USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=11 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 171:sc= 0.163 USER MOD Set 1.2: A 12 CYS SG : rot -48:sc= -1.38 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.77 K(o=-3.8,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 94:sc= 0.953 USER MOD Set 1.5: A 23 CYS SG : rot 81:sc= 1 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.797 USER MOD Set 2.1: A 6 MET CE :methyl -143:sc= -2.42 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl -168:sc= -2.3 (180deg=-0.795) USER MOD Set 2.3: A 17 GLN : amide:sc= -3.17! C(o=-7.9!,f=-6.8!) USER MOD Single : A 10 GLN : amide:sc= -0.939 K(o=-0.94,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.3) 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=-0.22) USER MOD Single : A 25 MET CE :methyl 171:sc= -0.161 (180deg=-0.241) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0301 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.810 1.889 2.895 1.00 0.00 N ATOM 47 CA ALA A 5 -10.782 2.867 3.228 1.00 0.00 C ATOM 48 C ALA A 5 -9.439 2.481 2.621 1.00 0.00 C ATOM 49 O ALA A 5 -8.919 1.395 2.878 1.00 0.00 O ATOM 50 CB ALA A 5 -10.658 3.009 4.737 1.00 0.00 C ATOM 0 HA ALA A 5 -11.080 3.827 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.887 3.743 4.971 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.611 3.339 5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.388 2.047 5.172 1.00 0.00 H new ATOM 56 N MET A 6 -8.878 3.377 1.818 1.00 0.00 N ATOM 57 CA MET A 6 -7.596 3.132 1.176 1.00 0.00 C ATOM 58 C MET A 6 -6.462 3.218 2.189 1.00 0.00 C ATOM 59 O MET A 6 -6.690 3.496 3.367 1.00 0.00 O ATOM 60 CB MET A 6 -7.367 4.153 0.062 1.00 0.00 C ATOM 61 CG MET A 6 -8.179 3.878 -1.194 1.00 0.00 C ATOM 62 SD MET A 6 -9.308 5.224 -1.604 1.00 0.00 S ATOM 63 CE MET A 6 -8.734 5.660 -3.243 1.00 0.00 C ATOM 0 H MET A 6 -9.294 4.282 1.597 1.00 0.00 H new ATOM 0 HA MET A 6 -7.611 2.128 0.751 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.616 5.147 0.435 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.308 4.165 -0.196 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.501 3.711 -2.031 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.750 2.959 -1.058 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.796 6.740 -3.375 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.700 5.338 -3.364 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.357 5.167 -3.990 1.00 0.00 H new ATOM 73 N TRP A 7 -5.239 2.989 1.726 1.00 0.00 N ATOM 74 CA TRP A 7 -4.077 3.055 2.602 1.00 0.00 C ATOM 75 C TRP A 7 -2.906 3.752 1.928 1.00 0.00 C ATOM 76 O TRP A 7 -2.847 3.864 0.704 1.00 0.00 O ATOM 77 CB TRP A 7 -3.654 1.663 3.085 1.00 0.00 C ATOM 78 CG TRP A 7 -3.369 0.667 1.994 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.278 -0.061 1.276 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.075 0.273 1.517 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.625 -0.883 0.381 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.274 -0.694 0.512 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.766 0.645 1.840 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.217 -1.292 -0.167 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.283 0.052 1.162 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.054 -0.909 0.170 1.00 0.00 C ATOM 0 H TRP A 7 -5.027 2.757 0.755 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.373 3.644 3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.762 1.766 3.704 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.441 1.263 3.724 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.350 -0.001 1.393 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.074 -1.526 -0.271 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.578 1.383 2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.393 -2.033 -0.