 ARG  HN    867 ARG  HA      5.00 
870 ARG  HA    873 VAL  HB      5.00 
870 ARG  HA    873 VAL  QQG     3.80 
871 TYR  CG    867 ARG  HA      5.00 
871 TYR  CG    867 ARG  QB      3.30 
871 TYR  HA    874 ALA  QB      3.80 
871 TYR  CG    875 PHE  CG      3.30 
871 TYR  CZ    875 PHE  CG      3.30 
871 TYR  CZ    875 PHE  CZ      3.30 
873 VAL  QQG   869 ARG  QD      5.50 
873 VAL  QQG   869 ARG  QG      5.50 
874 ALA  HN    871 TYR  HA      3.50 
875 PHE  CG    871 TYR  HA      5.00 
875 PHE  CG    871 TYR  QB      5.00 
875 PHE  CZ    871 TYR  QB      5.00 
875 PHE  HZ    871 TYR  QB      3.30 
876 ASP- HN    873 VAL  QQG     5.50 
876 ASP- HN    874 ALA  HA      5.00 
877 GLY  HN    873 VAL  QQG     5.50 
880 VAL  QQG   884 ASP- QB      3.80 
881 GLN  QG    883 PHE  CZ      5.00 
881 GLN  HN    884 ASP- QB      5.00 
882 GLU- HA    885 MET  QE      3.80 
882 GLU- HA    885 MET  QG      5.00 
883 PHE  HN    881 GLN  QB      5.00 
884 ASP- HN    880 VAL  HB      5.00 
884 ASP- QB    880 VAL  HB      3.30 
884 ASP- HN    881 GLN  QB      5.00 
884 ASP- QB    881 GLN  QB      5.00 
885 MET  QB    882 GLU- HA      5.00 
885 MET  QE    882 GLU- QG      3.20 
885 MET  QB    888 ALA  QB      5.50 
886 THR  HN    884 ASP- HA      5.00 
887 SER  HN    884 ASP- HA      5.00 
888 ALA  QB    885 MET  HA      3.80 
888 ALA  QB    885 MET  QG      5.50 
888 ALA  HN    886 THR  HB      5.00 
889 THR  QG2   891 VAL  QQG     6.00 
890 HIS  HN    888 ALA  HA      3.50 
891 VAL  QQG   895 ARG  HA      3.80 
894 SER  QB    891 VAL  QQG     5.50 
894 SER  QB    897 LYS+ QD      5.00 
895 ARG  QB    891 VAL  QQG     3.80 
895 ARG  QG    899 PRO  HA      3.30 
896 ASP- HN    894 SER  QB      5.00 
897 LYS+ QD    901 ALA  QB      3.80 
898 ASN  QD2   900 ALA  HN      5.00 
898 ASN  QD2   901 ALA  QB      5.50 
899 PRO  HA    895 ARG  QB      5.00 
899 PRO  HA    895 ARG  QD      5.00 
899 PRO  QG    896 ASP- HA      3.30 
900 ALA  HN    898 ASN  HA      5.00 
901 ALA  HN    898 ASN  QB      5.00 
901 ALA  QB    898 ASN  QB      3.80 
902 GLN  QB    904 VAL  QQG     5.50 
902 GLN  QE2   904 VAL  QQG     5.50 
902 GLN  QG    904 VAL  QQG     5.50 
904 VAL  QQG   908 TRP  QB      5.50 
905 SER  HN    908 TRP  QB      5.00 
907 GLU- HN    905 SER  QB      5.00 
907 GLU- HA    910 TRP  CG      3.30 
907 GLU- HA    910 TRP  HN      3.50 
907 GLU- HA    910 TRP  QB      5.00 
908 TRP  CG    904 VAL  QQG     5.50 
908 TRP  HE3   904 VAL  HB      5.00 
908 TRP  HE3   904 VAL  QQG     3.80 
908 TRP  HZ2   904 VAL  QQG     5.50 
908 TRP  HZ3   904 VAL  QQG     3.80 
908 TRP  HA    911 ALA  HN      3.50 
908 TRP  HA    911 ALA  QB      3.80 
909 ILE  HN    906 PRO  HA      5.00 
909 ILE  QD1   906 PRO  HA      3.80 
909 ILE  HA    912 CYS  QB      5.00 
910 TRP  HE1   906 PRO  QB      5.00 
910 TRP  HE1   906 PRO  QG      5.00 
910 TRP  HE1   907 GLU- HA      5.00 
910 TRP  HA    913 ILE  HB      5.00 
910 TRP  HA    913 ILE  HN      3.50 
910 TRP  HA    913 ILE  QD1     5.50 
910 TRP  HZ3   913 ILE  QD1     3.80 
910 TRP  HZ3   913 ILE  QG2     5.50 
911 ALA  HA    914 ARG  QB      3.30 
912 CYS  HN    909 ILE  HA      5.00 
912 CYS  HA    915 LYS+ QB      5.00 
912 CYS  HA    915 LYS+ QG      5.00 
913 ILE  QD1   909 ILE  QG2     4.30 
913 ILE  QG2   909 ILE  QG2     6.00 
915 LYS+ HN    912 CYS  HA      5.00 
915 LYS+ QB    917 ARG  QG      3.30 
915 LYS+ QB    919 VAL  QQG     3.80 
915 LYS+ QG    919 VAL  QQG     3.80 
919 VAL  QQG   921 PRO  HA      5.50 
# long range
837 ALA  QB    910 TRP  HZ2     5.50 
840 THR  QG2   910 TRP  HA      5.50 
840 THR  QG2   910 TRP  HE3     3.80 
840 THR  QG2   910 TRP  QB      5.50 
840 THR  HB    913 ILE  QG2     5.50 
840 THR  QG2   913 ILE  QG2     3.70 
840 THR  QG2   914 ARG  QB      3.80 
840 THR  QG2   914 ARG  QD      5.50 
840 THR  QG2   914 ARG  QG      3.80 
841 LEU  QQD   871 TYR  CG      5.50 
841 LEU  QQD   909 ILE  QG2     6.00 
841 LEU  QQD   910 TRP  HE3     5.50 
841 LEU  QQD   910 TRP  HZ3     5.50 
841 LEU  QQD   913 ILE  QD1     6.00 
845 LYS+ HA    913 ILE  QD1     5.50 
845 LYS+ HN    913 ILE  QD1     5.50 
846 VAL  QQG   841 LEU  QB      3.80 
846 VAL  HA    871 TYR  CZ      5.00 
846 VAL  QQG   871 TYR  CZ      5.50 
846 VAL  QQG   875 PHE  CZ      5.50 
846 VAL  QQG   875 PHE  HZ      5.50 
847 LEU  QQD   871 TYR  HA      5.50 
847 LEU  HA    874 ALA  QB      5.50 
847 LEU  QQD   874 ALA  HA      5.50 
847 LEU  QQD   874 ALA  QB      3.70 
847 LEU  QQD   875 PHE  CZ      3.80 
848 LEU  QQD   916 ARG  HA      5.50 
848 LEU  QQD   916 ARG  QB      5.50 
849 ASP- HA    876 ASP- QB      3.30 
850 ILE  QD1   871 TYR  CZ      5.50 
850 ILE  QD1   875 PHE  CZ      5.50 
850 ILE  QG2   875 PHE  CZ      5.50 
850 ILE  QG2   875 PHE  QB      5.50 
850 ILE  QG2   912 CYS  QB      5.50 
850 ILE  QD1   916 ARG  HA      3.20 
850 ILE  QD1   916 ARG  QB      3.80 
850 ILE  QD1   916 ARG  QD      3.80 
850 ILE  QD1   916 ARG  QG      3.80 
850 ILE  QD1   917 ARG  HA      5.50 
850 ILE  QG2   917 ARG  HA      3.80 
850 ILE  QG2   918 LEU  HA      5.50 
850 ILE  QG2   918 LEU  QB      5.50 
851 PHE  CZ    872 PHE  HZ      3.30 
851 PHE  CZ    875 PHE  CG      3.30 
851 PHE  CZ    875 PHE  CZ      3.30 
851 PHE  HN    876 ASP- QB      5.00 
851 PHE  CG    877 GLY  QA      3.30 
851 PHE  CG    908 TRP  HH2     3.30 
851 PHE  CG    908 TRP  HZ3     5.00 
851 PHE  CZ    908 TRP  HH2     5.00 
851 PHE  CZ    908 TRP  HZ3     5.00 
851 PHE  CZ    909 ILE  HB      3.30 
851 PHE  CZ    909 ILE  QG1     2.70 
851 PHE  CZ    909 ILE  QG2     3.80 
851 PHE  CZ    912 CYS  QB      3.30 
851 PHE  CZ    918 LEU  QQD     3.80 
851 PHE  HA    918 LEU  QQD     3.80 
852 THR  HN    876 ASP- QB      3.50 
852 THR  QG2   877 GLY  QA      5.50 
852 THR  QG2   918 LEU  QQD     4.30 
854 VAL  QQG   872 PHE  HZ      3.80 
854 VAL  QQG   889 THR  QG2     6.00 
854 VAL  QQG   890 HIS  QB      5.50 
854 VAL  QQG   908 TRP  HH2     3.80 
854 VAL  QQG   908 TRP  HZ2     5.50 
854 VAL  QQG   918 LEU  QB      5.50 
854 VAL  QQG   918 LEU  QQD     4.30 
855 ARG  HA    880 VAL  QQG     5.50 
855 ARG  HE    880 VAL  QQG     5.50 
855 ARG  QD    880 VAL  QQG     3.80 
855 ARG  HE    889 THR  QG2     5.50 
855 ARG  HN    889 THR  HN      3.50 
856 LEU  HN    872 PHE  CZ      5.00 
856 LEU  HN    872 PHE  HZ      5.00 
856 LEU  HN    879 LEU  QQD     4.00 
856 LEU  HA    890 HIS  QB      5.00 
856 LEU  QQD   890 HIS  QB      3.80 
856 LEU  QQD   892 LEU  QB      3.80 
856 LEU  QQD   892 LEU  QQD     4.30 
856 LEU  QQD   908 TRP  HE3     5.50 
856 LEU  QQD   909 ILE  QG1     5.50 
857 TYR  HA    880 VAL  HB      5.00 
857 TYR  HA    880 VAL  QQG     3.80 
857 TYR  CG    882 GLU- HA      3.30 
857 TYR  CG    882 GLU- QB      3.30 
857 TYR  CZ    882 GLU- HA      3.30 
857 TYR  CZ    882 GLU- QB      3.30 
857 TYR  HN    891 VAL  HA      3.50 
857 TYR  HN    891 VAL  QQG     4.00 
858 LEU  QQD   865 PHE  HA      5.50 
858 LEU  QQD   865 PHE  HZ      5.50 
858 LEU  QQD   865 PHE  QB      5.50 
858 LEU  QQD   869 ARG  HA      5.50 
858 LEU  QQD   879 LEU  QQD     4.30 
858 LEU  HA    892 LEU  QB      5.00 
858 LEU  QQD   892 LEU  QB      3.80 
858 LEU  QQD   892 LEU  QQD     3.70 
862 THR  HB    868 LEU  QQD     5.50 
862 THR  QG2   906 PRO  QB      5.50 
862 THR  QG2   906 PRO  QG      5.50 
865 PHE  CG    858 LEU  HG      2.70 
865 PHE  CG    858 LEU  QQD     3.80 
865 PHE  CZ    858 LEU  HG      2.70 
865 PHE  CZ    858 LEU  QQD     3.80 
865 PHE  CG    860 PRO  HA      3.30 
865 PHE  CG    860 PRO  QB      5.00 
865 PHE  CZ    860 PRO  HA      3.30 
865 PHE  CZ    860 PRO  QB      3.30 
868 LEU  QB    858 LEU  QQD     5.50 
868 LEU  QQD   862 THR  QG2     4.30 
868 LEU  QQD   906 PRO  HA      5.50 
868 LEU  QQD   906 PRO  QB      3.80 
868 LEU  HA    909 ILE  QD1     5.50 
868 LEU  QQD   909 ILE  QG2     3.70 
868 LEU  QQD   910 TRP  HZ2     3.80 
869 ARG  HN    858 LEU  QQD     4.00 
871 TYR  CZ    841 LEU  QQD     3.80 
871 TYR  CG    909 ILE  QG2     3.80 
871 TYR  CZ    909 ILE  QG2     3.80 
871 TYR  CG    910 TRP  HH2     5.00 
871 TYR  CG    910 TRP  HZ3     5.00 
871 TYR  CZ    910 TRP  HH2     5.00 
871 TYR  CZ    910 TRP  HZ3     5.00 
871 TYR  CG    913 ILE  QD1     3.20 
871 TYR  CG    913 ILE  QG2     3.80 
872 PHE  CZ    851 PHE  CG      3.30 
872 PHE  CZ    851 PHE  CZ      5.00 
872 PHE  HA    851 PHE  CG      5.00 
872 PHE  HA    851 PHE  CZ      5.00 
872 PHE  CZ    854 VAL  HB      3.30 
872 PHE  CZ    854 VAL  QQG     3.80 
