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 169:sc= 0.0716 USER MOD Set 1.2: A 12 CYS SG : rot -49:sc= -1.14 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.85 K(o=-4.2,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 105:sc= -0.15 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 0.972 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.101 USER MOD Set 2.1: A 6 MET CE :methyl -129:sc= -0.241 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl -153:sc= -0.113 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.13! C(o=-2.1!,f=-2.7!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 25 MET CE :methyl 136:sc= -0.18 (180deg=-0.696) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0501 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.788 1.830 2.740 1.00 0.00 N ATOM 47 CA ALA A 5 -10.775 2.808 3.120 1.00 0.00 C ATOM 48 C ALA A 5 -9.416 2.445 2.532 1.00 0.00 C ATOM 49 O ALA A 5 -8.885 1.366 2.788 1.00 0.00 O ATOM 50 CB ALA A 5 -10.684 2.914 4.633 1.00 0.00 C ATOM 0 HA ALA A 5 -11.071 3.776 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.924 3.648 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.648 3.227 5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.415 1.944 5.050 1.00 0.00 H new ATOM 56 N MET A 6 -8.855 3.357 1.745 1.00 0.00 N ATOM 57 CA MET A 6 -7.558 3.138 1.124 1.00 0.00 C ATOM 58 C MET A 6 -6.442 3.236 2.157 1.00 0.00 C ATOM 59 O MET A 6 -6.692 3.518 3.329 1.00 0.00 O ATOM 60 CB MET A 6 -7.329 4.167 0.020 1.00 0.00 C ATOM 61 CG MET A 6 -8.147 3.910 -1.235 1.00 0.00 C ATOM 62 SD MET A 6 -9.542 5.041 -1.401 1.00 0.00 S ATOM 63 CE MET A 6 -8.932 6.146 -2.672 1.00 0.00 C ATOM 0 H MET A 6 -9.281 4.257 1.523 1.00 0.00 H new ATOM 0 HA MET A 6 -7.548 2.136 0.694 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.571 5.158 0.404 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.271 4.176 -0.242 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.503 4.004 -2.109 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.516 2.884 -1.219 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.044 7.178 -2.341 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.879 5.938 -2.861 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.501 5.995 -3.589 1.00 0.00 H new ATOM 73 N TRP A 7 -5.211 3.014 1.713 1.00 0.00 N ATOM 74 CA TRP A 7 -4.062 3.093 2.608 1.00 0.00 C ATOM 75 C TRP A 7 -2.882 3.784 1.942 1.00 0.00 C ATOM 76 O TRP A 7 -2.811 3.887 0.718 1.00 0.00 O ATOM 77 CB TRP A 7 -3.643 1.705 3.106 1.00 0.00 C ATOM 78 CG TRP A 7 -3.371 0.699 2.021 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.292 -0.036 1.326 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.085 0.300 1.527 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.655 -0.866 0.429 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.302 -0.676 0.535 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.771 0.675 1.824 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.257 -1.281 -0.157 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.267 0.075 1.133 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.019 -0.895 0.153 1.00 0.00 C ATOM 0 H TRP A 7 -4.983 2.780 0.747 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.371 3.690 3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.747 1.810 3.718 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.428 1.315 3.754 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.362 0.025 1.461 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.115 -1.515 -0.209 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.570 1.420 2.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.446 -2.029 -0.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.285 0.359 1.353 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.850 -1.347 -0.368 1.00 0.00 H new ATOM 97 N ALA A 8 -1.956 4.251 2.769 1.00 0.00 N ATOM 98 CA ALA A 8 -0.763 4.934 2.286 1.00 0.00 C ATOM 99 C ALA A 8 0.468 4.058 2.487 1.00 0.00 C ATOM 100 O ALA A 8 0.832 3.731 3.616 1.00 0.00 O ATOM 101 CB ALA A 8 -0.589 6.268 2.997 1.00 0.00 C ATOM 0 H ALA A 8 -2.009 4.168 3.784 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.881 5.125 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.307 6.765 2.624 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.459 6.897 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.490 6.099 4.069 1.00 0.00 H new ATOM 107 N CYS A 9 1.099 3.673 1.385 1.00 0.00 N ATOM 108 CA CYS A 9 2.279 2.827 1.437 1.00 0.00 C ATOM 109 C CYS A 9 3.451 3.545 2.086 1.00 0.00 C ATOM 110 O CYS A 9 3.479 4.774 2.159 1.00 0.00 O ATOM 111 CB CYS A 9 2.665 2.373 0.032 1.00 0.00 C ATOM 112 SG CYS A 9 3.867 1.020 -0.001 1.00 0.00 S ATOM 0 H CYS A 9 0.810 3.935 0.443 1.00 0.00 H new ATOM 0 HA CYS A 9 