USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 186 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 Set 1.1: A 9 CYS SG : rot 70:sc= 0.585 USER MOD Set 1.2: A 12 CYS SG : rot -55:sc= -1.23 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.8 K(o=-4.9,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 104:sc= -0.154 USER MOD Set 1.5: A 23 CYS SG : rot 153:sc= 0.472 USER MOD Set 1.6: A 26 CYS SG : rot -131:sc= -0.734 USER MOD Single : A 6 MET CE :methyl -135:sc= -0.6 (180deg=-3.83!) USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 148:sc= -0.249 (180deg=-1.79) USER MOD Single : A 17 GLN : amide:sc= -2! C(o=-2!,f=-2.4!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 25 MET CE :methyl 172:sc= -0.339 (180deg=-0.605) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0289 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.795 1.753 2.972 1.00 0.00 N ATOM 47 CA ALA A 5 -10.813 2.807 3.202 1.00 0.00 C ATOM 48 C ALA A 5 -9.458 2.430 2.612 1.00 0.00 C ATOM 49 O ALA A 5 -8.932 1.349 2.877 1.00 0.00 O ATOM 50 CB ALA A 5 -10.683 3.091 4.691 1.00 0.00 C ATOM 0 HA ALA A 5 -11.160 3.711 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.947 3.879 4.848 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.647 3.411 5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.361 2.186 5.207 1.00 0.00 H new ATOM 56 N MET A 6 -8.896 3.330 1.813 1.00 0.00 N ATOM 57 CA MET A 6 -7.603 3.095 1.186 1.00 0.00 C ATOM 58 C MET A 6 -6.480 3.196 2.208 1.00 0.00 C ATOM 59 O MET A 6 -6.721 3.462 3.385 1.00 0.00 O ATOM 60 CB MET A 6 -7.372 4.111 0.069 1.00 0.00 C ATOM 61 CG MET A 6 -8.143 3.803 -1.206 1.00 0.00 C ATOM 62 SD MET A 6 -9.510 4.945 -1.486 1.00 0.00 S ATOM 63 CE MET A 6 -10.796 4.180 -0.502 1.00 0.00 C ATOM 0 H MET A 6 -9.317 4.230 1.585 1.00 0.00 H new ATOM 0 HA MET A 6 -7.604 2.088 0.768 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.657 5.101 0.425 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.307 4.149 -0.161 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.462 3.843 -2.056 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.530 2.785 -1.155 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.726 4.162 -1.070 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.504 3.160 -0.251 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.941 4.752 0.415 1.00 0.00 H new ATOM 73 N TRP A 7 -5.250 2.993 1.752 1.00 0.00 N ATOM 74 CA TRP A 7 -4.092 3.076 2.635 1.00 0.00 C ATOM 75 C TRP A 7 -2.921 3.773 1.958 1.00 0.00 C ATOM 76 O TRP A 7 -2.872 3.894 0.734 1.00 0.00 O ATOM 77 CB TRP A 7 -3.664 1.688 3.125 1.00 0.00 C ATOM 78 CG TRP A 7 -3.390 0.692 2.033 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.308 -0.030 1.321 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.101 0.295 1.543 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.667 -0.851 0.418 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.315 -0.669 0.537 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.789 0.662 1.855 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.265 -1.268 -0.153 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.253 0.066 1.165 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.010 -0.890 0.173 1.00 0.00 C ATOM 0 H TRP A 7 -5.029 2.771 0.781 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.393 3.671 3.497 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.767 1.794 3.735 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.445 1.290 3.773 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.379 0.034 1.448 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.125 -1.490 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.591 1.397 2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.450 -2.006 -0.