USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 Single : A 2 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-4) USER MOD Single : A 5 GLN : amide:sc= 0.334 K(o=0.33,f=-4.4!) USER MOD Single : A 9 MET CE :methyl -160:sc= -0.0485 (180deg=-0.366) USER MOD Single : A 11 THR OG1 : rot 80:sc= -0.721 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0245 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.089 -0.622 -4.967 1.00 74.31 N ATOM 9 CA HIS A 2 -6.798 -0.021 -5.283 1.00 12.12 C ATOM 10 C HIS A 2 -5.817 -0.203 -4.128 1.00 74.24 C ATOM 11 O HIS A 2 -6.207 -0.182 -2.959 1.00 54.51 O ATOM 12 CB HIS A 2 -6.967 1.468 -5.593 1.00 31.00 C ATOM 13 CG HIS A 2 -5.763 2.292 -5.251 1.00 42.13 C ATOM 14 ND1 HIS A 2 -5.672 3.050 -4.103 1.00 61.23 N ATOM 15 CD2 HIS A 2 -4.597 2.472 -5.914 1.00 64.23 C ATOM 16 CE1 HIS A 2 -4.501 3.662 -4.077 1.00 72.10 C ATOM 17 NE2 HIS A 2 -3.830 3.327 -5.163 1.00 52.31 N ATOM 0 HA HIS A 2 -6.396 -0.525 -6.162 1.00 12.12 H new ATOM 0 HB2 HIS A 2 -7.189 1.587 -6.653 1.00 31.00 H new ATOM 0 HB3 HIS A 2 -7.827 1.850 -5.043 1.00 31.00 H new ATOM 0 HD2 HIS A 2 -4.321 2.026 -6.858 1.00 64.23 H new ATOM 0 HE1 HIS A 2 -4.152 4.324 -3.299 1.00 72.10 H new ATOM 0 HE2 HIS A 2 -2.894 3.651 -5.405 1.00 52.31 H new ATOM 24 N CYS A 3 -4.544 -0.382 -4.462 1.00 63.54 N ATOM 25 CA CYS A 3 -3.508 -0.570 -3.455 1.00 44.04 C ATOM 26 C CYS A 3 -2.226 0.157 -3.851 1.00 53.02 C ATOM 27 O CYS A 3 -2.036 0.513 -5.014 1.00 53.32 O ATOM 28 CB CYS A 3 -3.221 -2.060 -3.259 1.00 62.44 C ATOM 29 SG CYS A 3 -4.675 -3.038 -2.760 1.00 13.11 S ATOM 0 H CYS A 3 -4.205 -0.401 -5.424 1.00 63.54 H new ATOM 0 HA CYS A 3 -3.869 -0.150 -2.516 1.00 44.04 H new ATOM 0 HB2 CYS A 3 -2.824 -2.468 -4.188 1.00 62.44 H new ATOM 0 HB3 CYS A 3 -2.444 -2.173 -2.503 1.00 62.44 H new ATOM 33 N ILE A 4 -1.351 0.375 -2.875 1.00 64.44 N ATOM 34 CA ILE A 4 -0.087 1.058 -3.123 1.00 14.23 C ATOM 35 C ILE A 4 1.059 0.384 -2.377 1.00 25.45 C ATOM 36 O ILE A 4 0.890 -0.080 -1.249 1.00 15.43 O ATOM 37 CB ILE A 4 -0.156 2.538 -2.702 1.00 75.13 C ATOM 38 CG1 ILE A 4 -0.470 2.654 -1.209 1.00 64.51 C ATOM 39 CG2 ILE A 4 -1.202 3.274 -3.527 1.00 13.33 C ATOM 40 CD1 