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.297 0.335 1.402 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.895 -1.356 -0.339 1.00 0.00 H new ATOM 97 N ALA A 8 -1.975 4.216 2.750 1.00 0.00 N ATOM 98 CA ALA A 8 -0.787 4.909 2.260 1.00 0.00 C ATOM 99 C ALA A 8 0.454 4.050 2.468 1.00 0.00 C ATOM 100 O ALA A 8 0.811 3.721 3.600 1.00 0.00 O ATOM 101 CB ALA A 8 -0.629 6.250 2.959 1.00 0.00 C ATOM 0 H ALA A 8 -2.018 4.125 3.765 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.907 5.088 1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.261 6.754 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.506 6.868 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.529 6.091 4.033 1.00 0.00 H new ATOM 107 N CYS A 9 1.102 3.683 1.371 1.00 0.00 N ATOM 108 CA CYS A 9 2.296 2.853 1.432 1.00 0.00 C ATOM 109 C CYS A 9 3.455 3.592 2.084 1.00 0.00 C ATOM 110 O CYS A 9 3.450 4.819 2.180 1.00 0.00 O ATOM 111 CB CYS A 9 2.693 2.398 0.032 1.00 0.00 C ATOM 112 SG CYS A 9 3.866 1.019 0.010 1.00 0.00 S ATOM 0 H CYS A 9 0.820 3.948 0.427 1.00 0.00 H new ATOM 0 HA CYS A 9 2.064 1.981 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.795 2.106 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.130 3.241 -0.503 1.00 0.00 H new ATOM 0 HG CYS A 9 3.998 0.581 -1.207 1.00 0.00 H new ATOM 117 N GLN A 10 4.452 2.832 2.524 1.00 0.00 N ATOM 118 CA GLN A 10 5.625 3.412 3.157 1.00 0.00 C ATOM 119 C GLN A 10 6.888 3.062 2.372 1.00 0.00 C ATOM 120 O GLN A 10 7.961 2.887 2.949 1.00 0.00 O ATOM 121 CB GLN A 10 5.754 2.919 4.600 1.00 0.00 C ATOM 122 CG GLN A 10 4.427 2.832 5.338 1.00 0.00 C ATOM 123 CD GLN A 10 3.931 1.406 5.477 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.244 0.720 6.451 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.153 0.951 4.502 1.00 0.00 N ATOM 0 H GLN A 10 4.469 1.815 2.453 1.00 0.00 H new ATOM 0 HA GLN A 10 5.506 4.495 3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.223 1.935 4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.419 3.588 5.145 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.537 3.273 6.329 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.680 3.423 4.807 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.919 1.554 3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.790 -0.001 4.542 1.00 0.00 H new ATOM 134 N HIS A 11 6.752 2.971 1.051 1.00 0.00 N ATOM 135 CA HIS A 11 7.878 2.654 0.182 1.00 0.00 C ATOM 136 C HIS A 11 7.830 3.543 -1.050 1.00 0.00 C ATOM 137 O HIS A 11 8.749 4.321 -1.307 1.00 0.00 O ATOM 138 CB HIS A 11 7.842 1.181 -0.227 1.00 0.00 C ATOM 139 CG HIS A 11 9.136 0.684 -0.782 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.389 0.591 -2.135 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.257 0.251 -0.159 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.617 0.119 -2.318 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.156 -0.091 -1.137 1.00 0.00 N ATOM 0 H HIS A 11 5.869 3.113 0.560 1.00 0.00 H new ATOM 0 HA HIS A 11 8.807 2.835 0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.572 0.578 0.640 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.058 1.038 -0.971 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.414 0.187 0.908 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.091 -0.061 -3.272 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.096 -0.452 -0.974 1.00 0.00 H new ATOM 152 N CYS A 12 6.734 3.441 -1.789 1.00 0.00 N ATOM 153 CA CYS A 12 6.534 4.249 -2.970 1.00 0.00 C ATOM 154 C CYS A 12 5.945 5.594 -2.567 1.00 0.00 C ATOM 155 O CYS A 12 6.240 6.621 -3.171 1.00 0.00 O ATOM 156 CB CYS A 12 5.602 3.535 -3.939 1.00 0.00 C ATOM 157 SG CYS A 12 4.075 2.915 -3.202 1.00 0.00 S ATOM 0 H CYS A 12 5.968 2.800 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 12 7.491 4.410 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.347 4.220 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.138 2.699 -4.387 1.00 0.00 H new ATOM 0 HG CYS A 12 4.353 2.263 -2.112 1.00 0.00 H new ATOM 162 N THR A 13 5.117 5.557 -1.522 1.00 0.00 N ATOM 163 CA THR A 13 4.463 6.749 -0.973 1.00 0.00 C ATOM 164 C THR A 13 3.228 7.139 -1.782 1.00 0.00 C ATOM 165 O THR A 13 2.942 8.321 -1.976 1.00 0.00 O ATOM 166 CB THR A 13 5.455 7.922 -0.859 1.00 0.00 C ATOM 167 OG1 THR A 13 5.146 8.721 0.268 1.00 0.00 O ATOM 168 CG2 THR A 13 5.500 8.843 -2.066 1.00 0.00 C ATOM 0 H THR A 13 4.879 4.696 -1.029 1.00 0.00 H new ATOM 0 HA THR A 13 4.122 6.502 0.033 1.00 0.00 H new ATOM 0 HB THR A 13 6.430 7.443 -0.774 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.785 9.462 0.329 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.226 9.637 -1.891 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.791 8.273 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.515 9.282 -2.226 1.00 0.00 H new ATOM 176 N PHE A 14 2.486 6.137 -2.233 1.00 0.00 N ATOM 177 CA PHE A 14 1.276 6.370 -2.999 1.00 0.00 C ATOM 178 C PHE A 14 0.072 5.794 -2.273 1.00 0.00 C ATOM 179 O PHE A 14 0.211 4.992 -1.350 1.00 0.00 O ATOM 180 CB PHE A 14 1.398 5.740 -4.385 1.00 0.00 C ATOM 181 CG PHE A 14 0.219 6.003 -5.278 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.102 7.295 -5.661 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.567 4.957 -5.736 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.186 7.540 -6.484 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.652 5.195 -6.558 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.961 6.488 -6.933 1.00 0.00 C ATOM 0 H PHE A 14 2.704 5.153 -2.079 1.00 0.00 H new ATOM 0 HA PHE A 14 1.139 7.446 -3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.299 6.119 -4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.525 4.663 -4.274 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.501 8.120 -5.313 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.329 3.944 -5.447 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.426 8.552 -6.775 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.257 4.371 -6.907 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.808 6.676 -7.577 1.00 0.00 H new ATOM 196 N MET A 15 -1.107 6.203 -2.704 1.00 0.00 N ATOM 197 CA MET A 15 -2.345 5.725 -2.108 1.00 0.00 C ATOM 198 C MET A 15 -2.758 4.419 -2.754 1.00 0.00 C ATOM 199 O MET A 15 -2.453 4.163 -3.919 1.00 0.00 O ATOM 200 CB MET A 15 -3.456 6.767 -2.255 1.00 0.00 C ATOM 201 CG MET A 15 -4.384 6.840 -1.053 1.00 0.00 C ATOM 202 SD MET A 15 -5.396 8.332 -1.048 1.00 0.00 S ATOM 203 CE MET A 15 -6.821 7.779 -1.983 1.00 0.00 C ATOM 0 H MET A 15 -1.235 6.867 -3.467 1.00 0.00 H new ATOM 0 HA MET A 15 -2.176 5.557 -1.044 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.005 