!!index array str "MOL" !entry.MOL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "C1" "ca" 0 1 131072 1 6 -0.074640 "C2" "ca" 0 1 131072 2 6 -0.200873 "C3" "ca" 0 1 131072 3 6 -0.156443 "C4" "ca" 0 1 131072 4 6 -0.323829 "C5" "ca" 0 1 131072 5 6 0.527777 "N1" "nb" 0 1 131072 6 7 -0.624790 "C6" "cp" 0 1 131072 7 6 0.525114 "C7" "cq" 0 1 131072 8 6 -0.332402 "C8" "ca" 0 1 131072 9 6 -0.024909 "C9" "ca" 0 1 131072 10 6 -0.074776 "C10" "cq" 0 1 131072 11 6 0.145539 "C11" "ca" 0 1 131072 12 6 -0.285283 "C12" "ca" 0 1 131072 13 6 -0.124328 "C13" "ca" 0 1 131072 14 6 -0.124328 "C14" "ca" 0 1 131072 15 6 -0.285283 "C15" "ca" 0 1 131072 16 6 0.220655 "C16" "c3" 0 1 131072 17 6 -0.387194 "N2" "n4" 0 1 131072 18 7 -0.089491 "C17" "c3" 0 1 131072 19 6 -0.039466 "C18" "c3" 0 1 131072 20 6 -0.039466 "C19" "c3" 0 1 131072 21 6 -0.021063 "C20" "c3" 0 1 131072 22 6 0.122799 "C21" "c3" 0 1 131072 23 6 -0.021063 "N3" "n" 0 1 131072 24 7 -0.175564 "C22" "c" 0 1 131072 25 6 0.696515 "C23" "ca" 0 1 131072 26 6 0.320436 "N4" "n" 0 1 131072 27 7 -0.659245 "C24" "ca" 0 1 131072 28 6 -0.005574 "C25" "ca" 0 1 131072 29 6 -0.205376 "C26" "ca" 0 1 131072 30 6 -0.163723 "C27" "ca" 0 1 131072 31 6 -0.139689 "C28" "ca" 0 1 131072 32 6 -0.285157 "O1" "o" 0 1 131072 33 8 -0.616934 "C29" "cp" 0 1 131072 34 6 -0.029381 "C30" "ca" 0 1 131072 35 6 -0.138841 "C31" "ca" 0 1 131072 36 6 -0.138841 "C32" "ca" 0 1 131072 37 6 -0.141987 "C33" "ca" 0 1 131072 38 6 -0.137933 "C34" "ca" 0 1 131072 39 6 -0.141987 "H1" "ha" 0 1 131072 40 1 0.158629 "H2" "ha" 0 1 131072 41 1 0.155843 "H3" "ha" 0 1 131072 42 1 0.181098 "H4" "ha" 0 1 131072 43 1 0.143299 "H5" "ha" 0 1 131072 44 1 0.149675 "H6" "ha" 0 1 131072 45 1 0.174080 "H7" "ha" 0 1 131072 46 1 0.162326 "H8" "ha" 0 1 131072 47 1 0.162326 "H9" "ha" 0 1 131072 48 1 0.174080 "H10" "hx" 0 1 131072 49 1 0.205904 "H11" "hx" 0 1 131072 50 1 0.205904 "H12" "hn" 0 1 131072 51 1 0.334199 "H13" "hx" 0 1 131072 52 1 0.092498 "H14" "hx" 0 1 131072 53 1 0.092498 "H15" "hx" 0 1 131072 54 1 0.092498 "H16" "hx" 0 1 131072 55 1 0.092498 "H17" "hc" 0 1 131072 56 1 0.048466 "H18" "hc" 0 1 131072 57 1 0.048466 "H19" "h1" 0 1 131072 58 1 0.057511 "H20" "hc" 0 1 131072 59 1 0.048466 "H21" "hc" 0 1 131072 60 1 0.048466 "H22" "hn" 0 1 131072 61 1 0.426896 "H23" "ha" 0 1 131072 62 1 0.164375 "H24" "ha" 0 1 131072 63 1 0.163386 "H25" "ha" 0 1 131072 64 1 0.166526 "H26" "ha" 0 1 131072 65 1 0.199198 "H27" "ha" 0 1 131072 66 1 0.133678 "H28" "ha" 0 1 131072 67 1 0.133678 "H29" "ha" 0 1 131072 68 1 0.145165 "H30" "ha" 0 1 131072 69 1 0.144225 "H31" "ha" 0 1 131072 70 1 0.145165 !entry.MOL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "C1" "ca" 0 -1 0.0 "C2" "ca" 0 -1 0.0 "C3" "ca" 0 -1 0.0 "C4" "ca" 0 -1 0.0 "C5" "ca" 0 -1 0.0 "N1" "nb" 0 -1 0.0 "C6" "cp" 0 -1 0.0 "C7" "cq" 0 -1 0.0 "C8" "ca" 0 -1 0.0 "C9" "ca" 0 -1 0.0 "C10" "cq" 0 -1 0.0 "C11" "ca" 0 -1 0.0 "C12" "ca" 0 -1 0.0 "C13" "ca" 0 -1 0.0 "C14" "ca" 0 -1 0.0 "C15" "ca" 0 -1 0.0 "C16" "c3" 0 -1 0.0 "N2" "n4" 0 -1 0.0 "C17" "c3" 0 -1 0.0 "C18" "c3" 0 -1 0.0 "C19" "c3" 0 -1 0.0 "C20" "c3" 0 -1 0.0 "C21" "c3" 0 -1 0.0 "N3" "n" 0 -1 0.0 "C22" "c" 0 -1 0.0 "C23" "ca" 0 -1 0.0 "N4" "n" 0 -1 0.0 "C24" "ca" 0 -1 0.0 "C25" "ca" 0 -1 0.0 "C26" "ca" 0 -1 0.0 "C27" "ca" 0 -1 0.0 "C28" "ca" 0 -1 0.0 "O1" "o" 0 -1 0.0 "C29" "cp" 0 -1 0.0 "C30" "ca" 0 -1 0.0 "C31" "ca" 0 -1 0.0 "C32" "ca" 0 -1 0.0 "C33" "ca" 0 -1 0.0 "C34" "ca" 0 -1 0.0 "H1" "ha" 0 -1 0.0 "H2" "ha" 0 -1 0.0 "H3" "ha" 0 -1 0.0 "H4" "ha" 0 -1 0.0 "H5" "ha" 0 -1 0.0 "H6" "ha" 0 -1 0.0 "H7" "ha" 0 -1 0.0 "H8" "ha" 0 -1 0.0 "H9" "ha" 0 -1 0.0 "H10" "hx" 0 -1 0.0 "H11" "hx" 0 -1 0.0 "H12" "hn" 0 -1 0.0 "H13" "hx" 0 -1 0.0 "H14" "hx" 0 -1 0.0 "H15" "hx" 0 -1 0.0 "H16" "hx" 0 -1 0.0 "H17" "hc" 0 -1 0.0 "H18" "hc" 0 -1 0.0 "H19" "h1" 0 -1 0.0 "H20" "hc" 0 -1 0.0 "H21" "hc" 0 -1 0.0 "H22" "hn" 0 -1 0.0 "H23" "ha" 0 -1 0.0 "H24" "ha" 0 -1 0.0 "H25" "ha" 0 -1 0.0 "H26" "ha" 0 -1 0.0 "H27" "ha" 0 -1 0.0 "H28" "ha" 0 -1 0.0 "H29" "ha" 0 -1 0.0 "H30" "ha" 0 -1 0.0 "H31" "ha" 0 -1 0.0 !entry.MOL.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MOL.unit.childsequence single int 2 !entry.MOL.unit.connect array int 0 0 !entry.MOL.unit.connectivity table int atom1x int atom2x int flags 1 2 4 1 5 4 1 9 4 2 3 4 2 40 1 3 10 4 3 41 1 4 5 4 4 10 4 4 42 1 5 6 4 6 7 4 7 8 4 7 34 1 8 9 4 8 11 1 9 43 1 10 44 1 11 13 4 11 14 4 12 13 4 12 16 4 12 45 1 13 46 1 14 15 4 14 47 1 15 16 4 15 48 1 16 17 1 17 18 1 17 49 1 17 50 1 18 19 1 18 20 1 18 51 1 19 23 1 19 52 1 19 53 1 20 21 1 20 54 1 20 55 1 21 22 1 21 56 1 21 57 1 22 23 1 22 24 1 22 58 1 23 59 1 23 60 1 24 25 1 24 28 1 25 27 1 25 33 2 26 27 1 26 28 4 26 32 4 27 61 1 28 29 4 29 30 4 29 62 1 30 31 4 30 63 1 31 32 4 31 64 1 32 65 1 34 35 4 34 36 4 35 39 4 35 66 1 36 37 4 36 67 1 37 38 4 37 68 1 38 39 4 38 69 1 39 70 1 !entry.MOL.