COMMENT mylbfgs> Energy for last cycle= -1033.8047372954 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 257.1134317 433.2708947 232.5960556 H1 256.1042537 433.3200136 232.6178212 H2 257.3807483 432.4946025 232.0070379 H3 257.4548775 434.1156543 232.1603556 CA 257.6727296 433.1302781 233.9746838 HA 258.7623075 433.0866662 233.8973386 CB 257.3257304 434.3774363 234.8292724 HB 257.6320668 435.2673071 234.2767303 HB 256.2456615 434.4336639 234.9833206 CG 258.0334653 434.3886969 236.1985023 HG 257.7271855 433.5102953 236.7671584 HG 259.1129589 434.3394286 236.0472584 CD 257.7064881 435.6311616 237.0439688 HD 256.6234535 435.7294206 237.1395346 HD 258.1266061 435.4834307 238.0410246 CE 258.2924954 436.9186635 236.4438803 HE 259.3713395 436.7864576 236.3130652 HE 257.8525795 437.0878609 235.4563469 NZ 258.0329686 438.0956191 237.3153616 HZ 258.4474113 437.9757567 238.2298517 HZ 258.4251067 438.9371683 236.9136672 HZ 257.0418913 438.2524411 237.4398339 C 257.2071742 431.8132414 234.6206806 O 256.1066562 431.7377809 235.1678646 N 258.0291448 430.7554937 234.5620755 H 258.9389083 430.8773780 234.1321885 CA 257.6593299 429.3830572 235.0025038 HA 256.7288129 429.1098861 234.5008644 CB 258.7192859 428.3414962 234.5796042 HB 258.3721450 427.3598276 234.9026722 CG 258.8658870 428.2880485 233.0540055 HG 259.2865981 429.2174621 232.6702043 HG 259.5260142 427.4641652 232.7796091 HG 257.8907785 428.1173192 232.5960183 CG 260.1007584 428.5762715 235.2080074 HG 260.7879790 427.7967060 234.8764144 HG 260.5024181 429.5455409 234.9124719 HG 260.0364337 428.5287932 236.2951160 C 257.3814254 429.2595860 236.5079712 O 256.6371123 428.3753691 236.9276881 N 257.9146716 430.1730032 237.3249297 H 258.5488019 430.8539329 236.9186264 CA 257.7280008 430.2105591 238.7819144 HA 258.0517169 429.2537718 239.1951075 CB 258.6124999 431.3219994 239.3837754 HB 258.3507765 432.2886014 238.9498803 HB 258.3889288 431.3760802 240.4506135 CG 260.1320155 431.0779825 239.2539202 HG 260.6290399 431.6706552 240.0229060 HG 260.3494222 430.0301276 239.4646265 CD 260.7658159 431.4612663 237.9105991 OE 260.1224020 431.8918933 236.9605622 NE 262.0655839 431.3084334 237.7706081 HE 262.4861550 431.5610705 236.8882264 HE 262.6249748 430.9540887 238.5341698 C 256.2564158 430.4096446 239.2011845 O 255.8612533 429.9739618 240.2835981 N 255.4254032 431.0095993 238.3368635 H 255.8113905 431.3299552 237.4563152 CA 253.9868197 431.2349775 238.5771563 HA 253.8697740 431.6768870 239.5673270 CB 253.4379892 432.2424824 237.5338315 HB 253.5839219 431.8090998 236.5427050 CG 251.9273355 432.4894753 237.6974238 HG 251.6008957 433.2796953 237.0196317 HG 251.3726183 431.5854106 237.4501950 HG 251.6943849 432.7772651 238.7234979 CG 254.1907168 433.5965691 237.5541153 HG 255.2326708 433.4324575 237.2826862 HG 253.7655481 434.2415453 236.7837256 CD 254.1610242 434.3598343 238.8873499 HD 254.6873090 435.3070974 238.7686991 