deca-alanine helix in water with CHARMM-22 force field 7093 atoms 4762 bonds 2513 angles 258 dihedrals 19 impropers 14 atom types 13 bond types 25 angle types 32 dihedral types 3 improper types -15.9912 25.9912 xlo xhi -17.9912 23.9912 ylo yhi -16.037 24.037 zlo zhi Masses 1 1.008 2 1.008 3 1.008 4 1.008 5 1.008 6 12.011 7 12.011 8 12.011 9 12.011 10 14.007 11 14.007 12 15.999 13 15.999 14 15.9994 Pair Coeffs 1 0.046 0.400014 0.046 0.400014 2 0.046 0.400014 0.046 0.400014 3 0.022 2.35197 0.022 2.35197 4 0.046 0.400014 0.046 0.400014 5 0.022 2.35197 0.022 2.35197 6 0.11 3.56359 0.11 3.56359 7 0.02 4.05359 0.01 3.38542 8 0.08 3.6705 0.01 3.38542 9 0.07 3.56359 0.07 3.56359 10 0.2 3.29632 0.2 2.76179 11 0.2 3.29632 0.2 3.29632 12 0.12 3.02906 0.12 2.49452 13 0.12 3.02906 0.12 3.02906 14 0.1521 3.15057 0.1521 3.15057 Bond Coeffs 1 250 1.49 2 370 1.345 3 620 1.23 4 200 1.522 5 525 1.26 6 222.5 1.538 7 330 1.08 8 320 1.43 9 200 1.48 10 322 1.111 11 440 0.997 12 403 1.04 13 450 0.9572 Angle Coeffs 1 52 108 0 0 2 50 109.5 0 0 3 50 107 0 0 4 43.7 110 0 0 5 50 120 0 0 6 34 123 0 0 7 52 108 0 0 8 50 109.5 0 0 9 50 107 0 0 10 80 116.5 0 0 11 80 121 0 0 12 40 118 50 2.388 13 33.43 110.1 22.53 2.179 14 35 117 0 0 15 30 109.5 20 2.074 16 35 111 0 0 17 70 113.5 0 0 18 67.7 110 0 0 19 35.5 108.4 5.4 1.802 20 48 108 0 0 21 51.5 107.5 0 0 22 44 109.5 0 0 23 55 104.52 0 0 24 80 122.5 0 0 25 100 124 70 2.225 Dihedral Coeffs 1 0.2 3 0 1 2 0.2 1 180 1 3 0 1 0 1 4 0.1 3 0 1 5 0.2 1 180 1 6 1.8 1 0 1 7 0 1 0 1 8 0.2 3 0 1 9 0 1 0 1 10 1.6 1 0 1 11 2.5 2 180 0 12 2.5 2 180 1 13 2.5 2 180 1 14 0 1 0 1 15 1.4 1 0 1 16 0.05 6 180 1 17 0 1 0 1 18 0.1 3 0 1 19 2.5 2 180 1 20 0 1 0 1 21 0.2 3 0 1 22 0.2 3 0 1 23 0.2 3 0 1 24 0 1 0 1 25 0 1 0 1 26 0.05 6 180 1 27 0.1 3 0 1 28 0.6 1 0 1 29 0.6 1 0 1 30 0 1 0 1 31 0.05 6 180 1 32 0 1 0 1 Improper Coeffs 1 120 0 2 96 0 3 20 0 Atoms 1 1 11 -0.3 -0.116940061429 -0.0360750949297 -0.0490669879516 0 0 0 2 1 2 0.33 -1.10098422026 -0.0726036521982 -0.38361477919 0 0 0 3 1 2 0.33 0.472215237943 -0.811517830389 -0.414010916594 0 0 0 4 1 2 0.33 0.330636079384 0.828211147254 -0.415515286721 0 0 0 5 1 7 0.21 -0.0290939715015 0.013290733444 1.45417751612 0 0 0 6 1 5 0.1 -0.388311383192 0.959172806855 1.8318935201 0 0 0 7 1 8 -0.27 -0.835764312343 -1.14354575682 2.01859888303 0 0 0 8 1 3 0.09 -1.89399161235 -1.12327929877 1.68086431278 0 0 0 9 1 3 0.09 -0.360403345358 -2.08273776961 1.66325297986 0 0 0 10 1 3 0.09 -0.786086830326 -1.15718752257 3.1284035732 