COMMENT mylbfgs> Energy for last cycle= -1034.3968373386 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 258.8301484 434.1936456 236.5407950 H1 257.8898654 434.5349462 236.6846511 H2 258.8703597 433.7450025 235.6363081 H3 259.4484278 434.9917589 236.5134404 CA 259.2329312 433.2578275 237.6336196 HA 260.2528197 432.9198437 237.4326235 CB 259.2564932 433.9956310 238.9964937 HB 259.8773582 434.8886024 238.8968905 HB 258.2476465 434.3171791 239.2648350 CG 259.8359943 433.1388728 240.1358981 HG 259.1930396 432.2752622 240.3104729 HG 260.8297117 432.7906249 239.8491859 CD 259.9499207 433.9435922 241.4385671 HD 260.6026243 434.8035844 241.2735089 HD 258.9613657 434.2995415 241.7357779 CE 260.5368114 433.0643626 242.5510425 HE 259.8645924 432.2184502 242.7267499 HE 261.4979411 432.6640885 242.2122013 NZ 260.7282227 433.8324217 243.8105056 HZ 261.1181120 433.2467789 244.5376584 HZ 261.3635980 434.6076612 243.6745282 HZ 259.8533624 434.2050249 244.1545075 C 258.3300708 432.0125460 237.6472484 O 257.2002198 432.0658799 238.1332911 N 258.8046528 430.8795935 237.1101909 H 259.7555199 430.8765711 236.7593978 CA 257.9881119 429.6574608 236.8794789 HA 257.1057501 429.9497411 236.3066424 CB 258.7472977 428.6144226 236.0291001 HB 258.0836731 427.7641326 235.8705452 CG 259.0978768 429.1761583 234.6458042 HG 259.8257257 429.9835708 234.7259079 HG 259.5198480 428.3835140 234.0265223 HG 258.1955676 429.5507073 234.1607282 CG 260.0267589 428.0877317 236.6950818 HG 260.4986985 427.3507762 236.0438500 HG 260.7326576 428.8985149 236.8754406 HG 259.7891424 427.5992596 237.6400840 C 257.4597544 428.9977996 238.1618616 O 256.4276356 428.3302039 238.1295817 N 258.1122004 429.2238744 239.3064326 H 258.9807626 429.7480359 239.2590543 CA 257.7137120 428.6866099 240.6155172 HA 257.6305188 427.6013590 240.5323618 CB 258.8036360 429.0074357 241.6589033 HB 258.9522784 430.0862827 241.7286993 HB 258.4376874 428.6683664 242.6296033 CG 260.1549829 428.3007053 241.4154005 HG 260.6910339 428.2723957 242.3648486 HG 259.9734938 427.2674367 241.1168072 CD 261.0854968 428.9627203 240.3921074 OE 260.7954712 429.9865048 239.7847897 NE 262.2487755 428.3966486 240.1507508 HE 262.8634610 428.8318550 239.4784491 HE 262.5176362 427.5510072 240.6345367 C 256.3432664 429.2087787 241.0952531 O 255.6575295 428.5219852 241.8552408 N 255.9107770 430.3866598 240.6237466 H 256.5132255 430.8881219 239.9810164 CA 254.6254663 431.0150385 240.9886882 HA 254.5177264 430.9707791 242.0731526 CB 254.6427424 432.5080670 240.5671681 HB 254.7690668 432.5465340 239.4837424 CG 253.3201297 433.2280264 240.8891042 HG 253.4145143 434.2950151 240.6821792 HG 252.5150694 432.8395324 240.2647226 HG 253.0547422 433.0884961 241.9370870 CG 255.8241075 433.2939120 241.1909936 HG 256.7638701 432.8751119 240.8337266 HG 255.7851260 434.3231136 240.8310959 CD 255.8721981 433.3256103 242.7263397 HD 256.7222436 433.9293528 243.0446821 