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
	550651	2lql	18318	cing	1-original	1	AMBER	distance	NOE	simple

#
#  9 ALA 1HB 2HB 3HB    10 ARG H 5.33 
 &rst iat= -1, 132, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90,
 igr1= 126, 127, 128,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 ARG HB2  11 TYR H 5.77
 &rst iat=  136, 156, r1= 5.27, r2= 5.77,
 r3= 5.77, r4= 6.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  10 ARG 2HD 3HD    10 ARG HB3 3.66 
 &rst iat= 137, -1, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61,
 igr1= 0,  igr2= 142, 143,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  10 ARG HB3  11 TYR H 5.80
 &rst iat=  137, 156, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  11 TYR 2HB 3HB    45 THR 1HG2 2HG2 3HG2  4.21
 &rst iat= -1, -1, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18,
 igr1= 160, 161,   igr2= 693, 694, 695,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  12 CYX H  13 GLY H 5.80
 &rst iat=  177, 187, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY H  14 ARG H 3.30
 &rst iat=  187, 194, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY H  14 ARG H 5.80
 &rst iat=  187, 194, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY H  15 GLU H 4.70
 &rst iat=  187, 218, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY HA2  14 ARG H 4.00
 &rst iat=  189, 194, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY HA2  15 GLU H 4.90
 &rst iat=  189, 218, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY HA2  16 LEU H 3.90
 &rst iat=  189, 233, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY HA2  16 LEU HB2 5.60
 &rst iat=  189, 237, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  13 GLY HA2  17 GLU H 4.70
 &rst iat=  189, 252, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG H  15 GLU H 3.30
 &rst iat=  194, 218, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG H  15 GLU H 5.80
 &rst iat=  194, 218, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG H  16 LEU H 4.70
 &rst iat=  194, 233, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HA  15 GLU H 4.00
 &rst iat=  196, 218, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HA  16 LEU H 4.90
 &rst iat=  196, 233, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HA  17 GLU H 3.90
 &rst iat=  196, 252, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HA  17 GLU HB2 5.60
 &rst iat=  196, 256, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HA  18 GLN H 4.70
 &rst iat=  196, 267, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE 1HG2 2HG2 3HG2    14 ARG HA 4.62 
 &rst iat= 196, -1, r1= 5.05, r2= 5.55, r3= 5.55, r4= 6.05,
 igr1= 0,  igr2= 637, 638, 639,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 ARG HB2  15 GLU H 4.90
 &rst iat=  198, 218, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE 1HG2 2HG2 3HG2    14 ARG HB2 3.74 
 &rst iat= 198, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99,
 igr1= 0,  igr2= 637, 638, 639,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 ARG HG2  41 ILE HA 4.54
 &rst iat=  201, 633, r1= 4.04, r2= 4.54,
 r3= 4.54, r4= 5.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG HG3  15 GLU HA 5.57
 &rst iat=  202, 220, r1= 5.07, r2= 5.57,
 r3= 5.57, r4= 6.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  14 ARG 2HD 3HD    15 GLU HA 4.46 
 &rst iat= -1, 220, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51,
 igr1= 204, 205,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 ARG 2HD 3HD    15 GLU HB2 4.51 
 &rst iat= -1, 222, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56,
 igr1= 204, 205,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  14 ARG 2HD 3HD    15 GLU 2HG 3HG  4.82
 &rst iat= -1, -1, r1= 5.57, r2= 6.07, r3= 6.07, r4= 6.57,
 igr1= 204, 205,   igr2= 225, 226,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU H  16 LEU H 3.30
 &rst iat=  218, 233, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU H  17 GLU H 4.70
 &rst iat=  218, 252, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  16 LEU H 4.00
 &rst iat=  220, 233, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  17 GLU H 4.90
 &rst iat=  220, 252, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  18 GLN H 3.90
 &rst iat=  220, 267, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  18 GLN H 5.80
 &rst iat=  220, 267, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  18 GLN HB2 5.60
 &rst iat=  220, 271, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  18 GLN HB2 5.62
 &rst iat=  220, 271, r1= 5.12, r2= 5.62,
 r3= 5.62, r4= 6.12,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HA  19 TYR H 4.70
 &rst iat=  220, 284, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU 2HG 3HG    15 GLU HB2 2.92 
 &rst iat= 222, -1, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78,
 igr1= 0,  igr2= 225, 226,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  15 GLU HB2  16 LEU H 4.90
 &rst iat=  222, 233, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU HB3  16 LEU H 5.54
 &rst iat=  223, 233, r1= 5.04, r2= 5.54,
 r3= 5.54, r4= 6.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  15 GLU 2HG 3HG    19 TYR H 5.80 
 &rst iat= -1, 284, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 225, 226,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  16 LEU H  17 GLU H 3.30
 &rst iat=  233, 252, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU H  18 GLN H 4.70
 &rst iat=  233, 267, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HA  17 GLU H 4.00
 &rst iat=  235, 252, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HA  18 GLN H 4.90
 &rst iat=  235, 267, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HA  19 TYR H 3.90
 &rst iat=  235, 284, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HA  19 TYR HB2 5.60
 &rst iat=  235, 288, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HA  20 GLY H 4.70
 &rst iat=  235, 305, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  16 LEU HB2  17 GLU H 4.90
 &rst iat=  237, 252, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU H  18 GLN H 3.30
 &rst iat=  252, 267, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU H  19 TYR H 4.70
 &rst iat=  252, 284, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU HA  18 GLN H 4.00
 &rst iat=  254, 267, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU HA  19 TYR H 4.90
 &rst iat=  254, 284, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU HA  20 GLY H 3.90
 &rst iat=  254, 305, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU HA  21 GLN H 4.70
 &rst iat=  254, 312, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  17 GLU HB2  18 GLN H 4.90
 &rst iat=  256, 267, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN H  19 TYR H 3.30
 &rst iat=  267, 284, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN H  19 TYR H 5.80
 &rst iat=  267, 284, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN H  20 GLY H 4.70
 &rst iat=  267, 305, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  19 TYR H 4.00
 &rst iat=  269, 284, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  20 GLY H 4.90
 &rst iat=  269, 305, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  21 GLN H 3.90
 &rst iat=  269, 312, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  21 GLN H 5.64
 &rst iat=  269, 312, r1= 5.14, r2= 5.64,
 r3= 5.64, r4= 6.14,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  21 GLN HB2 5.60
 &rst iat=  269, 316, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HA  22 CYX H 4.70
 &rst iat=  269, 329, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  18 GLN HB2  19 TYR H 4.90
 &rst iat=  271, 284, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR H  20 GLY H 3.30
 &rst iat=  284, 305, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR H  21 GLN H 4.70
 &rst iat=  284, 312, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR HA  20 GLY H 4.00
 &rst iat=  286, 305, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR HA  21 GLN H 4.90
 &rst iat=  286, 312, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR HA  22 CYX H 3.90
 &rst iat=  286, 329, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR HA  23 VAL H 4.70
 &rst iat=  286, 339, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  19 TYR HB2  20 GLY H 4.90
 &rst iat=  288, 305, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY H  21 GLN H 3.30