872 PHE  CZ    856 LEU  QB      5.00 
872 PHE  CZ    856 LEU  QQD     5.50 
872 PHE  HZ    856 LEU  QQD     5.50 
872 PHE  CZ    877 GLY  QA      5.00 
872 PHE  HZ    877 GLY  QA      5.00 
872 PHE  CZ    879 LEU  HA      5.00 
872 PHE  CZ    879 LEU  QQD     3.80 
872 PHE  CZ    908 TRP  HZ3     5.00 
872 PHE  CZ    909 ILE  QD1     5.50 
873 VAL  QQG   879 LEU  QB      5.50 
875 PHE  CG    847 LEU  QQD     5.50 
875 PHE  HZ    847 LEU  QQD     3.80 
875 PHE  CG    848 LEU  QB      3.30 
875 PHE  CG    850 ILE  QD1     3.80 
875 PHE  CG    850 ILE  QG1     3.30 
875 PHE  HZ    850 ILE  QG1     5.00 
875 PHE  CZ    851 PHE  CG      3.30 
875 PHE  CG    909 ILE  QG2     5.50 
875 PHE  CZ    909 ILE  QG2     3.80 
875 PHE  HZ    909 ILE  QG2     5.50 
875 PHE  CG    913 ILE  HA      5.00 
875 PHE  CG    913 ILE  QG2     3.80 
877 GLY  HN    851 PHE  CG      5.00 
877 GLY  HN    851 PHE  QB      5.00 
878 ASP- HN    855 ARG  HA      5.00 
878 ASP- QB    855 ARG  HA      3.30 
878 ASP- QB    855 ARG  QG      5.00 
878 ASP- HN    872 PHE  CZ      3.50 
878 ASP- HN    872 PHE  HZ      3.50 
878 ASP- HN    873 VAL  QQG     5.50 
879 LEU  HA    856 LEU  QB      5.00 
879 LEU  QQD   856 LEU  QQD     4.30 
879 LEU  QQD   869 ARG  HA      5.50 
879 LEU  QQD   869 ARG  QD      5.50 
879 LEU  QQD   869 ARG  QG      3.80 
879 LEU  QQD   872 PHE  CG      5.50 
879 LEU  QQD   873 VAL  QQG     3.70 
880 VAL  QQG   855 ARG  QB      3.80 
880 VAL  QQG   855 ARG  QG      3.80 
880 VAL  HB    857 TYR  QB      3.30 
880 VAL  HN    857 TYR  HA      3.50 
880 VAL  QQG   885 MET  HA      3.80 
880 VAL  QQG   885 MET  QB      3.80 
880 VAL  QQG   887 SER  QB      5.50 
880 VAL  QQG   888 ALA  HA      3.80 
880 VAL  QQG   888 ALA  QB      3.70 
881 GLN  HA    857 TYR  CG      5.00 
881 GLN  HA    857 TYR  CZ      5.00 
882 GLU- HN    857 TYR  CZ      3.50 
882 GLU- QG    857 TYR  CZ      5.00 
885 MET  QE    857 TYR  CG      5.50 
885 MET  QE    857 TYR  CZ      3.80 
885 MET  HN    880 VAL  QQG     5.50 
885 MET  QE    891 VAL  QQG     4.30 
885 MET  QE    897 LYS+ QE      5.50 
885 MET  QB    898 ASN  QB      5.00 
885 MET  QE    898 ASN  QB      5.50 
886 THR  HA    898 ASN  QB      5.00 
886 THR  HN    898 ASN  QB      5.00 
888 ALA  HA    855 ARG  QB      3.30 
888 ALA  QB    857 TYR  QB      5.50 
888 ALA  HN    880 VAL  QQG     4.00 
888 ALA  HN    898 ASN  QD2     5.00 
888 ALA  QB    898 ASN  QB      5.50 
888 ALA  QB    901 ALA  QB      3.70 
889 THR  QG2   854 VAL  HA      5.50 
889 THR  HN    855 ARG  QB      3.50 
889 THR  QG2   855 ARG  QB      3.80 
889 THR  QG2   855 ARG  QD      5.50 
889 THR  QG2   855 ARG  QG      3.80 
889 THR  QG2   901 ALA  HA      5.50 
890 HIS  HD2   854 VAL  QQG     5.50 
890 HIS  HE1   854 VAL  HA      5.00 
890 HIS  HE1   854 VAL  QQG     3.80 
890 HIS  HN    856 LEU  HA      5.00 
890 HIS  HN    856 LEU  QB      5.00 
890 HIS  HN    856 LEU  QQD     5.50 
890 HIS  HA    901 ALA  QB      3.80 
890 HIS  HA    902 GLN  QB      3.30 
890 HIS  HA    902 GLN  QG      5.00 
890 HIS  HD2   902 GLN  QB      3.30 
890 HIS  HA    904 VAL  QQG     5.50 
890 HIS  HD2   904 VAL  QQG     3.20 
890 HIS  HD2   908 TRP  HH2     5.00 
890 HIS  HD2   908 TRP  HZ2     5.00 
890 HIS  HD2   908 TRP  HZ3     5.00 
890 HIS  HE1   908 TRP  HH2     5.00 
890 HIS  HD2   921 PRO  QG      5.00 
891 VAL  HA    856 LEU  QQD     3.80 
891 VAL  HN    856 LEU  QQD     4.00 
891 VAL  HA    857 TYR  QB      5.00 
891 VAL  QQG   857 TYR  CG      3.80 
891 VAL  QQG   857 TYR  CZ      5.50 
891 VAL  QQG   897 LYS+ QD      3.20 
891 VAL  QQG   898 ASN  QB      3.80 
891 VAL  HB    901 ALA  QB      5.50 
891 VAL  HN    901 ALA  QB      4.00 
891 VAL  QQG   901 ALA  HA      5.50 
891 VAL  QQG   901 ALA  QB      3.70 
891 VAL  HN    902 GLN  QB      5.00 
891 VAL  HB    903 GLN  HA      5.00 
891 VAL  HN    903 GLN  HA      3.50 
891 VAL  QQG   903 GLN  HA      3.80 
891 VAL  QQG   903 GLN  QG      5.50 
891 VAL  HN    904 VAL  QQG     5.50 
892 LEU  HN    857 TYR  HN      5.00 
892 LEU  HN    857 TYR  QB      5.00 
892 LEU  HN    858 LEU  HA      5.00 
892 LEU  QQD   858 LEU  HA      3.80 
892 LEU  QQD   859 PRO  QD      3.80 
892 LEU  QQD   862 THR  HB      3.80 
892 LEU  HA    904 VAL  QQG     3.80 
892 LEU  QB    904 VAL  QQG     5.50 
892 LEU  QQD   905 SER  HA      3.80 
892 LEU  QQD   906 PRO  HA      3.80 
892 LEU  QQD   906 PRO  QB      5.50 
892 LEU  QQD   906 PRO  QD      3.80 
892 LEU  QQD   906 PRO  QG      5.50 
892 LEU  QQD   909 ILE  HN      5.50 
892 LEU  QQD   909 ILE  QD1     3.70 
892 LEU  QQD   909 ILE  QG1     5.50 
892 LEU  QQD   909 ILE  QG2     6.00 
893 GLY  HN    903 GLN  QG      5.00 
893 GLY  HN    904 VAL  HN      5.00 
893 GLY  HN    904 VAL  QQG     5.50 
895 ARG  HN    903 GLN  QE2     5.00 
898 ASN  HA    885 MET  QG      3.30 
898 ASN  QD2   886 THR  HA      3.30 
898 ASN  QD2   888 ALA  QB      3.80 
898 ASN  HN    891 VAL  QQG     5.50 
898 ASN  QD2   891 VAL  QQG     5.50 
901 ALA  HA    889 THR  HA      3.30 
901 ALA  QB    889 THR  HA      5.50 
901 ALA  HN    891 VAL  QQG     5.50 
902 GLN  HN    890 HIS  HA      2.90 
902 GLN  QG    890 HIS  HD2     5.00 
902 GLN  HN    891 VAL  HN      5.00 
902 GLN  HN    891 VAL  QQG     5.50 
903 GLN  QB    891 VAL  QQG     5.50 
903 GLN  QE2   891 VAL  QQG     5.50 
903 GLN  QE2   895 ARG  QG      5.00 
903 GLN  QG    895 ARG  QG      3.30 
904 VAL  QQG   856 LEU  QQD     6.00 
904 VAL  QQG   890 HIS  QB      5.50 
904 VAL  HN    891 VAL  QQG     5.50 
904 VAL  HN    892 LEU  HA      3.50 
904 VAL  QQG   892 LEU  HG      5.50 
904 VAL  QQG   892 LEU  QQD     4.30 
904 VAL  QQG   909 ILE  QG1     5.50 
904 VAL  QQG   921 PRO  QB      3.80 
904 VAL  QQG   921 PRO  QG      5.50 
906 PRO  QG    863 PRO  QD      5.00 
908 TRP  HZ3   854 VAL  QQG     3.80 
908 TRP  HZ3   856 LEU  QQD     5.50 
908 TRP  HZ3   872 PHE  HZ      3.30 
908 TRP  HE1   918 LEU  HA      5.00 
908 TRP  HE1   918 LEU  QQD     5.50 
908 TRP  HH2   918 LEU  QQD     3.80 
908 TRP  HZ3   918 LEU  QQD     5.50 
908 TRP  CG    919 VAL  QQG     3.20 
908 TRP  HA    919 VAL  QQG     3.80 
908 TRP  HE1   919 VAL  HB      5.00 
908 TRP  HE1   919 VAL  HN      3.50 
908 TRP  HE1   919 VAL  QQG     3.20 
908 TRP  HE1   920 ALA  HA      5.00 
908 TRP  HE1   920 ALA  QB      5.50 
908 TRP  CG    921 PRO  HA      2.70 
908 TRP  HE1   921 PRO  HA      3.30 
908 TRP  HE1   921 PRO  QB      5.00 
908 TRP  HE1   921 PRO  QD      5.00 
908 TRP  HE1   921 PRO  QG      5.00 
908 TRP  HN    922 CYS  HN      5.00 
909 ILE  HA    851 PHE  HZ      5.00 
909 ILE  QD1   851 PHE  CZ      5.50 
909 ILE  QD1   856 LEU  QQD     3.70 
909 ILE  QD1   868 LEU  HG      5.50 
909 ILE  QD1   868 LEU  QB      5.50 
909 ILE  QD1   868 LEU  QQD     3.70 
909 ILE  QD1   872 PHE  CG      5.50 
909 ILE  QD1   872 PHE  HN      5.50 
909 ILE  QD1   872 PHE  QB      5.50 
909 ILE  QG2   872 PHE  HN      5.50 
909 ILE  QG2   872 PHE  QB      5.50 
910 TRP  HE1   864 ASP- QB      5.00 
910 TRP  HH2   867 ARG  QB      5.00 
910 TRP  HZ3   867 ARG  QB      5.00 
910 TRP  HE1   868 LEU  HG      5.00 
910 TRP  HE1   868 LEU  QQD     3.80 
910 TRP  HH2   868 LEU  HA      5.00 
910 TRP  HZ3   871 TYR  QB      5.00 
911 ALA  QB    919 VAL  QQG     3.70 
912 CYS  HA    850 ILE  QG2     5.50 
912 CYS  HA    919 VAL  QQG     5.50 
912 CYS  HN    919 VAL  QQG     5.50 
913 ILE  QG2   837 ALA  HA      5.50 
913 ILE  QG2   840 THR  HA      5.50 
913 ILE  HA    850 ILE  QD1     3.80 
913 ILE  HA    850 ILE  QG2     5.50 
913 ILE  QG2   850 ILE  QD1     6.00 
913 ILE  QG2   850 ILE  QG1     3.80 
913 ILE  QD1   851 PHE  CZ      5.50 
913 ILE  QD1   871 TYR  CZ      5.50 
913 ILE  QD1   871 TYR  QB      3.80 
913 ILE  QD1   875 PHE  CG      5.50 
914 ARG  HA    848 LEU  QQD     5.50 
916 ARG  QD    848 LEU  QQD     3.20 
916 ARG  HN    850 ILE  QD1     4.00 
917 ARG  HN    850 ILE  QD1     5.50 
917 ARG  HN    850 ILE  QG2     4.00 
917 ARG  HN    912 CYS  HA      3.50 
918 LEU  HN    850 ILE  QG2     5.50 
918 LEU  QQD   850 ILE  QG2     4.30 
918 LEU  QQD   851 PHE  CG      3.80 
918 LEU  QQD   908 TRP  HZ2     3.80 
919 VAL  HN    912 CYS  HA      5.00 
921 PRO  QG    902 GLN  QB      3.30 
921 PRO  HA    904 VAL  QQG     3.80 
922 CYS  HN    904 VAL  HA      5.00 
922 CYS  HN    904 VAL  HB      5.00 
922 CYS  HN    904 VAL  QQG     4.00 
922 CYS  HN    905 SER  HN      5.00 
922 CYS  HN    908 TRP  CG      3.50 
922 CYS  HN    908 TRP  HE1     5.00 
922 CYS  HN    908 TRP  QB      3.50 