ILE A 4 0.762 2.791 -0.341 1.00 71.31 C ATOM 0 H ILE A 4 -1.494 0.089 -1.906 1.00 64.44 H new ATOM 0 HA ILE A 4 0.097 1.000 -4.196 1.00 14.23 H new ATOM 0 HB ILE A 4 0.815 2.998 -2.886 1.00 75.13 H new ATOM 0 HG12 ILE A 4 -1.116 3.517 -1.048 1.00 64.51 H new ATOM 0 HG13 ILE A 4 -1.030 1.774 -0.894 1.00 64.51 H new ATOM 0 HG21 ILE A 4 -1.240 4.319 -3.218 1.00 13.33 H new ATOM 0 HG22 ILE A 4 -0.939 3.217 -4.583 1.00 13.33 H new ATOM 0 HG23 ILE A 4 -2.178 2.814 -3.371 1.00 13.33 H new ATOM 0 HD11 ILE A 4 0.464 2.868 0.705 1.00 71.31 H new ATOM 0 HD12 ILE A 4 1.399 1.916 -0.473 1.00 71.31 H new ATOM 0 HD13 ILE A 4 1.312 3.687 -0.629 1.00 71.31 H new ATOM 51 N GLN A 5 2.224 0.332 -3.013 1.00 31.12 N ATOM 52 CA GLN A 5 3.398 -0.286 -2.408 1.00 71.21 C ATOM 53 C GLN A 5 4.348 0.773 -1.860 1.00 4.32 C ATOM 54 O GLN A 5 4.666 1.749 -2.540 1.00 11.24 O ATOM 55 CB GLN A 5 4.125 -1.161 -3.432 1.00 12.41 C ATOM 56 CG GLN A 5 4.402 -0.452 -4.749 1.00 12.22 C ATOM 57 CD GLN A 5 3.285 -0.636 -5.757 1.00 24.02 C ATOM 58 OE1 GLN A 5 2.314 0.120 -5.771 1.00 60.05 O ATOM 59 NE2 GLN A 5 3.418 -1.646 -6.609 1.00 4.52 N ATOM 0 H GLN A 5 2.381 0.710 -3.947 1.00 31.12 H new ATOM 0 HA GLN A 5 3.063 -0.911 -1.580 1.00 71.21 H new ATOM 0 HB2 GLN A 5 5.069 -1.498 -3.005 1.00 12.41 H new ATOM 0 HB3 GLN A 5 3.527 -2.051 -3.627 1.00 12.41 H new ATOM 0 HG2 GLN A 5 4.545 0.612 -4.561 1.00 12.22 H new ATOM 0 HG3 GLN A 5 5.333 -0.829 -5.171 1.00 12.22 H new ATOM 0 HE21 GLN A 5 4.240 -2.248 -6.562 1.00 4.52 H new ATOM 0 HE22 GLN A 5 2.698 -1.819 -7.311 1.00 4.52 H new ATOM 66 N VAL A 6 4.799 0.573 -0.625 1.00 12.32 N ATOM 67 CA VAL A 6 5.715 1.509 0.016 1.00 33.35 C ATOM 68 C VAL A 6 6.624 0.798 1.010 1.00 62.23 C ATOM 69 O VAL A 6 6.314 -0.285 1.508 1.00 60.14 O ATOM 70 CB VAL A 6 4.951 2.629 0.747 1.00 40.10 C ATOM 71 CG1 VAL A 6 4.512 3.706 -0.235 1.00 3.35 C ATOM 72 CG2 VAL A 6 3.754 2.058 1.494 1.00 51.43 C ATOM 0 H VAL A 6 4.545 -0.229 -0.049 1.00 12.32 H new ATOM 0 HA VAL A 6 6.322 1.948 -0.776 1.00 33.35 H new ATOM 0 HB VAL A 6 5.621 3.086 1.475 1.00 40.10 H new ATOM 0 HG11 VAL A 6 3.974 4.489 0.300 1.00 3.35 H new ATOM 0 HG12 VAL A 6 5.389 4.135 -0.720 1.00 3.35 