 &rst iat=  305, 312, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY H  21 GLN H 5.39
 &rst iat=  305, 312, r1= 4.89, r2= 5.39,
 r3= 5.39, r4= 5.89,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY H  22 CYX H 4.70
 &rst iat=  305, 329, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY HA2  21 GLN H 4.00
 &rst iat=  307, 312, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY HA2  22 CYX H 4.90
 &rst iat=  307, 329, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY HA2  23 VAL H 3.90
 &rst iat=  307, 339, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY HA2  23 VAL HB 5.60
 &rst iat=  307, 343, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY HA2  24 ALA H 4.70
 &rst iat=  307, 355, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  20 GLY 2HA 3HA    21 GLN HB3 5.80 
 &rst iat= -1, 317, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 307, 308,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  20 GLY 2HA 3HA    24 ALA 1HB 2HB 3HB  5.31
 &rst iat= -1, -1, r1= 6.66, r2= 7.16, r3= 7.16, r4= 7.66,
 igr1= 307, 308,   igr2= 359, 360, 361,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 GLN H  22 CYX H 3.30
 &rst iat=  312, 329, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN H  22 CYX H 5.80
 &rst iat=  312, 329, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN H  23 VAL H 4.70
 &rst iat=  312, 339, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA 1HB 2HB 3HB    21 GLN H 5.80 
 &rst iat= 312, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 359, 360, 361,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 GLN HA  22 CYX H 4.00
 &rst iat=  314, 329, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN HA  23 VAL H 4.90
 &rst iat=  314, 339, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN HA  24 ALA H 3.90
 &rst iat=  314, 355, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN HA  24 ALA HB2 5.60
 &rst iat=  314, 360, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA 1HB 2HB 3HB    21 GLN HA 5.80 
 &rst iat= 314, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 359, 360, 361,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 GLN HA  25 ALA H 4.70
 &rst iat=  314, 365, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 ALA 1HB 2HB 3HB    21 GLN HA 4.63 
 &rst iat= 314, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06,
 igr1= 0,  igr2= 369, 370, 371,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  21 GLN HB2  22 CYX H 4.90
 &rst iat=  316, 329, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN HB2  22 CYX HA 5.54
 &rst iat=  316, 331, r1= 5.04, r2= 5.54,
 r3= 5.54, r4= 6.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  21 GLN HB3  33 ASP HB3 5.16
 &rst iat=  317, 507, r1= 4.66, r2= 5.16,
 r3= 5.16, r4= 5.66,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX H  23 VAL H 3.30
 &rst iat=  329, 339, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX H  23 VAL H 5.53
 &rst iat=  329, 339, r1= 5.03, r2= 5.53,
 r3= 5.53, r4= 6.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX H  24 ALA H 4.70
 &rst iat=  329, 355, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX HA  23 VAL H 4.00
 &rst iat=  331, 339, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX HA  24 ALA H 4.90
 &rst iat=  331, 355, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX HA  25 ALA H 3.90
 &rst iat=  331, 365, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX HA  25 ALA HB2 5.60
 &rst iat=  331, 370, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  22 CYX HA  26 LYS H 4.70
 &rst iat=  331, 375, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL H  24 ALA H 3.30
 &rst iat=  339, 355, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL H  24 ALA H 5.50
 &rst iat=  339, 355, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL H  24 ALA HA 5.80
 &rst iat=  339, 357, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL H  25 ALA H 4.70
 &rst iat=  339, 365, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL HA  24 ALA H 4.00
 &rst iat=  341, 355, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA 1HB 2HB 3HB    23 VAL HA 5.80 
 &rst iat= 341, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 359, 360, 361,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 VAL HA  25 ALA H 4.90
 &rst iat=  341, 365, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL HA  26 LYS H 3.90
 &rst iat=  341, 375, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL HA  26 LYS HB2 5.60
 &rst iat=  341, 379, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL HB  24 ALA H 4.90
 &rst iat=  343, 355, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  23 VAL 1HG1 2HG1 3HG1    24 ALA H 5.80 
 &rst iat= -1, 355, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 345, 346, 347,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  23 VAL 1HG1 2HG1 3HG1    25 ALA H 5.80 
 &rst iat= -1, 365, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 345, 346, 347,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  24 ALA H  25 ALA H 3.30
 &rst iat=  355, 365, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA H  25 ALA H 3.47
 &rst iat=  355, 365, r1= 2.97, r2= 3.47,
 r3= 3.47, r4= 3.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 ALA 1HB 2HB 3HB    24 ALA H 5.80 
 &rst iat= 355, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 369, 370, 371,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  24 ALA H  26 LYS H 4.70
 &rst iat=  355, 375, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA HA  25 ALA H 4.00
 &rst iat=  357, 365, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA HA  26 LYS H 4.90
 &rst iat=  357, 375, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA HB2  25 ALA H 4.90
 &rst iat=  360, 365, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  24 ALA 1HB 2HB 3HB    25 ALA H 3.70 
 &rst iat= -1, 365, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94,
 igr1= 359, 360, 361,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  25 ALA 1HB 2HB 3HB    25 ALA H 3.67 
 &rst iat= 365, -1, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91,
 igr1= 0,  igr2= 369, 370, 371,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  25 ALA H  26 LYS H 3.30
 &rst iat=  365, 375, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 ALA H  26 LYS H 3.98
 &rst iat=  365, 375, r1= 3.48, r2= 3.98,
 r3= 3.98, r4= 4.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 ALA HA  26 LYS H 4.00
 &rst iat=  367, 375, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  25 ALA HB2  26 LYS H 4.90
 &rst iat=  370, 375, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU H  29 SER H 3.30
 &rst iat=  411, 426, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU H  30 TRP H 4.70
 &rst iat=  411, 437, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU 2HG 3HG    28 GLU HA 3.62 
 &rst iat= 413, -1, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56,
 igr1= 0,  igr2= 418, 419,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 GLU HA  29 SER H 4.00
 &rst iat=  413, 426, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU HA  29 SER HA 5.80
 &rst iat=  413, 428, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER 2HB 3HB    28 GLU HA 5.80 
 &rst iat= 413, -1, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 0,  igr2= 430, 431,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  28 GLU HA  30 TRP H 4.90
 &rst iat=  413, 437, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU HA  31 GLN H 3.90
 &rst iat=  413, 461, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU HA  31 GLN HB2 5.60
 &rst iat=  413, 465, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU HA  32 ARG H 4.70
 &rst iat=  413, 478, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU HB2  29 SER H 4.90
 &rst iat=  415, 426, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  28 GLU 2HG 3HG    29 SER 2HB 3HB  5.80
 &rst iat= -1, -1, r1= 6.81, r2= 7.31, r3= 7.31, r4= 7.81,
 igr1= 418, 419,   igr2= 430, 431,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  29 SER H  30 TRP H 3.30
 &rst iat=  426, 437, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER H  31 GLN H 4.70
 &rst iat=  426, 461, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER HA  30 TRP H 4.00
 &rst iat=  428, 437, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER HA  31 GLN H 4.90