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 "R" 1 "A" 69 "R" 1 "A" 70 !entry.MOL.unit.name single str "MOL" !entry.MOL.unit.positions table dbl x dbl y dbl z 6.742000 -0.813000 -0.553000 7.885000 -1.616000 -0.803000 9.104000 -1.037000 -0.947000 8.164000 1.161000 -0.608000 6.880000 0.579000 -0.455000 5.821000 1.390000 -0.228000 4.633000 0.897000 -0.084000 4.384000 -0.519000 -0.120000 5.445000 -1.340000 -0.366000 9.243000 0.372000 -0.848000 3.050000 -1.124000 0.166000 1.256000 -2.624000 -0.444000 2.473000 -2.022000 -0.725000 2.380000 -0.855000 1.361000 1.173000 -1.460000 1.645000 0.589000 -2.342000 0.738000 -0.737000 -2.977000 1.057000 -1.891000 -2.011000 0.888000 -2.135000 -1.631000 -0.545000 -3.153000 -2.527000 1.514000 -4.250000 -1.471000 1.470000 -4.511000 -0.968000 0.043000 -3.201000 -0.547000 -0.637000 -5.479000 0.107000 0.035000 -5.268000 1.312000 0.671000 -7.304000 1.358000 -0.322000 -6.380000 2.059000 0.446000 -6.736000 0.115000 -0.587000 -7.406000 -0.827000 -1.335000 -8.669000 -0.490000 -1.814000 -9.230000 0.748000 -1.548000 -8.550000 1.697000 -0.792000 -4.285000 1.620000 1.296000 3.538000 1.900000 0.111000 2.399000 1.895000 -0.686000 3.685000 2.897000 1.069000 2.701000 3.855000 1.244000 1.566000 3.841000 0.448000 1.422000 2.863000 -0.523000 7.772000 -2.684000 -0.874000 9.973000 -1.641000 -1.137000 8.248000 2.229000 -0.532000 5.308000 -2.407000 -0.384000 10.217000 0.812000 -0.965000 0.836000 -3.318000 -1.152000 2.971000 -2.246000 -1.650000 2.813000 -0.180000 2.073000 0.697000 -1.255000 2.590000 -0.950000 -3.823000 0.420000 -0.775000 -3.305000 2.086000 -1.633000 -1.164000 1.374000 -1.197000 -1.294000 -0.956000 -2.430000 -2.542000 -1.052000 -2.922000 -2.803000 2.533000 -3.420000 -3.424000 0.969000 -5.155000 -1.907000 1.879000 -3.980000 -0.635000 2.101000 -4.946000 -1.778000 -0.530000 -2.836000 0.366000 -0.184000 -3.380000 -0.339000 -1.686000 -6.475000 2.981000 0.808000 -6.985000 -1.791000 -1.550000 -9.214000 -1.206000 -2.401000 -10.206000 0.982000 -1.931000 -8.984000 2.658000 -0.585000 2.285000 1.151000 -1.454000 4.576000 2.923000 1.668000 2.825000 4.617000 1.991000 0.807000 4.592000 0.576000 0.556000 2.863000 -1.162000 !entry.MOL.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 0 0 0 0 0 !entry.MOL.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "MOL" 1 71 1 "?" 0 !entry.MOL.unit.residuesPdbSequenceNumber array int 0 !entry.MOL.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.MOL.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 0.0 0.0 0.0 0.0 0.0 0.0