HD 254.9621747 433.7697064 243.1287580 HD 255.9960292 432.3185113 243.1241833 C 253.4154829 430.2568417 240.4069595 O 252.3314015 430.2858694 240.9898008 N 253.5964365 429.5050076 239.3114065 H 254.5224895 429.4862988 238.9026452 CA 252.5320265 428.7318397 238.6356757 HA 251.7351190 429.4223781 238.3585842 CB 253.0940751 428.0954941 237.3372594 HB 253.9366425 427.4617408 237.6174633 CG 252.0760870 427.1827255 236.6286070 HG 251.1385411 427.7120258 236.4613419 HG 252.4759285 426.8512275 235.6692138 HG 251.8789223 426.2949070 237.2303005 CG 253.6277382 429.1534249 236.3378281 HG 254.4369523 429.7162978 236.8023924 HG 254.0607342 428.6327269 235.4824420 CD 252.5937679 430.1600186 235.8096393 HD 251.7839395 429.6436787 235.2947910 HD 253.0804809 430.8321143 235.1023712 HD 252.1885537 430.7553981 236.6274133 C 251.8813477 427.6879857 239.5649166 O 250.7002589 427.3767665 239.4123742 N 252.5886671 427.2227336 240.6028721 H 253.5503979 427.5228789 240.6909319 CA 252.0334750 426.3371085 241.6360975 HA 251.6813385 425.4238937 241.1504230 CB 253.1496899 425.9527822 242.6253048 HB 253.5842024 426.8522787 243.0654984 HB 252.7227289 425.3594504 243.4349988 CG 254.2369698 425.1070582 241.9813176 OD 254.0325847 423.9523720 241.6336963 ND 255.4213310 425.6458480 241.8004292 HD 256.1473619 425.0815813 241.3850240 HD 255.5846686 426.6127911 242.0623964 C 250.8155308 426.9330346 242.3749921 O 249.9879427 426.1720805 242.8749375 N 250.6451852 428.2650024 242.4161166 H 251.3575935 428.8552974 241.9925692 CA 249.4534873 428.9262940 242.9936907 HA 249.2482889 428.4835729 243.9688891 CB 249.7286383 430.4240975 243.2148974 HB 250.0466334 430.8861695 242.2789736 HB 248.8010341 430.9050012 243.5316019 CG 250.7864322 430.6634280 244.3044606 HG 250.4801493 430.1523223 245.2187320 HG 251.7479739 430.2626043 243.9805825 CD 250.9326392 432.1634883 244.5935322 HD 251.2715825 432.6721430 243.6890420 HD 249.9617256 432.5690188 244.8856562 CE 251.9388522 432.3992914 245.7269967 HE 251.5940960 431.8638261 246.6185103 HE 252.9064819 431.9788767 245.4338520 NZ 252.0841277 433.8491129 246.0315958 HZ 251.2032536 434.2541227 246.3225582 HZ 252.7505631 434.0018952 246.7778758 HZ 252.4081340 434.3660973 245.2240816 C 248.1685938 428.7258720 242.1726779 O 247.0750851 428.8890604 242.7180918 N 248.2746626 428.3407063 240.8930975 H 249.2064530 428.2651959 240.5003463 CA 247.1334053 427.9063490 240.0575727 HA 246.2813820 428.5648543 240.2413175 CB 247.5002913 427.9996744 238.5642691 HB 248.3191773 427.3135997 238.3443562 HB 246.6352723 427.6854796 237.9771550 CG 247.8921794 429.4222243 238.1296409 HG 247.0768905 430.1035140 238.3750555 HG 248.7895362 429.7363071 238.6645004 CD 248.1734044 429.4749640 236.6196994 HD 248.9593569 428.7551117 236.3873011 HD 247.2778136 429.1863815 236.0659758 CE 248.6440260 430.8614658 236.1533418 HE 249.4882571 431.1777546 236.7739332 HE 249.0064346 430.7704388 