 &rst iat=  428, 461, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER HA  32 ARG H 3.90
 &rst iat=  428, 478, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER HA  32 ARG HB2 5.60
 &rst iat=  428, 482, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  29 SER HB2  30 TRP H 4.90
 &rst iat=  430, 437, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 TRP H  31 GLN H 3.30
 &rst iat=  437, 461, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 TRP H  32 ARG H 4.70
 &rst iat=  437, 478, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 TRP HA  31 GLN H 4.00
 &rst iat=  439, 461, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 TRP HA  32 ARG H 4.90
 &rst iat=  439, 478, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  30 TRP HB2  31 GLN H 4.90
 &rst iat=  441, 461, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN H  32 ARG H 3.30
 &rst iat=  461, 478, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN H  32 ARG H 5.17
 &rst iat=  461, 478, r1= 4.67, r2= 5.17,
 r3= 5.17, r4= 5.67,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN H  32 ARG HA 5.80
 &rst iat=  461, 480, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN HA  32 ARG H 4.00
 &rst iat=  463, 478, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN HA  32 ARG HA 5.80
 &rst iat=  463, 480, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  31 GLN HB2  32 ARG H 4.90
 &rst iat=  465, 478, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG H  32 ARG HB2 4.04
 &rst iat=  478, 482, r1= 3.54, r2= 4.04,
 r3= 4.04, r4= 4.54,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG 2HD 3HD    32 ARG H 5.78 
 &rst iat= 478, -1, r1= 5.99, r2= 6.49, r3= 6.49, r4= 6.99,
 igr1= 0,  igr2= 488, 489,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 ARG H  33 ASP H 4.32
 &rst iat=  478, 502, r1= 3.82, r2= 4.32,
 r3= 4.32, r4= 4.82,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG H  34 CYX H 5.80
 &rst iat=  478, 514, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG 2HD 3HD    32 ARG HA 5.46 
 &rst iat= 480, -1, r1= 5.63, r2= 6.13, r3= 6.13, r4= 6.63,
 igr1= 0,  igr2= 488, 489,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 ARG HA  34 CYX H 5.62
 &rst iat=  480, 514, r1= 5.12, r2= 5.62,
 r3= 5.62, r4= 6.12,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG HB2  33 ASP H 5.67
 &rst iat=  482, 502, r1= 5.17, r2= 5.67,
 r3= 5.67, r4= 6.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG 2HD 3HD    32 ARG HB3 4.08 
 &rst iat= 483, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08,
 igr1= 0,  igr2= 488, 489,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  32 ARG HB3  33 ASP H 5.80
 &rst iat=  483, 502, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  32 ARG HB3  33 ASP HB2 5.80
 &rst iat=  483, 506, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 ASP H  34 CYX H 4.78
 &rst iat=  502, 514, r1= 4.28, r2= 4.78,
 r3= 4.78, r4= 5.28,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  33 ASP HA  35 HID H 5.80
 &rst iat=  504, 524, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 CYX H  35 HID H 4.90
 &rst iat=  514, 524, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 CYX HA  35 HID HA 5.80
 &rst iat=  516, 526, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  34 CYX HA  37 LEU H 5.80
 &rst iat=  516, 562, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID H  36 TYR H 3.30
 &rst iat=  524, 541, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID H  37 LEU H 4.70
 &rst iat=  524, 562, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HA  36 TYR H 4.00
 &rst iat=  526, 541, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HA  37 LEU H 4.90
 &rst iat=  526, 562, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HA  38 LYS H 3.90
 &rst iat=  526, 581, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HA  38 LYS HB2 5.60
 &rst iat=  526, 585, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HA  39 MET H 4.70
 &rst iat=  526, 603, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  35 HID HB2  36 TYR H 4.90
 &rst iat=  528, 541, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR H  37 LEU H 3.30
 &rst iat=  541, 562, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR H  38 LYS H 4.70
 &rst iat=  541, 581, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HA  37 LEU H 4.00
 &rst iat=  543, 562, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HA  38 LYS H 4.90
 &rst iat=  543, 581, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HA  39 MET H 3.90
 &rst iat=  543, 603, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HA  39 MET HB2 5.60
 &rst iat=  543, 607, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HA  40 SER H 4.70
 &rst iat=  543, 620, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR HB2  37 LEU H 4.90
 &rst iat=  545, 562, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  36 TYR 2HB 3HB    37 LEU 1HD1 2HD1 3HD1  3.86
 &rst iat= -1, -1, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70,
 igr1= 545, 546,   igr2= 571, 572, 573,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 LEU 1HD2 2HD2 3HD2    37 LEU H 5.31 
 &rst iat= 562, -1, r1= 5.88, r2= 6.38, r3= 6.38, r4= 6.88,
 igr1= 0,  igr2= 575, 576, 577,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  37 LEU H  38 LYS H 3.30
 &rst iat=  562, 581, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU H  38 LYS H 4.90
 &rst iat=  562, 581, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU H  39 MET H 4.70
 &rst iat=  562, 603, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HA  38 LYS H 4.00
 &rst iat=  564, 581, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HA  39 MET H 4.90
 &rst iat=  564, 603, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HA  40 SER H 3.90
 &rst iat=  564, 620, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HA  40 SER HB2 5.60
 &rst iat=  564, 624, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HA  41 ILE H 4.70
 &rst iat=  564, 631, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU HB2  38 LYS H 4.90
 &rst iat=  566, 581, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  37 LEU 2HB 3HB    37 LEU 1HD1 2HD1 3HD1  4.00
 &rst iat= -1, -1, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89,
 igr1= 566, 567,   igr2= 571, 572, 573,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  38 LYS H  39 MET H 3.30
 &rst iat=  581, 603, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS H  40 SER H 4.70
 &rst iat=  581, 620, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS H  40 SER H 5.25
 &rst iat=  581, 620, r1= 4.75, r2= 5.25,
 r3= 5.25, r4= 5.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HA  39 MET H 4.00
 &rst iat=  583, 603, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HA  40 SER H 4.90
 &rst iat=  583, 620, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HA  41 ILE H 3.90
 &rst iat=  583, 631, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HA  41 ILE HB 5.60
 &rst iat=  583, 635, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HA  42 ALA H 4.70
 &rst iat=  583, 650, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  38 LYS HB2  39 MET H 4.90
 &rst iat=  585, 603, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET H  40 SER H 3.30
 &rst iat=  603, 620, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET H  40 SER H 5.80
 &rst iat=  603, 620, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET H  41 ILE H 4.70
 &rst iat=  603, 631, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HA  40 SER H 4.00
 &rst iat=  605, 620, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HA  41 ILE H 4.90
 &rst iat=  605, 631, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HA  42 ALA H 3.90
 &rst iat=  605, 650, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HA  42 ALA HB2 5.60
 &rst iat=  605, 655, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HA  43 GLN H 4.70
 &rst iat=  605, 660, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET HB2  40 SER H 4.90
 &rst iat=  607, 620, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  39 MET 2HB 3HB    40 SER H 4.19 
 &rst iat= -1, 620, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20,
 igr1= 607, 608,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  39 MET 2HG 3HG    40 SER 2HB 3HB  5.80
 &rst iat= -1, -1, r1= 6.81, r2= 7.31, r3= 7.31, r4= 7.81,
