SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 BETA VERSION(Version: 12.143M) Tue May 22 15:59:01 2012 No. of days left = 101 Empirical Formula: C40 H64 N16 O16 = 136 atoms MERS=(2,1,1) LBFGS OPT PM6 PDBOUT geo_ref="Silk_(Poly-(Gly-Ala)).mop"0 SETUP PL MOZYME Solid silk (Poly-(Gly-Ala)) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -846.45255 KCAL/MOL = -3541.55746 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -846.45255 KCAL/MOL = -3541.55746 KJ/MOL TOTAL DISTORTION = 1.82565 Angstroms AVERAGE DISTORTION = 0.01342 Angstroms per atom (all atoms) RMS DISTORTION = 0.01545 Angstroms per atom (all atoms) H.o.F. per unit cell = -105.80657 KCAL, for 8 unit cells TOTAL ENERGY = -13318.32456 EV ELECTRONIC ENERGY = -59444341.50413 EV CORE-CORE REPULSION = 59431023.17957 EV GRADIENT NORM = 3.59700 NO. OF FILLED LEVELS = 200 MOLECULAR WEIGHT = 1025.043 22 a, b, c, alpha, beta, gamma: 6.652 9.908 9.078 90.82 91.56 89.66 Vol: 598.00 Density: 1.423 HoF: -105.807 Grad: 1.27 Pressure required to constrain translation vectors Tv( 137) Pressure: -0.04 GPa Tv( 138) Pressure: 0.01 GPa Tv( 139) Pressure: 0.02 GPa MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 18 H 132 19.81376 O 44 H 94 13.18673 H 32 H 114 11.55332 SCF CALCULATIONS = 21 COMPUTATION TIME = 2 MINUTES AND 17.089 SECONDS FINAL GEOMETRY OBTAINED CHARGE MERS=(2,1,1) LBFGS OPT PM6 PDBOUT geo_ref="Silk_(Poly-(Gly-Ala)).mop"0 SETUP PL MOZYME Solid silk (Poly-(Gly-Ala)) N( 1 GLY* 16) -2.15002432 +1 2.20769332 +1 -1.27949801 +1 -0.4397 N( 2 ALA* 1) -7.43886436 +1 -2.25775449 +1 0.52130044 +1 -0.4717 C( 3 ALA* 1) -6.04806470 +1 -2.33577998 +1 0.02254654 +1 0.0087 C( 4 ALA* 1) -5.08980419 +1 -2.16956395 +1 1.22861223 +1 0.5609 O( 5 ALA* 1) -5.27049390 +1 -1.34419168 +1 2.12813897 +1 -0.6459 C( 6 ALA 1) -5.76574333 +1 -1.22029468 +1 -0.97422098 +1 -0.5095 H( 7 ALA* 1) -7.83177810 +1 -1.30810907 +1 0.65504329 +1 0.3259 H( 8 ALA* 1) -5.88420166 +1 -3.34814360 +1 -0.46414371 +1 0.1956 H( 9 ALA 1) -4.76832879 +1 -1.33096723 +1 -1.41724160 +1 0.1707 H( 10 ALA 1) -6.49017270 +1 -1.21902683 +1 -1.80982471 +1 0.2013 H( 11 ALA 1) -5.83790671 +1 -0.22309547 +1 -0.51953834 +1 0.1688 N( 12 GLY* 2) -3.98441055 +1 -2.98803495 +1 1.22093860 +1 -0.4411 C( 13 GLY* 4) -9.58448448 +1 -3.19853696 +1 1.32230556 +1 -0.2460 C( 14 GLY* 4) -8.18222295 +1 -3.39518018 +1 0.74889073 +1 0.5844 O( 15 GLY* 4) -7.72667435 +1 -4.51703427 +1 0.51548662 +1 -0.6348 H( 16 GLY* 2) -3.85681837 +1 -3.73949016 +1 0.51676816 +1 0.3248 H( 17 GLY* 4) -9.69283522 +1 -2.24335541 +1 1.89656908 +1 0.1944 H( 18 GLY* 4) -9.80680136 +1 -4.02140491 +1 2.05955400 +1 