HD 253.1341142 434.5697325 239.1854319 HD 254.6597027 433.7836619 239.6665538 C 253.1846483 429.9195538 238.6027717 O 252.1585566 429.8394292 239.2777780 N 253.6717071 428.8479576 237.9634032 H 254.5402695 428.9451591 237.4506920 CA 253.0257054 427.5214361 237.9989342 HA 252.0041719 427.6288548 237.6348453 CB 253.7670197 426.5332579 237.0644944 HB 254.7989559 426.4559560 237.4100841 CG 253.1658611 425.1176984 237.1379421 HG 252.0894757 425.1477860 236.9645004 HG 253.6317086 424.4747208 236.3898884 HG 253.3542490 424.6791433 238.1175656 CG 253.8110596 427.0125252 235.5917863 HG 254.3443584 427.9610049 235.5354509 HG 254.3899935 426.2923197 235.0118486 CD 252.4499721 427.1949806 234.9040148 HD 251.8938961 426.2578686 234.8989026 HD 252.6111332 427.5083108 233.8722056 HD 251.8691509 427.9641549 235.4111523 C 252.9212451 426.9899118 239.4403197 O 251.8987288 426.4157688 239.8115712 N 253.9137446 427.2687928 240.2949352 H 254.7176376 427.7735376 239.9457649 CA 253.8758911 426.9061138 241.7186573 HA 253.6902905 425.8323971 241.7975593 CB 255.2419464 427.2085850 242.3609943 HB 255.4206487 428.2841145 242.3369134 HB 255.2210871 426.9042071 243.4080038 CG 256.3993981 426.4807118 241.6939286 OD 256.3805540 425.2733881 241.4941357 ND 257.4438492 427.1886558 241.3247457 HD 258.2243828 426.7103061 240.8993832 HD 257.4639300 428.1830295 241.4958529 C 252.7439580 427.6187984 242.4883995 O 252.1792382 427.0400312 243.4162777 N 252.3862098 428.8518846 242.0945308 H 252.8931410 429.2606066 241.3187395 CA 251.2610605 429.6214148 242.6648957 HA 251.2390649 429.4705870 243.7466213 CB 251.4555784 431.1259920 242.3934569 HB 251.4465905 431.3132974 241.3189424 HB 250.6161762 431.6661439 242.8356412 CG 252.7599341 431.6773553 242.9924494 HG 252.7878719 431.4490568 244.0591181 HG 253.6159303 431.2057426 242.5075562 CD 252.8544890 433.1969912 242.7992388 HD 252.8242939 433.4301002 241.7330169 HD 252.0058515 433.6747129 243.2930794 CE 254.1618324 433.7242308 243.4050834 HE 254.2060793 433.4256002 244.4572316 HE 255.0051749 433.2552444 242.8883882 NZ 254.2590943 435.2048494 243.2992991 HZ 253.5003719 435.6588750 243.7907265 HZ 255.1238767 435.5404576 243.7035277 HZ 254.2335344 435.5115784 242.3361945 C 249.8988247 429.1553117 242.1327616 O 248.9062239 429.2054523 242.8638188 N 249.8443891 428.6945987 240.8758432 H 250.6930088 428.7730330 240.3260443 CA 248.6382740 428.1369021 240.2291789 HA 247.7813369 428.7718575 240.4654845 CB 248.8251580 428.1327310 238.7015049 HB 249.7829796 427.6769991 238.4476138 HB 248.0328107 427.5318174 238.2508412 CG 248.7438798 429.5500942 238.1120929 HG 247.7609114 429.9641381 238.3381104 HG 249.5038113 430.1856953 238.5673581 CD 248.9567068 429.5240814 236.5903487 HD 249.9716090 429.1763271 236.3917521 HD 248.2613627 428.8197147 236.1293311 CE 248.7862497 430.9074230 235.9423097 HE 249.3980314 431.6343792 236.4844813 HE 249.1671985 430.8532524 