COMMENT mylbfgs> Energy for last cycle= -1035.8624467449 MAXMAX 0.3000000000 CONVERGE 0.0200000000 0.0000010000 PUSHOFF 2.0000000000 VALUES 1 EFSTEPS 1 STEPS ***** GRADIENTS 1 SUMMARY 1 UPDATES 1000 4 BFGSMIN BFGSCONV 0.0000010000 BFGSCONV 0.0000010000 BFGSTS 2000 5 50 0.0005000000 NOHESS POINTS N 258.7208980 432.2663086 234.7450996 H1 257.7790733 432.6174533 234.6400795 H2 258.8687762 431.5431991 234.0549450 H3 259.3577281 433.0218121 234.5359650 CA 258.9510810 431.7562092 236.1308378 HA 259.9807014 431.3942005 236.1936022 CB 258.8086871 432.9066388 237.1614698 HB 259.4453076 433.7333887 236.8417773 HB 257.7768645 433.2651348 237.1784442 CG 259.2254993 432.4964832 238.5875552 HG 258.5868627 431.6803423 238.9264818 HG 260.2570835 432.1411023 238.5741002 CD 259.1072166 433.6396996 239.6096113 HD 258.0968494 434.0518466 239.5766595 HD 259.2756958 433.2238495 240.6051738 CE 260.1312183 434.7576010 239.3584547 HE 261.1347062 434.3200262 239.3501448 HE 259.9486520 435.1979537 238.3734922 NZ 260.0533402 435.8152536 240.4012656 HZ 260.2396833 435.4400934 241.3215900 HZ 260.7329444 436.5444998 240.2287947 HZ 259.1405712 436.2498649 240.4199958 C 258.0274562 430.5627621 236.4332617 O 256.8651143 430.7454232 236.7962455 N 258.5227784 429.3262222 236.2799000 H 259.4960607 429.2284722 236.0142826 CA 257.7127039 428.0817978 236.3769327 HA 256.8569828 428.1864393 235.7069103 CB 258.5063304 426.8445858 235.9006409 HB 257.8477566 425.9782399 235.9659730 CG 258.9220237 426.9847093 234.4311641 HG 259.6474245 427.7886524 234.3063306 HG 259.3701335 426.0511912 234.0882383 HG 258.0440819 427.1926577 233.8182014 CG 259.7521538 426.5467005 236.7478289 HG 260.2490271 425.6553615 236.3623472 HG 260.4535814 427.3803815 236.7140075 HG 259.4703158 426.3543503 237.7830988 C 257.1283861 427.8178967 237.7725073 O 256.1058264 427.1463610 237.8962646 N 257.7234302 428.3879977 238.8246796 H 258.5844559 428.8997746 238.6578458 CA 257.2803309 428.2476681 240.2187257 HA 257.2539639 427.1852005 240.4664481 CB 258.2967954 428.9374690 241.1520720 HB 258.3920801 429.9930860 240.8916446 HB 257.8946776 428.8900387 242.1655881 CG 259.6911030 428.2741285 241.1893528 HG 260.1718041 428.5670340 242.1235846 HG 259.5752498 427.1898391 241.2133441 CD 260.6498159 428.6507613 240.0526160 OE 260.3403875 429.3945142 239.1290878 NE 261.8622283 428.1388136 240.0668406 HE 262.4960834 428.3859268 239.3208967 HE 262.1487883 427.5206694 240.8133185 C 255.8628155 428.8055372 240.4622959 O 255.1534160 428.3188999 241.3442541 N 255.4181101 429.7776865 239.6530507 H 256.0468629 430.1143077 238.9331419 CA 254.0805408 430.3963726 239.7382784 HA 253.9008454 430.6810970 240.7757168 CB 254.0451809 431.6837748 238.8737807 HB 254.2344754 431.3956287 237.8380906 CG 252.6671151 432.3706032 238.9053433 HG 252.7109832 433.3236810 238.3761079 HG 251.9241039 431.7473021 238.4090325 HG 252.3496059 432.5461956 239.9340102 CG 255.1418163 432.7045786 239.2688162 