NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype
501717 2kw1 cing 1-original 2 AMBER distance NOE ambi


#
#   31 TRP  HE1          31 TRP  HD1         2.80    (#      0:20  Unique         2.57, 2.57 A)
 &rst
  ixpk= 0, nxpk= 20, iat= 497, 495, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30, 
      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 &end
#
#   31 TRP  HN           31 TRP  HD1         4.50    (#      1:20  Unique         2.55, 3.02 A)
 &rst
  ixpk= 1, nxpk= 20, iat= 487, 495, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00,  &end
#
#   31 TRP  HA           31 TRP  HD1         5.50    (#      2:20  Unique         2.30, 2.70 A)
 &rst
  ixpk= 2, nxpk= 20, iat= 489, 495, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#   31 TRP  HB+          31 TRP  HD1         5.50    (#      3:20  Unique         2.76, 3.55 A)
 &rst
  ixpk= 3, nxpk= 20, iat=  -1, 495, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 491, 492,
 &end
#
#   31 TRP  HB-          31 TRP  HD1         5.50    (#      4:20  Unique         2.76, 3.55 A)
 &rst
  ixpk= 4, nxpk= 20, iat=  -1, 495, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 491, 492,
 &end
#
#   31 TRP  HE1          31 TRP  HZ2         5.50    (#      5:20  Unique         2.82, 2.82 A)
 &rst
  ixpk= 5, nxpk= 20, iat= 497, 500, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#    0 AMB  20-2:6       19 PHE  HD          5.50    (#      6:20  Single Ambig)
 &rst
  ixpk= 6, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
 igr1= 285, 237,
 igr2= 293, 301,
 &end
#
#   19 PHE  HA           19 PHE  HD          5.50    (#      7:20  Unique         2.04, 3.47 A)
 &rst
  ixpk= 7, nxpk= 20, iat= 287,  -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr2= 293, 301,
 &end
#
#   19 PHE  HB+          19 PHE  HD          3.50    (#      8:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 8, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 289, 290,
 igr2= 293, 301,
 &end
#
#   19 PHE  HB-          19 PHE  HD          3.50    (#      9:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 9, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 289, 290,
 igr2= 293, 301,
 &end
#
#   12 LEU  HB-          19 PHE  HD          4.50    (#     10:20  Preassigned    2.89, 6.39 A)
 &rst
  ixpk= 10, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
 igr1= 188, 189,
 igr2= 293, 301,
 &end
#
#    0 AMB  20-2:11      19 PHE  HD          4.50    (#     11:20  Single Ambig)
 &rst
  ixpk= 11, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,
 igr1= 224, 225, 188, 189,
 igr2= 293, 301,
 &end
#
#    0 AMB  20-2:12      19 PHE  HD          5.50    (#     12:20  Single Ambig)
 &rst
  ixpk= 12, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56,
 igr1= 193, 194, 195, 197, 198, 199, 191, 342, 343, 344,
      
 igr2= 293, 301,
 &end
#
#   10 TRP  HE1          10 TRP  HD1         2.80    (#     13:20  Unique         2.57, 2.57 A)
 &rst
  ixpk= 13, nxpk= 20, iat= 154, 152, r1= 1.30, r2= 1.80, r3= 2.80, r4= 3.30,  &end
#
#   86 GLU  HA           10 TRP  HD1         3.50    (#     14:20  Unique         2.04, 5.13 A)
 &rst
  ixpk= 14, nxpk= 20, iat=1335, 152, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,  &end
#
#    0 AMB  20-2:15      10 TRP  HD1         4.50    (#     15:20  Single Ambig)
 &rst
  ixpk= 15, nxpk= 20, iat=  -1, 152, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
 igr1= 148, 149, 148, 149,
 &end
#
#    0 AMB  20-2:16      10 TRP  HD1         3.50    (#     16:20  Single Ambig)
 &rst
  ixpk= 16, nxpk= 20, iat=  -1, 152, r1= 1.30, r2= 1.80, r3= 4.84, r4= 5.34,
 igr1=1340,1341,1337,1338,1337,1338,1304,
 &end
#
#   84 ILE  QG2          10 TRP  HD1         3.50    (#     17:20  Unique         3.06, 4.33 A)
 &rst
  ixpk= 17, nxpk= 20, iat=  -1, 152, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,
 igr1=1306,1307,1308,
 &end
