*HEADER   FIMBRIAL PROTEIN                        05-OCT-95   1PAN    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: PAO PILIN, TRANS;                                
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 DOMAIN: RESIDUES 128 - 144 (ACE-ACKSTQDPMFTPKGCDN-OH);     
*COMPND  5 SYNONYM: FIMBRIAL PROTEIN;                                 
*COMPND  6 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;               
*SOURCE  4 STRAIN: O                                                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES                 
*REVDAT  1   29-JAN-96 1PAN    0                                      


!BIOSYM restraint 1
! pao_128-144.rstrnt 
! contains replacement data for 1PAN-MR and 1PAO
! pseudo-atom corrected
! stereosp assign for CYS_129, SER_131, GLN_133, ASP_134, PRO_135, PRO_139, GLY_141, CYS_142 and ASP_143
! CYS_129:HB1=HBS,HB2=HBR; CYS_142:HB1=HBR,HB2=HBS
! SER_131:HB1=HBR,HB2=HBS; GLN_133:HB1=HBR,HB2=HBS
! ASP_134:HB1=HBR,HB2=HBS; ASP_143:HB1=HBR,HB2=HBS
! PRO_135:HB1=HBR,HB2=HBS,HD1=HDS,HD2=HDR.
! PRO_139:HB1=HBR,HB2=HBS,HD1=HDS,HD2=HDR.
! GLY_141:HA1=HAR, HA2=HAS
#chiral
1:ALA_128:CA       S
1:CYS_129:CA       R
1:LYS_130:CA       S
1:SER_131:CA       S
1:THR_132:CB       R
1:THR_132:CA       S
1:GLN_133:CA       S
1:ASP_134:CA       S
1:PRO_135:CA       S
1:MET_136:CA       S
1:PHE_137:CA       S
1:THR_138:CA       S
1:THR_138:CB       R
1:PRO_139:CA       S
1:LYS_140:CA       S
1:CYS_142:CA       R
1:ASP_143:CA       S
1:ASN_144:CA       S
!
#distance
1:ASP_134:O         1:PHE_137:HN         1.800  2.500 10.00 10.00 1000.000
1:ASP_134:O         1:PHE_137:N          1.800  3.000 10.00 10.00 1000.000
1:PRO_139:O         1:CYS_142:HN         1.800  2.500 10.00 10.00 1000.000
1:PRO_139:O         1:CYS_142:N          1.800  3.000 10.00 10.00 1000.000
!
#NOE_distance
1:ASP_134:HN       1:PHE_137:HB*      -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:ASP_134:HBR      -1.000  4.000  4.000  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:ASP_134:HBS      -1.000  3.000  3.000  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:THR_132:HG2*     -1.000  7.700  7.700  10.00  10.00  1000.000  0.00
1:PHE_137:HZ       1:THR_132:HG2*     -1.000  6.160  5.960  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:THR_132:HG2*     -1.000  7.000  6.800  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:ASP_134:HBS      -1.000  5.000  4.630  10.00  10.00  1000.000  0.00
1:PHE_137:HB*      1:ASP_134:HBS      -1.000  3.500  3.300  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:ASP_134:HBR       2.300  6.500  6.230  10.00  10.00  1000.000  0.00
1:PHE_137:HB*      1:ASP_134:HBR       2.300  6.000  5.800  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:PHE_137:HN       -1.000  4.000  3.300  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:CYS_129:HN       -1.000  4.400  4.200  10.00  10.00  1000.000  0.00
1:ALA_128:HN       1:CYS_129:HN       -1.000  4.300  4.100  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:GLY_141:HN       -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:GLN_133:HN       -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:GLN_133:HN       -1.000  4.000  3.300  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:SER_131:HN       -1.000  4.400  4.200  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:GLY_141:HN       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:ASP_143:HN       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASN_144:HN       1:ASP_143:HN       -1.000  4.000  3.900  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:MET_136:HN       -1.000  2.900  2.900  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:PRO_139:HDS      -1.000  4.500  4.450  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:PRO_139:HDR      -1.000  4.500  3.920  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:PRO_135:HA       -1.000  8.660  8.660  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:THR_132:HB       -1.000  3.500  3.400  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:GLY_141:HAS       2.700  3.200  3.100  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:GLY_141:HAR      -1.000  3.600  3.300  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:LYS_140:HA       -1.000  4.000  5.000  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:PRO_135:HDR      -1.000  5.350  5.250  