HG 256.1224280 432.2677505 239.0850189 HG 255.0602317 433.5732946 238.6138640 CD 255.1053403 433.1964382 240.7238077 HD 255.8936146 433.9347711 240.8715718 HD 254.1466410 433.6646955 240.9454211 HD 255.2770865 432.3666545 241.4092289 C 252.9558468 429.4120029 239.3658146 O 251.8355574 429.5437944 239.8577804 N 253.2430253 428.3631884 238.5845900 H 254.1876290 428.2689517 238.2303094 CA 252.2588230 427.3201340 238.2390250 HA 251.3978327 427.8034113 237.7763156 CB 252.8602700 426.3276983 237.2130861 HB 253.7351346 425.8622757 237.6695372 CG 251.8765866 425.1928618 236.8751796 HG 250.9118403 425.5986260 236.5681961 HG 252.2788319 424.5765855 236.0699225 HG 251.7307999 424.5513834 237.7435321 CG 253.3355614 427.0185279 235.9101138 HG 254.1309044 427.7253179 236.1444765 HG 253.7717358 426.2613980 235.2568936 CD 252.2566284 427.7703032 235.1168720 HD 251.4471354 427.0970714 234.8360100 HD 252.7009202 428.1774913 234.2082551 HD 251.8608939 428.5962065 235.7065678 C 251.7304733 426.6111354 239.4993602 O 250.5367951 426.3331258 239.5902539 N 252.5680561 426.4175058 240.5268970 H 253.5357048 426.6918241 240.4134677 CA 252.1387334 425.8615207 241.8196621 HA 251.6185089 424.9189411 241.6345156 CB 253.3745162 425.5702531 242.6924078 HB 253.8732512 426.5092956 242.9383211 HB 253.0543891 425.1146382 243.6308896 CG 254.3650663 424.6209982 242.0361672 OD 254.0392011 423.5050008 241.6578804 ND 255.6029960 425.0336589 241.8787204 HD 256.2701004 424.4037726 241.4574564 HD 255.8731288 425.9523396 242.1971021 C 251.1572580 426.7791946 242.5744674 O 250.3178008 426.2809306 243.3245389 N 251.2570724 428.1055541 242.3907321 H 251.9787857 428.4318755 241.7581789 CA 250.3629547 429.1242716 242.9827843 HA 250.1100370 428.8384498 244.0023591 CB 251.0798023 430.4856575 243.0546954 HB 251.3329765 430.8287397 242.0511511 HB 250.3941085 431.2118951 243.4955456 CG 252.3543152 430.4342241 243.9139671 HG 252.1070014 430.0353505 244.8992015 HG 253.0887118 429.7797777 243.4421863 CD 252.9636440 431.8335246 244.0760954 HD 253.1926895 432.2447906 243.0910744 HD 252.2402028 432.4833529 244.5730156 CE 254.2473112 431.7615953 244.9144264 HE 254.0137100 431.2938799 245.8761712 HE 254.9706075 431.1219885 244.3979664 NZ 254.8315364 433.1120753 245.1394298 HZ 254.1874349 433.7147590 245.6357565 HZ 255.6791311 433.0549491 245.6900751 HZ 255.0677879 433.5650042 244.2662225 C 249.0297678 429.2498981 242.2337334 O 248.0007447 429.5110063 242.8620853 N 249.0345909 429.0286040 240.9122736 H 249.9415061 428.9197475 240.4713065 CA 247.8213772 428.9079513 240.0762478 HA 247.1430236 429.7332567 240.3040094 CB 248.2002824 428.9870113 238.5865493 HB 248.9782202 428.2549843 238.3642585 HB 247.3204990 428.7407531 237.9888479 CG 248.6796721 430.3910688 238.1845175 HG 247.8834269 431.1061091 238.3932705 HG 249.5585368 430.6633884 238.7693118 CD 249.0379437 430.4370619 236.6908676 HD 249.8415139 429.7225782 236.5066826 HD 248.1750665 