USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 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 169:sc= 0.0959 USER MOD Set 1.2: A 12 CYS SG : rot -50:sc= -1.17 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.86 K(o=-4.3,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 105:sc= -0.143 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 0.943 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.126 USER MOD Set 2.1: A 6 MET CE :methyl -130:sc= -0.224 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl 180:sc= -0.182 (180deg=-0.182) USER MOD Set 2.3: A 17 GLN : amide:sc= -2.16! C(o=-2.6!,f=-2.7!) USER MOD Single : A 10 GLN : amide:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0503 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.789 1.788 2.834 1.00 0.00 N ATOM 47 CA ALA A 5 -10.788 2.798 3.151 1.00 0.00 C ATOM 48 C ALA A 5 -9.429 2.430 2.564 1.00 0.00 C ATOM 49 O ALA A 5 -8.901 1.350 2.827 1.00 0.00 O ATOM 50 CB ALA A 5 -10.681 2.981 4.658 1.00 0.00 C ATOM 0 HA ALA A 5 -11.105 3.740 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.929 3.739 4.880 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.645 3.299 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.392 2.037 5.120 1.00 0.00 H new ATOM 56 N MET A 6 -8.868 3.336 1.772 1.00 0.00 N ATOM 57 CA MET A 6 -7.572 3.108 1.149 1.00 0.00 C ATOM 58 C MET A 6 -6.453 3.207 2.178 1.00 0.00 C ATOM 59 O MET A 6 -6.701 3.472 3.354 1.00 0.00 O ATOM 60 CB MET A 6 -7.340 4.130 0.039 1.00 0.00 C ATOM 61 CG MET A 6 -8.109 3.832 -1.238 1.00 0.00 C ATOM 62 SD MET A 6 -8.824 5.312 -1.982 1.00 0.00 S ATOM 63 CE MET A 6 -7.925 5.381 -3.529 1.00 0.00 C ATOM 0 H MET A 6 -9.292 4.236 1.546 1.00 0.00 H new ATOM 0 HA MET A 6 -7.568 2.104 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.625 5.118 0.402 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.275 4.169 -0.190 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.442 3.355 -1.956 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.904 3.119 -1.020 1.00 0.00 H new ATOM 0 HE1 MET A 6 -7.517 6.382 -3.669 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.110 4.657 -3.509 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.599 5.146 -4.352 1.00 0.00 H new ATOM 73 N TRP A 7 -5.221 3.004 1.727 1.00 0.00 N ATOM 74 CA TRP A 7 -4.069 3.085 2.616 1.00 0.00 C ATOM 75 C TRP A 7 -2.893 3.781 1.946 1.00 0.00 C ATOM 76 O TRP A 7 -2.831 3.891 0.721 1.00 0.00 O ATOM 77 CB TRP A 7 -3.644 1.698 3.110 1.00 0.00 C ATOM 78 CG TRP A 7 -3.373 0.696 2.022 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.293 -0.036 1.323 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.087 0.298 1.527 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.656 -0.862 0.423 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.303 -0.674 0.531 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.773 0.671 1.827 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.257 -1.277 -0.162 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.265 0.073 1.135 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.019 -0.892 0.152 1.00 0.00 C ATOM 0 H TRP A 7 -4.995 2.783 0.757 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.376 3.680 3.476 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.746 1.804 3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.425 1.305 3.760 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.363 0.025 1.457 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.116 -1.508 -0.219 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.572 1.413 2.