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:SER_131:HBR      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:SER_131:HBS      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:THR_132:HB       -1.000  4.560  4.560  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:THR_138:HB       -1.000  5.390  5.390  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:THR_138:HA       -1.000  4.400  4.200  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:PRO_135:HDR      -1.000  8.290  8.190  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:SER_131:HBR      -1.000  6.300  6.000  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:SER_131:HBS      -1.000  5.070  4.770  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:PRO_135:HA       -1.000  4.000  4.000  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:PRO_135:HA       -1.000  4.000  3.300  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:MET_136:HA       -1.000  3.600  3.300  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:PRO_135:HDR      -1.000  4.340  4.340  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:CYS_129:HA       -1.000  3.300  2.970  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:ASP_143:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:CYS_142:HA       -1.000  3.600  3.600  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:ALA_128:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:GLY_141:HN       1:LYS_140:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:GLY_141:HN       1:GLY_141:HAR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:GLY_141:HN       1:GLY_141:HAS      -1.000  3.100  3.000  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:SER_131:HBR      -1.000  3.000  2.900  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:SER_131:HBS      -1.000  3.800  3.740  10.00  10.00  1000.000  0.00
1:ALA_128:HN       1:ALA_128:HA       -1.000  3.300  2.990  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:LYS_130:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:LYS_130:HA        2.700  3.300  3.300  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:SER_131:HA        2.700  3.300  3.300  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:CYS_129:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:LYS_140:HA       -1.000  3.300  2.890  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:PRO_139:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:THR_132:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:GLN_133:HA       -1.000  3.300  2.960  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:THR_132:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:GLN_133:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:SER_131:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:CYS_142:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:ASP_134:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASN_144:HN       1:ASN_144:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:ASN_144:HN       1:ASP_143:HA       -1.000  3.600  3.600  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:MET_136:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:PHE_137:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:THR_138:HB       -1.000  3.790  3.790  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:THR_138:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:PHE_137:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:MET_136:HB*      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:PRO_135:HG*      -1.000  6.600  6.300  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:ALA_128:HB*      -1.000  4.800  4.800  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:ACE_127:HA*      -1.000  5.700  5.700  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:LYS_130:HD*      -1.000  5.120  4.920  10.00  10.00  1000.000  0.00
1:GLY_141:HN       1:LYS_140:HB*      -1.000  4.370  4.370  10.00  10.00  1000.000  0.00
1:GLY_141:HN       1:PRO_139:HBR       2.300  6.000  5.720  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:LYS_130:HB2      -1.000  3.600  3.600  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:THR_132:HG2*     -1.000  7.360  6.960  10.00  10.00  1000.000  0.00
1:ALA_128:HN       1:ALA_128:HB*      -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:LYS_130:HG*      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:LYS_130:HD*      -1.000  5.300  5.000  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:LYS_130:HB1      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:LYS_130:HB1      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:LYS_130:HB2      -1.000  4.200  4.100  10.00  10.00  1000.000  0.00
