USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -173:sc= -0.74 USER MOD Single : A 8 GLN : amide:sc= -0.0506 K(o=-0.051,f=-1.7!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.135 1.104 0.330 1.00 61.13 N ATOM 2 CA GLY A 1 9.965 -0.017 -0.071 1.00 22.52 C ATOM 3 C GLY A 1 9.150 -1.241 -0.436 1.00 4.32 C ATOM 4 O GLY A 1 9.198 -1.710 -1.574 1.00 11.54 O ATOM 0 H1 GLY A 1 9.740 1.916 0.569 1.00 61.13 H new ATOM 0 H2 GLY A 1 8.501 1.364 -0.452 1.00 61.13 H new ATOM 0 HA2 GLY A 1 10.577 0.275 -0.924 1.00 22.52 H new ATOM 0 HA3 GLY A 1 10.648 -0.268 0.741 1.00 22.52 H new ATOM 8 N ARG A 2 8.401 -1.762 0.530 1.00 72.10 N ATOM 9 CA ARG A 2 7.574 -2.941 0.304 1.00 41.33 C ATOM 10 C ARG A 2 6.185 -2.545 -0.188 1.00 20.44 C ATOM 11 O ARG A 2 5.731 -1.416 0.001 1.00 72.42 O ATOM 12 CB ARG A 2 7.456 -3.762 1.590 1.00 13.32 C ATOM 13 CG ARG A 2 8.640 -4.682 1.835 1.00 11.20 C ATOM 14 CD ARG A 2 8.476 -6.007 1.108 1.00 52.34 C ATOM 15 NE ARG A 2 9.334 -7.049 1.666 1.00 33.43 N ATOM 16 CZ ARG A 2 10.655 -7.063 1.530 1.00 74.11 C ATOM 17 NH1 ARG A 2 11.267 -6.097 0.859 1.00 0.53 N ATOM 18 NH2 ARG A 2 11.368 -8.045 2.067 1.00 21.52 N ATOM 0 H ARG A 2 8.350 -1.386 1.477 1.00 72.10 H new ATOM 0 HA ARG A 2 8.053 -3.548 -0.464 1.00 41.33 H new ATOM 0 HB2 ARG A 2 7.353 -3.083 2.436 1.00 13.32 H new ATOM 0 HB3 ARG A 2 6.545 -4.359 1.548 1.00 13.32 H new ATOM 0 HG2 ARG A 2 9.556 -4.194 1.502 1.00 11.20 H new ATOM 0 HG3 ARG A 2 8.746 -4.863 2.905 1.00 11.20 H new ATOM 0 HD2 ARG A 2 7.435 -6.325 1.166 1.00 52.34 H new ATOM 0 HD3 ARG A 2 8.710 -5.872 0.052 1.00 52.34 H new ATOM 0 HE ARG A 2 8.895 -7.807 2.188 1.00 33.43 H new ATOM 0 HH11 ARG A 2 10.723 -5.340 0.445 1.00 0.53 H new ATOM 0 HH12 ARG A 2 12.282 -6.111 0.757 1.00 0.53 H new ATOM 0 HH21 ARG A 2 10.901 -8.790 2.585 1.00 21.52 H new ATOM 0 HH22 ARG A 2 12.383 -8.055 1.962 1.00 21.52 H new ATOM 32 N PRO A 3 5.493 -3.493 -0.836 1.00 71.44 N ATOM 33 CA PRO A 3 4.146 -3.268 -1.368 1.00 5.24 C ATOM 34 C PRO A 3 3.104 -3.121 -0.265 1.00 54.53 C ATOM 35 O PRO A 3 3.007 -3.964 0.628 1.00 61.51 O ATOM 36 CB PRO A 3 3.876 -4.526 -2.196 1.00 2.34 C ATOM 37 CG PRO A 3 4.741 -5.574 -1.586 1.00 61.13 C ATOM 38 CD PRO A 3 5.972 -4.861 -1.097 1.00 74.12 C ATOM 0 HA PRO A 3 4.084 -2.343 -1.942 1.00 5.24 H new ATOM 0 HB2 PRO A 3 2.824 -4.808 -2.156 1.00 2.34 H new ATOM 0 HB3 PRO A 3 4.124 -4.370 -3.246 1.00 2.34 H new ATOM 0 HG2 PRO A 3 4.228 -6.075 -0.765 1.00 61.13 H new ATOM 0 HG3 PRO A 3 4.998 -6.341 -2.316 1.00 61.13 H new ATOM 0 HD2 PRO A 3 6.374 -5.325 -0.196 1.00 74.12 H new ATOM 0 HD3 PRO A 3 6.766 -4.873 -1.843 1.00 74.12 H new ATOM 46 N CYS A 4 2.323 -2.048 -0.333 1.00 73.10 N ATOM 47 CA CYS A 4 1.287 -1.792 0.660 1.00 53.11 C ATOM 48 C CYS A 4 -0.092 -1.743 0.007 1.00 14.05 C ATOM 49 O CYS A 4 -0.456 -0.751 -0.625 1.00 62.12 O ATOM 50 CB CYS A 4 1.564 -0.477 1.390 1.00 2.54 C ATOM 51 SG CYS A 4 1.004 -0.455 3.123 1.00 21.43 S ATOM 0 H CYS A 4 2.388 -1.342 -1.066 1.00 73.10 H new ATOM 0 HA CYS A 4 1.300 -2.610 1.381 1.00 53.11 H new ATOM 0 HB2 CYS A 4 2.635 -0.278 1.363 1.00 2.54 H new ATOM 0 HB3 CYS A 4 1.075 0.335 0.851 1.00 2.54 H new ATOM 56 N TYR A 5 -0.854 -2.819 0.165 1.00 64.32 N ATOM 57 CA TYR A 5 -2.191 -2.900 -0.409 1.00 50.55 C ATOM 58 C TYR A 5 -3.242 -3.090 0.680 1.00 51.31 C ATOM 59 O TYR A 5 -3.244 -4.097 1.391 1.00 3.42 O ATOM 60 CB TYR A 5 -2.268 -4.052 -1.414 1.00 4.42 C ATOM 61 CG TYR A 5 -1.152 -4.041 -2.434 1.00 3.10 C ATOM 62 CD1 TYR A 5 -0.828 -2.880 -3.126 1.00 40.13 C ATOM 63 CD2 TYR A 5 -0.421 -5.190 -2.706 1.00 73.44 C ATOM 64 CE1 TYR A 5 0.191 -2.866 -4.060 1.00 61.23 C ATOM 65 CE2 TYR A 5 0.600 -5.186 -3.635 1.00 2.44 C ATOM 66 CZ TYR A 5 0.903 -4.020 -4.311 1.00 75.51 C ATOM 67 OH TYR A 5 1.918 -4.011 -5.239 1.00 75.41 O ATOM 0 H TYR A 5 -0.568 -3.648 0.686 1.00 64.32 H new ATOM 0 HA TYR A 5 -2.395 -1.961 -0.925 1.00 50.55 H new ATOM 0 HB2 TYR A 5 -2.245 -4.998 -0.872 1.00 4.42 H new ATOM 0 HB3 TYR A 5 -3.225 -4.006 -1.934 1.00 4.42 H new ATOM 0 HD1 TYR A 5 -1.382 -1.974 -2.931 1.00 40.13 H new ATOM 0 HD2 TYR A 5 -0.656 -6.104 -2.181 1.00 73.44 H new ATOM 0 HE1 TYR A 5 0.428 -1.956 -4.591 1.00 61.23 H new ATOM 0 HE2 TYR A 5 1.159 -6.089 -3.832 1.00 2.44 H new ATOM 0 HH TYR A 5 2.318 -4.904 -5.295 1.00 75.41 H new ATOM 77 N THR A 6 -4.138 -2.116 0.806 1.00 3.45 N ATOM 78 CA THR A 6 -5.195 -2.174 1.807 1.00 30.02 C ATOM 79 C THR A 6 -6.524 -1.698 1.232 1.00 45.10 C ATOM 80 O THR A 6 -6.626 -1.399 0.042 1.00 2.23 O ATOM 81 CB THR A 6 -4.847 -1.318 3.040 1.00 71.25 C ATOM 82 OG1 THR A 6 -4.666 0.048 2.654 1.00 11.34 O ATOM 83 CG2 THR A 6 -3.584 -1.831 3.715 1.00 22.42 C ATOM 0 H THR A 6 -4.152 -1.277 0.226 1.00 3.45 H new ATOM 0 HA THR A 6 -5.286 -3.217 2.110 1.00 30.02 H new ATOM 0 HB THR A 6 -5.673 -1.388 3.748 1.00 71.25 H new ATOM 0 HG1 THR A 6 -4.339 0.564 3.420 1.00 11.34 H new ATOM 0 HG21 THR A 6 -3.358 -1.211 4.583 1.00 22.42 H new ATOM 0 HG22 THR A 6 -3.735 -2.862 4.035 1.00 22.42 H new ATOM 0 HG23 THR A 6 -2.752 -1.788 3.012 1.00 22.42 H new ATOM 91 N LEU A 7 -7.541 -1.630 2.084 1.00 43.44 N ATOM 92 CA LEU A 7 -8.866 -1.190 1.660 1.00 33.15 C ATOM 93 C LEU A 7 -8.861 0.296 1.314 1.00 71.23 C ATOM 94 O LEU A 7 -9.571 0.734 0.409 1.00 41.34 O ATOM 95 CB LEU A 7 -9.892 -1.465 2.760 1.00 54.34 C ATOM 96 