7.746 -2.416 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.044 6.537 -3.144 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.034 5.965 -1.047 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.792 6.804 -0.139 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.437 8.638 -2.250 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.488 7.276 -2.891 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.407 7.087 -1.378 1.00 0.00 H new ATOM 213 N ASN A 16 -3.417 3.575 -1.980 1.00 0.00 N ATOM 214 CA ASN A 16 -3.827 2.276 -2.466 1.00 0.00 C ATOM 215 C ASN A 16 -5.229 1.906 -1.982 1.00 0.00 C ATOM 216 O ASN A 16 -5.633 2.276 -0.883 1.00 0.00 O ATOM 217 CB ASN A 16 -2.815 1.250 -1.986 1.00 0.00 C ATOM 218 CG ASN A 16 -2.603 0.129 -2.976 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.222 -0.924 -2.876 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.718 0.356 -3.940 1.00 0.00 N ATOM 0 H ASN A 16 -3.678 3.769 -1.013 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.864 2.298 -3.555 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.863 1.746 -1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.151 0.832 -1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.529 -0.363 -4.639 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.227 1.249 -3.982 1.00 0.00 H new ATOM 227 N GLN A 17 -5.960 1.168 -2.813 1.00 0.00 N ATOM 228 CA GLN A 17 -7.316 0.747 -2.474 1.00 0.00 C ATOM 229 C GLN A 17 -7.317 -0.207 -1.277 1.00 0.00 C ATOM 230 O GLN A 17 -6.272 -0.727 -0.889 1.00 0.00 O ATOM 231 CB GLN A 17 -7.970 0.082 -3.679 1.00 0.00 C ATOM 232 CG GLN A 17 -8.726 1.050 -4.575 1.00 0.00 C ATOM 233 CD GLN A 17 -10.072 1.450 -4.005 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.008 0.650 -3.970 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.178 2.695 -3.555 1.00 0.00 N ATOM 0 H GLN A 17 -5.636 0.849 -3.726 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.889 1.632 -2.197 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.202 -0.420 -4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.657 -0.688 -3.329 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.121 1.944 -4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.872 0.593 -5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.377 3.325 -3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.060 3.022 -3.161 1.00 0.00 H new ATOM 244 N PRO A 18 -8.497 -0.440 -0.668 1.00 0.00 N ATOM 245 CA PRO A 18 -8.626 -1.326 0.495 1.00 0.00 C ATOM 246 C PRO A 18 -8.552 -2.808 0.134 1.00 0.00 C ATOM 247 O PRO A 18 -8.578 -3.669 1.014 1.00 0.00 O ATOM 248 CB PRO A 18 -10.012 -0.984 1.039 1.00 0.00 C ATOM 249 CG PRO A 18 -10.782 -0.530 -0.151 1.00 0.00 C ATOM 250 CD PRO A 18 -9.792 0.149 -1.060 1.00 0.00 C ATOM 0 HA PRO A 18 -7.813 -1.175 1.205 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.479 -1.851 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.958 -0.203 1.798 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.256 -1.374 -0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.578 0.156 0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.017 -0.040 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.798 1.230 -0.923 1.00 0.00 H new ATOM 258 N GLY A 19 -8.459 -3.105 -1.158 1.00 0.00 N ATOM 259 CA GLY A 19 -8.382 -4.488 -1.593 1.00 0.00 C ATOM 260 C GLY A 19 -6.998 -4.863 -2.085 1.00 0.00 C ATOM 261 O GLY A 19 -6.657 -6.043 -2.167 1.00 0.00 O ATOM 0 H GLY A 19 -8.436 -2.416 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.660 -5.142 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.106 -4.656 -2.390 1.00 0.00 H new ATOM 265 N THR A 20 -6.202 -3.854 -2.415 1.00 0.00 N ATOM 266 CA THR A 20 -4.847 -4.070 -2.904 1.00 0.00 C ATOM 267 C THR A 20 -3.834 -3.975 -1.774 1.00 0.00 C ATOM 268 O THR A 20 -3.006 -3.068 -1.752 1.00 0.00 O ATOM 269 CB THR A 20 -4.509 -3.044 -3.979 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.253 -1.853 -3.788 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.787 -3.533 -5.376 1.00 0.00 C ATOM 0 H THR A 20 -6.474 -2.873 -2.352 1.00 0.00 H new ATOM 0 HA THR A 20 -4.799 -5.073 -3.328 1.00 0.00 H new ATOM 0 HB THR A 20 -3.439 -2.863 -3.878 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.726 -1.220 -3.257 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.525 -2.755 -6.093 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.192 -4.425 -5.574 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.846 -3.774 -5.473 1.00 0.00 H new ATOM 279 N GLY A 21 -3.889 -4.917 -0.842 1.00 0.00 N ATOM 280 CA GLY A 21 -2.949 -4.904 0.261 1.00 0.00 C ATOM 281 C GLY A 21 -1.522 -4.769 -0.223 1.00 0.00 C ATOM 282 O GLY A 21 -0.676 -4.193 0.458 1.00 0.00 O ATOM 0 H GLY A 21 -4.562 -5.684 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.186 -4.078 0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.052 -5.823 0.838 1.00 0.00 H new ATOM 286 N HIS A 22 -1.260 -5.285 -1.419 1.00 0.00 N ATOM 287 CA HIS A 22 0.068 -5.199 -1.999 1.00 0.00 C ATOM 288 C HIS A 22 0.349 -3.755 -2.411 1.00 0.00 C ATOM 289 O HIS A 22 0.492 -2.893 -1.554 1.00 0.00 O ATOM 290 CB HIS A 22 0.202 -6.157 -3.188 1.00 0.00 C ATOM 291 CG HIS A 22 0.323 -7.594 -2.786 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.623 -8.247 -2.023 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.288 -8.508 -3.047 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.245 -9.498 -1.832 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.910 -9.682 -2.443 1.00 0.00 N ATOM 0 H HIS A 22 -1.948 -5.764 -2.000 1.00 0.00 H new ATOM 0 HA HIS A 22 0.808 -5.499 -1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.666 -6.041 -3.837 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.078 -5.877 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.187 -8.344 -3.623 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.789 -10.244 -1.271 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.437 -10.555 -2.463 1.00 0.00 H new ATOM 304 N CYS A 23 0.412 -3.479 -3.711 1.00 0.00 N ATOM 305 CA CYS A 23 0.650 -2.123 -4.185 1.00 0.00 C ATOM 306 C CYS A 23 0.830 -2.083 -5.696 1.00 0.00 C ATOM 307 O CYS A 23 1.349 -3.022 -6.300 1.00 0.00 O ATOM 308 CB CYS A 23 1.876 -1.517 -3.510 1.00 0.00 C ATOM 309 SG CYS A 23 1.578 0.117 -2.794 1.00 0.00 S ATOM 0 H CYS A 23 0.302 -4.174 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.230 -1.534 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.218 -2.191 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.682 -1.443 -4.240 1.00 0.00 H new ATOM 0 HG CYS A 23 0.993 -0.015 -1.641 1.00 0.00 H new ATOM 314 N GLU A 24 0.414 -0.974 -6.294 1.00 0.00 N ATOM 315 CA GLU A 24 0.542 -0.786 -7.730 1.00 0.00 C ATOM 316 C GLU A 24 1.715 0.140 -8.032 1.00 0.00 C ATOM 317 O GLU A 24 1.740 0.816 -9.061 1.00 0.00 O ATOM 318 CB GLU A 24 -0.752 -0.207 -8.309 1.00 0.00 C ATOM 319 CG GLU A 24 -1.547 -1.205 -9.135 1.00 0.00 C ATOM 320 CD GLU A 24 -1.302 -1.058 -10.624 1.00 0.00 C ATOM 321 OE1 GLU A 24 -2.023 -0.268 -11.269 1.00 