*********** PTASSAMj00 ******** FILEIN user.vek ../../CSA/PIK_SPRITE/ ULMNm 3 1euu_c00 SIALIDASE user 3 3 RMSD = 0.81 A TRANSFORM -0.5097 0.6289 0.5871 -0.2040 -0.7513 0.6276 0.8358 0.2001 0.5112 30.487 14.098 31.449 92 ASP C 20 ASP~? 260 GLU C 59 GLU^? 370 TYR C 86 TYR.? ULMNm 3 1uok_c05 OLIGO-1,6-GLUCOSIDASE user 2 3 RMSD = 0.83 A TRANSFORM 0.5840 -0.3109 -0.7498 0.0299 -0.9149 0.4026 -0.8112 -0.2575 -0.5250 26.072 60.251 9.759 199 ASP C 26 ASP~? 242 GLU B 53 GLU.? 329 ASP C 20 ASP~? ULMNm 3 1sll_c00 SIALIDASE L user 1 3 RMSD = 0.92 A TRANSFORM -0.0586 -0.0847 0.9947 0.0882 -0.9929 -0.0793 0.9944 0.0831 0.0656 42.247 8.550 24.908 318 ASP C 20 ASP~? 595 GLU C 59 GLU^? 713 TYR C 86 TYR.? ULMNm 3 1cns_c01 CHITINASE user 1 3 RMSD = 1.00 A TRANSFORM -0.0369 0.1718 0.9844 0.9947 -0.0882 0.0526 0.0959 0.9812 -0.1676 48.257 -35.119 58.725 B 67 GLU A 34 GLU~? B 89 GLU A 78 GLU~? B 120 SER A 82 SER~? ULMNm 3 2tdt_c00 TETRAHYDRODIPICOLINATE N-SUCCINYLTRAuser 2 3 RMSD = 1.02 A TRANSFORM -0.5586 0.0931 -0.8242 0.4481 -0.8024 -0.3943 -0.6980 -0.5895 0.4065 -12.722 -6.708 31.790 141 ASP C 20 ASP~? 166 GLY A 45 GLY^? 169 GLU B 21 GLU~? ULMNm 3 1cns_c01 CHITINASE user 2 3 RMSD = 1.08 A TRANSFORM -0.7889 0.3563 -0.5007 0.3788 0.9235 0.0603 0.4839 -0.1421 -0.8635 30.347 -22.474 36.538 B 67 GLU B 34 GLU~? B 89 GLU B 78 GLU~? B 120 SER B 82 SER~? ULMNm 3 2phk_c02 MC-PEPTIDE user 4 3 RMSD = 1.10 A TRANSFORM 0.2516 0.6967 0.6718 -0.0282 0.6991 -0.7144 -0.9674 0.1608 0.1955 40.179 13.074 52.879 A 149 ASP C 100 ASP~? A 151 LYS B 81 LYS~? A 186 THR B 88 THR.? ULMNm 3 1j53_c00 DNA POLYMERASE III, EPSILON CHAIN user 3 3 RMSD = 1.12 A TRANSFORM -0.7494 0.3783 0.5434 -0.1915 0.6617 -0.7248 -0.6338 -0.6473 -0.4235 5.357 -3.183 -8.704 A 14 GLU C 34 GLU~? A 61 GLU C 78 GLU~? A 162 HIS C 83 HIS~? ULMNm 3 1cns_c01 CHITINASE user 4 3 RMSD = 1.13 A TRANSFORM 0.2190 -0.9636 -0.1533 0.3358 0.2220 -0.9154 0.9161 0.1490 0.3722 19.655 -44.180 55.016 B 67 GLU C 34 GLU~? B 89 GLU C 78 GLU~? B 120 SER C 82 SER~? ULMNm 3 1zrz_c02 PROTEIN KINASE C, IOTA user 4 3 RMSD = 1.14 A TRANSFORM 0.5572 -0.6899 -0.4622 0.1704 0.6397 -0.7495 0.8127 0.3388 0.4740 -8.919 24.786 10.446 A 369 ASP C 100 ASP~? A 371 LYS B 81 LYS~? A 407 THR B 88 THR.? ULMNm 3 1cns_c00 CHITINASE user 1 3 RMSD = 1.17 A TRANSFORM -0.6036 0.3102 -0.7345 0.2477 -0.8026 -0.5426 -0.7578 -0.5095 0.4076 -32.517 -30.263 84.222 A 67 GLU A 34 GLU~? A 89 GLU A 78 GLU~? A 120 SER A 82 SER~? ULMNm 3 2phk_c02 MC-PEPTIDE user 3 3 RMSD = 1.18 A TRANSFORM 0.8354 -0.5230 -0.1692 0.5156 0.6392 0.5706 -0.1903 -0.5639 0.8036 12.903 31.871 50.989 A 149 ASP B 100 ASP~? A 151 LYS A 81 LYS~? A 186 THR A 88 THR.? ULMNm 3 1cns_c00 CHITINASE user 3 3 RMSD = 1.18 A TRANSFORM -0.0303 0.5355 0.8440 -0.6668 0.6182 -0.4162 -0.7446 -0.5754 0.3383 -9.465 -11.055 83.032 A 67 GLU C 34 GLU~? A 89 GLU C 78 GLU~? A 120 SER C 82 SER~? ULMNm 3 1mro_c01 METHYL-COENZYME M REDUCTASE user 1 3 RMSD = 1.24 A TRANSFORM 0.7604 0.6323 -0.1483 -0.4336 0.3243 -0.8408 -0.4835 0.7036 0.5207 21.477 38.407 -25.538 D 465 GLY A 99 GLY^? D 501 ASP C 26 ASP~? E 367 TYR B 103 TYR~? ULMNm 3 1mro_c00 METHYL-COENZYME M REDUCTASE user 1 3 RMSD = 1.26 A TRANSFORM 0.7904 0.1772 0.5864 -0.3111 -0.7085 0.6334 0.5278 -0.6831 -0.5049 22.281 39.069 -39.976 A 465 GLY A 99 GLY^? A 501 ASP C 26 ASP~? B 367 TYR B 103 TYR~? ULMNm 3 2phk_c02 MC-PEPTIDE user 1 3 RMSD = 1.28 A TRANSFORM -0.0982 0.4039 -0.9095 0.8308 -0.4698 -0.2983 -0.5478 -0.7849 -0.2895 14.134 7.744 34.080 A 149 ASP A 100 ASP~? A 151 LYS C 81 LYS~? A 186 THR C 88 THR.? ULMNm 3 1bgl_c08 BETA-GALACTOSIDASE user 8 3 RMSD = 1.28 A TRANSFORM 0.0327 -0.9025 -0.4295 0.8661 0.2401 -0.4385 0.4989 -0.3576 0.7895 0.516 115.532 34.800 A 461 GLU C 57 GLU^? A 503 TYR C 86 TYR.? A 537 GLU C 59 GLU^? ULMNm 3 1zrz_c02 PROTEIN KINASE C, IOTA user 3 3 RMSD = 1.29 A TRANSFORM -0.4502 0.6508 -0.6114 0.5524 0.7410 0.3818 0.7015 -0.1659 -0.6931 5.672 43.112 -12.296 A 369 ASP B 100 ASP~? A 371 LYS A 81 LYS~? A 407 THR A 88 THR.? ULMNm 3 1n2t_c03 L-CYSTEINE-CYSTINE LYASE C-DES user 4 3 RMSD = 1.31 A TRANSFORM -0.8632 0.4723 0.1780 -0.0171 0.3251 -0.9455 -0.5045 -0.8193 -0.2725 -15.787 7.679 -12.438 B 114 HIS B 83 HIS~? B 197 ASP B 26 ASP~? B 223 ALA B 37 ALA.? ULMNm 3 1n2t_c02 L-CYSTEINE-CYSTINE LYASE C-DES user 4 3 RMSD = 1.32 A TRANSFORM 0.8559 -0.4843 -0.1814 0.0987 -0.1915 0.9765 -0.5076 -0.8537 -0.1161 -77.910 -12.224 -13.632 A 114 HIS B 83 HIS~? A 197 ASP B 26 ASP~? A 223 ALA B 37 ALA.? ULMNm 3 1j53_c00 DNA POLYMERASE III, EPSILON CHAIN user 1 3 RMSD = 1.34 A TRANSFORM -0.7142 -0.4107 -0.5669 0.6920 -0.5359 -0.4837 -0.1051 -0.7377 0.6669 -17.956 -14.678 4.154 A 14 GLU A 34 GLU~? A 61 GLU A 78 GLU~? A 162 HIS A 83 