 igr1= 610, 611,   igr2= 624, 625,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 SER H  41 ILE H 3.30
 &rst iat=  620, 631, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER H  42 ALA H 4.70
 &rst iat=  620, 650, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  41 ILE H 4.00
 &rst iat=  622, 631, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  41 ILE HA 5.00
 &rst iat=  622, 633, r1= 4.50, r2= 5.00,
 r3= 5.00, r4= 5.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  42 ALA H 4.90
 &rst iat=  622, 650, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  43 GLN H 3.90
 &rst iat=  622, 660, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  43 GLN HB2 5.60
 &rst iat=  622, 664, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HA  44 CYX H 4.70
 &rst iat=  622, 677, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER HB2  41 ILE H 4.90
 &rst iat=  624, 631, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  40 SER 2HB 3HB    41 ILE H 4.95 
 &rst iat= -1, 631, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06,
 igr1= 624, 625,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  40 SER 2HB 3HB    41 ILE HA 5.80 
 &rst iat= -1, 633, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 624, 625,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  41 ILE H  42 ALA H 3.30
 &rst iat=  631, 650, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE H  42 ALA H 5.44
 &rst iat=  631, 650, r1= 4.94, r2= 5.44,
 r3= 5.44, r4= 5.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE H  43 GLN H 4.70
 &rst iat=  631, 660, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE HA  42 ALA H 4.00
 &rst iat=  633, 650, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE HA  43 GLN H 4.90
 &rst iat=  633, 660, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE HA  44 CYX H 3.90
 &rst iat=  633, 677, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE HA  45 THR H 4.70
 &rst iat=  633, 687, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE HB  42 ALA H 4.90
 &rst iat=  635, 650, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  41 ILE 1HD1 2HD1 3HD1    42 ALA HA 5.80 
 &rst iat= -1, 652, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 644, 645, 646,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  41 ILE 1HG2 2HG2 3HG2    42 ALA HA 5.80 
 &rst iat= -1, 652, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 637, 638, 639,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 ALA H  43 GLN H 3.30
 &rst iat=  650, 660, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA H  44 CYX H 4.70
 &rst iat=  650, 677, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HA  43 GLN H 4.00
 &rst iat=  652, 660, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HA  44 CYX H 4.90
 &rst iat=  652, 677, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HA  45 THR H 3.90
 &rst iat=  652, 687, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HA  45 THR HB 5.60
 &rst iat=  652, 691, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HA  46 SER H 4.70
 &rst iat=  652, 701, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA HB2  43 GLN H 4.90
 &rst iat=  655, 660, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  42 ALA 1HB 2HB 3HB    43 GLN HG2 5.16 
 &rst iat= -1, 667, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70,
 igr1= 654, 655, 656,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  42 ALA 1HB 2HB 3HB    43 GLN 2HB 3HB  4.93
 &rst iat= -1, -1, r1= 6.15, r2= 6.65, r3= 6.65, r4= 7.15,
 igr1= 654, 655, 656,   igr2= 664, 665,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  43 GLN H  44 CYX H 3.30
 &rst iat=  660, 677, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN H  44 CYX H 4.13
 &rst iat=  660, 677, r1= 3.63, r2= 4.13,
 r3= 4.13, r4= 4.63,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN H  45 THR H 4.70
 &rst iat=  660, 687, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  43 GLN HG2 4.20
 &rst iat=  662, 667, r1= 3.70, r2= 4.20,
 r3= 4.20, r4= 4.70,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  44 CYX H 4.00
 &rst iat=  662, 677, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  45 THR H 4.90
 &rst iat=  662, 687, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  46 SER H 3.90
 &rst iat=  662, 701, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  46 SER HA 4.84
 &rst iat=  662, 703, r1= 4.34, r2= 4.84,
 r3= 4.84, r4= 5.34,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HA  46 SER HB2 5.60
 &rst iat=  662, 705, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  43 GLN HB2  44 CYX H 4.90
 &rst iat=  664, 677, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 CYX H  45 THR H 3.30
 &rst iat=  677, 687, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 CYX H  46 SER H 4.70
 &rst iat=  677, 701, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 CYX HA  45 THR H 4.00
 &rst iat=  679, 687, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 CYX HA  46 SER H 4.90
 &rst iat=  679, 701, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  44 CYX HA  46 SER H 5.80
 &rst iat=  679, 701, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 THR H  46 SER H 3.30
 &rst iat=  687, 701, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 THR HA  46 SER H 4.00
 &rst iat=  689, 701, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  45 THR HB  46 SER H 4.90
 &rst iat=  691, 701, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG H  53 GLN H 3.30
 &rst iat=  792, 816, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG H  54 ILE H 4.70
 &rst iat=  792, 833, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HA  53 GLN H 4.00
 &rst iat=  794, 816, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HA  54 ILE H 4.90
 &rst iat=  794, 833, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HA  55 ARG H 3.90
 &rst iat=  794, 852, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HA  55 ARG HB2 5.60
 &rst iat=  794, 856, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HA  56 GLN H 4.70
 &rst iat=  794, 876, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  52 ARG HB2  53 GLN H 4.90
 &rst iat=  796, 816, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN H  54 ILE H 3.30
 &rst iat=  816, 833, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN H  54 ILE H 5.80
 &rst iat=  816, 833, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN H  55 ARG H 4.70
 &rst iat=  816, 852, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN HA  54 ILE H 4.00
 &rst iat=  818, 833, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN HA  55 ARG H 4.90
 &rst iat=  818, 852, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN HA  56 GLN H 3.90
 &rst iat=  818, 876, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN HA  56 GLN HB2 5.60
 &rst iat=  818, 880, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  53 GLN HB2  54 ILE H 4.90
 &rst iat=  820, 833, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE H  54 ILE HG12 5.10
 &rst iat=  833, 843, r1= 4.60, r2= 5.10,
 r3= 5.10, r4= 5.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE H  55 ARG H 3.30
 &rst iat=  833, 852, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE H  55 ARG H 5.57
 &rst iat=  833, 852, r1= 5.07, r2= 5.57,
 r3= 5.57, r4= 6.07,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE H  56 GLN H 4.70
 &rst iat=  833, 876, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE HA  55 ARG H 4.00
 &rst iat=  835, 852, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE HA  56 GLN H 4.90
 &rst iat=  835, 876, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE HB  55 ARG H 4.90
 &rst iat=  837, 852, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  54 ILE HB  55 ARG HA 4.92
 &rst iat=  837, 854, r1= 4.42, r2= 4.92,
 r3= 4.92, r4= 5.42,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 ARG H  56 GLN H 3.30
 &rst iat=  852, 876, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 ARG H  56 GLN H 5.06
 &rst iat=  852, 876, r1= 4.56, r2= 5.06,
 r3= 5.06, r4= 5.56,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 ARG HA  56 GLN H 4.00
 &rst iat=  854, 876, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  55 ARG HB2  56 GLN H 4.90
 &rst iat=  856, 876, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 ALA H  58 CYX H 4.91
 &rst iat=  893, 903, r1= 4.41, r2= 4.91,
