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
	560357	2rsq	11502	cing	1-original	1	AMBER	distance	NOE	simple

#
#  24 SER HA  27 ASP HB2 4.01
 &rst iat=  325, 364, r1= 3.51, r2= 4.01,
 r3= 4.01, r4= 4.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 SER HA  27 ASP HB3 4.66
 &rst iat=  325, 365, r1= 4.16, r2= 4.66,
 r3= 4.66, r4= 5.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 SER HA  28 ALA H 4.41
 &rst iat=  325, 372, r1= 3.91, r2= 4.41,
 r3= 4.41, r4= 4.91,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 SER HA  26 VAL H 5.90
 &rst iat=  325, 344, r1= 5.40, r2= 5.90,
 r3= 5.90, r4= 6.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 SER HA  27 ASP H 3.91
 &rst iat=  325, 360, r1= 3.41, r2= 3.91,
 r3= 3.91, r4= 4.41,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  2 ALA 1HB 2HB 3HB    2 ALA H 3.67 
 &rst iat= 21, -1, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91,
 igr1= 0,  igr2= 25, 26, 27,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  2 ALA H  3 SER HA 4.12
 &rst iat=  21, 33, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  2 ALA 1HB 2HB 3HB    3 SER H 4.35 
 &rst iat= -1, 31, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72,
 igr1= 25, 26, 27,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  4 ASP 2HB 3HB    3 SER HA 4.43 
 &rst iat= 33, -1, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47,
 igr1= 0,  igr2= 46, 47,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  3 SER HA  5 SER H 4.31
 &rst iat=  33, 54, r1= 3.81, r2= 4.31,
 r3= 4.31, r4= 4.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  3 SER HB3  4 ASP H 4.20
 &rst iat=  36, 42, r1= 3.70, r2= 4.20,
 r3= 4.20, r4= 4.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  4 ASP 2HB 3HB    4 ASP H 3.81 
 &rst iat= 42, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78,
 igr1= 0,  igr2= 46, 47,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  5 SER H  5 SER HB3 4.07
 &rst iat=  54, 59, r1= 3.57, r2= 4.07,
 r3= 4.07, r4= 4.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  6 GLY 2HA 3HA    7 ASN H 2.80 
 &rst iat= -1, 72, r1= 2.64, r2= 3.14, r3= 3.14, r4= 3.64,
 igr1= 67, 68,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  6 GLY 2HA 3HA    7 ASN HD22 5.44 
 &rst iat= -1, 82, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61,
 igr1= 67, 68,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  7 ASN H  7 ASN HB2 4.06
 &rst iat=  72, 76, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  7 ASN H  8 GLN H 4.09
 &rst iat=  72, 86, r1= 3.59, r2= 4.09,
 r3= 4.09, r4= 4.59,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  7 ASN HA  7 ASN HD21 4.27
 &rst iat=  74, 81, r1= 3.77, r2= 4.27,
 r3= 4.27, r4= 4.77,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  7 ASN HA  8 GLN H 3.46
 &rst iat=  74, 86, r1= 2.96, r2= 3.46,
 r3= 3.46, r4= 3.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  7 ASN HB2  8 GLN H 4.37
 &rst iat=  76, 86, r1= 3.87, r2= 4.37,
 r3= 4.37, r4= 4.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  7 ASN HB3  8 GLN H 4.46
 &rst iat=  77, 86, r1= 3.96, r2= 4.46,
 r3= 4.46, r4= 4.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN H  8 GLN HB2 3.84
 &rst iat=  86, 90, r1= 3.34, r2= 3.84,
 r3= 3.84, r4= 4.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN H  8 GLN HB3 3.62
 &rst iat=  86, 91, r1= 3.12, r2= 3.62,
 r3= 3.62, r4= 4.12,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN H  8 GLN HG3 3.65
 &rst iat=  86, 94, r1= 3.15, r2= 3.65,
 r3= 3.65, r4= 4.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HA  8 GLN HB3 2.68
 &rst iat=  88, 91, r1= 2.18, r2= 2.68,
 r3= 2.68, r4= 3.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HA  8 GLN HE21 5.16
 &rst iat=  88, 98, r1= 4.66, r2= 5.16,
 r3= 5.16, r4= 5.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HA  9 GLY H 2.77
 &rst iat=  88, 103, r1= 2.27, r2= 2.77,
 r3= 2.77, r4= 3.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HB2  8 GLN HG3 2.40
 &rst iat=  90, 94, r1= 1.90, r2= 2.40,
 r3= 2.40, r4= 2.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HB2  9 GLY H 4.34
 &rst iat=  90, 103, r1= 3.84, r2= 4.34,
 r3= 4.34, r4= 4.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HB3  9 GLY H 3.51
 &rst iat=  91, 103, r1= 3.01, r2= 3.51,
 r3= 3.51, r4= 4.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  8 GLN HG3  9 GLY H 4.76
 &rst iat=  94, 103, r1= 4.26, r2= 4.76,
 r3= 4.76, r4= 5.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  9 GLY H  10 THR H 3.96
 &rst iat=  103, 110, r1= 3.46, r2= 3.96,
 r3= 3.96, r4= 4.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  9 GLY H  56 THR HB 4.54
 &rst iat=  103, 806, r1= 4.04, r2= 4.54,
 r3= 4.54, r4= 5.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  9 GLY 2HA 3HA    9 GLY H 2.78 
 &rst iat= 103, -1, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62,
 igr1= 0,  igr2= 105, 106,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  9 GLY 2HA 3HA    10 THR H 2.56 
 &rst iat= -1, 110, r1= 2.37, r2= 2.87, r3= 2.87, r4= 3.37,
 igr1= 105, 106,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  9 GLY 2HA 3HA    10 THR 1HG2 2HG2 3HG2  4.89
 &rst iat= -1, -1, r1= 6.09, r2= 6.59, r3= 6.59, r4= 7.09,
 igr1= 105, 106,   igr2= 116, 117, 118,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  9 GLY 2HA 3HA    56 THR HB 3.95 
 &rst iat= -1, 806, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93,
 igr1= 105, 106,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  9 GLY 2HA 3HA    56 THR 1HG2 2HG2 3HG2  4.76
 &rst iat= -1, -1, r1= 5.92, r2= 6.42, r3= 6.42, r4= 6.92,
 igr1= 105, 106,   igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR H  10 THR HB 3.23
 &rst iat=  110, 114, r1= 2.73, r2= 3.23,
 r3= 3.23, r4= 3.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR 1HG2 2HG2 3HG2    10 THR H 3.71 
 &rst iat= 110, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96,
 igr1= 0,  igr2= 116, 117, 118,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR H  11 LEU H 4.38
 &rst iat=  110, 124, r1= 3.88, r2= 4.38,
 r3= 4.38, r4= 4.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR H  56 THR HB 4.77
 &rst iat=  110, 806, r1= 4.27, r2= 4.77,
 r3= 4.77, r4= 5.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    10 THR H 4.69 
 &rst iat= 110, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR HA  10 THR HB 2.40
 &rst iat=  112, 114, r1= 1.90, r2= 2.40,
 r3= 2.40, r4= 2.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR 1HG2 2HG2 3HG2    10 THR HA 3.23 
 &rst iat= 112, -1, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38,
 igr1= 0,  igr2= 116, 117, 118,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR HA  11 LEU H 2.59
 &rst iat=  112, 124, r1= 2.09, r2= 2.59,
 r3= 2.59, r4= 3.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR HA  11 LEU HB2 4.51
 &rst iat=  112, 128, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR HA  56 THR HA 4.48
 &rst iat=  112, 804, r1= 3.98, r2= 4.48,
 r3= 4.48, r4= 4.98,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR HA  56 THR HB 3.32
 &rst iat=  112, 806, r1= 2.82, r2= 3.32,
 r3= 3.32, r4= 3.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    10 THR HA 4.64 
 &rst iat= 112, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR HB  11 LEU H 3.83
 &rst iat=  114, 124, r1= 3.33, r2= 3.83,
 r3= 3.83, r4= 4.33,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 THR 1HG2 2HG2 3HG2    11 LEU H 3.76 
 &rst iat= -1, 124, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02,
 igr1= 116, 117, 118,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 THR 1HG2 2HG2 3HG2    12 CYS 2HB 3HB  4.53
 &rst iat= -1, -1, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61,
 igr1= 116, 117, 118,   igr2= 147, 148,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU H  11 LEU HB2 3.17
 &rst iat=  124, 128, r1= 2.67, r2= 3.17,
 r3= 3.17, r4= 3.67,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU H  11 LEU HB3 3.19
 &rst iat=  124, 129, r1= 2.69, r2= 3.19,
 r3= 3.19, r4= 3.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU H  11 LEU HG 4.59
 &rst iat=  124, 131, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    11 LEU H 4.45 
 &rst iat= 124, -1, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84,
 igr1= 0,  igr2= 133, 134, 135,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU H  11 LEU CG 3.97
 &rst iat=  124, 130, r1= 3.47, r2= 3.97,
 r3= 8.37, r4= 8.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU H  12 CYS H 4.56
 &rst iat=  124, 143, r1= 4.06, r2= 4.56,
 r3= 4.56, r4= 5.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    11 LEU H 4.07 
 &rst iat= 124, -1, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU HA  11 LEU HG 3.80
 &rst iat=  126, 131, r1= 3.30, r2= 3.80,
 r3= 3.80, r4= 4.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    11 LEU HA 3.77 
 &rst iat= 126, -1, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03,
 igr1= 0,  igr2= 133, 134, 135,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    11 LEU HA 3.34 
 &rst iat= 126, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51,
 igr1= 0,  igr2= 137, 138, 139,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU HA  11 LEU CG 3.34
 &rst iat=  126, 130, r1= 2.84, r2= 3.34,
 r3= 7.74, r4= 8.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU HA  12 CYS H 2.78
 &rst iat=  126, 143, r1= 2.28, r2= 2.78,
 r3= 2.78, r4= 3.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU HA  12 CYS HA 4.51
 &rst iat=  126, 145, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  12 CYS 2HB 3HB    11 LEU HA 4.15 
 &rst iat= 126, -1, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16,
 igr1= 0,  igr2= 147, 148,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU HA  55 THR H 4.28
 &rst iat=  126, 788, r1= 3.78, r2= 4.28,
 r3= 4.28, r4= 4.78,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU HA  56 THR H 4.26
 &rst iat=  126, 802, r1= 3.76, r2= 4.26,
 r3= 4.26, r4= 4.76,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU HA  56 THR HA 3.59
 &rst iat=  126, 804, r1= 3.09, r2= 3.59,
 r3= 3.59, r4= 4.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU HA  56 THR HB 4.82
 &rst iat=  126, 806, r1= 4.32, r2= 4.82,
 r3= 4.82, r4= 5.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    11 LEU HA 3.47 
 &rst iat= 126, -1, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    11 LEU HB3 3.10 
 &rst iat= 129, -1, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22,
 igr1= 0,  igr2= 133, 134, 135,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU HB3  12 CYS H 3.80
 &rst iat=  129, 143, r1= 3.30, r2= 3.80,
 r3= 3.80, r4= 4.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    11 LEU HB3 5.48 
 &rst iat= 129, -1, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN 2HG 3HG    11 LEU HG 5.15 
 &rst iat= 131, -1, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU HG  55 THR HA 5.29
 &rst iat=  131, 790, r1= 4.79, r2= 5.29,
 r3= 5.29, r4= 5.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    40 GLN HB3 3.72 
 &rst iat= -1, 552, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97,
 igr1= 133, 134, 135,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    40 GLN HE21 4.93 
 &rst iat= -1, 559, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42,
 igr1= 133, 134, 135,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    40 GLN 2HG 3HG  4.17
 &rst iat= -1, -1, r1= 5.12, r2= 5.62, r3= 5.62, r4= 6.12,
 igr1= 133, 134, 135,   igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD1 2HD1 3HD1    56 THR H 4.62 
 &rst iat= -1, 802, r1= 5.05, r2= 5.55, r3= 5.55, r4= 6.05,
 igr1= 133, 134, 135,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    12 CYS H 3.46 
 &rst iat= -1, 143, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    40 GLN HE22 5.27 
 &rst iat= -1, 560, r1= 5.83, r2= 6.33, r3= 6.33, r4= 6.83,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    40 GLN 2HG 3HG  3.26
 &rst iat= -1, -1, r1= 3.89, r2= 4.39, r3= 4.39, r4= 4.89,
 igr1= 137, 138, 139,   igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    54 HID HB2 4.28 
 &rst iat= -1, 775, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    54 HID HB3 4.02 
 &rst iat= -1, 776, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    55 THR H 4.72 
 &rst iat= -1, 788, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    55 THR HA 3.54 
 &rst iat= -1, 790, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU CG  40 GLN H 3.88
 &rst iat=  130, 547, r1= 3.38, r2= 3.88,
 r3= 8.28, r4= 8.78,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU CG  40 GLN HB2 3.63
 &rst iat=  130, 551, r1= 3.13, r2= 3.63,
 r3= 8.03, r4= 8.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU CG  40 GLN HE21 4.68
 &rst iat=  130, 559, r1= 4.18, r2= 4.68,
 r3= 9.08, r4= 9.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 LEU CG  40 GLN HE22 5.47
 &rst iat=  130, 560, r1= 4.97, r2= 5.47,
 r3= 9.87, r4= 10.37,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    11 LEU CG 4.03 
 &rst iat= 130, -1, r1= 4.02, r2= 4.52, r3= 8.92, r4= 9.42,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    54 HID HA 5.27 
 &rst iat= -1, 773, r1= 5.83, r2= 6.33, r3= 6.33, r4= 6.83,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU 1HD2 2HD2 3HD2    55 THR HA 4.21 
 &rst iat= -1, 790, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 137, 138, 139,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  11 LEU CG  55 THR HB 3.69
 &rst iat=  130, 792, r1= 3.19, r2= 3.69,
 r3= 8.09, r4= 8.59,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  12 CYS 2HB 3HB    12 CYS H 2.89 
 &rst iat= 143, -1, r1= 2.74, r2= 3.24, r3= 3.24, r4= 3.74,
 igr1= 0,  igr2= 147, 148,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS H  54 HID HA 4.54
 &rst iat=  143, 773, r1= 4.04, r2= 4.54,
 r3= 4.54, r4= 5.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  12 CYS H  55 THR H 3.51
 &rst iat=  143, 788, r1= 3.01, r2= 3.51,
 r3= 3.51, r4= 4.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    12 CYS H 5.29 
 &rst iat= 143, -1, r1= 5.85, r2= 6.35, r3= 6.35, r4= 6.85,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    12 CYS H 4.58 
 &rst iat= 143, -1, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS 2HB 3HB    12 CYS HA 2.87 
 &rst iat= 145, -1, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72,
 igr1= 0,  igr2= 147, 148,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS HA  13 THR H 2.69
 &rst iat=  145, 154, r1= 2.19, r2= 2.69,
 r3= 2.69, r4= 3.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  12 CYS 2HB 3HB    13 THR H 3.13 
 &rst iat= -1, 154, r1= 3.01, r2= 3.51, r3= 3.51, r4= 4.01,
 igr1= 147, 148,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS 2HB 3HB    13 THR HB 5.02 
 &rst iat= -1, 158, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13,
 igr1= 147, 148,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS 2HB 3HB    14 LEU 1HD1 2HD1 3HD1  4.43
 &rst iat= -1, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47,
 igr1= 147, 148,   igr2= 177, 178, 179,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS 2HB 3HB    55 THR H 4.87 
 &rst iat= -1, 788, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97,
 igr1= 147, 148,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYS 2HB 3HB    56 THR 1HG2 2HG2 3HG2  5.47
 &rst iat= -1, -1, r1= 6.87, r2= 7.37, r3= 7.37, r4= 7.87,
 igr1= 147, 148,   igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR H  13 THR HB 3.34
 &rst iat=  154, 158, r1= 2.84, r2= 3.34,
 r3= 3.34, r4= 3.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    13 THR H 4.25 
 &rst iat= 154, -1, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60,
 igr1= 0,  igr2= 160, 161, 162,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR H  14 LEU H 4.59
 &rst iat=  154, 168, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR H  54 HID HA 5.10
 &rst iat=  154, 773, r1= 4.60, r2= 5.10,
 r3= 5.10, r4= 5.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    13 THR HA 3.66 
 &rst iat= 156, -1, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90,
 igr1= 0,  igr2= 160, 161, 162,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR HA  14 LEU H 3.07
 &rst iat=  156, 168, r1= 2.57, r2= 3.07,
 r3= 3.07, r4= 3.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR HA  53 VAL H 3.88
 &rst iat=  156, 755, r1= 3.38, r2= 3.88,
 r3= 3.88, r4= 4.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR HA  54 HID HA 3.36
 &rst iat=  156, 773, r1= 2.86, r2= 3.36,
 r3= 3.36, r4= 3.86,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR HA  55 THR H 4.45
 &rst iat=  156, 788, r1= 3.95, r2= 4.45,
 r3= 4.45, r4= 4.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR HB  79 GLY H 4.25
 &rst iat=  158, 1148, r1= 3.75, r2= 4.25,
 r3= 4.25, r4= 4.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    14 LEU H 4.00 
 &rst iat= -1, 168, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    15 GLU H 4.08 
 &rst iat= -1, 187, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    52 LEU HA 4.46 
 &rst iat= -1, 738, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    52 LEU HB3 4.28 
 &rst iat= -1, 741, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    53 VAL H 4.09 
 &rst iat= -1, 755, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    54 HID HD2 4.35 
 &rst iat= -1, 784, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  13 THR 1HG2 2HG2 3HG2    79 GLY H 5.48 
 &rst iat= -1, 1148, r1= 6.08, r2= 6.58, r3= 6.58, r4= 7.08,
 igr1= 160, 161, 162,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU H  14 LEU HB2 3.84
 &rst iat=  168, 172, r1= 3.34, r2= 3.84,
 r3= 3.84, r4= 4.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  14 LEU HG 5.13
 &rst iat=  168, 175, r1= 4.63, r2= 5.13,
 r3= 5.13, r4= 5.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  15 GLU H 4.75
 &rst iat=  168, 187, r1= 4.25, r2= 4.75,
 r3= 4.75, r4= 5.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  52 LEU HA 4.60
 &rst iat=  168, 738, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  53 VAL H 3.74
 &rst iat=  168, 755, r1= 3.24, r2= 3.74,
 r3= 3.74, r4= 4.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  53 VAL HB 4.35
 &rst iat=  168, 759, r1= 3.85, r2= 4.35,
 r3= 4.35, r4= 4.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU H  54 HID HA 4.14
 &rst iat=  168, 773, r1= 3.64, r2= 4.14,
 r3= 4.14, r4= 4.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    14 LEU H 4.96 
 &rst iat= 168, -1, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HA  14 LEU HG 3.23
 &rst iat=  170, 175, r1= 2.73, r2= 3.23,
 r3= 3.23, r4= 3.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    14 LEU HA 3.55 
 &rst iat= 170, -1, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76,
 igr1= 0,  igr2= 177, 178, 179,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HA  15 GLU H 3.05
 &rst iat=  170, 187, r1= 2.55, r2= 3.05,
 r3= 3.05, r4= 3.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HE1 HE2    14 LEU HA 4.78 
 &rst iat= 170, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87,
 igr1= 0,  igr2= 212, 216,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    14 LEU HA 4.44 
 &rst iat= 170, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  78 MET 1HE 2HE 3HE    14 LEU HA 5.50 
 &rst iat= 170, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    14 LEU HB2 3.81 
 &rst iat= 172, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08,
 igr1= 0,  igr2= 177, 178, 179,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HB2  15 GLU H 4.68
 &rst iat=  172, 187, r1= 4.18, r2= 4.68,
 r3= 4.68, r4= 5.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HE1 HE2    14 LEU HB2 3.73 
 &rst iat= 172, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69,
 igr1= 0,  igr2= 212, 216,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HB2  53 VAL H 5.24
 &rst iat=  172, 755, r1= 4.74, r2= 5.24,
 r3= 5.24, r4= 5.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU HB2  53 VAL HB 3.93
 &rst iat=  172, 759, r1= 3.43, r2= 3.93,
 r3= 3.93, r4= 4.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    14 LEU HB2 5.00 
 &rst iat= 172, -1, r1= 5.50, r2= 6.00, r3= 6.00, r4= 6.50,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    14 LEU HB3 3.82 
 &rst iat= 173, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09,
 igr1= 0,  igr2= 177, 178, 179,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HB3  15 GLU H 4.19
 &rst iat=  173, 187, r1= 3.69, r2= 4.19,
 r3= 4.19, r4= 4.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HD1 HD2    14 LEU HB3 4.09 
 &rst iat= 173, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09,
 igr1= 0,  igr2= 210, 218,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    14 LEU HB3 3.69 
 &rst iat= 173, -1, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64,
 igr1= 0,  igr2= 212, 216,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HB3  53 VAL HB 4.66
 &rst iat=  173, 759, r1= 4.16, r2= 4.66,
 r3= 4.66, r4= 5.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU HG  15 GLU H 5.15
 &rst iat=  175, 187, r1= 4.65, r2= 5.15,
 r3= 5.15, r4= 5.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    14 LEU HG 4.78 
 &rst iat= 175, -1, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU HG  78 MET HG2 4.60
 &rst iat=  175, 1138, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU HG  78 MET HG3 4.44
 &rst iat=  175, 1139, r1= 3.94, r2= 4.44,
 r3= 4.44, r4= 4.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    15 GLU H 4.54 
 &rst iat= -1, 187, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95,
 igr1= 177, 178, 179,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    16 PHE HE1 HE2  4.98