# intermolecular

  Entry H atom name         Submitted Coord H atom name
    1    H    GLY 835           H        GLY 835 -10.932  -2.809  11.725
    2   1HA   GLY 835          1HA       GLY 835 -10.871  -3.354  11.084
    3   2HA   GLY 835          2HA       GLY 835 -11.255  -3.441  11.478
    4    H    SER 836           H        SER 836 -10.668  -2.121   9.617
    5    HA   SER 836           HA       SER 836 -12.294  -0.996   8.567
    6   1HB   SER 836          1HB       SER 836 -10.215  -0.401   8.326
    7   2HB   SER 836          2HB       SER 836 -10.484   0.011   8.035
    8    HG   SER 836           HG       SER 836 -10.377   0.381   8.911
    9    H    ALA 837           H        ALA 837  -9.700  -2.838   7.466
   10    HA   ALA 837           HA       ALA 837 -10.016  -3.133   4.853
   11   1HB   ALA 837          1HB       ALA 837  -8.877  -4.936   5.828
   12   2HB   ALA 837          2HB       ALA 837  -8.915  -4.972   6.196
   13   3HB   ALA 837          3HB       ALA 837  -9.131  -5.170   5.968
   14    H    ASP 838           H        ASP 838 -11.587  -5.348   7.146
   15    HA   ASP 838           HA       ASP 838 -13.255  -6.627   5.361
   16   1HB   ASP 838          1HB       ASP 838 -13.853  -6.529   7.814
   17   2HB   ASP 838          2HB       ASP 838 -14.016  -6.863   7.647
   18    H    GLU 839           H        GLU 839 -13.537  -3.459   6.706
   19    HA   GLU 839           HA       GLU 839 -16.247  -3.113   5.761
   20   1HB   GLU 839          1HB       GLU 839 -14.386  -1.723   7.512
   21   2HB   GLU 839          2HB       GLU 839 -15.331  -0.655   6.497
   22   1HG   GLU 839          1HG       GLU 839 -16.945  -2.687   7.576
   23   2HG   GLU 839          2HG       GLU 839 -16.214  -1.949   8.741
   24    H    THR 840           H        THR 840 -13.045  -2.593   4.677
   25    HA   THR 840           HA       THR 840 -13.973  -0.806   2.555
   26    HB   THR 840           HB       THR 840 -11.341  -1.422   3.038
   27    HG1  THR 840           1HG      THR 840 -11.314  -0.293   4.256
   28   1HG2  THR 840          1HG2      THR 840 -11.662  -0.024   2.040
   29   2HG2  THR 840          2HG2      THR 840 -11.313   0.243   2.190
   30   3HG2  THR 840          3HG2      THR 840 -11.290   0.043   2.036
   31    H    LEU 841           H        LEU 841 -11.834  -3.588   2.832
   32    HA   LEU 841           HA       LEU 841 -11.949  -4.277   0.120
   33   1HB   LEU 841          1HB       LEU 841 -10.663  -5.196   2.038
   34   2HB   LEU 841          2HB       LEU 841 -11.404  -6.175   1.919
   35    HG   LEU 841           HG       LEU 841  -9.565  -6.324   1.033
   36   1HD1  LEU 841          1HD1      LEU 841 -10.316  -7.130   0.490
   37   2HD1  LEU 841          2HD1      LEU 841 -10.625  -7.106   0.523
   38   3HD1  LEU 841          3HD1      LEU 841 -10.470  -7.359   0.201
   39   1HD2  LEU 841          1HD2      LEU 841 -10.136  -5.127  -0.258
   40   2HD2  LEU 841          2HD2      LEU 841 -10.556  -5.548  -0.303
   41   3HD2  LEU 841          3HD2      LEU 841 -10.672  -5.181   0.173
   42    H    CYS 842           H        CYS 842 -14.325  -4.262   2.405
   43    HA   CYS 842           HA       CYS 842 -15.631  -6.651   2.048
   44   1HB   CYS 842          1HB       CYS 842 -16.386  -4.984   3.477
   45   2HB   CYS 842          2HB       CYS 842 -16.765  -4.138   2.633
   46    HG   CYS 842           HG       CYS 842 -18.288  -5.150   3.272
   47    H    GLN 843           H        GLN 843 -14.853  -4.404  -0.242
   48    HA   GLN 843           HA       GLN 843 -17.075  -5.217  -1.953
   49   1HB   GLN 843          1HB       GLN 843 -15.204  -2.994  -2.583
   50   2HB   GLN 843          2HB       GLN 843 -16.878  -3.203  -3.050
   51   1HG   GLN 843          1HG       GLN 843 -16.706  -3.138  -0.213
   52   2HG   GLN 843          2HG       GLN 843 -15.885  -1.745  -0.865
   53   1HE2  GLN 843          1HE2      GLN 843 -18.314  -1.899  -0.114
   54   2HE2  GLN 843          2HE2      GLN 843 -19.539  -1.182  -0.834
   55    H    THR 844           H        THR 844 -15.546  -7.171  -1.879
   56    HA   THR 844           HA       THR 844 -14.223  -8.532  -3.087
   57    HB   THR 844           HB       THR 844 -15.381  -6.928  -4.842
   58    HG1  THR 844           1HG      THR 844 -15.188  -8.819  -5.474
   59   1HG2  THR 844          1HG2      THR 844 -13.003  -6.897  -5.582
   60   2HG2  THR 844          2HG2      THR 844 -13.161  -7.205  -5.859
   61   3HG2  THR 844          3HG2      THR 844 -13.249  -6.755  -5.913
   62    H    LYS 845           H        LYS 845 -12.612  -5.917  -3.511
   63    HA   LYS 845           HA       LYS 845 -10.486  -6.093  -2.395
   64   1HB   LYS 845          1HB       LYS 845 -10.598  -6.742  -5.199
   65   2HB   LYS 845          2HB       LYS 845  -9.361  -5.732  -4.761
   66   1HG   LYS 845          1HG       LYS 845  -9.242  -8.011  -4.283
   67   2HG   LYS 845          2HG       LYS 845  -8.762  -7.433  -3.859
   68   1HD   LYS 845          1HD       LYS 845  -9.595  -8.426  -3.345
   69   2HD   LYS 845          2HD       LYS 845  -8.938  -8.366  -3.198
   70   1HE   LYS 845          1HE       LYS 845  -9.015  -7.834  -1.247
   71   2HE   LYS 845          2HE       LYS 845 -10.415  -7.950  -1.530
   72   1HZ   LYS 845          1HZ       LYS 845  -9.177  -9.774  -1.565
   73   2HZ   LYS 845          2HZ       LYS 845  -9.511  -9.728  -1.180
   74   3HZ   LYS 845          3HZ       LYS 845  -9.667  -9.801  -1.742
   75    H    VAL 846           H        VAL 846 -12.813  -4.347  -3.726
   76    HA   VAL 846           HA       VAL 846 -12.999  -2.219  -4.256
   77    HB   VAL 846           HB       VAL 846 -12.393  -1.139  -2.330
   78   1HG1  VAL 846          1HG1      VAL 846 -13.475  -2.265  -1.462
   79   2HG1  VAL 846          2HG1      VAL 846 -13.466  -2.086  -1.419
   80   3HG1  VAL 846          3HG1      VAL 846 -13.598  -2.193  -1.539
   81   1HG2  VAL 846          1HG2      VAL 846 -11.481  -2.125  -1.210
   82   2HG2  VAL 846          2HG2      VAL 846 -11.403  -2.359  -1.622
   83   3HG2  VAL 846          3HG2      VAL 846 -11.337  -2.056  -1.610
   84    H    LEU 847           H        LEU 847 -10.619  -1.389  -4.133
   85    HA   LEU 847           HA       LEU 847  -8.305  -0.864  -4.476
   86   1HB   LEU 847          1HB       LEU 847  -9.549  -1.235  -7.165
   87   2HB   LEU 847          2HB       LEU 847  -7.846  -1.324  -6.711
   88    HG   LEU 847           HG       LEU 847  -8.792  -3.550  -7.066
   89   1HD1  LEU 847          1HD1      LEU 847  -8.072  -3.529  -4.633
   90   2HD1  LEU 847          2HD1      LEU 847  -7.813  -3.803  -4.966
   91   3HD1  LEU 847          3HD1      LEU 847  -7.641  -3.349  -4.830
   92   1HD2  LEU 847          1HD2      LEU 847 -10.772  -3.110  -5.443
   93   2HD2  LEU 847          2HD2      LEU 847 -10.902  -3.333  -5.958
   94   3HD2  LEU 847          3HD2      LEU 847 -10.685  -3.672  -5.544
   95    H    LEU 848           H        LEU 848  -9.444   1.029  -5.523
   96    HA   LEU 848           HA       LEU 848 -10.424   2.905  -6.714
   97   1HB   LEU 848          1HB       LEU 848 -10.265   2.855  -3.797
   98   2HB   LEU 848          2HB       LEU 848 -10.005   4.432  -4.489
   99    HG   LEU 848           HG       LEU 848 -12.250   2.722  -5.395
  100   1HD1  LEU 848          1HD1      LEU 848 -12.589   3.890  -3.139
  101   2HD1  LEU 848          2HD1      LEU 848 -12.954   4.017  -3.364
  102   3HD1  LEU 848          3HD1      LEU 848 -12.862   3.579  -3.310
  103   1HD2  LEU 848          1HD2      LEU 848 -12.207   4.947  -6.066
  104   2HD2  LEU 848          2HD2      LEU 848 -12.351   5.104  -5.894
  105   3HD2  LEU 848          3HD2      LEU 848 -12.085   5.197  -5.946
  106    H    ASP 849           H        ASP 849  -9.412   5.214  -6.667
  107    HA   ASP 849           HA       ASP 849  -6.646   4.894  -7.458
  108   1HB   ASP 849          1HB       ASP 849  -7.665   7.299  -7.683
  109   2HB   ASP 849          2HB       ASP 849  -7.496   6.795  -8.389
  110    H    ILE 850           H        ILE 850  -6.660   4.177  -4.876
  111    HA   ILE 850           HA       ILE 850  -6.211   6.410  -3.111
  112    HB   ILE 850           HB       ILE 850  -5.163   3.815  -2.344
  113   1HG1  ILE 850          1HG1      ILE 850  -7.034   3.270  -3.767
  114   2HG1  ILE 850          2HG1      ILE 850  -7.091   2.734  -2.346
  115   1HG2  ILE 850          1HG2      ILE 850  -6.391   5.324  -0.965