1:ALA_128:HN       1:ACE_127:HA*      -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:THR_138:HG2*     -1.000  5.770  5.570  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:LYS_140:HG*      -1.000  4.490  4.490  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:LYS_140:HD*       2.300  6.000  6.000  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:LYS_140:HB*      -1.000  3.800  3.800  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:PRO_139:HG*      -1.000  5.220  5.120  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:THR_132:HG2*     -1.000  5.260  5.260  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:GLN_133:HBR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:THR_132:HG2*     -1.000  4.760  4.760  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:LYS_130:HG*      -1.000  6.800  6.600  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:GLN_133:HBR      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:THR_138:HG2*     -1.000  5.230  5.230  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:MET_136:HB*      -1.000  4.430  4.430  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:GLN_133:HG*       2.300  7.340  7.040  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:PRO_135:HBR      -1.000  3.500  3.310  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:MET_136:HG*      -1.000  4.590  4.490  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:ASP_134:HBR      -1.000  3.200  2.900  10.00  10.00  1000.000  0.00
1:MET_136:HN       1:ASP_134:HBS      -1.000  4.000  4.000  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:ASP_143:HBR      -1.000  4.000  3.670  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:ASP_143:HBS      -1.000  2.800  2.700  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:CYS_142:HBR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:CYS_129:HBS      -1.000  3.300  2.890  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:CYS_129:HBR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:CYS_142:HBS      -1.000  4.000  3.690  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:CYS_129:HBS      -1.000  5.000  4.450  10.00  10.00  1000.000  0.00
1:LYS_130:HN       1:CYS_129:HBR      -1.000  4.000  3.570  10.00  10.00  1000.000  0.00
1:SER_131:HN       1:LYS_130:HE*      -1.000  5.410  5.110  10.00  10.00  1000.000  0.00
1:LYS_140:HN       1:PRO_139:HBR      -1.000  3.000  2.900  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:GLN_133:HBS      -1.000  3.850  3.640  10.00  10.00  1000.000  0.00
1:GLN_133:HN       1:GLN_133:HG*      -1.000  4.450  4.450  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:GLN_133:HBS      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:GLN_133:HG*      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:THR_132:HN       1:GLN_133:HG*      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:ASP_134:HBR      -1.000  3.950  3.620  10.00  10.00  1000.000  0.00
1:ASP_134:HN       1:ASP_134:HBS      -1.000  2.700  2.770  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:CYS_142:HBS      -1.000  3.300  2.920  10.00  10.00  1000.000  0.00
1:CYS_142:HN       1:CYS_142:HBR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASN_144:HN       1:ASN_144:HB1      -1.000  3.840  3.840  10.00  10.00  1000.000  0.00
1:ASN_144:HN       1:ASN_144:HB2      -1.000  4.000  3.700  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:PRO_135:HBR      -1.000  5.500  5.500  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:MET_136:HE*      -1.000  7.580  7.380  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:PHE_137:HB*      -1.000  3.700  3.700  10.00  10.00  1000.000  0.00
1:THR_138:HN       1:PHE_137:HB*      -1.000  4.300  4.300  10.00  10.00  1000.000  0.00
1:PHE_137:HN       1:PHE_137:HD*      -1.000  5.300  5.300  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PHE_137:HD*      -1.000  6.700  6.700  10.00  10.00  1000.000  0.00