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.445 -2.022 -0.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.283 0.356 1.357 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.851 -1.342 -0.369 1.00 0.00 H new ATOM 97 N ALA A 8 -1.962 4.242 2.770 1.00 0.00 N ATOM 98 CA ALA A 8 -0.771 4.926 2.282 1.00 0.00 C ATOM 99 C ALA A 8 0.463 4.055 2.482 1.00 0.00 C ATOM 100 O ALA A 8 0.826 3.726 3.611 1.00 0.00 O ATOM 101 CB ALA A 8 -0.599 6.263 2.989 1.00 0.00 C ATOM 0 H ALA A 8 -2.009 4.154 3.785 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.892 5.112 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.295 6.761 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.470 6.890 2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.498 6.097 4.062 1.00 0.00 H new ATOM 107 N CYS A 9 1.096 3.674 1.380 1.00 0.00 N ATOM 108 CA CYS A 9 2.278 2.831 1.433 1.00 0.00 C ATOM 109 C CYS A 9 3.447 3.550 2.085 1.00 0.00 C ATOM 110 O CYS A 9 3.472 4.779 2.162 1.00 0.00 O ATOM 111 CB CYS A 9 2.666 2.379 0.029 1.00 0.00 C ATOM 112 SG CYS A 9 3.862 1.019 -0.003 1.00 0.00 S ATOM 0 H CYS A 9 0.808 3.937 0.438 1.00 0.00 H new ATOM 0 HA CYS A 9 2.036 1.959 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.766 2.071 -0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.082 3.228 -0.513 1.00 0.00 H new ATOM 0 HG CYS A 9 3.952 0.549 -1.212 1.00 0.00 H new ATOM 117 N GLN A 10 4.422 2.775 2.545 1.00 0.00 N ATOM 118 CA GLN A 10 5.603 3.336 3.180 1.00 0.00 C ATOM 119 C GLN A 10 6.860 2.975 2.393 1.00 0.00 C ATOM 120 O GLN A 10 7.928 2.768 2.969 1.00 0.00 O ATOM 121 CB GLN A 10 5.723 2.835 4.620 1.00 0.00 C ATOM 122 CG GLN A 10 5.923 1.331 4.727 1.00 0.00 C ATOM 123 CD GLN A 10 4.652 0.601 5.115 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.237 0.627 6.274 1.00 0.00 O ATOM 125 NE2 GLN A 10 4.028 -0.057 4.145 1.00 0.00 N ATOM 0 H GLN A 10 4.416 1.757 2.489 1.00 0.00 H new ATOM 0 HA GLN A 10 5.501 4.421 3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.560 3.340 5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.823 3.113 5.169 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.281 0.947 3.772 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.697 1.123 5.465 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.408 -0.051 3.198 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.169 -0.568 4.346 1.00 0.00 H new ATOM 134 N HIS A 11 6.726 2.910 1.070 1.00 0.00 N ATOM 135 CA HIS A 11 7.846 2.586 0.198 1.00 0.00 C ATOM 136 C HIS A 11 7.818 3.496 -1.018 1.00 0.00 C ATOM 137 O HIS A 11 8.751 4.262 -1.260 1.00 0.00 O ATOM 138 CB HIS A 11 7.782 1.120 -0.237 1.00 0.00 C ATOM 139 CG HIS A 11 9.067 0.606 -0.792 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.358 0.594 -2.139 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.154 0.081 -0.170 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.564 0.084 -2.324 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.069 -0.236 -1.145 1.00 0.00 N ATOM 0 H HIS A 11 5.848 3.079 0.580 1.00 0.00 H new ATOM 0 HA HIS A 11 8.777 2.739 0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.494 0.508 0.618 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.000 1.006 -0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.277 -0.061 0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.054 -0.049 -3.277 