NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype

565355 2m53 19035 cing 1-original 1 AMBER distance hydrogen bond simple
#HYDROGEN BONDS
# 11 DG   O6     4   DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 346, 116, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 11 DG   N7     4   DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 343, 119, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 4  DG   O6     19  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 114, 602, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 4  DG   N7     19  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 111, 605, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 19 DG   O6     14  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 600, 443, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 19 DG   N7     14  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 597, 446, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 14 DG   O6     11  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 441, 348, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 14 DG   N7     11  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 438, 351, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 7  DG   O6     5   G1L H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 215, 158, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 7  DG   N7     5   G1L H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 212, 154, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 15 DG   O6     7   DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 474, 217, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 15 DG   N7     7   DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 471, 220, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 20 DG   O6     15  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 633, 476, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 20 DG   N7     15  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 630, 479, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 5  G1L   O6     20  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 150, 635, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 5  G1L  N7     20  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 147, 638, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 8  DG   O6     6   DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 248, 184, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 8  DG   N7     6   DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 245, 187, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 16 DG   O6     8   DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 507, 250, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 16 DG   N7     8   DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 504, 253, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 21 G1L  O6     16  DG  H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 669, 509, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 21 G1L  N7     16  DG  H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 666, 512, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60, rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0,  &end
#
# 6  DG   O6     21  G1L H1    1.7     1.9
 &rst
  ixpk= 0, nxpk= 0, iat= 182, 677, r1= 1.20, r2= 1.70, r3= 1.90, r4= 2.40,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
# 6  DG   N7     21  G1L H21   1.9     2.1
 &rst
  ixpk= 0, nxpk= 0, iat= 179, 673, r1= 1.40, r2= 1.90, r3= 2.10, r4= 2.60,  rk2=50.0, rk3=50.0, ir6=1, nstep1=0, nstep2=100000, ialtd=0, &end
#
#
#NOE RESTRAINTS
# 1 DT H1' 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  10,  13, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000, 
      rk2=40.0, rk3=40.0, nstep1=7000, ir6=1, ialtd=0,
 &end
#
# 1 DT H1' 2 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  10,  45, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 1 DT H2' 1 DT H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  10, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H2' 1 DT H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  26, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H2' 2 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  45, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H2'' 1 DT H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  10, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 1 DT H2'' 1 DT H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  26, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H2'' 2 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  45, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H3' 2 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  26,  45, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 1 DT Q5' 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  13, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
nstep1=7000,  igr1=   4,   5,
 &end
#
# 1 DT H7 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  13, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  16,  17,  18,
 &end
#
# 1 DT H2' 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  28,  13, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H2'' 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  29,  13, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 1 DT H7 1 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  13, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  16,  17,  18,
 &end
#
# 2 DG H1' 2 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  42,  45, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 2 DG H4' 2 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  39,  45, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 2 DG Q5' 2 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  45, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23,
nstep1=7000,  igr1=  36,  37,
 &end
#
# 2 DG Q2' 2 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  42, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
nstep1=7000,  igr1=  61,  62,
 &end
#
# 2 DG Q2' 2 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  45, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
nstep1=7000,  igr1=  61,  62,
 &end
#
# 2 DG Q2' 3 DT H6 3.6 6.0  (#weak D2O)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  78, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23,
nstep1=7000,  igr1=  61,  62,
 &end
#
# 3 DT H1' 3 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  75,  78, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H1' 4 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  75, 110, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 3 DT H2' 3 DT H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  75, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H2' 4 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  93, 110, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 3 DT H2'' 3 DT H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  75, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H2'' 4 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  94, 110, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H4' 3 DT H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  72,  75, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H4' 3 DT H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  72,  78, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 3 DT Q5' 3 DT H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  78, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23,
nstep1=7000,  igr1=  69,  70,
 &end
#
# 3 DT H7 2 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  42, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H2' 3 DT H4' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  72, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H2' 3 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  93,  78, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H2'' 3 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  94,  78, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 3 DT H7 2 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  45, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H7 3 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  78, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 4 DG H4' 4 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 104, 110, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG H1' 5 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 107, 160, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG H1' 5 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 107, 159, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG Q5' 4 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 110, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
 igr1= 101, 102,
 &end
#
# 4 DG Q5' 4 DG H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 124, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
 igr1= 101, 102,
 &end