235.1245381 NZ 247.5586314 431.8792468 236.2029631 HZ 246.7727734 431.6065006 235.6273897 HZ 247.2218472 432.0228401 237.1452689 HZ 247.8862848 432.7729453 235.8597662 C 246.6715696 426.4803435 240.3998095 O 245.4947710 426.1555316 240.2297343 N 247.5905109 425.6427096 240.8901698 H 248.5174351 426.0128852 241.0307126 CA 247.3318568 424.2890368 241.3956100 HA 246.5415394 423.8305019 240.7980146 CB 248.6072001 423.4258409 241.2612718 HB 249.3418101 423.7798914 241.9856154 HB 248.3564469 422.3980178 241.5289940 CG 249.2725597 423.4161780 239.8701444 HG 249.5914407 424.4251931 239.6090821 CD 250.5128743 422.5231444 239.9037462 HD 250.2287436 421.4939616 240.1244824 HD 251.0167701 422.5567564 238.9374791 HD 251.2039216 422.8777138 240.6689870 CD 248.3353711 422.8951001 238.7790712 HD 248.8652609 422.8559375 237.8270186 HD 247.9798897 421.8964459 239.0347135 HD 247.4835190 423.5654119 238.6684385 C 246.8509065 424.3129899 242.8592655 O 247.0382829 425.2938604 243.5821464 N 246.2808872 423.2000933 243.3240972 H 246.1551060 422.4151983 242.6947000 CA 245.9896113 422.9623399 244.7461919 HA 245.5954734 423.8846378 245.1753298 CB 244.8960267 421.8863291 244.9022810 HB 244.6989192 421.7551930 245.9681603 HB 243.9796093 422.2745457 244.4536858 CG 245.1843184 420.5049031 244.2739712 OD 246.0609146 420.3732278 243.3858577 OD 244.4915933 419.5316409 244.6597010 C 247.2449689 422.5865489 245.5641389 O 247.2731960 422.8070289 246.7775503 N 248.2957188 422.0674108 244.9131699 H 248.1728840 421.8954342 243.9249923 CA 249.5204836 421.5507725 245.5476511 HA 249.2386140 420.7784702 246.2648070 CB 250.4294765 420.9215713 244.4710775 HB 250.7221979 421.7033114 243.7671011 HB 251.3378538 420.5630430 244.9593636 CG 249.8186497 419.7523291 243.6733689 HG 248.9429788 420.1018754 243.1280090 CD 250.8404353 419.2444803 242.6550840 HD 250.3968232 418.4525829 242.0511170 HD 251.1394263 420.0594156 241.9959324 HD 251.7217008 418.8564944 243.1669486 CD 249.4155658 418.5784725 244.5689266 HD 248.6033925 418.8777166 245.2303085 HD 249.0632423 417.7505431 243.9535392 HD 250.2676506 418.2488112 245.1638513 C 250.3123708 422.6055150 246.3371413 O 250.9873059 422.2672810 247.3081202 N 250.2029506 423.8876438 245.9822699 H 249.6141813 424.1143020 245.1922018 CA 250.8433395 424.9937037 246.7168452 HA 251.9151977 424.7984270 246.7585426 CB 250.6471018 426.3132724 245.9639629 HB 250.9485607 427.1453937 246.6017105 HB 251.2882633 426.3168306 245.0841532 OG 249.2980166 426.4814046 245.5670477 HG 249.2367154 426.2656612 244.6180499 C 250.3552430 425.1255741 248.1674041 O 251.1218040 425.5547870 249.0285738 N 249.1333123 424.6819181 248.4851578 H 248.5430094 424.3329200 247.7380452 CA 248.6496161 424.5937636 249.8704315 HA 248.8246255 425.5512607 250.3650857 CB 247.1369286 424.3152880 249.8713878 HB 246.9431851 423.3347366 249.4343432 HB 246.7804055 424.2879232 250.9014840 CG 246.3324413 