0 0 0 11 1 6 0.51 1.36417324047 -0.0169856627071 1.974430211 0 0 0 12 1 12 -0.51 1.62037750074 0.798382214714 2.85318095363 0 0 0 13 2 10 -0.47 2.21795265004 -0.901384020324 1.51514147007 0 0 0 14 2 1 0.31 1.8895575119 -1.50057881704 0.789103774836 0 0 0 15 2 7 0.07 3.62172499664 -1.08847289426 1.9186233805 0 0 0 16 2 5 0.09 3.79547525783 -1.32446911512 2.95810212036 0 0 0 17 2 8 -0.27 4.28207742922 -2.17085629743 1.01786952827 0 0 0 18 2 3 0.09 3.6962036989 -3.10861878807 1.12591522696 0 0 0 19 2 3 0.09 4.34132204767 -1.81573107225 -0.033175921066 0 0 0 21 2 6 0.51 4.44550247892 0.195281848964 1.67222125257 0 0 0 23 3 10 -0.47 4.22198429575 0.866427456382 0.532970717198 0 0 0 24 3 1 0.31 3.55818318008 0.440414618665 -0.0768568406343 0 0 0 25 3 7 0.07 4.85004294435 2.09614616795 0.100652589149 0 0 0 27 3 8 -0.27 4.39088657752 2.53197369744 -1.26909181556 0 0 0 28 3 3 0.09 4.61318617025 1.75650335849 -2.03299563646 0 0 0 29 3 3 0.09 3.31122316429 2.79130233612 -1.30645433023 0 0 0 34 4 1 0.31 2.52834320496 2.58599064971 1.14233113364 0 0 0 43 5 10 -0.47 3.28348455824 2.86482159953 4.2928702881 0 0 0 44 5 1 0.31 2.82731017126 2.12721548027 3.80108715813 0 0 0 45 5 7 0.07 3.93023369223 2.43964088432 5.51067533635 0 0 0 2674 867 4 0.417 1.50491225755 -17.2193379119 10.9324873122 0 0 0 47 5 8 -0.27 3.78127615112 0.895255134975 5.69411359058 0 0 0 48 5 3 0.09 2.68761150475 0.701110024523 5.67118536067 0 0 0 49 5 3 0.09 4.28076531547 0.332504972113 4.8767133123 0 0 0 50 5 3 0.09 4.16146959638 0.515752177841 6.6666108087 0 0 0 104 11 14 -0.834 -9.94672716373 -4.474060447 -5.0811277505 0 0 0 105 11 4 0.417 -9.54602774106 -3.65046464273 -4.80298873446 0 0 0 106 11 4 0.417 -10.0743129642 -4.96503485615 -4.26940280825 0 0 0 107 12 14 -0.834 -11.0237797236 -8.56775682278 11.5820160204 0 0 0 108 12 4 0.417 -11.3160642687 -9.20999624388 12.2288001152 0 0 0 109 12 4 0.417 -11.6239919743 -7.82975115913 11.6884316368 0 0 0 462 130 4 0.417 -15.7237279155 -2.56779876902 -9.09783944123 0 0 0 537 155 4 0.417 1.68949893391 2.50116153864 -14.6121701081 0 0 0 508 145 4 0.417 -4.85679612918 2.52368957247 -1.2816550222 0 0 0 5491 1806 4 0.417 -15.0219138014 0.456636000098 -1.08963341084 1 0 0 6538 2155 4 0.417 -14.772737933 -0.273994415196 18.4454126381 0 0 0 2348 759 14 -0.834 1.30715667791 -3.10007513732 -11.2796423979 0 0 0 116 15 14 -0.834 -10.910946473 0.903243351832 -5.18887446196 0 0 0 117 15 4 0.417 -10.4984180401 0.737294074178 -4.34122328707 0 0 0 118 15 4 0.417 -10.4569904177 