 &rst iat= -1, -1, r1= 6.21, r2= 6.71, r3= 6.71, r4= 7.21,
 igr1= 177, 178, 179,   igr2= 212, 216,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    59 SER H 4.53 
 &rst iat= -1, 849, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94,
 igr1= 177, 178, 179,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    75 LEU 1HD2 2HD2 3HD2  3.59
 &rst iat= -1, -1, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68,
 igr1= 177, 178, 179,   igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    78 MET HG2 3.87 
 &rst iat= -1, 1138, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15,
 igr1= 177, 178, 179,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    78 MET HG3 4.19 
 &rst iat= -1, 1139, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53,
 igr1= 177, 178, 179,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    78 MET 1HE 2HE 3HE  3.67
 &rst iat= -1, -1, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79,
 igr1= 177, 178, 179,   igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 LEU 1HD1 2HD1 3HD1    79 GLY H 5.26 
 &rst iat= -1, 1148, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82,
 igr1= 177, 178, 179,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU H  15 GLU HG2 4.28
 &rst iat=  187, 194, r1= 3.78, r2= 4.28,
 r3= 4.28, r4= 4.78,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU H  15 GLU HG3 4.54
 &rst iat=  187, 195, r1= 4.04, r2= 4.54,
 r3= 4.54, r4= 5.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU 2HB 3HB    15 GLU H 3.29 
 &rst iat= 187, -1, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19,
 igr1= 0,  igr2= 191, 192,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    15 GLU H 4.05 
 &rst iat= 187, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU H  77 GLY H 4.37
 &rst iat=  187, 1124, r1= 3.87, r2= 4.37,
 r3= 4.37, r4= 4.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  15 GLU HG2 4.12
 &rst iat=  189, 194, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  15 GLU HG3 4.00
 &rst iat=  189, 195, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  16 PHE H 3.12
 &rst iat=  189, 202, r1= 2.62, r2= 3.12,
 r3= 3.12, r4= 3.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HD1 HD2    15 GLU HA 4.33 
 &rst iat= 189, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36,
 igr1= 0,  igr2= 210, 218,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU HA  52 LEU HA 3.52
 &rst iat=  189, 738, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  52 LEU HG 5.25
 &rst iat=  189, 743, r1= 4.75, r2= 5.25,
 r3= 5.25, r4= 5.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  52 LEU CG 4.04
 &rst iat=  189, 742, r1= 3.54, r2= 4.04,
 r3= 8.44, r4= 8.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  53 VAL H 4.52
 &rst iat=  189, 755, r1= 4.02, r2= 4.52,
 r3= 4.52, r4= 5.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HG2  16 PHE H 4.57
 &rst iat=  194, 202, r1= 4.07, r2= 4.57,
 r3= 4.57, r4= 5.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HG2  52 LEU CG 4.40
 &rst iat=  194, 742, r1= 3.90, r2= 4.40,
 r3= 8.80, r4= 9.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HG3  52 LEU HA 5.50
 &rst iat=  195, 738, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HG3  52 LEU CG 3.63
 &rst iat=  195, 742, r1= 3.13, r2= 3.63,
 r3= 8.03, r4= 8.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU 2HB 3HB    16 PHE H 3.77 
 &rst iat= -1, 202, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    16 PHE HA 5.39 
 &rst iat= -1, 204, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    50 MET HG2 5.09 
 &rst iat= -1, 710, r1= 5.21, r2= 5.71, r3= 5.71, r4= 6.21,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    52 LEU CG 3.67 
 &rst iat= -1, 742, r1= 3.62, r2= 4.12, r3= 8.52, r4= 9.02,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    77 GLY H 3.86 
 &rst iat= -1, 1124, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    77 GLY 2HA 3HA  4.81
 &rst iat= -1, -1, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56,
 igr1= 191, 192,   igr2= 1126, 1127,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    78 MET H 5.24 
 &rst iat= -1, 1131, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU 2HB 3HB    78 MET HA 4.67 
 &rst iat= -1, 1133, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74,
 igr1= 191, 192,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE H  16 PHE HB2 3.78
 &rst iat=  202, 206, r1= 3.28, r2= 3.78,
 r3= 3.78, r4= 4.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE H  16 PHE HB3 3.93
 &rst iat=  202, 207, r1= 3.43, r2= 3.93,
 r3= 3.93, r4= 4.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HD1 HD2    16 PHE H 3.60 
 &rst iat= 202, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54,
 igr1= 0,  igr2= 210, 218,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    16 PHE HA 3.59 
 &rst iat= 204, -1, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53,
 igr1= 0,  igr2= 210, 218,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    16 PHE HA 5.04 
 &rst iat= 204, -1, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16,
 igr1= 0,  igr2= 212, 216,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HA  17 ALA H 2.99
 &rst iat=  204, 222, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HA  17 ALA HA 5.28
 &rst iat=  204, 224, r1= 4.78, r2= 5.28,
 r3= 5.28, r4= 5.78,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    16 PHE HA 3.98 
 &rst iat= 204, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28,
 igr1= 0,  igr2= 226, 227, 228,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    16 PHE HA 5.36 
 &rst iat= 204, -1, r1= 5.94, r2= 6.44, r3= 6.44, r4= 6.94,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HA  74 VAL H 5.07
 &rst iat=  204, 1067, r1= 4.57, r2= 5.07,
 r3= 5.07, r4= 5.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HA  75 LEU HA 3.53
 &rst iat=  204, 1085, r1= 3.03, r2= 3.53,
 r3= 3.53, r4= 4.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    16 PHE HA 4.53 
 &rst iat= 204, -1, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HA  76 LYS H 3.63
 &rst iat=  204, 1102, r1= 3.13, r2= 3.63,
 r3= 3.63, r4= 4.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HA  76 LYS HA 5.29
 &rst iat=  204, 1104, r1= 4.79, r2= 5.29,
 r3= 5.29, r4= 5.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HB2  17 ALA H 4.66
 &rst iat=  206, 222, r1= 4.16, r2= 4.66,
 r3= 4.66, r4= 5.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    16 PHE HB2 3.82 
 &rst iat= 206, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09,
 igr1= 0,  igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HB2  51 VAL HB 4.08
 &rst iat=  206, 724, r1= 3.58, r2= 4.08,
 r3= 4.08, r4= 4.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    16 PHE HB2 4.90 
 &rst iat= 206, -1, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38,
 igr1= 0,  igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    16 PHE HB2 4.69 
 &rst iat= 206, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HB3  17 ALA H 3.95
 &rst iat=  207, 222, r1= 3.45, r2= 3.95,
 r3= 3.95, r4= 4.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HB3  18 VAL H 5.50
 &rst iat=  207, 232, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    16 PHE HB3 3.84 
 &rst iat= 207, -1, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11,
 igr1= 0,  igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HB3  51 VAL HB 4.25
 &rst iat=  207, 724, r1= 3.75, r2= 4.25,
 r3= 4.25, r4= 4.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    16 PHE HB3 4.59 
 &rst iat= 207, -1, r1= 5.01, r2= 5.51, r3= 5.51, r4= 6.01,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HB3  73 ALA HA 4.75
 &rst iat=  207, 1059, r1= 4.25, r2= 4.75,
 r3= 4.75, r4= 5.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HB3  74 VAL H 4.95
 &rst iat=  207, 1067, r1= 4.45, r2= 4.95,
 r3= 4.95, r4= 5.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 PHE HB3  75 LEU HA 4.45
 &rst iat=  207, 1085, r1= 3.95, r2= 4.45,
 r3= 4.45, r4= 4.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    16 PHE HB3 5.15 
 &rst iat= 207, -1, r1= 5.68, r2= 6.18, r3= 6.18, r4= 6.68,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    17 ALA H 3.89 
 &rst iat= -1, 222, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    17 ALA 1HB 2HB 3HB  5.50
 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91,
 igr1= 210, 218,   igr2= 226, 227, 228,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    18 VAL 1HG1 2HG1 3HG1  4.33
 &rst iat= -1, -1, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34,
 igr1= 210, 218,   igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    51 VAL 1HG1 2HG1 3HG1  5.50
 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91,
 igr1= 210, 218,   igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    52 LEU HA 5.33 
 &rst iat= -1, 738, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    62 VAL 1HG1 2HG1 3HG1  3.92
 &rst iat= -1, -1, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78,
 igr1= 210, 218,   igr2= 898, 899, 900,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    63 GLN HA 4.79 
 &rst iat= -1, 910, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    63 GLN 2HG 3HG  4.36
 &rst iat= -1, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99,
 igr1= 210, 218,   igr2= 915, 916,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    66 LEU 1HD1 2HD1 3HD1  3.81
 &rst iat= -1, -1, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 210, 218,   igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    73 ALA HA 4.37 
 &rst iat= -1, 1059, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    73 ALA 1HB 2HB 3HB  3.65
 &rst iat= -1, -1, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42,
 igr1= 210, 218,   igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    74 VAL H 4.14 
 &rst iat= -1, 1067, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU H 4.19 
 &rst iat= -1, 1083, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU HA 3.76 
 &rst iat= -1, 1085, r1= 3.72, r2= 4.22, r3= 4.22, r4= 4.72,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU HB2 5.37 
 &rst iat= -1, 1087, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU HB3 4.27 
 &rst iat= -1, 1088, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU HG 5.27 
 &rst iat= -1, 1090, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    75 LEU 1HD2 2HD2 3HD2  4.11
 &rst iat= -1, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04,
 igr1= 210, 218,   igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HD1 HD2    76 LYS H 4.41 
 &rst iat= -1, 1102, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45,
 igr1= 210, 218,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    62 VAL HB 4.09 
 &rst iat= -1, 896, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    62 VAL 1HG1 2HG1 3HG1  3.54
 &rst iat= -1, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27,
 igr1= 212, 216,   igr2= 898, 899, 900,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    63 GLN H 4.34 
 &rst iat= -1, 908, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    63 GLN HA 3.98 
 &rst iat= -1, 910, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    63 GLN HB2 3.74 
 &rst iat= -1, 912, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    63 GLN HB3 3.85 
 &rst iat= -1, 913, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    63 GLN 2HG 3HG  3.61
 &rst iat= -1, -1, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05,
 igr1= 212, 216,   igr2= 915, 916,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    66 LEU 1HD1 2HD1 3HD1  4.31
 &rst iat= -1, -1, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31,
 igr1= 212, 216,   igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    73 ALA 1HB 2HB 3HB  4.47
 &rst iat= -1, -1, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53,
 igr1= 212, 216,   igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU H 4.51 
 &rst iat= -1, 1083, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU HA 4.45 
 &rst iat= -1, 1085, r1= 4.49, r2= 4.99, r3= 4.99, r4= 5.49,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU HB2 3.82 
 &rst iat= -1, 1087, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU HB3 3.92 
 &rst iat= -1, 1088, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU HG 5.04 
 &rst iat= -1, 1090, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16,
 igr1= 212, 216,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 PHE HE1 HE2    75 LEU 1HD2 2HD2 3HD2  3.97
 &rst iat= -1, -1, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85,
 igr1= 212, 216,   igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    17 ALA H 3.26 
 &rst iat= 222, -1, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42,
 igr1= 0,  igr2= 226, 227, 228,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA H  18 VAL H 4.74
 &rst iat=  222, 232, r1= 4.24, r2= 4.74,
 r3= 4.74, r4= 5.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    17 ALA H 5.50 
 &rst iat= 222, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    17 ALA H 5.20 
 &rst iat= 222, -1, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA H  74 VAL H 4.41
 &rst iat=  222, 1067, r1= 3.91, r2= 4.41,
 r3= 4.41, r4= 4.91,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA H  74 VAL HB 4.46
 &rst iat=  222, 1071, r1= 3.96, r2= 4.46,
 r3= 4.46, r4= 4.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG1 2HG1 3HG1    17 ALA H 4.24 
 &rst iat= 222, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59,
 igr1= 0,  igr2= 1073, 1074, 1075,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    17 ALA H 5.50 
 &rst iat= 222, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA H  75 LEU HA 4.11
 &rst iat=  222, 1085, r1= 3.61, r2= 4.11,
 r3= 4.11, r4= 4.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    17 ALA H 5.80 
 &rst iat= 222, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA H  76 LYS H 4.45
 &rst iat=  222, 1102, r1= 3.95, r2= 4.45,
 r3= 4.45, r4= 4.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HD 3HD    17 ALA H 4.47 
 &rst iat= 222, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52,
 igr1= 0,  igr2= 1112, 1113,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    17 ALA H 4.46 
 &rst iat= 222, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51,
 igr1= 0,  igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA HA  18 VAL H 2.84
 &rst iat=  224, 232, r1= 2.34, r2= 2.84,
 r3= 2.84, r4= 3.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA HA  49 GLN HB2 4.85
 &rst iat=  224, 690, r1= 4.35, r2= 4.85,
 r3= 4.85, r4= 5.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA HA  50 MET HA 3.38
 &rst iat=  224, 705, r1= 2.88, r2= 3.38,
 r3= 3.38, r4= 3.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA HA  50 MET HG3 5.08
 &rst iat=  224, 711, r1= 4.58, r2= 5.08,
 r3= 5.08, r4= 5.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    17 ALA HA 4.44 
 &rst iat= 224, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    17 ALA HA 4.42 
 &rst iat= 224, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA HA  51 VAL H 4.13
 &rst iat=  224, 720, r1= 3.63, r2= 4.13,
 r3= 4.13, r4= 4.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    18 VAL H 3.58 
 &rst iat= -1, 232, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    49 GLN HB2 4.46 
 &rst iat= -1, 690, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    50 MET HA 4.41 
 &rst iat= -1, 705, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    74 VAL H 3.95 
 &rst iat= -1, 1067, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    74 VAL HB 3.41 
 &rst iat= -1, 1071, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    74 VAL 1HG2 2HG2 3HG2  4.07
 &rst iat= -1, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37,
 igr1= 226, 227, 228,   igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    76 LYS H 4.65 
 &rst iat= -1, 1102, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08,
 igr1= 226, 227, 228,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    76 LYS 2HE 3HE  4.09
 &rst iat= -1, -1, r1= 5.01, r2= 5.51, r3= 5.51, r4= 6.01,
 igr1= 226, 227, 228,   igr2= 1115, 1116,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  17 ALA 1HB 2HB 3HB    76 LYS 2HG 3HG  3.80
 &rst iat= -1, -1, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62,
 igr1= 226, 227, 228,   igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL H  18 VAL HB 3.85
 &rst iat=  232, 236, r1= 3.35, r2= 3.85,
 r3= 3.85, r4= 4.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    18 VAL H 4.08 
 &rst iat= 232, -1, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40,
 igr1= 0,  igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    29 VAL H 4.83 
 &rst iat= 382, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30,
 igr1= 0,  igr2= 276, 277, 278,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL H  49 GLN HA 4.60
 &rst iat=  232, 688, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL H  49 GLN HB2 4.48
 &rst iat=  232, 690, r1= 3.98, r2= 4.48,
 r3= 4.48, r4= 4.98,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL H  49 GLN HB3 4.75
 &rst iat=  232, 691, r1= 4.25, r2= 4.75,
 r3= 4.75, r4= 5.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL H  50 MET HA 3.65
 &rst iat=  232, 705, r1= 3.15, r2= 3.65,
 r3= 3.65, r4= 4.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL H  51 VAL H 4.98
 &rst iat=  232, 720, r1= 4.48, r2= 4.98,
 r3= 4.98, r4= 5.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    18 VAL HA 3.91 
 &rst iat= 234, -1, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20,
 igr1= 0,  igr2= 238, 239, 240,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    18 VAL HA 3.80 
 &rst iat= 234, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06,
 igr1= 0,  igr2= 242, 243, 244,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL HA  19 GLN H 3.12
 &rst iat=  234, 248, r1= 2.62, r2= 3.12,
 r3= 3.12, r4= 3.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET 2HG 3HG    18 VAL HA 5.03 
 &rst iat= 234, -1, r1= 5.15, r2= 5.65, r3= 5.65, r4= 6.15,
 igr1= 0,  igr2= 272, 273,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL HA  73 ALA HA 3.46
 &rst iat=  234, 1059, r1= 2.96, r2= 3.46,
 r3= 3.46, r4= 3.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 VAL HA  74 VAL H 4.78
 &rst iat=  234, 1067, r1= 4.28, r2= 4.78,
 r3= 4.78, r4= 5.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    18 VAL HB 3.64 
 &rst iat= 236, -1, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87,
 igr1= 0,  igr2= 276, 277, 278,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    19 GLN H 4.68 
 &rst iat= -1, 248, r1= 5.12, r2= 5.62, r3= 5.62, r4= 6.12,
 igr1= 238, 239, 240,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    51 VAL H 4.25 
 &rst iat= -1, 720, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60,
 igr1= 238, 239, 240,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    51 VAL HB 3.61 
 &rst iat= -1, 724, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84,
 igr1= 238, 239, 240,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    73 ALA HA 3.59 
 &rst iat= -1, 1059, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81,
 igr1= 238, 239, 240,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG1 2HG1 3HG1    73 ALA 1HB 2HB 3HB  3.60
 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69,
 igr1= 238, 239, 240,   igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    19 GLN H 4.22 
 &rst iat= -1, 248, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57,
 igr1= 242, 243, 244,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    20 MET 2HG 3HG  3.29
 &rst iat= -1, -1, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93,
 igr1= 242, 243, 244,   igr2= 272, 273,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    71 ARG HD2 5.09 
 &rst iat= -1, 1026, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61,
 igr1= 242, 243, 244,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    71 ARG HD3 5.03 
 &rst iat= -1, 1027, r1= 5.54, r2= 6.04, r3= 6.04, r4= 6.54,
 igr1= 242, 243, 244,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  18 VAL 1HG2 2HG2 3HG2    73 ALA HA 4.53 
 &rst iat= -1, 1059, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94,
 igr1= 242, 243, 244,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  19 GLN H  19 GLN HG2 5.01
 &rst iat=  248, 255, r1= 4.51, r2= 5.01,
 r3= 5.01, r4= 5.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN H  19 GLN HG3 4.59
 &rst iat=  248, 256, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN 2HB 3HB    19 GLN H 3.42 
 &rst iat= 248, -1, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34,
 igr1= 0,  igr2= 252, 253,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  19 GLN H  20 MET H 5.20
 &rst iat=  248, 265, r1= 4.70, r2= 5.20,
 r3= 5.20, r4= 5.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN H  73 ALA HA 4.57
 &rst iat=  248, 1059, r1= 4.07, r2= 4.57,
 r3= 4.57, r4= 5.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN HA  19 GLN HG3 4.05
 &rst iat=  250, 256, r1= 3.55, r2= 4.05,
 r3= 4.05, r4= 4.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN HA  20 MET H 3.05
 &rst iat=  250, 265, r1= 2.55, r2= 3.05,
 r3= 3.05, r4= 3.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN HA  20 MET HB3 5.37
 &rst iat=  250, 270, r1= 4.87, r2= 5.37,
 r3= 5.37, r4= 5.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN H  72 GLN HB2 4.95
 &rst iat=  248, 1044, r1= 4.45, r2= 4.95,
 r3= 4.95, r4= 5.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN H  71 ARG HB2 4.80
 &rst iat=  248, 1020, r1= 4.30, r2= 4.80,