1:PHE_137:HZ       1:PHE_137:HD*      -1.000  5.900  5.600  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:THR_138:HB       -1.000  6.510  6.410  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PRO_139:HDR       2.300  6.000  6.000  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:PRO_139:HDR       2.300  5.000  5.000  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PRO_139:HDS       2.300  7.000  6.000  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:PRO_139:HDS       2.300  6.000  5.000  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PRO_139:HA       -1.000  5.900  5.600  10.00  10.00  1000.000  0.00
1:PHE_137:HZ       1:PRO_139:HA       -1.000  4.070  4.070  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:PHE_137:HA       -1.000  4.700  4.700  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:THR_138:HA       -1.000  5.900  5.600  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:THR_138:HG2*     -1.000  7.430  7.230  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PRO_139:HG*      -1.000  8.000  8.000  10.00  10.00  1000.000  0.00
1:PHE_137:HZ       1:PRO_139:HG*      -1.000  7.080  6.780  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PRO_139:HBS      -1.000  7.300  7.300  10.00  10.00  1000.000  0.00
1:PHE_137:HZ       1:PRO_139:HBS      -1.000  6.100  5.900  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:PRO_139:HBS       2.300  6.500  6.500  10.00  10.00  1000.000  0.00
1:PHE_137:HE*      1:PHE_137:HB*      -1.000  6.300  6.300  10.00  10.00  1000.000  0.00
1:PHE_137:HD*      1:PHE_137:HB*      -1.000  5.700  5.700  10.00  10.00  1000.000  0.00
1:CYS_129:HBS      1:CYS_129:HBR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_142:HBR      1:CYS_142:HBS      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASN_144:HB1      1:ASN_144:HB2      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASP_134:HBR      1:ASP_134:HBS      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:GLN_133:HBR      1:GLN_133:HBS      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PRO_135:HBR      1:PRO_135:HBS      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:PRO_139:HBR      1:PRO_139:HBS      -1.000  5.000  5.000  10.00  10.00  1000.000  0.00
1:PRO_135:HG*      1:PRO_135:HBS      -1.000  6.900  6.600  10.00  10.00  1000.000  0.00
1:MET_136:HB*      1:MET_136:HE*      -1.000  8.700  8.400  10.00  10.00  1000.000  0.00
1:PRO_139:HG*      1:PRO_139:HBS      -1.000  6.900  6.600  10.00  10.00  1000.000  0.00
1:GLN_133:HBR      1:GLN_133:HG*      -1.000  6.900  6.600  10.00  10.00  1000.000  0.00
1:GLN_133:HBS      1:GLN_133:HG*      -1.000  3.700  3.700  10.00  10.00  1000.000  0.00
1:MET_136:HG*      1:MET_136:HE*      -1.000  5.200  5.200  10.00  10.00  1000.000  0.00
1:MET_136:HB*      1:MET_136:HG*      -1.000  5.600  5.300  10.00  10.00  1000.000  0.00
1:LYS_140:HE*      1:LYS_140:HD*      -1.000  8.200  7.900  10.00  10.00  1000.000  0.00
1:LYS_130:HE*      1:LYS_130:HD*      -1.000  8.200  7.900  10.00  10.00  1000.000  0.00
1:LYS_140:HD*      1:LYS_140:HB*      -1.000  7.000  7.000  10.00  10.00  1000.000  0.00
1:LYS_130:HD*      1:LYS_130:HB1      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:LYS_130:HD*      1:LYS_130:HB2      -1.000  4.300  4.300  10.00  10.00  1000.000  0.00
1:LYS_140:HG*      1:LYS_140:HB*      -1.000  7.000  7.000  10.00  10.00  1000.000  0.00
1:LYS_130:HG*      1:LYS_130:HB1      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:LYS_130:HG*      1:LYS_130:HB2      -1.000  4.900  4.900  10.00  10.00  1000.000  0.00
1:THR_132:HB       1:LYS_130:HA       -1.000  6.260  6.060  10.00  10.00  1000.000  0.00
1:PRO_135:HDR      1:PRO_135:HA       -1.000  4.000  5.000  10.00  10.00  1000.000  0.00
1:GLY_141:HAR      1:GLY_141:HAS      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PRO_139:HDR      1:THR_138:HB        2.300  5.000  4.700  10.00  10.00  1000.000  0.00
1:THR_132:HA       1:THR_132:HB       -1.000  3.030  3.030  10.00  10.00  1000.000  0.00
1:THR_138:HB       1:THR_138:HA       -1.000  3.030  3.030  10.00  10.00  1000.000  0.00
1:SER_131:HBS      1:SER_131:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:SER_131:HBR      1:SER_131:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PRO_139:HDS      1:THR_138:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:PRO_139:HDR      1:THR_138:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASP_134:HA       1:PRO_135:HDR      -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PHE_137:HA       1:THR_138:HB       -1.000  5.770  5.770  10.00  10.00  1000.000  0.00
1:CYS_142:HA       1:CYS_129:HA       -1.000  5.460  4.860  10.00  10.00  1000.000  0.00