0.318145542546 -5.79535268751 0 0 0 119 16 14 -0.834 -5.42228008964 -12.2863061552 16.2397664956 0 0 0 120 16 4 0.417 -5.18085937818 -13.1390714824 15.878188395 0 0 0 121 16 4 0.417 -6.28330412042 -12.4275722489 16.633356251 0 0 0 122 17 14 -0.834 -5.10847949574 -3.32647125451 7.09034380267 0 0 0 123 17 4 0.417 -4.4457850314 -3.61175888309 6.46131407283 0 0 0 124 17 4 0.417 -5.11053806377 -2.37183238363 7.02040239486 0 0 0 128 19 14 -0.834 -11.9163156575 -0.714839379999 -15.2273329529 0 0 0 129 19 4 0.417 -11.8463316132 -0.512853573122 -14.2943081045 0 0 0 130 19 4 0.417 -11.1744021955 -0.261238276197 -15.6273852478 0 0 0 131 20 14 -0.834 -12.3126503284 -11.6962625156 -6.25174667971 0 0 0 132 20 4 0.417 -11.8853220714 -11.6273608689 -5.39800520313 0 0 0 133 20 4 0.417 -11.8056119471 -12.3586885335 -6.72114548141 0 0 0 134 21 14 -0.834 0.311974678363 -2.77864922809 23.7738944847 0 0 -1 135 21 4 0.417 0.84137270397 -2.69225456716 -15.5073688235 0 0 0 136 21 4 0.417 -0.507031471351 -3.17285069391 -16.0000427738 0 0 0 137 22 14 -0.834 -10.3214718706 -7.83925562908 -10.4905316995 0 0 0 138 22 4 0.417 -10.7373913266 -8.1930528615 -11.2767059238 0 0 0 139 22 4 0.417 -9.41806493975 -7.66510421574 -10.7546502101 0 0 0 140 23 14 -0.834 -8.73737788309 -4.36391824804 0.495818282251 0 0 0 141 23 4 0.417 -8.03315939522 -4.04711039203 1.06145110517 0 0 0 3573 1167 4 0.417 4.85976135897 -3.06707894315 -9.66889237243 0 0 0 6028 1985 4 0.417 -15.199938848 -7.71605016701 21.4073938422 1 0 -1 4245 1391 4 0.417 -6.6487991859 2.56747167436 7.69937292369 0 0 0 2562 830 4 0.417 3.40418602719 -16.8395572413 -5.64686730051 0 0 0 146 25 14 -0.834 -12.1499962246 -16.2886307723 6.92996998491 0 0 0 147 25 4 0.417 -12.8508276683 -15.6464462982 6.81742765935 0 0 0 148 25 4 0.417 -11.9782657426 -16.6138023327 6.04622596931 0 0 0 149 26 14 -0.834 -10.5351452098 -2.34060523195 22.7778082299 0 0 0 150 26 4 0.417 -11.2352435668 -2.14843328768 23.401638036 0 0 0 151 26 4 0.417 -10.0238531037 -3.03297365979 23.1966611012 0 0 0 152 27 14 -0.834 -4.68799938609 -4.1765451753 -8.4182413971 0 0 0 153 27 4 0.417 -4.73977071263 -5.13102109176 -8.46850913772 0 0 0 154 27 4 0.417 -5.56990526834 -3.8764497811 -8.63827811677 0 0 0 5606 1845 14 -0.834 -15.9107516574 -13.0179822097 -4.87790790817 1 0 0 2173 700 4 0.417 2.10275640358 -11.3173293421 16.102666638 0 0 0 1143 357 4 0.417 2.7947611149 -9.03416438885 -0.254192927786 0 0 0 158 29 14 -0.834 -3.53779258211 -7.22267584916 -8.25110681452 0 0 0 159 