430.1360700 236.0933976 CE 249.5169361 431.8246435 236.2359825 HE 250.3216445 432.1587953 236.8974314 HE 249.9359363 431.7275409 235.2294879 NZ 248.4186491 432.8296352 236.2148199 HZ 247.6681694 432.5411136 235.6009760 HZ 248.0299093 432.9800902 237.1358503 HZ 248.7540872 433.7233220 235.8791325 C 247.0488752 427.6138235 240.3727519 O 245.8242175 427.6452688 240.5122439 N 247.7657675 426.4950345 240.5058448 H 248.7594938 426.5610358 240.3200978 CA 247.2554740 425.2112190 241.0061243 HA 246.2824385 425.0125001 240.5547596 CB 248.2328528 424.0878045 240.5886176 HB 249.2132970 424.3134072 241.0112994 HB 247.9010360 423.1428874 241.0200515 CG 248.3817114 423.8756235 239.0676828 HG 248.6776163 424.8050182 238.5841479 CD 249.4662303 422.8295781 238.8080072 HD 249.1827342 421.8740877 239.2501586 HD 249.6073169 422.7031365 237.7344804 HD 250.4066721 423.1626853 239.2458488 CD 247.0850716 423.3845717 238.4196791 HD 247.2569249 423.1826535 237.3621231 HD 246.7414678 422.4721444 238.9079355 HD 246.3147508 424.1507110 238.4975571 C 247.0352965 425.2290499 242.5357485 O 247.3020691 426.2174127 243.2229876 N 246.5491682 424.1118586 243.0810169 H 246.3351627 423.3315197 242.4716098 CA 246.4148404 423.8768547 244.5263055 HA 246.1421548 424.8217365 244.9980508 CB 245.2629564 422.8885215 244.7984704 HB 245.1423179 422.7919957 245.8792022 HB 244.3423954 423.3313430 244.4132263 CG 245.4095353 421.4778226 244.1878312 OD 246.2885595 421.2390614 243.3250164 OD 244.6062887 420.5907260 244.5669187 C 247.7176064 423.4021378 245.2103783 O 247.7792592 423.3821226 246.4413603 N 248.7637126 423.0513203 244.4489669 H 248.6285517 423.0887634 243.4494076 CA 250.0097795 422.4420305 244.9521541 HA 249.7586430 421.5156005 245.4706884 CB 250.9324138 422.1132045 243.7596884 HB 251.1871967 423.0467585 243.2551450 HB 251.8592138 421.6873960 244.1492124 CG 250.3524674 421.1379871 242.7153138 HG 249.4360116 421.5528858 242.2968964 CD 251.3535984 420.9574122 241.5745467 HD 250.9295295 420.3065894 240.8097500 HD 251.5771786 421.9245001 241.1246238 HD 252.2778464 420.5180597 241.9508076 CD 250.0489294 419.7601880 243.3070089 HD 249.2543965 419.8411051 244.0478730 HD 249.7098628 419.0879115 242.5187082 HD 250.9424419 419.3459088 243.7746198 C 250.7605996 423.3208972 245.9674125 O 251.3632715 422.8137736 246.9130149 N 250.6784341 424.6438192 245.8222593 H 250.1841521 424.9925492 245.0090827 CA 251.2455864 425.6253370 246.7643009 HA 252.3218126 425.4622606 246.8208897 CB 251.0217754 427.0438766 246.2311301 HB 251.2670287 427.7704554 247.0064283 HB 251.6815608 427.2200032 245.3810393 OG 249.6748328 427.2123601 245.8278596 HG 249.6051330 426.9049775 244.9050701 C 250.6937341 425.5112094 248.1947196 O 251.4079116 425.8395073 249.1407745 N 249.4810680 424.9800722 248.3979140 H 248.9326748 424.7048199 247.5896461 CA 248.9583043 424.6900580 249.7425874 HA 249.0617750 425.5852083 250.3595840 CB 247.4651720 424.3275669 249.6614011 HB 