234.9176259 NZ 247.3660193 431.3534659 235.9136537 HZ 246.7848989 430.6984086 235.4072490 HZ 246.9856339 431.4550920 236.8447740 HZ 247.2790238 432.2501179 235.4528488 C 248.2742457 426.7320456 240.7317512 O 247.0875888 426.4350139 240.8835537 N 249.2662532 425.8803547 241.0103777 H 250.2129450 426.1808773 240.8099260 CA 249.0665988 424.5341679 241.5671956 HA 248.3418716 424.0079754 240.9448337 CB 250.3959155 423.7517737 241.5495604 HB 251.1719552 424.3885975 241.9785605 HB 250.3022706 422.8755905 242.1938246 CG 250.8443590 423.2766387 240.1535265 HG 250.7823357 424.0973355 239.4410734 CD 252.2939172 422.7930816 240.2172321 HD 252.3850019 421.9688420 240.9252906 HD 252.6155004 422.4584055 239.2309393 HD 252.9391617 423.6126091 240.5337849 CD 249.9837861 422.1197340 239.6385071 HD 250.3592665 421.7867225 238.6705612 HD 250.0141052 421.2854042 240.3400900 HD 248.9527362 422.4451607 239.5087484 C 248.4942933 424.5857161 242.9944735 O 249.0549655 425.2301122 243.8840976 N 247.4071008 423.8492105 243.2358801 H 247.0069783 423.3199128 242.4728079 CA 246.7448708 423.7590236 244.5485247 HA 246.6231382 424.7765436 244.9235943 CB 245.3305633 423.1606491 244.4112256 HB 244.8510067 423.2018671 245.3911722 HB 244.7554902 423.8090683 243.7473117 CG 245.2302327 421.7153026 243.8770571 OD 246.2329403 421.1298430 243.4029537 OD 244.1075316 421.1552510 243.9193105 C 247.5703020 423.0010453 245.6090053 O 247.3493077 423.1943089 246.8072562 N 248.5732314 422.2176673 245.1908492 H 248.6470617 422.0702008 244.1937422 CA 249.5399514 421.5348710 246.0646392 HA 248.9934077 420.8908860 246.7548748 CB 250.4812120 420.6666037 245.2047051 HB 251.0225166 421.3222099 244.5196695 HB 251.2169626 420.2001096 245.8627181 CG 249.7949665 419.5573485 244.3823679 HG 249.0572633 419.9992617 243.7135340 CD 250.8384692 418.8389559 243.5257041 HD 250.3537102 418.0747532 242.9176364 HD 251.3245007 419.5545201 242.8618199 HD 251.5900445 418.3703144 244.1618987 CD 249.1047384 418.5178402 245.2688495 HD 248.2821413 418.9803052 245.8129162 HD 248.6955870 417.7196519 244.6492687 HD 249.8173231 418.0947771 245.9773600 C 250.3618952 422.5079760 246.9283578 O 250.8449649 422.1287494 247.9934176 N 250.4667631 423.7789073 246.5302193 H 250.0529408 424.0288306 245.6415226 CA 251.0894899 424.8476890 247.3290385 HA 252.1300965 424.5780777 247.5122084 CB 251.0831914 426.1519681 246.5239249 HB 251.5219175 426.9485535 247.1266205 HB 251.6963669 426.0168353 245.6344838 OG 249.7696603 426.5208487 246.1404605 HG 249.5766602 426.1162644 245.2704136 C 250.4198866 425.0518506 248.6999883 O 251.0985562 425.3956542 249.6679558 N 249.1205483 424.7552053 248.8356120 H 248.6084275 424.4722778 248.0073767 CA 248.4239836 424.7496160 250.1301982 HA 248.6315004 425.6897709 250.6450600 CB 246.9065675 424.6456373 249.8960493 HB 246.6732714 423.6964550 249.4115509 HB 246.3970945 424.6510194 250.8601143 CG 246.3415723 