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.271 0.344 1.397 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.844 -1.339 -0.346 1.00 0.00 H new ATOM 97 N ALA A 8 -1.977 4.223 2.774 1.00 0.00 N ATOM 98 CA ALA A 8 -0.790 4.908 2.277 1.00 0.00 C ATOM 99 C ALA A 8 0.447 4.042 2.481 1.00 0.00 C ATOM 100 O ALA A 8 0.801 3.705 3.611 1.00 0.00 O ATOM 101 CB ALA A 8 -0.621 6.250 2.973 1.00 0.00 C ATOM 0 H ALA A 8 -2.011 4.125 3.789 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.915 5.087 1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.270 6.749 2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.495 6.872 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.516 6.092 4.046 1.00 0.00 H new ATOM 107 N CYS A 9 1.094 3.674 1.382 1.00 0.00 N ATOM 108 CA CYS A 9 2.282 2.837 1.440 1.00 0.00 C ATOM 109 C CYS A 9 3.445 3.564 2.099 1.00 0.00 C ATOM 110 O CYS A 9 3.449 4.790 2.202 1.00 0.00 O ATOM 111 CB CYS A 9 2.679 2.387 0.038 1.00 0.00 C ATOM 112 SG CYS A 9 3.827 0.989 0.012 1.00 0.00 S ATOM 0 H CYS A 9 0.814 3.944 0.439 1.00 0.00 H new ATOM 0 HA CYS A 9 2.043 1.963 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.779 2.115 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.134 3.227 -0.487 1.00 0.00 H new ATOM 0 HG CYS A 9 3.209 -0.087 0.400 1.00 0.00 H new ATOM 117 N GLN A 10 4.435 2.795 2.536 1.00 0.00 N ATOM 118 CA GLN A 10 5.611 3.360 3.176 1.00 0.00 C ATOM 119 C GLN A 10 6.873 3.006 2.394 1.00 0.00 C ATOM 120 O GLN A 10 7.944 2.821 2.973 1.00 0.00 O ATOM 121 CB GLN A 10 5.731 2.861 4.619 1.00 0.00 C ATOM 122 CG GLN A 10 4.400 2.782 5.351 1.00 0.00 C ATOM 123 CD GLN A 10 3.894 1.360 5.486 1.00 0.00 C ATOM 124 OE1 GLN A 10 3.120 0.911 4.505 1.00 0.00 O flip ATOM 125 NE2 GLN A 10 4.196 0.672 6.462 1.00 0.00 N flip ATOM 0 H GLN A 10 4.444 1.778 2.458 1.00 0.00 H new ATOM 0 HA GLN A 10 5.501 4.444 3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.193 1.874 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.399 3.524 5.169 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.508 3.221 6.343 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.660 3.378 4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.794 1.058 7.193 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.848 -0.284 6.539 1.00 0.00 H new ATOM 134 N HIS A 11 6.741 2.919 1.072 1.00 0.00 N ATOM 135 CA HIS A 11 7.866 2.597 0.206 1.00 0.00 C ATOM 136 C HIS A 11 7.831 3.492 -1.021 1.00 0.00 C ATOM 137 O HIS A 11 8.757 4.264 -1.270 1.00 0.00 O ATOM 138 CB HIS A 11 7.819 1.125 -0.212 1.00 0.00 C ATOM 139 CG HIS A 11 9.127 0.602 -0.701 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.448 0.505 -2.038 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.209 0.142 -0.021 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.668 0.008 -2.161 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.145 -0.219 -0.952 1.00 0.00 N ATOM 0 H HIS A 11 5.861 3.068 0.578 1.00 0.00 H new ATOM 0 HA HIS A 11 8.794 2.767 0.752 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.492 0.525 0.637 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.072 1.002 -0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.311 0.074 1.052 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.184 -0.180 -3.091 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.067 -0.603 -0.744 1.00 0.00 H new ATOM 152 N CYS A 12 6.736 3.405 -1.764 1.00 0.00 N ATOM 153 CA CYS A 12 6.546 4.222 -2.940 1.00 0.00 C ATOM 154 C CYS A 12 5.966 5.569 -2.529 1.00 0.00 C ATOM 155 O CYS A 12 6.273 6.599 -3.124 1.00 0.00 O ATOM 156 CB CYS A 12 5.610 3.521 -3.916 1.00 0.00 C ATOM 157 SG CYS A 12 4.078 2.906 -3.185 1.00 0.00 S ATOM 0 H CYS A 12 5.964 2.769 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 7.506 4.379 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.360 4.214 -4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.141 2.684 -4.370 1.00 0.00 H new ATOM 0 HG CYS A 12 4.358 2.124 -2.185 1.00 0.00 H new ATOM 162 N THR A 13 5.133 5.532 -1.488 1.00 0.00 N ATOM 163 CA THR A 13 4.487 6.724 -0.932 1.00 0.00 C ATOM 164 C THR A 13 3.256 7.131 -1.739 1.00 0.00 C ATOM 165 O THR A 13 2.976 8.317 -1.919 1.00 0.00 O ATOM 166 CB THR A 13 5.487 7.889 -0.808 1.00 0.00 C ATOM 167 OG1 THR A 13 5.183 8.683 0.324 1.00 0.00 O ATOM 168 CG2 THR A 13 5.540 8.819 -2.008 1.00 0.00 C ATOM 0 H THR A 13 4.885 4.669 -1.003 1.00 0.00 H new ATOM 0 HA THR A 13 4.143 6.470 0.071 1.00 0.00 H new ATOM 0 HB THR A 13 6.458 7.401 -0.725 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.828 9.418 0.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.272 9.606 -1.826 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.828 8.253 -2.894 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.558 9.266 -2.166 1.00 0.00 H new ATOM 176 N PHE A 14 2.512 6.138 -2.205 1.00 0.00 N ATOM 177 CA PHE A 14 1.305 6.384 -2.972 1.00 0.00 C ATOM 178 C PHE A 14 0.099 5.784 -2.266 1.00 0.00 C ATOM 179 O PHE A 14 0.239 4.966 -1.356 1.00 0.00 O ATOM 180 CB PHE A 14 1.439 5.790 -4.372 1.00 0.00 C ATOM 181 CG PHE A 14 0.266 6.068 -5.267 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.058 7.367 -5.623 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.512 5.030 -5.753 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.137 7.626 -6.447 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.593 5.283 -6.578 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.905 6.582 -6.925 1.00 0.00 C ATOM 0 H PHE A 14 2.727 5.151 -2.063 1.00 0.00 H new ATOM 0 HA PHE A 14 1.162 7.461 -3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.341 6.186 -4.839 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.571 4.711 -4.287 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.539 8.187 -5.252 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.272 4.012 -5.485 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.379 8.643 -6.717 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.192 4.465 -6.950 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.748 6.782 -7.569 1.00 0.00 H new ATOM 196 N MET A 15 -1.080 6.188 -2.701 1.00 0.00 N ATOM 197 CA MET A 15 -2.318 5.685 -2.122 1.00 0.00 C ATOM 198 C MET A 15 -2.708 4.383 -2.789 1.00 0.00 C ATOM 199 O MET A 15 -2.366 4.135 -3.945 1.00 0.00 O ATOM 200 CB MET A 15 -3.441 6.715 -2.264 1.00 0.00 C ATOM 201 CG MET A 15 -4.416 6.716 -1.099 1.00 0.00 C ATOM 202 SD MET A 15 -5.861 7.750 -1.403 1.00 0.00 S ATOM 203 CE MET A 15 -6.683 6.816 -2.691 1.00 0.00 C ATOM 0 H MET A 15 -1.210 6.864 -3.454 1.00 0.00 H new ATOM 0 HA MET A 15 -2.157 5.504 -1.059 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.002 7.708 -2.360 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.989 6.518 -3.185 