H new ATOM 0 HG13 VAL A 6 3.859 3.267 -0.989 1.00 3.35 H new ATOM 0 HG21 VAL A 6 3.226 2.863 2.005 1.00 51.43 H new ATOM 0 HG22 VAL A 6 3.081 1.574 0.787 1.00 51.43 H new ATOM 0 HG23 VAL A 6 4.097 1.327 2.227 1.00 51.43 H new ATOM 82 N PRO A 7 7.776 1.416 1.306 1.00 5.43 N ATOM 83 CA PRO A 7 8.755 0.859 2.246 1.00 52.11 C ATOM 84 C PRO A 7 8.256 0.885 3.687 1.00 62.44 C ATOM 85 O PRO A 7 7.561 1.807 4.112 1.00 51.41 O ATOM 86 CB PRO A 7 9.966 1.781 2.083 1.00 54.34 C ATOM 87 CG PRO A 7 9.399 3.071 1.599 1.00 31.44 C ATOM 88 CD PRO A 7 8.212 2.707 0.751 1.00 53.14 C ATOM 0 HA PRO A 7 8.968 -0.190 2.039 1.00 52.11 H new ATOM 0 HB2 PRO A 7 10.495 1.911 3.027 1.00 54.34 H new ATOM 0 HB3 PRO A 7 10.682 1.371 1.371 1.00 54.34 H new ATOM 0 HG2 PRO A 7 9.102 3.705 2.434 1.00 31.44 H new ATOM 0 HG3 PRO A 7 10.136 3.629 1.021 1.00 31.44 H new ATOM 0 HD2 PRO A 7 7.425 3.459 0.818 1.00 53.14 H new ATOM 0 HD3 PRO A 7 8.482 2.621 -0.302 1.00 53.14 H new ATOM 93 N PRO A 8 8.618 -0.153 4.456 1.00 10.30 N ATOM 94 CA PRO A 8 9.444 -1.257 3.962 1.00 55.12 C ATOM 95 C PRO A 8 8.700 -2.134 2.960 1.00 31.30 C ATOM 96 O PRO A 8 7.484 -2.022 2.806 1.00 12.22 O ATOM 97 CB PRO A 8 9.773 -2.050 5.228 1.00 72.24 C ATOM 98 CG PRO A 8 8.660 -1.741 6.167 1.00 21.44 C ATOM 99 CD PRO A 8 8.248 -0.326 5.872 1.00 72.15 C ATOM 0 HA PRO A 8 10.324 -0.900 3.428 1.00 55.12 H new ATOM 0 HB2 PRO A 8 9.832 -3.119 5.022 1.00 72.24 H new ATOM 0 HB3 PRO A 8 10.736 -1.752 5.643 1.00 72.24 H new ATOM 0 HG2 PRO A 8 7.826 -2.428 6.023 1.00 21.44 H new ATOM 0 HG3 PRO A 8 8.983 -1.845 7.203 1.00 21.44 H new ATOM 0 HD2 PRO A 8 7.180 -0.177 6.030 1.00 72.15 H new ATOM 0 HD3 PRO A 8 8.767 0.386 6.513 1.00 72.15 H new ATOM 104 N MET A 9 9.437 -3.007 2.283 1.00 32.23 N ATOM 105 CA MET A 9 8.845 -3.906 1.298 1.00 10.23 C ATOM 106 C MET A 9 7.517 -4.463 1.799 1.00 73.11 C ATOM 107 O MET A 9 6.573 -4.628 1.029 1.00 63.43 O ATOM 108 CB MET A 9 9.806 -5.053 0.979 1.00 21.24 C ATOM 109 CG MET A 9 11.025 -4.622 0.181 1.00 0.22 C ATOM 110 SD MET A 9 10.685 -4.480 -1.584 1.00 54.53 S ATOM 111 CE MET A 9 10.538 -6.205 -2.040 1.00 15.51 C ATOM 0 H MET A 9 10.445 -3.112 2.398 1.00 32.23 H new ATOM 