425.7907093 249.0737207 OD 246.2068305 426.9131535 249.5389469 ND 245.9967208 425.5448739 247.8311947 HD 245.5906173 426.2892370 247.2868469 HD 246.1654864 424.6230900 247.4432475 C 248.9032840 423.6080630 251.0506931 O 248.9779364 423.7889277 252.2655637 N 249.2538984 422.4496547 250.4759929 H 249.1871335 422.3876768 249.4679840 CA 249.7747814 421.2697894 251.1967780 HA 249.2139586 421.1532473 252.1252410 CB 249.5726640 419.9842001 250.3607206 HB 250.1487153 420.0609875 249.4397831 CG 250.0401610 418.7257488 251.1031112 HG 249.5159592 418.6353379 252.0553828 HG 249.8370066 417.8414258 250.4979895 HG 251.1140565 418.7676898 251.2840572 CG 248.0969276 419.7814380 249.9852999 HG 247.4847400 419.7339610 250.8867999 HG 247.7458940 420.5987180 249.3554214 HG 247.9811147 418.8531213 249.4246998 C 251.2531097 421.4514092 251.5735374 O 251.6610628 421.0865550 252.6778125 N 252.0526807 422.0537600 250.6829947 H 251.6646913 422.2683914 249.7698374 CA 253.4626307 422.3915630 250.9378693 HA 253.9691859 421.5074963 251.3267422 CB 254.1400143 422.8101625 249.6193128 HB 253.5698578 423.6284982 249.1779425 HB 255.1404687 423.1888610 249.8347738 CG 254.2576975 421.6756547 248.5823306 HG 253.2723920 421.2563264 248.3841984 HG 254.6229135 422.1011732 247.6471903 CD 255.2034190 420.5376402 248.9811536 OE 255.9967752 420.6165463 249.9125145 NE 255.1658544 419.4232422 248.2789710 HE 255.7902980 418.6712952 248.5335681 HE 254.5277106 419.3307981 247.5013018 C 253.6321278 423.5047842 251.9917069 O 254.6137731 423.5057770 252.7381674 N 252.6786474 424.4404116 252.0723118 H 251.9319257 424.4088490 251.3894361 CA 252.6442844 425.5161644 253.0735606 HA 253.5786026 426.0727000 253.0050425 CB 251.5051468 426.4765464 252.7363162 HB 251.6902468 426.9289193 251.7616205 HB 250.5635241 425.9275631 252.7003498 OG 251.4102206 427.4917081 253.7120172 HG 250.6754241 428.0777246 253.4350321 C 252.4990431 425.0069214 254.5196571 O 251.8200418 424.0097956 254.7849001 N 253.1071931 425.7286403 255.4737101 H 253.5952788 426.5645761 255.1773612 CA 253.1156609 425.3981151 256.9123540 HA 253.4239799 424.3568850 257.0283474 CB 254.1656128 426.2940175 257.5962572 HB 255.1103925 426.1624985 257.0699255 HB 253.8697629 427.3409656 257.4997063 CG 254.3721566 425.9701866 259.0884878 HG 253.4794766 426.2676791 259.6399300 HG 254.5171591 424.8964597 259.2182049 CD 255.5771860 426.7192472 259.6801291 HD 255.5202135 427.7688099 259.3840920 HD 255.5325722 426.6655744 260.7693001 CE 256.9025905 426.1027729 259.2077341 HE 257.0637207 425.1524862 259.7259286 HE 256.8277255 425.8821328 258.1414051 NZ 258.0502610 427.0163699 259.4336869 HZ 258.2891234 427.0977177 260.4123000 HZ 258.8665421 426.6966758 258.9100182 HZ 257.8509062 427.9419921 259.0622335 C 251.7352422 425.5283802 257.5735423 O 251.4003000 424.7369013 258.4568962 N 250.9313443 426.5015479 257.1345449 H 251.2897075 427.1020758 256.4051067 CA 249.6310757 