1:PRO_135:HBS      1:PRO_135:HDS      -1.000  4.000  4.000  10.00  10.00  1000.000  0.00
1:PRO_139:HBS      1:PRO_139:HDR      -1.000  4.200  4.000  10.00  10.00  1000.000  0.00
1:PRO_135:HBR      1:PRO_135:HDS      -1.000  3.000  2.900  10.00  10.00  1000.000  0.00
1:PRO_139:HBR      1:PRO_139:HDR      -1.000  4.000  3.900  10.00  10.00  1000.000  0.00
1:PRO_135:HG*      1:PRO_135:HDS      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:PRO_139:HG*      1:PRO_139:HDR      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:PRO_135:HBS      1:PRO_135:HDR      -1.000  4.200  4.000  10.00  10.00  1000.000  0.00
1:PRO_139:HBS      1:PRO_139:HDS      -1.000  4.000  4.000  10.00  10.00  1000.000  0.00
1:PRO_135:HBR      1:PRO_135:HDR      -1.000  4.000  3.900  10.00  10.00  1000.000  0.00
1:PRO_139:HBR      1:PRO_139:HDS      -1.000  3.000  2.900  10.00  10.00  1000.000  0.00
1:PRO_135:HG*      1:PRO_135:HDR      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:PRO_139:HG*      1:PRO_139:HDS      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:MET_136:HG*      1:MET_136:HA       -1.000  5.200  4.900  10.00  10.00  1000.000  0.00
1:GLN_133:HA       1:GLN_133:HG*      -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:PRO_139:HBS      1:PRO_139:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PRO_135:HBS      1:PRO_135:HA       -1.000  2.700  2.750  10.00  10.00  1000.000  0.00
1:GLN_133:HBS      1:GLN_133:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:PRO_139:HG*      1:PRO_139:HA       -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:PRO_139:HBR      1:PRO_139:HA       -1.000  3.300  2.700  10.00  10.00  1000.000  0.00
1:GLN_133:HA       1:GLN_133:HBR      -1.000  3.300  2.700  10.00  10.00  1000.000  0.00
1:PRO_135:HBR      1:PRO_135:HA       -1.000  3.300  2.700  10.00  10.00  1000.000  0.00
1:PRO_135:HG*      1:PRO_135:HA       -1.000  3.870  3.870  10.00  10.00  1000.000  0.00
1:MET_136:HB*      1:MET_136:HA       -1.000  6.000  6.000  10.00  10.00  1000.000  0.00
1:LYS_130:HB2      1:LYS_130:HA       -1.000  5.300  5.000  10.00  10.00  1000.000  0.00
1:LYS_140:HB*      1:LYS_140:HA       -1.000  4.300  4.300  10.00  10.00  1000.000  0.00
1:LYS_130:HB1      1:LYS_130:HA       -1.000  3.300  3.300  10.00  10.00  1000.000  0.00
1:LYS_140:HD*      1:LYS_140:HA       -1.000  5.170  4.870  10.00  10.00  1000.000  0.00
1:LYS_130:HD*      1:LYS_130:HA       -1.000  5.050  4.750  10.00  10.00  1000.000  0.00
1:LYS_130:HG*      1:LYS_130:HA       -1.000  4.600  4.300  10.00  10.00  1000.000  0.00
1:ALA_128:HA       1:ALA_128:HB*      -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:THR_138:HG2*     1:PRO_139:HDR      -1.000  5.900  5.800  10.00  10.00  1000.000  0.00
1:THR_138:HG2*     1:THR_138:HB       -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:THR_132:HG2*     1:THR_132:HA       -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:THR_132:HG2*     1:THR_132:HB       -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:THR_138:HG2*     1:THR_138:HA       -1.000  4.200  4.200  10.00  10.00  1000.000  0.00
1:ASN_144:HB2      1:ASN_144:HA       -1.000  4.200  3.900  10.00  10.00  1000.000  0.00
1:ASN_144:HB1      1:ASN_144:HA       -1.000  4.200  3.900  10.00  10.00  1000.000  0.00
1:PHE_137:HB*      1:PHE_137:HA       -1.000  3.700  3.700  10.00  10.00  1000.000  0.00
1:CYS_129:HBR      1:CYS_129:HA       -1.000  3.100  3.000  10.00  10.00  1000.000  0.00
1:CYS_129:HBS      1:CYS_129:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_142:HBR      1:ASP_143:HA       -1.000  5.950  5.850  10.00  10.00  1000.000  0.00
1:CYS_142:HBR      1:CYS_129:HA        2.300  6.500  6.200  10.00  10.00  1000.000  0.00
1:CYS_142:HBR      1:CYS_142:HA       -1.000  3.100  3.010  10.00  10.00  1000.000  0.00
1:CYS_142:HBS      1:CYS_142:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASP_143:HBS      1:ASP_143:HA       -1.000  3.100  3.040  10.00  10.00  1000.000  0.00
1:ASP_143:HBR      1:ASP_143:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:ASP_134:HBR      1:ASP_134:HA       -1.000  2.700  2.700  10.00  10.00  1000.000  0.00
1:CYS_129:HN       1:GLY_141:HAS       2.300  11.000  10.090  10.00  10.00  1000.000  0.00
1:ASP_143:HN       1:ALA_128:HA        2.300  9.960  9.660  10.00  10.00  1000.000  0.00
1:ALA_128:HN       1:GLY_141:HAS       2.300  10.500  9.900  10.00  10.00  1000.000  0.00

!