#
#   10 TRP  HE1          10 TRP  HZ2         5.50    (#     18:20  Unique         2.82, 2.82 A)
 &rst
  ixpk= 18, nxpk= 20, iat= 154, 157, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#   61 ILE  QD1          10 TRP  HH2         5.50    (#     19:20  Preassigned    4.63,12.26 A)
 &rst
  ixpk= 19, nxpk= 20, iat=  -1, 159, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
 igr1= 939, 940, 941,
 &end
#
#   10 TRP  HZ3          10 TRP  HE3         5.50    (#     20:20  Unique         2.46, 2.46 A)
 &rst
  ixpk= 20, nxpk= 20, iat= 161, 163, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#   13 HIS  HB-          13 HIS  HD2         4.50    (#     21:20  Unique         2.71, 3.32 A)
 &rst
  ixpk= 21, nxpk= 20, iat=  -1, 216, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
 igr1= 207, 208,
 &end
#
#   13 HIS  HB+          13 HIS  HD2         3.50    (#     22:20  Unique         2.71, 3.32 A)
 &rst
  ixpk= 22, nxpk= 20, iat=  -1, 216, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
 igr1= 207, 208,
 &end
#
#   13 HIS  HN           13 HIS  HD2         5.50    (#     23:20  Unique         2.36, 4.07 A)
 &rst
  ixpk= 23, nxpk= 20, iat= 203, 216, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#   25 LYS  HE-          75 HIS  HE1         5.50    (#     28:20  Preassigned    4.22, 7.97 A)
 &rst
  ixpk= 28, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 411, 412,
 &end
#
#   25 LYS  HE+          75 HIS  HE1         5.50    (#     29:20  Unique         4.22, 7.97 A)
 &rst
  ixpk= 29, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 411, 412,
 &end
#
#   73 ILE  HB           75 HIS  HE1         3.50    (#     31:20  Preassigned    3.17, 5.05 A)
 &rst
  ixpk= 31, nxpk= 20, iat=1116,1160, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,  &end
#
#    0 AMB  20-2:32       0 AMB  20-1:32     4.50    (#     32:20  Double Ambig)
 &rst
  ixpk= 32, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.49, r4= 8.99,
 igr1= 373, 374, 375, 377, 378, 379,1125,1126,1127, 693,
       694, 695, 697, 698, 699,
 igr2=1160, 677, 681,
 &end
#
#   23 LEU  MDY          75 HIS  HE1         4.50    (#     33:20  Unique         3.99, 7.63 A)
 &rst
  ixpk= 33, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57,
 igr1= 373, 374, 375, 377, 378, 379,
 &end
#
#   73 ILE  QG2          75 HIS  HE1         2.80    (#     34:20  Unique         2.51, 4.75 A)
 &rst
  ixpk= 34, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
 igr1=1118,1119,1120,
 &end
#
#   73 ILE  HG1-          0 AMB  20-1:35     5.50    (#     35:20  Single Ambig)
 &rst
  ixpk= 35, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
 igr1=1122,1123,
 igr2=1160, 677, 681,
 &end
#
#   63 ALA  MB           75 HIS  HE1         4.50    (#     36:20  Unique         2.34, 5.59 A)
 &rst
  ixpk= 36, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
 igr1= 971, 972, 973,
 &end
#
#    0 AMB  20-2:37      75 HIS  HE1         4.50    (#     37:20  Single Ambig)
 &rst
  ixpk= 37, nxpk= 20, iat=  -1,1160, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,
 igr1= 405, 406, 371,
 &end
#
#   60 TYR  HN           60 TYR  HD          3.50    (#     38:20  Preassigned    3.06, 4.50 A)
 &rst
  ixpk= 38, nxpk= 20, iat= 905,  -1, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
 igr2= 913, 922,
 &end
#
#   61 ILE  HN           60 TYR  HD          5.50    (#     39:20  Preassigned    2.55, 4.31 A)
 &rst
  ixpk= 39, nxpk= 20, iat= 926,  -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr2= 913, 922,
 &end
#
#   60 TYR  HA           60 TYR  HD          4.50    (#     41:20  Unique         2.27, 3.64 A)
 &rst
  ixpk= 41, nxpk= 20, iat= 907,  -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
 igr2= 913, 922,
 &end
#
#   60 TYR  HB+          60 TYR  HD          2.80    (#     42:20  Preassigned    2.30, 3.05 A)
 &rst
  ixpk= 42, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 909, 910,