 r3= 4.80, r4= 5.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN H  71 ARG HG2 5.39
 &rst iat=  248, 1023, r1= 4.89, r2= 5.39,
 r3= 5.39, r4= 5.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 GLN 2HB 3HB    19 GLN HG3 3.01 
 &rst iat= -1, 256, r1= 2.88, r2= 3.38, r3= 3.38, r4= 3.88,
 igr1= 252, 253,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  19 GLN 2HB 3HB    20 MET H 5.11 
 &rst iat= -1, 265, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24,
 igr1= 252, 253,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    20 MET H 4.27 
 &rst iat= 265, -1, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63,
 igr1= 0,  igr2= 276, 277, 278,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 2HG 3HG    20 MET H 4.76 
 &rst iat= 265, -1, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84,
 igr1= 0,  igr2= 272, 273,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET H  49 GLN HB2 4.96
 &rst iat=  265, 690, r1= 4.46, r2= 4.96,
 r3= 4.96, r4= 5.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET HB2  21 THR HA 4.75
 &rst iat=  269, 284, r1= 4.25, r2= 4.75,
 r3= 4.75, r4= 5.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET HB2  22 CYG H 4.68
 &rst iat=  269, 296, r1= 4.18, r2= 4.68,
 r3= 4.68, r4= 5.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET HB2  25 CYG HA 5.50
 &rst iat=  269, 336, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    20 MET HB2 3.97 
 &rst iat= 269, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET HB3  21 THR H 5.24
 &rst iat=  270, 282, r1= 4.74, r2= 5.24,
 r3= 5.24, r4= 5.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    29 VAL HB 4.16 
 &rst iat= -1, 386, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    29 VAL 1HG1 2HG1 3HG1  3.42
 &rst iat= -1, -1, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43,
 igr1= 276, 277, 278,   igr2= 388, 389, 390,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    44 VAL HA 4.06 
 &rst iat= -1, 609, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    44 VAL 1HG1 2HG1 3HG1  3.51
 &rst iat= -1, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 276, 277, 278,   igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    46 LEU HA 3.42 
 &rst iat= -1, 642, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    46 LEU 1HD2 2HD2 3HD2  3.89
 &rst iat= -1, -1, r1= 5.11, r2= 5.61, r3= 5.61, r4= 6.11,
 igr1= 276, 277, 278,   igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    49 GLN HA 3.32 
 &rst iat= -1, 688, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    49 GLN HA 4.01 
 &rst iat= -1, 688, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    50 MET HA 4.91 
 &rst iat= -1, 705, r1= 5.40, r2= 5.90, r3= 5.90, r4= 6.40,
 igr1= 276, 277, 278,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 1HE 2HE 3HE    51 VAL 1HG1 2HG1 3HG1  3.46
 &rst iat= -1, -1, r1= 4.49, r2= 4.99, r3= 4.99, r4= 5.49,
 igr1= 276, 277, 278,   igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 2HG 3HG    20 MET 1HE 2HE 3HE  2.98
 &rst iat= -1, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52,
 igr1= 272, 273,   igr2= 276, 277, 278,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 MET 2HG 3HG    20 MET 1HE 2HE 3HE  3.41
 &rst iat= -1, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10,
 igr1= 272, 273,   igr2= 276, 277, 278,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR H  21 THR HB 3.98
 &rst iat=  282, 286, r1= 3.48, r2= 3.98,
 r3= 3.98, r4= 4.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 THR 1HG2 2HG2 3HG2    21 THR H 3.96 
 &rst iat= 282, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26,
 igr1= 0,  igr2= 288, 289, 290,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR H  22 CYG H 3.79
 &rst iat=  282, 296, r1= 3.29, r2= 3.79,
 r3= 3.79, r4= 4.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    21 THR H 5.34 
 &rst iat= 282, -1, r1= 5.91, r2= 6.41, r3= 6.41, r4= 6.91,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR 1HG2 2HG2 3HG2    21 THR HA 3.46 
 &rst iat= 284, -1, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66,
 igr1= 0,  igr2= 288, 289, 290,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR HA  22 CYG H 3.52
 &rst iat=  284, 296, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    21 THR HA 4.61 
 &rst iat= 284, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR HB  22 CYG H 4.40
 &rst iat=  286, 296, r1= 3.90, r2= 4.40,
 r3= 4.40, r4= 4.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 THR 1HG2 2HG2 3HG2    22 CYG H 4.85 
 &rst iat= -1, 296, r1= 5.32, r2= 5.82, r3= 5.82, r4= 6.32,
 igr1= 288, 289, 290,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR 1HG2 2HG2 3HG2    49 GLN HG2 5.06 
 &rst iat= -1, 693, r1= 5.58, r2= 6.08, r3= 6.08, r4= 6.58,
 igr1= 288, 289, 290,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 THR 1HG2 2HG2 3HG2    49 GLN HG3 5.42 
 &rst iat= -1, 694, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 288, 289, 290,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  22 CYG H  26 VAL H 4.93
 &rst iat=  296, 344, r1= 4.43, r2= 4.93,
 r3= 4.93, r4= 5.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    22 CYG H 5.44 
 &rst iat= 296, -1, r1= 6.03, r2= 6.53, r3= 6.53, r4= 7.03,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    22 CYG H 5.63 
 &rst iat= 296, -1, r1= 6.26, r2= 6.76, r3= 6.76, r4= 7.26,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    22 CYG HA 4.44 
 &rst iat= 298, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    22 CYG HA 5.11 
 &rst iat= 298, -1, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN H  23 GLN HB3 3.88
 &rst iat=  306, 311, r1= 3.38, r2= 3.88,
 r3= 3.88, r4= 4.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN 2HG 3HG    23 GLN H 4.77 
 &rst iat= 306, -1, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85,
 igr1= 0,  igr2= 313, 314,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN HA  23 GLN HE21 5.57
 &rst iat=  308, 318, r1= 5.07, r2= 5.57,
 r3= 5.57, r4= 6.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN 2HG 3HG    23 GLN HA 3.55 
 &rst iat= 308, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 313, 314,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN HA  25 CYG H 4.49
 &rst iat=  308, 334, r1= 3.99, r2= 4.49,
 r3= 4.49, r4= 4.99,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN HA  26 VAL H 3.98
 &rst iat=  308, 344, r1= 3.48, r2= 3.98,
 r3= 3.98, r4= 4.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN HA  26 VAL HB 3.60
 &rst iat=  308, 348, r1= 3.10, r2= 3.60,
 r3= 3.60, r4= 4.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    23 GLN HA 3.98 
 &rst iat= 308, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28,
 igr1= 0,  igr2= 350, 351, 352,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN HB2  23 GLN HE21 5.08
 &rst iat=  310, 318, r1= 4.58, r2= 5.08,
 r3= 5.08, r4= 5.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN 2HG 3HG    23 GLN HB2 2.67 
 &rst iat= 310, -1, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50,
 igr1= 0,  igr2= 313, 314,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN HB3  23 GLN HE21 4.83
 &rst iat=  311, 318, r1= 4.33, r2= 4.83,
 r3= 4.83, r4= 5.33,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 GLN HB3  24 SER H 4.88
 &rst iat=  311, 323, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    23 GLN HE21 5.13 
 &rst iat= 318, -1, r1= 5.66, r2= 6.16, r3= 6.16, r4= 6.66,
 igr1= 0,  igr2= 354, 355, 356,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    23 GLN HE21 5.50 
 &rst iat= 318, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN HE22  26 VAL HB 5.41
 &rst iat=  319, 348, r1= 4.91, r2= 5.41,
 r3= 5.41, r4= 5.91,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    23 GLN HE22 4.78 
 &rst iat= 319, -1, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24,
 igr1= 0,  igr2= 354, 355, 356,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN 2HG 3HG    23 GLN HE21 3.21 
 &rst iat= -1, 318, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10,
 igr1= 313, 314,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 GLN 2HG 3HG    23 GLN HE22 3.61 
 &rst iat= -1, 319, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55,
 igr1= 313, 314,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  24 SER H  25 CYG H 3.40
 &rst iat=  323, 334, r1= 2.90, r2= 3.40,
 r3= 3.40, r4= 3.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 SER H  26 VAL H 5.13
 &rst iat=  323, 344, r1= 4.63, r2= 5.13,
 r3= 5.13, r4= 5.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 CYG H  26 VAL H 3.41
 &rst iat=  334, 344, r1= 2.91, r2= 3.41,
 r3= 3.41, r4= 3.91,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 CYG H  26 VAL HB 4.82
 &rst iat=  334, 348, r1= 4.32, r2= 4.82,
 r3= 4.82, r4= 5.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 CYG H  27 ASP H 4.98
 &rst iat=  334, 360, r1= 4.48, r2= 4.98,
 r3= 4.98, r4= 5.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 CYG HA  71 ARG HE 4.90
 &rst iat=  336, 1029, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 CYG HA  28 ALA H 3.86
 &rst iat=  336, 372, r1= 3.36, r2= 3.86,
 r3= 3.86, r4= 4.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    25 CYG HA 3.32 
 &rst iat= 336, -1, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49,
 igr1= 0,  igr2= 376, 377, 378,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL H  26 VAL HB 3.86
 &rst iat=  344, 348, r1= 3.36, r2= 3.86,
 r3= 3.86, r4= 4.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    26 VAL H 3.55 
 &rst iat= 344, -1, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76,
 igr1= 0,  igr2= 350, 351, 352,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    26 VAL H 3.99 
 &rst iat= 344, -1, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29,
 igr1= 0,  igr2= 354, 355, 356,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL H  27 ASP H 3.71
 &rst iat=  344, 360, r1= 3.21, r2= 3.71,
 r3= 3.71, r4= 4.21,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    26 VAL HA 3.36 
 &rst iat= 346, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54,
 igr1= 0,  igr2= 350, 351, 352,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    26 VAL HA 3.26 
 &rst iat= 346, -1, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42,
 igr1= 0,  igr2= 354, 355, 356,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL HA  29 VAL H 4.22
 &rst iat=  346, 382, r1= 3.72, r2= 4.22,
 r3= 4.22, r4= 4.72,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL HA  29 VAL HB 3.63
 &rst iat=  346, 386, r1= 3.13, r2= 3.63,
 r3= 3.63, r4= 4.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL 1HG2 2HG2 3HG2    26 VAL HA 4.75 
 &rst iat= 346, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20,
 igr1= 0,  igr2= 392, 393, 394,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL HA  44 VAL HB 4.93
 &rst iat=  346, 611, r1= 4.43, r2= 4.93,
 r3= 4.93, r4= 5.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    26 VAL HA 4.48 
 &rst iat= 346, -1, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88,
 igr1= 0,  igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    26 VAL HA 5.26 
 &rst iat= 346, -1, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL HB  27 ASP H 2.99
 &rst iat=  348, 360, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    27 ASP H 4.28 
 &rst iat= -1, 360, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    28 ALA H 5.50 
 &rst iat= -1, 372, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    44 VAL HB 5.33 
 &rst iat= -1, 611, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    45 HID HA 4.88 
 &rst iat= -1, 625, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU H 4.58 
 &rst iat= -1, 640, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU HA 4.52 
 &rst iat= -1, 642, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU HB2 4.54 
 &rst iat= -1, 644, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU HB3 3.71 
 &rst iat= -1, 645, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96,
 igr1= 350, 351, 352,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU 1HD1 2HD1 3HD1  4.26
 &rst iat= -1, -1, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64,
 igr1= 350, 351, 352,   igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG1 2HG1 3HG1    46 LEU 1HD2 2HD2 3HD2  3.21
 &rst iat= -1, -1, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13,
 igr1= 350, 351, 352,   igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    27 ASP H 4.28 
 &rst iat= -1, 360, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 354, 355, 356,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    30 ARG 2HD 3HD  4.55
 &rst iat= -1, -1, r1= 5.63, r2= 6.13, r3= 6.13, r4= 6.63,
 igr1= 354, 355, 356,   igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  27 ASP H  27 ASP HB2 3.40
 &rst iat=  360, 364, r1= 2.90, r2= 3.40,
 r3= 3.40, r4= 3.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP H  27 ASP HB3 3.52
 &rst iat=  360, 365, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP H  28 ALA H 3.79
 &rst iat=  360, 372, r1= 3.29, r2= 3.79,
 r3= 3.79, r4= 4.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    27 ASP H 4.95 
 &rst iat= 360, -1, r1= 5.44, r2= 5.94, r3= 5.94, r4= 6.44,
 igr1= 0,  igr2= 376, 377, 378,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  27 ASP HA  27 ASP HB3 3.02
 &rst iat=  362, 365, r1= 2.52, r2= 3.02,
 r3= 3.02, r4= 3.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP HA  29 VAL H 5.11
 &rst iat=  362, 382, r1= 4.61, r2= 5.11,
 r3= 5.11, r4= 5.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP HA  30 ARG H 4.03
 &rst iat=  362, 398, r1= 3.53, r2= 4.03,
 r3= 4.03, r4= 4.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP HA  30 ARG HG3 4.51
 &rst iat=  362, 406, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG 2HB 3HB    27 ASP HA 3.29 
 &rst iat= 362, -1, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19,
 igr1= 0,  igr2= 402, 403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    27 ASP HA 4.06 
 &rst iat= 362, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06,
 igr1= 0,  igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  27 ASP HA  31 LYS H 4.77
 &rst iat=  362, 422, r1= 4.27, r2= 4.77,
 r3= 4.77, r4= 5.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP HB2  28 ALA H 3.68
 &rst iat=  364, 372, r1= 3.18, r2= 3.68,
 r3= 3.68, r4= 4.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    27 ASP HB2 4.98 
 &rst iat= 364, -1, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48,
 igr1= 0,  igr2= 376, 377, 378,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  27 ASP HB3  28 ALA H 3.65
 &rst iat=  365, 372, r1= 3.15, r2= 3.65,
 r3= 3.65, r4= 4.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  27 ASP HB3  28 ALA HA 4.44
 &rst iat=  365, 374, r1= 3.94, r2= 4.44,
 r3= 4.44, r4= 4.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    27 ASP HB3 5.12 
 &rst iat= 365, -1, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65,
 igr1= 0,  igr2= 376, 377, 378,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HB 3HB    27 ASP HB3 5.06 
 &rst iat= 365, -1, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18,
 igr1= 0,  igr2= 402, 403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    28 ALA H 3.16 
 &rst iat= 372, -1, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29,
 igr1= 0,  igr2= 376, 377, 378,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA H  29 VAL H 3.55
 &rst iat=  372, 382, r1= 3.05, r2= 3.55,
 r3= 3.55, r4= 4.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA H  29 VAL HA 5.22
 &rst iat=  372, 384, r1= 4.72, r2= 5.22,
 r3= 5.22, r4= 5.72,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA H  29 VAL HB 5.11
 &rst iat=  372, 386, r1= 4.61, r2= 5.11,
 r3= 5.11, r4= 5.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  26 VAL 1HG2 2HG2 3HG2    28 ALA H 4.75 
 &rst iat= 372, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20,
 igr1= 0,  igr2= 354, 355, 356,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA H  30 ARG H 4.81
 &rst iat=  372, 398, r1= 4.31, r2= 4.81,
 r3= 4.81, r4= 5.31,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG 2HB 3HB    28 ALA H 4.96 
 &rst iat= 372, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07,
 igr1= 0,  igr2= 402, 403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA H  31 LYS H 5.20
 &rst iat=  372, 422, r1= 4.70, r2= 5.20,
 r3= 5.20, r4= 5.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA HA  29 VAL HA 4.76
 &rst iat=  374, 384, r1= 4.26, r2= 4.76,
 r3= 4.76, r4= 5.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA HA  31 LYS H 3.65
 &rst iat=  374, 422, r1= 3.15, r2= 3.65,
 r3= 3.65, r4= 4.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS 2HB 3HB    28 ALA HA 3.22 
 &rst iat= 374, -1, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11,
 igr1= 0,  igr2= 426, 427,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA HA  32 SER H 4.57
 &rst iat=  374, 444, r1= 4.07, r2= 4.57,
 r3= 4.57, r4= 5.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    29 VAL H 3.64 
 &rst iat= -1, 382, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    29 VAL HA 4.35 
 &rst iat= -1, 384, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    29 VAL HB 5.04 
 &rst iat= -1, 386, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    29 VAL 1HG1 2HG1 3HG1  4.99
 &rst iat= -1, -1, r1= 6.70, r2= 7.20, r3= 7.20, r4= 7.70,
 igr1= 376, 377, 378,   igr2= 388, 389, 390,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    30 ARG H 5.08 
 &rst iat= -1, 398, r1= 5.60, r2= 6.10, r3= 6.10, r4= 6.60,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    31 LYS H 4.61 
 &rst iat= -1, 422, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    69 THR HA 5.39 
 &rst iat= -1, 997, r1= 5.97, r2= 6.47, r3= 6.47, r4= 6.97,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    69 THR HB 4.09 
 &rst iat= -1, 999, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41,
 igr1= 376, 377, 378,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 ALA 1HB 2HB 3HB    69 THR 1HG2 2HG2 3HG2  4.24
 &rst iat= -1, -1, r1= 5.62, r2= 6.12, r3= 6.12, r4= 6.62,
 igr1= 376, 377, 378,   igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL H  29 VAL HB 3.30
 &rst iat=  382, 386, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    29 VAL H 3.66 
 &rst iat= 382, -1, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90,
 igr1= 0,  igr2= 388, 389, 390,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG2 2HG2 3HG2    29 VAL H 4.16 
 &rst iat= 382, -1, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50,
 igr1= 0,  igr2= 392, 393, 394,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL H  30 ARG H 3.85
 &rst iat=  382, 398, r1= 3.35, r2= 3.85,
 r3= 3.85, r4= 4.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL H  31 LYS H 5.19
 &rst iat=  382, 422, r1= 4.69, r2= 5.19,
 r3= 5.19, r4= 5.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    29 VAL HA 3.29 
 &rst iat= 384, -1, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45,
 igr1= 0,  igr2= 388, 389, 390,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG2 2HG2 3HG2    29 VAL HA 3.31 
 &rst iat= 384, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 392, 393, 394,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL HA  32 SER H 4.15
 &rst iat=  384, 444, r1= 3.65, r2= 4.15,
 r3= 4.15, r4= 4.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL HA  32 SER HB3 3.29
 &rst iat=  384, 449, r1= 2.79, r2= 3.29,
 r3= 3.29, r4= 3.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 VAL HA  33 LEU HG 4.62
 &rst iat=  384, 462, r1= 4.12, r2= 4.62,
 r3= 4.62, r4= 5.12,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    29 VAL HA 4.85 
 &rst iat= 384, -1, r1= 5.32, r2= 5.82, r3= 5.82, r4= 6.32,
 igr1= 0,  igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL HA  69 THR HB 4.68
 &rst iat=  384, 999, r1= 4.18, r2= 4.68,
 r3= 4.68, r4= 5.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    29 VAL HA 3.80 
 &rst iat= 384, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL HB  30 ARG H 3.72
 &rst iat=  386, 398, r1= 3.22, r2= 3.72,
 r3= 3.72, r4= 4.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    29 VAL HB 4.66 
 &rst iat= 386, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10,
 igr1= 0,  igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    30 ARG H 4.52 
 &rst iat= -1, 398, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93,
 igr1= 388, 389, 390,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    69 THR HB 3.39 
 &rst iat= -1, 999, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57,
 igr1= 388, 389, 390,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    69 THR 1HG2 2HG2 3HG2  3.89
 &rst iat= -1, -1, r1= 5.11, r2= 5.61, r3= 5.61, r4= 6.11,
 igr1= 388, 389, 390,   igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    71 ARG HD2 5.06 
 &rst iat= -1, 1026, r1= 5.58, r2= 6.08, r3= 6.08, r4= 6.58,
 igr1= 388, 389, 390,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG1 2HG1 3HG1    71 ARG HD3 5.01 
 &rst iat= -1, 1027, r1= 5.52, r2= 6.02, r3= 6.02, r4= 6.52,
 igr1= 388, 389, 390,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG2 2HG2 3HG2    30 ARG H 4.43 
 &rst iat= -1, 398, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82,
 igr1= 392, 393, 394,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD2 2HD2 3HD2    30 ARG HA 4.50 
 &rst iat= -1, 400, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90,
 igr1= 468, 469, 470,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 VAL 1HG2 2HG2 3HG2    32 SER H 5.31 
 &rst iat= -1, 444, r1= 5.88, r2= 6.38, r3= 6.38, r4= 6.88,