0 HA MET A 9 8.659 -3.335 0.388 1.00 10.23 H new ATOM 0 HB2 MET A 9 10.136 -5.509 1.912 1.00 21.24 H new ATOM 0 HB3 MET A 9 9.270 -5.821 0.421 1.00 21.24 H new ATOM 0 HG2 MET A 9 11.380 -3.662 0.557 1.00 0.22 H new ATOM 0 HG3 MET A 9 11.829 -5.342 0.335 1.00 0.22 H new ATOM 0 HE1 MET A 9 10.683 -6.311 -3.115 1.00 15.51 H new ATOM 0 HE2 MET A 9 11.295 -6.786 -1.513 1.00 15.51 H new ATOM 0 HE3 MET A 9 9.547 -6.570 -1.770 1.00 15.51 H new ATOM 119 N ALA A 10 7.453 -4.749 3.095 1.00 21.41 N ATOM 120 CA ALA A 10 6.239 -5.286 3.700 1.00 51.14 C ATOM 121 C ALA A 10 5.329 -4.165 4.192 1.00 63.44 C ATOM 122 O ALA A 10 5.156 -3.977 5.397 1.00 53.22 O ATOM 123 CB ALA A 10 6.590 -6.225 4.844 1.00 75.33 C ATOM 0 H ALA A 10 8.227 -4.618 3.747 1.00 21.41 H new ATOM 0 HA ALA A 10 5.700 -5.847 2.937 1.00 51.14 H new ATOM 0 HB1 ALA A 10 5.674 -6.618 5.286 1.00 75.33 H new ATOM 0 HB2 ALA A 10 7.194 -7.050 4.465 1.00 75.33 H new ATOM 0 HB3 ALA A 10 7.154 -5.681 5.602 1.00 75.33 H new ATOM 129 N THR A 11 4.749 -3.424 3.254 1.00 72.34 N ATOM 130 CA THR A 11 3.858 -2.321 3.593 1.00 63.44 C ATOM 131 C THR A 11 3.019 -1.903 2.391 1.00 74.14 C ATOM 132 O THR A 11 3.494 -1.182 1.513 1.00 11.03 O ATOM 133 CB THR A 11 4.645 -1.101 4.106 1.00 41.44 C ATOM 134 OG1 THR A 11 5.850 -1.531 4.750 1.00 20.20 O ATOM 135 CG2 THR A 11 3.807 -0.286 5.079 1.00 63.32 C ATOM 0 H THR A 11 4.880 -3.567 2.253 1.00 72.34 H new ATOM 0 HA THR A 11 3.200 -2.678 4.385 1.00 63.44 H new ATOM 0 HB THR A 11 4.895 -0.472 3.252 1.00 41.44 H new ATOM 0 HG1 THR A 11 6.526 -1.740 4.072 1.00 20.20 H new ATOM 0 HG21 THR A 11 4.384 0.570 5.428 1.00 63.32 H new ATOM 0 HG22 THR A 11 2.905 0.064 4.577 1.00 63.32 H new ATOM 0 HG23 THR A 11 3.530 -0.908 5.930 1.00 63.32 H new ATOM 143 N GLU A 12 1.771 -2.358 2.357 1.00 50.43 N ATOM 144 CA GLU A 12 0.868 -2.030 1.261 1.00 74.15 C ATOM 145 C GLU A 12 -0.483 -1.558 1.793 1.00 55.14 C ATOM 146 O GLU A 12 -1.109 -2.231 2.611 1.00 64.11 O ATOM 147 CB GLU A 12 0.675 -3.242 0.349 1.00 73.54 C ATOM 148 CG GLU A 12 1.679 -3.315 -0.789 1.00 23.00 C ATOM 149 CD GLU A 12 1.775 -4.702 -1.394 1.00 63.05 C ATOM 150 OE1 GLU A 12 0.735 -5.225 -1.845 1.00 3.11 O ATOM 151 