 r3= 4.91, r4= 5.41,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  57 ALA 1HB 2HB 3HB    58 CYX H 4.86 
 &rst iat= -1, 903, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34,
 igr1= 897, 898, 899,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  58 CYX H  59 ALA H 5.80
 &rst iat=  903, 913, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA H  60 GLN H 3.30
 &rst iat=  913, 923, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA HA  60 GLN H 4.00
 &rst iat=  915, 923, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA HA  62 PHE H 3.90
 &rst iat=  915, 954, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA HA  62 PHE HB2 5.60
 &rst iat=  915, 958, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA HA  63 GLU H 4.70
 &rst iat=  915, 974, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA HB2  60 GLN H 4.90
 &rst iat=  918, 923, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  59 ALA 1HB 2HB 3HB    60 GLN H 5.80 
 &rst iat= -1, 923, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 917, 918, 919,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  59 ALA 1HB 2HB 3HB    60 GLN HA 5.38 
 &rst iat= -1, 925, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96,
 igr1= 917, 918, 919,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  60 GLN H  62 PHE H 4.70
 &rst iat=  923, 954, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  62 PHE H 4.90
 &rst iat=  925, 954, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  63 GLU H 3.90
 &rst iat=  925, 974, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  63 GLU HB2 5.60
 &rst iat=  925, 978, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  60 GLN HA  64 ALA H 4.70
 &rst iat=  925, 989, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HA  62 PHE H 4.00
 &rst iat=  950, 954, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HA  63 GLU H 4.90
 &rst iat=  950, 974, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HA  64 ALA H 3.90
 &rst iat=  950, 989, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HA  64 ALA HB2 5.60
 &rst iat=  950, 994, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HA  65 PHE H 4.70
 &rst iat=  950, 999, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  61 PRO HB2  62 PHE H 4.90
 &rst iat=  947, 954, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE H  63 GLU H 3.30
 &rst iat=  954, 974, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE H  63 GLU H 5.80
 &rst iat=  954, 974, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE H  64 ALA H 4.70
 &rst iat=  954, 989, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  63 GLU H 4.00
 &rst iat=  956, 974, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  64 ALA H 4.90
 &rst iat=  956, 989, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  65 PHE H 3.90
 &rst iat=  956, 999, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  65 PHE HB2 4.60
 &rst iat=  956, 1003, r1= 4.10, r2= 4.60,
 r3= 4.60, r4= 5.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  65 PHE HB2 5.60
 &rst iat=  956, 1003, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HA  66 GLU H 4.70
 &rst iat=  956, 1019, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HB2  63 GLU H 4.90
 &rst iat=  958, 974, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  62 PHE HB2  63 GLU H 5.23
 &rst iat=  958, 974, r1= 4.73, r2= 5.23,
 r3= 5.23, r4= 5.73,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU H  64 ALA H 3.30
 &rst iat=  974, 989, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU H  64 ALA H 5.25
 &rst iat=  974, 989, r1= 4.75, r2= 5.25,
 r3= 5.25, r4= 5.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU H  65 PHE H 4.70
 &rst iat=  974, 999, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HA  64 ALA H 4.00
 &rst iat=  976, 989, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HA  65 PHE H 4.90
 &rst iat=  976, 999, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HA  66 GLU H 3.90
 &rst iat=  976, 1019, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HA  66 GLU HB2 5.60
 &rst iat=  976, 1023, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HA  67 GLU H 4.70
 &rst iat=  976, 1034, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HB2  64 ALA H 4.90
 &rst iat=  978, 989, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HB2  64 ALA H 4.97
 &rst iat=  978, 989, r1= 4.47, r2= 4.97,
 r3= 4.97, r4= 5.47,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  63 GLU HB3  64 ALA HA 5.55
 &rst iat=  979, 991, r1= 5.05, r2= 5.55,
 r3= 5.55, r4= 6.05,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA H  65 PHE H 3.30
 &rst iat=  989, 999, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA H  65 PHE H 5.54
 &rst iat=  989, 999, r1= 5.04, r2= 5.54,
 r3= 5.54, r4= 6.04,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA H  66 GLU H 4.70
 &rst iat=  989, 1019, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  65 PHE H 4.00
 &rst iat=  991, 999, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  66 GLU H 4.90
 &rst iat=  991, 1019, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  67 GLU H 3.90
 &rst iat=  991, 1034, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  67 GLU HB2 5.60
 &rst iat=  991, 1038, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HA  68 CYX H 4.70
 &rst iat=  991, 1049, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA HB2  65 PHE H 4.90
 &rst iat=  994, 999, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  64 ALA 1HB 2HB 3HB    65 PHE H 4.42 
 &rst iat= -1, 999, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81,
 igr1= 993, 994, 995,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  65 PHE H  65 PHE HB2 3.67
 &rst iat=  999, 1003, r1= 3.17, r2= 3.67,
 r3= 3.67, r4= 4.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE H  66 GLU H 3.30
 &rst iat=  999, 1019, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE H  66 GLU H 5.80
 &rst iat=  999, 1019, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE H  66 GLU HB2 5.80
 &rst iat=  999, 1023, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE H  67 GLU H 4.70
 &rst iat=  999, 1034, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HA  66 GLU H 4.00
 &rst iat=  1001, 1019, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HA  67 GLU H 4.90
 &rst iat=  1001, 1034, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HA  68 CYX H 3.90
 &rst iat=  1001, 1049, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HA  69 LEU H 4.70
 &rst iat=  1001, 1059, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HB2  66 GLU H 4.90
 &rst iat=  1003, 1019, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HB2  66 GLU H 5.80
 &rst iat=  1003, 1019, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  65 PHE HB3  66 GLU HA 5.26
 &rst iat=  1004, 1021, r1= 4.76, r2= 5.26,
 r3= 5.26, r4= 5.76,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG 2HG 3HG    65 PHE HB3 3.53 
 &rst iat= 1004, -1, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46,
 igr1= 0,  igr2= 1305, 1306,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  66 GLU H  67 GLU H 3.30
 &rst iat=  1019, 1034, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU H  67 GLU H 5.80
 &rst iat=  1019, 1034, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU H  68 CYX H 4.70
 &rst iat=  1019, 1049, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HA  67 GLU H 4.00
 &rst iat=  1021, 1034, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HA  68 CYX H 4.90
 &rst iat=  1021, 1049, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HA  69 LEU H 3.90
 &rst iat=  1021, 1059, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HA  69 LEU HB2 5.60
 &rst iat=  1021, 1063, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HA  70 ARG H 4.70
 &rst iat=  1021, 1078, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HB2  67 GLU H 4.90
 &rst iat=  1023, 1034, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  66 GLU HB2  67 GLU H 5.18
 &rst iat=  1023, 1034, r1= 4.68, r2= 5.18,
 r3= 5.18, r4= 5.68,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG 2HD 3HD    66 GLU HB3 4.83 
 &rst iat= 1024, -1, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92,
 igr1= 0,  igr2= 1308, 1309,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  67 GLU H  67 GLU HG3 5.22
 &rst iat=  1034, 1042, r1= 4.72, r2= 5.22,