#NMR_dihedral
!phi-angle restraints
1:ACE_127:C         1:ALA_128:N         1:ALA_128:CA        1:ALA_128:C        -95.000 -35.000 30.00 30.00 1000.000
1:PRO_139:C         1:LYS_140:N         1:LYS_140:CA        1:LYS_140:C        -100.000 -40.000 30.00 30.00 1000.000
1:GLY_141:C         1:CYS_142:N         1:CYS_142:CA        1:CYS_142:C        -120.000 -60.000 30.00 30.00 1000.000
1:ASP_143:C         1:ASN_144:N         1:ASN_144:CA        1:ASN_144:C        -120.000 -60.000 30.00 30.00 1000.000
!omega-angle restraints
1:ACE_127:CA        1:ACE_127:C         1:ALA_128:N         1:ALA_128:CA        179.000 -179.000 100.00 100.00 1000.000
1:ALA_128:CA        1:ALA_128:C         1:CYS_129:N         1:CYS_129:CA        179.000 -179.000 100.00 100.00 1000.000
1:CYS_129:CA        1:CYS_129:C         1:LYS_130:N         1:LYS_130:CA        179.000 -179.000 100.00 100.00 1000.000
1:LYS_130:CA        1:LYS_130:C         1:SER_131:N         1:SER_131:CA        179.000 -179.000 100.00 100.00 1000.000
1:SER_131:CA        1:SER_131:C         1:THR_132:N         1:THR_132:CA        179.000 -179.000 100.00 100.00 1000.000
1:THR_132:CA        1:THR_132:C         1:GLN_133:N         1:GLN_133:CA        179.000 -179.000 100.00 100.00 1000.000
1:GLN_133:CA        1:GLN_133:C         1:ASP_134:N         1:ASP_134:CA        179.000 -179.000 100.00 100.00 1000.000
1:ASP_134:CA        1:ASP_134:C         1:PRO_135:N         1:PRO_135:CA        179.000 -179.000 100.00 100.00 1000.000
1:PRO_135:CA        1:PRO_135:C         1:MET_136:N         1:MET_136:CA        179.000 -179.000 100.00 100.00 1000.000
1:MET_136:CA        1:MET_136:C         1:PHE_137:N         1:PHE_137:CA        179.000 -179.000 100.00 100.00 1000.000
1:PHE_137:CA        1:PHE_137:C         1:THR_138:N         1:THR_138:CA        179.000 -179.000 100.00 100.00 1000.000
1:THR_138:CA        1:THR_138:C         1:PRO_139:N         1:PRO_139:CA        179.000 -179.000 100.00 100.00 1000.000
1:PRO_139:CA        1:PRO_139:C         1:LYS_140:N         1:LYS_140:CA        179.000 -179.000 100.00 100.00 1000.000
1:LYS_140:CA        1:LYS_140:C         1:GLY_141:N         1:GLY_141:CA        179.000 -179.000 100.00 100.00 1000.000
1:GLY_141:CA        1:GLY_141:C         1:CYS_142:N         1:CYS_142:CA        179.000 -179.000 100.00 100.00 1000.000
1:CYS_142:CA        1:CYS_142:C         1:ASP_143:N         1:ASP_143:CA        179.000 -179.000 100.00 100.00 1000.000
1:ASP_143:CA        1:ASP_143:C         1:ASN_144:N         1:ASN_144:CA        179.000 -179.000 100.00 100.00 1000.000
!

  Entry H atom name         Orig H atom name
  Start of MODEL           1
    1   1HH3  ACE 127          1HA       ACE 127 -10.996  -1.178   2.971
    2   2HH3  ACE 127          2HA       ACE 127 -10.461  -0.462   4.511
    3   3HH3  ACE 127          3HA       ACE 127 -12.045  -0.013   3.814
    4    H    ALA 128           H        ALA 128 -10.677   2.065   4.390
    5    HA   ALA 128           HA       ALA 128  -9.692   3.243   1.746
    6   1HB   ALA 128          2HB       ALA 128 -10.613   4.660   4.328
    7   2HB   ALA 128          1HB       ALA 128 -10.126   5.449   2.809
    8   3HB   ALA 128          3HB       ALA 128 -11.571   4.421   2.845
    9    H    CYS 129           H        CYS 129  -7.612   2.610   1.626
   10    HA   CYS 129           HA       CYS 129  -5.661   3.213   3.910
   11   1HB   CYS 129          2HB       CYS 129  -5.945   0.802   3.031
   12   2HB   CYS 129          1HB       CYS 129  -5.192   1.334   1.516
   13    H    LYS 130           H        LYS 130  -3.702   4.207   3.462
   14    HA   LYS 130           HA       LYS 130  -3.759   6.377   1.442
   15   1HB   LYS 130          2HB       LYS 130  -2.839   6.691   3.739