HIS~? ULMNm 3 1eag_c04 PEPTIDE INHIBITOR user 1 3 RMSD = 1.34 A TRANSFORM 0.5835 0.4333 -0.6869 -0.7205 -0.1141 -0.6840 -0.3747 0.8940 0.2456 23.713 -4.352 21.438 A 32 ASP A 102 ASP~? A 35 SER A 105 SER~? A 218 ASP A 100 ASP~? ULMNm 3 1cns_c00 CHITINASE user 2 3 RMSD = 1.36 A TRANSFORM 0.4455 -0.8946 -0.0346 0.3077 0.1167 0.9443 -0.8407 -0.4314 0.3273 -37.687 0.723 83.685 A 67 GLU B 34 GLU~? A 89 GLU B 78 GLU~? A 120 SER B 82 SER~? ULMNm 3 1stc_c02 CAMP-DEPENDENT PROTEIN KINASE user 2 3 RMSD = 1.37 A TRANSFORM -0.7444 0.0371 -0.6667 0.5430 -0.5475 -0.6367 -0.3886 -0.8360 0.3875 6.900 -15.532 18.645 E 166 ASP B 100 ASP~? E 168 LYS A 81 LYS~? E 201 THR A 88 THR.? ULMNm 3 1apt_c04 ISOVALERYL (IVA)-VAL-VAL-LYSTA-O-ET user 1 3 RMSD = 1.37 A TRANSFORM 0.1361 -0.7982 -0.5868 0.9023 -0.1446 0.4061 -0.4090 -0.5848 0.7005 0.894 28.414 40.360 E 33 ASP A 102 ASP~? E 36 SER A 105 SER~? E 213 ASP A 100 ASP~? ULMNm 3 1amy_c06 ALPHA-1,4 GLYCAN-4-GLUCANOHYDROLASE user 5 3 RMSD = 1.37 A TRANSFORM -0.7172 0.3218 0.6181 -0.3710 0.5746 -0.7295 -0.5899 -0.7526 -0.2927 29.407 40.403 36.124 179 ASP C 20 ASP~? 227 GLU C 90 GLU.? 289 ASP C 26 ASP~? ULMNm 3 1pjh_c00 ENOYL-COA ISOMERASE; ECI1P user 10 3 RMSD = 1.37 A TRANSFORM 0.6310 0.7728 0.0687 -0.6324 0.4610 0.6225 0.4493 -0.4362 0.7796 -12.535 67.672 158.971 A 70 ALA C 46 ALA^? A 126 LEU A 42 LEU^? A 158 GLU A 21 GLU~? ULMNm 3 1pjh_c01 ENOYL-COA ISOMERASE; ECI1P user 11 3 RMSD = 1.37 A TRANSFORM 0.2738 -0.8217 -0.4998 0.8659 0.4368 -0.2439 0.4187 -0.3660 0.8311 -59.282 -19.107 163.623 B 70 ALA C 46 ALA^? B 126 LEU A 42 LEU^? B 158 GLU A 21 GLU~? ULMNm 3 1pjh_c02 ENOYL-COA ISOMERASE; ECI1P user 13 3 RMSD = 1.38 A TRANSFORM -0.8529 0.0069 0.5220 -0.1874 -0.9374 -0.2937 0.4873 -0.3483 0.8008 39.195 -16.152 160.235 C 70 ALA C 46 ALA^? C 126 LEU A 42 LEU^? C 158 GLU A 21 GLU~? ULMNm 3 1rne_c04 RENIN (ACTIVATED, GLYCOSYLATED, INHIuser 1 3 RMSD = 1.38 A TRANSFORM -0.3965 -0.5110 -0.7626 0.3759 0.6675 -0.6427 0.8375 -0.5415 -0.0725 -19.208 -3.732 68.455 32 ASP A 102 ASP~? 35 SER A 105 SER~? 