Thonellapeptolide Id
Thonellapeptolide Id
PDB Coordinates
REMA Input SHELXS/L INS file: http://www.oups.ac.jp/unsupported/bukka1
REMA Parameters were exchanged from INS file to PDB format at 14-JAN-98
REMA TITL theonellapeptolide Id Judy & Jeff Deschamps C70H125N13O16.12H2O P212121
REMA CELL 1.5418 21.2046 37.9406 12.2275 90.000 90.000 90.000
REMA ZERR 4.00 0.0042 0.0076 0.0024 0.000 0.000 0.000
REMA LATT -1
REMA SYMM 0.5-X, -Y, 0.5+Z
REMA SYMM -X, 0.5+Y, 0.5-Z
REMA SYMM 0.5+X, 0.5-Y, -Z
REMA SFAC C H N O
REMA UNIT 280 596 52 112
REMA REM theonellapeptolide Id Judy & Jeff Deschamps C70H125N13O16.12H2O P212121
REMA REM R1 = 0.1134 for 7490 Fo > 4sig(Fo) and 0.1363 for all 8571 data
REMA
ATOM 1 O OME 0 17.7334 32.3516 15.7062 1.00 8.73
ATOM 2 C1 OME 0 17.7754 32.7674 14.5622 1.00 6.21
ATOM 3 C2 OME 0 18.8984 32.3876 13.6114 1.00 8.76
ATOM 4 H1A OME 0 19.7444 32.6976 13.9709 1.00 3.95
ATOM 5 H1B OME 0 18.9416 31.4216 13.5325 1.00 3.95
ATOM 6 O3 OME 0 18.6969 32.9472 12.3510 1.00 11.35
ATOM 7 C4 OME 0 19.7097 32.6346 11.4008 1.00 19.08
ATOM 8 H3A OME 0 19.5125 33.0698 10.5681 1.00 3.95
ATOM 9 H3B OME 0 19.7400 31.6846 11.2662 1.00 3.95
ATOM 10 H3C OME 0 20.5598 32.9389 11.7271 1.00 3.95
ATOM 11 N VAL 1 16.8543 33.5953 14.0348 1.00 5.48
ATOM 12 H0H VAL 1 16.9908 33.9246 13.2523 1.00 3.95
ATOM 13 CA VAL 1 15.6235 33.9542 14.7515 1.00 5.00
ATOM 14 HAP VAL 1 15.4772 33.3175 15.4820 1.00 3.95
ATOM 15 C VAL 1 14.4707 33.8555 13.7598 1.00 4.26
ATOM 16 O VAL 1 14.7060 34.0297 12.5606 1.00 5.35
ATOM 17 CB VAL 1 15.7045 35.3720 15.3253 1.00 7.18
ATOM 18 HBT VAL 1 14.8430 35.5773 15.7450 1.00 3.95
ATOM 19 CG1 VAL 1 15.9588 36.4294 14.2087 1.00 9.19
ATOM 20 HGI VAL 1 15.2692 36.3649 13.5438 1.00 3.95
ATOM 21 HGJ VAL 1 16.8125 36.2659 13.8013 1.00 3.95
ATOM 22 HGK VAL 1 15.9512 37.3093 14.5933 1.00 3.95
ATOM 23 CG2 VAL 1 16.7951 35.4263 16.4237 1.00 10.40
ATOM 24 HGL VAL 1 16.8418 36.3145 16.7847 1.00 3.95
ATOM 25 HGM VAL 1 17.6443 35.1903 16.0433 1.00 3.95
ATOM 26 HGN VAL 1 16.5750 34.8075 17.1239 1.00 3.95
ATOM 27 N Mdle 2 13.2242 33.7576 14.2556 1.00 4.39
ATOM 28 CA Mdle 2 12.0760 33.9637 13.3298 1.00 4.35
ATOM 29 HAO Mdle 2 12.4155 34.4250 12.5345 1.00 3.95
ATOM 30 C Mdle 2 11.5304 32.6130 12.8813 1.00 4.53