425.3702682 249.1332638 OD 246.1464653 426.4845000 249.6007876 ND 245.8413674 425.0545385 247.9576523 HD 245.2853292 425.7362595 247.4670036 HD 246.0585664 424.1481958 247.5584706 C 249.3977464 423.5157234 250.6810995 O 249.6528244 423.7070909 251.8694997 N 249.7782647 422.4042552 250.0366646 H 249.5499571 422.3303521 249.0532336 CA 250.5417682 421.2953383 250.6444506 HA 250.1507023 421.1115398 251.6461822 CB 250.3657478 419.9951209 249.8256109 HB 250.7755871 420.1416117 248.8273862 CG 251.0926752 418.8032119 250.4615210 HG 250.7395201 418.6492906 251.4820101 HG 250.9050247 417.9007458 249.8785782 HG 252.1686871 418.9760471 250.4735109 CG 248.8842681 419.6150091 249.6827927 HG 248.4321477 419.4949217 250.6681272 HG 248.3432600 420.3832845 249.1304387 HG 248.7932074 418.6788566 249.1307648 C 252.0283892 421.6534679 250.7911784 O 252.6393754 421.3549340 251.8190555 N 252.6077558 422.3294766 249.7898262 H 252.0618041 422.4871297 248.9485727 CA 253.9988007 422.8114782 249.8201167 HA 254.6457238 421.9897125 250.1293733 CB 254.4191495 423.2656926 248.4095601 HB 253.7132685 424.0202004 248.0611824 HB 255.4012934 423.7382089 248.4632180 CG 254.4783122 422.1284946 247.3703819 HG 253.5154974 421.6214898 247.3266805 HG 254.6577668 422.5681931 246.3888242 CD 255.5710470 421.0844436 247.6242648 OE 256.4943413 421.2546824 248.4125711 NE 255.5175872 419.9522618 246.9522780 HE 256.2377996 419.2623035 247.1116825 HE 254.7728090 419.7853358 246.2905718 C 254.2205892 423.9575266 250.8286637 O 255.3089080 424.0800345 251.3953947 N 253.1992501 424.7883313 251.0689364 H 252.3534515 424.6611644 250.5270248 CA 253.2252555 425.8891812 252.0433180 HA 254.0601468 426.5432162 251.7927268 CB 251.9401671 426.7045387 251.9088158 HB 251.9047213 427.1582249 250.9178855 HB 251.0771821 426.0484856 252.0291197 OG 251.8844251 427.7220018 252.8864352 HG 251.0987209 428.2648528 252.6681013 C 253.4056674 425.4222917 253.4989805 O 252.8878204 424.3788284 253.9092116 N 254.1044300 426.2369266 254.3047316 H 254.4540018 427.0960018 253.8987128 CA 254.3936623 425.9809796 255.7297410 HA 254.7997715 424.9716290 255.8263910 CB 255.4752895 426.9837165 256.1760375 HB 256.3143670 426.8967422 255.4864986 HB 255.0824895 427.9999491 256.1005916 CG 255.9827468 426.7500596 257.6122930 HG 255.1795194 426.9818216 258.3124690 HG 256.2626520 425.7031807 257.7402795 CD 257.1870252 427.6429889 257.9524309 HD 256.9585541 428.6692384 257.6574195 HD 257.3526298 427.6243913 259.0310659 CE 258.4627598 427.1579157 257.2475930 HE 258.8266962 426.2519997 257.7419693 HE 258.2165835 426.8897564 256.2186263 NZ 259.5181324 428.2014188 257.2360572 HZ 259.9256723 428.3453083 258.1496178 HZ 260.2528180 427.9557006 256.5707155 HZ 259.1452315 429.0843009 256.8954830 C 253.1463477 426.0445700 256.6253754 O 253.0670003 425.3189261 257.6178402 N 252.1710001 426.8881461 256.2682185 H 252.3020545 427.4147606 255.4143391 CA 250.9532096 