  116   2HG2  ILE 850          2HG2      ILE 850  -6.662   5.042  -0.862
  117   3HG2  ILE 850          3HG2      ILE 850  -6.310   4.993  -0.748
  118   1HD1  ILE 850          1HD1      ILE 850  -8.802   4.201  -2.795
  119   2HD1  ILE 850          2HD1      ILE 850  -8.691   4.076  -2.735
  120   3HD1  ILE 850          3HD1      ILE 850  -8.716   4.170  -2.705
  121    H    PHE 851           H        PHE 851  -3.908   3.773  -3.248
  122    HA   PHE 851           HA       PHE 851  -1.669   5.455  -3.005
  123   1HB   PHE 851          1HB       PHE 851  -1.563   2.723  -4.246
  124   2HB   PHE 851          2HB       PHE 851  -0.396   3.502  -3.175
  125    HD1  PHE 851           1HD      PHE 851  -2.490   2.039  -2.576
  126    HD2  PHE 851           2HD      PHE 851  -1.815   3.164  -1.556
  127    HE1  PHE 851           1HE      PHE 851  -3.526   0.910  -0.630
  128    HE2  PHE 851           2HE      PHE 851  -2.851   2.035   0.389
  129    HZ   PHE 851           HZ       PHE 851  -3.706   0.908   0.852
  130    H    THR 852           H        THR 852  -3.481   6.153  -5.259
  131    HA   THR 852           HA       THR 852  -2.731   5.571  -7.780
  132    HB   THR 852           HB       THR 852  -4.058   7.613  -6.692
  133    HG1  THR 852           1HG      THR 852  -4.429   7.565  -8.573
  134   1HG2  THR 852          1HG2      THR 852  -2.595   9.173  -7.332
  135   2HG2  THR 852          2HG2      THR 852  -2.462   9.099  -7.025
  136   3HG2  THR 852          3HG2      THR 852  -2.242   8.893  -7.253
  137    H    GLY 853           H        GLY 853  -0.729   5.041  -8.456
  138   1HA   GLY 853          1HA       GLY 853   1.458   5.321  -9.061
  139   2HA   GLY 853          2HA       GLY 853   1.253   7.047  -8.777
  140    H    VAL 854           H        VAL 854   0.567   5.176  -6.136
  141    HA   VAL 854           HA       VAL 854   2.828   6.117  -4.665
  142    HB   VAL 854           HB       VAL 854   0.220   4.819  -3.951
  143   1HG1  VAL 854          1HG1      VAL 854   1.490   4.296  -2.099
  144   2HG1  VAL 854          2HG1      VAL 854   2.134   4.323  -2.372
  145   3HG1  VAL 854          3HG1      VAL 854   1.907   4.832  -1.959
  146   1HG2  VAL 854          1HG2      VAL 854   0.909   7.145  -3.245
  147   2HG2  VAL 854          2HG2      VAL 854   0.586   7.144  -3.381
  148   3HG2  VAL 854          3HG2      VAL 854   0.645   7.023  -3.046
  149    H    ARG 855           H        ARG 855   4.619   4.951  -4.810
  150    HA   ARG 855           HA       ARG 855   4.483   2.067  -5.177
  151   1HB   ARG 855          1HB       ARG 855   6.498   2.542  -5.850
  152   2HB   ARG 855          2HB       ARG 855   6.101   3.470  -6.309
  153   1HG   ARG 855          1HG       ARG 855   6.735   4.394  -5.057
  154   2HG   ARG 855          2HG       ARG 855   7.621   3.325  -4.987
  155   1HD   ARG 855          1HD       ARG 855   8.791   4.332  -6.137
  156   2HD   ARG 855          2HD       ARG 855   8.270   3.456  -6.901
  157    HE   ARG 855           HE       ARG 855   7.134   4.792  -7.185
  158   1HH1  ARG 855          2HH2      ARG 855   8.513   5.382  -7.149
  159   2HH1  ARG 855          1HH2      ARG 855   8.225   6.580  -8.045
  160   1HH2  ARG 855          2HH1      ARG 855   6.755   6.375  -8.368
  161   2HH2  ARG 855          1HH1      ARG 855   7.223   7.146  -8.740
  162    H    LEU 856           H        LEU 856   3.764   1.613  -3.026
  163    HA   LEU 856           HA       LEU 856   5.755   2.127  -0.949
  164   1HB   LEU 856          1HB       LEU 856   3.987   2.269   0.334
  165   2HB   LEU 856          2HB       LEU 856   3.042   2.155  -0.969
  166    HG   LEU 856           HG       LEU 856   2.623   0.263  -0.465
  167   1HD1  LEU 856          1HD1      LEU 856   4.004  -0.850   0.656
  168   2HD1  LEU 856          2HD1      LEU 856   3.969  -1.068   0.197
  169   3HD1  LEU 856          3HD1      LEU 856   4.280  -0.589   0.280
  170   1HD2  LEU 856          1HD2      LEU 856   2.556   0.523   1.355
  171   2HD2  LEU 856          2HD2      LEU 856   2.621   0.748   1.389
  172   3HD2  LEU 856          3HD2      LEU 856   2.469   0.659   1.335
  173    H    TYR 857           H        TYR 857   6.989   0.545  -0.066
  174    HA   TYR 857           HA       TYR 857   7.015  -2.027  -1.397
  175   1HB   TYR 857          1HB       TYR 857   9.151  -1.597  -0.833
  176   2HB   TYR 857          2HB       TYR 857   8.687  -0.480   0.455
  177    HD1  TYR 857           1HD      TYR 857   8.779  -2.925   0.915
  178    HD2  TYR 857           2HD      TYR 857   9.035  -2.298   1.432
  179    HE1  TYR 857           1HE      TYR 857   9.375  -4.628   2.608
  180    HE2  TYR 857           2HE      TYR 857   9.630  -4.000   3.126
  181    HH   TYR 857           HH       TYR 857  10.088  -5.342   4.389
  182    H    LEU 858           H        LEU 858   5.258  -3.284  -0.955
  183    HA   LEU 858           HA       LEU 858   4.180  -3.446   1.747
  184   1HB   LEU 858          1HB       LEU 858   2.786  -3.552  -0.328
  185   2HB   LEU 858          2HB       LEU 858   3.542  -5.106  -0.706
  186    HG   LEU 858           HG       LEU 858   2.296  -6.203   0.827
  187   1HD1  LEU 858          1HD1      LEU 858   2.772  -4.792   2.826
  188   2HD1  LEU 858          2HD1      LEU 858   2.705  -4.782   2.815
  189   3HD1  LEU 858          3HD1      LEU 858   2.719  -4.847   2.790
  190   1HD2  LEU 858          1HD2      LEU 858   0.462  -4.534   0.903
  191   2HD2  LEU 858          2HD2      LEU 858   0.609  -4.280   0.637
  192   3HD2  LEU 858          3HD2      LEU 858   0.531  -4.661   0.534
  193    HA   PRO 859           HA       PRO 859   7.168  -6.618   2.731
  194   1HB   PRO 859          1HB       PRO 859   6.649  -6.693   5.400
  195   2HB   PRO 859          2HB       PRO 859   7.507  -5.317   4.641
  196   1HG   PRO 859          1HG       PRO 859   4.553  -5.522   5.272
  197   2HG   PRO 859          2HG       PRO 859   5.674  -4.205   5.733
  198   1HD   PRO 859          1HD       PRO 859   4.112  -4.026   3.517
  199   2HD   PRO 859          2HD       PRO 859   5.797  -3.431   3.486
  200    HA   PRO 860           HA       PRO 860   4.434 -10.074   2.580
  201   1HB   PRO 860          1HB       PRO 860   6.167 -12.067   3.213
  202   2HB   PRO 860          2HB       PRO 860   6.326 -11.127   1.698
  203   1HG   PRO 860          1HG       PRO 860   7.771 -10.650   4.311
  204   2HG   PRO 860          2HG       PRO 860   8.498 -10.816   2.682
  205   1HD   PRO 860          1HD       PRO 860   7.961  -8.377   3.753
  206   2HD   PRO 860          2HD       PRO 860   7.664  -8.691   2.020
  207    H    SER 861           H        SER 861   6.216  -9.095   5.424
  208    HA   SER 861           HA       SER 861   4.904 -10.988   7.198
  209   1HB   SER 861          1HB       SER 861   7.110  -9.147   7.287
  210   2HB   SER 861          2HB       SER 861   6.000  -8.791   8.630
  211    HG   SER 861           HG       SER 861   7.090 -10.843   8.780
  212    H    THR 862           H        THR 862   4.076  -8.045   5.677
  213    HA   THR 862           HA       THR 862   2.471  -6.888   7.738
  214    HB   THR 862           HB       THR 862   3.061  -6.417   4.953
  215    HG1  THR 862           1HG      THR 862   2.679  -4.582   6.061
  216   1HG2  THR 862          1HG2      THR 862   0.769  -6.080   4.860
  217   2HG2  THR 862          2HG2      THR 862   0.634  -6.155   4.986
  218   3HG2  THR 862          3HG2      THR 862   0.740  -6.013   5.020
  219    HA   PRO 863           HA       PRO 863  -0.995  -9.588   7.665
  220   1HB   PRO 863          1HB       PRO 863  -2.840  -8.004   8.874
  221   2HB   PRO 863          2HB       PRO 863  -1.400  -8.612   9.745
  222   1HG   PRO 863          1HG       PRO 863  -1.720  -5.932   8.389
  223   2HG   PRO 863          2HG       PRO 863  -1.186  -6.242  10.066
  224   1HD   PRO 863          1HD       PRO 863   0.607  -5.856   8.060
  225   2HD   PRO 863          2HD       PRO 863   0.908  -7.086   9.316
  226    H    ASP 864           H        ASP 864  -2.764 -10.004   6.352
  227    HA   ASP 864           HA       ASP 864  -4.262  -9.720   4.652
  228   1HB   ASP 864          1HB       ASP 864  -4.168  -7.163   5.954
  229   2HB   ASP 864          2HB       ASP 864  -4.338  -6.939   4.229
  230    H    PHE 865           H        PHE 865  -1.118  -9.333   4.509
  231    HA   PHE 865           HA       PHE 865  -0.336  -7.812   2.373
  232   1HB   PHE 865          1HB       PHE 865   1.043  -9.362   3.808