ATOM 31 O Mdle 2 10.9742 31.8287 13.6470 1.00 6.06
ATOM 32 CB Mdle 2 10.9685 34.8481 13.9457 1.00 5.85
ATOM 33 HBR Mdle 2 10.2240 34.8928 13.3258 1.00 3.95
ATOM 34 HBS Mdle 2 10.6494 34.4269 14.7592 1.00 3.95
ATOM 35 CG Mdle 2 11.4187 36.2583 14.2705 1.00 7.60
ATOM 36 HGC Mdle 2 12.1704 36.1840 14.8949 1.00 3.95
ATOM 37 CD1 Mdle 2 11.8913 37.0224 13.1188 1.00 11.14
ATOM 38 HDJ Mdle 2 12.5932 36.5372 12.6788 1.00 3.95
ATOM 39 HDK Mdle 2 12.2266 37.8719 13.4143 1.00 3.95
ATOM 40 HDL Mdle 2 11.1651 37.1605 12.5064 1.00 3.95
ATOM 41 CD2 Mdle 2 10.3103 36.9872 14.9943 1.00 10.66
ATOM 42 HDJ Mdle 2 10.0181 36.4628 15.7434 1.00 3.95
ATOM 43 HDK Mdle 2 9.5739 37.1264 14.3945 1.00 3.95
ATOM 44 HDL Mdle 2 10.6350 37.8359 15.3049 1.00 3.95
ATOM 45 C1N Mdle 2 12.9361 33.3156 15.6101 1.00 5.35
ATOM 46 H1M Mdle 2 11.9872 33.3240 15.7544 1.00 3.95
ATOM 47 H1N Mdle 2 13.3602 33.9068 16.2365 1.00 3.95
ATOM 48 H1O Mdle 2 13.2707 32.4244 15.7340 1.00 3.95
ATOM 49 N THR 3 11.7073 32.3444 11.5851 1.00 4.43
ATOM 50 H0D THR 3 12.0535 32.9617 11.0967 1.00 3.95
ATOM 51 CA THR 3 11.3663 31.1086 10.9424 1.00 4.58
ATOM 52 H1A THR 3 11.1328 30.4640 11.6428 1.00 3.95
ATOM 53 C THR 3 12.6083 30.5741 10.2135 1.00 5.08
ATOM 54 O THR 3 12.6507 30.5475 9.0007 1.00 7.68
ATOM 55 CB THR 3 10.1627 31.2323 10.0065 1.00 5.37
ATOM 56 HAH THR 3 10.3813 31.8485 9.2765 1.00 3.95
ATOM 57 CG THR 3 9.6888 29.9146 9.4262 1.00 8.36
ATOM 58 HBA THR 3 8.9346 30.0702 8.8530 1.00 3.95
ATOM 59 HBB THR 3 9.4327 29.3247 10.1389 1.00 3.95
ATOM 60 HBC THR 3 10.3989 29.5144 8.9191 1.00 3.95
ATOM 61 OG THR 3 9.0374 31.7715 10.7760 1.00 5.28
ATOM 62 N BAL 4 13.6263 30.2390 10.9911 1.00 5.67
ATOM 63 H0E BAL 4 13.4986 30.2352 11.8415 1.00 3.95
ATOM 64 CA BAL 4 14.9717 29.8695 10.4902 1.00 6.02
ATOM 65 HAI BAL 4 14.8916 29.5660 9.5724 1.00 3.95
ATOM 66 HAJ BAL 4 15.3095 29.1285 11.0173 1.00 3.95
ATOM 67 CB BAL 4 15.9637 30.9944 10.5437 1.00 5.80
ATOM 68 HBK BAL 4 16.8562 30.6272 10.4461 1.00 3.95
ATOM 69 HBL BAL 4 15.9126 31.4129 11.4172 1.00 3.95
ATOM 70 C BAL 4 15.7584 32.0518 9.4888 1.00 5.01
ATOM 71 O BAL 4 16.1579 31.8602 8.3543 1.00 7.77
ATOM 72 N dLEU 5 15.1233 33.1707 9.8642 1.00 4.63