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.740 5.694 -0.901 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.905 7.067 -0.203 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.762 6.947 -2.603 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.353 7.173 -3.667 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.436 5.759 -2.588 1.00 0.00 H new ATOM 213 N ASN A 16 -3.390 3.535 -2.042 1.00 0.00 N ATOM 214 CA ASN A 16 -3.784 2.238 -2.549 1.00 0.00 C ATOM 215 C ASN A 16 -5.199 1.868 -2.111 1.00 0.00 C ATOM 216 O ASN A 16 -5.674 2.312 -1.069 1.00 0.00 O ATOM 217 CB ASN A 16 -2.786 1.212 -2.039 1.00 0.00 C ATOM 218 CG ASN A 16 -2.517 0.112 -3.037 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.056 -0.986 -2.928 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.672 0.403 -4.016 1.00 0.00 N ATOM 0 H ASN A 16 -3.682 3.723 -1.083 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.787 2.262 -3.639 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.849 1.713 -1.796 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.162 0.774 -1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.445 -0.300 -4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.249 1.330 -4.066 1.00 0.00 H new ATOM 227 N GLN A 17 -5.867 1.048 -2.920 1.00 0.00 N ATOM 228 CA GLN A 17 -7.229 0.617 -2.621 1.00 0.00 C ATOM 229 C GLN A 17 -7.276 -0.252 -1.363 1.00 0.00 C ATOM 230 O GLN A 17 -6.249 -0.762 -0.913 1.00 0.00 O ATOM 231 CB GLN A 17 -7.809 -0.145 -3.805 1.00 0.00 C ATOM 232 CG GLN A 17 -8.505 0.745 -4.822 1.00 0.00 C ATOM 233 CD GLN A 17 -9.873 1.206 -4.360 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.837 0.440 -4.377 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.965 2.463 -3.943 1.00 0.00 N ATOM 0 H GLN A 17 -5.486 0.669 -3.787 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.830 1.508 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.008 -0.692 -4.302 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.519 -0.885 -3.437 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.882 1.616 -5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.608 0.203 -5.762 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.140 3.063 -3.946 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.861 2.829 -3.620 1.00 0.00 H new ATOM 244 N PRO A 18 -8.474 -0.426 -0.774 1.00 0.00 N ATOM 245 CA PRO A 18 -8.653 -1.232 0.440 1.00 0.00 C ATOM 246 C PRO A 18 -8.545 -2.734 0.183 1.00 0.00 C ATOM 247 O PRO A 18 -8.533 -3.531 1.120 1.00 0.00 O ATOM 248 CB PRO A 18 -10.069 -0.875 0.891 1.00 0.00 C ATOM 249 CG PRO A 18 -10.778 -0.497 -0.362 1.00 0.00 C ATOM 250 CD PRO A 18 -9.746 0.154 -1.243 1.00 0.00 C ATOM 0 HA PRO A 18 -7.879 -1.020 1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.554 -1.719 1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.062 -0.052 1.606 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.208 -1.374 -0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.601 0.187 -0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.922 -0.065 -2.296 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.755 1.239 -1.137 1.00 0.00 H new ATOM 258 N GLY A 19 -8.465 -3.118 -1.088 1.00 0.00 N ATOM 259 CA GLY A 19 -8.359 -4.525 -1.430 1.00 0.00 C ATOM 260 C GLY A 19 -6.989 -4.884 -1.973 1.00 0.00 C ATOM 261 O GLY A 19 -6.635 -6.060 -2.062 1.00 0.00 O ATOM 0 H GLY A 19 -8.472 -2.482 -1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.566 -5.128 -0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.118 -4.775 -2.171 1.00 0.00 H new ATOM 265 N THR A 20 -6.220 -3.865 -2.338 1.00 0.00 N ATOM 266 CA THR A 20 -4.883 -4.064 -2.876 1.00 0.00 C ATOM 267 C THR A 20 -3.835 -3.985 -1.777 1.00 0.00 C ATOM 268 O THR A 20 -2.949 -3.136 -1.818 1.00 0.00 O ATOM 269 CB THR A 20 -4.589 -3.009 -3.936 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.213 -1.782 -3.607 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.060 -3.401 -5.314 1.00 0.00 C ATOM 0 H THR A 20 -6.503 -2.888 -2.270 1.00 0.00 H new ATOM 0 HA THR A 20 -4.841 -5.057 -3.324 1.00 0.00 H new ATOM 0 HB THR A 20 -3.504 -2.911 -3.952 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.543 -1.158 -3.258 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.820 -2.606 -6.020 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.563 -4.321 -5.620 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.138 -3.559 -5.299 1.00 0.00 H new ATOM 279 N GLY A 21 -3.934 -4.875 -0.796 1.00 0.00 N ATOM 280 CA GLY A 21 -2.974 -4.878 0.292 1.00 0.00 C ATOM 281 C GLY A 21 -1.550 -4.749 -0.204 1.00 0.00 C ATOM 282 O GLY A 21 -0.696 -4.178 0.473 1.00 0.00 O ATOM 0 H GLY A 21 -4.658 -5.591 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.196 -4.056 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.076 -5.801 0.863 1.00 0.00 H new ATOM 286 N HIS A 22 -1.297 -5.265 -1.403 1.00 0.00 N ATOM 287 CA HIS A 22 0.028 -5.182 -1.989 1.00 0.00 C ATOM 288 C HIS A 22 0.305 -3.739 -2.408 1.00 0.00 C ATOM 289 O HIS A 22 0.443 -2.873 -1.554 1.00 0.00 O ATOM 290 CB HIS A 22 0.155 -6.145 -3.175 1.00 0.00 C ATOM 291 CG HIS A 22 0.300 -7.578 -2.769 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.641 -8.246 -2.014 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.285 -8.474 -3.017 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.242 -9.490 -1.815 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.924 -9.654 -2.413 1.00 0.00 N ATOM 0 H HIS A 22 -1.990 -5.741 -1.981 1.00 0.00 H new ATOM 0 HA HIS A 22 0.772 -5.479 -1.250 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.724 -6.043 -3.811 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.018 -5.857 -3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.186 -8.294 -3.584 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.778 -10.244 -1.258 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.468 -10.517 -2.425 1.00 0.00 H new ATOM 304 N CYS A 23 0.369 -3.468 -3.710 1.00 0.00 N ATOM 305 CA CYS A 23 0.603 -2.113 -4.188 1.00 0.00 C ATOM 306 C CYS A 23 0.766 -2.075 -5.701 1.00 0.00 C ATOM 307 O CYS A 23 1.193 -3.051 -6.318 1.00 0.00 O ATOM 308 CB CYS A 23 1.835 -1.505 -3.524 1.00 0.00 C ATOM 309 SG CYS A 23 1.548 0.134 -2.817 1.00 0.00 S ATOM 0 H CYS A 23 0.263 -4.166 -4.446 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.273 -1.523 -3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.180 -2.175 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.637 -1.438 -4.259 1.00 0.00 H new ATOM 0 HG CYS A 23 2.370 0.330 -1.829 1.00 0.00 H new ATOM 314 N GLU A 24 0.435 -0.931 -6.286 1.00 0.00 N ATOM 315 CA GLU A 24 0.556 -0.741 -7.723 1.00 0.00 C ATOM 316 C GLU A 24 1.740 0.168 -8.033 1.00 0.00 C ATOM 317 O GLU A 24 1.779 0.822 -9.076 1.00 0.00 O ATOM 318 CB GLU A 24 -0.733 -0.145 -8.292 1.00 0.00 C ATOM 319 CG GLU A 24 -1.548 -1.131 -9.112 1.00 0.00 C ATOM 320 CD GLU A 24 -3.003 -0.721 -9.241 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.784 -1.005 -8.308 