  233   2HB   PHE 865          2HB       PHE 865   0.495 -10.687   2.785
  234    HD1  PHE 865           1HD      PHE 865   1.931  -8.525   1.920
  235    HD2  PHE 865           2HD      PHE 865   1.956 -10.086   1.554
  236    HE1  PHE 865           1HE      PHE 865   3.762  -8.051   0.325
  237    HE2  PHE 865           2HE      PHE 865   3.788  -9.612  -0.041
  238    HZ   PHE 865           HZ       PHE 865   4.691  -8.594  -0.656
  239    H    SER 866           H        SER 866  -1.739 -11.112   2.196
  240    HA   SER 866           HA       SER 866  -1.716 -11.786  -0.363
  241   1HB   SER 866          1HB       SER 866  -3.370 -12.536   1.382
  242   2HB   SER 866          2HB       SER 866  -4.256 -11.787   0.865
  243    HG   SER 866           HG       SER 866  -3.942 -12.929  -0.080
  244    H    ARG 867           H        ARG 867  -4.341  -9.609   0.637
  245    HA   ARG 867           HA       ARG 867  -4.781  -8.730  -2.047
  246   1HB   ARG 867          1HB       ARG 867  -5.886  -7.388   0.346
  247   2HB   ARG 867          2HB       ARG 867  -6.591  -7.616  -1.112
  248   1HG   ARG 867          1HG       ARG 867  -7.118  -9.267  -0.109
  249   2HG   ARG 867          2HG       ARG 867  -6.432  -9.720  -0.072
  250   1HD   ARG 867          1HD       ARG 867  -6.426  -9.558   1.242
  251   2HD   ARG 867          2HD       ARG 867  -7.021  -9.158   1.186
  252    HE   ARG 867           HE       ARG 867  -7.561 -10.520   1.295
  253   1HH1  ARG 867          2HH2      ARG 867  -7.129 -10.640   1.555
  254   2HH1  ARG 867          1HH2      ARG 867  -7.738 -11.857   2.060
  255   1HH2  ARG 867          2HH1      ARG 867  -8.365 -12.127   1.962
  256   2HH2  ARG 867          1HH1      ARG 867  -8.443 -12.704   2.292
  257    H    LEU 868           H        LEU 868  -3.482  -7.249   0.940
  258    HA   LEU 868           HA       LEU 868  -3.006  -4.703   0.315
  259   1HB   LEU 868          1HB       LEU 868  -1.254  -6.754   1.580
  260   2HB   LEU 868          2HB       LEU 868  -0.612  -5.169   1.277
  261    HG   LEU 868           HG       LEU 868  -2.766  -5.975   3.079
  262   1HD1  LEU 868          1HD1      LEU 868  -0.829  -4.883   3.727
  263   2HD1  LEU 868          2HD1      LEU 868  -0.935  -4.394   3.750
  264   3HD1  LEU 868          3HD1      LEU 868  -1.192  -4.683   4.020
  265   1HD2  LEU 868          1HD2      LEU 868  -3.293  -3.807   2.400
  266   2HD2  LEU 868          2HD2      LEU 868  -3.244  -3.782   2.094
  267   3HD2  LEU 868          3HD2      LEU 868  -3.476  -3.952   2.214
  268    H    ARG 869           H        ARG 869  -0.998  -7.402  -0.938
  269    HA   ARG 869           HA       ARG 869   0.646  -5.739  -2.569
  270   1HB   ARG 869          1HB       ARG 869   0.934  -8.207  -1.783
  271   2HB   ARG 869          2HB       ARG 869   0.074  -8.593  -3.192
  272   1HG   ARG 869          1HG       ARG 869   1.812  -7.935  -4.244
  273   2HG   ARG 869          2HG       ARG 869   2.003  -6.943  -3.553
  274   1HD   ARG 869          1HD       ARG 869   3.455  -7.952  -3.897
  275   2HD   ARG 869          2HD       ARG 869   3.260  -7.846  -2.685
  276    HE   ARG 869           HE       ARG 869   3.024  -9.589  -2.508
  277   1HH1  ARG 869          2HH2      ARG 869   3.895  -9.135  -4.243
  278   2HH1  ARG 869          1HH2      ARG 869   4.396 -10.584  -4.313
  279   1HH2  ARG 869          2HH1      ARG 869   3.685 -11.504  -2.600
  280   2HH2  ARG 869          1HH1      ARG 869   4.276 -11.935  -3.376
  281    H    ARG 870           H        ARG 870  -1.334  -8.303  -3.996
  282    HA   ARG 870           HA       ARG 870  -1.694  -7.267  -6.461
  283   1HB   ARG 870          1HB       ARG 870  -2.760  -9.340  -5.259
  284   2HB   ARG 870          2HB       ARG 870  -4.054  -8.445  -5.212
  285   1HG   ARG 870          1HG       ARG 870  -4.179  -9.311  -7.101
  286   2HG   ARG 870          2HG       ARG 870  -3.463  -8.270  -7.457
  287   1HD   ARG 870          1HD       ARG 870  -2.402  -9.578  -7.761
  288   2HD   ARG 870          2HD       ARG 870  -2.519  -9.620  -7.035
  289    HE   ARG 870           HE       ARG 870  -3.308 -10.050  -7.563
  290   1HH1  ARG 870          2HH2      ARG 870  -2.011 -10.191  -8.278
  291   2HH1  ARG 870          1HH2      ARG 870  -1.905 -10.874  -8.911
  292   1HH2  ARG 870          2HH1      ARG 870  -3.169 -10.952  -8.400
  293   2HH2  ARG 870          1HH1      ARG 870  -2.566 -11.308  -8.981
  294    H    TYR 871           H        TYR 871  -3.795  -6.515  -3.681
  295    HA   TYR 871           HA       TYR 871  -5.577  -4.800  -4.900
  296   1HB   TYR 871          1HB       TYR 871  -5.552  -5.674  -2.512
  297   2HB   TYR 871          2HB       TYR 871  -4.405  -4.383  -2.155
  298    HD1  TYR 871           1HD      TYR 871  -6.822  -3.828  -2.941
  299    HD2  TYR 871           2HD      TYR 871  -6.151  -3.422  -2.182
  300    HE1  TYR 871           1HE      TYR 871  -8.695  -2.266  -2.591
  301    HE2  TYR 871           2HE      TYR 871  -8.024  -1.859  -1.832
  302    HH   TYR 871           HH       TYR 871 -10.002  -1.208  -1.445
  303    H    PHE 872           H        PHE 872  -2.743  -3.703  -2.983
  304    HA   PHE 872           HA       PHE 872  -2.737  -1.056  -3.715
  305   1HB   PHE 872          1HB       PHE 872  -1.208  -2.289  -2.113
  306   2HB   PHE 872          2HB       PHE 872  -0.238  -2.741  -3.511
  307    HD1  PHE 872           1HD      PHE 872   0.027  -0.661  -3.423
  308    HD2  PHE 872           2HD      PHE 872  -0.205  -0.436  -2.603
  309    HE1  PHE 872           1HE      PHE 872   1.247   1.481  -3.277
  310    HE2  PHE 872           2HE      PHE 872   1.014   1.706  -2.457
  311    HZ   PHE 872           HZ       PHE 872   1.740   2.665  -2.794
  312    H    VAL 873           H        VAL 873  -0.062  -2.871  -5.126
  313    HA   VAL 873           HA       VAL 873   0.428  -1.466  -7.338
  314    HB   VAL 873           HB       VAL 873   1.767  -3.313  -7.241
  315   1HG1  VAL 873          1HG1      VAL 873   0.435  -5.032  -6.225
  316   2HG1  VAL 873          2HG1      VAL 873   0.111  -4.842  -6.214
  317   3HG1  VAL 873          3HG1      VAL 873   0.178  -5.094  -6.487
  318   1HG2  VAL 873          1HG2      VAL 873   0.674  -4.290  -9.164
  319   2HG2  VAL 873          2HG2      VAL 873   0.374  -4.124  -9.167
  320   3HG2  VAL 873          3HG2      VAL 873   0.659  -3.974  -9.314
  321    H    ALA 874           H        ALA 874  -2.390  -3.590  -6.896
  322    HA   ALA 874           HA       ALA 874  -3.327  -3.589  -9.555
  323   1HB   ALA 874          1HB       ALA 874  -4.903  -4.294  -7.840
  324   2HB   ALA 874          2HB       ALA 874  -4.791  -4.343  -7.724
  325   3HB   ALA 874          3HB       ALA 874  -4.890  -4.210  -7.695
  326    H    PHE 875           H        PHE 875  -4.284  -1.465  -6.823
  327    HA   PHE 875           HA       PHE 875  -6.072   0.207  -7.935
  328   1HB   PHE 875          1HB       PHE 875  -3.621   1.124  -6.401
  329   2HB   PHE 875          2HB       PHE 875  -5.145   2.008  -6.563
  330    HD1  PHE 875           1HD      PHE 875  -5.115   0.448  -4.972
  331    HD2  PHE 875           2HD      PHE 875  -5.466   0.045  -5.325
  332    HE1  PHE 875           1HE      PHE 875  -5.993  -0.695  -2.958
  333    HE2  PHE 875           2HE      PHE 875  -6.343  -1.099  -3.311
  334    HZ   PHE 875           HZ       PHE 875  -6.607  -1.469  -2.127
  335    H    ASP 876           H        ASP 876  -2.525   0.395  -8.479
  336    HA   ASP 876           HA       ASP 876  -2.267   0.874 -11.052
  337   1HB   ASP 876          1HB       ASP 876  -3.852   3.104  -9.906
  338   2HB   ASP 876          2HB       ASP 876  -2.540   3.573 -11.000
  339    H    GLY 877           H        GLY 877  -1.173   0.957  -8.061
  340   1HA   GLY 877          1HA       GLY 877   1.017   2.892  -8.479
  341   2HA   GLY 877          2HA       GLY 877   0.640   2.022  -6.980
  342    H    ASP 878           H        ASP 878   2.638   1.089  -6.605
  343    HA   ASP 878           HA       ASP 878   3.273  -1.219  -8.243
  344   1HB   ASP 878          1HB       ASP 878   4.831   1.233  -8.412
  345   2HB   ASP 878          2HB       ASP 878   5.718  -0.129  -8.253
  346    H    LEU 879           H        LEU 879   4.865  -2.600  -7.210
  347    HA   LEU 879           HA       LEU 879   5.396  -1.878  -4.384
  348   1HB   LEU 879          1HB       LEU 879   4.299  -4.447  -5.384
