#
#  1 ACE M	2 VAL HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,   8, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,

      rk2=0.0, rk3=32.0, ir6=1, ialtd=0,
 igr1=   1,   3,   4,
 &end
#
#  1 ACE M	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  10, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=   1,   3,   4,
 &end
#
#  2 VAL HB	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  12,  10, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  2 VAL HB	2 VAL HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  12,   8, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  2 VAL MG1	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  10, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG1	2 VAL HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  12, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG1	3 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  34, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG1	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  25, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG1	3 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  26, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG1	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  48, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  14,  15,  16,
 &end
#
#  2 VAL MG2	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  10, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  18,  19,  20,
 &end
#
#  2 VAL MG2	2 VAL HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  12, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  18,  19,  20,
 &end
#
#  2 VAL MG1	2 VAL MG2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71,
 igr1=  14,  15,  16,
 igr2=  18,  19,  20,
 &end
#
#  2 VAL MG2	2 VAL HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,   8, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  18,  19,  20,
 &end
#
#  2 VAL MG2	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  25, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  18,  19,  20,
 &end
#
#  3 PRO HB2	3 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  31,  34, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB2	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  31,  25, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB2	3 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  31,  26, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB3	3 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  32,  34, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB3	3 PRO HB2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  32,  31, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB3	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  32,  25, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HB3	3 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  32,  26, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HD2	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  25,  10, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HD3	2 VAL HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  26,  10, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO HD2	3 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  25,  26, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  3 PRO QG	3 PRO HA 	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  34, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr1=  28,  29,
 &end
#
#  3 PRO QG	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  25, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr1=  28,  29,
 &end
#
#  3 PRO QG	3 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  26, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr1=  28,  29,
 &end
#
#  4 PRO HA	3 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  48,  25, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB2	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  48, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB2	4 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  39, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB2	4 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  45,  40, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB3	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  46,  48, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB3	4 PRO HB2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  46,  45, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB3	4 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  46,  39, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HB3	4 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  46,  40, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HD2	3 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  39,  34, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HD2	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  39,  48, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HD3	3 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  40,  34, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  4 PRO HD2	4 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  39,  40, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB2	5 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  59,  62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB2	5 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  59,  53, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB2	5 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  59,  54, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB3	5 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB3	5 PRO HB2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  59, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB3	5 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  53, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HB3	5 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  60,  54, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HD2	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  53,  48, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HD3	4 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  54,  48, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  5 PRO HD2	5 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  53,  54, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HA	7 ILE HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  76,  80, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB2	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  73,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB2	6 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  73,  67, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB2	6 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  73,  68, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB2	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  73,  82, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB3	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  74,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB3	6 PRO HB2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  74,  73, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB3	6 PRO HD2	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  74,  67, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB3	6 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  74,  68, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HB3	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  74,  82, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HD2	5 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  67,  62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HD2	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  67,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HD3	5 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  68,  62, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HD3	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  68,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO HD2	6 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  67,  68, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  6 PRO QG	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  76, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr1=  70,  71,
 &end
#
#  6 PRO QG	6 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  68, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr1=  70,  71,
 &end
#
#  7 ILE HA	8 NHE QN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  82,  -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr2=  99, 100,
 &end
#
#  7 ILE HA	7 ILE HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  82,  80, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HB	8 NHE QN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  84,  -1, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
 igr2=  99, 100,
 &end
#
#  7 ILE HB	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  84,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HB	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  84,  82, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HB	7 ILE HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  84,  80, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE MD	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  76, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  93,  94,  95,
 &end
#
#  7 ILE MD	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  82, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  93,  94,  95,
 &end
#
#  7 ILE MD	7 ILE HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  84, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  93,  94,  95,
 &end
#
#  7 ILE HG12	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  90,  76, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG12	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  90,  82, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG12	7 ILE HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  90,  84, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG12	7 ILE MD	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  90,  -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr2=  93,  94,  95,
 &end
#
#  7 ILE HG12	7 ILE HN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  90,  80, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG13	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  91,  82, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG13	7 ILE HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  91,  84, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE HG13	7 ILE MD	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  91,  -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr2=  93,  94,  95,
 &end
#
#  7 ILE HG13	7 ILE HG12	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  91,  90, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50,  &end
#
#  7 ILE MG	8 NHE QN	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.74, r4= 7.24,
 igr1=  86,  87,  88,
 igr2=  99, 100,
 &end
#
#  7 ILE MG	6 PRO HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  76, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  86,  87,  88,
 &end
#
#  7 ILE MG	6 PRO HD3	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  68, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  86,  87,  88,
 &end
#
#  7 ILE MG	7 ILE HA	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  82, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  86,  87,  88,
 &end
#
#  7 ILE MG	7 ILE HB	5.0
 &rst
  ixpk= 0, nxpk= 0, iat=  -1,  84, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50,
 igr1=  86,  87,  88,
 &end
# 100 atoms read from pdb file ../MIN/NF1586_vac_min1.pdb.
# 2 VAL JHNA:  (2 VAL H)-(2 VAL N)-(2 VAL CA)-(2 VAL HA)   7.4   7.6
 &rst     iat =     8,     7,     9,    10,
	  r1 =   6.4, r2 =   7.4, r3 =   7.6, r4 =   8.6,
	  rjcoef = -4.90, -6.10, 7.90,
	  rk2 =   5.0, rk3 =   5.0,				&end

# 7 ILE JHNA:  (7 ILE H)-(7 ILE N)-(7 ILE CA)-(7 ILE HA)   7.9   8.1
 &rst     iat =    80,    79,    81,    82,
	  r1 =   6.9, r2 =   7.9, r3 =   8.1, r4 =   9.1,
	  rjcoef = -4.90, -6.10, 7.90,
	&end