29 4 0.417 -4.26091187269 -7.60130785856 -7.75113912401 0 0 0 160 29 4 0.417 -2.87752065873 -7.91509137022 -8.27997059822 0 0 0 2833 920 4 0.417 4.26018626789 1.9130877438 14.2032026468 0 0 0 2147 692 14 -0.834 1.11144627859 -9.6384088615 -15.468333788 0 0 1 532 153 4 0.417 -7.83994071685 -14.9966824793 -0.388823530192 0 1 0 167 32 14 -0.834 -10.0855711173 -14.350788639 12.9801572582 0 0 0 168 32 4 0.417 -9.71345078509 -13.9163814408 12.2126624755 0 0 0 169 32 4 0.417 -9.40729641746 -14.2748867483 13.6512859505 0 0 0 2613 847 4 0.417 4.26216015131 -6.78906151862 13.370894947 0 0 0 3896 1275 14 -0.834 -6.59135231286 -17.1220618765 13.644545637 0 1 0 604 177 4 0.417 -13.154919523 -15.2885224827 -6.83816637123 0 1 0 115 14 4 0.417 -12.5798662242 -5.94953188595 19.5108568923 0 0 0 781 236 4 0.417 -0.969919572713 -12.6358718162 0.195890243749 0 0 0 1734 554 4 0.417 4.2325952278 -10.995253486 1.41357689493 0 0 0 1142 357 14 -0.834 2.88340511129 -9.43351894493 -1.11957698655 0 0 0 1374 434 4 0.417 -3.47617581286 0.457334438091 -0.621705114543 0 0 0 1344 424 4 0.417 -4.35108875324 -2.10426302532 -6.05587902834 0 0 0 6198 2042 4 0.417 -11.3915757253 -2.99477332893 2.41864290591 1 0 0 669 199 4 0.417 2.99883934478 -15.1958788564 12.3262465481 0 1 0 4408 1445 4 0.417 3.15705612421 -17.4154798015 5.02188741471 0 1 0 876 268 4 0.417 -6.1590732645 2.87727696579 1.64668016756 0 0 0 6849 2259 4 0.417 -11.1193822758 -16.7484485971 0.255406094339 0 1 0 535 154 4 0.417 1.71856632203 -2.37857712396 -13.3527915999 0 0 0 188 39 14 -0.834 -3.42687083061 -6.34106475812 14.3112768615 0 0 0 189 39 4 0.417 -2.97085164385 -7.13654616085 14.0365274626 0 0 0 190 39 4 0.417 -2.75574806265 -5.65900063205 14.2864948911 0 0 0 3069 999 4 0.417 4.93750616006 -4.40273872215 21.6450900825 0 0 0 1660 529 4 0.417 4.43949098765 -6.15424093388 8.94413123509 0 0 0 197 42 14 -0.834 -3.45916577436 -6.75011429914 21.9175703858 0 0 -1 198 42 4 0.417 -3.00760561215 -5.90615559774 21.9099207829 0 0 -1 199 42 4 0.417 -3.32816557808 -7.08435148934 22.8049011215 0 0 -1 767 232 14 -0.834 3.24702671655 -16.051697766 -10.1714741627 0 0 0 4595 1508 14 -0.834 4.21864958663 -16.6254356443 -1.21278158653 0 1 0 686 205 14 -0.834 -14.3565400423 -4.22986592846 1.38164773059 0 0 0 6195 2041 4 0.417 -14.0438987793 -12.8205732231 6.01398009467 1 0 0 261 63 4 0.417 -10.1209185996 2.97066645613 -13.1351339281 0 0 0 6207 2045 4 0.417 -11.9740016672 -6.53856660436 2.00449782937 0 0 0 1069 332 4 0.417 -15.0043486669 -13.1127449198 