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.360 -0.116 -10.274 1.00 0.00 O ATOM 0 H GLU A 24 0.079 -0.118 -5.783 1.00 0.00 H new ATOM 0 HA GLU A 24 0.725 -1.711 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.346 0.226 -7.470 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.483 0.714 -8.915 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.110 -1.220 -10.106 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.492 -2.116 -8.649 1.00 0.00 H new ATOM 329 N MET A 25 2.705 0.203 -7.117 1.00 0.00 N ATOM 330 CA MET A 25 3.891 1.024 -7.285 1.00 0.00 C ATOM 331 C MET A 25 5.136 0.207 -6.977 1.00 0.00 C ATOM 332 O MET A 25 5.999 0.027 -7.835 1.00 0.00 O ATOM 333 CB MET A 25 3.826 2.251 -6.376 1.00 0.00 C ATOM 334 CG MET A 25 3.288 3.493 -7.068 1.00 0.00 C ATOM 335 SD MET A 25 4.598 4.597 -7.631 1.00 0.00 S ATOM 336 CE MET A 25 5.435 3.550 -8.819 1.00 0.00 C ATOM 0 H MET A 25 2.684 -0.332 -6.249 1.00 0.00 H new ATOM 0 HA MET A 25 3.937 1.364 -8.320 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.196 2.023 -5.516 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.824 2.462 -5.993 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.679 3.194 -7.921 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.634 4.032 -6.382 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.181 4.135 -9.358 1.00 0.00 H new ATOM 0 HE2 MET A 25 5.926 2.728 -8.298 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.709 3.149 -9.526 1.00 0.00 H new ATOM 346 N CYS A 26 5.221 -0.301 -5.749 1.00 0.00 N ATOM 347 CA CYS A 26 6.357 -1.104 -5.350 1.00 0.00 C ATOM 348 C CYS A 26 6.156 -2.565 -5.744 1.00 0.00 C ATOM 349 O CYS A 26 7.050 -3.185 -6.319 1.00 0.00 O ATOM 350 CB CYS A 26 6.579 -0.995 -3.846 1.00 0.00 C ATOM 351 SG CYS A 26 5.083 -1.136 -2.842 1.00 0.00 S ATOM 0 H CYS A 26 4.517 -0.168 -5.023 1.00 0.00 H new ATOM 0 HA CYS A 26 7.238 -0.726 -5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.279 -1.773 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.053 -0.037 -3.632 1.00 0.00 H new ATOM 0 HG CYS A 26 5.048 -0.166 -1.977 1.00 0.00 H new ATOM 356 N SER A 27 4.983 -3.112 -5.404 1.00 0.00 N ATOM 357 CA SER A 27 4.644 -4.510 -5.688 1.00 0.00 C ATOM 358 C SER A 27 4.954 -5.347 -4.464 1.00 0.00 C ATOM 359 O SER A 27 5.411 -6.486 -4.557 1.00 0.00 O ATOM 360 CB SER A 27 5.400 -5.047 -6.903 1.00 0.00 C ATOM 361 OG SER A 27 4.773 -6.206 -7.425 1.00 0.00 O ATOM 0 H SER A 27 4.243 -2.598 -4.925 1.00 0.00 H new ATOM 0 HA SER A 27 3.581 -4.567 -5.924 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.448 -4.278 -7.674 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.427 -5.281 -6.622 1.00 0.00 H new ATOM 0 HG SER A 27 4.679 -6.875 -6.715 1.00 0.00 H new ATOM 367 N LEU A 28 4.718 -4.739 -3.313 1.00 0.00 N ATOM 368 CA LEU A 28 4.973 -5.355 -2.036 1.00 0.00 C ATOM 369 C LEU A 28 3.684 -5.452 -1.228 1.00 0.00 C ATOM 370 O LEU A 28 2.659 -4.906 -1.624 1.00 0.00 O ATOM 371 CB LEU A 28 5.995 -4.507 -1.297 1.00 0.00 C ATOM 372 CG LEU A 28 7.449 -4.967 -1.425 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.377 -3.964 -0.763 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.637 -6.351 -0.826 1.00 0.00 C ATOM 0 H LEU A 28 4.340 -3.794 -3.246 1.00 0.00 H new ATOM 0 HA LEU A 28 5.357 -6.365 -2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.923 -3.482 -1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.730 -4.489 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 28 7.698 -5.026 