426.8416885 257.7375705 HA 249.5998913 426.4316298 258.7489844 CB 249.5204243 428.3706910 257.8715538 HB 249.4521042 428.8218210 256.8812692 HB 248.6070949 428.6157461 258.4190041 SG 250.9513464 429.0505059 258.7714972 HG 250.5121899 430.3161283 258.8449988 C 248.4133737 426.2359456 257.0023632 O 247.2704507 426.5852217 257.3090974 N 248.6322860 425.3600227 256.0118987 H 249.5855058 425.0790130 255.8234337 CA 247.5651022 424.7399539 255.2081433 HA 247.9770564 423.8662782 254.7036923 HA 246.7684236 424.3979668 255.8698519 C 246.9414899 425.6524970 254.1368122 O 245.8904741 425.3198224 253.5841859 N 247.5655233 426.8013952 253.8452329 H 248.4169634 427.0064143 254.3481497 CA 247.1229129 427.7883496 252.8466576 HA 246.5083731 427.2891314 252.0977499 CB 246.2628110 428.8671281 253.5150943 HB 245.3770234 428.4008437 253.9504667 HB 246.8360182 429.3461770 254.3116913 OG 245.8678784 429.8442635 252.5655547 HG 245.2715431 430.4680461 253.0087430 C 248.3248860 428.4168158 252.1408384 O 249.3059211 428.7867392 252.7939859 N 248.2852498 428.5208973 250.8077677 H 247.4392955 428.2067736 250.3372698 CA 249.4452577 428.8927804 249.9735681 HA 250.2637810 428.2167457 250.2297282 CB 249.1191666 428.6498750 248.4918807 HB 250.0437871 428.7446131 247.9203359 HB 248.7614756 427.6259456 248.3836301 CG 248.0772424 429.6056380 247.8887587 HG 247.1487427 429.5496141 248.4582521 HG 248.4566119 430.6275627 247.9250941 CD 247.8005185 429.2236802 246.4279014 HD 248.7411582 429.2180931 245.8733159 HD 247.3656698 428.2228630 246.3953699 CE 246.8403810 430.2239788 245.7747176 HE 245.9151673 430.2649572 246.3581024 HE 247.2997941 431.2169733 245.8027183 NZ 246.5402271 429.8448974 244.3683823 HZ 247.3956854 429.7314396 243.8276101 HZ 246.0323538 428.9715747 244.3236095 HZ 245.9748309 430.5509632 243.9145475 C 249.9918555 430.3056439 250.2144016 O 251.1557007 430.5622246 249.9167196 N 249.2076511 431.1951315 250.8242717 H 248.2591054 430.9184283 251.0302092 CA 249.6655119 432.5292772 251.2488358 HA 250.0556133 433.0601202 250.3785237 CB 248.4807813 433.3339836 251.8123367 HB 248.0575249 432.7843762 252.6560009 HB 248.8613069 434.2828134 252.1949520 CG 247.3624344 433.6474619 250.7989386 OD 246.2452753 434.0067035 251.2448820 OD 247.5847927 433.5853848 249.5648385 C 250.8020911 432.4692485 252.2927785 O 251.6294296 433.3814104 252.3620520 N 250.8729312 431.3865628 253.0799710 H 250.1493629 430.6826612 252.9766794 CA 251.8992868 431.1530922 254.1030439 HA 252.3299905 432.1159226 254.3851529 CB 251.2268388 430.5730974 255.3613035 HB 250.7439910 429.6296753 255.1168479 HB 251.9862219 430.3757555 256.1186883 CG 250.1900212 431.5069612 255.9620347 OD 248.9926392 431.3737057 255.7476660 ND 250.6144830 432.4753313 256.7417714 HD 249.9393425 433.1042320 257.1487150 HD 251.6102794 432.5875633 256.9055393 C 253.0931743 430.2957925 253.6242124 O 253.9421586 429.9328112 254.4381834 N 253.2138714 