ATOM 73 H0F dLEU 5 14.8082 33.1980 10.6640 1.00 3.95
ATOM 74 CA dLEU 5 14.9257 34.3370 9.0298 1.00 4.78
ATOM 75 HAK dLEU 5 15.2911 34.1617 8.1374 1.00 3.95
ATOM 76 C dLEU 5 13.4386 34.6530 8.9119 1.00 4.47
ATOM 77 O dLEU 5 12.6498 34.3029 9.7701 1.00 5.88
ATOM 78 CB dLEU 5 15.6507 35.5371 9.6465 1.00 5.55
ATOM 79 HBM dLEU 5 15.3012 35.6801 10.5400 1.00 3.95
ATOM 80 HBN dLEU 5 15.4406 36.3251 9.1216 1.00 3.95
ATOM 81 CG dLEU 5 17.1931 35.4065 9.7387 1.00 7.26
ATOM 82 HGB dLEU 5 17.3895 34.5878 10.2403 1.00 3.95
ATOM 83 CD1 dLEU 5 17.8042 36.5812 10.5171 1.00 10.24
ATOM 84 HDD dLEU 5 17.3761 36.6552 11.3733 1.00 3.95
ATOM 85 HDE dLEU 5 17.6747 37.3943 10.0234 1.00 3.95
ATOM 86 HDF dLEU 5 18.7438 36.4287 10.6413 1.00 3.95
ATOM 87 CD2 dLEU 5 17.8562 35.2870 8.4122 1.00 11.45
ATOM 88 H2D dLEU 5 18.8044 35.2017 8.5349 1.00 3.95
ATOM 89 H2E dLEU 5 17.6704 36.0709 7.8899 1.00 3.95
ATOM 90 H2F dLEU 5 17.5214 34.5115 7.9558 1.00 3.95
ATOM 91 N mILE 6 13.0491 35.4073 7.8409 1.00 4.89
ATOM 92 CA mILE 6 11.5803 35.7518 7.7121 1.00 5.16
ATOM 93 HAL mILE 6 11.1299 35.5014 8.5458 1.00 3.95
ATOM 94 C mILE 6 11.0183 34.9118 6.5994 1.00 5.22
ATOM 95 O mILE 6 11.2836 35.1588 5.4146 1.00 7.43
ATOM 96 CB mILE 6 11.3459 37.2368 7.4672 1.00 6.17
ATOM 97 HB0 mILE 6 11.7410 37.4656 6.6000 1.00 3.95
ATOM 98 CG1 mILE 6 11.9286 38.1671 8.5023 1.00 8.31
ATOM 99 H1L mILE 6 11.5192 37.9645 9.3578 1.00 3.95
ATOM 100 H1K mILE 6 12.8765 37.9770 8.5824 1.00 3.95
ATOM 101 CG2 mILE 6 9.8292 37.4914 7.3789 1.00 9.47
ATOM 102 H2I mILE 6 9.4450 36.9090 6.7195 1.00 3.95
ATOM 103 H2J mILE 6 9.6718 38.4050 7.1296 1.00 3.95
ATOM 104 H2K mILE 6 9.4254 37.3188 8.2327 1.00 3.95
ATOM 105 CD1 mILE 6 11.7662 39.6180 8.2413 11.00 10.41
ATOM 106 H1G mILE 6 12.1704 40.1184 8.9540 11.00 3.95
ATOM 107 H1H mILE 6 10.8317 39.8312 8.1905 11.00 3.95
ATOM 108 H1I mILE 6 12.1916 39.8433 7.4107 11.00 3.95
ATOM 109 CD1 mILE 6 11.7700 37.9330 9.8879 1.00 6.31
ATOM 110 H2G mILE 6 12.2194 38.6224 10.3824 1.00 3.95
ATOM 111 H2H mILE 6 12.1473 37.0797 10.1136 1.00 3.95
ATOM 112 H2I mILE 6 10.8358 37.9383 10.1085 1.00 3.95
ATOM 113 C1N mILE 6 13.9204 35.7723 6.7293 1.00 6.07
ATOM 114 HNJ mILE 6 13.4253 36.2921 6.0920 1.00 3.95
ATOM 115 HNK mILE 6 14.2499 34.9763 6.3061 1.00 3.95