215 ASP A 100 ASP~? ULMNm 3 1j53_c00 DNA POLYMERASE III, EPSILON CHAIN user 2 3 RMSD = 1.39 A TRANSFORM 0.0168 -0.8130 0.5820 0.5444 0.4957 0.6767 -0.8387 0.3055 0.4509 -7.527 13.442 13.340 A 14 GLU B 34 GLU~? A 61 GLU B 78 GLU~? A 162 HIS B 83 HIS~? ULMNm 3 1mro_c00 METHYL-COENZYME M REDUCTASE user 3 3 RMSD = 1.39 A TRANSFORM 0.5406 -0.3233 -0.7766 -0.7354 -0.6299 -0.2497 -0.4085 0.7061 -0.5784 -2.276 27.615 -24.081 A 465 GLY C 99 GLY^? A 501 ASP B 26 ASP~? B 367 TYR A 103 TYR~? ULMNm 3 2jxr_c04 LIGAND CP-081282 user 2 3 RMSD = 1.39 A TRANSFORM 0.2618 0.9509 -0.1653 -0.8652 0.3071 0.3964 0.4277 0.0393 0.9031 0.909 93.357 47.529 A 32 ASP B 102 ASP~? A 35 SER B 105 SER~? A 215 ASP B 100 ASP~? ULMNm 3 1mro_c01 METHYL-COENZYME M REDUCTASE user 3 3 RMSD = 1.39 A TRANSFORM 0.8929 0.3192 -0.3175 0.0512 0.6286 0.7760 0.4473 -0.7092 0.5449 15.722 64.294 -42.379 D 465 GLY C 99 GLY^? D 501 ASP B 26 ASP~? E 367 TYR A 103 TYR~? ULMNm 3 1cdg_c00 CYCLODEXTRIN GLYCOSYLTRANSFERASE (E.user 3 3 RMSD = 1.40 A TRANSFORM -0.4837 -0.7246 0.4909 0.8066 -0.5868 -0.0714 0.3398 0.3614 0.8683 75.949 81.073 63.797 229 ASP C 26 ASP~? 264 GLU C 90 GLU.? 328 ASP C 20 ASP~? ULMNm 3 1dj1_c00 CYTOCHROME C PEROXIDASE user 2 3 RMSD = 1.41 A TRANSFORM -0.4288 0.8775 0.2149 0.8748 0.4627 -0.1439 -0.2257 0.1263 -0.9660 15.958 6.152 1.845 A 48 ALA B 37 ALA.? A 52 HIS B 72 HIS~? A 191 TRP B 106 TRP~? ULMNm 3 1bgl_c08 BETA-GALACTOSIDASE user 3 3 RMSD = 1.42 A TRANSFORM -0.7788 0.5550 0.2922 0.6084 0.5552 0.5671 0.1525 0.6195 -0.7701 19.104 135.471 -12.981 A 461 GLU B 53 GLU.? A 503 TYR B 50 TYR^? A 537 GLU B 57 GLU^? ULMNm 3 1mro_c01 METHYL-COENZYME M REDUCTASE user 2 3 RMSD = 1.42 A TRANSFORM 0.6200 0.5904 -0.5168 0.6527 -0.7536 -0.0778 -0.4354 -0.2891 -0.8526 15.890 35.545 -56.416 D 465 GLY B 99 GLY^? D 501 ASP A 26 ASP~? E 367 TYR C 103 TYR~? ULMNm 3 1mro_c00 METHYL-COENZYME M REDUCTASE user 2 3 RMSD = 1.42 A TRANSFORM -0.1406 0.9423 -0.3038 -0.8842 0.0185 0.4667 0.4454 0.3342 0.8306 19.531 45.778 -9.310 A 465 GLY B 99 GLY^? A 501 ASP A 26 ASP~? B 367 TYR C 103 TYR~? ULMNm 3 2jxr_c04 LIGAND CP-081282 user 3 3 RMSD = 1.42 A TRANSFORM 0.5625 0.1179 -0.8184 -0.5703 -0.6614 -0.4872 -0.5987 0.7407 -0.3047 -18.944 69.387 39.423 A 32 ASP C 102 ASP~? A 35 SER C 105 SER~? A 215 ASP C 100 ASP~? ULMNm 3 1gim_c00 ADENYLOSUCCINATE SYNTHETASE user 1 3 RMSD = 1.42 A TRANSFORM 0.1236 -0.3060 0.9440 -0.8996 0.3669 0.2368 -0.4188 -0.8785 -0.2300 25.395 59.488 40.517 13 ASP A 100 ASP~? 41 HIS C 84 HIS~? 224 GLN C 87 GLN.? ULMNm 3 1euu_c00 SIALIDASE user 2 3 RMSD = 1.43 A TRANSFORM 0.2534 -0.9119 0.3230 -0.7485 -0.3963 -0.5317 0.6128 -0.1070 -0.7829 15.286 -0.751 5.182 92 ASP B 20 ASP~? 