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.408 -4.303 -0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.267 -2.993 -1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.123 -3.875 0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.679 -6.654 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.369 -6.330 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.998 -7.063 -1.348 1.00 0.00 H new ATOM 386 N PRO A 29 3.724 -6.144 -0.081 1.00 0.00 N ATOM 387 CA PRO A 29 2.556 -6.309 0.786 1.00 0.00 C ATOM 388 C PRO A 29 2.257 -5.057 1.604 1.00 0.00 C ATOM 389 O PRO A 29 3.096 -4.166 1.722 1.00 0.00 O ATOM 390 CB PRO A 29 2.966 -7.463 1.700 1.00 0.00 C ATOM 391 CG PRO A 29 4.451 -7.376 1.779 1.00 0.00 C ATOM 392 CD PRO A 29 4.917 -6.814 0.459 1.00 0.00 C ATOM 0 HA PRO A 29 1.645 -6.496 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.511 -7.368 2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.647 -8.423 1.293 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.759 -6.734 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.888 -8.358 1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.742 -6.115 0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.270 -7.601 -0.208 1.00 0.00 H new ATOM 400 N ARG A 30 1.053 -4.998 2.169 1.00 0.00 N ATOM 401 CA ARG A 30 0.640 -3.862 2.979 1.00 0.00 C ATOM 402 C ARG A 30 1.359 -3.846 4.319 1.00 0.00 C ATOM 403 O ARG A 30 1.230 -2.899 5.096 1.00 0.00 O ATOM 404 CB ARG A 30 -0.871 -3.903 3.193 1.00 0.00 C ATOM 405 CG ARG A 30 -1.564 -2.578 2.920 1.00 0.00 C ATOM 406 CD ARG A 30 -2.480 -2.178 4.066 1.00 0.00 C ATOM 407 NE ARG A 30 -3.874 -2.524 3.800 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.876 -2.262 4.635 1.00 0.00 C ATOM 409 NH1 ARG A 30 -4.642 -1.652 5.791 1.00 0.00 N ATOM 410 NH2 ARG A 30 -6.114 -2.610 4.315 1.00 0.00 N ATOM 0 H ARG A 30 0.346 -5.728 2.078 1.00 0.00 H new ATOM 0 HA ARG A 30 0.907 -2.949 2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.300 -4.667 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.075 -4.205 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.816 -1.801 2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.143 -2.653 2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.152 -2.672 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.399 -1.104 4.237 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.092 -2.995 2.922 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.691 -1.382 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.413 -1.453 6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.299 -3.079 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.882 -2.409 4.955 1.00 0.00 H new ATOM 424 N THR A 31 2.108 -4.902 4.586 1.00 0.00 N ATOM 425 CA THR A 31 2.840 -5.017 5.834 1.00 0.00 C ATOM 426 C THR A 31 4.171 -5.740 5.627 1.00 0.00 C ATOM 427 O THR A 31 4.714 -6.339 6.554 1.00 0.00 O ATOM 428 CB THR A 31 1.979 -5.749 6.869 1.00 0.00 C ATOM 429 OG1 THR A 31 2.276 -5.299 8.179 1.00 0.00 O ATOM 430 CG2 THR A 31 2.144 -7.256 6.853 1.00 0.00 C ATOM 0 H THR A 31 2.225 -5.693 3.953 1.00 0.00 H new ATOM 0 HA THR A 31 3.065 -4.016 6.202 1.00 0.00 H new ATOM 0 HB THR A 31 0.951 -5.517 6.590 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.715 -5.777 8.824 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.502 -7.700 7.614 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.866 -7.642 5.872 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.183 -7.510 7.062 1.00 0.00 H new