#
# 4 DG H1' 4 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 107, 110, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 4 DG H2' 4 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 126, 110, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG H2' 5 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 126, 159, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG H2'' 4 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 127, 110, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 4 DG H2'' 5 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 127, 159, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L H1' 5 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 160, 159, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L H1' 6 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 160, 178, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 5 G1L H2' 5 G1L H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 144, 159, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 5 G1L H8 4 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 159, 110, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 5 G1L H8 6 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 159, 178, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L H2' 5 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 144, 160, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L HM' 5 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 142, 160, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 6 DG H1' 6 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 175, 178, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 6 DG H2' 6 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 194, 175, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 6 DG H2' 6 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 194, 192, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 6 DG H2'' 6 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 195, 175, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 6 DG H2'' 6 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 195, 192, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 6 DG Q5' 6 DG H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 192, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
 igr1= 169, 170,
 &end
#
# 7 DG H1' 7 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 208, 211, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 7 DG H3' 7 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 225, 211, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 7 DG H8 11 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 211, 342, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 7 DG Q2' 7 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 208, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
 igr1= 227, 228,
 &end
#
# 7 DG Q2' 7 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 211, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
 igr1= 227, 228,
 &end
#
# 8 DG H1' 8 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 241, 244, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 9 DT H1' 9 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 274, 277, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 9 DT H1' 10 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 274, 309, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 9 DT H2' 9 DT H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 292, 274, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 9 DT H7 9 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 277, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
 igr1= 280, 281, 282,
 &end
#
# 9 DT H2' 9 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 292, 277, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 9 DT H2'' 9 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 293, 277, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 10 DG H1' 9 DT H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 306, 277, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 10 DG H2'' 10 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 326, 306, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 10 DG H3' 10 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 323, 309, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 10 DG Q5' 10 DG H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 323, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11,
 igr1= 300, 301,
 &end
#
# 10 DG Q5' 10 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 309, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23,
 igr1= 300, 301,
 &end
#
# 10 DG H1' 10 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 306, 309, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 10 DG H2' 10 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 325, 323, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 10 DG H2' 10 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 325, 309, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 10 DG H2'' 10 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 326, 323, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 10 DG H2'' 10 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 326, 309, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 11 DG H1' 7 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 339, 211, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 11 DG H3' 11 DG H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 356, 339, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 11 DG H4' 11 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 336, 342, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 11 DG Q2' 11 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 356, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54,
 igr1= 358, 359,
 &end
#
# 11 DG H1' 11 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 339, 342, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 11 DG Q2' 7 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 211, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 358, 359,
 &end
#
# 11 DG Q2' 11 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 339, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 358, 359,
 &end
#
# 11 DG Q2' 11 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 342, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 358, 359,
 &end
#
# 12 DA H2' 12 DA H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 390, 388, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H2' 12 DA H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 390, 372, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H2'' 12 DA H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 391, 372, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 12 DA H3' 12 DA H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 388, 372, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H3' 12 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 388, 375, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 12 DA H4' 12 DA H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 369, 372, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H4' 13 DC H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 369, 407, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 12 DA Q5' 12 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 375, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23, nstep1=7000, 
 igr1= 366, 367,
 &end
#
# 12 DA H1' 12 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 372, 375, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H2' 12 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 390, 375, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H2'' 12 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 391, 375, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H8 14 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 375, 437, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 12 DA H1' 12 DA H2 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 372, 384, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 13 DC H2' 13 DC H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 420, 404, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 13 DC H2'' 12 DA H2 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 421, 384, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 13 DC H2'' 13 DC H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 421, 404, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 13 DC H3' 13 DC H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 418, 404, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 13 DC H6 12 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 407, 375, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 13 DC H1' 13 DC H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 404, 407, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 13 DC H2' 13 DC H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 420, 407, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H2'' 14 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 434, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H3' 12 DA H2 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 451, 384, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 14 DG H3' 14 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 451, 437, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H4' 14 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 431, 437, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 14 DG Q5' 14 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 437, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 428, 429,
 &end
