SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Mon Apr 30 16:48:25 2012 No. of days left = 357 Empirical Formula: C40 H64 N16 O16 = 136 atoms MERS=(2,1,1) LBFGS SETUP LET NOOPT OPT-H LET NOOPT OPT-H PM6 LET GNORM=2 XYZ PDBOUT PL MOZYME NOOPT OPT-H Solid silk (Poly-(Gly-Ala)) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -845.55211 KCAL/MOL = -3537.79004 KJ/MOL H.o.F. per unit cell = -105.69401 KCAL, for 8 unit cells TOTAL ENERGY = -13318.27808 EV ELECTRONIC ENERGY = -59442953.35151 EV CORE-CORE REPULSION = 59429635.07343 EV GRADIENT NORM = 1.52035 NO. OF FILLED LEVELS = 200 MOLECULAR WEIGHT = 1025.043 4 a, b, c, alpha, beta, gamma: 6.666 9.932 9.048 90.41 91.60 89.33 Vol: 598.77 Density: 1.421 HoF: -105.694 Grad: 0.54 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 18 H 132 19.82137 O 44 H 94 13.18861 H 32 H 114 11.56478 SCF CALCULATIONS = 3 COMPUTATION TIME = 32.104 SECONDS FINAL GEOMETRY OBTAINED CHARGE MERS=(2,1,1) LBFGS SETUP LET NOOPT OPT-H LET NOOPT OPT-H PM6 LET GNORM=2 XYZ PDBOUT PL MOZYME NOOPT OPT-H Solid silk (Poly-(Gly-Ala)) N( 1 GLY* 16) 0.00000000 +0 0.00000000 +0 0.00000000 +0 -0.4393 N( 2 ALA* 1) -5.30043349 +0 -4.45051680 +0 1.79016450 +0 -0.4669 C( 3 ALA* 1) -3.90609250 +0 -4.53134980 +0 1.31228300 +0 0.0112 C( 4 ALA* 1) -2.94837704 +0 -4.36335400 +0 2.52577610 +0 0.5584 O( 5 ALA* 1) -3.14444767 +0 -3.54222510 +0 3.42641230 +0 -0.6479 C( 6 ALA 1) -3.61178198 +0 -3.41357240 +0 0.32070140 +0 -0.5102 H( 7 ALA* 1) -5.68155554 +1 -3.49915925 +1 1.94571484 +1 0.3253 H( 8 ALA* 1) -3.73656040 +1 -5.54356156 +1 0.82700508 +1 0.1957 H( 9 ALA 1) -2.61215105 +1 -3.52523090 +1 -0.11745360 +1 0.1705 H( 10 ALA 1) -4.33162236 +1 -3.41139380 +1 -0.51974549 +1 0.2017 H( 11 ALA 1) -3.68660496 +1 -2.41740366 +1 0.77620408 +1 0.1684 N( 12 GLY* 2) -1.83664180 +0 -5.17104680 +0 2.52136950 +0 -0.4400 C( 13 GLY* 4) -7.44204759 +0 -5.38991980 +0 2.61715060 +0 -0.2424 C( 14 GLY* 4) -6.04301646 +0 -5.58381600 +0 2.04295170 +0 0.5830 O( 15 GLY* 4) -5.58697704 +0 -6.70671690 +0 1.80749550 +0 -0.6370 H( 16 GLY* 2) -1.69891422 +1 -5.91768019 +1 1.81271485 +1 0.3251 H( 17 GLY* 4) -7.54939611 +1 -4.43692568 +1 3.19457284 +1 0.1937 H( 18 GLY* 4) -7.66212274 +1 -6.21895164 +1 3.34867771 +1 0.2087 C( 19 ALA* 6) -1.99171187 +0 -1.16840780 +0 5.04853460 +0 0.0099 C( 20 ALA* 6) -3.13537642 +0 -0.27359820 +0 4.49721820 +0 0.5655 O( 21 ALA* 6) -3.30745416 +0 0.90039580 +0 4.83968720 +0 -0.6517 C( 22 ALA 6) -2.31625613 +0 -1.51941020 +0 6.49432650 +0 -0.5110 H( 23 ALA* 6) -1.91036327 +1 -2.11557687 +1 4.42427396 +1 0.1999 H( 24 ALA 6) -3.22308508 +1 -2.13191526 +1 6.56260891 +1 0.1676 H( 25 ALA 6) -1.50219232 +1 -2.10157585 +1 6.96609421 +1 0.2007 H( 26 ALA 6) -2.44280620 +1 -0.62748027 +1 7.12382701 +1 0.1732 N( 27 GLY* 7) -4.00358159 +0 -0.88510960 +0 3.62172380 +0 -0.4369 C( 28 GLY* 7) -5.08636138 +0 -0.12807700 +0 2.96294780 +0 -0.2413 C( 29 GLY* 9) 0.21517896 +0 -0.70175170 +0 3.98645200 +0 0.5849 O( 30 GLY* 9) -0.00023553 +0 -1.57255890 +0 3.13772040 +0 -0.6377 H( 31 GLY* 7) -3.83483347 +1 -1.84363149 +1 3.26188661 +1 0.3226 H( 32 GLY* 7) -5.20722047 +1 0.87238257 +1 3.44890085 +1 0.1919 H( 33+GLY* 7) -4.79970170 +1 0.08678939 +1 1.89352387 +1 0.2101 N( 34 GLY* 11) 2.45501071 +0 -3.23855980 +0 -2.83004570 +0 -0.4371 C( 35 GLY* 11) 3.71635550 +0 -3.13106410 +0 -3.59033140 +0 -0.2421 C( 36 GLY* 11) 4.86680367 +0 -2.90880520 +0 -2.61465260 +0 0.5876 O( 37 GLY* 11) 5.12346870 +0 -1.79342520 +0 -2.15294610 +0 -0.6342 H( 38 GLY* 11) 2.26066352 +1 -2.46905144 +1 -2.16090915 +1 0.3246 H( 39 GLY* 11) 3.85663122 +1 -4.03359564 +1 -4.23617709 +1 0.1924 H( 40 GLY* 11) 3.65899537 +1 -2.25880174 +1 -4.30247985 +1 0.2103 N( 41 ALA* 12) 5.63165575 +0 -4.00533100 +0 -2.27289730 +0 -0.4701 C( 42 ALA* 14) 0.18472807 +0 -4.13246800 +0 -2.34608610 +0 0.0107 C( 43 ALA* 14) 1.50615134 +0 -4.17887670 +0 -3.15923010 +0 0.5630 O( 44 ALA* 14) 1.73446161 +0 -5.02407770 +0 -4.03048170 +0 -0.6520 C( 45 ALA 14) 0.18563898 +0 -5.28668240 +0 -1.35350020 +0 -0.5136 H( 46 ALA* 12) 5.38378775 +1 -4.96508440 +1 -2.56946685 +1 0.3206 H( 47 ALA* 14) 0.10681138 +1 -3.13990229 +1 -1.79586780 +1 0.2005 H( 48 ALA 14) 0.97074759 +1 -5.16338079 +1 -0.59786560 +1 0.1678 H( 49 ALA 14) -0.77450159 +1 -5.35516254 +1 -0.80681085 +1 0.2019 H( 50 ALA 14) 0.31512379 +1 -6.26046426 +1 -1.84578563 +1 0.1724 C( 51 GLY* 16) -1.14303683 +0 -0.90476510 +0 0.24103000 +0 -0.2426 C( 52 GLY* 16) -2.43492924 +0 -0.15334890 +0 -0.05544500 +0 0.5817 O( 53 GLY* 16) -2.97943620 +0 0.56331130 +0 0.79074910 +0 -0.6371 H( 54 GLY* 16) -1.03097424 +1 -1.83427897 +1 -0.37334844 +1 0.1940 H( 55 GLY* 16) -1.14611292 +1 -1.23860872 +1 1.31809110 +1 0.2098 N( 56 ALA* 17) -2.97080692 +0 -0.28560820 +0 -1.31879570 +0 -0.4648 C( 57 ALA* 19) 2.31979757 +0 0.58468740 +0 -0.65666080 +0 0.0074 C( 58 ALA* 19) 1.19120148 +0 -0.47309470 +0 -0.49656840 +0 0.5605 O( 59 ALA* 19) 1.32775827 +0 -1.65805060 +0 -0.81353080 +0 -0.6514 C( 60 ALA 19) 2.32598299 +0 1.06824830 +0 -2.10023280 +0 -0.5067 H( 61 ALA* 17) -2.51788044 +1 -0.86296464 +1 -2.05045698 +1 