 igr1= 392, 393, 394,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG H  30 ARG HG3 4.04
 &rst iat=  398, 406, r1= 3.54, r2= 4.04,
 r3= 4.04, r4= 4.54,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG 2HB 3HB    30 ARG H 3.31 
 &rst iat= 398, -1, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22,
 igr1= 0,  igr2= 402, 403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    30 ARG H 5.14 
 &rst iat= 398, -1, r1= 5.27, r2= 5.77, r3= 5.77, r4= 6.27,
 igr1= 0,  igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG H  31 LYS H 4.13
 &rst iat=  398, 422, r1= 3.63, r2= 4.13,
 r3= 4.13, r4= 4.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG H  31 LYS HG3 4.55
 &rst iat=  398, 430, r1= 4.05, r2= 4.55,
 r3= 4.55, r4= 5.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG H  32 SER H 5.47
 &rst iat=  398, 444, r1= 4.97, r2= 5.47,
 r3= 5.47, r4= 5.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    30 ARG H 5.01 
 &rst iat= 398, -1, r1= 5.52, r2= 6.02, r3= 6.02, r4= 6.52,
 igr1= 0,  igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG HA  30 ARG HG2 3.10
 &rst iat=  400, 405, r1= 2.60, r2= 3.10,
 r3= 3.10, r4= 3.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG HA  30 ARG HG3 3.78
 &rst iat=  400, 406, r1= 3.28, r2= 3.78,
 r3= 3.78, r4= 4.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG 2HD 3HD    30 ARG HA 4.24 
 &rst iat= 400, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26,
 igr1= 0,  igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG HA  31 LYS HA 5.09
 &rst iat=  400, 424, r1= 4.59, r2= 5.09,
 r3= 5.09, r4= 5.59,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG HA  33 LEU H 4.18
 &rst iat=  400, 455, r1= 3.68, r2= 4.18,
 r3= 4.18, r4= 4.68,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 ARG HA  33 LEU HG 4.31
 &rst iat=  400, 462, r1= 3.81, r2= 4.31,
 r3= 4.31, r4= 4.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 2HB 3HB    30 ARG HA 4.27 
 &rst iat= 400, -1, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29,
 igr1= 0,  igr2= 459, 460,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    30 ARG HA 4.49 
 &rst iat= 400, -1, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89,
 igr1= 0,  igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG HA  34 GLN H 4.63
 &rst iat=  400, 474, r1= 4.13, r2= 4.63,
 r3= 4.63, r4= 5.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    30 ARG HA 3.62 
 &rst iat= 400, -1, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG HA  44 VAL HB 5.22
 &rst iat=  400, 611, r1= 4.72, r2= 5.22,
 r3= 5.22, r4= 5.72,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG1 2HG1 3HG1    30 ARG HA 5.25 
 &rst iat= 400, -1, r1= 5.80, r2= 6.30, r3= 6.30, r4= 6.80,
 igr1= 0,  igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL 1HG1 2HG1 3HG1    30 ARG HE 3.52 
 &rst iat= 411, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73,
 igr1= 0,  igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    30 ARG HG2 3.00 
 &rst iat= 405, -1, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87,
 igr1= 0,  igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HB 3HB    30 ARG 2HD 3HD  3.40
 &rst iat= -1, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78,
 igr1= 402, 403,   igr2= 408, 409,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HB 3HB    31 LYS H 3.71 
 &rst iat= -1, 422, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66,
 igr1= 402, 403,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HB 3HB    31 LYS HG3 3.86 
 &rst iat= -1, 430, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83,
 igr1= 402, 403,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HB 3HB    31 LYS 2HE 3HE  3.65
 &rst iat= -1, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10,
 igr1= 402, 403,   igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    34 GLN HE22 5.15 
 &rst iat= -1, 487, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28,
 igr1= 408, 409,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    44 VAL 1HG1 2HG1 3HG1  3.72
 &rst iat= -1, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51,
 igr1= 408, 409,   igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  30 ARG 2HD 3HD    44 VAL 1HG2 2HG2 3HG2  4.79
 &rst iat= -1, -1, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96,
 igr1= 408, 409,   igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS H  31 LYS HG2 4.04
 &rst iat=  422, 429, r1= 3.54, r2= 4.04,
 r3= 4.04, r4= 4.54,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS 2HB 3HB    31 LYS H 2.78 
 &rst iat= 422, -1, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62,
 igr1= 0,  igr2= 426, 427,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HD 3HD    31 LYS H 4.30 
 &rst iat= 422, -1, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33,
 igr1= 0,  igr2= 432, 433,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS H  32 SER H 3.35
 &rst iat=  422, 444, r1= 2.85, r2= 3.35,
 r3= 3.35, r4= 3.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS H  33 LEU H 4.77
 &rst iat=  422, 455, r1= 4.27, r2= 4.77,
 r3= 4.77, r4= 5.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS HA  31 LYS HG3 3.68
 &rst iat=  424, 430, r1= 3.18, r2= 3.68,
 r3= 3.68, r4= 4.18,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS 2HB 3HB    31 LYS HA 2.87 
 &rst iat= 424, -1, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72,
 igr1= 0,  igr2= 426, 427,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HD 3HD    31 LYS HA 3.99 
 &rst iat= 424, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98,
 igr1= 0,  igr2= 432, 433,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HE 3HE    31 LYS HA 3.90 
 &rst iat= 424, -1, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88,
 igr1= 0,  igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS HA  33 LEU H 4.51
 &rst iat=  424, 455, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS HA  34 GLN H 3.55
 &rst iat=  424, 474, r1= 3.05, r2= 3.55,
 r3= 3.55, r4= 4.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS HA  34 GLN HB3 3.56
 &rst iat=  424, 479, r1= 3.06, r2= 3.56,
 r3= 3.56, r4= 4.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 LYS 2HE 3HE    31 LYS HG2 3.61 
 &rst iat= 429, -1, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55,
 igr1= 0,  igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HE 3HE    31 LYS HG3 3.08 
 &rst iat= 430, -1, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96,
 igr1= 0,  igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HB 3HB    31 LYS 2HD 3HD  3.33
 &rst iat= -1, -1, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70,
 igr1= 426, 427,   igr2= 432, 433,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HB 3HB    31 LYS 2HE 3HE  4.40
 &rst iat= -1, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04,
 igr1= 426, 427,   igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HB 3HB    32 SER H 3.44 
 &rst iat= -1, 444, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36,
 igr1= 426, 427,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HB 3HB    33 LEU H 4.95 
 &rst iat= -1, 455, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06,
 igr1= 426, 427,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HB 3HB    34 GLN H 4.65 
 &rst iat= -1, 474, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72,
 igr1= 426, 427,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HD 3HD    31 LYS 2HE 3HE  2.73
 &rst iat= -1, -1, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94,
 igr1= 432, 433,   igr2= 435, 436,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HE 3HE    34 GLN HB3 4.70 
 &rst iat= -1, 479, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78,
 igr1= 435, 436,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  31 LYS 2HE 3HE    34 GLN HE21 4.62 
 &rst iat= -1, 486, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69,
 igr1= 435, 436,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 SER H  32 SER HB2 3.75
 &rst iat=  444, 448, r1= 3.25, r2= 3.75,
 r3= 3.75, r4= 4.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 SER H  32 SER HB3 3.15
 &rst iat=  444, 449, r1= 2.65, r2= 3.15,
 r3= 3.15, r4= 3.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 SER H  33 LEU H 3.18
 &rst iat=  444, 455, r1= 2.68, r2= 3.18,
 r3= 3.18, r4= 3.68,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 SER H  33 LEU HA 5.44
 &rst iat=  444, 457, r1= 4.94, r2= 5.44,
 r3= 5.44, r4= 5.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    32 SER H 4.47 
 &rst iat= 444, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 SER HA  32 SER HB2 2.80
 &rst iat=  446, 448, r1= 2.30, r2= 2.80,
 r3= 2.80, r4= 3.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    32 SER HA 4.20 
 &rst iat= 446, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 SER HB2  33 LEU H 4.88
 &rst iat=  448, 455, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 SER HB2  69 THR HA 4.16
 &rst iat=  448, 997, r1= 3.66, r2= 4.16,
 r3= 4.16, r4= 4.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    32 SER HB2 3.90 
 &rst iat= 448, -1, r1= 4.18, r2= 4.68, r3= 4.68, r4= 5.18,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 SER HB3  33 LEU H 4.12
 &rst iat=  449, 455, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    32 SER HB3 5.50 
 &rst iat= 449, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    32 SER HB3 3.36 
 &rst iat= 449, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU H  33 LEU HG 3.97
 &rst iat=  455, 462, r1= 3.47, r2= 3.97,
 r3= 3.97, r4= 4.47,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 2HB 3HB    33 LEU H 3.23 
 &rst iat= 455, -1, r1= 3.13, r2= 3.63, r3= 3.63, r4= 4.13,
 igr1= 0,  igr2= 459, 460,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    33 LEU H 4.20 
 &rst iat= 455, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 0,  igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD2 2HD2 3HD2    33 LEU H 3.97 
 &rst iat= 455, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27,
 igr1= 0,  igr2= 468, 469, 470,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU H  34 GLN H 2.94
 &rst iat=  455, 474, r1= 2.44, r2= 2.94,
 r3= 2.94, r4= 3.44,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU HA  33 LEU HG 4.00
 &rst iat=  457, 462, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    33 LEU HA 4.89 
 &rst iat= 457, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37,
 igr1= 0,  igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD2 2HD2 3HD2    33 LEU HA 3.52 
 &rst iat= 457, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73,
 igr1= 0,  igr2= 468, 469, 470,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU HA  36 VAL H 4.59
 &rst iat=  457, 498, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU HA  36 VAL HB 4.64
 &rst iat=  457, 502, r1= 4.14, r2= 4.64,
 r3= 4.64, r4= 5.14,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU HG  34 GLN H 4.97
 &rst iat=  462, 474, r1= 4.47, r2= 4.97,
 r3= 4.97, r4= 5.47,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU HG  53 VAL CB 4.00
 &rst iat=  462, 758, r1= 3.50, r2= 4.00,
 r3= 8.40, r4= 8.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 LEU 2HB 3HB    33 LEU 1HD1 2HD1 3HD1  3.87
 &rst iat= -1, -1, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72,
 igr1= 459, 460,   igr2= 464, 465, 466,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 2HB 3HB    33 LEU 1HD2 2HD2 3HD2  3.74
 &rst iat= -1, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 459, 460,   igr2= 468, 469, 470,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 2HB 3HB    34 GLN H 3.80 
 &rst iat= -1, 474, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77,
 igr1= 459, 460,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 2HB 3HB    42 VAL 1HG2 2HG2 3HG2  3.56
 &rst iat= -1, -1, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 459, 460,   igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD1 2HD1 3HD1    34 GLN H 4.78 
 &rst iat= -1, 474, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24,
 igr1= 464, 465, 466,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD2 2HD2 3HD2    53 VAL HB 4.24 
 &rst iat= -1, 759, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59,
 igr1= 468, 469, 470,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  33 LEU 1HD2 2HD2 3HD2    53 VAL CB 2.79 
 &rst iat= -1, 758, r1= 2.85, r2= 3.35, r3= 7.75, r4= 8.25,
 igr1= 468, 469, 470,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  34 GLN H  34 GLN HB2 3.28
 &rst iat=  474, 478, r1= 2.78, r2= 3.28,
 r3= 3.28, r4= 3.78,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN H  34 GLN HB3 3.52
 &rst iat=  474, 479, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN H  34 GLN HG2 4.16
 &rst iat=  474, 481, r1= 3.66, r2= 4.16,
 r3= 4.16, r4= 4.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN H  34 GLN HG3 4.94
 &rst iat=  474, 482, r1= 4.44, r2= 4.94,
 r3= 4.94, r4= 5.44,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN H  35 GLY H 4.52
 &rst iat=  474, 491, r1= 4.02, r2= 4.52,
 r3= 4.52, r4= 5.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN H  36 VAL H 5.05
 &rst iat=  474, 498, r1= 4.55, r2= 5.05,
 r3= 5.05, r4= 5.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HA  34 GLN HB3 2.99
 &rst iat=  476, 479, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HA  34 GLN HG2 4.00
 &rst iat=  476, 481, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HA  34 GLN HG3 3.49
 &rst iat=  476, 482, r1= 2.99, r2= 3.49,
 r3= 3.49, r4= 3.99,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HA  35 GLY H 2.85
 &rst iat=  476, 491, r1= 2.35, r2= 2.85,
 r3= 2.85, r4= 3.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HA  36 VAL H 3.59
 &rst iat=  476, 498, r1= 3.09, r2= 3.59,
 r3= 3.59, r4= 4.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HB2  35 GLY H 4.27
 &rst iat=  478, 491, r1= 3.77, r2= 4.27,
 r3= 4.27, r4= 4.77,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HB3  35 GLY H 4.51
 &rst iat=  479, 491, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    34 GLN HE21 5.15 
 &rst iat= 486, -1, r1= 5.68, r2= 6.18, r3= 6.18, r4= 6.68,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    34 GLN HE22 4.85 
 &rst iat= 487, -1, r1= 5.32, r2= 5.82, r3= 5.82, r4= 6.32,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  34 GLN HG2  34 GLN HE21 3.55
 &rst iat=  481, 486, r1= 3.05, r2= 3.55,
 r3= 3.55, r4= 4.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HG2  34 GLN HE22 3.89
 &rst iat=  481, 487, r1= 3.39, r2= 3.89,
 r3= 3.89, r4= 4.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HG2  35 GLY H 4.12
 &rst iat=  481, 491, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HG3  34 GLN HE21 4.06
 &rst iat=  482, 486, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 GLN HG3  35 GLY H 4.36
 &rst iat=  482, 491, r1= 3.86, r2= 4.36,
 r3= 4.36, r4= 4.86,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 GLY H  36 VAL H 3.24
 &rst iat=  491, 498, r1= 2.74, r2= 3.24,
 r3= 3.24, r4= 3.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL H  36 VAL HB 2.89
 &rst iat=  498, 502, r1= 2.39, r2= 2.89,
 r3= 2.89, r4= 3.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL H  37 ALA H 4.39
 &rst iat=  498, 514, r1= 3.89, r2= 4.39,
 r3= 4.39, r4= 4.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL H  39 VAL H 4.76
 &rst iat=  498, 531, r1= 4.26, r2= 4.76,
 r3= 4.76, r4= 5.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL H  39 VAL HB 3.83
 &rst iat=  498, 535, r1= 3.33, r2= 3.83,
 r3= 3.83, r4= 4.33,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    36 VAL HA 2.86 
 &rst iat= 500, -1, r1= 2.93, r2= 3.43, r3= 3.43, r4= 3.93,
 igr1= 0,  igr2= 504, 505, 506,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL HA  37 ALA H 2.60
 &rst iat=  500, 514, r1= 2.10, r2= 2.60,
 r3= 2.60, r4= 3.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL HB  37 ALA H 4.40
 &rst iat=  502, 514, r1= 3.90, r2= 4.40,
 r3= 4.40, r4= 4.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL HB  39 VAL H 4.59
 &rst iat=  502, 531, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    37 ALA H 3.30 
 &rst iat= -1, 514, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46,
 igr1= 504, 505, 506,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    37 ALA HA 4.24 
 &rst iat= -1, 516, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59,
 igr1= 504, 505, 506,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    37 ALA 1HB 2HB 3HB  4.14
 &rst iat= -1, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47,
 igr1= 504, 505, 506,   igr2= 518, 519, 520,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    38 GLY H 4.72 
 &rst iat= -1, 524, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17,
 igr1= 504, 505, 506,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    39 VAL H 3.91 
 &rst iat= -1, 531, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20,
 igr1= 504, 505, 506,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  36 VAL 1HG1 2HG1 3HG1    39 VAL HB 3.81 
 &rst iat= -1, 535, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08,
 igr1= 504, 505, 506,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 ALA 1HB 2HB 3HB    37 ALA H 2.96 
 &rst iat= 514, -1, r1= 3.05, r2= 3.55, r3= 3.55, r4= 4.05,
 igr1= 0,  igr2= 518, 519, 520,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 ALA HA  38 GLY H 2.78
 &rst iat=  516, 524, r1= 2.28, r2= 2.78,
 r3= 2.78, r4= 3.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 ALA 1HB 2HB 3HB    38 GLY H 3.67 
 &rst iat= -1, 524, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91,
 igr1= 518, 519, 520,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 ALA 1HB 2HB 3HB    38 GLY HA2 5.50 
 &rst iat= -1, 526, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 518, 519, 520,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 ALA 1HB 2HB 3HB    39 VAL H 5.06 
 &rst iat= -1, 531, r1= 5.58, r2= 6.08, r3= 6.08, r4= 6.58,
 igr1= 518, 519, 520,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  38 GLY H  39 VAL H 3.44
 &rst iat=  524, 531, r1= 2.94, r2= 3.44,
 r3= 3.44, r4= 3.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 GLY H  39 VAL HB 4.46
 &rst iat=  524, 535, r1= 3.96, r2= 4.46,
 r3= 4.46, r4= 4.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 GLY HA3  57 LEU CG 5.02
 &rst iat=  527, 822, r1= 4.52, r2= 5.02,
 r3= 9.42, r4= 9.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL H  39 VAL HB 2.99
 &rst iat=  531, 535, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL H  39 VAL CB 4.13
 &rst iat=  531, 534, r1= 3.63, r2= 4.13,
 r3= 8.53, r4= 9.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL H  40 GLN H 4.77
 &rst iat=  531, 547, r1= 4.27, r2= 4.77,
 r3= 4.77, r4= 5.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL H  55 THR HA 4.96
 &rst iat=  531, 790, r1= 4.46, r2= 4.96,
 r3= 4.96, r4= 5.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL HA  39 VAL CB 3.37
 &rst iat=  533, 534, r1= 2.87, r2= 3.37,
 r3= 7.77, r4= 8.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL HA  40 GLN H 3.10
 &rst iat=  533, 547, r1= 2.60, r2= 3.10,
 r3= 3.10, r4= 3.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL HA  40 GLN HA 4.79
 &rst iat=  533, 549, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    39 VAL HA 4.79 
 &rst iat= 533, -1, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  39 VAL HA  41 ASP H 4.06
 &rst iat=  533, 564, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL HA  55 THR HA 3.53
 &rst iat=  533, 790, r1= 3.03, r2= 3.53,
 r3= 3.53, r4= 4.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    39 VAL HA 4.54 
 &rst iat= 533, -1, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  39 VAL HA  56 THR H 4.38
 &rst iat=  533, 802, r1= 3.88, r2= 4.38,
 r3= 4.38, r4= 4.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  40 GLN H 3.61
 &rst iat=  534, 547, r1= 3.11, r2= 3.61,
 r3= 8.01, r4= 8.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    39 VAL CB 5.50 
 &rst iat= 534, -1, r1= 5.67, r2= 6.17, r3= 10.57, r4= 11.07,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  39 VAL CB  41 ASP H 3.71
 &rst iat=  534, 564, r1= 3.21, r2= 3.71,
 r3= 8.11, r4= 8.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  41 ASP HA 3.58
 &rst iat=  534, 566, r1= 3.08, r2= 3.58,
 r3= 7.98, r4= 8.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  54 HID H 5.19
 &rst iat=  534, 771, r1= 4.69, r2= 5.19,
 r3= 9.59, r4= 10.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  54 HID HD2 4.86
 &rst iat=  534, 784, r1= 4.36, r2= 4.86,
 r3= 9.26, r4= 9.76,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  55 THR HA 4.67
 &rst iat=  534, 790, r1= 4.17, r2= 4.67,
 r3= 9.07, r4= 9.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  55 THR HB 4.29
 &rst iat=  534, 792, r1= 3.79, r2= 4.29,
 r3= 8.69, r4= 9.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 VAL CB  56 THR H 5.50
 &rst iat=  534, 802, r1= 5.00, r2= 5.50,
 r3= 9.90, r4= 10.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN H  40 GLN HB2 3.31
 &rst iat=  547, 551, r1= 2.81, r2= 3.31,
 r3= 3.31, r4= 3.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN H  40 GLN HB3 3.54
 &rst iat=  547, 552, r1= 3.04, r2= 3.54,
 r3= 3.54, r4= 4.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    40 GLN H 3.22 
 &rst iat= 547, -1, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN H  41 ASP H 3.21
 &rst iat=  547, 564, r1= 2.71, r2= 3.21,
 r3= 3.21, r4= 3.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN H  41 ASP HA 5.33
 &rst iat=  547, 566, r1= 4.83, r2= 5.33,
 r3= 5.33, r4= 5.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN H  54 HID HB2 5.02