247.3394716 423.4152469 249.0771222 HB 247.0964455 424.1195706 250.6662788 CG 246.6006671 425.4323479 249.0800482 OD 246.3431199 426.4498834 249.7052598 ND 246.1246805 425.2667277 247.8694035 HD 245.5169731 425.9746336 247.4885142 HD 246.3971998 424.4432477 247.3458230 C 249.7458367 423.5617915 250.4396355 O 249.9390880 423.6080655 251.6542478 N 250.2296873 422.5740785 249.6736419 H 250.0425439 422.6140003 248.6786705 CA 251.0613078 421.4574376 250.1664267 HA 250.6629365 421.1235276 251.1255840 CB 251.0044971 420.2580814 249.1917098 HB 251.4300314 420.5538978 248.2340283 CG 251.7997831 419.0510187 249.7057376 HG 251.4320228 418.7497691 250.6874681 HG 251.6944217 418.2153648 249.0128884 HG 252.8594950 419.2955844 249.7759934 CG 249.5595195 419.7950249 248.9520286 HG 249.0907322 419.5259744 249.8994059 HG 248.9790747 420.5847629 248.4751358 HG 249.5526769 418.9282021 248.2902966 C 252.5117769 421.9044911 250.4030760 O 253.1280975 421.5076886 251.3938531 N 253.0511642 422.7635807 249.5266328 H 252.5078483 423.0039348 248.7050956 CA 254.3972426 423.3443586 249.6756283 HA 255.1019053 422.5386823 249.8850826 CB 254.8168331 424.0346679 248.3640492 HB 254.0887691 424.8113915 248.1307987 HB 255.7796245 424.5260046 248.5136102 CG 254.9328795 423.0884543 247.1524604 HG 253.9796556 422.5885028 246.9873134 HG 255.1414048 423.6871879 246.2652471 CD 256.0318848 422.0272122 247.2730306 OE 256.9549063 422.1046409 248.0759393 NE 255.9856070 420.9877804 246.4646006 HE 256.7107285 420.2883894 246.5368432 HE 255.2412052 420.8985888 245.7877727 C 254.4994307 424.3430026 250.8480255 O 255.5567010 424.4595501 251.4721266 N 253.4101780 425.0548849 251.1599592 H 252.5971992 424.9503384 250.5647114 CA 253.3159841 426.0061682 252.2771710 HA 254.1104960 426.7433564 252.1624040 CB 251.9808104 426.7448245 252.1906496 HB 251.9408016 427.3089557 251.2583340 HB 251.1631342 426.0229108 252.2035310 OG 251.8304984 427.6325350 253.2781054 HG 250.9865370 428.1085969 253.1342456 C 253.4703760 425.3508391 253.6619308 O 253.0411524 424.2147241 253.8871393 N 254.0476215 426.0969915 254.6163312 H 254.3194254 427.0383739 254.3619367 CA 254.3017397 425.6569206 256.0021478 HA 254.8106138 424.6910452 255.9737054 CB 255.2444613 426.6838528 256.6574886 HB 256.1213237 426.7865855 256.0192692 HB 254.7475436 427.6553017 256.7056071 CG 255.6991914 426.2860312 258.0749111 HG 254.8428354 426.3408796 258.7480018 HG 256.0708687 425.2600958 258.0704866 CD 256.7953166 427.2203628 258.6124214 HD 256.4889209 428.2552287 258.4461911 HD 256.9051763 427.0622569 259.6867115 CE 258.1450313 426.9481808 257.9311671 HE 258.5618187 426.0125215 258.3163457 HE 257.9783980 426.8129166 256.8609974 NZ 259.1027202 428.0637243 258.1342972 HZ 259.4466442 428.1062125 259.0836543 HZ 259.8907435 427.9761288 257.4907991 HZ 258.6724299 428.9541466 257.8965621 C 253.0165871 425.4589042 256.8198690 O 252.9475599 424.5447124 257.6435139 N 251.9990316 426.2912316 