!!index array str "CALIX_PARAMS" "CX4" "XH4" !entry.CALIX_PARAMS.parm.angles table str type1 str type2 str type3 dbl kt dbl t0 str desc "C*" "CA" "HJ" 35.000000 2.227914 "" "CA" "CA" "HJ" 35.000000 2.154610 "" "C*" "CA" "FW" 35.000000 2.227914 "" "CA" "CA" "FW" 35.000000 2.154610 "" "C*" "CA" "CA" 63.000000 1.900490 "" "CA" "C*" "CT" 70.000000 2.343280 "" "CA" "C*" "NA" 70.000000 1.833818 "" "C*" "NA" "C*" 70.000000 1.959657 "" "CT" "C*" "NA" 70.000000 2.105043 "" "C*" "NA" "H" 30.000000 2.136808 "" "C*" "CT" "C*" 63.000000 1.919863 "" "CD" "ND" "CE" 0.0 0.0 "" "CE" "CD" "ND" 0.0 3.141594 "" "CJ" "SJ" "OJ" 80.000000 1.863140 "" "CJ" "SJ" "CJ" 62.000000 1.700300 "" "LG" "CG" "LG" 77.000000 1.951628 "" "CX" "OX" "HX" 35.000000 1.893159 "" "MO" "MP" "MO" 150.000000 2.092651 "" "EO" "MP" "MO" 150.000000 1.888971 "" "EO" "MP" "EO" 150.000000 1.790709 "" "EH" "EO" "MP" 150.000000 1.893683 "" "HO" "OS" "P" 150.000000 1.893683 "" !entry.CALIX_PARAMS.parm.atoms table str type dbl mass dbl e dbl r int element int hybrid str desc dbl polar "FW" 19.000000 0.061000 1.750000 -1 0 "" -1.000000 "CA" 12.000000 0.086000 1.908000 6 2 "" -1.000000 "FX" 19.000000 0.061000 1.750000 -1 0 "" -1.000000 "CE" 12.000000 0.782400 2.118600 6 2 "" -1.000000 "CD" 12.000000 0.544000 2.048500 6 2 "" -1.000000 "ND" 12.000000 0.627600 1.795900 -1 0 "" -1.000000 "SJ" 32.060000 0.395000 1.998000 -1 0 "" -1.000000 "OJ" 16.000000 0.280000 1.644400 -1 0 "" -1.000000 "CJ" 15.030000 0.160000 2.138300 6 2 "" -1.000000 "HJ" 1.000000 0.015000 1.459000 -1 0 "" -1.000000 "BU" 79.900000 0.090000 2.592900 -1 0 "" -1.000000 "LO" 35.500000 0.120000 2.480600 -1 0 "" -1.000000 "FU" 19.000000 0.720000 1.532200 -1 0 "" -1.000000 "CG" 14.000000 0.118000 2.132700 6 2 "" -1.000000 "LG" 35.500000 0.300000 1.908200 -1 0 "" -1.000000 "OX" 16.000000 0.170000 1.723000 -1 0 "" -1.000000 "HX" 1.000000 0.0 0.0 -1 0 "" -1.000000 "CX" 15.000000 0.207000 2.118600 -1 0 "" -1.000000 "EO" 16.000000 0.210400 1.721000 -1 0 "" -1.000000 "EH" 1.008000 0.0 0.0 -1 0 "" -1.000000 "MO" 16.000000 0.210000 1.661200 -1 0 "" -1.000000 "MP" 30.970000 0.200000 2.100000 -1 0 "" -1.000000 !entry.CALIX_PARAMS.parm.bonds table str type1 str type2 dbl kb dbl r0 str desc "CA" "HJ" 367.000000 1.080000 "" "CA" "FW" 367.000000 1.354000 "" "C*" "CA" 546.000000 1.364000 "" "CA" "CA" 469.000000 1.403000 "" "C*" "NA" 427.000000 1.379000 "" "CE" "ND" 427.000000 2.620000 "" "CD" "ND" 427.000000 1.160000 "" "CD" "CE" 469.000000 1.460000 "" "OJ" "SJ" 