OE2 GLU A 12 2.889 -5.266 -1.417 1.00 14.41 O ATOM 0 H GLU A 12 1.362 -2.955 3.076 1.00 50.43 H new ATOM 0 HA GLU A 12 1.316 -1.220 0.685 1.00 74.15 H new ATOM 0 HB2 GLU A 12 0.749 -4.151 0.946 1.00 73.54 H new ATOM 0 HB3 GLU A 12 -0.332 -3.216 -0.068 1.00 73.54 H new ATOM 0 HG2 GLU A 12 1.396 -2.603 -1.564 1.00 23.00 H new ATOM 0 HG3 GLU A 12 2.660 -3.014 -0.423 1.00 23.00 H new ATOM 156 N ILE A 13 -0.924 -0.396 1.320 1.00 4.20 N ATOM 157 CA ILE A 13 -2.200 0.165 1.747 1.00 11.43 C ATOM 158 C ILE A 13 -3.254 0.028 0.653 1.00 12.33 C ATOM 159 O ILE A 13 -3.113 0.592 -0.433 1.00 23.11 O ATOM 160 CB ILE A 13 -2.061 1.651 2.129 1.00 52.21 C ATOM 161 CG1 ILE A 13 -0.902 1.842 3.110 1.00 73.41 C ATOM 162 CG2 ILE A 13 -3.361 2.167 2.729 1.00 3.34 C ATOM 163 CD1 ILE A 13 -0.690 3.283 3.521 1.00 24.35 C ATOM 0 H ILE A 13 -0.417 0.174 0.642 1.00 4.20 H new ATOM 0 HA ILE A 13 -2.516 -0.399 2.625 1.00 11.43 H new ATOM 0 HB ILE A 13 -1.847 2.225 1.227 1.00 52.21 H new ATOM 0 HG12 ILE A 13 -1.088 1.242 4.001 1.00 73.41 H new ATOM 0 HG13 ILE A 13 0.014 1.463 2.656 1.00 73.41 H new ATOM 0 HG21 ILE A 13 -3.247 3.218 2.994 1.00 3.34 H new ATOM 0 HG22 ILE A 13 -4.165 2.061 2.001 1.00 3.34 H new ATOM 0 HG23 ILE A 13 -3.603 1.592 3.623 1.00 3.34 H new ATOM 0 HD11 ILE A 13 0.147 3.344 4.217 1.00 24.35 H new ATOM 0 HD12 ILE A 13 -0.473 3.885 2.639 1.00 24.35 H new ATOM 0 HD13 ILE A 13 -1.591 3.660 4.004 1.00 24.35 H new ATOM 174 N CYS A 14 -4.311 -0.720 0.949 1.00 72.32 N ATOM 175 CA CYS A 14 -5.391 -0.930 -0.008 1.00 75.32 C ATOM 176 C CYS A 14 -6.606 -0.077 0.347 1.00 4.32 C ATOM 177 O CYS A 14 -7.224 -0.265 1.396 1.00 61.13 O ATOM 178 CB CYS A 14 -5.785 -2.408 -0.049 1.00 54.51 C ATOM 179 SG CYS A 14 -4.539 -3.487 -0.822 1.00 73.50 S ATOM 0 H CYS A 14 -4.443 -1.191 1.844 1.00 72.32 H new ATOM 0 HA CYS A 14 -5.034 -0.629 -0.993 1.00 75.32 H new ATOM 0 HB2 CYS A 14 -5.968 -2.753 0.969 1.00 54.51 H new ATOM 0 HB3 CYS A 14 -6.724 -2.508 -0.593 1.00 54.51 H new ATOM 183 N PHE A 15 -6.943 0.859 -0.532 1.00 12.13 N ATOM 184 CA PHE A 15 -8.082 1.740 -0.312 1.00 15.04 C ATOM 185 C PHE A 15 -9.374 0.939 -0.183 1.00 71.13 C ATOM 186 O PHE A 15 -9.388 -0.273 -0.400 