#
# 14 DG H2' 14 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 453, 437, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H2'' 14 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 437, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H2'' 15 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 454, 470, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 15 DG Q2' 15 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 467, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 486, 487,
 &end
#
# 16 DG H3' 16 DG H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 517, 500, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 16 DG H3' 16 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 517, 503, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 16 DG H1' 16 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 500, 503, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 16 DG H2' 16 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 519, 503, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 16 DG H2'' 16 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 520, 503, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 17 DC H2' 17 DC H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 549, 533, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 17 DC H2' 17 DC H6 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 549, 536, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 17 DC H2'' 17 DC H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 550, 533, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 18 DC H2' 18 DC H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 579, 577, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 18 DC H2'' 18 DC H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 580, 563, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 19 DG H2' 19 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 612, 610, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 19 DG H2'' 19 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 613, 593, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 19 DG H2'' 19 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 613, 610, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 19 DG H3' 19 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 610, 593, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H3' 19 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 610, 596, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H4' 19 DG H8 2.5 5.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 590, 596, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG Q5' 19 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 596, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 587, 588,
 &end
#
# 19 DG H1' 19 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 593, 596, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H2' 19 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 612, 596, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H2' 20 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 612, 629, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H2'' 19 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 613, 596, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H2'' 20 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 613, 629, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H4' 19 DG H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 590, 593, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H4' 19 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 590, 610, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 19 DG Q5' 19 DG H3' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 610, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 587, 588,
 &end
#
# 19 DG Q5' 19 DG H4' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 590, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, nstep1=7000, 
 igr1= 587, 588,
 &end
#
# 20 DG H2' 20 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 645, 643, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 20 DG H2'' 20 DG H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 646, 626, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 20 DG H2'' 20 DG H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 646, 643, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 20 DG H2' 20 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 645, 629, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H1' 21 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 679, 678, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H2' 21 G1L H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 663, 678, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 21 G1L H2' 22 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 663, 697, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H8 20 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 678, 629, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L HM' 21 G1L H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 661, 678, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 21 G1L HM' 22 DT H6 2.5 5.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 661, 697, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H2' 21 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 663, 679, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H3' 21 G1L H8 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 681, 678, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 21 G1L HM' 21 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 661, 679, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 22 DT H1' 22 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 694, 697, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 22 DT H2' 22 DT H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 712, 694, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 22 DT H2' 22 DT H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 712, 710, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 22 DT H2' 23 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 712, 729, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 22 DT H2'' 22 DT H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 713, 694, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 22 DT H2'' 22 DT H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat= 713, 710, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10, nstep1=7000,  &end
#
# 22 DT H2'' 23 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 713, 729, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 22 DT H7 22 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 697, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50, nstep1=7000, 
 igr1= 700, 701, 702,
 &end
#
# 22 DT H2' 22 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 712, 697, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 22 DT H2'' 22 DT H4' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 713, 691, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 22 DT H2'' 22 DT H6 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 713, 697, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 22 DT H7 21 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 678, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50, nstep1=7000, 
 igr1= 700, 701, 702,
 &end
#
# 23 DA H1' 23 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 726, 729, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 23 DA Q2' 23 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 729, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 744, 745,
 &end
#
# 23 DA Q2' 24 G1L H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 777, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23, nstep1=7000, 
 igr1= 744, 745,
 &end
#
# 24 G1L H1' 25 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 778, 796, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 24 G1L H3' 25 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 780, 796, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 24 G1L H8 25 DA H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 777, 796, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 24 G1L H1' 24 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 778, 777, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 24 G1L H2' 24 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 762, 778, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 24 G1L H6' 24 G1L H1' 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 760, 778, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 24 G1L H3' 24 G1L H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 780, 777, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 25 DA H1' 25 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 793, 796, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 25 DA H3' 25 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 809, 796, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 25 DA Q2' 25 DA H1' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 793, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, nstep1=7000, 
 igr1= 811, 812,
 &end
#
# 25 DA Q2' 25 DA H3' 1.8 3.6  (#strong)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 809, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, nstep1=7000, 
 igr1= 811, 812,