0.2108 C( 19 ALA* 6) -4.14795128 +1 1.03061503 +1 3.76211512 +1 0.0068 C( 20 ALA* 6) -5.28483677 +1 1.92643288 +1 3.20944735 +1 0.5681 O( 21 ALA* 6) -5.45444578 +1 3.10229374 +1 3.54469432 +1 -0.6493 C( 22 ALA 6) -4.46831949 +1 0.67498213 +1 5.20719167 +1 -0.5092 H( 23 ALA* 6) -4.06353727 +1 0.08445608 +1 3.13629935 +1 0.2009 H( 24 ALA 6) -5.37475497 +1 0.06131744 +1 5.27370049 +1 0.1676 H( 25 ALA 6) -3.65382355 +1 0.09586332 +1 5.68002197 +1 0.1989 H( 26 ALA 6) -4.59653346 +1 1.56576528 +1 5.83823672 +1 0.1731 N( 27 GLY* 7) -6.15798491 +1 1.30745798 +1 2.34145576 +1 -0.4397 C( 28 GLY* 7) -7.22589061 +1 2.07371384 +1 1.67394560 +1 -0.2436 C( 29 GLY* 9) -1.94261855 +1 1.49031759 +1 2.69925562 +1 0.5873 O( 30 GLY* 9) -2.16316902 +1 0.62417706 +1 1.85002007 +1 -0.6354 H( 31 GLY* 7) -5.98213177 +1 0.35229361 +1 1.97484913 +1 0.3228 H( 32 GLY* 7) -7.34922471 +1 3.07370345 +1 2.16087065 +1 0.1923 H( 33+GLY* 7) -6.93229814 +1 2.29202225 +1 0.60776102 +1 0.2094 N( 34 GLY* 11) 0.30853136 +1 -1.04122061 +1 -4.10958934 +1 -0.4400 C( 35 GLY* 11) 1.56368526 +1 -0.93314179 +1 -4.87512561 +1 -0.2425 C( 36 GLY* 11) 2.71473751 +1 -0.71041816 +1 -3.89497753 +1 0.5887 O( 37 GLY* 11) 2.97369425 +1 0.40473410 +1 -3.43757433 +1 -0.6342 H( 38 GLY* 11) 0.10293766 +1 -0.26214075 +1 -3.45483961 +1 0.3248 H( 39 GLY* 11) 1.70615633 +1 -1.83735292 +1 -5.51817316 +1 0.1928 H( 40 GLY* 11) 1.50523305 +1 -0.06432099 +1 -5.58964847 +1 0.2084 N( 41 ALA* 12) 3.48860638 +1 -1.80602294 +1 -3.57315674 +1 -0.4716 C( 42 ALA* 14) -1.95407131 +1 -1.93384303 +1 -3.62984178 +1 0.0073 C( 43 ALA* 14) -0.63865590 +1 -1.98312112 +1 -4.44512913 +1 0.5673 O( 44 ALA* 14) -0.41029107 +1 -2.82900436 +1 -5.31483120 +1 -0.6498 C( 45 ALA 14) -1.96432569 +1 -3.08610889 +1 -2.63624597 +1 -0.5135 H( 46 ALA* 12) 3.22587767 +1 -2.76714500 +1 -3.85154260 +1 0.3210 H( 47 ALA* 14) -2.03231358 +1 -0.94099455 +1 -3.07959208 +1 0.2014 H( 48 ALA 14) -1.18015886 +1 -2.96708414 +1 -1.87924181 +1 0.1679 H( 49 ALA 14) -2.92598346 +1 -3.15107006 +1 -2.09264023 +1 0.2017 H( 50 ALA 14) -1.83793875 +1 -4.06078356 +1 -3.12852452 +1 0.1731 C( 51 GLY* 16) -3.28786710 +1 1.30070260 +1 -1.04294550 +1 -0.2450 C( 52 GLY* 16) -4.57938198 +1 2.06026703 +1 -1.34064660 +1 0.5839 O( 53 GLY* 16) -5.11821831 +1 2.78302846 +1 -0.49925924 +1 -0.6357 H( 54 GLY* 16) -3.17604432 +1 0.37464220 +1 -1.66342726 +1 0.1946 H( 55 GLY* 16) -3.29405404 +1 0.95832259 +1 0.03035949 +1 0.2093 N( 56 ALA* 17) -5.12112429 +1 1.89780647 +1 -2.59661287 +1 -0.4690 C( 57 ALA* 19) 0.16056001 +1 2.78015564 +1 -1.94678827 +1 0.0055 C( 58 ALA* 19) -0.96478836 +1 1.72859215 +1 -1.78615468 +1 0.5627 