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.987 -0.650 -0.985 1.00 0.00 H new ATOM 152 N CYS A 12 6.722 3.428 -1.762 1.00 0.00 N ATOM 153 CA CYS A 12 6.540 4.260 -2.928 1.00 0.00 C ATOM 154 C CYS A 12 5.958 5.602 -2.506 1.00 0.00 C ATOM 155 O CYS A 12 6.272 6.639 -3.085 1.00 0.00 O ATOM 156 CB CYS A 12 5.611 3.573 -3.920 1.00 0.00 C ATOM 157 SG CYS A 12 4.081 2.931 -3.208 1.00 0.00 S ATOM 0 H CYS A 12 5.944 2.797 -1.570 1.00 0.00 H new ATOM 0 HA CYS A 12 7.504 4.422 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.358 4.281 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.149 2.750 -4.390 1.00 0.00 H new ATOM 0 HG CYS A 12 4.357 2.225 -2.152 1.00 0.00 H new ATOM 162 N THR A 13 5.114 5.553 -1.474 1.00 0.00 N ATOM 163 CA THR A 13 4.465 6.742 -0.911 1.00 0.00 C ATOM 164 C THR A 13 3.231 7.147 -1.716 1.00 0.00 C ATOM 165 O THR A 13 2.943 8.332 -1.886 1.00 0.00 O ATOM 166 CB THR A 13 5.460 7.911 -0.785 1.00 0.00 C ATOM 167 OG1 THR A 13 5.157 8.694 0.355 1.00 0.00 O ATOM 168 CG2 THR A 13 5.502 8.849 -1.978 1.00 0.00 C ATOM 0 H THR A 13 4.859 4.685 -1.002 1.00 0.00 H new ATOM 0 HA THR A 13 4.125 6.484 0.092 1.00 0.00 H new ATOM 0 HB THR A 13 6.435 7.429 -0.712 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.798 9.432 0.424 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.231 9.638 -1.795 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.788 8.291 -2.870 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.517 9.292 -2.127 1.00 0.00 H new ATOM 176 N PHE A 14 2.494 6.152 -2.190 1.00 0.00 N ATOM 177 CA PHE A 14 1.285 6.396 -2.956 1.00 0.00 C ATOM 178 C PHE A 14 0.082 5.790 -2.251 1.00 0.00 C ATOM 179 O PHE A 14 0.226 4.972 -1.343 1.00 0.00 O ATOM 180 CB PHE A 14 1.421 5.806 -4.358 1.00 0.00 C ATOM 181 CG PHE A 14 0.243 6.076 -5.250 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.092 7.371 -5.605 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.529 5.031 -5.733 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.175 7.623 -6.427 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.613 5.275 -6.556 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.936 6.572 -6.902 1.00 0.00 C ATOM 0 H PHE A 14 2.715 5.165 -2.056 1.00 0.00 H new ATOM 0 HA PHE A 14 1.138 7.473 -3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.319 6.210 -4.826 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.562 4.728 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.500 8.195 -5.235 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.281 4.015 -5.464 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.425 8.638 -6.697 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.206 4.452 -6.928 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.783 6.765 -7.544 1.00 0.00 H new ATOM 196 N MET A 15 -1.100 6.191 -2.683 1.00 0.00 N ATOM 197 CA MET A 15 -2.335 5.682 -2.102 1.00 0.00 C ATOM 198 C MET A 15 -2.723 4.381 -2.773 1.00 0.00 C ATOM 199 O MET A 15 -2.385 4.140 -3.932 1.00 0.00 O ATOM 200 CB MET A 15 -3.461 6.709 -2.236 1.00 0.00 C ATOM 201 CG MET A 15 -4.418 6.719 -1.056 1.00 0.00 C ATOM 202 SD MET A 15 -5.056 8.366 -0.693 1.00 0.00 S ATOM 203 CE MET A 15 -6.586 8.350 -1.623 1.00 0.00 C ATOM 0 H MET A 15 -1.234 6.868 -3.434 1.00 0.00 H new ATOM 0 HA MET A 15 -2.170 5.497 -1.040 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.025 7.702 -2.348 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.023 6.503 -3.147 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.252 