0.00 O ATOM 322 OE2 GLU A 24 -0.390 -1.733 -11.144 1.00 0.00 O ATOM 0 H GLU A 24 -0.016 -0.190 -5.803 1.00 0.00 H new ATOM 0 HA GLU A 24 0.727 -1.754 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.376 0.155 -7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.509 0.655 -8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.285 -2.217 -8.826 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.610 -1.075 -8.931 1.00 0.00 H new ATOM 329 N MET A 25 2.690 0.163 -7.124 1.00 0.00 N ATOM 330 CA MET A 25 3.867 0.999 -7.286 1.00 0.00 C ATOM 331 C MET A 25 5.121 0.194 -6.983 1.00 0.00 C ATOM 332 O MET A 25 5.976 0.014 -7.851 1.00 0.00 O ATOM 333 CB MET A 25 3.788 2.219 -6.367 1.00 0.00 C ATOM 334 CG MET A 25 3.222 3.456 -7.046 1.00 0.00 C ATOM 335 SD MET A 25 1.484 3.272 -7.488 1.00 0.00 S ATOM 336 CE MET A 25 1.516 3.784 -9.204 1.00 0.00 C ATOM 0 H MET A 25 2.683 -0.391 -6.268 1.00 0.00 H new ATOM 0 HA MET A 25 3.909 1.347 -8.318 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.170 1.974 -5.503 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.786 2.445 -5.991 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.335 4.314 -6.383 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.801 3.669 -7.945 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.550 3.575 -9.664 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.721 4.853 -9.261 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.296 3.236 -9.733 1.00 0.00 H new ATOM 346 N CYS A 26 5.225 -0.300 -5.753 1.00 0.00 N ATOM 347 CA CYS A 26 6.372 -1.089 -5.359 1.00 0.00 C ATOM 348 C CYS A 26 6.182 -2.556 -5.738 1.00 0.00 C ATOM 349 O CYS A 26 7.073 -3.169 -6.326 1.00 0.00 O ATOM 350 CB CYS A 26 6.609 -0.966 -3.858 1.00 0.00 C ATOM 351 SG CYS A 26 5.126 -1.111 -2.837 1.00 0.00 S ATOM 0 H CYS A 26 4.529 -0.165 -5.020 1.00 0.00 H new ATOM 0 HA CYS A 26 7.244 -0.706 -5.890 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.318 -1.735 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.078 -0.003 -3.657 1.00 0.00 H new ATOM 0 HG CYS A 26 5.449 -0.993 -1.583 1.00 0.00 H new ATOM 356 N SER A 27 5.022 -3.115 -5.372 1.00 0.00 N ATOM 357 CA SER A 27 4.695 -4.518 -5.639 1.00 0.00 C ATOM 358 C SER A 27 5.007 -5.340 -4.404 1.00 0.00 C ATOM 359 O SER A 27 5.477 -6.474 -4.484 1.00 0.00 O ATOM 360 CB SER A 27 5.457 -5.066 -6.845 1.00 0.00 C ATOM 361 OG SER A 27 4.840 -6.235 -7.353 1.00 0.00 O ATOM 0 H SER A 27 4.285 -2.607 -4.883 1.00 0.00 H new ATOM 0 HA SER A 27 3.633 -4.583 -5.877 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.502 -4.307 -7.626 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.485 -5.289 -6.558 1.00 0.00 H new ATOM 0 HG SER A 27 4.736 -6.890 -6.632 1.00 0.00 H new ATOM 367 N LEU A 28 4.757 -4.725 -3.260 1.00 0.00 N ATOM 368 CA LEU A 28 5.010 -5.330 -1.975 1.00 0.00 C ATOM 369 C LEU A 28 3.710 -5.475 -1.194 1.00 0.00 C ATOM 370 O LEU A 28 2.679 -4.951 -1.601 1.00 0.00 O ATOM 371 CB LEU A 28 5.987 -4.446 -1.215 1.00 0.00 C ATOM 372 CG LEU A 28 7.459 -4.853 -1.315 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.339 -3.816 -0.637 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.686 -6.227 -0.708 1.00 0.00 C ATOM 0 H LEU A 28 4.369 -3.783 -3.203 1.00 0.00 H new ATOM 0 HA LEU A 28 5.435 -6.325 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.885 -3.424 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.701 -4.439 -0.163 1.00 0.00 H new ATOM 0 HG LEU A 28 7.729 -4.904 -2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.383 -4.118 -0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.203 -2.850 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.063 -3.736 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.740 -6.492 -0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.398 -6.212 0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.083 -6.964 -1.239 1.00 0.00 H new ATOM 386 N PRO A 29 3.749 -6.186 -0.060 1.00 0.00 N ATOM 387 CA PRO A 29 2.571 -6.403 0.785 1.00 0.00 C ATOM 388 C PRO A 29 2.242 -5.193 1.656 1.00 0.00 C ATOM 389 O PRO A 29 3.084 -4.319 1.865 1.00 0.00 O ATOM 390 CB PRO A 29 2.988 -7.589 1.652 1.00 0.00 C ATOM 391 CG PRO A 29 4.469 -7.467 1.770 1.00 0.00 C ATOM 392 CD PRO A 29 4.950 -6.833 0.489 1.00 0.00 C ATOM 0 HA PRO A 29 1.669 -6.575 0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.508 -7.553 2.630 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.704 -8.535 1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.741 -6.856 2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.928 -8.445 1.915 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.744 -6.109 0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.352 -7.577 -0.198 1.00 0.00 H new ATOM 400 N ARG A 30 1.014 -5.153 2.167 1.00 0.00 N ATOM 401 CA ARG A 30 0.573 -4.059 3.023 1.00 0.00 C ATOM 402 C ARG A 30 1.243 -4.118 4.386 1.00 0.00 C ATOM 403 O ARG A 30 1.131 -3.193 5.190 1.00 0.00 O ATOM 404 CB ARG A 30 -0.946 -4.095 3.181 1.00 0.00 C ATOM 405 CG ARG A 30 -1.607 -2.735 3.034 1.00 0.00 C ATOM 406 CD ARG A 30 -3.123 -2.844 3.080 1.00 0.00 C ATOM 407 NE ARG A 30 -3.662 -2.443 4.377 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.882 -2.759 4.803 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.692 -3.483 4.040 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.293 -2.354 5.997 1.00 0.00 N ATOM 0 H ARG A 30 0.306 -5.869 2.002 1.00 0.00 H new ATOM 0 HA ARG A 30 0.862 -3.122 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.364 -4.775 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.191 -4.504 4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.264 -2.075 3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.302 -2.281 2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.555 -2.219 2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.419 -3.871 2.866 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.068 -1.888 4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.380 -3.800 3.122 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.626 -3.722 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.674 -1.800 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.228 -2.596 6.324 1.00 0.00 H new ATOM 424 N THR A 31 1.936 -5.214 4.636 1.00 0.00 N ATOM 425 CA THR A 31 2.623 -5.409 5.901 1.00 0.00 C ATOM 426 C THR A 31 3.908 -6.211 5.701 1.00 0.00 C ATOM 427 O THR A 31 3.941 -7.163 4.922 1.00 0.00 O ATOM 428 CB THR A 31 1.697 -6.122 6.888 1.00 0.00 C ATOM 429 OG1 THR A 31 0.643 -5.265 7.291 1.00 0.00 O ATOM 430 CG2 THR A 31 2.397 -6.606 8.142 1.00 0.00 C ATOM 0 H THR A 31 2.038 -5.986 3.977 1.00 0.00 H new ATOM 0 HA THR A 31 2.893 -4.434 6.307 1.00 0.00 H new ATOM 0 HB THR A 31 1.323 -6.992 6.348 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.060 -5.738 7.921 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.676 -7.101 8.793 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.184 -7.310 7.871 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.835 -5.756 8.665 1.00 0.00 H new