CG LEU A 7 -10.542 -2.850 2.740 1.00 51.31 C ATOM 97 CD1 LEU A 7 -9.675 -3.858 3.478 1.00 2.40 C ATOM 98 CD2 LEU A 7 -11.935 -2.794 3.350 1.00 32.02 C ATOM 0 H LEU A 7 -7.474 -1.874 3.072 1.00 43.44 H new ATOM 0 HA LEU A 7 -9.140 -1.752 0.767 1.00 33.15 H new ATOM 0 HB2 LEU A 7 -9.405 -1.328 3.726 1.00 54.34 H new ATOM 0 HB3 LEU A 7 -10.680 -0.715 2.690 1.00 54.34 H new ATOM 0 HG LEU A 7 -10.634 -3.172 1.703 1.00 51.31 H new ATOM 0 HD11 LEU A 7 -10.154 -4.837 3.453 1.00 2.40 H new ATOM 0 HD12 LEU A 7 -8.699 -3.919 2.997 1.00 2.40 H new ATOM 0 HD13 LEU A 7 -9.550 -3.541 4.514 1.00 2.40 H new ATOM 0 HD21 LEU A 7 -12.382 -3.788 3.327 1.00 32.02 H new ATOM 0 HD22 LEU A 7 -11.867 -2.450 4.382 1.00 32.02 H new ATOM 0 HD23 LEU A 7 -12.555 -2.104 2.778 1.00 32.02 H new ATOM 110 N GLN A 8 -8.055 1.064 2.038 1.00 61.44 N ATOM 111 CA GLN A 8 -7.956 2.500 1.806 1.00 34.24 C ATOM 112 C GLN A 8 -6.821 2.819 0.838 1.00 34.44 C ATOM 113 O GLN A 8 -6.362 3.958 0.760 1.00 44.41 O ATOM 114 CB GLN A 8 -7.737 3.238 3.128 1.00 61.30 C ATOM 115 CG GLN A 8 -8.813 2.960 4.165 1.00 74.31 C ATOM 116 CD GLN A 8 -8.387 3.349 5.567 1.00 30.41 C ATOM 117 OE1 GLN A 8 -7.213 3.623 5.818 1.00 62.45 O ATOM 118 NE2 GLN A 8 -9.340 3.375 6.491 1.00 73.11 N ATOM 0 H GLN A 8 -7.461 0.716 2.791 1.00 61.44 H new ATOM 0 HA GLN A 8 -8.893 2.836 1.361 1.00 34.24 H new ATOM 0 HB2 GLN A 8 -6.768 2.954 3.537 1.00 61.30 H new ATOM 0 HB3 GLN A 8 -7.699 4.310 2.934 1.00 61.30 H new ATOM 0 HG2 GLN A 8 -9.718 3.507 3.900 1.00 74.31 H new ATOM 0 HG3 GLN A 8 -9.064 1.900 4.147 1.00 74.31 H new ATOM 0 HE21 GLN A 8 -10.300 3.141 6.240 1.00 73.11 H new ATOM 0 HE22 GLN A 8 -9.112 3.629 7.452 1.00 73.11 H new ATOM 127 N SER A 9 -6.375 1.806 0.103 1.00 73.52 N ATOM 128 CA SER A 9 -5.291 1.977 -0.857 1.00 74.44 C ATOM 129 C SER A 9 -4.036 2.509 -0.171 1.00 32.42 C ATOM 130 O SER A 9 -3.720 3.695 -0.263 1.00 63.33 O ATOM 131 CB SER A 9 -5.717 2.931 -1.974 1.00 53.40 C ATOM 132 OG SER A 9 -4.829 2.855 -3.076 1.00 23.30 O ATOM 0 H SER A 9 -6.748 0.858 0.154 1.00 73.52 H new ATOM 0 HA SER A 9 -5.063 1.002 -1.288 1.00 74.44 H new ATOM 0 HB2 SER A 9 -6.728 2.686 -2.300 1.00 53.40 H new ATOM 0 HB3 SER A 9 -5.743 3.952 -1.594 1.00 53.40 H new ATOM 0 HG SER A 9 -5.124 3.473 -3.777 1.00 23.30 H new ATOM 138 N CYS A 10 -3.326 1.623 0.519 1.00 72.04 N ATOM 139 CA CYS A 10 -2.106 2.000 1.222 1.00 5.20 C ATOM 140 C CYS A 10 -1.031 2.457 0.240 1.00 14.31 C ATOM 141 O CYS A 10 -1.005 2.027 -0.913 1.00 50.12 O ATOM 142 CB CYS A 10 -1.586 0.824 2.052 1.00 52.21 C ATOM 143 SG CYS A 10 -0.242 1.262 3.201 1.00 42.12 S ATOM 0 H CYS A 10 -3.575 0.638 0.606 1.00 72.04 H new