ATOM 116 HNL mILE 6 14.6596 36.2890 7.0584 1.00 3.95
ATOM 117 N BAL 7 10.3347 33.8142 6.9557 1.00 5.45
ATOM 118 H0G BAL 7 10.0957 33.7444 7.7789 1.00 3.95
ATOM 119 CA BAL 7 9.9691 32.7389 6.0582 1.00 6.50
ATOM 120 HAM BAL 7 10.5238 31.9672 6.2520 1.00 3.95
ATOM 121 HAN BAL 7 10.1557 33.0144 5.1470 1.00 3.95
ATOM 122 CB BAL 7 8.4935 32.3262 6.1587 1.00 5.79
ATOM 123 HBP BAL 7 8.3938 31.4361 5.7861 1.00 3.95
ATOM 124 HBQ BAL 7 8.2467 32.2810 7.0959 1.00 3.95
ATOM 125 C BAL 7 7.5488 33.2451 5.4598 1.00 5.91
ATOM 126 O BAL 7 7.7946 33.7152 4.3450 1.00 8.57
ATOM 127 N dail 8 6.4138 33.5459 6.1086 1.00 5.32
ATOM 128 H0A dail 8 6.3149 33.2701 6.9172 1.00 3.95
ATOM 129 CA dail 8 5.3315 34.3283 5.4926 1.00 5.95
ATOM 130 HAA dail 8 5.5422 34.4599 4.5447 1.00 3.95
ATOM 131 C dail 8 4.0125 33.5528 5.5962 1.00 4.87
ATOM 132 O dail 8 3.8840 32.6574 6.4287 1.00 5.51
ATOM 133 CB dail 8 5.1784 35.7169 6.1606 1.00 7.95
ATOM 134 HBA dail 8 4.4173 36.1680 5.7392 1.00 3.95
ATOM 135 CG1 dail 8 4.8686 35.5750 7.6499 1.00 11.21
ATOM 136 H1A dail 8 4.0940 35.0196 7.7641 1.00 3.95
ATOM 137 H1B dail 8 4.6985 36.4419 8.0255 1.00 3.95
ATOM 138 H1C dail 8 5.6182 35.1744 8.0961 1.00 3.95
ATOM 139 CG2 dail 8 6.4129 36.5732 5.9243 1.00 13.17
ATOM 140 H2A dail 8 6.3525 37.3605 6.4879 1.00 3.95
ATOM 141 H2B dail 8 7.1930 36.0713 6.2079 1.00 3.95
ATOM 142 CD dail 8 6.6266 37.0221 4.4996 1.00 18.72
ATOM 143 HDA dail 8 7.4191 37.5616 4.4495 1.00 3.95
ATOM 144 HDB dail 8 5.8701 37.5365 4.2094 1.00 3.95
ATOM 145 HDC dail 8 6.7265 36.2530 3.9336 1.00 3.95
ATOM 146 N mVAL 9 3.0036 33.9170 4.7767 1.00 5.91
ATOM 147 CA mVAL 9 1.6622 33.3122 4.9936 1.00 5.91
ATOM 148 HAB mVAL 9 1.7135 32.7462 5.7918 1.00 3.95
ATOM 149 C mVAL 9 1.3342 32.4142 3.8034 1.00 6.48
ATOM 150 O mVAL 9 0.9451 32.9066 2.7595 1.00 8.67
ATOM 151 CB mVAL 9 0.5339 34.3499 5.2196 1.00 7.79
ATOM 152 HBB mVAL 9 0.4398 34.8856 4.4046 1.00 3.95
ATOM 153 CG1 mVAL 9 -0.7869 33.6199 5.4721 1.00 10.11
ATOM 154 H1D mVAL 9 -0.9816 33.0440 4.7290 1.00 3.95
ATOM 155 H1E mVAL 9 -1.4932 34.2623 5.5727 1.00 3.95
ATOM 156 H1F mVAL 9 -0.7148 33.0956 6.2730 1.00 3.95
ATOM 157 CG2 mVAL 9 0.8851 35.2791 6.3642 1.00 10.55