570.000000 1.530000 "" "CJ" "SJ" 227.000000 1.810000 "" "CG" "LG" 367.000000 1.770000 "" "HX" "OX" 553.000000 0.940000 "" "CX" "OX" 320.000000 1.430000 "" "EH" "EO" 553.000000 0.960000 "" "EO" "MP" 230.000000 1.610000 "" "MO" "MP" 525.000000 1.480000 "" !entry.CALIX_PARAMS.parm.torsionOrders array str "0123" "0123" "0123" "0123" "0123" "0123" "0123" !entry.CALIX_PARAMS.parm.torsions table str type1 str type2 str type3 str type4 int type dbl kp int n dbl p0 str desc "?" "C*" "NA" "?" 0 1.500000 2 3.141594 "" "?" "C*" "CA" "?" 0 6.525000 2 3.141594 "" "EH" "EO" "MP" "EO" 0 0.250000 3 0.0 "" "EH" "EO" "MP" "EO" 0 1.200000 2 0.0 "" "EH" "EO" "MP" "MO" 0 0.250000 3 0.0 "" "?" "?" "CA" "FW" 1 1.100000 2 3.141594 "" "?" "?" "CA" "HJ" 1 1.100000 2 3.141594 "" !entry.CX4.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "F12" "FW" 0 1 131072 1 9 -0.167400 "C12" "CA" 0 1 131072 2 6 0.123600 "C11" "C*" 0 1 131072 3 6 -0.047700 "C13" "CA" 0 1 131072 4 6 0.123600 "F13" "FW" 0 1 131072 5 9 -0.167400 "N1" "NA" 0 1 131072 6 7 -0.470100 "C14" "C*" 0 1 131072 7 6 -0.047700 "C45" "CT" 0 1 131072 8 6 0.196100 "H1" "H" 0 1 131072 9 1 0.381000 "C15" "CT" 0 1 131072 10 6 0.196100 "C44" "C*" 0 1 131072 11 6 -0.047700 "C46" "CT" 0 1 131072 12 6 -0.034400 "C47" "CT" 0 1 131072 13 6 -0.034400 "N4" "NA" 0 1 131072 14 7 -0.470100 "C21" "C*" 0 1 131072 15 6 -0.047700 "C43" "CA" 0 1 131072 16 6 0.123600 "C16" "CT" 0 1 131072 17 6 -0.034400 "C17" "CT" 0 1 131072 18 6 -0.034400 "H41" "HC" 0 1 131072 19 1 0.024100 "H42" "HC" 0 1 131072 20 1 0.024100 "H43" "HC" 0 1 131072 21 1 0.024100 "H44" "HC" 0 1 131072 22 1 0.024100 "H45" "HC" 0 1 131072 23 1 0.024100 "H46" "HC" 0 1 131072 24 1 0.024100 "F43" "FW" 0 1 131072 25 9 -0.167400 "N2" "NA" 0 1 131072 26 7 -0.470100 "H4" "H" 0 1 131072 27 1 0.381000 "C22" "CA" 0 1 131072 28 6 0.123600 "C41" "C*" 0 1 131072 29 6 -0.047700 "C42" "CA" 0 1 131072 30 6 0.123600 "H11" "HC" 0 1 131072 31 1 0.024100 "H12" "HC" 0 1 131072 32 1 0.024100 "H13" "HC" 0 1 131072 33 1 0.024100 "H14" "HC" 0 1 131072 34 1 0.024100 "H15" "HC" 0 1 131072 35 1 0.024100 "H16" "HC" 0 1 131072 36 1 0.024100 "F22" "FW" 0 1 131072 37 9 -0.167400 "F42" "FW" 0 1 131072 38 9 -0.167400 "H2" "H" 0 1 131072 39 1 0.381000 "C23" "CA" 0 1 131072 40 6 0.123600 "C24" "C*" 0 1 131072 41 6 -0.047700 "C35" "CT" 0 1 131072 42 6 0.196100 "F23" "FW" 0 1 131072 43 9 -0.167400 "C25" "CT" 0 1 131072 44 6 0.196100 "C34" "C*" 0 1 131072 45 6 -0.047700 "C36" "CT" 0 1 131072 46 6 -0.034400 "C37" "CT" 