6.048 -1.264 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.907 6.329 -0.176 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.098 9.304 -1.498 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.368 8.190 -2.679 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.225 7.546 -1.259 1.00 0.00 H new ATOM 213 N ASN A 16 -3.400 3.528 -2.026 1.00 0.00 N ATOM 214 CA ASN A 16 -3.792 2.233 -2.534 1.00 0.00 C ATOM 215 C ASN A 16 -5.205 1.857 -2.093 1.00 0.00 C ATOM 216 O ASN A 16 -5.673 2.288 -1.042 1.00 0.00 O ATOM 217 CB ASN A 16 -2.790 1.207 -2.032 1.00 0.00 C ATOM 218 CG ASN A 16 -2.519 0.113 -3.038 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.045 -0.989 -2.927 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.684 0.416 -4.023 1.00 0.00 N ATOM 0 H ASN A 16 -3.688 3.712 -1.065 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.798 2.262 -3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.854 1.709 -1.787 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.164 0.762 -1.110 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.455 -0.282 -4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.271 1.347 -4.073 1.00 0.00 H new ATOM 227 N GLN A 17 -5.878 1.046 -2.905 1.00 0.00 N ATOM 228 CA GLN A 17 -7.237 0.610 -2.602 1.00 0.00 C ATOM 229 C GLN A 17 -7.277 -0.265 -1.348 1.00 0.00 C ATOM 230 O GLN A 17 -6.248 -0.772 -0.903 1.00 0.00 O ATOM 231 CB GLN A 17 -7.820 -0.147 -3.787 1.00 0.00 C ATOM 232 CG GLN A 17 -8.522 0.745 -4.799 1.00 0.00 C ATOM 233 CD GLN A 17 -9.886 1.206 -4.325 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.828 0.418 -4.244 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.999 2.492 -4.008 1.00 0.00 N ATOM 0 H GLN A 17 -5.503 0.677 -3.779 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.839 1.498 -2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.019 -0.690 -4.289 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.527 -0.890 -3.419 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.899 1.616 -5.003 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.632 0.204 -5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.192 3.110 -4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.893 2.860 -3.683 1.00 0.00 H new ATOM 244 N PRO A 18 -8.473 -0.448 -0.757 1.00 0.00 N ATOM 245 CA PRO A 18 -8.647 -1.260 0.454 1.00 0.00 C ATOM 246 C PRO A 18 -8.533 -2.760 0.191 1.00 0.00 C ATOM 247 O PRO A 18 -8.508 -3.559 1.127 1.00 0.00 O ATOM 248 CB PRO A 18 -10.063 -0.909 0.909 1.00 0.00 C ATOM 249 CG PRO A 18 -10.776 -0.529 -0.340 1.00 0.00 C ATOM 250 CD PRO A 18 -9.750 0.129 -1.222 1.00 0.00 C ATOM 0 HA PRO A 18 -7.873 -1.049 1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.544 -1.757 1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.057 -0.089 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.204 -1.405 -0.827 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.600 0.151 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.928 -0.088 -2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.764 1.213 -1.113 1.00 0.00 H new ATOM 258 N GLY A 19 -8.462 -3.141 -1.082 1.00 0.00 N ATOM 259 CA GLY A 19 -8.350 -4.546 -1.427 1.00 0.00 C ATOM 260 C GLY A 19 -6.984 -4.897 -1.982 1.00 0.00 C ATOM 261 O GLY A 19 -6.630 -6.071 -2.087 1.00 0.00 O ATOM 0 H GLY A 19 -8.480 -2.503 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.546 -5.151 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.114 -4.799 -2.162 1.00 0.00 H new ATOM 265 N THR A 20 -6.218 -3.873 -2.336 1.00 0.00 N ATOM 266 CA THR A 20 -4.883 -4.062 -2.884 1.00 0.00 C ATOM 267 C THR A 20 -3.829 -3.993 -1.789 1.00 0.00 C ATOM 268 O THR A 20 -2.947 -3.139 -1.824 1.00 0.00 O ATOM 269 CB THR A 20 -4.599 -2.996 -3.935 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.218 -1.771 -3.584 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.085 -3.371 -5.311 1.00 0.00 C ATOM 0 H THR A 20 -6.502 -2.897 -2.252 1.00 0.00 H new ATOM 0 HA THR A 20 -4.840 -5.050 -3.343 1.00 0.00 H new ATOM 0 HB THR A 20 -3.514 -2.900 -3.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.540 -1.145 -3.253 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.851 -2.569 -6.011 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.593 -4.289 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.163 -3.528 -5.286 1.00 0.00 H new ATOM 279 N GLY A 21 -3.918 -4.898 -0.819 1.00 0.00 N ATOM 280 CA GLY A 21 -2.953 -4.911 0.264 1.00 0.00 C ATOM 281 C GLY A 21 -1.531 -4.775 -0.239 1.00 0.00 C ATOM 282 O GLY A 21 -0.672 -4.219 0.444 1.00 0.00 O ATOM 0 H GLY A 21 -4.638 -5.619 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.172 -4.097 0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.051 -5.840 0.826 1.00 0.00 H new ATOM 286 N HIS A 22 -1.287 -5.268 -1.447 1.00 0.00 N ATOM 287 CA HIS A 22 0.034 -5.176 -2.040 1.00 0.00 C ATOM 288 C HIS A 22 0.309 -3.727 -2.442 1.00 0.00 C ATOM 289 O HIS A 22 0.453 -2.873 -1.579 1.00 0.00 O ATOM 290 CB HIS A 22 0.154 -6.125 -3.238 1.00 0.00 C ATOM 291 CG HIS A 22 0.268 -7.566 -2.851 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.740 -8.254 -2.207 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.277 -8.453 -3.020 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.354 -9.501 -1.997 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.865 -9.647 -2.480 1.00 0.00 N ATOM 0 H HIS A 22 -1.984 -5.732 -2.029 1.00 0.00 H new ATOM 0 HA HIS A 22 0.783 -5.481 -1.310 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.717 -5.998 -3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.028 -5.845 -3.827 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.229 -8.258 -3.492 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.938 -10.270 -1.512 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.413 -10.507 -2.456 1.00 0.00 H new ATOM 304 N CYS A 23 0.365 -3.442 -3.740 1.00 0.00 N ATOM 305 CA CYS A 23 0.598 -2.081 -4.203 1.00 0.00 C ATOM 306 C CYS A 23 0.747 -2.026 -5.718 1.00 0.00 C ATOM 307 O CYS A 23 1.158 -2.998 -6.351 1.00 0.00 O ATOM 308 CB CYS A 23 1.841 -1.485 -3.544 1.00 0.00 C ATOM 309 SG CYS A 23 1.566 0.145 -2.814 1.00 0.00 S ATOM 0 H CYS A 23 0.253 -4.131 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.273 -1.491 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.192 -2.166 -2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.635 -1.411 -4.287 1.00 0.00 H new ATOM 0 HG CYS A 23 0.978 0.011 -1.662 1.00 0.00 H new ATOM 314 N GLU A 24 0.424 -0.871 -6.286 1.00 0.00 N ATOM 315 CA GLU A 24 0.532 -0.666 -7.721 1.00 0.00 C ATOM 316 C GLU A 24 1.736 0.217 -8.034 1.00 0.00 C ATOM 317 O GLU A 24 1.781 0.881 -9.069 1.00 0.00 O ATOM 318 CB GLU A 24 -0.748 -0.030 -8.268 1.00 0.00 C ATOM 319 CG GLU A 24 -1.597 -0.985 -9.090 1.00 0.00 C ATOM 320 CD GLU A 24 -1.396 -0.807 -10.582 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.297 -1.136 -11.076 1.00 0.00 O ATOM 322 OE2 GLU A 24 -2.338 -0.340 -11.257 1.00 0.00 O ATOM 0 H GLU A 24 0.084 -0.060 -5.770 1.00 0.00 H new ATOM 0 HA GLU A 24 0.670 -1.634 -8.203 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.342 0.346 -7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.483 0.829 -8.884 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.353 -2.011 -8.814 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.649 -0.831 -8.848 1.00 0.00 H new ATOM 329 N MET A 25 2.711 0.217 -7.128 1.00 0.00 N ATOM 330 CA MET A 25 3.915 1.010 -7.299 1.00 0.00 C ATOM 331 C MET A 25 5.143 0.163 -7.002 1.00 0.00 C ATOM 332 O MET A 25 5.980 -0.058 -7.877 1.00 0.00 O ATOM 333 CB MET A 25 3.883 2.235 -6.383 1.00 0.00 C ATOM 334 CG MET A 25 3.970 3.555 -7.129 1.00 0.00 C ATOM 335 SD MET A 25 2.676 3.738 -8.371 1.00 0.00 S ATOM 336 CE MET A 25 3.377 5.015 -9.400 1.00 0.00 C ATOM 0 H MET A 25 2.686 -0.328 -6.266 1.00 0.00 H new ATOM 0 HA MET A 25 3.964 1.353 -8.333 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.963 2.217 -5.799 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.710 2.171 -5.676 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.902 4.376 -6.415 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.944 3.632 -7.611 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.692 5.241 -10.217 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.540 5.913 -8.805 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.328 4.672 -9.808 1.00 0.00 H new ATOM 346 N CYS A 26 5.244 -0.321 -5.766 1.00 0.00 N ATOM 347 CA CYS A 26 6.366 -1.150 -5.380 1.00 0.00 C ATOM 348 C CYS A 26 6.132 -2.605 -5.783 1.00 0.00 C ATOM 349 O CYS A 26 6.993 -3.226 -6.405 1.00 0.00 O ATOM 350 CB CYS A 26 6.605 -1.057 -3.875 1.00 0.00 C ATOM 351 SG CYS A 26 5.112 -1.103 -2.859 1.00 0.00 S ATOM 0 H CYS A 26 4.564 -0.151 -5.025 1.00 0.00 H new ATOM 0 HA CYS A 26 7.251 -0.785 -5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.256 -1.878 -3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.141 -0.132 -3.664 1.00 0.00 H new ATOM 0 HG CYS A 26 5.439 -1.019 -1.604 1.00 0.00 H new ATOM 356 N SER A 27 4.968 -3.140 -5.400 1.00 0.00 N ATOM 357 CA SER A 27 4.593 -4.529 -5.686 1.00 0.00 C ATOM 358 C SER A 27 4.879 -5.379 -4.465 1.00 0.00 C ATOM 359 O SER A 27 5.292 -6.534 -4.564 1.00 0.00 O ATOM 360 CB SER A 27 5.337 -5.084 -6.902 1.00 0.00 C ATOM 361 OG SER A 27 4.690 -6.236 -7.414 1.00 0.00 O ATOM 0 H SER A 27 4.258 -2.622 -4.882 1.00 0.00 H new ATOM 0 HA SER A 27 3.529 -4.555 -5.922 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.394 -4.320 -7.677 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.361 -5.332 -6.624 1.00 0.00 H new ATOM 0 HG SER A 27 4.596 -6.902 -6.701 1.00 0.00 H new ATOM 367 N LEU A 28 4.671 -4.768 -3.309 1.00 0.00 N ATOM 368 CA LEU A 28 4.909 -5.402 -2.038 1.00 0.00 C ATOM 369 C LEU A 28 3.629 -5.432 -1.212 1.00 0.00 C ATOM 370 O LEU A 28 2.642 -4.797 -1.568 1.00 0.00 O ATOM 371 CB LEU A 28 5.986 -4.617 -1.308 1.00 0.00 C ATOM 372 CG LEU A 28 7.407 -5.145 -1.471 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.408 -4.190 -0.837 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.543 -6.535 -0.870 1.00 0.00 C ATOM 0 H LEU A 28 4.329 -3.810 -3.235 1.00 0.00 H new ATOM 0 HA LEU A 28 5.235 -6.431 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.958 -3.585 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.743 -4.601 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 28 7.622 -5.214 -2.537 