 &end
#
# 25 DA Q2' 8 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 244, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 811, 812,
 &end
#
# 25 DA Q2' 24 G1L H8 3.6 6.0  (#weak D2O)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 777, r1= 3.10, r2= 3.60, r3= 6.73, r4= 7.23, nstep1=7000, 
 igr1= 811, 812,
 &end
#
# 25 DA Q2' 25 DA H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 796, r1= 2.00, r2= 2.50, r3= 5.61, r4= 6.11, nstep1=7000, 
 igr1= 811, 812,
 &end
#
# 7 DG H8 11 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 211, 342, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 2 DG H8 3 DT H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  78, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 9 DT H6 10 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 277, 309, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 21 G1L H8 16 DG H1 3.6 6.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 678, 509, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 6 DG H8 21 G1L H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 178, 677, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 16 DG H8 8 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 503, 250, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 4 DG H1 11 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 116, 342, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 4 DG H8 19 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 110, 602, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 14 DG H1 19 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 443, 596, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 14 DG H8 11 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 437, 348, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 15 DG H8 7 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 470, 217, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L H1 7 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 158, 211, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 5 G1L H8 20 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 159, 635, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 15 DG H1 20 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 476, 629, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 20 DG H8 16 DG H1 3.6 6.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 629, 509, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 15 DG H1 19 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 476, 596, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 5 G1L H1 4 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 158, 116, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 6 DG H1 5 G1L H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 184, 158, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 7 DG H1 11 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 217, 348, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 8 DG H1 7 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 250, 217, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 14 DG H1 15 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 443, 476, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 16 DG H1 15 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 509, 476, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 19 DG H1 20 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 602, 635, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 21 G1L H1 20 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 677, 635, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 6 DG H1 7 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 184, 217, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 15 DG H1 11 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 476, 348, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 20 DG H1 4 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 635, 116, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 16 DG H1 7 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 509, 217, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 4 DG H1 7 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 116, 217, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 20 DG H1 14 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 635, 443, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 11 DG H1 14 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 348, 443, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 8 DG H1 16 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 250, 509, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 19 DG H1 4 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 602, 116, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 19 DG H1 14 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 602, 443, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 3 DT H7 19 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 602, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H7 4 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 116, r1= 3.10, r2= 3.60, r3= 7.81, r4= 8.31,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H7 11 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 348, r1= 3.10, r2= 3.60, r3= 7.81, r4= 8.31,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H7 14 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 443, r1= 3.10, r2= 3.60, r3= 7.81, r4= 8.31,
nstep1=7000,  igr1=  81,  82,  83,
 &end
#
# 3 DT H1' 19 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  75, 602, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 3 DT H1' 4 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  75, 116, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 3 DT H6 11 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  78, 348, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 2 DG H1' 11 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  42, 348, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 2 DG Q2' 4 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 116, r1= 3.10, r2= 3.60, r3= 7.30, r4= 7.80,
nstep1=7000,  igr1=  61,  62,
 &end
#
# 25 DA H1' 6 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 796, 184, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 25 DA H8 6 DG H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 796, 184, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,  &end
#
# 25 DA H8 16 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 796, 509, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 25 DA H8 21 G1L H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 796, 677, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 22 DT H6 21 G1L H1 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 697, 677, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 22 DT H7 16 DG H1 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 509, r1= 2.00, r2= 2.50, r3= 6.00, r4= 6.50, nstep1=7000, 
 igr1= 700, 701, 702,
 &end
#
# 12 DA H2 14 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 384, 437, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 12 DA H2 8 DG H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 384, 241, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 12 DA H2 13 DC H2' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 384, 420, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 12 DA H2 14 DG Q2' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 384,  -1, r1= 3.10, r2= 3.60, r3= 7.30, r4= 7.80, nstep1=7000, 
 igr2= 453, 454,
 &end
#
# 5 G1L H22 7 DG H8 2.5 5.0  (#medium)
 &rst
  ixpk= 0, nxpk= 0, iat= 155, 211, r1= 2.00, r2= 2.50, r3= 5.00, r4= 5.50, nstep1=7000,  &end
#
# 5 G1L H21 7 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 154, 211, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 5 G1L H21 11 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 154, 342, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 5 G1L H22 11 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 155, 342, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 19 DG H21 4 DG H8 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 605, 110, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 9 DT H7 8 DG H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 241, r1= 3.10, r2= 3.60, r3= 7.81, r4= 8.31, nstep1=7000, 
 igr1= 280, 281, 282,
 &end
#
# 9 DT H1' 10 DG H1' 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 274, 306, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, nstep1=7000,   &end
#
# 17 DC H2' 18 DC H6 3.6 6.0  (#weak)
 &rst
  ixpk= 0, nxpk= 0, iat= 549, 566, r1= 3.10, r2= 3.60, r3= 6.00, r4= 6.50, 
      rk2=40.0, rk3=40.0, ir6=1, ialtd=0,
 &end
#
# 11 DG Q2' 12 DA H2 5.0 10.0  (#long)
 &rst
  ixpk= 0, nxpk= 0, iat=  -1, 384, r1= 4.50, r2= 5.00, r3=11.22, r4=11.72,
 igr1= 358, 359, rk2=40.0, rk3=0.0,
 &end
#
# 14 DG H1' 1 DT H7 5.0 10.0  (#long)
 &rst
  ixpk= 0, nxpk= 0, iat= 434,  -1, r1= 4.50, r2= 5.00, r3=12.01, r4=12.51,
 igr2=  16,  17,  18,
 &end
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Contact the webmaster for help, if required. Saturday, May 4, 2024 12:20:24 AM GMT (wattos1)
image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	565355	2m53	19035	cing	1-original	1	AMBER	distance	hydrogen bond	simple