427.1359131 257.0616630 HA 251.1110183 426.7565131 258.0732580 CB 250.7268494 428.6527946 257.1849996 HB 250.4978021 429.0735737 256.2062783 HB 249.8682768 428.8318272 257.8364866 SG 252.1834974 429.4786494 257.9021939 HG 253.0255280 429.2611311 256.8831580 C 249.6977618 426.4024550 256.5359610 O 248.5854134 426.6738639 256.9954619 N 249.8455423 425.4996481 255.5565838 H 250.7817072 425.2843371 255.2397488 CA 248.7312925 424.7470660 254.9560572 HA 249.1426495 423.8949577 254.4159083 HA 248.0905322 424.3599649 255.7492353 C 247.8534197 425.5480830 253.9779438 O 246.7567197 425.1015991 253.6337148 N 248.3093498 426.7294700 253.5397703 H 249.2136195 427.0301232 253.8740613 CA 247.5950776 427.6324342 252.6214935 HA 246.8939319 427.0513770 252.0227957 CB 246.7852534 428.6617861 253.4189136 HB 246.0442168 428.1410420 254.0282320 HB 247.4547117 429.2183019 254.0782274 OG 246.1306935 429.5645296 252.5417921 HG 245.5711479 430.1488605 253.0771207 C 248.5671111 428.3341533 251.6723754 O 249.6143809 428.8250738 252.1050856 N 248.2463854 428.3821766 250.3747589 H 247.3619595 427.9621525 250.0973069 CA 249.1459397 428.8650319 249.3072621 HA 250.0811828 428.3058345 249.3868424 CB 248.5382954 428.5308627 247.9358562 HB 249.2781556 428.7620453 247.1682052 HB 248.3401362 427.4591795 247.9018580 CG 247.2413840 429.2837448 247.5990147 HG 246.4899967 429.0931146 248.3659627 HG 247.4418370 430.3549710 247.5549991 CD 246.7069986 428.8136991 246.2396824 HD 247.4730161 428.9776216 245.4808963 HD 246.4831392 427.7462652 246.2893946 CE 245.4416800 429.5889539 245.8543743 HE 244.6918193 429.4637526 246.6418568 HE 245.6898092 430.6531881 245.7927141 NZ 244.8961649 429.1207172 244.5526097 HZ 245.6044504 429.1662069 243.8223347 HZ 244.5795472 428.1619914 244.6092502 HZ 244.1098519 429.6874091 244.2616242 C 249.5445539 430.3436554 249.4053309 O 250.5511175 430.7398937 248.8224625 N 248.8228381 431.1437135 250.1896631 H 247.9964239 430.7545335 250.6197122 CA 249.2019050 432.5297985 250.5114903 HA 249.3654876 433.0765813 249.5810943 CB 248.0585881 433.2170585 251.2789314 HB 247.8597144 432.6476785 252.1895564 HB 248.3948442 434.2113135 251.5787512 CG 246.7468037 433.3806271 250.4862130 OD 245.6938488 433.6146083 251.1284827 OD 246.7497542 433.3258821 249.2319251 C 250.5087458 432.6172091 251.3293109 O 251.2359674 433.6083477 251.2325809 N 250.8303711 431.5748041 252.1083952 H 250.1807099 430.7955730 252.1414785 CA 252.0197583 431.4947136 252.9663078 HA 252.3882251 432.5074575 253.1422294 CB 251.6088975 430.9186979 254.3342164 HB 251.1841027 429.9265585 254.1988136 HB 252.4914731 430.8258770 254.9680772 CG 250.5942372 431.7856759 255.0606457 OD 249.3961289 431.5368627 255.0432517 ND 251.0415227 432.8260855 255.7264114 HD 250.3833547 433.4035123 256.2264499 HD 252.0373660 433.0217668 255.7400223 C 253.2068277 430.7310751 252.3385781 O 254.2070656 430.4998477 253.0168252 N 253.1524647 