 igr2= 913, 922,
 &end
#
#   60 TYR  HB-          60 TYR  HD          2.80    (#     43:20  Preassigned    2.30, 3.05 A)
 &rst
  ixpk= 43, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 909, 910,
 igr2= 913, 922,
 &end
#
#    0 AMB  20-2:44      60 TYR  HD          2.80    (#     44:20  Single Ambig)
 &rst
  ixpk= 44, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
 igr1=1204,1206,1207,1208,
 igr2= 913, 922,
 &end
#
#   78 ILE  HG1+         60 TYR  HD          5.50    (#     45:20  Preassigned    3.67, 6.14 A)
 &rst
  ixpk= 45, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
 igr1=1210,1211,
 igr2= 913, 922,
 &end
#
#   57 HIS  HN           57 HIS  HD2         3.50    (#     47:20  Unique         2.90, 4.79 A)
 &rst
  ixpk= 47, nxpk= 20, iat= 865, 878, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,  &end
#
#   57 HIS  HB+          57 HIS  HD2         3.50    (#     48:20  Unique         2.69, 3.37 A)
 &rst
  ixpk= 48, nxpk= 20, iat=  -1, 878, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
 igr1= 869, 870,
 &end
#
#   57 HIS  HB-          57 HIS  HD2         5.50    (#     49:20  Unique         2.69, 3.37 A)
 &rst
  ixpk= 49, nxpk= 20, iat=  -1, 878, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 869, 870,
 &end
#
#   14 MET  ME           57 HIS  HD2         2.80    (#     50:20  Unique         2.24, 5.64 A)
 &rst
  ixpk= 50, nxpk= 20, iat=  -1, 878, r1= 1.30, r2= 1.80, r3= 3.36, r4= 3.86,
 igr1= 231, 232, 233,
 &end
#
#   54 ILE  QG2          57 HIS  HD2         5.50    (#     51:20  Unique         2.78, 6.57 A)
 &rst
  ixpk= 51, nxpk= 20, iat=  -1, 878, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
 igr1= 831, 832, 833,
 &end
#
#   55 GLY  HA+          57 HIS  HD2         5.50    (#     52:20  Unique         4.59, 7.99 A)
 &rst
  ixpk= 52, nxpk= 20, iat=  -1, 878, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 846, 847,
 &end
#
#   52 PHE  HN           52 PHE  HD          5.50    (#     53:20  Preassigned    2.30, 4.04 A)
 &rst
  ixpk= 53, nxpk= 20, iat= 794,  -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr2= 802, 810,
 &end
#
#   52 PHE  HA           52 PHE  HD          4.50    (#     54:20  Unique         2.37, 4.05 A)
 &rst
  ixpk= 54, nxpk= 20, iat= 796,  -1, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
 igr2= 802, 810,
 &end
#
#   52 PHE  HB+          52 PHE  HD          2.80    (#     55:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 55, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 798, 799,
 igr2= 802, 810,
 &end
#
#   52 PHE  HB-          52 PHE  HD          2.80    (#     56:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 56, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 798, 799,
 igr2= 802, 810,
 &end
#
#   59 CYS  HB+          52 PHE  HD          5.50    (#     57:20  Preassigned    3.35, 5.18 A)
 &rst
  ixpk= 57, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
 igr1= 898, 899,
 igr2= 802, 810,
 &end
#
#    0 AMB  20-2:58      52 PHE  HD          2.80    (#     58:20  Single Ambig)
 &rst
  ixpk= 58, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
 igr1= 936, 937, 835, 836,
 igr2= 802, 810,
 &end
#
#   50 THR  MG2          52 PHE  HD          2.80    (#     59:20  Unique         2.04, 5.08 A)
 &rst
  ixpk= 59, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
 igr1= 769, 770, 771,
 igr2= 802, 810,
 &end
#
#   39 THR  MG2          52 PHE  HD          2.80    (#     60:20  Unique         3.06, 5.16 A)
 &rst
  ixpk= 60, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
 igr1= 627, 628, 629,
 igr2= 802, 810,
 &end
#
#   54 ILE  QD1          52 PHE  HD          2.80    (#     61:20  Preassigned    4.86, 8.89 A)
 &rst
  ixpk= 61, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27,
 igr1= 838, 839, 840,
 igr2= 802, 810,
 &end