0 1 131072 47 6 -0.034400 "N3" "NA" 0 1 131072 48 7 -0.470100 "C31" "C*" 0 1 131072 49 6 -0.047700 "C33" "CA" 0 1 131072 50 6 0.123600 "C26" "CT" 0 1 131072 51 6 -0.034400 "C27" "CT" 0 1 131072 52 6 -0.034400 "H31" "HC" 0 1 131072 53 1 0.024100 "H32" "HC" 0 1 131072 54 1 0.024100 "H33" "HC" 0 1 131072 55 1 0.024100 "H34" "HC" 0 1 131072 56 1 0.024100 "H35" "HC" 0 1 131072 57 1 0.024100 "H36" "HC" 0 1 131072 58 1 0.024100 "F33" "FW" 0 1 131072 59 9 -0.167400 "H3" "H" 0 1 131072 60 1 0.381000 "C32" "CA" 0 1 131072 61 6 0.123600 "H21" "HC" 0 1 131072 62 1 0.024100 "H22" "HC" 0 1 131072 63 1 0.024100 "H23" "HC" 0 1 131072 64 1 0.024100 "H24" "HC" 0 1 131072 65 1 0.024100 "H25" "HC" 0 1 131072 66 1 0.024100 "H26" "HC" 0 1 131072 67 1 0.024100 "F32" "FW" 0 1 131072 68 9 -0.167400 !entry.CX4.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "F12" "FW" 0 -1 -0.167400 "C12" "CA" 0 -1 0.123600 "C11" "C*" 0 -1 -0.047700 "C13" "CA" 0 -1 0.123600 "F13" "FW" 0 -1 -0.167400 "N1" "NA" 0 -1 -0.470100 "C14" "C*" 0 -1 -0.047700 "C45" "CT" 0 -1 0.196100 "H1" "H" 0 -1 0.381000 "C15" "CT" 0 -1 0.196100 "C44" "C*" 0 -1 -0.047700 "C46" "CT" 0 -1 -0.034400 "C47" "CT" 0 -1 -0.034400 "N4" "NA" 0 -1 -0.470100 "C21" "C*" 0 -1 -0.047700 "C43" "CA" 0 -1 0.123600 "C16" "CT" 0 -1 -0.034400 "C17" "CT" 0 -1 -0.034400 "H41" "HC" 0 -1 0.024100 "H42" "HC" 0 -1 0.024100 "H43" "HC" 0 -1 0.024100 "H44" "HC" 0 -1 0.024100 "H45" "HC" 0 -1 0.024100 "H46" "HC" 0 -1 0.024100 "F43" "FW" 0 -1 -0.167400 "N2" "NA" 0 -1 -0.470100 "H4" "H" 0 -1 0.381000 "C22" "CA" 0 -1 0.123600 "C41" "C*" 0 -1 -0.047700 "C42" "CA" 0 -1 0.123600 "H11" "HC" 0 -1 0.024100 "H12" "HC" 0 -1 0.024100 "H13" "HC" 0 -1 0.024100 "H14" "HC" 0 -1 0.024100 "H15" "HC" 0 -1 0.024100 "H16" "HC" 0 -1 0.024100 "F22" "FW" 0 -1 -0.167400 "F42" "FW" 0 -1 -0.167400 "H2" "H" 0 -1 0.381000 "C23" "CA" 0 -1 0.123600 "C24" "C*" 0 -1 -0.047700 "C35" "CT" 0 -1 0.196100 "F23" "FW" 0 -1 -0.167400 "C25" "CT" 0 -1 0.196100 "C34" "C*" 0 -1 -0.047700 "C36" "CT" 0 -1 -0.034400 "C37" "CT" 0 -1 -0.034400 "N3" "NA" 0 -1 -0.470100 "C31" "C*" 0 -1 -0.047700 "C33" "CA" 0 -1 0.123600 "C26" "CT" 0 -1 -0.034400 "C27" "CT" 0 -1 -0.034400 "H31" "HC" 0 -1 0.024100 "H32" "HC" 0 -1 0.024100 "H33" "HC" 0 -1 0.024100 "H34" "HC" 0 -1 0.024100 "H35" "HC" 0 -1 0.024100 "H36" "HC" 0 -1 0.024100 "F33" "FW" 0 -1 -0.167400 "H3" "H" 0 -1 0.381000 "C32" "CA" 0 -1 0.123600 "H21" "HC" 0 -1 0.024100 "H22" "HC" 0 -1 0.024100 "H23" "HC" 0 -1 0.024100 "H24" "HC" 0 -1 0.024100 "H25" "HC" 0 -1 0.024100 "H26" "HC" 0 -1 0.024100 "F32" "FW" 0 -1 -0.167400 !entry.CX4.