0.3254 H( 62 ALA* 19) 2.12686727 +1 1.45635895 +1 0.04677303 +1 0.1990 H( 63 ALA 19) 1.42184537 +1 1.64701384 +1 -2.32903144 +1 0.1718 H( 64 ALA 19) 3.19169492 +1 1.72469479 +1 -2.30880525 +1 0.1998 H( 65 ALA 19) 2.40820685 +1 0.24097696 +1 -2.81620911 +1 0.1660 N( 66 ALA* 6) -0.71405069 +0 -0.42845530 +0 4.96832160 +0 -0.4682 H( 67 ALA* 6) -0.52361413 +1 0.24154699 +1 5.73463839 +1 0.3226 H( 68 GLY* 16) -0.10029000 +1 0.96889448 +1 0.35849433 +1 0.3235 N( 69 GLY* 18) 6.58483251 +0 0.25210610 +0 1.00891620 +0 -0.4392 N( 70 ALA* 3) 1.28439902 +0 -4.19841070 +0 2.79908070 +0 -0.4673 C( 71 ALA* 3) 2.67874001 +0 -4.27924370 +0 2.32119920 +0 0.0113 C( 72 ALA* 3) 3.63645547 +0 -4.11124790 +0 3.53469230 +0 0.5585 O( 73 ALA* 3) 3.44038484 +0 -3.29011900 +0 4.43532850 +0 -0.6479 C( 74 ALA 3) 2.97305053 +0 -3.16146630 +0 1.32961760 +0 -0.5105 H( 75 ALA* 3) 0.90033225 +1 -3.24664404 +1 2.94487302 +1 0.3255 H( 76 ALA* 3) 2.84869982 +1 -5.29135575 +1 1.83582094 +1 0.1956 H( 77 ALA 3) 3.97278445 +1 -3.27322075 +1 0.89159639 +1 0.1707 H( 78 ALA 3) 2.25354439 +1 -3.15919812 +1 0.48894149 +1 0.2016 H( 79 ALA 3) 2.89864387 +1 -2.16525674 +1 1.78520567 +1 0.1686 N( 80 GLY* 4) 4.74819071 +0 -4.91894070 +0 3.53028570 +0 -0.4399 C( 81 GLY* 2) -0.85721508 +0 -5.13781370 +0 3.62606680 +0 -0.2421 C( 82 GLY* 2) 0.54181605 +0 -5.33170990 +0 3.05186790 +0 0.5828 O( 83 GLY* 2) 0.99785547 +0 -6.45461080 +0 2.81641170 +0 -0.6367 H( 84 GLY* 4) 4.88438135 +1 -5.66670027 +1 2.82242820 +1 0.3251 H( 85 GLY* 2) -0.96426649 +1 -4.18503799 +1 4.20396212 +1 0.1938 H( 86 GLY* 2) -1.07751098 +1 -5.96683274 +1 4.35759736 +1 0.2087 C( 87 ALA* 8) 4.59312064 +0 -0.91630170 +0 6.05745080 +0 0.0099 C( 88 ALA* 8) 3.44945609 +0 -0.02149210 +0 5.50613440 +0 0.5657 O( 89 ALA* 8) 3.27737835 +0 1.15250190 +0 5.84860340 +0 -0.6517 C( 90 ALA 8) 4.26857638 +0 -1.26730410 +0 7.50324270 +0 -0.5111 H( 91 ALA* 8) 4.67433738 +1 -1.86339351 +1 5.43304501 +1 0.1999 H( 92 ALA 8) 3.36170870 +1 -1.87976018 +1 7.57154956 +1 0.1676 H( 93 ALA 8) 5.08259892 +1 -1.84950656 +1 7.97501545 +1 0.2006 H( 94 ALA 8) 4.14205004 +1 -0.37533657 +1 8.13271529 +1 0.1732 N( 95 GLY* 9) 2.58125092 +0 -0.63300350 +0 4.63064000 +0 -0.4372 C( 96 GLY* 9) 1.49847113 +0 0.12402910 +0 3.97186400 +0 -0.2409 C( 97 GLY* 7) 6.80001147 +0 -0.44964560 +0 4.99536820 +0 0.5851 O( 98 GLY* 7) 6.58459698 +0 -1.32045280 +0 4.14663660 +0 -0.6375 H( 99 GLY* 9) 2.74582449 +1 -1.59391313 +1 4.27524231 +1 0.3228 H( 100 GLY* 9) 1.37790456 +1 1.12463141 +1 4.45758652 +1 0.1917 H( 101 GLY* 9) 1.78549609 +1 0.33890063 +1 2.90251062 +1 0.2102 N( 102 GLY* 13) 9.03984322 +0 -2.98645370 +0 -1.82112950 +0 -0.4371 C( 103 GLY* 13) 10.30118801 +0 -2.87895800 +0 -2.58141520 +0 -0.2420 C( 104 GLY* 13) 11.45163618 +0 -2.65669910 +0 -1.60573640 +0 0.5874 O( 105 GLY* 13) 11.70830121 +0 -1.54131910 +0 -1.14402990 +0 -0.6342 H( 106 GLY* 13) 8.84504235 +1 -2.21666665 +1 -1.15247458 +1 0.3245 H( 107 GLY* 13) 10.44142610 +1 -3.78159896 +1 -3.22715475 +1 0.1924 H( 108 GLY* 13) 10.24379933 +1 -2.00685265 +1 -3.29375835 +1 0.2104 N( 109 ALA* 14) 12.21648826 +0 -3.75322490 +0 -1.26398110 +0 -0.4699 C( 110 ALA* 12) 6.76956058 +0 -3.88036190 +0 -1.33716990 +0 0.0113 C( 111 ALA* 12) 8.09098385 +0 -3.92677060 +0 -2.15031390 +0 0.5626 O( 112 ALA* 12) 8.31929412 +0 -4.77197160 +0 -3.02156550 +0 -0.6520 C( 113 ALA 12) 6.77047149 +0 -5.03457630 +0 -0.34458400 +0 -0.5140 H( 114 ALA* 14) 11.96693785 +1 -4.71300580 +1 -1.55913656 +1 0.3206 H( 115 ALA* 12) 6.69181178 +1 -2.88795702 +1 -0.78657257 +1 0.2005 H( 116 ALA 12) 7.55546120 +1 -4.91129894 +1 0.41114714 +1 0.1680 H( 117 ALA 12) 5.81029369 +1 -5.10302218 +1 0.20206581 +1 0.2021 H( 118 ALA 12) 6.89990616 +1 -6.00834889 +1 -0.83688090 +1 0.1725 C( 119 GLY* 18) 5.44179568 +0 -0.65265900 +0 1.24994620 +0 -0.2426 C( 120 GLY* 18) 4.14990327 +0 0.09875720 +0 0.95347120 +0 0.5815 O( 121 GLY* 18) 3.60539631 +0 0.81541740 +0 1.79966530 +0 -0.6370 H( 122 GLY* 18) 5.55375397 +1 -1.58218519 +1 0.63552654 +1 0.1940 H( 123 GLY* 18) 5.43887714 +1 -0.98683961 +1 2.32693138 +1 0.2100 N( 124 ALA* 19) 3.61402559 +0 -0.03350210 +0 -0.30987950 +0 -0.4647 C( 125 ALA* 17) 8.90463008 +0 0.83679350 +0 0.35225540 +0 0.0080 C( 126 ALA* 17) 7.77603399 +0 -0.22098860 +0 0.51234780 +0 0.5601 O( 127 ALA* 17) 7.91259078 +0 -1.40594450 +0 0.19538540 +0 -0.6513 C( 128 ALA 17) 8.91081550 +0 1.32035440 +0 -1.09131660 +0 -0.5071 H( 129 ALA* 19) 4.06829150 +1 -0.60898538 +1 -1.04214930 +1 0.3254 H( 130 ALA* 17) 8.71154368 +1 1.70858986 +1 1.05549953 +1 0.1989 H( 131 ALA 17) 8.00662945 +1 1.89901406 +1 -1.32005503 +1 0.1719 H( 132 ALA 17) 9.77655633 +1 1.97686675 +1 -1.29974949 +1 0.2000 H( 133 ALA 17) 8.99311898 +1 0.49292351 +1 -1.80708376 +1 0.1661 N( 134 ALA* 8) 5.87078182 +0 -0.17634920 +0 5.97723780 +0 -0.4684 H( 135 ALA* 8) 6.06232036 +1 0.49141164 +1 6.74533640 +1 0.3228 H( 136 GLY* 18) 6.48429399 +1 1.22086476 +1 1.36751848 +1 0.3234 Tv( 137 ) 13.16966502 +0 0.50421220 +0 2.01783240 +0 Tv( 138 ) 1.21310059 +0 5.11397620 +0 -8.42688240 +0 Tv( 139 ) -1.25093827 +0 7.70643320 +0 4.57303950 +0