REMA Input SHELXS/L INS file: kni2_m.pdb REMA Parameters were exchanged from INS file to PDB format at 6-JUL-00 REMA TITL KNI-272:C33H41N5O6S2,0.7H2O MPD 100K SP8 2nd-coll. REMA CELL 0.836 10.7631 13.1751 12.5623 90.0 96.8868 90.0 REMA ZERR 2 0.0004 0.0004 0.0005 0.0 0.0017 0.0 REMA LATT -1 REMA REM KNI-272:C33H41N5O6S2,0.7H2O MPD 100K SP8 2nd-coll. REMA REM R1 = 0.0675 for 3564 Fo > 4sig(Fo) and 0.0730 for all 3671 data REMA CRYST1 10.763 13.175 12.562 90.00 96.89 90.00 P 21 2 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.092910 0.000000 0.011222 0.00000 SCALE2 0.000000 0.075901 0.000000 0.00000 SCALE3 0.000000 0.000000 0.080182 0.00000 ATOM 1 N1 QOA 1 7.189 -4.935 5.249 1.00 3.04 ATOM 2 C2 QOA 1 6.530 -4.157 6.168 1.00 3.08 ATOM 3 H2 QOA 1 6.977 -3.424 6.527 1.00 3.95 ATOM 4 C3 QOA 1 5.253 -4.404 6.583 1.00 2.40 ATOM 5 H3 QOA 1 4.871 -3.878 7.248 1.00 3.95 ATOM 6 C4 QOA 1 3.176 -5.802 6.345 1.00 2.10 ATOM 7 C5 QOA 1 2.499 -6.786 5.650 1.00 2.79 ATOM 8 H5 QOA 1 1.614 -6.981 5.858 1.00 3.95 ATOM 9 C6 QOA 1 3.167 -7.499 4.614 1.00 2.71 ATOM 10 H6 QOA 1 2.704 -8.155 4.144 1.00 3.95 ATOM 11 C7 QOA 1 4.446 -7.247 4.300 1.00 2.49 ATOM 12 H7 QOA 1 4.869 -7.743 3.637 1.00 3.95 ATOM 13 C8 QOA 1 6.500 -5.918 4.699 1.00 2.66 ATOM 14 H8 QOA 1 6.938 -6.451 4.075 1.00 3.95 ATOM 15 C9 QOA 1 4.507 -5.461 6.001 1.00 2.00 ATOM 16 C10 QOA 1 5.156 -6.220 4.983 1.00 1.99 ATOM 17 O11 QOA 1 2.639 -5.102 7.411 1.00 2.47 ATOM 18 C11 QOA 1 1.481 -5.669 8.001 1.00 2.60 ATOM 19 H11A QOA 1 1.588 -6.632 8.052 1.00 3.95 ATOM 20 H11B QOA 1 0.713 -5.485 7.438 1.00 3.95 ATOM 21 C12 QOA 1 1.223 -5.125 9.384 1.00 2.15 ATOM 22 O12 QOA 1 0.402 -5.694 10.101 1.00 2.92 ATOM 23 N MTA 2 1.923 -4.040 9.761 1.00 2.13 ATOM 24 H0 MTA 2 2.396 -3.627 9.173 1.00 3.95 ATOM 25 CA MTA 2 1.908 -3.536 11.136 1.00 1.94 ATOM 26 HA MTA 2 1.254 -4.044 11.660 1.00 3.95 ATOM 27 CB MTA 2 3.291 -3.675 11.777 1.00 2.56 ATOM 28 HB1 MTA 2 3.245 -3.352 12.691 1.00 3.95 ATOM 29 HB2 MTA 2 3.916 -3.111 11.296 1.00 3.95 ATOM 30 SG MTA 2 3.929 -5.375 11.790 1.00 3.48 ATOM 31 CG MTA 2 2.846 -6.162 12.969 1.00 4.63 ATOM 32 HG1 MTA 2 3.095 -7.084 13.067 1.00 3.95 ATOM 33 HG2 MTA 2 1.940 -6.107 12.658 1.00 3.95 ATOM 34 HG3 MTA 2 2.921 -5.720 13.818 1.00 3.95 ATOM 35 C MTA 2 1.487 -2.072 11.084 1.00 2.12 ATOM 36 O MTA 2 2.220 -1.234 10.526 1.00 3.09 ATOM 37 N APN 3 0.291 -1.773 11.619 1.00 2.10 ATOM 38 H0 APN 3 -0.087 -2.324 12.160 1.00 3.95 ATOM 39 CA APN 3 -0.378 -0.497 11.282 1.00 2.47 ATOM 40 HA APN 3 0.099 -0.111 10.518 1.00 3.95 ATOM 41 CB APN 3 -1.816 -0.756 10.837 1.00 6.93 ATOM 42 HB1 APN 3 -2.319 0.064 10.712 1.00 3.95 ATOM 43 HB2 APN 3 -2.290 -1.346 11.444 1.00 3.95 ATOM 44 CG APN 3 -1.399 -1.583 9.226 11.00 2.63 ATOM 45 CD1 APN 3 -1.663 -2.946 9.143 11.00 3.30 ATOM 46 HD1 APN 3 -2.051 -3.389 9.863 11.00 3.95 ATOM 47 CE1 APN 3 -1.346 -3.646 7.985 11.00 3.64 ATOM 