256.5786562 H 252.1454373 427.0099184 255.8833418 CA 250.7460293 426.3198275 257.3528197 HA 250.9160608 425.8175289 258.3071959 CB 250.3827602 427.7802391 257.6746725 HB 250.1034159 428.2989986 256.7574370 HB 249.5212242 427.7935290 258.3466421 SG 251.7749283 428.6378584 258.4784182 HG 251.1286373 429.7822930 258.7478736 C 249.5726521 425.5661910 256.6855993 O 248.4332704 425.6624600 257.1491001 N 249.8183029 424.8445925 255.5832917 H 250.7754385 424.7675725 255.2655449 CA 248.7867574 424.1102829 254.8312071 HA 249.2814544 423.3826513 254.1884405 HA 248.1540272 423.5616456 255.5299095 C 247.8798242 424.9829619 253.9451675 O 246.8406542 424.5102204 253.4791247 N 248.2493710 426.2504380 253.7173934 H 249.1095436 426.5658478 254.1423220 CA 247.5082404 427.2244413 252.8988336 HA 246.8858126 426.6896575 252.1824553 CB 246.5821436 428.0641571 253.7865357 HB 245.8544100 427.4079158 254.2674951 HB 247.1726549 428.5610945 254.5591420 OG 245.9041776 429.0403033 253.0116731 HG 245.2753355 429.4982327 253.5912821 C 248.4698207 428.1249251 252.1231161 O 249.4511205 428.6175474 252.6886732 N 248.2243716 428.3401780 250.8256696 H 247.3956219 427.9062462 250.4248293 CA 249.1580157 429.0344238 249.9172180 HA 250.1362765 428.5641743 250.0397960 CB 248.7463184 428.8049107 248.4550980 HB 249.5553325 429.1697037 247.8207128 HB 248.6521661 427.7310288 248.2935147 CG 247.4437089 429.4848636 248.0034041 HG 246.6109556 429.1391038 248.6166964 HG 247.5401183 430.5664816 248.1051438 CD 247.1791013 429.1333342 246.5307525 HD 248.0409339 429.4366194 245.9329079 HD 247.0523288 428.0526859 246.4400932 CE 245.9325479 429.8363718 245.9845924 HE 245.0697470 429.5662253 246.6014573 HE 246.0781552 430.9182173 246.0633985 NZ 245.6858007 429.4595329 244.5661899 HZ 246.5004146 429.6495476 243.9849577 HZ 245.4802266 428.4732352 244.4769822 HZ 244.9030857 429.9739743 244.1831514 C 249.3868789 430.5187772 250.2295145 O 250.3827614 431.0832530 249.7835728 N 248.5422357 431.1303978 251.0601657 H 247.7346557 430.6114148 251.3724389 CA 248.7730556 432.4781322 251.6076226 HA 248.9227872 433.1741051 250.7801761 CB 247.5386913 432.9361223 252.4046400 HB 247.3574372 432.2181492 253.2075299 HB 247.7664440 433.8978447 252.8679767 CG 246.2509967 433.1046653 251.5744098 OD 245.1558097 433.1529467 252.1861594 OD 246.3094593 433.2351557 250.3269741 C 250.0313449 432.5534405 252.5010306 O 250.6512400 433.6140451 252.6106147 N 250.4333010 431.4308555 253.1144150 H 249.8656879 430.5988256 252.9899969 CA 251.6004581 431.3199969 253.9985445 HA 251.8678463 432.3198799 254.3461602 CB 251.2080304 430.4981504 255.2404140 HB 250.8869230 429.5046669 254.9350642 HB 252.0773723 430.3856962 255.8891867 CG 250.0948378 431.1413932 256.0492819 OD 248.9278054 430.7884761 255.9452118 ND 250.4209674 432.0973862 256.8893452 HD 249.6945138 432.5343214 257.4355534 HD 251.3899158 432.3918225 256.9625547 C 252.8716805 430.7716121 253.3124474 O 253.8680349 