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.417 -4.584 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.336 -3.215 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.189 -4.087 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.566 -6.889 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.304 -6.497 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.857 -7.217 -1.372 1.00 0.00 H new ATOM 386 N PRO A 29 3.638 -6.167 -0.093 1.00 0.00 N ATOM 387 CA PRO A 29 2.478 -6.283 0.794 1.00 0.00 C ATOM 388 C PRO A 29 2.317 -5.073 1.708 1.00 0.00 C ATOM 389 O PRO A 29 3.265 -4.322 1.936 1.00 0.00 O ATOM 390 CB PRO A 29 2.799 -7.532 1.610 1.00 0.00 C ATOM 391 CG PRO A 29 4.289 -7.568 1.675 1.00 0.00 C ATOM 392 CD PRO A 29 4.789 -6.939 0.399 1.00 0.00 C ATOM 0 HA PRO A 29 1.540 -6.340 0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.360 -7.478 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.401 -8.429 1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.653 -7.021 2.545 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.648 -8.593 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.651 -6.297 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.101 -7.694 -0.323 1.00 0.00 H new ATOM 400 N ARG A 30 1.108 -4.893 2.237 1.00 0.00 N ATOM 401 CA ARG A 30 0.820 -3.780 3.134 1.00 0.00 C ATOM 402 C ARG A 30 1.494 -3.972 4.483 1.00 0.00 C ATOM 403 O ARG A 30 1.516 -3.067 5.317 1.00 0.00 O ATOM 404 CB ARG A 30 -0.689 -3.630 3.318 1.00 0.00 C ATOM 405 CG ARG A 30 -1.171 -2.190 3.253 1.00 0.00 C ATOM 406 CD ARG A 30 -2.669 -2.091 3.494 1.00 0.00 C ATOM 407 NE ARG A 30 -3.104 -2.931 4.608 1.00 0.00 N ATOM 408 CZ ARG A 30 -2.958 -2.597 5.888 1.00 0.00 C ATOM 409 NH1 ARG A 30 -2.392 -1.443 6.220 1.00 0.00 N ATOM 410 NH2 ARG A 30 -3.382 -3.419 6.839 1.00 0.00 N ATOM 0 H ARG A 30 0.312 -5.506 2.058 1.00 0.00 H new ATOM 0 HA ARG A 30 1.218 -2.871 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.200 -4.210 2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.973 -4.056 4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.642 -1.594 3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.930 -1.769 2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.935 -1.054 3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.201 -2.385 2.589 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.545 -3.825 4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.066 -0.807 5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.283 -1.193 7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.819 -4.306 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.271 -3.164 7.820 1.00 0.00 H new ATOM 424 N THR A 31 2.036 -5.158 4.687 1.00 0.00 N ATOM 425 CA THR A 31 2.708 -5.485 5.932 1.00 0.00 C ATOM 426 C THR A 31 3.873 -6.441 5.685 1.00 0.00 C ATOM 427 O THR A 31 4.856 -6.443 6.425 1.00 0.00 O ATOM 428 CB THR A 31 1.709 -6.104 6.913 1.00 0.00 C ATOM 429 OG1 THR A 31 0.784 -5.129 7.363 1.00 0.00 O ATOM 430 CG2 THR A 31 2.354 -6.721 8.136 1.00 0.00 C ATOM 0 H THR A 31 2.024 -5.915 4.003 1.00 0.00 H new ATOM 0 HA THR A 31 3.110 -4.568 6.363 1.00 0.00 H new ATOM 0 HB THR A 31 1.215 -6.897 6.352 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.152 -5.542 7.988 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.582 -7.138 8.783 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.036 -7.513 7.827 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.909 -5.956 8.680 1.00 0.00 H new