 &rst iat=  547, 775, r1= 4.52, r2= 5.02,
 r3= 5.02, r4= 5.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN H  55 THR HA 3.74
 &rst iat=  547, 790, r1= 3.24, r2= 3.74,
 r3= 3.74, r4= 4.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    40 GLN H 5.20 
 &rst iat= 547, -1, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN HA  40 GLN HB3 2.99
 &rst iat=  549, 552, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    40 GLN HA 2.88 
 &rst iat= 549, -1, r1= 2.73, r2= 3.23, r3= 3.23, r4= 3.73,
 igr1= 0,  igr2= 554, 555,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN HB2  41 ASP H 3.51
 &rst iat=  551, 564, r1= 3.01, r2= 3.51,
 r3= 3.51, r4= 4.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN HB2  54 HID HB2 4.34
 &rst iat=  551, 775, r1= 3.84, r2= 4.34,
 r3= 4.34, r4= 4.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN HB3  41 ASP H 3.50
 &rst iat=  552, 564, r1= 3.00, r2= 3.50,
 r3= 3.50, r4= 4.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN HB3  54 HID HB3 4.72
 &rst iat=  552, 776, r1= 4.22, r2= 4.72,
 r3= 4.72, r4= 5.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 GLN 2HG 3HG    40 GLN HE22 3.35 
 &rst iat= -1, 560, r1= 3.26, r2= 3.76, r3= 3.76, r4= 4.26,
 igr1= 554, 555,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN 2HG 3HG    41 ASP H 4.48 
 &rst iat= -1, 564, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53,
 igr1= 554, 555,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN 2HG 3HG    54 HID HB2 5.07 
 &rst iat= -1, 775, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19,
 igr1= 554, 555,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 GLN 2HG 3HG    55 THR HA 4.37 
 &rst iat= -1, 790, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41,
 igr1= 554, 555,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  41 ASP H  41 ASP HB2 3.81
 &rst iat=  564, 568, r1= 3.31, r2= 3.81,
 r3= 3.81, r4= 4.31,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  41 ASP HB3 4.05
 &rst iat=  564, 569, r1= 3.55, r2= 4.05,
 r3= 4.05, r4= 4.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  42 VAL H 4.30
 &rst iat=  564, 576, r1= 3.80, r2= 4.30,
 r3= 4.30, r4= 4.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  53 VAL HA 5.26
 &rst iat=  564, 757, r1= 4.76, r2= 5.26,
 r3= 5.26, r4= 5.76,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  54 HID H 3.84
 &rst iat=  564, 771, r1= 3.34, r2= 3.84,
 r3= 3.84, r4= 4.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  54 HID HB2 3.45
 &rst iat=  564, 775, r1= 2.95, r2= 3.45,
 r3= 3.45, r4= 3.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  54 HID HB3 3.82
 &rst iat=  564, 776, r1= 3.32, r2= 3.82,
 r3= 3.82, r4= 4.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  54 HID HD2 5.13
 &rst iat=  564, 784, r1= 4.63, r2= 5.13,
 r3= 5.13, r4= 5.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP H  55 THR HA 4.73
 &rst iat=  564, 790, r1= 4.23, r2= 4.73,
 r3= 4.73, r4= 5.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HA  42 VAL H 2.40
 &rst iat=  566, 576, r1= 1.90, r2= 2.40,
 r3= 2.40, r4= 2.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    41 ASP HA 3.84 
 &rst iat= 566, -1, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  41 ASP HB2  42 VAL H 3.62
 &rst iat=  568, 576, r1= 3.12, r2= 3.62,
 r3= 3.62, r4= 4.12,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB2  54 HID H 4.63
 &rst iat=  568, 771, r1= 4.13, r2= 4.63,
 r3= 4.63, r4= 5.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB2  54 HID HB2 4.52
 &rst iat=  568, 775, r1= 4.02, r2= 4.52,
 r3= 4.52, r4= 5.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB2  54 HID HB3 4.51
 &rst iat=  568, 776, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB2  54 HID HD2 4.58
 &rst iat=  568, 784, r1= 4.08, r2= 4.58,
 r3= 4.58, r4= 5.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB3  42 VAL H 3.66
 &rst iat=  569, 576, r1= 3.16, r2= 3.66,
 r3= 3.66, r4= 4.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB3  54 HID H 4.90
 &rst iat=  569, 771, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB3  54 HID HB2 5.15
 &rst iat=  569, 775, r1= 4.65, r2= 5.15,
 r3= 5.15, r4= 5.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB3  54 HID HB3 4.84
 &rst iat=  569, 776, r1= 4.34, r2= 4.84,
 r3= 4.84, r4= 5.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ASP HB3  54 HID HD2 4.07
 &rst iat=  569, 784, r1= 3.57, r2= 4.07,
 r3= 4.07, r4= 4.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL H  42 VAL HB 3.87
 &rst iat=  576, 580, r1= 3.37, r2= 3.87,
 r3= 3.87, r4= 4.37,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG1 2HG1 3HG1    42 VAL H 4.05 
 &rst iat= 576, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36,
 igr1= 0,  igr2= 582, 583, 584,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    42 VAL H 4.16 
 &rst iat= 576, -1, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL H  43 GLU H 4.56
 &rst iat=  576, 592, r1= 4.06, r2= 4.56,
 r3= 4.56, r4= 5.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG1 2HG1 3HG1    42 VAL HA 3.69 
 &rst iat= 578, -1, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93,
 igr1= 0,  igr2= 582, 583, 584,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    42 VAL HA 3.39 
 &rst iat= 578, -1, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57,
 igr1= 0,  igr2= 586, 587, 588,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL HA  43 GLU H 2.92
 &rst iat=  578, 592, r1= 2.42, r2= 2.92,
 r3= 2.92, r4= 3.42,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  43 GLU HA 4.58
 &rst iat=  578, 594, r1= 4.08, r2= 4.58,
 r3= 4.58, r4= 5.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  52 LEU H 5.32
 &rst iat=  578, 736, r1= 4.82, r2= 5.32,
 r3= 5.32, r4= 5.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  53 VAL H 4.72
 &rst iat=  578, 755, r1= 4.22, r2= 4.72,
 r3= 4.72, r4= 5.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  53 VAL HA 3.60
 &rst iat=  578, 757, r1= 3.10, r2= 3.60,
 r3= 3.60, r4= 4.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  54 HID H 4.07
 &rst iat=  578, 771, r1= 3.57, r2= 4.07,
 r3= 4.07, r4= 4.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HA  54 HID HD2 4.17
 &rst iat=  578, 784, r1= 3.67, r2= 4.17,
 r3= 4.17, r4= 4.67,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL HB  43 GLU H 4.39
 &rst iat=  580, 592, r1= 3.89, r2= 4.39,
 r3= 4.39, r4= 4.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 VAL 1HG1 2HG1 3HG1    43 GLU H 4.26 
 &rst iat= -1, 592, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62,
 igr1= 582, 583, 584,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG1 2HG1 3HG1    53 VAL HA 4.00 
 &rst iat= -1, 757, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 582, 583, 584,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG1 2HG1 3HG1    54 HID H 5.29 
 &rst iat= -1, 771, r1= 5.85, r2= 6.35, r3= 6.35, r4= 6.85,
 igr1= 582, 583, 584,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 VAL 1HG2 2HG2 3HG2    43 GLU H 3.94 
 &rst iat= -1, 592, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23,
 igr1= 586, 587, 588,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU H  43 GLU HG2 4.65
 &rst iat=  592, 599, r1= 4.15, r2= 4.65,
 r3= 4.65, r4= 5.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  43 GLU HG3 5.02
 &rst iat=  592, 600, r1= 4.52, r2= 5.02,
 r3= 5.02, r4= 5.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU 2HB 3HB    43 GLU H 3.50 
 &rst iat= 592, -1, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43,
 igr1= 0,  igr2= 596, 597,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU H  44 VAL H 4.73
 &rst iat=  592, 607, r1= 4.23, r2= 4.73,
 r3= 4.73, r4= 5.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  52 LEU H 4.34
 &rst iat=  592, 736, r1= 3.84, r2= 4.34,
 r3= 4.34, r4= 4.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  52 LEU HB2 4.50
 &rst iat=  592, 740, r1= 4.00, r2= 4.50,
 r3= 4.50, r4= 5.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  52 LEU HB3 4.87
 &rst iat=  592, 741, r1= 4.37, r2= 4.87,
 r3= 4.87, r4= 5.37,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  52 LEU CG 5.00
 &rst iat=  592, 742, r1= 4.50, r2= 5.00,
 r3= 9.40, r4= 9.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU H  53 VAL HA 4.12
 &rst iat=  592, 757, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HA  43 GLU HG2 3.58
 &rst iat=  594, 599, r1= 3.08, r2= 3.58,
 r3= 3.58, r4= 4.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HA  43 GLU HG3 3.74
 &rst iat=  594, 600, r1= 3.24, r2= 3.74,
 r3= 3.74, r4= 4.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HA  44 VAL H 2.80
 &rst iat=  594, 607, r1= 2.30, r2= 2.80,
 r3= 2.80, r4= 3.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HA  52 LEU CG 5.36
 &rst iat=  594, 742, r1= 4.86, r2= 5.36,
 r3= 9.76, r4= 10.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HG2  44 VAL H 4.37
 &rst iat=  599, 607, r1= 3.87, r2= 4.37,
 r3= 4.37, r4= 4.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HG2  45 HID HD2 4.67
 &rst iat=  599, 636, r1= 4.17, r2= 4.67,
 r3= 4.67, r4= 5.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HG3  44 VAL H 5.06
 &rst iat=  600, 607, r1= 4.56, r2= 5.06,
 r3= 5.06, r4= 5.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU HG3  45 HID HD2 4.43
 &rst iat=  600, 636, r1= 3.93, r2= 4.43,
 r3= 4.43, r4= 4.93,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLU 2HB 3HB    45 HID HD2 3.87 
 &rst iat= -1, 636, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84,
 igr1= 596, 597,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU 2HB 3HB    52 LEU H 4.10 
 &rst iat= -1, 736, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10,
 igr1= 596, 597,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU 2HB 3HB    52 LEU HB2 2.72 
 &rst iat= -1, 740, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55,
 igr1= 596, 597,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU 2HB 3HB    52 LEU HB3 3.46 
 &rst iat= -1, 741, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38,
 igr1= 596, 597,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLU 2HB 3HB    52 LEU CG 4.08 
 &rst iat= -1, 742, r1= 4.08, r2= 4.58, r3= 8.98, r4= 9.48,
 igr1= 596, 597,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL H  44 VAL HB 3.17
 &rst iat=  607, 611, r1= 2.67, r2= 3.17,
 r3= 3.17, r4= 3.67,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG1 2HG1 3HG1    44 VAL H 4.28 
 &rst iat= 607, -1, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 0,  igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    44 VAL H 3.83 
 &rst iat= 607, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10,
 igr1= 0,  igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL H  45 HID H 5.00
 &rst iat=  607, 623, r1= 4.50, r2= 5.00,
 r3= 5.00, r4= 5.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL H  45 HID HD2 4.73
 &rst iat=  607, 636, r1= 4.23, r2= 4.73,
 r3= 4.73, r4= 5.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG1 2HG1 3HG1    44 VAL HA 3.35 
 &rst iat= 609, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52,
 igr1= 0,  igr2= 613, 614, 615,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    44 VAL HA 3.12 
 &rst iat= 609, -1, r1= 3.25, r2= 3.75, r3= 3.75, r4= 4.25,
 igr1= 0,  igr2= 617, 618, 619,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL HA  45 HID H 2.99
 &rst iat=  609, 623, r1= 2.49, r2= 2.99,
 r3= 2.99, r4= 3.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL HA  45 HID HA 4.95
 &rst iat=  609, 625, r1= 4.45, r2= 4.95,
 r3= 4.95, r4= 5.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL HA  45 HID HD2 4.72
 &rst iat=  609, 636, r1= 4.22, r2= 4.72,
 r3= 4.72, r4= 5.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL HA  51 VAL HA 3.57
 &rst iat=  609, 722, r1= 3.07, r2= 3.57,
 r3= 3.57, r4= 4.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    44 VAL HA 3.46 
 &rst iat= 609, -1, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66,
 igr1= 0,  igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL HA  52 LEU H 4.64
 &rst iat=  609, 736, r1= 4.14, r2= 4.64,
 r3= 4.64, r4= 5.14,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL HA  52 LEU CG 4.37
 &rst iat=  609, 742, r1= 3.87, r2= 4.37,
 r3= 8.77, r4= 9.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 VAL 1HG1 2HG1 3HG1    45 HID H 4.26 
 &rst iat= -1, 623, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62,
 igr1= 613, 614, 615,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    45 HID H 4.15 
 &rst iat= -1, 623, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48,
 igr1= 617, 618, 619,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  44 VAL 1HG2 2HG2 3HG2    45 HID HB2 5.50 
 &rst iat= -1, 627, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 617, 618, 619,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  45 HID H  45 HID HB2 3.72
 &rst iat=  623, 627, r1= 3.22, r2= 3.72,
 r3= 3.72, r4= 4.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID H  45 HID HB3 3.70
 &rst iat=  623, 628, r1= 3.20, r2= 3.70,
 r3= 3.70, r4= 4.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID H  45 HID HD2 3.97
 &rst iat=  623, 636, r1= 3.47, r2= 3.97,
 r3= 3.97, r4= 4.47,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID H  50 MET H 4.19
 &rst iat=  623, 703, r1= 3.69, r2= 4.19,
 r3= 4.19, r4= 4.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    45 HID H 3.96 
 &rst iat= 623, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  45 HID H  51 VAL HA 4.64
 &rst iat=  623, 722, r1= 4.14, r2= 4.64,
 r3= 4.64, r4= 5.14,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    45 HID H 4.16 
 &rst iat= 623, -1, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50,
 igr1= 0,  igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  45 HID HA  45 HID HD2 3.89
 &rst iat=  625, 636, r1= 3.39, r2= 3.89,
 r3= 3.89, r4= 4.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HA  46 LEU H 2.92
 &rst iat=  625, 640, r1= 2.42, r2= 2.92,
 r3= 2.92, r4= 3.42,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HA  46 LEU HA 4.54
 &rst iat=  625, 642, r1= 4.04, r2= 4.54,
 r3= 4.54, r4= 5.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HA  46 LEU HB2 4.79
 &rst iat=  625, 644, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HA  46 LEU HB3 4.58
 &rst iat=  625, 645, r1= 4.08, r2= 4.58,
 r3= 4.58, r4= 5.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HA  47 GLU H 4.31
 &rst iat=  625, 659, r1= 3.81, r2= 4.31,
 r3= 4.31, r4= 4.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB2  47 GLU H 5.00
 &rst iat=  627, 659, r1= 4.50, r2= 5.00,
 r3= 5.00, r4= 5.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB2  48 ASP H 4.11
 &rst iat=  627, 674, r1= 3.61, r2= 4.11,
 r3= 4.11, r4= 4.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB2  48 ASP HB2 3.91
 &rst iat=  627, 678, r1= 3.41, r2= 3.91,
 r3= 3.91, r4= 4.41,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB2  48 ASP HB3 3.75
 &rst iat=  627, 679, r1= 3.25, r2= 3.75,
 r3= 3.75, r4= 4.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB2  50 MET H 5.16
 &rst iat=  627, 703, r1= 4.66, r2= 5.16,
 r3= 5.16, r4= 5.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    45 HID HB2 4.20 
 &rst iat= 627, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  45 HID HB3  48 ASP H 4.39
 &rst iat=  628, 674, r1= 3.89, r2= 4.39,
 r3= 4.39, r4= 4.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB3  48 ASP HB3 4.31
 &rst iat=  628, 679, r1= 3.81, r2= 4.31,
 r3= 4.31, r4= 4.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HB3  50 MET H 4.14
 &rst iat=  628, 703, r1= 3.64, r2= 4.14,
 r3= 4.14, r4= 4.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    45 HID HB3 3.74 
 &rst iat= 628, -1, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  45 HID HB3  52 LEU CG 4.62
 &rst iat=  628, 742, r1= 4.12, r2= 4.62,
 r3= 9.02, r4= 9.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HD2  52 LEU HG 4.98
 &rst iat=  636, 743, r1= 4.48, r2= 4.98,
 r3= 4.98, r4= 5.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 HID HD2  52 LEU CG 3.89
 &rst iat=  636, 742, r1= 3.39, r2= 3.89,
 r3= 8.29, r4= 8.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU H  46 LEU HB2 3.47
 &rst iat=  640, 644, r1= 2.97, r2= 3.47,
 r3= 3.47, r4= 3.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU H  46 LEU HB3 3.29
 &rst iat=  640, 645, r1= 2.79, r2= 3.29,
 r3= 3.29, r4= 3.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU H  46 LEU HG 5.47
 &rst iat=  640, 647, r1= 4.97, r2= 5.47,
 r3= 5.47, r4= 5.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    46 LEU H 4.28 
 &rst iat= 640, -1, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    46 LEU H 4.41 
 &rst iat= 640, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU H  47 GLU H 3.97
 &rst iat=  640, 659, r1= 3.47, r2= 3.97,
 r3= 3.97, r4= 4.47,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU H  48 ASP H 4.71
 &rst iat=  640, 674, r1= 4.21, r2= 4.71,
 r3= 4.71, r4= 5.21,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU HA  46 LEU HG 4.24
 &rst iat=  642, 647, r1= 3.74, r2= 4.24,
 r3= 4.24, r4= 4.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    46 LEU HA 3.87 
 &rst iat= 642, -1, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    46 LEU HA 3.19 
 &rst iat= 642, -1, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33,
 igr1= 0,  igr2= 653, 654, 655,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU HA  49 GLN H 4.27
 &rst iat=  642, 686, r1= 3.77, r2= 4.27,
 r3= 4.27, r4= 4.77,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU HA  49 GLN HA 4.47
 &rst iat=  642, 688, r1= 3.97, r2= 4.47,
 r3= 4.47, r4= 4.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU HA  49 GLN HG3 5.01
 &rst iat=  642, 694, r1= 4.51, r2= 5.01,
 r3= 5.01, r4= 5.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    46 LEU HB2 3.80 
 &rst iat= 644, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06,
 igr1= 0,  igr2= 649, 650, 651,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU HB2  47 GLU H 3.73
 &rst iat=  644, 659, r1= 3.23, r2= 3.73,
 r3= 3.73, r4= 4.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU HB3  47 GLU H 3.73
 &rst iat=  645, 659, r1= 3.23, r2= 3.73,
 r3= 3.73, r4= 4.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    47 GLU H 4.81 
 &rst iat= -1, 659, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28,
 igr1= 649, 650, 651,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD1 2HD1 3HD1    47 GLU HG3 4.57 
 &rst iat= -1, 667, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99,
 igr1= 649, 650, 651,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    47 GLU H 5.50 
 &rst iat= -1, 659, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 653, 654, 655,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    49 GLN H 5.47 
 &rst iat= -1, 686, r1= 6.07, r2= 6.57, r3= 6.57, r4= 7.07,
 igr1= 653, 654, 655,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  46 LEU 1HD2 2HD2 3HD2    49 GLN HA 4.91 
 &rst iat= -1, 688, r1= 5.40, r2= 5.90, r3= 5.90, r4= 6.40,
 igr1= 653, 654, 655,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  47 GLU H  47 GLU HG2 4.15
 &rst iat=  659, 666, r1= 3.65, r2= 4.15,
 r3= 4.15, r4= 4.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU H  47 GLU HG3 4.08
 &rst iat=  659, 667, r1= 3.58, r2= 4.08,
 r3= 4.08, r4= 4.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU 2HB 3HB    47 GLU H 3.25 
 &rst iat= 659, -1, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15,
 igr1= 0,  igr2= 663, 664,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  47 GLU H  48 ASP H 3.52
 &rst iat=  659, 674, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU HA  47 GLU HG2 3.69
 &rst iat=  661, 666, r1= 3.19, r2= 3.69,
 r3= 3.69, r4= 4.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU HA  47 GLU HG3 3.40
 &rst iat=  661, 667, r1= 2.90, r2= 3.40,
 r3= 3.40, r4= 3.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU 2HB 3HB    47 GLU HA 2.78 
 &rst iat= 661, -1, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62,
 igr1= 0,  igr2= 663, 664,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  47 GLU HA  48 ASP HA 4.56
 &rst iat=  661, 676, r1= 4.06, r2= 4.56,
 r3= 4.56, r4= 5.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  47 GLU 2HB 3HB    47 GLU HG2 2.92 
 &rst iat= -1, 666, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78,
 igr1= 663, 664,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  47 GLU 2HB 3HB    47 GLU HG3 2.59 
 &rst iat= -1, 667, r1= 2.41, r2= 2.91, r3= 2.91, r4= 3.41,
 igr1= 663, 664,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  47 GLU 2HB 3HB    48 ASP H 3.59 
 &rst iat= -1, 674, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53,
 igr1= 663, 664,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  48 ASP H  48 ASP HB2 3.50
 &rst iat=  674, 678, r1= 3.00, r2= 3.50,
 r3= 3.50, r4= 4.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP H  48 ASP HB3 3.38
 &rst iat=  674, 679, r1= 2.88, r2= 3.38,
 r3= 3.38, r4= 3.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP H  49 GLN H 3.15
 &rst iat=  674, 686, r1= 2.65, r2= 3.15,
 r3= 3.15, r4= 3.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP H  49 GLN HA 4.45
 &rst iat=  674, 688, r1= 3.95, r2= 4.45,
 r3= 4.45, r4= 4.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP H  50 MET H 4.63
 &rst iat=  674, 703, r1= 4.13, r2= 4.63,
 r3= 4.63, r4= 5.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP HB2  49 GLN H 5.15
 &rst iat=  678, 686, r1= 4.65, r2= 5.15,
 r3= 5.15, r4= 5.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  48 ASP HB2  50 MET H 3.95