 r3= 5.22, r4= 5.72,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  68 CYX H 3.30
 &rst iat=  1034, 1049, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  68 CYX H 4.10
 &rst iat=  1034, 1049, r1= 3.60, r2= 4.10,
 r3= 4.10, r4= 4.60,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU H  69 LEU H 4.70
 &rst iat=  1034, 1059, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  68 CYX H 4.00
 &rst iat=  1036, 1049, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  69 LEU H 4.90
 &rst iat=  1036, 1059, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  70 ARG H 3.90
 &rst iat=  1036, 1078, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HA  70 ARG HB2 5.60
 &rst iat=  1036, 1082, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HB2  68 CYX H 4.90
 &rst iat=  1038, 1049, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HB3  68 CYX H 5.80
 &rst iat=  1039, 1049, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  67 GLU HB3  68 CYX HA 5.80
 &rst iat=  1039, 1051, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 CYX H  69 LEU H 3.30
 &rst iat=  1049, 1059, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 CYX H  69 LEU H 4.65
 &rst iat=  1049, 1059, r1= 4.15, r2= 4.65,
 r3= 4.65, r4= 5.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 CYX H  70 ARG H 4.70
 &rst iat=  1049, 1078, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 CYX HA  69 LEU H 4.00
 &rst iat=  1051, 1059, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  68 CYX HA  70 ARG H 4.90
 &rst iat=  1051, 1078, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU 1HD1 2HD1 3HD1    69 LEU H 5.66 
 &rst iat= 1059, -1, r1= 6.30, r2= 6.80, r3= 6.80, r4= 7.30,
 igr1= 0,  igr2= 1068, 1069, 1070,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU H  70 ARG H 3.30
 &rst iat=  1059, 1078, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU H  70 ARG H 4.90
 &rst iat=  1059, 1078, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU H  73 GLU HA 4.61
 &rst iat=  1059, 1135, r1= 4.11, r2= 4.61,
 r3= 4.61, r4= 5.11,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU 1HD1 2HD1 3HD1    69 LEU HA 4.41 
 &rst iat= 1061, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 0,  igr2= 1068, 1069, 1070,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU 1HD2 2HD2 3HD2    69 LEU HA 5.61 
 &rst iat= 1061, -1, r1= 6.24, r2= 6.74, r3= 6.74, r4= 7.24,
 igr1= 0,  igr2= 1072, 1073, 1074,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU HA  70 ARG H 4.00
 &rst iat=  1061, 1078, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU HA  70 ARG HB3 5.80
 &rst iat=  1061, 1083, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU HB2  70 ARG H 4.90
 &rst iat=  1063, 1078, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  69 LEU 2HB 3HB    73 GLU HB2 5.13 
 &rst iat= -1, 1137, r1= 5.26, r2= 5.76, r3= 5.76, r4= 6.26,
 igr1= 1063, 1064,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU 2HB 3HB    76 VAL 1HG2 2HG2 3HG2  4.90
 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11,
 igr1= 1063, 1064,   igr2= 1178, 1179, 1180,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU 1HD2 2HD2 3HD2    76 VAL 1HG1 2HG1 3HG1  4.61
 &rst iat= -1, -1, r1= 6.15, r2= 6.65, r3= 6.65, r4= 7.15,
 igr1= 1072, 1073, 1074,   igr2= 1174, 1175, 1176,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  69 LEU 1HD2 2HD2 3HD2    80 ALA 1HB 2HB 3HB  5.21
 &rst iat= -1, -1, r1= 7.01, r2= 7.51, r3= 7.51, r4= 8.01,
 igr1= 1072, 1073, 1074,   igr2= 1219, 1220, 1221,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  70 ARG HA  70 ARG HD2 5.12
 &rst iat=  1080, 1088, r1= 4.62, r2= 5.12,
 r3= 5.12, r4= 5.62,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HB2  71 GLN H 5.07
 &rst iat=  1082, 1102, r1= 4.57, r2= 5.07,
 r3= 5.07, r4= 5.57,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HB3  70 ARG HD2 3.98
 &rst iat=  1083, 1088, r1= 3.48, r2= 3.98,
 r3= 3.98, r4= 4.48,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HD2  71 GLN H 5.73
 &rst iat=  1088, 1102, r1= 5.23, r2= 5.73,
 r3= 5.73, r4= 6.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HD3  71 GLN H 5.80
 &rst iat=  1089, 1102, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HG2  71 GLN H 5.80
 &rst iat=  1085, 1102, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  70 ARG HG3  71 GLN H 5.25
 &rst iat=  1086, 1102, r1= 4.75, r2= 5.25,
 r3= 5.25, r4= 5.75,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 GLN H  71 GLN HG2 4.19
 &rst iat=  1102, 1109, r1= 3.69, r2= 4.19,
 r3= 4.19, r4= 4.69,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 GLN H  71 GLN HG3 5.61
 &rst iat=  1102, 1110, r1= 5.11, r2= 5.61,
 r3= 5.61, r4= 6.11,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 GLN H  72 ASN H 5.21
 &rst iat=  1102, 1119, r1= 4.71, r2= 5.21,
 r3= 5.21, r4= 5.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  71 GLN HB3  72 ASN H 5.80
 &rst iat=  1107, 1119, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 ASN HA  75 ALA H 5.80
 &rst iat=  1121, 1158, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 ALA 1HB 2HB 3HB    72 ASN HA 5.80 
 &rst iat= 1121, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1162, 1163, 1164,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    72 ASN HB2 5.80 
 &rst iat= 1123, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1152, 1153, 1154,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 ASN HB2  75 ALA H 5.44
 &rst iat=  1123, 1158, r1= 4.94, r2= 5.44,
 r3= 5.44, r4= 5.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 ALA 1HB 2HB 3HB    72 ASN HB2 4.87 
 &rst iat= 1123, -1, r1= 5.35, r2= 5.85, r3= 5.85, r4= 6.35,
 igr1= 0,  igr2= 1162, 1163, 1164,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 ASN HB2  76 VAL HA 5.80
 &rst iat=  1123, 1170, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  72 ASN HB3  75 ALA H 5.53
 &rst iat=  1124, 1158, r1= 5.03, r2= 5.53,
 r3= 5.53, r4= 6.03,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 ALA 1HB 2HB 3HB    72 ASN HB3 5.80 
 &rst iat= 1124, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1162, 1163, 1164,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  72 ASN HB3  76 VAL HA 5.80
 &rst iat=  1124, 1170, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 GLU HA  75 ALA H 5.80
 &rst iat=  1135, 1158, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  73 GLU HG2  74 ALA H 5.80
 &rst iat=  1140, 1148, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    73 GLU HG2 5.80 
 &rst iat= 1140, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1152, 1153, 1154,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    73 GLU HG3 5.80 
 &rst iat= 1141, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1152, 1153, 1154,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    75 ALA H 4.18 
 &rst iat= -1, 1158, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52,
 igr1= 1152, 1153, 1154,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    76 VAL H 5.80 
 &rst iat= -1, 1168, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 1152, 1153, 1154,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  74 ALA 1HB 2HB 3HB    76 VAL 1HG2 2HG2 3HG2  4.89
 &rst iat= -1, -1, r1= 6.55, r2= 7.05, r3= 7.05, r4= 7.55,
 igr1= 1152, 1153, 1154,   igr2= 1178, 1179, 1180,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 ALA H  76 VAL HA 5.65
 &rst iat=  1158, 1170, r1= 5.15, r2= 5.65,
 r3= 5.65, r4= 6.15,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  75 ALA H  76 VAL HB 5.80
 &rst iat=  1158, 1172, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  76 VAL 1HG1 2HG1 3HG1    75 ALA H 5.80 
 &rst iat= 1158, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1174, 1175, 1176,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  75 ALA 1HB 2HB 3HB    76 VAL 1HG2 2HG2 3HG2  5.11
 &rst iat= -1, -1, r1= 6.87, r2= 7.37, r3= 7.37, r4= 7.87,
 igr1= 1162, 1163, 1164,   igr2= 1178, 1179, 1180,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 VAL 1HG1 2HG1 3HG1    76 VAL H 4.34 
 &rst iat= 1168, -1, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71,
 igr1= 0,  igr2= 1174, 1175, 1176,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 VAL 1HG2 2HG2 3HG2    76 VAL H 4.41 
 &rst iat= 1168, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80,