ATOM 158 H2C mVAL 9 1.7144 35.7234 6.1728 1.00 3.95
ATOM 159 H2D mVAL 9 0.9739 34.7703 7.1735 1.00 3.95
ATOM 160 H2E mVAL 9 0.1896 35.9320 6.4712 1.00 3.95
ATOM 161 C1N mVAL 9 3.1648 34.8553 3.6833 1.00 9.75
ATOM 162 H1A mVAL 9 2.3236 34.9729 3.2360 1.00 3.95
ATOM 163 H1B mVAL 9 3.8126 34.5146 3.0621 1.00 3.95
ATOM 164 H1C mVAL 9 3.4648 35.6995 4.0277 1.00 3.95
ATOM 165 N mALA 10 1.4924 31.0563 3.8827 1.00 6.52
ATOM 166 CA mALA 10 1.9582 30.3229 5.0612 1.00 5.62
ATOM 167 HAC mALA 10 2.0484 30.9831 5.7798 1.00 3.95
ATOM 168 C mALA 10 3.3745 29.7743 4.7949 1.00 5.06
ATOM 169 O mALA 10 4.0834 30.2481 3.8853 1.00 6.64
ATOM 170 CB mALA 10 0.9459 29.2848 5.5535 1.00 7.87
ATOM 171 HBC mALA 10 0.0950 29.7075 5.6903 1.00 3.95
ATOM 172 HBD mALA 10 1.2521 28.9066 6.3809 1.00 3.95
ATOM 173 HBE mALA 10 0.8560 28.5894 4.8977 1.00 3.95
ATOM 174 C1N mALA 10 1.1760 30.2781 2.6885 1.00 9.44
ATOM 175 HND mALA 10 1.3232 29.3463 2.8654 1.00 3.95
ATOM 176 HNE mALA 10 1.7400 30.5596 1.9645 1.00 3.95
ATOM 177 HNF mALA 10 0.2564 30.4174 2.4503 1.00 3.95
ATOM 178 N BAL 11 3.7965 28.8394 5.6278 1.00 5.19
ATOM 179 H0B BAL 11 3.2428 28.5029 6.1935 1.00 3.95
ATOM 180 CA BAL 11 5.1875 28.3572 5.6154 1.00 4.98
ATOM 181 HAD BAL 11 5.4460 28.1481 4.7040 1.00 3.95
ATOM 182 HAE BAL 11 5.2488 27.5422 6.1380 1.00 3.95
ATOM 183 C BAL 11 5.9612 29.6051 7.6499 1.00 4.28
ATOM 184 O BAL 11 6.5185 28.8645 8.4778 1.00 6.59
ATOM 185 CB BAL 11 6.1551 29.4036 6.1904 1.00 4.84
ATOM 186 HBF BAL 11 7.0675 29.1175 6.0269 1.00 3.95
ATOM 187 HBG BAL 11 6.0206 30.2478 5.7318 1.00 3.95
ATOM 188 N dLEU 12 5.1521 30.5782 8.0419 1.00 4.80
ATOM 189 H0C dLEU 12 4.7068 30.9963 7.4364 1.00 3.95
ATOM 190 CA dLEU 12 4.9663 30.9842 9.4054 1.00 5.01
ATOM 191 HAF dLEU 12 5.0598 30.2045 9.9916 1.00 3.95
ATOM 192 C dLEU 12 6.0304 32.0260 9.7726 1.00 4.77
ATOM 193 O dLEU 12 6.5666 32.6805 8.8726 1.00 5.55
ATOM 194 CB dLEU 12 3.5577 31.5973 9.5893 1.00 6.15
ATOM 195 HBH dLEU 12 3.5147 32.0173 10.4625 1.00 3.95
ATOM 196 HBI dLEU 12 3.4332 32.2920 8.9238 1.00 3.95
ATOM 197 CG dLEU 12 2.4184 30.6074 9.4730 1.00 8.33
ATOM 198 HGA dLEU 12 2.5906 30.0277 8.7019 1.00 3.95
ATOM 199 CD1 dLEU 12 1.0872 31.3943 9.2118 1.00 13.37
ATOM 200 H1A dLEU 12 1.1862 31.9392 8.4277 1.00 3.95