429.9720686 252.3263680 H 252.5066571 430.2920588 251.6740402 CA 254.3101862 429.1154954 251.8187270 HA 254.2991352 428.2105319 252.4263723 CB 254.0316603 428.6914674 250.3573325 HB 252.9762191 428.4218309 250.2907571 CG 254.2983760 429.8340246 249.3590618 HG 253.8939271 429.5741468 248.3807079 HG 253.8089284 430.7498861 249.6899567 HG 255.3689508 430.0185321 249.2597139 CG 254.8506455 427.4317238 249.9950856 HG 255.9099076 427.6820959 249.9291866 HG 254.7266333 426.6906881 250.7860535 CD 254.4195427 426.7732684 248.6788980 HD 254.9770222 425.8466135 248.5399488 HD 253.3555514 426.5448515 248.7117061 HD 254.6253717 427.4330997 247.8363333 C 255.7088041 429.7476450 252.0048736 O 256.7063047 429.0359700 252.1327137 N 255.7807113 431.0840906 252.1078619 H 254.9255075 431.6016254 251.9521729 CA 256.9926701 431.8485191 252.4640045 HA 257.8007411 431.5603837 251.7883663 CB 256.6767209 433.3420882 252.2470399 HB 256.2742127 433.4666834 251.2396129 HB 255.9127697 433.6575769 252.9609122 CG 257.9036990 434.2574049 252.3873179 HG 258.2700294 434.2248068 253.4136565 HG 258.6905330 433.9084556 251.7166418 CD 257.5514424 435.7099689 252.0389588 HD 257.1937331 435.7582351 251.0085439 HD 256.7629343 436.0606118 252.7078559 CE 258.7898271 436.6021972 252.1933054 HE 259.1499159 436.5299851 253.2241759 HE 259.5790421 436.2256000 251.5353646 NZ 258.4895417 438.0198554 251.8612038 HZ 258.1708376 438.1146840 250.9064948 HZ 257.7740924 438.3969048 252.4678127 HZ 259.3126467 438.5980927 251.9657797 C 257.4840503 431.5741537 253.8988936 O 258.6738426 431.7176856 254.1837807 N 256.5806479 431.1736682 254.7996341 H 255.6316639 431.0300737 254.4778273 CA 256.8318782 430.9614948 256.2367842 HA 257.6191884 431.6454231 256.5597393 CB 255.5529946 431.3128222 257.0243433 HB 254.7964659 430.5521672 256.8315231 HB 255.7802705 431.2818890 258.0904399 CG 254.9564942 432.6737580 256.7200459 ND 253.6094584 433.0202956 256.8850463 CE 253.5164738 434.3207566 256.5508195 HE 252.6034116 434.9071406 256.5709018 NE 254.7206080 434.8011372 256.1992388 HE 254.9088114 435.7605518 255.9240132 CD 255.6423546 433.7837026 256.3104605 HD 256.7074197 433.8509815 256.1244342 C 257.3348949 429.5451290 256.5842556 O 257.5730658 429.2535805 257.7604785 N 257.4932343 428.6633582 255.5846913 H 257.2726629 428.9892530 254.6543709 CA 258.0279538 427.2865108 255.7042410 HA 257.4586810 426.7576632 256.4601866 CB 257.8464413 426.5223944 254.3791724 HB 258.3018595 427.0946518 253.5680329 CG 258.4876242 425.1290797 254.4145715 HG 258.2704781 424.5983085 253.4871566 HG 259.5698880 425.2119374 254.5091200 HG 258.0956654 424.5547549 255.2544532 CG 256.3543508 426.3234271 254.0750113 HG 255.9066071 425.6662285 254.8196474 HG 255.8306631 427.2777047 254.0756782 HG 256.2408850 425.8701665 253.0899909 C 259.4881460 427.2768790 256.1741660 O 260.3542730 427.8749815 255.4937034 OX 259.7555786 426.6841659 257.2463622