 &rst iat=  678, 703, r1= 3.45, r2= 3.95,
 r3= 3.95, r4= 4.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    48 ASP HB2 3.78 
 &rst iat= 678, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    48 ASP HB2 5.06 
 &rst iat= 678, -1, r1= 5.58, r2= 6.08, r3= 6.08, r4= 6.58,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  48 ASP HB3  50 MET H 4.32
 &rst iat=  679, 703, r1= 3.82, r2= 4.32,
 r3= 4.32, r4= 4.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    48 ASP HB3 3.75 
 &rst iat= 679, -1, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  49 GLN H  49 GLN HB2 4.08
 &rst iat=  686, 690, r1= 3.58, r2= 4.08,
 r3= 4.08, r4= 4.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN H  49 GLN HG2 4.35
 &rst iat=  686, 693, r1= 3.85, r2= 4.35,
 r3= 4.35, r4= 4.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN H  49 GLN HG3 3.57
 &rst iat=  686, 694, r1= 3.07, r2= 3.57,
 r3= 3.57, r4= 4.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN H  50 MET H 3.39
 &rst iat=  686, 703, r1= 2.89, r2= 3.39,
 r3= 3.39, r4= 3.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    49 GLN H 4.58 
 &rst iat= 686, -1, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  49 GLN HA  49 GLN HG2 3.77
 &rst iat=  688, 693, r1= 3.27, r2= 3.77,
 r3= 3.77, r4= 4.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN HA  49 GLN HG3 3.33
 &rst iat=  688, 694, r1= 2.83, r2= 3.33,
 r3= 3.33, r4= 3.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN HA  50 MET H 3.32
 &rst iat=  688, 703, r1= 2.82, r2= 3.32,
 r3= 3.32, r4= 3.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN HB2  50 MET HA 4.80
 &rst iat=  690, 705, r1= 4.30, r2= 4.80,
 r3= 4.80, r4= 5.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  49 GLN HB3  49 GLN HG3 2.90
 &rst iat=  691, 694, r1= 2.40, r2= 2.90,
 r3= 2.90, r4= 3.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET H  50 MET HG3 4.85
 &rst iat=  703, 711, r1= 4.35, r2= 4.85,
 r3= 4.85, r4= 5.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    50 MET H 2.94 
 &rst iat= 703, -1, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80,
 igr1= 0,  igr2= 707, 708,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    50 MET H 5.07 
 &rst iat= 703, -1, r1= 5.59, r2= 6.09, r3= 6.09, r4= 6.59,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET H  51 VAL H 4.79
 &rst iat=  703, 720, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HA  50 MET HG3 3.96
 &rst iat=  705, 711, r1= 3.46, r2= 3.96,
 r3= 3.96, r4= 4.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    50 MET HA 4.16 
 &rst iat= 705, -1, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET HA  51 VAL H 3.06
 &rst iat=  705, 720, r1= 2.56, r2= 3.06,
 r3= 3.06, r4= 3.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HA  52 LEU CG 5.18
 &rst iat=  705, 742, r1= 4.68, r2= 5.18,
 r3= 9.58, r4= 10.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    50 MET HG2 4.20 
 &rst iat= 710, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET HG2  51 VAL H 3.95
 &rst iat=  710, 720, r1= 3.45, r2= 3.95,
 r3= 3.95, r4= 4.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HG2  52 LEU CG 3.93
 &rst iat=  710, 742, r1= 3.43, r2= 3.93,
 r3= 8.33, r4= 8.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    50 MET HG3 4.36 
 &rst iat= 711, -1, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74,
 igr1= 0,  igr2= 714, 715, 716,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET HG3  51 VAL H 4.34
 &rst iat=  711, 720, r1= 3.84, r2= 4.34,
 r3= 4.34, r4= 4.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HG3  51 VAL HA 4.99
 &rst iat=  711, 722, r1= 4.49, r2= 4.99,
 r3= 4.99, r4= 5.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HG3  52 LEU HG 5.21
 &rst iat=  711, 743, r1= 4.71, r2= 5.21,
 r3= 5.21, r4= 5.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET HG3  52 LEU CG 4.03
 &rst iat=  711, 742, r1= 3.53, r2= 4.03,
 r3= 8.43, r4= 8.93,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  50 MET 2HB 3HB    51 VAL H 3.75 
 &rst iat= -1, 720, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71,
 igr1= 707, 708,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 2HB 3HB    51 VAL HA 4.72 
 &rst iat= -1, 722, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 707, 708,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    51 VAL H 3.89 
 &rst iat= -1, 720, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17,
 igr1= 714, 715, 716,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    75 LEU HA 5.26 
 &rst iat= -1, 1085, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82,
 igr1= 714, 715, 716,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    76 LYS HA 5.50 
 &rst iat= -1, 1104, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 714, 715, 716,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  50 MET 1HE 2HE 3HE    76 LYS 2HG 3HG  2.75
 &rst iat= -1, -1, r1= 3.21, r2= 3.71, r3= 3.71, r4= 4.21,
 igr1= 714, 715, 716,   igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  51 VAL H  51 VAL HB 3.41
 &rst iat=  720, 724, r1= 2.91, r2= 3.41,
 r3= 3.41, r4= 3.91,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    51 VAL H 3.92 
 &rst iat= 720, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21,
 igr1= 0,  igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  51 VAL 1HG2 2HG2 3HG2    51 VAL H 4.83 
 &rst iat= 720, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30,
 igr1= 0,  igr2= 730, 731, 732,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  51 VAL H  52 LEU H 5.12
 &rst iat=  720, 736, r1= 4.62, r2= 5.12,
 r3= 5.12, r4= 5.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL H  52 LEU CG 4.55
 &rst iat=  720, 742, r1= 4.05, r2= 4.55,
 r3= 8.95, r4= 9.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    51 VAL HA 3.75 
 &rst iat= 722, -1, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00,
 igr1= 0,  igr2= 726, 727, 728,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  51 VAL HA  52 LEU H 3.14
 &rst iat=  722, 736, r1= 2.64, r2= 3.14,
 r3= 3.14, r4= 3.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  51 VAL HA  52 LEU CG 3.83
 &rst iat=  722, 742, r1= 3.33, r2= 3.83,
 r3= 8.23, r4= 8.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    51 VAL HB 4.72 
 &rst iat= 724, -1, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  51 VAL 1HG1 2HG1 3HG1    52 LEU H 4.46 
 &rst iat= -1, 736, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86,
 igr1= 726, 727, 728,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  52 LEU H  52 LEU HB2 3.67
 &rst iat=  736, 740, r1= 3.17, r2= 3.67,
 r3= 3.67, r4= 4.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU H  52 LEU HB3 4.14
 &rst iat=  736, 741, r1= 3.64, r2= 4.14,
 r3= 4.14, r4= 4.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU H  52 LEU HG 4.53
 &rst iat=  736, 743, r1= 4.03, r2= 4.53,
 r3= 4.53, r4= 5.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU H  52 LEU CG 3.91
 &rst iat=  736, 742, r1= 3.41, r2= 3.91,
 r3= 8.31, r4= 8.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU H  53 VAL H 5.14
 &rst iat=  736, 755, r1= 4.64, r2= 5.14,
 r3= 5.14, r4= 5.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HA  52 LEU HG 4.01
 &rst iat=  738, 743, r1= 3.51, r2= 4.01,
 r3= 4.01, r4= 4.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HA  52 LEU CG 3.68
 &rst iat=  738, 742, r1= 3.18, r2= 3.68,
 r3= 8.08, r4= 8.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HA  53 VAL H 2.94
 &rst iat=  738, 755, r1= 2.44, r2= 2.94,
 r3= 2.94, r4= 3.44,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HA  53 VAL HB 4.53
 &rst iat=  738, 759, r1= 4.03, r2= 4.53,
 r3= 4.53, r4= 5.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HA  53 VAL CB 4.87
 &rst iat=  738, 758, r1= 4.37, r2= 4.87,
 r3= 9.27, r4= 9.77,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HB3  52 LEU CG 3.71
 &rst iat=  741, 742, r1= 3.21, r2= 3.71,
 r3= 8.11, r4= 8.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HB3  53 VAL H 4.23
 &rst iat=  741, 755, r1= 3.73, r2= 4.23,
 r3= 4.23, r4= 4.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HB3  54 HID H 4.66
 &rst iat=  741, 771, r1= 4.16, r2= 4.66,
 r3= 4.66, r4= 5.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU HG  53 VAL H 4.55
 &rst iat=  743, 755, r1= 4.05, r2= 4.55,
 r3= 4.55, r4= 5.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU CG  53 VAL H 3.81
 &rst iat=  742, 755, r1= 3.31, r2= 3.81,
 r3= 8.21, r4= 8.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 LEU CG  79 GLY HA2 3.33
 &rst iat=  742, 1150, r1= 2.83, r2= 3.33,
 r3= 7.73, r4= 8.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL H  53 VAL HB 3.71
 &rst iat=  755, 759, r1= 3.21, r2= 3.71,
 r3= 3.71, r4= 4.21,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL H  53 VAL CB 3.62
 &rst iat=  755, 758, r1= 3.12, r2= 3.62,
 r3= 8.02, r4= 8.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL H  54 HID H 4.79
 &rst iat=  755, 771, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL H  54 HID HD2 4.47
 &rst iat=  755, 784, r1= 3.97, r2= 4.47,
 r3= 4.47, r4= 4.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL HA  54 HID H 3.07
 &rst iat=  757, 771, r1= 2.57, r2= 3.07,
 r3= 3.07, r4= 3.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL HA  54 HID HA 4.75
 &rst iat=  757, 773, r1= 4.25, r2= 4.75,
 r3= 4.75, r4= 5.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL HA  54 HID HD2 4.60
 &rst iat=  757, 784, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL HB  54 HID H 4.52
 &rst iat=  759, 771, r1= 4.02, r2= 4.52,
 r3= 4.52, r4= 5.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    53 VAL HB 3.81 
 &rst iat= 759, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  53 VAL CB  54 HID H 5.42
 &rst iat=  758, 771, r1= 4.92, r2= 5.42,
 r3= 9.82, r4= 10.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 VAL CB  55 THR HB 4.05
 &rst iat=  758, 792, r1= 3.55, r2= 4.05,
 r3= 8.45, r4= 8.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    53 VAL CB 3.19 
 &rst iat= 758, -1, r1= 3.33, r2= 3.83, r3= 8.23, r4= 8.73,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  54 HID H  54 HID HB2 3.74
 &rst iat=  771, 775, r1= 3.24, r2= 3.74,
 r3= 3.74, r4= 4.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID H  54 HID HB3 3.70
 &rst iat=  771, 776, r1= 3.20, r2= 3.70,
 r3= 3.70, r4= 4.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID H  54 HID HD2 4.32
 &rst iat=  771, 784, r1= 3.82, r2= 4.32,
 r3= 4.32, r4= 4.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID H  55 THR HB 4.74
 &rst iat=  771, 792, r1= 4.24, r2= 4.74,
 r3= 4.74, r4= 5.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID HA  54 HID HD2 3.96
 &rst iat=  773, 784, r1= 3.46, r2= 3.96,
 r3= 3.96, r4= 4.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID HA  55 THR H 2.95
 &rst iat=  773, 788, r1= 2.45, r2= 2.95,
 r3= 2.95, r4= 3.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 HID HA  55 THR HB 4.91
 &rst iat=  773, 792, r1= 4.41, r2= 4.91,
 r3= 4.91, r4= 5.41,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    54 HID HA 4.22 
 &rst iat= 773, -1, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  54 HID HB3  55 THR H 4.69
 &rst iat=  776, 788, r1= 4.19, r2= 4.69,
 r3= 4.69, r4= 5.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR H  55 THR HB 4.19
 &rst iat=  788, 792, r1= 3.69, r2= 4.19,
 r3= 4.19, r4= 4.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    55 THR H 3.48 
 &rst iat= 788, -1, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  55 THR H  56 THR H 5.16
 &rst iat=  788, 802, r1= 4.66, r2= 5.16,
 r3= 5.16, r4= 5.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    55 THR HA 4.00 
 &rst iat= 790, -1, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 0,  igr2= 794, 795, 796,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  55 THR HA  56 THR H 3.20
 &rst iat=  790, 802, r1= 2.70, r2= 3.20,
 r3= 3.20, r4= 3.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR HA  56 THR HA 4.50
 &rst iat=  790, 804, r1= 4.00, r2= 4.50,
 r3= 4.50, r4= 5.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    55 THR HA 4.32 
 &rst iat= 790, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  55 THR HA  57 LEU HG 4.87
 &rst iat=  790, 823, r1= 4.37, r2= 4.87,
 r3= 4.87, r4= 5.37,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR HB  56 THR H 3.88
 &rst iat=  792, 802, r1= 3.38, r2= 3.88,
 r3= 3.88, r4= 4.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    56 THR H 4.30 
 &rst iat= -1, 802, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66,
 igr1= 794, 795, 796,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    56 THR HA 4.83 
 &rst iat= -1, 804, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30,
 igr1= 794, 795, 796,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  55 THR 1HG2 2HG2 3HG2    57 LEU H 3.58 
 &rst iat= -1, 816, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80,
 igr1= 794, 795, 796,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    56 THR H 3.71 
 &rst iat= 802, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  56 THR H  57 LEU H 4.00
 &rst iat=  802, 816, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR H  57 LEU HB2 5.59
 &rst iat=  802, 820, r1= 5.09, r2= 5.59,
 r3= 5.59, r4= 6.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR H  57 LEU HG 4.38
 &rst iat=  802, 823, r1= 3.88, r2= 4.38,
 r3= 4.38, r4= 4.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    56 THR HA 3.13 
 &rst iat= 804, -1, r1= 3.26, r2= 3.76, r3= 3.76, r4= 4.26,
 igr1= 0,  igr2= 808, 809, 810,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  56 THR 1HG2 2HG2 3HG2    57 LEU H 5.15 
 &rst iat= -1, 816, r1= 5.68, r2= 6.18, r3= 6.18, r4= 6.68,
 igr1= 808, 809, 810,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU H  57 LEU HB2 4.00
 &rst iat=  816, 820, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU H  57 LEU HG 3.67
 &rst iat=  816, 823, r1= 3.17, r2= 3.67,
 r3= 3.67, r4= 4.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU 1HD2 2HD2 3HD2    57 LEU H 4.32 
 &rst iat= 816, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69,
 igr1= 0,  igr2= 829, 830, 831,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU 1HD2 2HD2 3HD2    57 LEU HA 3.31 
 &rst iat= 818, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 829, 830, 831,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU HA  57 LEU CG 3.38
 &rst iat=  818, 822, r1= 2.88, r2= 3.38,
 r3= 7.78, r4= 8.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HA  58 PRO HD2 3.33
 &rst iat=  818, 836, r1= 2.83, r2= 3.33,
 r3= 3.33, r4= 3.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HA  58 PRO HD3 3.42
 &rst iat=  818, 837, r1= 2.92, r2= 3.42,
 r3= 3.42, r4= 3.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO 2HG 3HG    57 LEU HA 3.93 
 &rst iat= 818, -1, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91,
 igr1= 0,  igr2= 839, 840,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU HB2  58 PRO HD2 4.60
 &rst iat=  820, 836, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HB2  58 PRO HD3 4.64
 &rst iat=  820, 837, r1= 4.14, r2= 4.64,
 r3= 4.64, r4= 5.14,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU 1HD1 2HD1 3HD1    57 LEU HB3 3.12 
 &rst iat= 821, -1, r1= 3.25, r2= 3.75, r3= 3.75, r4= 4.25,
 igr1= 0,  igr2= 825, 826, 827,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU HB3  58 PRO HD2 4.14
 &rst iat=  821, 836, r1= 3.64, r2= 4.14,
 r3= 4.14, r4= 4.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HB3  58 PRO HD3 4.05
 &rst iat=  821, 837, r1= 3.55, r2= 4.05,
 r3= 4.05, r4= 4.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HB3  61 GLU H 5.32
 &rst iat=  821, 877, r1= 4.82, r2= 5.32,
 r3= 5.32, r4= 5.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HB3  62 VAL H 4.79
 &rst iat=  821, 892, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 LEU HB3  62 VAL HA 4.89
 &rst iat=  821, 894, r1= 4.39, r2= 4.89,
 r3= 4.89, r4= 5.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    57 LEU HB3 3.34 
 &rst iat= 821, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU 1HD2 2HD2 3HD2    58 PRO HD2 4.43 
 &rst iat= -1, 836, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82,
 igr1= 829, 830, 831,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU 1HD2 2HD2 3HD2    58 PRO HD3 4.09 
 &rst iat= -1, 837, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41,
 igr1= 829, 830, 831,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  57 LEU CG  58 PRO HD3 4.42
 &rst iat=  822, 837, r1= 3.92, r2= 4.42,
 r3= 8.82, r4= 9.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HA  59 SER H 2.89
 &rst iat=  845, 849, r1= 2.39, r2= 2.89,
 r3= 2.89, r4= 3.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB2  59 SER H 3.88
 &rst iat=  842, 849, r1= 3.38, r2= 3.88,
 r3= 3.88, r4= 4.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB2  60 GLN H 3.42
 &rst iat=  842, 860, r1= 2.92, r2= 3.42,
 r3= 3.42, r4= 3.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB2  61 GLU H 3.76
 &rst iat=  842, 877, r1= 3.26, r2= 3.76,
 r3= 3.76, r4= 4.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB3  59 SER H 4.44
 &rst iat=  843, 849, r1= 3.94, r2= 4.44,
 r3= 4.44, r4= 4.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB3  60 GLN H 4.06
 &rst iat=  843, 860, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HB3  60 GLN HE21 4.72
 &rst iat=  843, 872, r1= 4.22, r2= 4.72,
 r3= 4.72, r4= 5.22,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HD3  61 GLU H 4.86
 &rst iat=  837, 877, r1= 4.36, r2= 4.86,
 r3= 4.86, r4= 5.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  58 PRO HD3  61 GLU HG3 5.19
 &rst iat=  837, 885, r1= 4.69, r2= 5.19,
 r3= 5.19, r4= 5.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 SER H  59 SER HB2 3.66
 &rst iat=  849, 853, r1= 3.16, r2= 3.66,
 r3= 3.66, r4= 4.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 SER H  59 SER HB3 3.60
 &rst iat=  849, 854, r1= 3.10, r2= 3.60,
 r3= 3.60, r4= 4.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 SER HA  61 GLU H 4.85
 &rst iat=  851, 877, r1= 4.35, r2= 4.85,
 r3= 4.85, r4= 5.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    59 SER HB2 4.51 
 &rst iat= 853, -1, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    59 SER HB2 4.48 
 &rst iat= 853, -1, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  59 SER HB3  62 VAL HB 4.10
 &rst iat=  854, 896, r1= 3.60, r2= 4.10,
 r3= 4.10, r4= 4.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    59 SER HB3 3.95 
 &rst iat= 854, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  59 SER HB3  63 GLN H 4.86
 &rst iat=  854, 908, r1= 4.36, r2= 4.86,
 r3= 4.86, r4= 5.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    59 SER HB3 3.68 
 &rst iat= 854, -1, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    59 SER HB3 4.37 
 &rst iat= 854, -1, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN H  60 GLN HG3 4.29
 &rst iat=  860, 868, r1= 3.79, r2= 4.29,
 r3= 4.29, r4= 4.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN 2HB 3HB    60 GLN H 3.07 
 &rst iat= 860, -1, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95,
 igr1= 0,  igr2= 864, 865,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN 2HG 3HG    60 GLN H 4.09 
 &rst iat= 860, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09,
 igr1= 0,  igr2= 867, 868,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN H  61 GLU H 3.54
 &rst iat=  860, 877, r1= 3.04, r2= 3.54,
 r3= 3.54, r4= 4.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN H  62 VAL H 4.39
 &rst iat=  860, 892, r1= 3.89, r2= 4.39,
 r3= 4.39, r4= 4.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN H  63 GLN H 4.99
 &rst iat=  860, 908, r1= 4.49, r2= 4.99,
 r3= 4.99, r4= 5.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  60 GLN HG2 3.65
 &rst iat=  862, 867, r1= 3.15, r2= 3.65,
 r3= 3.65, r4= 4.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  60 GLN HG3 3.45
 &rst iat=  862, 868, r1= 2.95, r2= 3.45,
 r3= 3.45, r4= 3.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN 2HB 3HB    60 GLN HA 2.59 
 &rst iat= 862, -1, r1= 2.41, r2= 2.91, r3= 2.91, r4= 3.41,
 igr1= 0,  igr2= 864, 865,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN HA  63 GLN H 4.07
 &rst iat=  862, 908, r1= 3.57, r2= 4.07,
 r3= 4.07, r4= 4.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HG2  60 GLN HE22 3.75
 &rst iat=  867, 873, r1= 3.25, r2= 3.75,
 r3= 3.75, r4= 4.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HG3  60 GLN HE22 3.77
 &rst iat=  868, 873, r1= 3.27, r2= 3.77,
 r3= 3.77, r4= 4.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN 2HB 3HB    60 GLN HE21 5.27 
 &rst iat= -1, 872, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42,
 igr1= 864, 865,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN 2HG 3HG    60 GLN HE22 3.92 
 &rst iat= -1, 873, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90,
 igr1= 867, 868,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU H  61 GLU HG2 5.50
 &rst iat=  877, 884, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 GLU H  61 GLU HG3 4.59
 &rst iat=  877, 885, r1= 4.09, r2= 4.59,
 r3= 4.59, r4= 5.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 GLU 2HB 3HB    61 GLU H 2.85 
 &rst iat= 877, -1, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70,
 igr1= 0,  igr2= 881, 882,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU H  62 VAL H 3.29
 &rst iat=  877, 892, r1= 2.79, r2= 3.29,
 r3= 3.29, r4= 3.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 GLU H  62 VAL HB 4.88