   16   2HB   LYS 130          1HB       LYS 130  -1.582   5.505   3.445
   17   1HG   LYS 130          1HG       LYS 130  -0.608   7.695   3.334
   18   2HG   LYS 130          2HG       LYS 130  -0.524   6.987   1.732
   19   1HD   LYS 130          1HD       LYS 130  -2.570   8.354   1.049
   20   2HD   LYS 130          2HD       LYS 130  -2.606   9.096   2.641
   21   1HE   LYS 130          2HE       LYS 130  -0.241   9.289   0.640
   22   2HE   LYS 130          1HE       LYS 130  -1.521  10.489   0.796
   23   1HZ   LYS 130          3HZ       LYS 130  -0.827  10.886   3.096
   24   2HZ   LYS 130          2HZ       LYS 130   0.380   9.765   2.969
   25   3HZ   LYS 130          1HZ       LYS 130   0.427  11.137   2.051
   26    H    SER 131           H        SER 131  -2.913   6.397  -0.519
   27    HA   SER 131           HA       SER 131  -1.516   3.986  -1.665
   28   1HB   SER 131          2HB       SER 131  -1.860   5.055  -3.852
   29   2HB   SER 131          1HB       SER 131  -3.367   4.939  -2.938
   30    HG   SER 131           HG       SER 131  -3.079   6.955  -3.930
   31    H    THR 132           H        THR 132   0.493   3.959  -0.872
   32    HA   THR 132           HA       THR 132   2.522   5.930  -1.992
   33    HB   THR 132           HB       THR 132   2.275   5.310   1.031
   34    HG1  THR 132           HG1      THR 132   0.894   6.911   0.197
   35   1HG2  THR 132          3HG2      THR 132   4.419   6.976  -0.455
   36   2HG2  THR 132          2HG2      THR 132   4.177   6.951   1.313
   37   3HG2  THR 132          1HG2      THR 132   4.694   5.477   0.476
   38    H    GLN 133           H        GLN 133   2.821   4.078  -3.371
   39    HA   GLN 133           HA       GLN 133   3.551   1.420  -2.205
   40   1HB   GLN 133          2HB       GLN 133   3.379   2.387  -5.104
   41   2HB   GLN 133          1HB       GLN 133   3.903   0.756  -4.658
   42   1HG   GLN 133          1HG       GLN 133   1.733   0.368  -3.433
   43   2HG   GLN 133          2HG       GLN 133   1.168   1.969  -3.871
   44   1HE2  GLN 133          1HE2      GLN 133   0.137   0.864  -7.146
   45   2HE2  GLN 133          2HE2      GLN 133   0.309   2.245  -5.949
   46    H    ASP 134           H        ASP 134   5.356   1.394  -1.182
   47    HA   ASP 134           HA       ASP 134   8.004   2.098  -2.552
   48   1HB   ASP 134          1HB       ASP 134   7.045   2.829   0.312
   49   2HB   ASP 134          2HB       ASP 134   8.745   2.803  -0.106
   50    HA   PRO 135           HA       PRO 135   9.579  -1.923  -1.242
   51   1HB   PRO 135          2HB       PRO 135  11.901  -0.510   0.198
   52   2HB   PRO 135          1HB       PRO 135  11.961  -1.880  -0.926
   53   1HG   PRO 135          2HG       PRO 135  12.565   0.608  -1.829
   54   2HG   PRO 135          1HG       PRO 135  11.544  -0.447  -2.837
   55   1HD   PRO 135          2HD       PRO 135  10.653   1.863  -1.032
   56   2HD   PRO 135          1HD       PRO 135  10.102   1.433  -2.672
   57    H    MET 136           H        MET 136   9.697   0.320   1.565
   58    HA   MET 136           HA       MET 136   9.373  -1.904   3.553
   59   1HB   MET 136          1HB       MET 136  10.587   0.322   3.984
   60   2HB   MET 136          2HB       MET 136   9.039   1.146   3.930
   61   1HG   MET 136          2HG       MET 136   9.786   0.752   6.267
   62   2HG   MET 136          1HG       MET 136   8.284  -0.122   5.967
   63   1HE   MET 136          3HE       MET 136  12.008  -0.333   7.025
   64   2HE   MET 136          2HE       MET 136  12.488  -2.014   6.649
   65   3HE   MET 136          1HE       MET 136  12.271  -0.834   5.325
   66    H    PHE 137           H        PHE 137   7.179  -0.113   1.616
   67    HA   PHE 137           HA       PHE 137   4.700  -0.591   3.308