430.3493267 251.0527246 H 252.3173623 430.5594996 250.5194949 CA 254.2452475 429.5961539 250.3953917 HA 254.4433543 428.7282168 251.0248201 CB 253.7802423 429.0672484 249.0183981 HB 252.7800824 428.6503176 249.1503126 CG 253.6962658 430.1876243 247.9648229 HG 253.1678359 429.8257547 247.0821678 HG 253.1468891 431.0412565 248.3615663 HG 254.6947525 430.5142397 247.6686828 CG 254.7009302 427.9226012 248.5379790 HG 255.6759250 428.3219011 248.2567485 HG 254.8471074 427.2185892 249.3586304 CD 254.1349931 427.1321762 247.3524138 HD 254.8041798 426.3034755 247.1193136 HD 253.1564287 426.7336248 247.6131192 HD 254.0493050 427.7690842 246.4721890 C 255.5695278 430.3916601 250.3214908 O 256.6523167 429.8053558 250.2938333 N 255.4967805 431.7309297 250.3809410 H 254.5718217 432.1403746 250.3647977 CA 256.6503503 432.6435884 250.5135360 HA 257.3551111 432.4406986 249.7043602 CB 256.1202543 434.0834132 250.3588840 HB 255.5449201 434.1418129 249.4326978 HB 255.4513019 434.3128360 251.1911847 CG 257.2294163 435.1462903 250.3008109 HG 257.7651480 435.1690653 251.2500752 HG 257.9288771 434.8923950 249.5027355 CD 256.6451069 436.5406615 250.0361482 HD 256.1186599 436.5369105 249.0796557 HD 255.9404251 436.7933045 250.8310057 CE 257.7700253 437.5832648 249.9978886 HE 258.3039651 437.5605693 250.9529061 HE 258.4788883 437.3075932 249.2110466 NZ 257.2431253 438.9507066 249.7465823 HZ 256.7594950 439.0021511 248.8602570 HZ 256.5981559 439.2361965 250.4709132 HZ 257.9931818 439.6288089 249.7233196 C 257.4175570 432.4630504 251.8379728 O 258.6165667 432.7378683 251.9013365 N 256.7373857 431.9978157 252.8908013 H 255.7664986 431.7495901 252.7474845 CA 257.2601742 431.8611905 254.2622423 HA 258.0108306 432.6360538 254.4295690 CB 256.1078279 432.1019898 255.2589217 HB 255.4150427 431.2617816 255.2116582 HB 256.5189399 432.1287033 256.2686117 CG 255.3269927 433.3848625 255.0445626 ND 253.9916270 433.5916644 255.4143504 CE 253.7108311 434.8682256 255.0926530 HE 252.7549463 435.3569870 255.2517917 NE 254.7883457 435.4642884 254.5561490 HE 254.8290507 436.4324473 254.2518152 CD 255.8191955 434.5513695 254.5277274 HD 256.8297468 434.7257734 254.1786451 C 257.9734013 430.5203445 254.5334311 O 258.4445040 430.2950718 255.6525494 N 258.0559613 429.6296772 253.5326108 H 257.6430188 429.8992071 252.6509458 CA 258.7640663 428.3284272 253.5718370 HA 258.4110657 427.7665952 254.4292565 CB 258.4361595 427.4989885 252.3160299 HB 258.6657767 428.0877323 251.4253035 CG 259.2332987 426.1895894 252.2554355 HG 258.9158717 425.6028213 251.3929457 HG 260.2972405 426.3979455 252.1472443 HG 259.0709134 425.6068887 253.1626111 CG 256.9478715 427.1210365 252.2964435 HG 256.7234082 426.4482442 253.1234408 HG 256.3243901 428.0097802 252.3753025 HG 256.7122334 426.6181173 251.3582586 C 260.2762960 428.5046474 253.7599233 O 260.9235392 429.1747844 252.9215500 OX 260.8066525 427.9849703 254.7703573