#
#   37 LEU  MDY          52 PHE  HD          2.80    (#     62:20  Unique         2.00, 6.51 A)
 &rst
  ixpk= 62, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.24, r4= 4.74,
 igr1= 596, 597, 598, 600, 601, 602,
 igr2= 802, 810,
 &end
#
#   30 VAL  MGX          52 PHE  HD          5.50    (#     63:20  Unique         2.35, 5.20 A)
 &rst
  ixpk= 63, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
 igr1= 477, 478, 479, 481, 482, 483,
 igr2= 802, 810,
 &end
#
#   61 ILE  HG1-         52 PHE  HE          3.50    (#     64:20  Unique         2.00, 5.50 A)
 &rst
  ixpk= 64, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 936, 937,
 igr2= 804, 808,
 &end
#
#    0 AMB  20-2:65      52 PHE  HE          5.50    (#     65:20  Single Ambig)
 &rst
  ixpk= 65, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.54, r4= 9.04,
 igr1= 769, 770, 771, 475, 339, 340, 829,
 igr2= 804, 808,
 &end
#
#    0 AMB  20-2:66      52 PHE  HE          2.80    (#     66:20  Single Ambig)
 &rst
  ixpk= 66, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61,
 igr1= 936, 937, 939, 940, 941,
 igr2= 804, 808,
 &end
#
#   54 ILE  QD1          52 PHE  HE          3.50    (#     67:20  Preassigned    3.61, 8.30 A)
 &rst
  ixpk= 67, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
 igr1= 838, 839, 840,
 igr2= 804, 808,
 &end
#
#   77 LEU  MDX          52 PHE  HE          5.50    (#     68:20  Unique         3.07, 6.45 A)
 &rst
  ixpk= 68, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
 igr1=1190,1191,1192,1194,1195,1196,
 igr2= 804, 808,
 &end
#
#   37 LEU  MDY          52 PHE  HE          5.50    (#     69:20  Unique         2.00, 7.44 A)
 &rst
  ixpk= 69, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.32, r4= 8.82,
 igr1= 596, 597, 598, 600, 601, 602,
 igr2= 804, 808,
 &end
#
#   77 LEU  MDX          52 PHE  HZ          3.50    (#     70:20  Unique         2.02, 5.32 A)
 &rst
  ixpk= 70, nxpk= 20, iat=  -1, 806, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
 igr1=1190,1191,1192,1194,1195,1196,
 &end
#
#    0 AMB  20-2:71      52 PHE  HZ          5.50    (#     71:20  Single Ambig)
 &rst
  ixpk= 71, nxpk= 20, iat=  -1, 806, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
 igr1=1188, 936, 937, 939, 940, 941,
 &end
#
#   51 HIS  HN           51 HIS  HD2         3.50    (#     78:20  Unique         4.73, 5.22 A)
 &rst
  ixpk= 78, nxpk= 20, iat= 777, 790, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00,  &end
#
#    0 AMB  20-2:79      51 HIS  HD2         5.50    (#     79:20  Single Ambig)
 &rst
  ixpk= 79, nxpk= 20, iat=  -1, 790, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
 igr1= 645, 905, 652,
 &end
#
#   51 HIS  HA           51 HIS  HD2         5.50    (#     80:20  Unique         2.38, 3.51 A)
 &rst
  ixpk= 80, nxpk= 20, iat= 779, 790, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00,  &end
#
#    0 AMB  20-2:82      51 HIS  HD2         4.50    (#     82:20  Single Ambig)
 &rst
  ixpk= 82, nxpk= 20, iat=  -1, 790, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
 igr1= 781, 782, 781, 782,
 &end
#
#   49 GLU  HB-          51 HIS  HD2         4.50    (#     83:20  Preassigned    5.68, 7.69 A)
 &rst
  ixpk= 83, nxpk= 20, iat=  -1, 790, r1= 1.30, r2= 1.80, r3= 5.05, r4= 5.55,
 igr1= 752, 753,
 &end
#
#    0 AMB  20-2:84      51 HIS  HD2         2.80    (#     84:20  Single Ambig)
 &rst
  ixpk= 84, nxpk= 20, iat=  -1, 790, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 656, 657, 755, 756,
 &end
#
#   43 PHE  HB+          43 PHE  HD          3.50    (#     85:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 85, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 671, 672,
 igr2= 675, 683,
 &end
#
#   43 PHE  HB-          43 PHE  HD          3.50    (#     86:20  Unique         2.28, 3.04 A)
 &rst
  ixpk= 86, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 671, 672,
 igr2= 675, 683,
 &end