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CX4.unit.childsequence single int 2 !entry.CX4.unit.connect array int 0 0 !entry.CX4.unit.connectivity table int atom1x int atom2x int flags 1 2 17 2 3 17 2 4 17 3 6 17 3 8 17 4 5 17 4 7 17 6 9 17 6 7 17 7 10 17 8 11 17 8 13 17 8 12 17 10 15 17 10 18 17 10 17 17 11 16 17 11 14 17 12 19 17 12 21 17 12 20 17 13 22 17 13 23 17 13 24 17 14 27 17 14 29 17 15 28 17 15 26 17 16 25 17 16 30 17 17 32 17 17 31 17 17 33 17 18 36 17 18 34 17 18 35 17 26 39 17 26 41 17 28 37 17 28 40 17 29 30 17 29 42 17 30 38 17 40 43 17 40 41 17 41 44 17 42 45 17 42 47 17 42 46 17 44 49 17 44 52 17 44 51 17 45 50 17 45 48 17 46 54 17 46 53 17 46 55 17 47 58 17 47 56 17 47 57 17 48 60 17 48 49 17 49 61 17 50 59 17 50 61 17 51 63 17 51 64 17 51 62 17 52 67 17 52 66 17 52 65 17 61 68 17 !entry.CX4.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 1 "R" 1 "A" 2 "R" 1 "A" 3 "R" 1 "A" 4 "R" 1 "A" 5 "R" 1 "A" 6 "R" 1 "A" 7 "R" 1 "A" 8 "R" 1 "A" 9 "R" 1 "A" 10 "R" 1 "A" 11 "R" 1 "A" 12 "R" 1 "A" 13 "R" 1 "A" 14 "R" 1 "A" 15 "R" 1 "A" 16 "R" 1 "A" 17 "R" 1 "A" 18 "R" 1 "A" 19 "R" 1 "A" 20 "R" 1 "A" 21 "R" 1 "A" 22 "R" 1 "A" 23 "R" 1 "A" 24 "R" 1 "A" 25 "R" 1 "A" 26 "R" 1 "A" 27 "R" 1 "A" 28 "R" 1 "A" 29 "R" 1 "A" 30 "R" 1 "A" 31 "R" 1 "A" 32 "R" 1 "A" 33 "R" 1 "A" 34 "R" 1 "A" 35 "R" 1 "A" 36 "R" 1 "A" 37 "R" 1 "A" 38 "R" 1 "A" 39 "R" 1 "A" 40 "R" 1 "A" 41 "R" 1 "A" 42 "R" 1 "A" 43 "R" 1 "A" 44 "R" 1 "A" 45 "R" 1 "A" 46 "R" 1 "A" 47 "R" 1 "A" 48 "R" 1 "A" 49 "R" 1 "A" 50 "R" 1 "A" 51 "R" 1 "A" 52 "R" 1 "A" 53 "R" 1 "A" 54 "R" 1 "A" 55 "R" 1 "A" 56 "R" 1 "A" 57 "R" 1 "A" 58 "R" 1 "A" 59 "R" 1 "A" 60 "R" 1 "A" 61 "R" 1 "A" 62 "R" 1 "A" 63 "R" 1 "A" 64 "R" 1 "A" 65 "R" 1 "A" 66 "R" 1 "A" 67 "R" 1 "A" 68 !entry.CX4.unit.name single str "" !entry.CX4.unit.positions table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 1.366000 1.070000 0.0 2.208000 -1.181000 0.049000 2.121000 -2.419000 0.081000 1.571000 0.522000 0.060000 3.476000 -0.852000 0.082000 3.445000 2.569000 -0.010000 1.969000 0.990000 -0.175000 4.209000 -1.691000 0.159000 4.706000 3.149000 -1.403000 2.163000 3.263000 0.942000 2.964000 2.863000 0.483000 0.548000 3.156000 -2.007000 3.402000 -1.863000 -1.211000 5.322000 3.840000 -2.254000 1.350000 -1.013000 1.097000 5.725000 -3.070000 0.749000 4.369000 3.096000 0.663000 3.853000 2.923000 1.843000 2.832000 4.211000 0.945000 2.795000 2.440000 -0.086000 -0.101000 3.812000 0.489000 0.392000 2.524000 1.388000 0.429000 4.145000 -2.091000 0.030000 -0.831000 -1.851000 5.982000 2.704000 -1.662000 4.126000 -2.924000 -2.065000 5.414000 3.836000 -3.211000 3.387000 4.251000 -3.362000 2.092000 -0.145000 0.775000 5.922000 -1.545000 1.199000 6.482000 -0.909000 2.001000 5.299000 -3.512000 0.222000 3.695000 -2.953000 1.665000 3.940000 -3.589000 0.864000 5.123000 -4.180000 -1.880000 4.927000 4.972000 -4.395000 1.562000 0.073000 -1.559000 5.948000 -2.529000 -3.204000 6.121000 -1.219000 -3.079000 6.478000 4.063000 -4.001000 4.658000 -3.369000 -4.237000 6.394000 -0.276000 -3.961000 7.270000 2.755000 -4.563000 5.185000 4.694000 -3.065000 5.711000 5.051000 -5.145000 4.397000 1.915000 -3.823000 6.000000 0.795000 -4.544000 6.369000 2.145000 -5.772000 5.057000 0.378000 -3.125000 8.388000 -1.064000 -5.107000 7.922000 4.098000 -2.333000 5.891000 5.526000 -2.727000 5.383000 4.852000 -3.562000 6.520000 4.688000 -5.749000 3.745000 5.204000 -5.627000 5.222000 5.879000 -4.792000 4.086000 2.586000 -6.851000 4.359000 1.945000 -2.908000 6.037000 0.948000 -5.767000 5.782000 0.874000 -2.383000 7.970000 0.979000 -3.663000 8.872000 -0.292000 -2.743000 8.945000 -1.482000 -5.604000 7.208000 -1.731000 -4.714000 8.473000 -0.461000 -5.634000 8.402000 0.123000 -6.843000 5.871000 !entry.CX4.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.CX4.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CL" 1 69 1 "?" 0 !entry.CX4.unit.residuesPdbSequenceNumber array int 1 !entry.CX4.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.CX4.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 !entry.XH4.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "H91" "HJ" 0 1 131073 1 1 0.144000 "C12" "CA" 0 1 131073 2 6 -0.226400 "C11" "C*" 0 1 131073 3 6 -0.049600 "C13" "CA" 0 1 131073 4 6 -0.226400 "H92" "HJ" 0 1 131073 5 1 0.144000 "N1" "NA" 0 1 131073 6 7 -0.184200 "C14" "C*" 0 1 131073 7 6 -0.049600 "C45" "CT" 0 1 131073 8 6 0.109800 "H1" "H" 0 1 131073 9 1 0.269000 "C15" "CT" 0 1 131073 10 6 0.109800 "C44" "C*" 0 1 131073 11 6 -0.049600 "C46" "CT" 0 1 131073 12 6 -0.030800 "C47" "CT" 0 1 131073 13 6 -0.030800 "N4" "NA" 0 1 131073 14 7 -0.184200 "C21" "C*" 0 1 131073 15 6 -0.049600 "C43" "CA" 0 1 131073 16 6 -0.226400 "C16" "CT" 0 1 131073 17 6 -0.030800 "C17" "CT" 0 1 131073 18 6 -0.030800 "H41" "HC" 0 1 131073 19 1 0.021800 "H42" "HC" 0 1 131073 20 1 0.021800 "H43" "HC" 0 1 131073 21 1 0.021800 "H44" "HC" 0 1 131073 22 1 0.021800 "H45" "HC" 