  349   2HB   LEU 879          2HB       LEU 879   4.838  -4.225  -3.886
  350    HG   LEU 879           HG       LEU 879   3.042  -3.366  -4.678
  351   1HD1  LEU 879          1HD1      LEU 879   2.129  -3.638  -3.741
  352   2HD1  LEU 879          2HD1      LEU 879   2.629  -3.557  -3.411
  353   3HD1  LEU 879          3HD1      LEU 879   2.261  -3.266  -3.558
  354   1HD2  LEU 879          1HD2      LEU 879   2.605  -2.552  -4.023
  355   2HD2  LEU 879          2HD2      LEU 879   2.480  -2.344  -3.543
  356   3HD2  LEU 879          3HD2      LEU 879   2.868  -2.327  -4.059
  357    H    VAL 880           H        VAL 880   7.488  -2.081  -3.876
  358    HA   VAL 880           HA       VAL 880   9.201  -3.683  -5.698
  359    HB   VAL 880           HB       VAL 880  10.612  -1.908  -3.888
  360   1HG1  VAL 880          1HG1      VAL 880  11.123  -1.979  -6.295
  361   2HG1  VAL 880          2HG1      VAL 880  11.106  -2.006  -6.274
  362   3HG1  VAL 880          3HG1      VAL 880  11.113  -1.991  -6.326
  363   1HG2  VAL 880          1HG2      VAL 880   8.864  -0.388  -4.765
  364   2HG2  VAL 880          2HG2      VAL 880   9.054  -0.321  -4.821
  365   3HG2  VAL 880          3HG2      VAL 880   8.925  -0.387  -4.962
  366    H    GLN 881           H        GLN 881  10.598  -5.189  -4.818
  367    HA   GLN 881           HA       GLN 881   9.836  -6.370  -2.330
  368   1HB   GLN 881          1HB       GLN 881  12.316  -6.921  -3.991
  369   2HB   GLN 881          2HB       GLN 881  11.523  -8.009  -2.842
  370   1HG   GLN 881          1HG       GLN 881   9.886  -8.513  -4.332
  371   2HG   GLN 881          2HG       GLN 881   9.815  -6.984  -4.987
  372   1HE2  GLN 881          1HE2      GLN 881  10.700  -8.264  -5.911
  373   2HE2  GLN 881          2HE2      GLN 881  11.680  -8.703  -7.060
  374    H    GLU 882           H        GLU 882  10.677  -6.119  -0.328
  375    HA   GLU 882           HA       GLU 882  11.895  -4.012   0.687
  376   1HB   GLU 882          1HB       GLU 882  11.357  -6.057   1.968
  377   2HB   GLU 882          2HB       GLU 882  12.807  -6.839   1.311
  378   1HG   GLU 882          1HG       GLU 882  13.917  -4.559   2.236
  379   2HG   GLU 882          2HG       GLU 882  12.562  -4.700   3.355
  380    H    PHE 883           H        PHE 883  14.043  -6.742  -0.255
  381    HA   PHE 883           HA       PHE 883  16.363  -5.081  -0.352
  382   1HB   PHE 883          1HB       PHE 883  17.466  -7.022  -1.206
  383   2HB   PHE 883          2HB       PHE 883  16.307  -7.551   0.019
  384    HD1  PHE 883           1HD      PHE 883  15.917  -8.107  -2.172
  385    HD2  PHE 883           2HD      PHE 883  15.535  -8.241  -1.975
  386    HE1  PHE 883           1HE      PHE 883  14.905  -9.665  -3.802
  387    HE2  PHE 883           2HE      PHE 883  14.522  -9.799  -3.605
  388    HZ   PHE 883           HZ       PHE 883  14.208 -10.511  -4.519
  389    H    ASP 884           H        ASP 884  13.820  -4.542  -2.113
  390    HA   ASP 884           HA       ASP 884  15.397  -3.723  -4.460
  391   1HB   ASP 884          1HB       ASP 884  12.875  -5.411  -4.573
  392   2HB   ASP 884          2HB       ASP 884  13.593  -4.582  -5.966
  393    H    MET 885           H        MET 885  15.163  -1.586  -3.744
  394    HA   MET 885           HA       MET 885  12.488  -0.466  -4.254
  395   1HB   MET 885          1HB       MET 885  13.180   0.982  -2.060
  396   2HB   MET 885          2HB       MET 885  12.113  -0.428  -2.012
  397   1HG   MET 885          1HG       MET 885  14.327  -1.769  -1.759
  398   2HG   MET 885          2HG       MET 885  15.006  -0.265  -1.353
  399   1HE   MET 885          1HE       MET 885  12.217  -2.441   0.365
  400   2HE   MET 885          2HE       MET 885  11.957  -2.161   0.629
  401   3HE   MET 885          3HE       MET 885  12.100  -2.062  -0.002
  402    H    THR 886           H        THR 886  15.932   0.015  -3.550
  403    HA   THR 886           HA       THR 886  16.830   2.343  -3.799
  404    HB   THR 886           HB       THR 886  18.377   1.824  -5.501
  405    HG1  THR 886           1HG      THR 886  17.226   0.314  -6.927
  406   1HG2  THR 886          1HG2      THR 886  18.455  -0.056  -4.104
  407   2HG2  THR 886          2HG2      THR 886  17.626  -0.550  -4.312
  408   3HG2  THR 886          3HG2      THR 886  18.396  -0.593  -4.928
  409    H    SER 887           H        SER 887  14.902   1.138  -6.591
  410    HA   SER 887           HA       SER 887  14.529   3.930  -7.465
  411   1HB   SER 887          1HB       SER 887  14.507   1.264  -8.711
  412   2HB   SER 887          2HB       SER 887  13.186   2.322  -9.250
  413    HG   SER 887           HG       SER 887  15.373   3.365  -9.480
  414    H    ALA 888           H        ALA 888  13.006   1.509  -5.594
  415    HA   ALA 888           HA       ALA 888  10.310   1.707  -6.136
  416   1HB   ALA 888          1HB       ALA 888  11.234   0.892  -3.955
  417   2HB   ALA 888          2HB       ALA 888  11.026   1.370  -3.662
  418   3HB   ALA 888          3HB       ALA 888  10.644   0.985  -3.915
  419    H    THR 889           H        THR 889   8.822   2.890  -4.329
  420    HA   THR 889           HA       THR 889   9.627   5.734  -4.244
  421    HB   THR 889           HB       THR 889   7.903   4.829  -6.114
  422    HG1  THR 889           1HG      THR 889   7.573   6.997  -6.005
  423   1HG2  THR 889          1HG2      THR 889   6.049   5.184  -4.310
  424   2HG2  THR 889          2HG2      THR 889   5.964   4.981  -4.746
  425   3HG2  THR 889          3HG2      THR 889   6.186   4.729  -4.397
  426    H    HIS 890           H        HIS 890   7.428   3.168  -3.095
  427    HA   HIS 890           HA       HIS 890   7.302   4.628  -0.516
  428   1HB   HIS 890          1HB       HIS 890   5.175   3.201  -2.060
  429   2HB   HIS 890          2HB       HIS 890   5.046   3.418  -0.340
  430    HD1  HIS 890           1HD      HIS 890   5.793   5.877  -3.101
  431    HD2  HIS 890           2HD      HIS 890   3.634   5.378   0.098
  432    HE1  HIS 890           1HE      HIS 890   4.501   8.011  -2.879
  433    H    VAL 891           H        VAL 891   6.963   3.213   1.370
  434    HA   VAL 891           HA       VAL 891   7.620   0.379   0.965
  435    HB   VAL 891           HB       VAL 891   9.455   0.639   2.738
  436   1HG1  VAL 891          1HG1      VAL 891  10.338   0.975   0.529
  437   2HG1  VAL 891          2HG1      VAL 891  10.174   1.111   0.356
  438   3HG1  VAL 891          3HG1      VAL 891  10.361   1.246   0.506
  439   1HG2  VAL 891          1HG2      VAL 891   9.539   3.080   2.744
  440   2HG2  VAL 891          2HG2      VAL 891   9.591   3.124   2.643
  441   3HG2  VAL 891          3HG2      VAL 891   9.466   3.111   2.650
  442    H    LEU 892           H        LEU 892   6.378  -0.777   2.304
  443    HA   LEU 892           HA       LEU 892   4.805   0.556   4.343
  444   1HB   LEU 892          1HB       LEU 892   4.484  -1.667   2.720
  445   2HB   LEU 892          2HB       LEU 892   4.752  -2.365   4.325
  446    HG   LEU 892           HG       LEU 892   3.011  -0.075   4.516
  447   1HD1  LEU 892          1HD1      LEU 892   2.007  -1.134   2.638
  448   2HD1  LEU 892          2HD1      LEU 892   1.945  -1.531   2.695
  449   3HD1  LEU 892          3HD1      LEU 892   1.686  -1.259   2.853
  450   1HD2  LEU 892          1HD2      LEU 892   2.311  -2.304   5.466
  451   2HD2  LEU 892          2HD2      LEU 892   2.652  -2.257   5.569
  452   3HD2  LEU 892          3HD2      LEU 892   2.390  -2.064   5.714
  453    H    GLY 893           H        GLY 893   5.377   0.810   6.399
  454   1HA   GLY 893          1HA       GLY 893   6.505   0.497   8.335
  455   2HA   GLY 893          2HA       GLY 893   6.635  -1.105   7.976
  456    H    SER 894           H        SER 894   8.689   1.220   7.933
  457    HA   SER 894           HA       SER 894  10.710   1.663   8.255
  458   1HB   SER 894          1HB       SER 894  10.691  -1.034   7.192
  459   2HB   SER 894          2HB       SER 894  12.100  -0.192   7.500
  460    HG   SER 894           HG       SER 894  10.870  -0.775   9.327
  461    H    ARG 895           H        ARG 895  12.648   1.867   6.682
  462    HA   ARG 895           HA       ARG 895  11.717   2.169   3.899
  463   1HB   ARG 895          1HB       ARG 895  12.784   4.447   3.853
  464   2HB   ARG 895          2HB       ARG 895  11.311   4.351   4.840