O( 59 ALA* 19) -0.84187743 +1 0.54284346 +1 -2.10696789 +1 -0.6501 C( 60 ALA 19) 0.17627733 +1 3.26462560 +1 -3.38974933 +1 -0.5061 H( 61 ALA* 17) -4.66156465 +1 1.32556296 +1 -3.32793892 +1 0.3262 H( 62 ALA* 19) -0.02803461 +1 3.65364253 +1 -1.24420315 +1 0.1993 H( 63 ALA 19) -0.72533951 +1 3.84661364 +1 -3.62036256 +1 0.1716 H( 64 ALA 19) 1.04377210 +1 3.91841326 +1 -3.59561922 +1 0.1991 H( 65 ALA 19) 0.25573038 +1 2.43934470 +1 -4.10897472 +1 0.1674 N( 66 ALA* 6) -2.87416566 +1 1.78262269 +1 3.67377067 +1 -0.4712 H( 67 ALA* 6) -2.67420772 +1 2.43714793 +1 4.45026489 +1 0.3228 H( 68 GLY* 16) -2.24633023 +1 3.17565027 +1 -0.91892338 +1 0.3240 N( 69 GLY* 18) 4.42490018 +1 2.46083385 +1 -0.27318598 +1 -0.4396 N( 70 ALA* 3) -0.86318703 +1 -2.00460270 +1 1.52390662 +1 -0.4713 C( 71 ALA* 3) 0.52879958 +1 -2.08304376 +1 1.02803093 +1 0.0090 C( 72 ALA* 3) 1.48357045 +1 -1.91943626 +1 2.23715761 +1 0.5608 O( 73 ALA* 3) 1.30345231 +1 -1.09497312 +1 3.13761000 +1 -0.6460 C( 74 ALA 3) 0.81677261 +1 -0.96756762 +1 0.03289270 +1 -0.5098 H( 75 ALA* 3) -1.25577255 +1 -1.05496989 +1 1.65767244 +1 0.3259 H( 76 ALA* 3) 0.69270380 +1 -3.09560532 +1 0.54137829 +1 0.1956 H( 77 ALA 3) 1.81512117 +1 -1.08060097 +1 -0.40769578 +1 0.1708 H( 78 ALA 3) 0.09508095 +1 -0.96468095 +1 -0.80508790 +1 0.2015 H( 79 ALA 3) 0.74710671 +1 0.02976243 +1 0.48785388 +1 0.1687 N( 80 GLY* 4) 2.58582861 +1 -2.74129115 +1 2.23053465 +1 -0.4412 C( 81 GLY* 2) -3.00947098 +1 -2.94597165 +1 2.32564572 +1 -0.2455 C( 82 GLY* 2) -1.60700700 +1 -3.14148550 +1 1.75123486 +1 0.5841 O( 83 GLY* 2) -1.15027859 +1 -4.26338256 +1 1.52037569 +1 -0.6351 H( 84 GLY* 4) 2.71546245 +1 -3.49075519 +1 1.52406790 +1 0.3252 H( 85 GLY* 2) -3.11779192 +1 -1.98919753 +1 2.89699858 +1 0.1942 H( 86 GLY* 2) -3.22631221 +1 -3.76740391 +1 3.06626961 +1 0.2105 C( 87 ALA* 8) 2.42623338 +1 1.27953568 +1 4.77183323 +1 0.0063 C( 88 ALA* 8) 1.28904219 +1 2.17537158 +1 4.21928965 +1 0.5685 O( 89 ALA* 8) 1.12221149 +1 3.35228785 +1 4.55219300 +1 -0.6491 C( 90 ALA 8) 2.11019132 +1 0.92484879 +1 6.21800397 +1 -0.5095 H( 91 ALA* 8) 2.51046031 +1 0.33306586 +1 4.14646959 +1 0.2009 H( 92 ALA 8) 1.20461718 +1 0.31062527 +1 6.28826189 +1 0.1679 H( 93 ALA 8) 2.92663647 +1 0.34645277 +1 6.68887401 +1 0.1990 H( 94 ALA 8) 1.98405273 +1 1.81585440 +1 6.84928332 +1 0.1734 N( 95 GLY* 9) 0.41386574 +1 1.55516472 +1 3.35375492 +1 -0.4398 C( 96 GLY* 9) -0.65652209 +1 2.31861884 +1 2.68723424 +1 -0.2428 C( 97 GLY* 7) 4.62869839 +1 1.73847134 +1 3.70421883 +1 0.5868 O( 98 GLY* 7) 4.40749634 +1 0.87171233 +1 2.85577046 +1 -0.6355 H( 99 GLY* 9) 0.59169577 +1 0.60058217 +1 2.98744353 +1 0.3227 H( 100 GLY* 9) -0.78037593 +1 3.31850801 +1 3.17362946 +1 0.1923 H( 101 GLY* 9) -0.36431690 +1 2.53483715 +1 1.62045324 +1 0.2090 N( 102 GLY* 13) 6.88382154 +1 -0.78916926 +1 -3.10365641 +1 -0.4405 C( 103 GLY* 13) 8.13925656 +1 -0.68074879 +1 -3.86874847 +1 -0.2425 C( 104 GLY* 13) 9.28872604 +1 -0.45998822 +1 -2.88650653 +1 0.5884 O( 105 GLY* 13) 9.55008601 +1 0.65402657 +1 -2.42814368 +1 -0.6337 H( 106 GLY* 13) 6.67950396 +1 -0.01125105 +1 -2.44732141 +1 0.3247 H( 107 GLY* 13) 8.28322473 +1 -1.58486180 +1 -4.51195536 +1 0.1927 H( 108 GLY* 13) 8.08201510 +1 0.18816422 +1 -4.58283345 +1 0.2081 N( 109 ALA* 14) 10.05649942 +1 -1.55901039 +1 -2.56380811 +1 -0.4715 C( 110 ALA* 12) 4.62107540 +1 -1.68279797 +1 -2.62480497 +1 0.0076 C( 111 ALA* 12) 5.93649232 +1 -1.73058390 +1 -3.44036113 +1 0.5677 O( 112 ALA* 12) 6.16679017 +1 -2.57636935 +1 -4.30950980 +1 -0.6495 C( 113 ALA 12) 4.61712577 +1 -2.83386637 +1 -1.62940604 +1 -0.5138 H( 114 ALA* 14) 9.79222933 +1 -2.51905812 +1 -2.84570333 +1 0.3211 H( 115 ALA* 12) 4.54120570 +1 -0.68947866 +1 -2.07622134 +1 0.2011 H( 116 ALA 12) 5.40327116 +1 -2.71165463 +1 -0.87482611 +1 0.1680 H( 117 ALA 12) 3.65744444 +1 -2.90127747 +1 -1.08276989 +1 0.2018 H( 118 ALA 12) 4.74516741 +1 -3.80889387 +1 -2.12043154 +1 0.1730 C( 119 GLY* 18) 3.28737698 +1 1.55361056 +1 -0.03684901 +1 -0.2455 C( 120 GLY* 18) 1.99354388 +1 2.31070504 +1 -0.33272383 +1 0.5841 O( 121 GLY* 18) 1.45601553 +1 3.03236347 +1 0.51041838 +1 -0.6356 H( 122 GLY* 18) 3.40040829 +1 0.62814492 +1 -0.65781083 +1 0.1948 H( 123 GLY* 18) 3.28236795 +1 1.21058299 +1 1.03651312 +1 0.2097 N( 124 ALA* 19) 1.44717094 +1 2.14485570 +1 -1.58648567 +1 -0.4692 C( 125 ALA* 17) 6.73617114 +1 3.03107999 +1 -0.94055127 +1 0.0050 C( 126 ALA* 17) 5.60961973 +1 1.98119573 +1 -0.78061475 +1 0.5625 O( 127 ALA* 17) 5.73329311 +1 0.79537217 +1 -1.10109939 +1 -0.6503 C( 128 ALA 17) 6.75730251 +1 3.51701139 +1 -2.38249487 +1 -0.5054 H( 129 ALA* 19) 1.90867299 +1 1.57594337 +1 -2.31915688 +1 0.3261 H( 130 ALA* 17) 6.54949229 +1 3.90431563 +1 -0.23749888 +1 0.1992 H( 131 ALA 17) 5.85767861 +1 4.10049960 +1 -2.61625710 +1 0.1711 H( 132 ALA 17) 7.62673600 +1 4.16977351 +1 -2.58388406 +1 0.1992 H( 133 ALA 17) 6.83899856 +1 2.69163447 +1 -3.10133084 +1 0.1674 N( 134 ALA* 8) 3.69996116 +1 2.03176080 +1 4.68082833 +1 -0.4706 H( 135 ALA* 8) 3.90228290 +1 2.68492245 +1 5.45855509 +1 0.3231 H( 136 GLY* 18) 4.33057162 +1 3.42815764 +1 0.09007119 +1 0.3241 Tv( 137 ) 13.14088539 +1 0.49268911 +1 2.01739135 +1 Tv( 138 ) 1.16783888 +1 5.04637488 +1 -8.44619522 +1 Tv( 139 ) -1.24573420 +1 7.72765022 +1 4.59750900 +1