 &rst iat=  877, 896, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    61 GLU H 4.21 
 &rst iat= 877, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU HA  61 GLU HG2 3.53
 &rst iat=  879, 884, r1= 3.03, r2= 3.53,
 r3= 3.53, r4= 4.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 GLU HA  61 GLU HG3 3.42
 &rst iat=  879, 885, r1= 2.92, r2= 3.42,
 r3= 3.42, r4= 3.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    61 GLU HA 4.91 
 &rst iat= 879, -1, r1= 5.40, r2= 5.90, r3= 5.90, r4= 6.40,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    61 GLU HA 3.34 
 &rst iat= 879, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU HA  65 LEU HG 4.53
 &rst iat=  879, 942, r1= 4.03, r2= 4.53,
 r3= 4.53, r4= 5.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    61 GLU HA 5.10 
 &rst iat= 879, -1, r1= 5.62, r2= 6.12, r3= 6.12, r4= 6.62,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU HG2  62 VAL H 4.02
 &rst iat=  884, 892, r1= 3.52, r2= 4.02,
 r3= 4.02, r4= 4.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    61 GLU HG2 4.46 
 &rst iat= 884, -1, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    61 GLU HG2 4.75 
 &rst iat= 884, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU HG3  62 VAL H 5.16
 &rst iat=  885, 892, r1= 4.66, r2= 5.16,
 r3= 5.16, r4= 5.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    61 GLU HG3 5.48 
 &rst iat= 885, -1, r1= 6.08, r2= 6.58, r3= 6.58, r4= 7.08,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU 2HB 3HB    62 VAL H 3.67 
 &rst iat= -1, 892, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62,
 igr1= 881, 882,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU 2HB 3HB    62 VAL HA 5.16 
 &rst iat= -1, 894, r1= 5.29, r2= 5.79, r3= 5.79, r4= 6.29,
 igr1= 881, 882,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU 2HB 3HB    62 VAL 1HG2 2HG2 3HG2  3.66
 &rst iat= -1, -1, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43,
 igr1= 881, 882,   igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU 2HB 3HB    64 ALA 1HB 2HB 3HB  4.90
 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 881, 882,   igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  61 GLU 2HB 3HB    65 LEU 1HD1 2HD1 3HD1  3.76
 &rst iat= -1, -1, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57,
 igr1= 881, 882,   igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL H  62 VAL HB 3.15
 &rst iat=  892, 896, r1= 2.65, r2= 3.15,
 r3= 3.15, r4= 3.65,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    62 VAL H 3.69 
 &rst iat= 892, -1, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93,
 igr1= 0,  igr2= 898, 899, 900,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    62 VAL H 3.31 
 &rst iat= 892, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL H  63 GLN H 3.31
 &rst iat=  892, 908, r1= 2.81, r2= 3.31,
 r3= 3.31, r4= 3.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL H  63 GLN HB3 4.90
 &rst iat=  892, 913, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL H  64 ALA H 4.51
 &rst iat=  892, 925, r1= 4.01, r2= 4.51,
 r3= 4.51, r4= 5.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    62 VAL H 5.26 
 &rst iat= 892, -1, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    62 VAL H 5.11 
 &rst iat= 892, -1, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    62 VAL HA 3.21 
 &rst iat= 894, -1, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36,
 igr1= 0,  igr2= 898, 899, 900,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    62 VAL HA 3.23 
 &rst iat= 894, -1, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38,
 igr1= 0,  igr2= 902, 903, 904,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL HA  64 ALA H 4.69
 &rst iat=  894, 925, r1= 4.19, r2= 4.69,
 r3= 4.69, r4= 5.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    62 VAL HA 5.50 
 &rst iat= 894, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL HA  65 LEU H 3.69
 &rst iat=  894, 935, r1= 3.19, r2= 3.69,
 r3= 3.69, r4= 4.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HA  65 LEU HA 4.88
 &rst iat=  894, 937, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HA  65 LEU HB2 3.76
 &rst iat=  894, 939, r1= 3.26, r2= 3.76,
 r3= 3.76, r4= 4.26,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HA  65 LEU HB3 4.10
 &rst iat=  894, 940, r1= 3.60, r2= 4.10,
 r3= 4.10, r4= 4.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HA  65 LEU HG 3.81
 &rst iat=  894, 942, r1= 3.31, r2= 3.81,
 r3= 3.81, r4= 4.31,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    62 VAL HA 3.31 
 &rst iat= 894, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL HA  66 LEU H 4.43
 &rst iat=  894, 954, r1= 3.93, r2= 4.43,
 r3= 4.43, r4= 4.93,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HB  63 GLN H 3.56
 &rst iat=  896, 908, r1= 3.06, r2= 3.56,
 r3= 3.56, r4= 4.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL HB  63 GLN HA 5.01
 &rst iat=  896, 910, r1= 4.51, r2= 5.01,
 r3= 5.01, r4= 5.51,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    63 GLN H 4.17 
 &rst iat= -1, 908, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51,
 igr1= 898, 899, 900,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    63 GLN HA 4.37 
 &rst iat= -1, 910, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75,
 igr1= 898, 899, 900,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    64 ALA H 5.24 
 &rst iat= -1, 925, r1= 5.79, r2= 6.29, r3= 6.29, r4= 6.79,
 igr1= 898, 899, 900,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    65 LEU H 4.50 
 &rst iat= -1, 935, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90,
 igr1= 898, 899, 900,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    66 LEU H 4.65 
 &rst iat= -1, 954, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08,
 igr1= 898, 899, 900,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG1 2HG1 3HG1    66 LEU 1HD1 2HD1 3HD1  3.37
 &rst iat= -1, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36,
 igr1= 898, 899, 900,   igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  62 VAL 1HG2 2HG2 3HG2    63 GLN H 4.27 
 &rst iat= -1, 908, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63,
 igr1= 902, 903, 904,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN H  63 GLN HB2 3.48
 &rst iat=  908, 912, r1= 2.98, r2= 3.48,
 r3= 3.48, r4= 3.98,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN H  63 GLN HB3 3.54
 &rst iat=  908, 913, r1= 3.04, r2= 3.54,
 r3= 3.54, r4= 4.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN H  64 ALA H 3.52
 &rst iat=  908, 925, r1= 3.02, r2= 3.52,
 r3= 3.52, r4= 4.02,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    63 GLN H 4.58 
 &rst iat= 908, -1, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN H  65 LEU H 4.12
 &rst iat=  908, 935, r1= 3.62, r2= 4.12,
 r3= 4.12, r4= 4.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    63 GLN H 5.50 
 &rst iat= 908, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN HA  63 GLN HE21 5.11
 &rst iat=  910, 920, r1= 4.61, r2= 5.11,
 r3= 5.11, r4= 5.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN 2HG 3HG    63 GLN HA 3.08 
 &rst iat= 910, -1, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96,
 igr1= 0,  igr2= 915, 916,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN HA  64 ALA HA 4.67
 &rst iat=  910, 927, r1= 4.17, r2= 4.67,
 r3= 4.67, r4= 5.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HA  65 LEU H 4.88
 &rst iat=  910, 935, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HA  66 LEU H 4.31
 &rst iat=  910, 954, r1= 3.81, r2= 4.31,
 r3= 4.31, r4= 4.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HA  66 LEU HB2 4.11
 &rst iat=  910, 958, r1= 3.61, r2= 4.11,
 r3= 4.11, r4= 4.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HA  66 LEU HB3 5.50
 &rst iat=  910, 959, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    63 GLN HA 3.85 
 &rst iat= 910, -1, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN HA  67 GLU H 4.38
 &rst iat=  910, 973, r1= 3.88, r2= 4.38,
 r3= 4.38, r4= 4.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HA  67 GLU HG2 5.50
 &rst iat=  910, 980, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    63 GLN HA 3.98 
 &rst iat= 910, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN HB2  64 ALA H 4.20
 &rst iat=  912, 925, r1= 3.70, r2= 4.20,
 r3= 4.20, r4= 4.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    63 GLN HB2 5.32 
 &rst iat= 912, -1, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN HB3  63 GLN HE22 4.93
 &rst iat=  913, 921, r1= 4.43, r2= 4.93,
 r3= 4.93, r4= 5.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLN HB3  64 ALA H 3.43
 &rst iat=  913, 925, r1= 2.93, r2= 3.43,
 r3= 3.43, r4= 3.93,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    63 GLN HB3 3.98 
 &rst iat= 913, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    63 GLN HE22 3.50 
 &rst iat= -1, 921, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43,
 igr1= 915, 916,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    64 ALA H 3.70 
 &rst iat= -1, 925, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65,
 igr1= 915, 916,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    64 ALA HA 3.46 
 &rst iat= -1, 927, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38,
 igr1= 915, 916,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    64 ALA 1HB 2HB 3HB  5.50
 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91,
 igr1= 915, 916,   igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    66 LEU 1HD1 2HD1 3HD1  5.50
 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91,
 igr1= 915, 916,   igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    73 ALA 1HB 2HB 3HB  3.61
 &rst iat= -1, -1, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37,
 igr1= 915, 916,   igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  63 GLN 2HG 3HG    75 LEU H 4.58 
 &rst iat= -1, 1083, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64,
 igr1= 915, 916,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    64 ALA H 2.88 
 &rst iat= 925, -1, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96,
 igr1= 0,  igr2= 929, 930, 931,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA H  65 LEU HA 5.07
 &rst iat=  925, 937, r1= 4.57, r2= 5.07,
 r3= 5.07, r4= 5.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  66 LEU H 5.02
 &rst iat=  927, 954, r1= 4.52, r2= 5.02,
 r3= 5.02, r4= 5.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  67 GLU H 3.75
 &rst iat=  927, 973, r1= 3.25, r2= 3.75,
 r3= 3.75, r4= 4.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  67 GLU HB3 3.39
 &rst iat=  927, 978, r1= 2.89, r2= 3.39,
 r3= 3.39, r4= 3.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  68 GLY H 4.50
 &rst iat=  927, 988, r1= 4.00, r2= 4.50,
 r3= 4.50, r4= 5.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    65 LEU H 3.64 
 &rst iat= -1, 935, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87,
 igr1= 929, 930, 931,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    65 LEU HA 5.13 
 &rst iat= -1, 937, r1= 5.66, r2= 6.16, r3= 6.16, r4= 6.66,
 igr1= 929, 930, 931,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    66 LEU H 5.46 
 &rst iat= -1, 954, r1= 6.06, r2= 6.56, r3= 6.56, r4= 7.06,
 igr1= 929, 930, 931,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    67 GLU H 5.34 
 &rst iat= -1, 973, r1= 5.91, r2= 6.41, r3= 6.41, r4= 6.91,
 igr1= 929, 930, 931,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    68 GLY H 5.50 
 &rst iat= -1, 988, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 929, 930, 931,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU H  65 LEU HB2 3.29
 &rst iat=  935, 939, r1= 2.79, r2= 3.29,
 r3= 3.29, r4= 3.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU H  65 LEU HB3 3.51
 &rst iat=  935, 940, r1= 3.01, r2= 3.51,
 r3= 3.51, r4= 4.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU H  65 LEU HG 3.14
 &rst iat=  935, 942, r1= 2.64, r2= 3.14,
 r3= 3.14, r4= 3.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    65 LEU H 3.92 
 &rst iat= 935, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD2 2HD2 3HD2    65 LEU H 3.84 
 &rst iat= 935, -1, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11,
 igr1= 0,  igr2= 948, 949, 950,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU H  66 LEU H 3.71
 &rst iat=  935, 954, r1= 3.21, r2= 3.71,
 r3= 3.71, r4= 4.21,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU H  66 LEU HA 5.47
 &rst iat=  935, 956, r1= 4.97, r2= 5.47,
 r3= 5.47, r4= 5.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU HA  65 LEU HG 3.33
 &rst iat=  937, 942, r1= 2.83, r2= 3.33,
 r3= 3.33, r4= 3.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    65 LEU HA 3.79 
 &rst iat= 937, -1, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD2 2HD2 3HD2    65 LEU HA 2.96 
 &rst iat= 937, -1, r1= 3.05, r2= 3.55, r3= 3.55, r4= 4.05,
 igr1= 0,  igr2= 948, 949, 950,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU HA  68 GLY H 4.00
 &rst iat=  937, 988, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    65 LEU HB2 3.85 
 &rst iat= 939, -1, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD2 2HD2 3HD2    65 LEU HB2 3.95 
 &rst iat= 939, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24,
 igr1= 0,  igr2= 948, 949, 950,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU HB2  66 LEU H 3.96
 &rst iat=  939, 954, r1= 3.46, r2= 3.96,
 r3= 3.96, r4= 4.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    65 LEU HB3 3.76 
 &rst iat= 940, -1, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02,
 igr1= 0,  igr2= 944, 945, 946,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD2 2HD2 3HD2    65 LEU HB3 3.72 
 &rst iat= 940, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97,
 igr1= 0,  igr2= 948, 949, 950,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU HB3  66 LEU H 3.36
 &rst iat=  940, 954, r1= 2.86, r2= 3.36,
 r3= 3.36, r4= 3.86,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 LEU 1HD1 2HD1 3HD1    66 LEU H 5.03 
 &rst iat= -1, 954, r1= 5.54, r2= 6.04, r3= 6.04, r4= 6.54,
 igr1= 944, 945, 946,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 LEU 1HD2 2HD2 3HD2    66 LEU H 5.32 
 &rst iat= -1, 954, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89,
 igr1= 948, 949, 950,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU H  66 LEU HB2 3.67
 &rst iat=  954, 958, r1= 3.17, r2= 3.67,
 r3= 3.67, r4= 4.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU H  66 LEU HB3 3.78
 &rst iat=  954, 959, r1= 3.28, r2= 3.78,
 r3= 3.78, r4= 4.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU H  66 LEU HG 3.96
 &rst iat=  954, 961, r1= 3.46, r2= 3.96,
 r3= 3.96, r4= 4.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    66 LEU H 4.34 
 &rst iat= 954, -1, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD2 2HD2 3HD2    66 LEU H 4.23 
 &rst iat= 954, -1, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58,
 igr1= 0,  igr2= 967, 968, 969,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU H  67 GLU H 3.82
 &rst iat=  954, 973, r1= 3.32, r2= 3.82,
 r3= 3.82, r4= 4.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    66 LEU H 5.17 
 &rst iat= 954, -1, r1= 5.71, r2= 6.21, r3= 6.21, r4= 6.71,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU HA  66 LEU HG 3.57
 &rst iat=  956, 961, r1= 3.07, r2= 3.57,
 r3= 3.57, r4= 4.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    66 LEU HA 4.32 
 &rst iat= 956, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD2 2HD2 3HD2    66 LEU HA 3.31 
 &rst iat= 956, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48,
 igr1= 0,  igr2= 967, 968, 969,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    66 LEU HB2 3.99 
 &rst iat= 958, -1, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD2 2HD2 3HD2    66 LEU HB2 4.00 
 &rst iat= 958, -1, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 0,  igr2= 967, 968, 969,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU HB2  67 GLU H 4.20
 &rst iat=  958, 973, r1= 3.70, r2= 4.20,
 r3= 4.20, r4= 4.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    66 LEU HB3 3.38 
 &rst iat= 959, -1, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56,
 igr1= 0,  igr2= 963, 964, 965,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU HB3  67 GLU H 4.22
 &rst iat=  959, 973, r1= 3.72, r2= 4.22,
 r3= 4.22, r4= 4.72,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    66 LEU HB3 4.06 
 &rst iat= 959, -1, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU HG  67 GLU H 5.24
 &rst iat=  961, 973, r1= 4.74, r2= 5.24,
 r3= 5.24, r4= 5.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    67 GLU H 5.19 
 &rst iat= -1, 973, r1= 5.73, r2= 6.23, r3= 6.23, r4= 6.73,
 igr1= 963, 964, 965,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 LEU 1HD1 2HD1 3HD1    73 ALA 1HB 2HB 3HB  3.79
 &rst iat= -1, -1, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97,
 igr1= 963, 964, 965,   igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  67 GLU H  67 GLU HB2 3.92
 &rst iat=  973, 977, r1= 3.42, r2= 3.92,
 r3= 3.92, r4= 4.42,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  67 GLU HG2 4.06
 &rst iat=  973, 980, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  67 GLU HG3 4.32
 &rst iat=  973, 981, r1= 3.82, r2= 4.32,
 r3= 4.32, r4= 4.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  68 GLY H 3.73
 &rst iat=  973, 988, r1= 3.23, r2= 3.73,
 r3= 3.73, r4= 4.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    67 GLU H 4.74 
 &rst iat= 973, -1, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  67 GLU HA  67 GLU HG2 3.99
 &rst iat=  975, 980, r1= 3.49, r2= 3.99,
 r3= 3.99, r4= 4.49,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  67 GLU HG3 3.77
 &rst iat=  975, 981, r1= 3.27, r2= 3.77,
 r3= 3.77, r4= 4.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  69 THR H 4.35
 &rst iat=  975, 995, r1= 3.85, r2= 4.35,
 r3= 4.35, r4= 4.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  70 GLY H 4.08
 &rst iat=  975, 1009, r1= 3.58, r2= 4.08,
 r3= 4.08, r4= 4.58,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  71 ARG H 4.20
 &rst iat=  975, 1016, r1= 3.70, r2= 4.20,
 r3= 4.20, r4= 4.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  73 ALA H 5.38
 &rst iat=  975, 1057, r1= 4.88, r2= 5.38,
 r3= 5.38, r4= 5.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HB2  68 GLY H 4.38
 &rst iat=  977, 988, r1= 3.88, r2= 4.38,
 r3= 4.38, r4= 4.88,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HB3  68 GLY H 4.55
 &rst iat=  978, 988, r1= 4.05, r2= 4.55,
 r3= 4.55, r4= 5.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HG2  68 GLY H 5.09
 &rst iat=  980, 988, r1= 4.59, r2= 5.09,
 r3= 5.09, r4= 5.59,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HG2  72 GLN HA 5.50
 &rst iat=  980, 1042, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HG2  73 ALA H 4.66
 &rst iat=  980, 1057, r1= 4.16, r2= 4.66,
 r3= 4.66, r4= 5.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    67 GLU HG2 4.41 
 &rst iat= 980, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  67 GLU HG3  72 GLN HA 5.05
 &rst iat=  981, 1042, r1= 4.55, r2= 5.05,
 r3= 5.05, r4= 5.55,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HG3  73 ALA H 4.06
 &rst iat=  981, 1057, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    67 GLU HG3 4.29 
 &rst iat= 981, -1, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  68 GLY H  69 THR H 3.74
 &rst iat=  988, 995, r1= 3.24, r2= 3.74,
 r3= 3.74, r4= 4.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    68 GLY H 5.50 
 &rst iat= 988, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  68 GLY H  70 GLY H 4.92
 &rst iat=  988, 1009, r1= 4.42, r2= 4.92,
 r3= 4.92, r4= 5.42,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 GLY HA2  70 GLY H 4.79
 &rst iat=  990, 1009, r1= 4.29, r2= 4.79,
 r3= 4.79, r4= 5.29,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 GLY HA3  70 GLY H 4.70
 &rst iat=  991, 1009, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    69 THR H 3.72 
 &rst iat= 995, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 THR H  70 GLY H 3.49
 &rst iat=  995, 1009, r1= 2.99, r2= 3.49,
 r3= 3.49, r4= 3.99,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR H  70 GLY HA2 4.96
 &rst iat=  995, 1011, r1= 4.46, r2= 4.96,
 r3= 4.96, r4= 5.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR H  71 ARG H 4.89
 &rst iat=  995, 1016, r1= 4.39, r2= 4.89,
 r3= 4.89, r4= 5.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG 2HG 3HG    69 THR H 5.24 
 &rst iat= 995, -1, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38,
 igr1= 0,  igr2= 1023, 1024,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 THR HA  69 THR HB 2.96
 &rst iat=  997, 999, r1= 2.46, r2= 2.96,
 r3= 2.96, r4= 3.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    69 THR HA 3.34 
 &rst iat= 997, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51,
 igr1= 0,  igr2= 1001, 1002, 1003,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 THR HB  70 GLY H 4.56
 &rst iat=  999, 1009, r1= 4.06, r2= 4.56,
 r3= 4.56, r4= 5.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR HB  71 ARG HD2 5.10
 &rst iat=  999, 1026, r1= 4.60, r2= 5.10,
 r3= 5.10, r4= 5.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    70 GLY H 4.39 
 &rst iat= -1, 1009, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77,
 igr1= 1001, 1002, 1003,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 THR 1HG2 2HG2 3HG2    71 ARG H 5.50 
 &rst iat= -1, 1016, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 1001, 1002, 1003,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  70 GLY H  71 ARG H 3.32