 igr1= 0,  igr2= 1178, 1179, 1180,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  76 VAL 1HG1 2HG1 3HG1    80 ALA 1HB 2HB 3HB  4.21
 &rst iat= -1, -1, r1= 5.57, r2= 6.07, r3= 6.07, r4= 6.57,
 igr1= 1174, 1175, 1176,   igr2= 1219, 1220, 1221,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  80 ALA 1HB 2HB 3HB    81 GLU 2HG 3HG  4.58
 &rst iat= -1, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67,
 igr1= 1219, 1220, 1221,   igr2= 1232, 1233,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  81 GLU H  82 HID H 3.30
 &rst iat=  1225, 1240, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU H  83 MET H 4.70
 &rst iat=  1225, 1257, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HA  82 HID H 4.00
 &rst iat=  1227, 1240, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HA  83 MET H 4.90
 &rst iat=  1227, 1257, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HA  84 ARG H 3.90
 &rst iat=  1227, 1274, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HA  84 ARG HB2 5.60
 &rst iat=  1227, 1278, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HA  85 ARG H 4.70
 &rst iat=  1227, 1298, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  81 GLU HB2  82 HID H 4.90
 &rst iat=  1229, 1240, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID H  83 MET H 3.30
 &rst iat=  1240, 1257, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID H  84 ARG H 4.70
 &rst iat=  1240, 1274, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HA  83 MET H 4.00
 &rst iat=  1242, 1257, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HA  84 ARG H 4.90
 &rst iat=  1242, 1274, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HA  85 ARG H 3.90
 &rst iat=  1242, 1298, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HA  85 ARG HB2 5.60
 &rst iat=  1242, 1302, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HA  86 PHE H 4.70
 &rst iat=  1242, 1322, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  82 HID HB2  83 MET H 4.90
 &rst iat=  1244, 1257, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET H  84 ARG H 3.30
 &rst iat=  1257, 1274, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET H  84 ARG H 5.80
 &rst iat=  1257, 1274, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET H  85 ARG H 4.70
 &rst iat=  1257, 1298, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HA  84 ARG H 4.00
 &rst iat=  1259, 1274, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HA  85 ARG H 4.90
 &rst iat=  1259, 1298, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HA  86 PHE H 3.90
 &rst iat=  1259, 1322, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HA  86 PHE HB2 5.60
 &rst iat=  1259, 1326, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HA  87 LEU H 4.70
 &rst iat=  1259, 1342, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  83 MET HB2  84 ARG H 4.90
 &rst iat=  1261, 1274, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  84 ARG HG2 5.80
 &rst iat=  1274, 1281, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  84 ARG HG3 5.80
 &rst iat=  1274, 1282, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  85 ARG H 3.30
 &rst iat=  1274, 1298, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  85 ARG H 5.75
 &rst iat=  1274, 1298, r1= 5.25, r2= 5.75,
 r3= 5.75, r4= 6.25,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  85 ARG HA 5.80
 &rst iat=  1274, 1300, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG H  86 PHE H 4.70
 &rst iat=  1274, 1322, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG 2HD 3HD    84 ARG HA 5.80 
 &rst iat= 1276, -1, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 0,  igr2= 1284, 1285,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  84 ARG HA  85 ARG H 4.00
 &rst iat=  1276, 1298, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HA  86 PHE H 4.90
 &rst iat=  1276, 1322, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HA  87 LEU H 3.90
 &rst iat=  1276, 1342, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HA  87 LEU HB2 5.60
 &rst iat=  1276, 1346, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HA  87 LEU HB3 5.67
 &rst iat=  1276, 1347, r1= 5.17, r2= 5.67,
 r3= 5.67, r4= 6.17,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU 1HD1 2HD1 3HD1    84 ARG HA 4.83 
 &rst iat= 1276, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30,
 igr1= 0,  igr2= 1351, 1352, 1353,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  84 ARG HA  88 GLN H 4.70
 &rst iat=  1276, 1361, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HA  88 GLN HG2 5.80
 &rst iat=  1276, 1368, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  84 ARG HB2  85 ARG H 4.90
 &rst iat=  1278, 1298, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG 2HD 3HD    85 ARG H 5.80 
 &rst iat= 1298, -1, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01,
 igr1= 0,  igr2= 1308, 1309,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  85 ARG H  86 PHE H 3.30
 &rst iat=  1298, 1322, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG H  86 PHE H 4.73
 &rst iat=  1298, 1322, r1= 4.23, r2= 4.73,
 r3= 4.73, r4= 5.23,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG H  87 LEU H 4.70
 &rst iat=  1298, 1342, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HA  86 PHE H 4.00
 &rst iat=  1300, 1322, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HA  87 LEU H 4.90
 &rst iat=  1300, 1342, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HA  88 GLN H 3.90
 &rst iat=  1300, 1361, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HA  88 GLN HB2 5.60
 &rst iat=  1300, 1365, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HA  89 CYX H 4.70
 &rst iat=  1300, 1378, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG HB2  86 PHE H 4.90
 &rst iat=  1302, 1322, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  85 ARG 2HB 3HB    85 ARG 2HD 3HD  4.10
 &rst iat= -1, -1, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67,
 igr1= 1302, 1303,   igr2= 1308, 1309,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  85 ARG 2HB 3HB    86 PHE HA 4.25 
 &rst iat= -1, 1324, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27,
 igr1= 1302, 1303,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  86 PHE H  87 LEU H 3.30
 &rst iat=  1322, 1342, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE H  87 LEU H 5.44
 &rst iat=  1322, 1342, r1= 4.94, r2= 5.44,
 r3= 5.44, r4= 5.94,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE H  88 GLN H 4.70
 &rst iat=  1322, 1361, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HA  87 LEU H 4.00
 &rst iat=  1324, 1342, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HA  88 GLN H 4.90
 &rst iat=  1324, 1361, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HA  89 CYX H 3.90
 &rst iat=  1324, 1378, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HA  90 ALA H 4.70
 &rst iat=  1324, 1388, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HB2  87 LEU H 4.90
 &rst iat=  1326, 1342, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  86 PHE HB3  87 LEU HA 5.80
 &rst iat=  1327, 1344, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU H  88 GLN H 3.30
 &rst iat=  1342, 1361, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU H  88 GLN H 4.74
 &rst iat=  1342, 1361, r1= 4.24, r2= 4.74,
 r3= 4.74, r4= 5.24,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU H  89 CYX H 4.70
 &rst iat=  1342, 1378, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU 1HD1 2HD1 3HD1    87 LEU HA 5.80 
 &rst iat= 1344, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1351, 1352, 1353,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  87 LEU HA  88 GLN H 4.00
 &rst iat=  1344, 1361, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HA  89 CYX H 4.90
 &rst iat=  1344, 1378, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HA  90 ALA H 3.90
 &rst iat=  1344, 1388, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HA  90 ALA HB2 5.60
 &rst iat=  1344, 1393, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HA  91 GLU H 4.70
 &rst iat=  1344, 1398, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU 2HB 3HB    87 LEU HA 4.77 
 &rst iat= 1344, -1, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85,
 igr1= 0,  igr2= 1402, 1403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  87 LEU HB2  88 GLN H 4.90
 &rst iat=  1346, 1361, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HB3  88 GLN HB2 5.77