#
#   48 THR  MG2          43 PHE  HD          5.50    (#     87:20  Unique         2.26, 6.19 A)
 &rst
  ixpk= 87, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.41, r4= 7.91,
 igr1= 740, 741, 742,
 igr2= 675, 683,
 &end
#
#   19 PHE  HA           19 PHE  HE          5.50    (#     89:20  Unique         4.39, 5.30 A)
 &rst
  ixpk= 89, nxpk= 20, iat= 287,  -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr2= 295, 299,
 &end
#
#   14 MET  HB-          19 PHE  HE          5.50    (#     90:20  Unique         2.01, 5.47 A)
 &rst
  ixpk= 90, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.93, r4= 7.43,
 igr1= 224, 225,
 igr2= 295, 299,
 &end
#
#   81 ASN  HN           60 TYR  HE          5.50    (#     91:20  Unique         2.71, 7.51 A)
 &rst
  ixpk= 91, nxpk= 20, iat=1247,  -1, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr2= 915, 920,
 &end
#
#   62 LYS  HB+          60 TYR  HE          2.80    (#     92:20  Preassigned    2.05, 7.95 A)
 &rst
  ixpk= 92, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 949, 950,
 igr2= 915, 920,
 &end
#
#   62 LYS  HD-          60 TYR  HE          3.50    (#     93:20  Unique         3.17, 8.91 A)
 &rst
  ixpk= 93, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 955, 956,
 igr2= 915, 920,
 &end
#
#   62 LYS  HB-          60 TYR  HE          2.80    (#     94:20  Unique         2.05, 7.95 A)
 &rst
  ixpk= 94, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03,
 igr1= 949, 950,
 igr2= 915, 920,
 &end
#
#   62 LYS  HG-          60 TYR  HE          3.50    (#     95:20  Preassigned    4.31, 9.50 A)
 &rst
  ixpk= 95, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.41, r4= 4.91,
 igr1= 952, 953,
 igr2= 915, 920,
 &end
#
#   78 ILE  QD1          60 TYR  HE          3.50    (#     96:20  Unique         4.66, 9.09 A)
 &rst
  ixpk= 96, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 4.72, r4= 5.22,
 igr1=1213,1214,1215,
 igr2= 915, 920,
 &end
#
#   78 ILE  HG1-         60 TYR  HE          4.50    (#     97:20  Unique         2.75, 7.31 A)
 &rst
  ixpk= 97, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
 igr1=1210,1211,
 igr2= 915, 920,
 &end
#
#   78 ILE  HG1+         60 TYR  HE          4.50    (#     98:20  Preassigned    2.75, 7.31 A)
 &rst
  ixpk= 98, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 5.67, r4= 6.17,
 igr1=1210,1211,
 igr2= 915, 920,
 &end
#
#    0 AMB  20-2:99      60 TYR  HE          2.80    (#     99:20  Single Ambig)
 &rst
  ixpk= 99, nxpk= 20, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46,
 igr1=1206,1207,1208,1204,
 igr2= 915, 920,
 &end
#
#   14 MET  HB+          57 HIS  HE1         5.50    (#    100:20  Preassigned    3.74, 7.15 A)
 &rst
  ixpk= 100, nxpk= 20, iat=  -1, 875, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 224, 225,
 &end
#
#   14 MET  HG+          57 HIS  HE1         5.50    (#    101:20  Unique         2.57, 6.55 A)
 &rst
  ixpk= 101, nxpk= 20, iat=  -1, 875, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 227, 228,
 &end
#
#   14 MET  ME           57 HIS  HE1         5.50    (#    102:20  Unique         3.32, 6.16 A)
 &rst
  ixpk= 102, nxpk= 20, iat=  -1, 875, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11,
 igr1= 231, 232, 233,
 &end
#
#   14 MET  HB-          57 HIS  HE1         5.50    (#    103:20  Preassigned    3.74, 7.15 A)
 &rst
  ixpk= 103, nxpk= 20, iat=  -1, 875, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 224, 225,
 &end
#
#   49 GLU  HG+          51 HIS  HE1         5.50    (#    106:20  Preassigned    6.54,11.33 A)
 &rst
  ixpk= 106, nxpk= 20, iat=  -1, 787, r1= 1.30, r2= 1.80, r3= 6.17, r4= 6.67,
 igr1= 755, 756,
 &end
#
#   49 GLU  HB-          51 HIS  HE1         3.50    (#    107:20  Preassigned    5.26, 9.25 A)
 &rst
  ixpk= 107, nxpk= 20, iat=  -1, 787, r1= 1.30, r2= 1.80, r3= 3.93, r4= 4.43,
 igr1= 752, 753,
 &end


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