ATOM 0 HA CYS A 10 -2.342 2.830 1.888 1.00 5.20 H new ATOM 0 HB2 CYS A 10 -2.413 0.401 2.622 1.00 52.21 H new ATOM 0 HB3 CYS A 10 -1.233 0.045 1.377 1.00 52.21 H new ATOM 148 N PHE A 11 -0.146 3.332 0.706 1.00 11.02 N ATOM 149 CA PHE A 11 0.930 3.850 -0.131 1.00 60.44 C ATOM 150 C PHE A 11 2.173 2.970 -0.024 1.00 35.33 C ATOM 151 O PHE A 11 2.381 2.265 0.963 1.00 24.44 O ATOM 152 CB PHE A 11 1.272 5.286 0.271 1.00 31.23 C ATOM 153 CG PHE A 11 0.290 6.301 -0.240 1.00 12.44 C ATOM 154 CD1 PHE A 11 -0.066 6.327 -1.579 1.00 23.12 C ATOM 155 CD2 PHE A 11 -0.277 7.229 0.619 1.00 31.22 C ATOM 156 CE1 PHE A 11 -0.969 7.261 -2.051 1.00 3.43 C ATOM 157 CE2 PHE A 11 -1.181 8.164 0.152 1.00 11.23 C ATOM 158 CZ PHE A 11 -1.528 8.180 -1.184 1.00 2.13 C ATOM 0 H PHE A 11 -0.153 3.697 1.658 1.00 11.02 H new ATOM 0 HA PHE A 11 0.588 3.842 -1.166 1.00 60.44 H new ATOM 0 HB2 PHE A 11 1.316 5.350 1.358 1.00 31.23 H new ATOM 0 HB3 PHE A 11 2.266 5.533 -0.103 1.00 31.23 H new ATOM 0 HD1 PHE A 11 0.367 5.610 -2.261 1.00 23.12 H new ATOM 0 HD2 PHE A 11 -0.009 7.221 1.665 1.00 31.22 H new ATOM 0 HE1 PHE A 11 -1.237 7.272 -3.097 1.00 3.43 H new ATOM 0 HE2 PHE A 11 -1.616 8.882 0.832 1.00 11.23 H new ATOM 0 HZ PHE A 11 -2.235 8.909 -1.551 1.00 2.13 H new ATOM 168 N PRO A 12 3.018 3.011 -1.065 1.00 13.14 N ATOM 169 CA PRO A 12 4.253 2.225 -1.112 1.00 42.21 C ATOM 170 C PRO A 12 5.298 2.724 -0.120 1.00 1.33 C ATOM 171 O PRO A 12 5.356 3.916 0.186 1.00 43.14 O ATOM 172 CB PRO A 12 4.744 2.421 -2.549 1.00 11.02 C ATOM 173 CG PRO A 12 4.159 3.724 -2.974 1.00 14.12 C ATOM 174 CD PRO A 12 2.832 3.829 -2.275 1.00 13.32 C ATOM 0 HA PRO A 12 4.082 1.183 -0.843 1.00 42.21 H new ATOM 0 HB2 PRO A 12 5.833 2.442 -2.596 1.00 11.02 H new ATOM 0 HB3 PRO A 12 4.412 1.608 -3.195 1.00 11.02 H new ATOM 0 HG2 PRO A 12 4.811 4.553 -2.699 1.00 14.12 H new ATOM 0 HG3 PRO A 12 4.034 3.761 -4.056 1.00 14.12 H new ATOM 0 HD2 PRO A 12 2.589 4.862 -2.028 1.00 13.32 H new ATOM 0 HD3 PRO A 12 2.020 3.450 -2.895 1.00 13.32 H new ATOM 182 N ASP A 13 6.119 1.808 0.379 1.00 72.21 N ATOM 183 CA ASP A 13 7.163 2.156 1.337 1.00 13.22 C ATOM 184 C ASP A 13 8.266 1.103 1.345 1.00 4.54 C ATOM 185 O ASP A 13 8.416 0.354 2.311 1.00 13.24 O ATOM 186 CB ASP A 13 6.570 2.302 2.739 1.00 75.30 C ATOM 187 CG ASP A 13 6.108 3.718 3.028 1.00 61.04 C ATOM 188 OD1 ASP A 13 6.838 4.664 2.669 1.00 24.34 O ATOM 189 OD2 ASP A 13 5.015 3.877 3.612 1.00 63.43 O ATOM 0 H ASP A 13 6.083 0.818 0.136 1.00 72.21 H new ATOM 0 HA ASP A 13 7.597 3.109 1.034 1.00 13.22 H new ATOM 0 HB2 ASP A 13 5.728 1.619 2.847 1.00 75.30 H new ATOM 0 HB3 ASP A 13 7.315 2.008 3.478 1.00 75.30 H new