 &rst iat=  1347, 1365, r1= 5.27, r2= 5.77,
 r3= 5.77, r4= 6.27,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU HB3  88 GLN HG2 5.11
 &rst iat=  1347, 1368, r1= 4.61, r2= 5.11,
 r3= 5.11, r4= 5.61,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  87 LEU 1HD1 2HD1 3HD1    88 GLN HG2 5.80 
 &rst iat= -1, 1368, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 1351, 1352, 1353,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  87 LEU 1HD1 2HD1 3HD1    91 GLU 2HB 3HB  5.80
 &rst iat= -1, -1, r1= 7.32, r2= 7.82, r3= 7.82, r4= 8.32,
 igr1= 1351, 1352, 1353,   igr2= 1402, 1403,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  88 GLN H  89 CYX H 3.30
 &rst iat=  1361, 1378, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN H  89 CYX H 5.36
 &rst iat=  1361, 1378, r1= 4.86, r2= 5.36,
 r3= 5.36, r4= 5.86,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN H  90 ALA H 4.70
 &rst iat=  1361, 1388, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  89 CYX H 4.00
 &rst iat=  1363, 1378, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  90 ALA H 4.90
 &rst iat=  1363, 1388, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  91 GLU H 3.90
 &rst iat=  1363, 1398, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  91 GLU H 5.80
 &rst iat=  1363, 1398, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  91 GLU HB2 5.60
 &rst iat=  1363, 1402, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  92 GLN H 4.70
 &rst iat=  1363, 1413, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HA  92 GLN H 5.49
 &rst iat=  1363, 1413, r1= 4.99, r2= 5.49,
 r3= 5.49, r4= 5.99,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  88 GLN HB2  89 CYX H 4.90
 &rst iat=  1365, 1378, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX H  90 ALA H 3.30
 &rst iat=  1378, 1388, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX H  90 ALA H 5.50
 &rst iat=  1378, 1388, r1= 5.00, r2= 5.50,
 r3= 5.50, r4= 6.00,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX H  91 GLU H 4.70
 &rst iat=  1378, 1398, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX HA  90 ALA H 4.00
 &rst iat=  1380, 1388, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX HA  91 GLU H 4.90
 &rst iat=  1380, 1398, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX HA  92 GLN H 3.90
 &rst iat=  1380, 1413, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX HA  92 GLN HB2 5.60
 &rst iat=  1380, 1417, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  89 CYX HA  93 VAL H 4.70
 &rst iat=  1380, 1430, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA H  91 GLU H 3.30
 &rst iat=  1388, 1398, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA H  92 GLN H 4.70
 &rst iat=  1388, 1413, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA HA  91 GLU H 4.00
 &rst iat=  1390, 1398, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA HA  92 GLN H 4.90
 &rst iat=  1390, 1413, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA HA  93 VAL H 3.90
 &rst iat=  1390, 1430, r1= 3.40, r2= 3.90,
 r3= 3.90, r4= 4.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA HA  93 VAL HB 5.60
 &rst iat=  1390, 1434, r1= 5.10, r2= 5.60,
 r3= 5.60, r4= 6.10,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  90 ALA HB2  91 GLU H 4.90
 &rst iat=  1393, 1398, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU H  92 GLN H 3.30
 &rst iat=  1398, 1413, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU H  93 VAL H 4.70
 &rst iat=  1398, 1430, r1= 4.20, r2= 4.70,
 r3= 4.70, r4= 5.20,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU HA  92 GLN H 4.00
 &rst iat=  1400, 1413, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU HA  92 GLN HA 5.47
 &rst iat=  1400, 1415, r1= 4.97, r2= 5.47,
 r3= 5.47, r4= 5.97,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU HA  93 VAL H 4.90
 &rst iat=  1400, 1430, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU HB2  92 GLN H 4.90
 &rst iat=  1402, 1413, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  91 GLU 2HB 3HB    91 GLU 2HG 3HG  2.92
 &rst iat= -1, -1, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18,
 igr1= 1402, 1403,   igr2= 1405, 1406,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  91 GLU 2HB 3HB    92 GLN HA 4.77 
 &rst iat= -1, 1415, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85,
 igr1= 1402, 1403,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  92 GLN H  93 VAL H 3.30
 &rst iat=  1413, 1430, r1= 2.80, r2= 3.30,
 r3= 3.30, r4= 3.80,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  92 GLN HA  92 GLN HG3 3.85
 &rst iat=  1415, 1421, r1= 3.35, r2= 3.85,
 r3= 3.85, r4= 4.35,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  92 GLN HA  93 VAL H 4.00
 &rst iat=  1415, 1430, r1= 3.50, r2= 4.00,
 r3= 4.00, r4= 4.50,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  92 GLN HA  93 VAL HA 5.40
 &rst iat=  1415, 1432, r1= 4.90, r2= 5.40,
 r3= 5.40, r4= 5.90,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  93 VAL 1HG1 2HG1 3HG1    92 GLN HA 5.80 
 &rst iat= 1415, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1436, 1437, 1438,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  92 GLN HB2  93 VAL H 4.90
 &rst iat=  1417, 1430, r1= 4.40, r2= 4.90,
 r3= 4.90, r4= 5.40,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  92 GLN HB3  93 VAL H 5.80
 &rst iat=  1418, 1430, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  93 VAL 1HG1 2HG1 3HG1    92 GLN HB3 5.22 
 &rst iat= 1418, -1, r1= 5.77, r2= 6.27, r3= 6.27, r4= 6.77,
 igr1= 0,  igr2= 1436, 1437, 1438,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  93 VAL 1HG1 2HG1 3HG1    92 GLN HG2 5.45 
 &rst iat= 1420, -1, r1= 6.05, r2= 6.55, r3= 6.55, r4= 7.05,
 igr1= 0,  igr2= 1436, 1437, 1438,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  92 GLN HG3  93 VAL H 5.80
 &rst iat=  1421, 1430, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  92 GLN HG3  93 VAL HA 5.56
 &rst iat=  1421, 1432, r1= 5.06, r2= 5.56,
 r3= 5.56, r4= 6.06,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  93 VAL 1HG1 2HG1 3HG1    92 GLN HG3 5.80 
 &rst iat= 1421, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1436, 1437, 1438,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  93 VAL 1HG1 2HG1 3HG1    93 VAL H 5.80 
 &rst iat= 1430, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1436, 1437, 1438,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  93 VAL 1HG2 2HG2 3HG2    93 VAL H 4.72 
 &rst iat= 1430, -1, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17,
 igr1= 0,  igr2= 1440, 1441, 1442,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  93 VAL H  94 GLN H 5.80
 &rst iat=  1430, 1446, r1= 5.30, r2= 5.80,
 r3= 5.80, r4= 6.30,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  93 VAL 1HG2 2HG2 3HG2    93 VAL HA 4.20 
 &rst iat= 1432, -1, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54,
 igr1= 0,  igr2= 1440, 1441, 1442,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  93 VAL 1HG2 2HG2 3HG2    94 GLN H 4.84 
 &rst iat= -1, 1446, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31,
 igr1= 1440, 1441, 1442,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  100 ALA 1HB 2HB 3HB    101 THR HA 5.59 
 &rst iat= -1, 1552, r1= 6.21, r2= 6.71, r3= 6.71, r4= 7.21,
 igr1= 1544, 1545, 1546,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  100 ALA 1HB 2HB 3HB    101 THR HB 5.66 
 &rst iat= -1, 1554, r1= 6.30, r2= 6.80, r3= 6.80, r4= 7.30,
 igr1= 1544, 1545, 1546,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  100 ALA 1HB 2HB 3HB    101 THR 1HG2 2HG2 3HG2  4.04
 &rst iat= -1, -1, r1= 5.33, r2= 5.83, r3= 5.83, r4= 6.33,
 igr1= 1544, 1545, 1546,   igr2= 1556, 1557, 1558,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  102 VAL 1HG1 2HG1 3HG1    101 THR HA 5.80 
 &rst iat= 1552, -1, r1= 6.47, r2= 6.97, r3= 6.97, r4= 7.47,
 igr1= 0,  igr2= 1570, 1571, 1572,   rk2= 0.00, rk3= 50.000, ir6=1, &end
#
#  101 THR HB  102 VAL H 5.21
 &rst iat=  1554, 1564, r1= 4.71, r2= 5.21,
 r3= 5.21, r4= 5.71,
 rk2= 0.00, rk3= 50.00, ir6=1, &end
#
#  101 THR 1HG2 2HG2 3HG2    102 VAL H 5.41 
 &rst iat= -1, 1564, r1= 6.00, r2= 6.50, r3= 6.50, r4= 7.00,
 igr1= 1556, 1557, 1558,   igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
#

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