ATOM 201 H1B dLEU 12 0.8925 31.9532 9.9675 1.00 3.95
ATOM 202 H1C dLEU 12 0.3681 30.7717 9.0804 1.00 3.95
ATOM 203 CD2 dLEU 12 2.2415 29.7583 10.6609 1.00 13.65
ATOM 204 H2A dLEU 12 1.5021 29.1619 10.5209 1.00 3.95
ATOM 205 H2B dLEU 12 2.0664 30.3107 11.4262 1.00 3.95
ATOM 206 H2C dLEU 12 3.0403 29.2473 10.8111 1.00 3.95
ATOM 207 N mail 13 6.3459 32.2305 11.0538 1.00 4.81
ATOM 208 CA mail 13 7.3404 33.2989 11.3362 1.00 5.26
ATOM 209 HAG mail 13 7.5662 33.2140 12.2861 1.00 3.95
ATOM 210 C mail 13 8.6477 33.0284 10.5619 1.00 4.93
ATOM 211 O mail 13 9.2329 33.8111 9.8702 1.00 6.31
ATOM 212 CB mail 13 6.8378 34.7323 11.1481 1.00 6.51
ATOM 213 HBJ mail 13 6.8834 34.9315 10.1895 1.00 3.95
ATOM 214 CG1 mail 13 7.7149 35.7275 11.8497 1.00 9.04
ATOM 215 H1G mail 13 7.5669 35.6327 12.8037 1.00 3.95
ATOM 216 H1G mail 13 8.6377 35.4828 11.6779 1.00 3.95
ATOM 217 CG2 mail 13 5.3707 34.8773 11.5717 1.00 11.43
ATOM 218 H2F mail 13 4.8359 34.2365 11.0976 1.00 3.95
ATOM 219 H2G mail 13 5.0647 35.7640 11.3669 1.00 3.95
ATOM 220 H2H mail 13 5.2935 34.7225 12.5161 1.00 3.95
ATOM 221 CD mail 13 7.5588 37.1207 11.5155 1.00 14.37
ATOM 222 HDD mail 13 8.1829 37.6439 12.0242 1.00 3.95
ATOM 223 HDE mail 13 6.6640 37.4007 11.7212 1.00 3.95
ATOM 224 HDF mail 13 7.7257 37.2459 10.5784 1.00 3.95
ATOM 225 C1N mail 13 5.8620 31.4266 12.1374 1.00 7.74
ATOM 226 HNG mail 13 6.2159 31.7593 12.9654 1.00 3.95
ATOM 227 HNH mail 13 6.1434 30.5175 12.0117 1.00 3.95
ATOM 228 HNI mail 13 4.9031 31.4649 12.1607 1.00 3.95
ATOM 229 O1S WAT 14 18.7707 30.1575 16.9836 1.00 7.83
ATOM 230 O2S WAT 14 18.6861 30.7402 7.4862 1.00 9.63
ATOM 231 O3S WAT 14 8.2776 32.2017 2.2222 1.00 9.72
ATOM 232 O4S WAT 14 2.7882 27.1143 7.8233 1.00 9.15
ATOM 233 O5S WAT 14 6.3646 27.7551 11.0175 1.00 12.11
ATOM 234 O6S WAT 14 6.6945 29.9420 2.8867 1.00 11.45
ATOM 235 O7S WAT 14 19.2943 28.7226 9.1207 1.00 13.82
ATOM 236 O8S WAT 14 13.3699 31.7180 6.4910 1.00 12.09
ATOM 237 O9S WAT 14 3.8915 26.3069 10.5668 1.00 10.39
ATOM 238 O10S WAT 14 15.8782 32.5564 5.7682 1.00 15.06
ATOM 239 O11S WAT 14 0.2087 27.0099 8.6873 1.00 14.72
ATOM 240 O12S WAT 14 19.2480 28.5738 11.7674 0.65 19.79
END
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