48 HE1 APN 3 -1.522 -4.558 7.930 11.00 3.95 ATOM 49 CZ APN 3 -0.765 -2.984 6.910 11.00 4.04 ATOM 50 HZ APN 3 -0.553 -3.453 6.135 11.00 3.95 ATOM 51 CE2 APN 3 -0.501 -1.622 6.992 11.00 3.91 ATOM 52 HE2 APN 3 -0.113 -1.179 6.272 11.00 3.95 ATOM 53 CD2 APN 3 -0.819 -0.922 8.150 11.00 2.90 ATOM 54 HD2 APN 3 -0.642 -0.010 8.205 11.00 3.95 ATOM 55 C1 APN 3 -0.299 0.520 12.430 1.00 2.11 ATOM 56 H1 APN 3 0.640 0.629 12.686 1.00 3.95 ATOM 57 O1 APN 3 -1.030 0.068 13.567 1.00 4.21 ATOM 58 H1A APN 3 -1.659 0.455 13.691 1.00 3.95 ATOM 59 C APN 3 -0.825 1.855 11.955 1.00 2.18 ATOM 60 O APN 3 -1.933 2.291 12.362 1.00 2.76 ATOM 61 N THZ 4 -0.172 2.517 11.020 1.00 2.01 ATOM 62 CA THZ 4 -0.726 3.778 10.438 1.00 2.12 ATOM 63 HA THZ 4 -0.938 4.417 11.150 1.00 3.95 ATOM 64 CB THZ 4 0.342 4.351 9.511 1.00 2.65 ATOM 65 HB1 THZ 4 0.255 5.314 9.441 1.00 3.95 ATOM 66 HB2 THZ 4 0.271 3.964 8.624 1.00 3.95 ATOM 67 SG THZ 4 1.933 3.898 10.290 1.00 3.15 ATOM 68 CD THZ 4 1.228 2.260 10.580 1.00 2.52 ATOM 69 HD1 THZ 4 1.241 1.731 9.767 1.00 3.95 ATOM 70 HD2 THZ 4 1.724 1.789 11.268 1.00 3.95 ATOM 71 C THZ 4 -1.972 3.429 9.652 1.00 2.21 ATOM 72 O THZ 4 -2.080 2.374 8.999 1.00 2.72 ATOM 73 N TBU 5 -2.899 4.409 9.634 1.00 2.27 ATOM 74 H0 TBU 5 -2.711 5.124 10.075 1.00 3.95 ATOM 75 CA TBU 5 -4.225 4.384 8.924 1.00 3.23 ATOM 76 C1 TBU 5 -4.966 3.116 9.340 1.00 4.15 ATOM 77 H1A TBU 5 -5.093 3.117 10.291 1.00 3.95 ATOM 78 H1B TBU 5 -4.451 2.347 9.086 1.00 3.95 ATOM 79 H1C TBU 5 -5.821 3.087 8.903 1.00 3.95 ATOM 80 C2 TBU 5 -4.976 5.592 9.435 1.00 7.66 ATOM 81 H2A TBU 5 -5.095 5.517 10.384 1.00 3.95 ATOM 82 H2B TBU 5 -5.834 5.639 9.007 1.00 3.95 ATOM 83 H2C TBU 5 -4.476 6.387 9.237 1.00 3.95 ATOM 84 C3 TBU 5 -4.002 4.431 7.452 1.00 5.02 ATOM 85 H3A TBU 5 -3.523 3.647 7.175 1.00 3.95 ATOM 86 H3B TBU 5 -3.490 5.213 7.231 1.00 3.95 ATOM 87 H3C TBU 5 -4.849 4.465 7.001 1.00 3.95 ATOM 88 CG APN 13 -2.365 -1.920 10.357 1.00 2.97 ATOM 89 CD1 APN 13 -3.451 -2.666 10.799 1.00 3.95 ATOM 90 HD1A APN 13 -3.973 -2.355 11.503 1.00 3.95 ATOM 91 CE1 APN 13 -3.756 -3.878 10.191 1.00 4.19 ATOM 92 HE1A APN 13 -4.482 -4.378 10.487 1.00 3.95 ATOM 93 CZ APN 13 -2.975 -4.344 9.140 1.00 5.44 ATOM 94 HZ1 APN 13 -3.179 -5.155 8.733 1.00 3.95 ATOM 95 CE2 APN 13 -1.889 -3.598 8.697 1.00 5.15 ATOM 96 HE2A APN 13 -1.366 -3.910 7.994 1.00 3.95 ATOM 97 CD2 APN 13 -1.584 -2.386 9.305 1.00 3.81 ATOM 98 HD2A APN 13 -0.857 -1.887 9.009 1.00 3.95 ATOM 99 O1 PKS 10 -0.759 -4.459 5.727 1.00 2.98 ATOM 100 H11 PKS 10 -0.238 -4.354 4.947 1.00 3.95 ATOM 101 H12 PKS 10 -0.850 -3.397 5.825 1.00 3.95 ATOM 102 O2 PKS 10 -0.552 0.506 7.728 1.00 6.25 ATOM 103 H21 PKS 10 0.388 0.903 7.602 1.00 3.95 ATOM 104 H22 PKS 10 -1.071 1.176 8.199 1.00 3.95 ATOM 105 O3 PKS 10 -1.130 -1.454 5.822 1.00 2.40 ATOM 106 H31 PKS 10 -0.402 -0.277 5.178 1.00 3.95 ATOM 107 H32 PKS 10 -0.917 -0.804 6.590 1.00 3.95 END