  465   1HG   ARG 895          1HG       ARG 895  12.530   4.458   6.829
  466   2HG   ARG 895          2HG       ARG 895  13.967   3.891   6.112
  467   1HD   ARG 895          1HD       ARG 895  13.801   6.018   5.047
  468   2HD   ARG 895          2HD       ARG 895  13.035   6.448   5.907
  469    HE   ARG 895           HE       ARG 895  14.642   5.823   6.660
  470   1HH1  ARG 895          2HH2      ARG 895  14.057   7.664   5.914
  471   2HH1  ARG 895          1HH2      ARG 895  15.010   8.652   6.544
  472   1HH2  ARG 895          2HH1      ARG 895  15.900   7.127   7.492
  473   2HH2  ARG 895          1HH1      ARG 895  16.061   8.345   7.443
  474    H    ASP 896           H        ASP 896  14.287   1.978   6.323
  475    HA   ASP 896           HA       ASP 896  16.655   2.196   5.382
  476   1HB   ASP 896          1HB       ASP 896  16.544   0.578   7.037
  477   2HB   ASP 896          2HB       ASP 896  15.541  -0.278   6.361
  478    H    LYS 897           H        LYS 897  15.232  -0.877   4.215
  479    HA   LYS 897           HA       LYS 897  16.764  -1.440   2.107
  480   1HB   LYS 897          1HB       LYS 897  14.147  -1.652   1.041
  481   2HB   LYS 897          2HB       LYS 897  15.094  -2.912   1.862
  482   1HG   LYS 897          1HG       LYS 897  13.134  -2.776   3.162
  483   2HG   LYS 897          2HG       LYS 897  14.288  -1.767   4.057
  484   1HD   LYS 897          1HD       LYS 897  13.356   0.191   2.626
  485   2HD   LYS 897          2HD       LYS 897  12.003  -0.905   2.272
  486   1HE   LYS 897          1HE       LYS 897  12.205  -1.211   4.969
  487   2HE   LYS 897          2HE       LYS 897  12.728   0.463   4.798
  488   1HZ   LYS 897          1HZ       LYS 897  10.427   0.145   4.335
  489   2HZ   LYS 897          2HZ       LYS 897  10.508   0.348   4.091
  490   3HZ   LYS 897          3HZ       LYS 897  10.434   0.041   4.025
  491    H    ASN 898           H        ASN 898  14.480   1.271   2.248
  492    HA   ASN 898           HA       ASN 898  15.870   2.555   0.042
  493   1HB   ASN 898          1HB       ASN 898  13.791   0.935  -0.678
  494   2HB   ASN 898          2HB       ASN 898  13.001   2.430  -0.504
  495   1HD2  ASN 898          1HD2      ASN 898  12.851   2.831  -2.750
  496   2HD2  ASN 898          2HD2      ASN 898  13.998   3.104  -3.798
  497    HA   PRO 899           HA       PRO 899  14.393   5.502   3.145
  498   1HB   PRO 899          1HB       PRO 899  16.450   7.259   2.858
  499   2HB   PRO 899          2HB       PRO 899  16.651   5.704   3.723
  500   1HG   PRO 899          1HG       PRO 899  17.310   6.293   0.828
  501   2HG   PRO 899          2HG       PRO 899  18.383   5.555   2.058
  502   1HD   PRO 899          1HD       PRO 899  16.954   4.026   0.321
  503   2HD   PRO 899          2HD       PRO 899  17.134   3.529   2.028
  504    H    ALA 900           H        ALA 900  14.872   5.521  -0.252
  505    HA   ALA 900           HA       ALA 900  13.947   8.281  -0.611
  506   1HB   ALA 900          1HB       ALA 900  14.631   7.129  -2.678
  507   2HB   ALA 900          2HB       ALA 900  14.962   7.210  -2.494
  508   3HB   ALA 900          3HB       ALA 900  14.849   6.841  -2.535
  509    H    ALA 901           H        ALA 901  12.527   5.386   0.187
  510    HA   ALA 901           HA       ALA 901  10.138   5.780  -1.499
  511   1HB   ALA 901          1HB       ALA 901  10.328   3.607  -0.694
  512   2HB   ALA 901          2HB       ALA 901  10.740   3.562  -0.359
  513   3HB   ALA 901          3HB       ALA 901  10.245   3.621  -0.172
  514    H    GLN 902           H        GLN 902   8.259   4.948   0.309
  515    HA   GLN 902           HA       GLN 902   8.170   7.090   2.299
  516   1HB   GLN 902          1HB       GLN 902   6.189   6.116   0.334
  517   2HB   GLN 902          2HB       GLN 902   5.570   6.514   1.894
  518   1HG   GLN 902          1HG       GLN 902   7.109   8.250   0.067
  519   2HG   GLN 902          2HG       GLN 902   5.451   8.426   0.587
  520   1HE2  GLN 902          1HE2      GLN 902   5.990   7.722   3.313
  521   2HE2  GLN 902          2HE2      GLN 902   6.867   9.033   4.021
  522    H    GLN 903           H        GLN 903   7.860   6.532   4.383
  523    HA   GLN 903           HA       GLN 903   7.646   3.674   4.990
  524   1HB   GLN 903          1HB       GLN 903   8.343   6.101   6.512
  525   2HB   GLN 903          2HB       GLN 903   7.928   4.748   7.344
  526   1HG   GLN 903          1HG       GLN 903   9.777   3.902   6.975
  527   2HG   GLN 903          2HG       GLN 903   9.737   4.100   5.341
  528   1HE2  GLN 903          1HE2      GLN 903  10.400   5.755   4.659
  529   2HE2  GLN 903          2HE2      GLN 903  11.346   6.841   5.535
  530    H    VAL 904           H        VAL 904   5.374   3.801   3.999
  531    HA   VAL 904           HA       VAL 904   3.363   5.021   5.743
  532    HB   VAL 904           HB       VAL 904   2.044   4.902   3.920
  533   1HG1  VAL 904          1HG1      VAL 904   3.916   4.653   2.356
  534   2HG1  VAL 904          2HG1      VAL 904   4.048   4.741   2.491
  535   3HG1  VAL 904          3HG1      VAL 904   4.054   4.534   2.459
  536   1HG2  VAL 904          1HG2      VAL 904   2.057   2.487   3.510
  537   2HG2  VAL 904          2HG2      VAL 904   2.157   2.460   3.472
  538   3HG2  VAL 904          3HG2      VAL 904   2.134   2.450   3.579
  539    H    SER 905           H        SER 905   1.382   3.524   6.222
  540    HA   SER 905           HA       SER 905   2.395   0.895   7.167
  541   1HB   SER 905          1HB       SER 905   1.657   2.223   9.014
  542   2HB   SER 905          2HB       SER 905   1.110   2.443   8.868
  543    HG   SER 905           HG       SER 905   1.376   2.254   9.380
  544    HA   PRO 906           HA       PRO 906  -1.408  -0.894   5.855
  545   1HB   PRO 906          1HB       PRO 906  -2.703  -1.956   7.999
  546   2HB   PRO 906          2HB       PRO 906  -1.091  -2.540   7.483
  547   1HG   PRO 906          1HG       PRO 906  -1.701  -0.499   9.630
  548   2HG   PRO 906          2HG       PRO 906  -0.679  -1.960   9.782
  549   1HD   PRO 906          1HD       PRO 906   0.404   0.476   9.251
  550   2HD   PRO 906          2HD       PRO 906   1.030  -0.985   8.440
  551    H    GLU 907           H        GLU 907  -1.759   1.429   8.501
  552    HA   GLU 907           HA       GLU 907  -4.582   1.843   8.137
  553   1HB   GLU 907          1HB       GLU 907  -2.469   3.125   9.657
  554   2HB   GLU 907          2HB       GLU 907  -3.746   3.979   9.408
  555   1HG   GLU 907          1HG       GLU 907  -4.499   2.876  10.963
  556   2HG   GLU 907          2HG       GLU 907  -4.569   1.848  10.255
  557    H    TRP 908           H        TRP 908  -1.648   3.051   6.627
  558    HA   TRP 908           HA       TRP 908  -2.769   5.426   5.505
  559   1HB   TRP 908          1HB       TRP 908  -0.368   5.042   5.713
  560   2HB   TRP 908          2HB       TRP 908  -0.473   3.659   4.621
  561    HD1  TRP 908           HD       TRP 908  -0.763   7.478   4.619
  562    HE1  TRP 908           1HE      TRP 908  -0.274   8.374   2.290
  563    HE3  TRP 908           3HE      TRP 908  -0.390   3.042   2.111
  564    HZ2  TRP 908           2HZ      TRP 908   0.219   7.305  -0.348
  565    HZ3  TRP 908           3HZ      TRP 908   0.089   3.021  -0.305
  566    HH2  TRP 908           HH       TRP 908   0.396   5.138  -1.547
  567    H    ILE 909           H        ILE 909  -2.274   2.126   4.198
  568    HA   ILE 909           HA       ILE 909  -3.287   2.512   1.642
  569    HB   ILE 909           HB       ILE 909  -3.086   0.218   3.542
  570   1HG1  ILE 909          1HG1      ILE 909  -2.357  -0.261   0.791
  571   2HG1  ILE 909          2HG1      ILE 909  -1.684   1.295   1.316
  572   1HG2  ILE 909          1HG2      ILE 909  -4.791  -0.418   1.927
  573   2HG2  ILE 909          2HG2      ILE 909  -4.799  -0.291   1.800
  574   3HG2  ILE 909          3HG2      ILE 909  -4.712  -0.446   1.768
  575   1HD1  ILE 909          1HD1      ILE 909  -0.604  -0.653   2.375
  576   2HD1  ILE 909          2HD1      ILE 909  -0.664  -0.302   2.776
  577   3HD1  ILE 909          3HD1      ILE 909  -0.967  -0.744   2.759
  578    H    TRP 910           H        TRP 910  -5.101   1.546   4.596
  579    HA   TRP 910           HA       TRP 910  -7.649   1.500   3.393
  580   1HB   TRP 910          1HB       TRP 910  -7.051   2.319   6.232
  581   2HB   TRP 910          2HB       TRP 910  -8.503   1.537   5.611