1.00 35.15 O ATOM 187 CB PHE A 15 -8.207 2.747 -1.459 1.00 42.40 C ATOM 188 CG PHE A 15 -7.498 4.046 -1.197 1.00 23.31 C ATOM 189 CD1 PHE A 15 -6.119 4.081 -1.061 1.00 73.23 C ATOM 190 CD2 PHE A 15 -8.209 5.228 -1.086 1.00 72.41 C ATOM 191 CE1 PHE A 15 -5.464 5.274 -0.818 1.00 33.12 C ATOM 192 CE2 PHE A 15 -7.560 6.424 -0.844 1.00 50.41 C ATOM 193 CZ PHE A 15 -6.186 6.448 -0.712 1.00 43.52 C ATOM 0 H PHE A 15 -6.443 1.027 -1.405 1.00 12.13 H new ATOM 0 HA PHE A 15 -7.914 2.280 0.620 1.00 15.04 H new ATOM 0 HB2 PHE A 15 -7.806 2.301 -2.369 1.00 42.40 H new ATOM 0 HB3 PHE A 15 -9.263 2.949 -1.641 1.00 42.40 H new ATOM 0 HD1 PHE A 15 -5.550 3.167 -1.146 1.00 73.23 H new ATOM 0 HD2 PHE A 15 -9.284 5.216 -1.190 1.00 72.41 H new ATOM 0 HE1 PHE A 15 -4.389 5.289 -0.711 1.00 33.12 H new ATOM 0 HE2 PHE A 15 -8.127 7.339 -0.758 1.00 50.41 H new ATOM 0 HZ PHE A 15 -5.676 7.382 -0.526 1.00 43.52 H new ATOM 202 N SER A 16 -10.457 1.624 0.173 1.00 64.33 N ATOM 203 CA SER A 16 -11.753 0.975 0.334 1.00 4.30 C ATOM 204 C SER A 16 -12.145 0.221 -0.932 1.00 53.13 C ATOM 205 O SER A 16 -12.671 -0.890 -0.869 1.00 71.44 O ATOM 206 CB SER A 16 -12.825 2.010 0.680 1.00 60.31 C ATOM 207 OG SER A 16 -12.629 3.210 -0.049 1.00 2.14 O ATOM 0 H SER A 16 -10.462 2.628 0.355 1.00 64.33 H new ATOM 0 HA SER A 16 -11.674 0.258 1.151 1.00 4.30 H new ATOM 0 HB2 SER A 16 -13.812 1.604 0.459 1.00 60.31 H new ATOM 0 HB3 SER A 16 -12.799 2.222 1.749 1.00 60.31 H new ATOM 0 HG SER A 16 -13.328 3.855 0.188 1.00 2.14 H new ATOM 212 N ASP A 17 -11.887 0.835 -2.081 1.00 71.22 N ATOM 213 CA ASP A 17 -12.212 0.223 -3.365 1.00 33.23 C ATOM 214 C ASP A 17 -11.634 -1.185 -3.459 1.00 41.44 C ATOM 215 O ASP A 17 -12.368 -2.158 -3.633 1.00 71.12 O ATOM 216 CB ASP A 17 -11.681 1.084 -4.514 1.00 3.15 C ATOM 217 CG ASP A 17 -10.360 1.745 -4.177 1.00 54.13 C ATOM 218 OD1 ASP A 17 -9.552 1.126 -3.452 1.00 74.31 O ATOM 219 OD2 ASP A 17 -10.132 2.884 -4.640 1.00 65.00 O ATOM 0 H ASP A 17 -11.454 1.756 -2.150 1.00 71.22 H new ATOM 0 HA ASP A 17 -13.297 0.156 -3.443 1.00 33.23 H new ATOM 0 HB2 ASP A 17 -11.558 0.464 -5.402 1.00 3.15 H new ATOM 0 HB3 ASP A 17 -12.416 1.851 -4.760 1.00 3.15 H new