   68   1HB   PHE 137          2HB       PHE 137   4.998   1.514   1.965
   69   2HB   PHE 137          1HB       PHE 137   5.164   0.606   0.498
   70    HD1  PHE 137           HD1      PHE 137   3.171  -0.436  -0.613
   71    HD2  PHE 137           HD2      PHE 137   2.760   2.000   2.913
   72    HE1  PHE 137           HE1      PHE 137   0.857   0.111  -1.245
   73    HE2  PHE 137           HE2      PHE 137   0.447   2.527   2.261
   74    HZ   PHE 137           HZ       PHE 137  -0.483   1.624   0.152
   75    H    THR 138           H        THR 138   3.106  -2.033   2.706
   76    HA   THR 138           HA       THR 138   3.864  -4.322   0.791
   77    HB   THR 138           HB       THR 138   2.166  -5.696   1.999
   78    HG1  THR 138           HG1      THR 138   2.304  -3.584   3.887
   79   1HG2  THR 138          1HG2      THR 138   4.604  -5.950   2.548
   80   2HG2  THR 138          3HG2      THR 138   4.465  -4.688   3.800
   81   3HG2  THR 138          2HG2      THR 138   3.578  -6.223   3.975
   82    HA   PRO 139           HA       PRO 139   0.482  -2.131  -1.572
   83   1HB   PRO 139          1HB       PRO 139   1.328  -4.200  -3.660
   84   2HB   PRO 139          2HB       PRO 139   0.978  -2.472  -3.875
   85   1HG   PRO 139          1HG       PRO 139   3.556  -3.293  -3.797
   86   2HG   PRO 139          2HG       PRO 139   3.087  -1.811  -2.927
   87   1HD   PRO 139          1HD       PRO 139   3.526  -4.616  -1.749
   88   2HD   PRO 139          2HD       PRO 139   4.073  -3.025  -1.148
   89    H    LYS 140           H        LYS 140   0.725  -5.655  -1.453
   90    HA   LYS 140           HA       LYS 140  -2.146  -6.150  -2.097
   91   1HB   LYS 140          1HB       LYS 140  -0.278  -7.791  -2.547
   92   2HB   LYS 140          2HB       LYS 140  -0.098  -8.075  -0.820
   93   1HG   LYS 140          2HG       LYS 140  -2.481  -8.918  -0.724
   94   2HG   LYS 140          1HG       LYS 140  -2.693  -8.591  -2.437
   95   1HD   LYS 140          1HD       LYS 140  -0.627 -10.573  -1.267
   96   2HD   LYS 140          2HD       LYS 140  -2.242 -11.012  -1.808
   97   1HE   LYS 140          1HE       LYS 140  -1.692 -10.222  -4.165
   98   2HE   LYS 140          2HE       LYS 140  -0.050  -9.822  -3.643
   99   1HZ   LYS 140          3HZ       LYS 140  -1.259 -12.542  -3.537
  100   2HZ   LYS 140          1HZ       LYS 140  -0.146 -12.015  -4.638
  101   3HZ   LYS 140          2HZ       LYS 140   0.273 -12.165  -3.048
  102    H    GLY 141           H        GLY 141  -3.665  -5.552  -0.769
  103   1HA   GLY 141          1HA       GLY 141  -4.946  -5.873   1.406
  104   2HA   GLY 141          2HA       GLY 141  -3.423  -5.816   2.288
  105    H    CYS 142           H        CYS 142  -2.556  -3.408   0.527
  106    HA   CYS 142           HA       CYS 142  -4.250  -1.260   1.944
  107   1HB   CYS 142          1HB       CYS 142  -1.983  -1.349   2.911
  108   2HB   CYS 142          2HB       CYS 142  -1.249  -1.155   1.303
  109    H    ASP 143           H        ASP 143  -1.879  -0.809  -0.702
  110    HA   ASP 143           HA       ASP 143  -4.179  -0.310  -2.676
  111   1HB   ASP 143          1HB       ASP 143  -1.846   1.643  -2.151
  112   2HB   ASP 143          2HB       ASP 143  -2.888   1.699  -3.572
  113    H    ASN 144           H        ASN 144  -3.845  -1.925  -4.008
  114    HA   ASN 144           HA       ASN 144  -1.041  -2.790  -4.833
  115   1HB   ASN 144          1HB       ASN 144  -2.776  -4.467  -3.945
  116   2HB   ASN 144          2HB       ASN 144  -3.742  -4.175  -5.371
  117   1HD2  ASN 144          2HD2      ASN 144  -0.413  -6.585  -5.663
  118   2HD2  ASN 144          1HD2      ASN 144  -0.762  -5.598  -4.156
   
  No H/Q in entry =         118