430.5257990 253.9915615 N 252.8937684 430.5888782 251.9824766 H 252.0645503 430.8134734 251.4458756 CA 254.0678047 430.0248343 251.2772333 HA 254.3123225 429.0922391 251.7866969 CB 253.7020016 429.6659155 249.8180989 HB 252.7355250 429.1591707 249.8398407 CG 253.5692489 430.9145677 248.9258544 HG 253.0983353 430.6450823 247.9802782 HG 252.9415967 431.6632410 249.4093227 HG 254.5487099 431.3513382 248.7243990 CG 254.7342607 428.6762973 249.2309667 HG 255.6760112 429.1914546 249.0385127 HG 254.9238493 427.8871678 249.9601577 CD 254.2718604 427.9982015 247.9362191 HD 255.0297909 427.2839648 247.6132227 HD 253.3401416 427.4653774 248.1166188 HD 254.1273335 428.7350996 247.1464012 C 255.3245456 430.9195373 251.3815501 O 256.4518157 430.4258794 251.3273014 N 255.1407582 432.2272674 251.6217204 H 254.1869477 432.5645674 251.6132966 CA 256.2100595 433.1955461 251.9372448 HA 256.9657863 433.1537325 251.1500686 CB 255.5743647 434.6003576 251.9378877 HB 255.0307108 434.7333683 251.0002561 HB 254.8590650 434.6729447 252.7599934 CG 256.5984439 435.7400188 252.0617922 HG 257.0914505 435.6860082 253.0327049 HG 257.3476297 435.6367177 251.2752134 CD 255.9176549 437.1095624 251.9336473 HD 255.4294224 437.1810202 250.9597035 HD 255.1659988 437.2138866 252.7186720 CE 256.9583881 438.2286645 252.0678546 HE 257.4536857 438.1346716 253.0391559 HE 257.7174762 438.0983646 251.2904404 NZ 256.3366495 439.5736091 251.9458627 HZ 255.8865429 439.6910692 251.0482756 HZ 255.6425680 439.7254412 252.6650394 HZ 257.0315744 440.3029289 252.0351689 C 256.9270579 432.8963737 253.2686337 O 258.0917316 433.2592638 253.4394687 N 256.2444374 432.2317172 254.2067722 H 255.3082051 431.9248184 253.9742446 CA 256.7155604 431.9411357 255.5730840 HA 257.3897846 432.7398208 255.8883948 CB 255.5053326 431.9442331 256.5296533 HB 254.8937971 431.0637745 256.3324570 HB 255.8702473 431.8631675 257.5540715 CG 254.6200331 433.1735200 256.4519475 ND 253.2617489 433.2143872 256.7921102 CE 252.8755783 434.4931318 256.6267366 HE 251.8749706 434.8720676 256.8087557 NE 253.9097103 435.2452850 256.2154711 HE 253.8710784 436.2448878 256.0395700 CD 255.0194235 434.4361565 256.1108311 HD 256.0195804 434.7412764 255.8278401 C 257.5253650 430.6335313 255.6942562 O 257.9657767 430.2889452 256.7954382 N 257.7230675 429.9013407 254.5865233 H 257.3253635 430.2591510 253.7296224 CA 258.5328043 428.6640678 254.4859733 HA 258.1852527 427.9603382 255.2338394 CB 258.3359608 428.0011360 253.1094263 HB 258.5548325 428.7284434 252.3246455 CG 259.2447046 426.7808447 252.9121804 HG 259.0186229 426.3012891 251.9593577 HG 260.2906115 427.0856253 252.8952169 HG 259.0919705 426.0625991 253.7182170 CG 256.8884080 427.5133157 252.9507913 HG 256.6855878 426.7120683 253.6604735 HG 256.1874112 428.3290683 253.1184271 HG 256.7400658 427.1344681 251.9392468 C 260.0142760 428.9229287 254.7885077 O 260.6456901 429.7516632 254.0917571 OX 260.5339450 428.3052889 255.7481374