0 1 131073 23 1 0.021800 "H46" "HC" 0 1 131073 24 1 0.021800 "H98" "HJ" 0 1 131073 25 1 0.144000 "N2" "NA" 0 1 131073 26 7 -0.184200 "H4" "H" 0 1 131073 27 1 0.269000 "C22" "CA" 0 1 131073 28 6 -0.226400 "C41" "C*" 0 1 131073 29 6 -0.049600 "C42" "CA" 0 1 131073 30 6 -0.226400 "H11" "HC" 0 1 131073 31 1 0.021800 "H12" "HC" 0 1 131073 32 1 0.021800 "H13" "HC" 0 1 131073 33 1 0.021800 "H14" "HC" 0 1 131073 34 1 0.021800 "H15" "HC" 0 1 131073 35 1 0.021800 "H16" "HC" 0 1 131073 36 1 0.021800 "H93" "HJ" 0 1 131073 37 1 0.144000 "H97" "HJ" 0 1 131073 38 1 0.144000 "H2" "H" 0 1 131073 39 1 0.269000 "C23" "CA" 0 1 131073 40 6 -0.226400 "C24" "C*" 0 1 131073 41 6 -0.049600 "C35" "CT" 0 1 131073 42 6 0.109800 "H94" "HJ" 0 1 131073 43 1 0.144000 "C25" "CT" 0 1 131073 44 6 0.109800 "C34" "C*" 0 1 131073 45 6 -0.049600 "C36" "CT" 0 1 131073 46 6 -0.030800 "C37" "CT" 0 1 131073 47 6 -0.030800 "N3" "NA" 0 1 131073 48 7 -0.184200 "C31" "C*" 0 1 131073 49 6 -0.049600 "C33" "CA" 0 1 131073 50 6 -0.226400 "C26" "CT" 0 1 131073 51 6 -0.030800 "C27" "CT" 0 1 131073 52 6 -0.030800 "H31" "HC" 0 1 131073 53 1 0.021800 "H32" "HC" 0 1 131073 54 1 0.021800 "H33" "HC" 0 1 131073 55 1 0.021800 "H34" "HC" 0 1 131073 56 1 0.021800 "H35" "HC" 0 1 131073 57 1 0.021800 "H36" "HC" 0 1 131073 58 1 0.021800 "H96" "HJ" 0 1 131073 59 1 0.144000 "H3" "H" 0 1 131073 60 1 0.269000 "C32" "CA" 0 1 131073 61 6 -0.226400 "H21" "HC" 0 1 131073 62 1 0.021800 "H22" "HC" 0 1 131073 63 1 0.021800 "H23" "HC" 0 1 131073 64 1 0.021800 "H24" "HC" 0 1 131073 65 1 0.021800 "H25" "HC" 0 1 131073 66 1 0.021800 "H26" "HC" 0 1 131073 67 1 0.021800 "H95" "HJ" 0 1 131073 68 1 0.144000 !entry.XH4.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "F12" "FW" 0 -1 0.144000 "C12" "CA" 0 -1 -0.226400 "C11" "C*" 0 -1 -0.049600 "C13" "CA" 0 -1 -0.226400 "F13" "FW" 0 -1 0.144000 "N1" "NA" 0 -1 -0.184200 "C14" "C*" 0 -1 -0.049600 "C45" "CT" 0 -1 0.109800 "H1" "H" 0 -1 0.269000 "C15" "CT" 0 -1 0.109800 "C44" "C*" 0 -1 -0.049600 "C46" "CT" 0 -1 -0.030800 "C47" "CT" 0 -1 -0.030800 "N4" "NA" 0 -1 -0.184200 "C21" "C*" 0 -1 -0.049600 "C43" "CA" 0 -1 -0.226400 "C16" "CT" 0 -1 -0.030800 "C17" "CT" 0 -1 -0.030800 "H41" "HC" 0 -1 0.021800 "H42" "HC" 0 -1 0.021800 "H43" "HC" 0 -1 0.021800 "H44" "HC" 0 -1 0.021800 "H45" "HC" 0 -1 0.021800 "H46" "HC" 0 -1 0.021800 "F43" "FW" 0 -1 0.144000 "N2" "NA" 0 -1 -0.184200 "H4" "H" 0 -1 0.269000 "C22" "CA" 0 -1 -0.226400 "C41" "C*" 0 -1 -0.049600 "C42" "CA" 0 -1 -0.226400 "H11" "HC" 0 -1 0.021800 "H12" "HC" 0 -1 0.021800 "H13" "HC" 0 -1 0.021800 "H14" "HC" 0 -1 0.021800 "H15" "HC" 0 -1 0.021800 "H16" "HC" 0 -1 0.021800 "F22" "FW" 0 -1 0.144000 "F42" "FW" 0 -1 0.144000 "H2" "H" 0 -1 0.269000 "C23" "CA" 0 -1 -0.226400 "C24" "C*" 0 -1 -0.049600 "C35" "CT" 0 -1 0.109800 "F23" "FW" 0 -1 0.144000 "C25" "CT" 0 -1 0.109800 "C34" "C*" 0 -1 -0.049600 "C36" "CT" 0 -1 -0.030800 "C37" "CT" 0 -1 -0.030800 "N3" "NA" 0 -1 -0.184200 "C31" "C*" 0 -1 -0.049600 "C33" "CA" 0 -1 -0.226400 "C26" "CT" 0 -1 -0.030800 "C27" "CT" 0 -1 -0.030800 "H31" "HC" 0 -1 0.021800 "H32" "HC" 0 -1 0.021800 "H33" "HC" 0 -1 0.021800 "H34" "HC" 0 -1 0.021800 "H35" "HC" 0 -1 0.021800 "H36" "HC" 0 -1 0.021800 "F33" "FW" 0 -1 0.144000 "H3" "H" 0 -1 0.269000 "C32" "CA" 0 -1 -0.226400 "H21" "HC" 0 -1 0.021800 "H22" "HC" 0 -1 0.021800 "H23" "HC" 0 -1 0.021800 "H24" "HC" 0 -1 0.021800 "H25" "HC" 0 -1 0.021800 "H26" "HC" 0 -1 0.021800 "F32" "FW" 0 -1 0.144000 !entry.XH4.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XH4.unit.childsequence single int 2 !entry.XH4.unit.connect array int 0 0 !entry.XH4.unit.connectivity table int atom1x int atom2x int flags 61 68 17 52 67 17 52 66 17 52 65 17 51 63 17 51 64 17 51 62 17 50 59 17 50 61 17 49 61 17 48 60 17 48 49 17 47 58 17 47 56 17 47 57 17 46 54 17 46 53 17 46 55 17 45 50 17 45 48 17 44 49 17 44 52 17 44 51 17 42 45 17 42 47 17 42 46 17 41 44 17 40 43 17 40 41 17 30 38 17 29 30 17 29 42 17 28 37 17 28 40 17 26 39 17 26 41 17 18 36 17 18 34 17 18 35 17 17 32 17 17 31 17 17 33 17 16 25 17 16 30 17 15 28 17 15 26 17 14 27 17 14 29 17 13 22 17 13 23 17 13 24 17 12 19 17 12 21 17 12 20 17 11 16 17 11 14 17 10 15 17 10 18 17 10 17 17 8 11 17 8 13 17 8 12 17 7 10 17 6 9 17 6 7 17 4 5 17 4 7 17 3 6 17 3 8 17 2 3 17 2 4 17 1 2 17 !entry.XH4.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 68 "R" 1 "A" 67 "R" 1 "A" 66 "R" 1 "A" 65 "R" 1 "A" 64 "R" 1 "A" 63 "R" 1 "A" 62 "R" 1 "A" 61 "R" 1 "A" 60 "R" 1 "A" 59 "R" 1 "A" 58 "R" 1 "A" 57 "R" 1 "A" 56 "R" 1 "A" 55 "R" 1 "A" 54 "R" 1 "A" 53 "R" 1 "A" 52 "R" 1 "A" 51 "R" 1 "A" 50 "R" 1 "A" 49 "R" 1 "A" 48 "R" 1 "A" 47 "R" 1 "A" 46 "R" 1 "A" 45 "R" 1 "A" 44 "R" 1 "A" 43 "R" 1 "A" 42 "R" 1 "A" 41 "R" 1 "A" 40 "R" 1 "A" 39 "R" 1 "A" 38 "R" 1 "A" 37 "R" 1 "A" 36 "R" 1 "A" 35 "R" 1 "A" 34 "R" 1 "A" 33 "R" 1 "A" 32 "R" 1 "A" 31 "R" 1 "A" 30 "R" 1 "A" 29 "R" 1 "A" 28 "R" 1 "A" 27 "R" 1 "A" 26 "R" 1 "A" 25 "R" 1 "A" 24 "R" 1 "A" 23 "R" 1 "A" 22 "R" 1 "A" 21 "R" 1 "A" 20 "R" 1 "A" 19 "R" 1 "A" 18 "R" 1 "A" 17 "R" 1 "A" 16 "R" 1 "A" 15 "R" 1 "A" 14 "R" 1 "A" 13 "R" 1 "A" 12 "R" 1 "A" 11 "R" 1 "A" 10 "R" 1 "A" 9 "R" 1 "A" 8 "R" 1 "A" 7 "R" 1 "A" 6 "R" 1 "A" 5 "R" 1 "A" 4 "R" 1 "A" 3 "R" 1 "A" 2 "R" 1 "A" 1 !entry.XH4.unit.name single str "" !entry.XH4.unit.positions table dbl x dbl y dbl z 0.0 0.0 0.280000 0.0 0.0 1.366000 1.070000 0.0 2.208000 -1.181000 0.049000 2.121000 -2.180000 0.070000 1.680000 0.522000 0.060000 3.476000 -0.852000 0.082000 3.445000 2.569000 -0.010000 1.969000 0.990000 -0.175000 4.209000 -1.691000 0.159000 4.706000 3.149000 -1.403000 2.163000 3.263000 0.942000 2.964000 2.863000 0.483000 0.548000 3.156000 -2.007000 3.402000 -1.863000 -1.211000 5.322000 3.840000 -2.254000 1.350000 -1.013000 1.097000 5.725000 -3.070000 0.749000 4.369000 3.096000 0.663000 3.853000 2.923000 1.843000 2.832000 4.211000 0.945000 2.795000 2.440000 -0.086000 -0.101000 3.812000 0.489000 0.392000 2.524000 1.388000 0.429000 4.080000 -2.120000 0.300000 -0.831000 -1.851000 5.982000 2.704000 -1.662000 4.126000 -2.924000 -2.065000 5.414000 3.836000 -3.211000 3.387000 4.251000 -3.362000 2.092000 -0.145000 0.775000 5.922000 -1.545000 1.199000 6.482000 -0.909000 2.001000 5.299000 -3.512000 0.222000 3.695000 -2.953000 1.665000 3.940000 -3.589000 0.864000 5.123000 -3.930000 -1.920000 5.020000 4.830000 -4.190000 1.670000 0.073000 -1.559000 5.948000 -2.529000 -3.204000 6.121000 -1.219000 -3.079000 6.478000 4.063000 -4.001000 4.658000 -3.200000 -4.030000 6.340000 -0.276000 -3.961000 7.270000 2.755000 -4.563000 5.185000 4.694000 -3.065000 5.711000 5.051000 -5.145000 4.397000 1.915000 -3.823000 6.000000 0.795000 -4.544000 6.369000 2.145000 -5.772000 5.057000 0.378000 -3.125000 8.388000 -1.064000 -5.107000 7.922000 4.098000 -2.333000 5.891000 5.526000 -2.727000 5.383000 4.852000 -3.562000 6.520000 4.688000 -5.749000 3.745000 5.204000 -5.627000 5.222000 5.879000 -4.792000 4.086000 2.500000 -6.640000 4.500000 1.945000 -2.908000 6.037000 0.948000 -5.767000 5.782000 0.874000 -2.383000 7.970000 0.979000 -3.663000 8.872000 -0.292000 -2.743000 8.945000 -1.482000 -5.604000 7.208000 -1.731000 -4.714000 8.473000 -0.461000 -5.634000 8.402000 0.290000 -6.630000 5.850000 !entry.XH4.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.XH4.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "CL" 1 69 1 "?" 0 !entry.XH4.unit.residuesPdbSequenceNumber array int 1 !entry.XH4.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.XH4.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0