17.9875545214 0 0 0 218 49 14 -0.834 -4.22667762561 -16.3181424201 -14.4098935966 0 0 0 219 49 4 0.417 -3.9061872442 -15.9145786609 -13.6032625824 0 0 0 220 49 4 0.417 -5.16062228784 -16.1092253613 -14.4281258674 0 0 0 224 51 14 -0.834 -7.97182662211 -12.1525699773 4.33563485772 0 0 0 225 51 4 0.417 -8.59256369901 -12.8734586237 4.44163689104 0 0 0 226 51 4 0.417 -8.17763313616 -11.551431575 5.05153127853 0 0 0 1162 363 4 0.417 3.43127976834 -15.7578916352 -15.5048949565 0 0 1 4024 1317 4 0.417 4.76005238721 -13.7620553433 16.9816400201 0 0 0 1991 640 14 -0.834 -1.00042684371 -17.9052006576 -9.98182332977 0 1 0 230 53 14 -0.834 -11.1432738533 -12.4623738218 14.9034884763 0 0 0 231 53 4 0.417 -10.4551695259 -11.8057517993 14.7958253677 0 0 0 232 53 4 0.417 -10.7848837158 -13.253702352 14.5015095487 0 0 0 233 54 14 -0.834 -14.0383028666 -7.95099919185 17.157601651 0 0 0 234 54 4 0.417 -13.130152737 -8.09716498101 17.4224229135 0 0 0 951 293 4 0.417 -10.2142189826 -14.654523756 3.03617187368 0 1 0 1410 446 4 0.417 -0.813059006699 -17.8132139892 1.3373014307 0 1 0 1153 360 4 0.417 -12.1407152721 -17.7895012273 4.08062967634 0 0 0 534 154 4 0.417 2.43959845302 -2.03181766839 -14.6380015553 0 0 0 248 59 14 -0.834 -8.84492489587 -2.10798302355 -14.0287592619 0 0 0 249 59 4 0.417 -8.34052384492 -2.00200027196 -14.835343811 0 0 0 250 59 4 0.417 -8.45948144313 -2.8740696082 -13.6035815642 0 0 0 3177 1035 4 0.417 0.646590797152 -11.1521217759 10.6166018083 0 0 0 2648 859 14 -0.834 2.88991627352 -15.4487456631 8.53220456097 0 0 0 6295 2074 4 0.417 -13.9474608086 -9.58069816694 23.9782258797 1 0 0 247 58 4 0.417 -12.4367288503 -4.26776555425 -5.36956510644 0 0 0 265 64 4 0.417 -14.0171425751 -13.0330153654 -9.46017515591 0 1 0 260 63 14 -0.834 -9.7124517042 2.11684023576 -13.2778468344 0 0 0 6711 2213 4 0.417 -13.3248910606 -7.85002639898 9.63778271796 1 0 0 262 63 4 0.417 -9.4253320505 2.13773855571 -14.1907307042 0 0 0 266 65 14 -0.834 -5.32834577763 -4.03122956672 18.6323651927 0 0 0 267 65 4 0.417 -5.60265714407 -4.52293639031 19.4064511437 0 0 0 268 65 4 0.417 -4.70383050828 -3.38713040118 18.9660541682 0 0 0 2292 740 4 0.417 -6.12946186761 1.14630637612 12.3081053374 0 0 0 4388 1439 14 -0.834 4.20510760734 -17.6995518617 1.59198407477 0 1 0 530 153 14 -0.834 -7.57864340153 -15.2089935474 0.507211687485 0 1 0 367 98 4 0.417 -9.97756653628 -13.4843926661 19.0265997131 0 0 -1 338 89 14 -0.834 -14.3491636582 -12.2913558408 11.2365459541 0 0 0 339 89 4 0.417 -13.6820124068 -12.9611199064 11.086357088 0 0 0 340 89 4 0.417 -14.9869554775 -12.4265211891 10.535701238 0 0 0 341 90 14 -0.834 -1.24258843952 -10.1680388557 -13.3643440276 0 0 0 342 90 4 0.417 -0.767491393129 -9.51757830607 -12.8472219384 0 0 0 343 90 4 0.417 -1.3804595382 -9.74623456707 -14.2124619998 0 0 0 6357 2095 4 0.417 -14.1862895756 -12.7437474601 15.7748911683 0 0 0 6710 2213 14 -0.834 -13.193084483 -6.90815866331 9.52941491755 1 0 0 654 194 4 0.417 -6.26885276312 -15.8500935969 21.20045825 0 1 0 347 92 14 -0.834 -7.08772721059 -2.01896877823 -6.97982676076 0 0 0 348 92 4 0.417 -6.98557739726 -2.5065944832 -7.79715042508 0 0 0 349 92 4 0.417 -6.91487323463 -2.66287967531 -6.29299953047 0 0 0 350 93 14 -0.834 -11.1264704746 -12.5922145702 0.954354680467 0 0 0 351 93 4 0.417 -10.8922587682 -13.3635412022 1.47052470806 0 0 0 352 93 4 0.417 -10.2868022199 -12.203943134 0.708521591867 0 0 0 353 94 14 -0.834 -5.31124422953 0.45262715524 -15.38358499 0 0 1 354 94 4 0.417 -6.03813387079 0.295467873235 -14.7809542601 0 0 1 355 94 4 0.417 -4.59259148544 -0.0752770876677 -15.0356098028 0 0 1 356 95 14 -0.834 -2.55188446864 -7.69288194901 -15.7930561719 0 0 0 357 95 4 0.417 -2.47646681149 -7.6454689629 -14.8400107532 0 0 0 358 95 4 0.417 -2.09355671852 -8.49904878162 -16.030252496 0 0 0 359 96 14 -0.834 -8.10608848743 -0.0251755305862 -9.6892556488 0 0 0 360 96 4 0.417 -8.6186794079 -0.626132083407 -10.2299340694 0 0 0 361 96 4 0.417 -8.6807423722 0.728962697372 -9.55780284693 0 0 0 362 97 14 -0.834 -9.3642632593 -8.3399850728 -3.58437605238 0 0 0 363 97 4 0.417 -8.57454787262 -8.29192421434 -3.04560787667 0 0 0 364 97 4 0.417 -9.93744172331 -7.65952049356 -3.23129562242 0 0 0 144 24 4 0.417 -14.0000319222 -7.00200582356 4.78844331333 0 0 0 396 108 4 0.417 -13.7443490816 -6.24808410384 -1.23079280002 0 0 0 4078 1335 4 0.417 4.70361173195 -17.5087592656 -11.9371402239 0 0 0 368 99 14 -0.834 -8.43779667136 -4.92636449178 -12.5522869348 0 0 0 369 99 4 0.417 -8.41376539128 -5.45782316991 -11.7565447893 0 0 0 370 99 4 0.417 -8.05539575456 -5.48725465235 -13.2271225871 0 0 0 371 100 14 -0.834 -5.25716049985 -12.7387388025 -6.65382564132 0 0 0 372 100 4 0.417 -6.07588364696 -12.3613740323 -6.33208097749 0 0 0 373 100 4 0.417 -4.88659560332 -12.0612524956 -7.21944508847 0 0 0 5649 1859 4 0.417 -12.1712697457 -9.40951765295 19.8489778912 1 0 0 6859 2262 4 0.417 -15.6766755661 -17.6280344154 -11.3042048786 0 1 0 993 307 4 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