  582    HD1  TRP 910           HD       TRP 910  -5.829   0.710   7.710
  583    HE1  TRP 910           1HE      TRP 910  -5.183  -1.745   7.682
  584    HE3  TRP 910           3HE      TRP 910  -8.137  -0.672   3.369
  585    HZ2  TRP 910           2HZ      TRP 910  -5.609  -4.039   5.987
  586    HZ3  TRP 910           3HZ      TRP 910  -7.995  -2.997   2.581
  587    HH2  TRP 910           HH       TRP 910  -6.738  -4.688   3.874
  588    H    ALA 911           H        ALA 911  -6.270   4.079   5.485
  589    HA   ALA 911           HA       ALA 911  -8.245   5.984   5.047
  590   1HB   ALA 911          1HB       ALA 911  -6.102   6.790   5.959
  591   2HB   ALA 911          2HB       ALA 911  -6.083   6.697   5.980
  592   3HB   ALA 911          3HB       ALA 911  -6.047   6.731   5.897
  593    H    CYS 912           H        CYS 912  -5.461   5.092   3.037
  594    HA   CYS 912           HA       CYS 912  -5.723   7.291   1.215
  595   1HB   CYS 912          1HB       CYS 912  -4.322   4.748   0.945
  596   2HB   CYS 912          2HB       CYS 912  -4.203   5.829  -0.039
  597    HG   CYS 912           HG       CYS 912  -3.390   6.299   1.783
  598    H    ILE 913           H        ILE 913  -6.260   3.849   0.576
  599    HA   ILE 913           HA       ILE 913  -7.654   4.005  -1.731
  600    HB   ILE 913           HB       ILE 913  -7.383   2.119  -0.569
  601   1HG1  ILE 913          1HG1      ILE 913  -9.106   1.889  -0.883
  602   2HG1  ILE 913          2HG1      ILE 913  -8.369   2.151  -1.617
  603   1HG2  ILE 913          1HG2      ILE 913  -8.487   1.633   0.661
  604   2HG2  ILE 913          2HG2      ILE 913  -8.141   1.869   0.468
  605   3HG2  ILE 913          3HG2      ILE 913  -8.392   1.620   0.670
  606   1HD1  ILE 913          1HD1      ILE 913  -8.387  -0.046  -0.683
  607   2HD1  ILE 913          2HD1      ILE 913  -8.739  -0.141  -0.852
  608   3HD1  ILE 913          3HD1      ILE 913  -8.414  -0.113  -1.075
  609    H    ARG 914           H        ARG 914  -8.978   4.351   1.505
  610    HA   ARG 914           HA       ARG 914 -11.649   4.638   0.648
  611   1HB   ARG 914          1HB       ARG 914 -10.726   4.070   2.969
  612   2HB   ARG 914          2HB       ARG 914 -10.483   5.785   3.127
  613   1HG   ARG 914          1HG       ARG 914 -12.911   5.036   2.564
  614   2HG   ARG 914          2HG       ARG 914 -12.840   4.840   3.498
  615   1HD   ARG 914          1HD       ARG 914 -12.351   6.052   3.326
  616   2HD   ARG 914          2HD       ARG 914 -12.999   6.118   2.946
  617    HE   ARG 914           HE       ARG 914 -13.963   6.397   3.658
  618   1HH1  ARG 914          2HH2      ARG 914 -13.240   6.579   4.166
  619   2HH1  ARG 914          1HH2      ARG 914 -14.156   7.206   4.962
  620   1HH2  ARG 914          2HH1      ARG 914 -15.174   7.224   4.710
  621   2HH2  ARG 914          1HH1      ARG 914 -15.259   7.573   5.272
  622    H    LYS 915           H        LYS 915  -8.992   6.881   1.147
  623    HA   LYS 915           HA       LYS 915 -10.603   9.214   0.844
  624   1HB   LYS 915          1HB       LYS 915  -7.645   8.692   1.044
  625   2HB   LYS 915          2HB       LYS 915  -8.310  10.299   0.761
  626   1HG   LYS 915          1HG       LYS 915  -9.259   8.575   3.040
  627   2HG   LYS 915          2HG       LYS 915  -7.845   9.617   3.208
  628   1HD   LYS 915          1HD       LYS 915  -9.127  11.567   2.748
  629   2HD   LYS 915          2HD       LYS 915 -10.514  10.618   2.208
  630   1HE   LYS 915          1HE       LYS 915 -10.980  10.771   4.415
  631   2HE   LYS 915          2HE       LYS 915 -10.132   9.926   4.733
  632   1HZ   LYS 915          1HZ       LYS 915  -9.423  11.413   5.054
  633   2HZ   LYS 915          2HZ       LYS 915  -9.732  11.602   5.084
  634   3HZ   LYS 915          3HZ       LYS 915  -9.844  11.367   5.490
  635    H    ARG 916           H        ARG 916  -9.387   6.883  -1.238
  636    HA   ARG 916           HA       ARG 916  -9.223   6.762  -3.506
  637   1HB   ARG 916          1HB       ARG 916 -11.135   8.897  -3.027
  638   2HB   ARG 916          2HB       ARG 916 -10.375   9.012  -4.519
  639   1HG   ARG 916          1HG       ARG 916 -11.740   7.013  -4.398
  640   2HG   ARG 916          2HG       ARG 916 -11.758   6.991  -4.466
  641   1HD   ARG 916          1HD       ARG 916 -11.397   6.859  -4.394
  642   2HD   ARG 916          2HD       ARG 916 -11.202   6.645  -4.231
  643    HE   ARG 916           HE       ARG 916 -12.265   8.683  -4.209
  644   1HH1  ARG 916          2HH2      ARG 916 -12.437   6.894  -4.641
  645   2HH1  ARG 916          1HH2      ARG 916 -13.409   7.693  -4.776
  646   1HH2  ARG 916          2HH1      ARG 916 -13.548   9.739  -4.386
  647   2HH2  ARG 916          1HH1      ARG 916 -14.042   9.315  -4.630
  648    H    ARG 917           H        ARG 917  -7.624   8.900  -1.625
  649    HA   ARG 917           HA       ARG 917  -5.781   9.569  -3.812
  650   1HB   ARG 917          1HB       ARG 917  -5.809  11.894  -2.753
  651   2HB   ARG 917          2HB       ARG 917  -6.938  11.582  -3.724
  652   1HG   ARG 917          1HG       ARG 917  -7.750  11.475  -1.469
  653   2HG   ARG 917          2HG       ARG 917  -7.626  12.035  -1.431
  654   1HD   ARG 917          1HD       ARG 917  -7.384  11.791  -2.766
  655   2HD   ARG 917          2HD       ARG 917  -7.573  10.963  -2.883
  656    HE   ARG 917           HE       ARG 917  -8.641  12.754  -1.353
  657   1HH1  ARG 917          2HH2      ARG 917  -8.043  12.387  -3.853
  658   2HH1  ARG 917          1HH2      ARG 917  -8.862  13.453  -3.930
  659   1HH2  ARG 917          2HH1      ARG 917  -9.722  14.163  -1.456
  660   2HH2  ARG 917          1HH1      ARG 917  -9.820  14.466  -2.564
  661    H    LEU 918           H        LEU 918  -3.805   9.156  -3.115
  662    HA   LEU 918           HA       LEU 918  -3.038   7.982  -0.795
  663   1HB   LEU 918          1HB       LEU 918  -1.551   9.799  -2.690
  664   2HB   LEU 918          2HB       LEU 918  -0.744   9.116  -1.264
  665    HG   LEU 918           HG       LEU 918  -0.369   7.337  -2.607
  666   1HD1  LEU 918          1HD1      LEU 918  -2.450   6.332  -1.998
  667   2HD1  LEU 918          2HD1      LEU 918  -2.514   6.426  -1.973
  668   3HD1  LEU 918          3HD1      LEU 918  -2.535   6.361  -2.072
  669   1HD2  LEU 918          1HD2      LEU 918  -1.582   8.030  -4.482
  670   2HD2  LEU 918          2HD2      LEU 918  -1.719   7.663  -4.528
  671   3HD2  LEU 918          3HD2      LEU 918  -1.970   7.957  -4.477
  672    H    VAL 919           H        VAL 919  -2.975   8.545   1.292
  673    HA   VAL 919           HA       VAL 919  -3.255  11.414   1.951
  674    HB   VAL 919           HB       VAL 919  -4.406  10.743   3.814
  675   1HG1  VAL 919          1HG1      VAL 919  -5.382   8.992   2.503
  676   2HG1  VAL 919          2HG1      VAL 919  -5.236   8.917   2.304
  677   3HG1  VAL 919          3HG1      VAL 919  -5.229   8.792   2.528
  678   1HG2  VAL 919          1HG2      VAL 919  -2.827   8.671   4.273
  679   2HG2  VAL 919          2HG2      VAL 919  -2.950   9.154   4.730
  680   3HG2  VAL 919          3HG2      VAL 919  -3.400   8.651   4.642
  681    H    ALA 920           H        ALA 920  -2.287  11.333   4.571
  682    HA   ALA 920           HA       ALA 920   0.524  11.643   4.096
  683   1HB   ALA 920          1HB       ALA 920  -0.318  12.283   6.259
  684   2HB   ALA 920          2HB       ALA 920  -0.508  12.234   6.291
  685   3HB   ALA 920          3HB       ALA 920  -0.362  12.130   6.377
  686    HA   PRO 921           HA       PRO 921   1.402   7.297   4.668
  687   1HB   PRO 921          1HB       PRO 921   4.005   7.409   3.880
  688   2HB   PRO 921          2HB       PRO 921   2.656   7.584   2.714
  689   1HG   PRO 921          1HG       PRO 921   4.212   9.800   4.070
  690   2HG   PRO 921          2HG       PRO 921   3.903   9.606   2.317
  691   1HD   PRO 921          1HD       PRO 921   2.331  11.198   3.866
  692   2HD   PRO 921          2HD       PRO 921   1.606  10.177   2.591
  693    H    CYS 922           H        CYS 922   1.932   6.348   6.558
  694    HA   CYS 922           HA       CYS 922   3.749   7.040   8.329
  695   1HB   CYS 922          1HB       CYS 922   2.702   7.658   8.702
  696   2HB   CYS 922          2HB       CYS 922   2.700   7.536   8.914
  697    HG   CYS 922           HG       CYS 922   3.414   7.449   9.900