 &rst iat=  1009, 1016, r1= 2.82, r2= 3.32,
 r3= 3.32, r4= 3.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 GLY H  71 ARG HG3 5.07
 &rst iat=  1009, 1024, r1= 4.57, r2= 5.07,
 r3= 5.07, r4= 5.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG 2HG 3HG    70 GLY H 5.50 
 &rst iat= 1009, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67,
 igr1= 0,  igr2= 1023, 1024,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  71 ARG H  71 ARG HB3 3.89
 &rst iat=  1016, 1021, r1= 3.39, r2= 3.89,
 r3= 3.89, r4= 4.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG H  71 ARG HD3 5.07
 &rst iat=  1016, 1027, r1= 4.57, r2= 5.07,
 r3= 5.07, r4= 5.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG H  71 ARG HG3 3.86
 &rst iat=  1016, 1024, r1= 3.36, r2= 3.86,
 r3= 3.86, r4= 4.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG 2HB 3HB    71 ARG H 3.90 
 &rst iat= 1016, -1, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88,
 igr1= 0,  igr2= 1020, 1021,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  71 ARG 2HG 3HG    71 ARG H 4.02 
 &rst iat= 1016, -1, r1= 4.01, r2= 4.51, r3= 4.51, r4= 5.01,
 igr1= 0,  igr2= 1023, 1024,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  71 ARG H  72 GLN H 4.37
 &rst iat=  1016, 1040, r1= 3.87, r2= 4.37,
 r3= 4.37, r4= 4.87,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG HA  72 GLN H 2.98
 &rst iat=  1018, 1040, r1= 2.48, r2= 2.98,
 r3= 2.98, r4= 3.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG HB3  72 GLN H 3.59
 &rst iat=  1021, 1040, r1= 3.09, r2= 3.59,
 r3= 3.59, r4= 4.09,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 ARG 2HB 3HB    72 GLN H 4.32 
 &rst iat= -1, 1040, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35,
 igr1= 1020, 1021,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  71 ARG 2HG 3HG    72 GLN H 4.47 
 &rst iat= -1, 1040, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52,
 igr1= 1023, 1024,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN H  72 GLN HB2 3.03
 &rst iat=  1040, 1044, r1= 2.53, r2= 3.03,
 r3= 3.03, r4= 3.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN 2HG 3HG    72 GLN H 4.22 
 &rst iat= 1040, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24,
 igr1= 0,  igr2= 1047, 1048,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN H  73 ALA H 4.48
 &rst iat=  1040, 1057, r1= 3.98, r2= 4.48,
 r3= 4.48, r4= 4.98,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN HA  72 GLN HB3 3.18
 &rst iat=  1042, 1045, r1= 2.68, r2= 3.18,
 r3= 3.18, r4= 3.68,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN 2HG 3HG    72 GLN HA 2.95 
 &rst iat= 1042, -1, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81,
 igr1= 0,  igr2= 1047, 1048,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN HA  73 ALA H 2.82
 &rst iat=  1042, 1057, r1= 2.32, r2= 2.82,
 r3= 2.82, r4= 3.32,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN HA  73 ALA HA 4.78
 &rst iat=  1042, 1059, r1= 4.28, r2= 4.78,
 r3= 4.78, r4= 5.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    72 GLN HA 4.39 
 &rst iat= 1042, -1, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN HB2  72 GLN HE21 5.18
 &rst iat=  1044, 1052, r1= 4.68, r2= 5.18,
 r3= 5.18, r4= 5.68,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN HB2  73 ALA H 3.89
 &rst iat=  1044, 1057, r1= 3.39, r2= 3.89,
 r3= 3.89, r4= 4.39,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN HB3  73 ALA H 4.42
 &rst iat=  1045, 1057, r1= 3.92, r2= 4.42,
 r3= 4.42, r4= 4.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 GLN HE21  73 ALA H 5.02
 &rst iat=  1052, 1057, r1= 4.52, r2= 5.02,
 r3= 5.02, r4= 5.52,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    72 GLN HE21 5.46 
 &rst iat= 1052, -1, r1= 6.06, r2= 6.56, r3= 6.56, r4= 7.06,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    72 GLN HE21 4.90 
 &rst iat= 1052, -1, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    72 GLN HE22 5.15 
 &rst iat= 1053, -1, r1= 5.68, r2= 6.18, r3= 6.18, r4= 6.68,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN 2HG 3HG    72 GLN HE21 3.82 
 &rst iat= -1, 1052, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79,
 igr1= 1047, 1048,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 GLN 2HG 3HG    73 ALA H 4.60 
 &rst iat= -1, 1057, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66,
 igr1= 1047, 1048,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    73 ALA H 3.54 
 &rst iat= 1057, -1, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75,
 igr1= 0,  igr2= 1061, 1062, 1063,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  73 ALA H  74 VAL H 4.73
 &rst iat=  1057, 1067, r1= 4.23, r2= 4.73,
 r3= 4.73, r4= 5.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    73 ALA H 5.38 
 &rst iat= 1057, -1, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  73 ALA HA  74 VAL H 2.95
 &rst iat=  1059, 1067, r1= 2.45, r2= 2.95,
 r3= 2.95, r4= 3.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 ALA HA  74 VAL HB 4.45
 &rst iat=  1059, 1071, r1= 3.95, r2= 4.45,
 r3= 4.45, r4= 4.95,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    73 ALA HA 4.38 
 &rst iat= 1059, -1, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  73 ALA 1HB 2HB 3HB    74 VAL H 3.76 
 &rst iat= -1, 1067, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02,
 igr1= 1061, 1062, 1063,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL H  74 VAL HB 3.48
 &rst iat=  1067, 1071, r1= 2.98, r2= 3.48,
 r3= 3.48, r4= 3.98,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    74 VAL H 3.52 
 &rst iat= 1067, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73,
 igr1= 0,  igr2= 1077, 1078, 1079,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL H  75 LEU H 4.60
 &rst iat=  1067, 1083, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG1 2HG1 3HG1    74 VAL HA 3.66 
 &rst iat= 1069, -1, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90,
 igr1= 0,  igr2= 1073, 1074, 1075,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL HB  75 LEU H 4.29
 &rst iat=  1071, 1083, r1= 3.79, r2= 4.29,
 r3= 4.29, r4= 4.79,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 VAL 1HG1 2HG1 3HG1    76 LYS 2HG 3HG  3.73
 &rst iat= -1, -1, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53,
 igr1= 1073, 1074, 1075,   igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 VAL 1HG2 2HG2 3HG2    75 LEU H 3.97 
 &rst iat= -1, 1083, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27,
 igr1= 1077, 1078, 1079,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU H  75 LEU HB2 3.35
 &rst iat=  1083, 1087, r1= 2.85, r2= 3.35,
 r3= 3.35, r4= 3.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU H  75 LEU HB3 3.55
 &rst iat=  1083, 1088, r1= 3.05, r2= 3.55,
 r3= 3.55, r4= 4.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    75 LEU H 4.12 
 &rst iat= 1083, -1, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    75 LEU H 5.49 
 &rst iat= 1083, -1, r1= 6.09, r2= 6.59, r3= 6.59, r4= 7.09,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU HA  75 LEU HG 3.83
 &rst iat=  1085, 1090, r1= 3.33, r2= 3.83,
 r3= 3.83, r4= 4.33,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    75 LEU HA 4.17 
 &rst iat= 1085, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    75 LEU HA 3.28 
 &rst iat= 1085, -1, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU HA  76 LYS H 3.10
 &rst iat=  1085, 1102, r1= 2.60, r2= 3.10,
 r3= 3.10, r4= 3.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU HA  76 LYS HA 4.40
 &rst iat=  1085, 1104, r1= 3.90, r2= 4.40,
 r3= 4.40, r4= 4.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU HA  77 GLY H 4.33
 &rst iat=  1085, 1124, r1= 3.83, r2= 4.33,
 r3= 4.33, r4= 4.83,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    75 LEU HB2 3.50 
 &rst iat= 1087, -1, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    75 LEU HB2 3.51 
 &rst iat= 1087, -1, r1= 3.72, r2= 4.22, r3= 4.22, r4= 4.72,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    75 LEU HB3 3.61 
 &rst iat= 1088, -1, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84,
 igr1= 0,  igr2= 1092, 1093, 1094,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    75 LEU HB3 3.74 
 &rst iat= 1088, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99,
 igr1= 0,  igr2= 1096, 1097, 1098,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU HG  76 LYS H 4.11
 &rst iat=  1090, 1102, r1= 3.61, r2= 4.11,
 r3= 4.11, r4= 4.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 LEU HG  77 GLY H 4.25
 &rst iat=  1090, 1124, r1= 3.75, r2= 4.25,
 r3= 4.25, r4= 4.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  77 GLY 2HA 3HA    75 LEU HG 4.49 
 &rst iat= 1090, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 0,  igr2= 1126, 1127,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    76 LYS H 5.35 
 &rst iat= -1, 1102, r1= 5.93, r2= 6.43, r3= 6.43, r4= 6.93,
 igr1= 1092, 1093, 1094,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    77 GLY H 4.84 
 &rst iat= -1, 1124, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31,
 igr1= 1092, 1093, 1094,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD1 2HD1 3HD1    78 MET 1HE 2HE 3HE  3.97
 &rst iat= -1, -1, r1= 5.23, r2= 5.73, r3= 5.73, r4= 6.23,
 igr1= 1092, 1093, 1094,   igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    76 LYS H 4.00 
 &rst iat= -1, 1102, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 1096, 1097, 1098,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    77 GLY H 4.07 
 &rst iat= -1, 1124, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39,
 igr1= 1096, 1097, 1098,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    77 GLY 2HA 3HA  3.79
 &rst iat= -1, -1, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61,
 igr1= 1096, 1097, 1098,   igr2= 1126, 1127,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    78 MET H 5.50 
 &rst iat= -1, 1131, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 1096, 1097, 1098,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    78 MET HA 5.28 
 &rst iat= -1, 1133, r1= 5.84, r2= 6.34, r3= 6.34, r4= 6.84,
 igr1= 1096, 1097, 1098,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    78 MET HG3 5.05 
 &rst iat= -1, 1139, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56,
 igr1= 1096, 1097, 1098,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 LEU 1HD2 2HD2 3HD2    78 MET 1HE 2HE 3HE  5.07
 &rst iat= -1, -1, r1= 6.81, r2= 7.31, r3= 7.31, r4= 7.81,
 igr1= 1096, 1097, 1098,   igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS H  76 LYS HB2 3.93
 &rst iat=  1102, 1106, r1= 3.43, r2= 3.93,
 r3= 3.93, r4= 4.43,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS H  76 LYS HB3 3.70
 &rst iat=  1102, 1107, r1= 3.20, r2= 3.70,
 r3= 3.70, r4= 4.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HD 3HD    76 LYS H 4.23 
 &rst iat= 1102, -1, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25,
 igr1= 0,  igr2= 1112, 1113,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    76 LYS H 4.24 
 &rst iat= 1102, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26,
 igr1= 0,  igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS H  77 GLY H 3.46
 &rst iat=  1102, 1124, r1= 2.96, r2= 3.46,
 r3= 3.46, r4= 3.96,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HD 3HD    76 LYS HA 3.27 
 &rst iat= 1104, -1, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17,
 igr1= 0,  igr2= 1112, 1113,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HE 3HE    76 LYS HA 4.54 
 &rst iat= 1104, -1, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60,
 igr1= 0,  igr2= 1115, 1116,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    76 LYS HA 3.22 
 &rst iat= 1104, -1, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11,
 igr1= 0,  igr2= 1109, 1110,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS HA  77 GLY H 3.51
 &rst iat=  1104, 1124, r1= 3.01, r2= 3.51,
 r3= 3.51, r4= 4.01,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HE 3HE    76 LYS HB2 4.28 
 &rst iat= 1106, -1, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30,
 igr1= 0,  igr2= 1115, 1116,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS HB2  77 GLY H 4.06
 &rst iat=  1106, 1124, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HE 3HE    76 LYS HB3 4.73 
 &rst iat= 1107, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81,
 igr1= 0,  igr2= 1115, 1116,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS HB3  77 GLY H 3.91
 &rst iat=  1107, 1124, r1= 3.41, r2= 3.91,
 r3= 3.91, r4= 4.41,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 LYS 2HD 3HD    77 GLY H 5.27 
 &rst iat= -1, 1124, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42,
 igr1= 1112, 1113,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    76 LYS 2HD 3HD  2.56
 &rst iat= -1, -1, r1= 2.73, r2= 3.23, r3= 3.23, r4= 3.73,
 igr1= 1109, 1110,   igr2= 1112, 1113,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    76 LYS 2HE 3HE  3.46
 &rst iat= -1, -1, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86,
 igr1= 1109, 1110,   igr2= 1115, 1116,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 LYS 2HG 3HG    77 GLY H 4.40 
 &rst iat= -1, 1124, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44,
 igr1= 1109, 1110,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  77 GLY H  78 MET H 4.30
 &rst iat=  1124, 1131, r1= 3.80, r2= 4.30,
 r3= 4.30, r4= 4.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  77 GLY 2HA 3HA    78 MET H 2.72 
 &rst iat= -1, 1131, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55,
 igr1= 1126, 1127,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  77 GLY 2HA 3HA    78 MET 1HE 2HE 3HE  4.22
 &rst iat= -1, -1, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19,
 igr1= 1126, 1127,   igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  78 MET H  78 MET HB2 3.63
 &rst iat=  1131, 1135, r1= 3.13, r2= 3.63,
 r3= 3.63, r4= 4.13,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET H  78 MET HB3 3.54
 &rst iat=  1131, 1136, r1= 3.04, r2= 3.54,
 r3= 3.54, r4= 4.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET H  78 MET HG2 4.49
 &rst iat=  1131, 1138, r1= 3.99, r2= 4.49,
 r3= 4.49, r4= 4.99,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET H  78 MET HG3 4.14
 &rst iat=  1131, 1139, r1= 3.64, r2= 4.14,
 r3= 4.14, r4= 4.64,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET H  79 GLY H 4.47
 &rst iat=  1131, 1148, r1= 3.97, r2= 4.47,
 r3= 4.47, r4= 4.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET HA  78 MET HG3 4.25
 &rst iat=  1133, 1139, r1= 3.75, r2= 4.25,
 r3= 4.25, r4= 4.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET 1HE 2HE 3HE    78 MET HA 4.05 
 &rst iat= 1133, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36,
 igr1= 0,  igr2= 1142, 1143, 1144,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  78 MET HA  79 GLY H 2.86
 &rst iat=  1133, 1148, r1= 2.36, r2= 2.86,
 r3= 2.86, r4= 3.36,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET HB2  79 GLY H 4.58
 &rst iat=  1135, 1148, r1= 4.08, r2= 4.58,
 r3= 4.58, r4= 5.08,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET HB3  79 GLY H 4.69
 &rst iat=  1136, 1148, r1= 4.19, r2= 4.69,
 r3= 4.69, r4= 5.19,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  78 MET HG3  79 GLY H 4.94
 &rst iat=  1139, 1148, r1= 4.44, r2= 4.94,
 r3= 4.94, r4= 5.44,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  79 GLY HA2  80 SER H 3.12
 &rst iat=  1150, 1155, r1= 2.62, r2= 3.12,
 r3= 3.12, r4= 3.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  79 GLY HA3  80 SER H 2.81
 &rst iat=  1151, 1155, r1= 2.31, r2= 2.81,
 r3= 2.81, r4= 3.31,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  80 SER H  80 SER HB2 3.24
 &rst iat=  1155, 1159, r1= 2.74, r2= 3.24,
 r3= 3.24, r4= 3.74,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  80 SER H  80 SER HB3 3.84
 &rst iat=  1155, 1160, r1= 3.34, r2= 3.84,
 r3= 3.84, r4= 4.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  80 SER H  81 GLY H 3.57
 &rst iat=  1155, 1166, r1= 3.07, r2= 3.57,
 r3= 3.57, r4= 4.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  80 SER HA  81 GLY H 3.35
 &rst iat=  1157, 1166, r1= 2.85, r2= 3.35,
 r3= 3.35, r4= 3.85,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  80 SER HB3  81 GLY H 4.40
 &rst iat=  1160, 1166, r1= 3.90, r2= 4.40,
 r3= 4.40, r4= 4.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLY 2HA 3HA    81 GLY H 2.84 
 &rst iat= 1166, -1, r1= 2.69, r2= 3.19, r3= 3.19, r4= 3.69,
 igr1= 0,  igr2= 1168, 1169,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  81 GLY H  82 GLN H 3.80
 &rst iat=  1166, 1173, r1= 3.30, r2= 3.80,
 r3= 3.80, r4= 4.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLY 2HA 3HA    82 GLN H 2.91 
 &rst iat= -1, 1173, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77,
 igr1= 1168, 1169,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  82 GLN H  82 GLN HB2 3.31
 &rst iat=  1173, 1177, r1= 2.81, r2= 3.31,
 r3= 3.31, r4= 3.81,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 GLN H  82 GLN HB3 3.88
 &rst iat=  1173, 1178, r1= 3.38, r2= 3.88,
 r3= 3.88, r4= 4.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 GLN 2HG 3HG    82 GLN H 3.91 
 &rst iat= 1173, -1, r1= 3.89, r2= 4.39, r3= 4.39, r4= 4.89,
 igr1= 0,  igr2= 1180, 1181,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  82 GLN 2HG 3HG    82 GLN HB2 2.49 
 &rst iat= 1177, -1, r1= 2.29, r2= 2.79, r3= 2.79, r4= 3.29,
 igr1= 0,  igr2= 1180, 1181,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  82 GLN HB2  83 LEU H 3.67
 &rst iat=  1177, 1190, r1= 3.17, r2= 3.67,
 r3= 3.67, r4= 4.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 GLN HB3  82 GLN HE21 4.96
 &rst iat=  1178, 1185, r1= 4.46, r2= 4.96,
 r3= 4.96, r4= 5.46,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 GLN 2HG 3HG    82 GLN HB3 2.40 
 &rst iat= 1178, -1, r1= 2.19, r2= 2.69, r3= 2.69, r4= 3.19,
 igr1= 0,  igr2= 1180, 1181,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  82 GLN HB3  83 LEU H 4.06
 &rst iat=  1178, 1190, r1= 3.56, r2= 4.06,
 r3= 4.06, r4= 4.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 GLN 2HG 3HG    82 GLN HE21 3.83 
 &rst iat= -1, 1185, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80,
 igr1= 1180, 1181,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  82 GLN 2HG 3HG    83 LEU H 4.93 
 &rst iat= -1, 1190, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03,
 igr1= 1180, 1181,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  83 LEU H  83 LEU HA 2.90
 &rst iat=  1190, 1192, r1= 2.40, r2= 2.90,
 r3= 2.90, r4= 3.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU H  83 LEU HB2 3.21
 &rst iat=  1190, 1194, r1= 2.71, r2= 3.21,
 r3= 3.21, r4= 3.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU H  83 LEU HB3 3.77
 &rst iat=  1190, 1195, r1= 3.27, r2= 3.77,
 r3= 3.77, r4= 4.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU H  83 LEU HG 4.34
 &rst iat=  1190, 1197, r1= 3.84, r2= 4.34,
 r3= 4.34, r4= 4.84,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU 1HD1 2HD1 3HD1    83 LEU H 5.50 
 &rst iat= 1190, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 0,  igr2= 1199, 1200, 1201,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  83 LEU HA  83 LEU HG 2.95
 &rst iat=  1192, 1197, r1= 2.45, r2= 2.95,
 r3= 2.95, r4= 3.45,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU 1HD2 2HD2 3HD2    83 LEU HA 3.41 
 &rst iat= 1192, -1, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60,
 igr1= 0,  igr2= 1203, 1204, 1205,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  83 LEU HA  84 GLN H 3.03
 &rst iat=  1192, 1209, r1= 2.53, r2= 3.03,
 r3= 3.03, r4= 3.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 LEU 1HD2 2HD2 3HD2    83 LEU HB2 4.21 
 &rst iat= 1194, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 0,  igr2= 1203, 1204, 1205,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  83 LEU 1HD1 2HD1 3HD1    84 GLN H 4.78 
 &rst iat= -1, 1209, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24,
 igr1= 1199, 1200, 1201,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  84 GLN H  84 GLN HG2 4.88
 &rst iat=  1209, 1216, r1= 4.38, r2= 4.88,
 r3= 4.88, r4= 5.38,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN H  84 GLN HG3 4.23
 &rst iat=  1209, 1217, r1= 3.73, r2= 4.23,
 r3= 4.23, r4= 4.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN 2HB 3HB    84 GLN H 4.00 
 &rst iat= 1209, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99,
 igr1= 0,  igr2= 1213, 1214,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  84 GLN H  85 ASN H 4.30
 &rst iat=  1209, 1226, r1= 3.80, r2= 4.30,
 r3= 4.30, r4= 4.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN HA  84 GLN HG3 3.66
 &rst iat=  1211, 1217, r1= 3.16, r2= 3.66,
 r3= 3.66, r4= 4.16,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN 2HB 3HB    84 GLN HA 2.91 
 &rst iat= 1211, -1, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77,
 igr1= 0,  igr2= 1213, 1214,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  84 GLN HA  85 ASN H 3.42
 &rst iat=  1211, 1226, r1= 2.92, r2= 3.42,
 r3= 3.42, r4= 3.92,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN HG3  85 ASN HA 4.03
 &rst iat=  1217, 1228, r1= 3.53, r2= 4.03,
 r3= 4.03, r4= 4.53,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 GLN 2HB 3HB    84 GLN HG2 3.00 
 &rst iat= -1, 1216, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87,
 igr1= 1213, 1214,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end

Contact the webmaster for help, if required. Monday, April 29, 2024 11:49:45 PM GMT (wattos1)