260 GLU B 59 GLU^? 370 TYR B 86 TYR.? ULMNm 3 1h19_c00 LEUKOTRIENE A-4 HYDROLASE user 3 3 RMSD = 1.44 A TRANSFORM -0.2226 -0.6743 -0.7041 0.9034 -0.4141 0.1110 -0.3665 -0.6114 0.7014 30.842 -4.314 36.221 A 271 GLN C 25 GLN~? A 296 GLU C 21 GLU~? A 383 TYR B 60 TYR^? ULMNm 3 1stc_c02 CAMP-DEPENDENT PROTEIN KINASE user 1 3 RMSD = 1.45 A TRANSFORM -0.3343 0.4693 0.8173 -0.2686 0.7838 -0.5599 -0.9034 -0.4067 -0.1360 30.987 0.895 16.669 E 166 ASP A 100 ASP~? E 168 LYS C 81 LYS~? E 201 THR C 88 THR.? ULMNm 3 1pnl_c00 PENICILLIN AMIDOHYDROLASE user 1 3 RMSD = 1.45 A TRANSFORM 0.3414 0.8588 0.3821 -0.5041 -0.1759 0.8455 0.7933 -0.4813 0.3729 35.161 68.565 42.215 B 1 SER A 105 SER~? B 69 ALA A 109 ALA~? B 241 ASN A 108 ASN~? ULMNm 3 2tdt_c00 TETRAHYDRODIPICOLINATE N-SUCCINYLTRAuser 1 3 RMSD = 1.46 A TRANSFORM -0.1582 0.6092 0.7771 -0.5041 0.6269 -0.5941 -0.8491 -0.4857 0.2079 13.862 5.141 29.999 141 ASP B 20 ASP~? 166 GLY C 45 GLY^? 169 GLU A 21 GLU~? ULMNm 3 1eag_c04 PEPTIDE INHIBITOR user 2 3 RMSD = 1.48 A TRANSFORM 0.9930 0.0607 -0.1017 0.0870 -0.9567 0.2776 -0.0805 -0.2845 -0.9553 25.533 1.122 -9.118 A 32 ASP B 102 ASP~? A 35 SER B 105 SER~? A 218 ASP B 100 ASP~? ULMNm 3 1rne_c04 RENIN (ACTIVATED, GLYCOSYLATED, INHIuser 2 3 RMSD = 1.48 A TRANSFORM 0.1833 -0.6839 0.7061 0.9254 -0.1222 -0.3587 0.3316 0.7192 0.6105 0.820 -10.754 91.040 32 ASP B 102 ASP~? 35 SER B 105 SER~? 215 ASP B 100 ASP~? ULMNm 3 1zrz_c02 PROTEIN KINASE C, IOTA user 1 3 RMSD = 1.48 A TRANSFORM 0.3342 0.4417 0.8326 0.9326 -0.2827 -0.2244 0.1363 0.8515 -0.5064 22.055 23.665 2.055 A 369 ASP A 100 ASP~? A 371 LYS C 81 LYS~? A 407 THR C 88 THR.? ULMNm 3 2jxr_c04 LIGAND CP-081282 user 1 3 RMSD = 1.48 A TRANSFORM 0.9235 0.1466 0.3545 -0.1520 -0.7087 0.6889 0.3523 -0.6901 -0.6322 0.676 84.424 17.555 A 32 ASP A 102 ASP~? A 35 SER A 105 SER~? A 215 ASP A 100 ASP~? ULMNm 3 1stc_c02 CAMP-DEPENDENT PROTEIN KINASE user 3 3 RMSD = 1.49 A TRANSFORM 0.2727 -0.9571 0.0976 0.5204 0.2321 0.8218 -0.8092 -0.1733 0.5614 5.820 15.213 31.154 E 166 ASP C 100 ASP~? E 168 LYS B 81 LYS~? E 201 THR B 88 THR.? ULMNm 3 1apt_c04 ISOVALERYL (IVA)-VAL-VAL-LYSTA-O-ET user 2 3 RMSD = 1.49 A TRANSFORM 0.2439 -0.1101 0.9635 0.1292 0.9884 0.0802 -0.9612 0.1049 0.2553 31.060 35.113 43.882 E 33 ASP B 102 ASP~? E 36 SER B 105 SER~? E 213 ASP B 100 ASP~?