2.035 1.956 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.765 2.059 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.075 3.223 -0.513 1.00 0.00 H new ATOM 0 HG CYS A 9 3.954 0.546 -1.208 1.00 0.00 H new ATOM 117 N GLN A 10 4.423 2.768 2.548 1.00 0.00 N ATOM 118 CA GLN A 10 5.605 3.328 3.182 1.00 0.00 C ATOM 119 C GLN A 10 6.861 2.967 2.391 1.00 0.00 C ATOM 120 O GLN A 10 7.929 2.757 2.964 1.00 0.00 O ATOM 121 CB GLN A 10 5.729 2.825 4.622 1.00 0.00 C ATOM 122 CG GLN A 10 5.803 1.311 4.733 1.00 0.00 C ATOM 123 CD GLN A 10 4.488 0.694 5.167 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.085 0.811 6.324 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.810 0.032 4.236 1.00 0.00 N ATOM 0 H GLN A 10 4.414 1.749 2.495 1.00 0.00 H new ATOM 0 HA GLN A 10 5.502 4.413 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.621 3.258 5.074 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.875 3.182 5.198 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.096 0.894 3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.581 1.040 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.182 -0.040 3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.918 -0.404 4.468 1.00 0.00 H new ATOM 134 N HIS A 11 6.724 2.906 1.068 1.00 0.00 N ATOM 135 CA HIS A 11 7.842 2.583 0.194 1.00 0.00 C ATOM 136 C HIS A 11 7.813 3.495 -1.021 1.00 0.00 C ATOM 137 O HIS A 11 8.748 4.258 -1.265 1.00 0.00 O ATOM 138 CB HIS A 11 7.777 1.118 -0.244 1.00 0.00 C ATOM 139 CG HIS A 11 9.094 0.566 -0.685 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.496 0.545 -2.004 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.101 0.015 0.025 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.698 0.002 -2.084 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.085 -0.328 -0.867 1.00 0.00 N ATOM 0 H HIS A 11 5.845 3.077 0.580 1.00 0.00 H new ATOM 0 HA HIS A 11 8.774 2.735 0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.399 0.517 0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.061 1.023 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.127 -0.129 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.266 -0.146 -2.990 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.974 -0.768 -0.628 1.00 0.00 H new ATOM 152 N CYS A 12 6.715 3.430 -1.762 1.00 0.00 N ATOM 153 CA CYS A 12 6.532 4.264 -2.927 1.00 0.00 C ATOM 154 C CYS A 12 5.951 5.606 -2.504 1.00 0.00 C ATOM 155 O CYS A 12 6.264 6.643 -3.083 1.00 0.00 O ATOM 156 CB CYS A 12 5.602 3.578 -3.919 1.00 0.00 C ATOM 157 SG CYS A 12 4.075 2.931 -3.206 1.00 0.00 S ATOM 0 H CYS A 12 5.936 2.801 -1.569 1.00 0.00 H new ATOM 0 HA CYS A 12 7.496 4.427 -3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.346 4.288 -4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.141 2.757 -4.393 1.00 0.00 H new ATOM 0 HG CYS A 12 4.354 2.226 -2.150 1.00 0.00 H new ATOM 162 N THR A 13 5.108 5.556 -1.470 1.00 0.00 N ATOM 163 CA THR A 13 4.458 6.745 -0.907 1.00 0.00 C ATOM 164 C THR A 13 3.223 7.149 -1.710 1.00 0.00 C ATOM 165 O THR A 13 2.934 8.335 -1.880 1.00 0.00 O ATOM 166 CB THR A 13 5.454 7.914 -0.782 1.00 0.00 C ATOM 167 OG1 THR A 13 5.154 8.698 0.358 1.00 0.00 O ATOM 168 CG2 THR A 13 5.492 8.853 -1.976 1.00 0.00 C ATOM 0 H THR A 13 4.855 4.688 -0.997 1.00 0.00 H new ATOM 0 HA THR A 13 4.118 6.487 0.096 1.00 0.00 H new ATOM 0 HB THR A 13 6.428 7.431 -0.710 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.795 9.436 0.426 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.221 9.642 -1.795 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.775 8.295 -2.869 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.507 9.296 -2.122 1.00 0.00 H new ATOM 176 N PHE A 14 2.486 6.154 -2.183 1.00 0.00 N ATOM 177 CA PHE A 14 1.276 6.397 -2.947 1.00 0.00 C ATOM 178 C PHE A 14 0.075 5.790 -2.241 1.00 0.00 C ATOM 179 O PHE A 14 0.220 4.971 -1.333 1.00 0.00 O ATOM 180 CB PHE A 14 1.410 5.807 -4.349 1.00 0.00 C ATOM 181 CG PHE A 14 0.231 6.077 -5.239 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.105 7.374 -5.594 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.541 5.032 -5.723 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.188 7.624 -6.415 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.625 5.276 -6.544 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.949 6.574 -6.889 1.00 0.00 C ATOM 0 H PHE A 14 2.708 5.168 -2.049 1.00 0.00 H new ATOM 0 HA PHE A 14 1.128 7.474 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.307 6.211 -4.818 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.551 4.729 -4.267 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.486 8.199 -5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.292 4.016 -5.455 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.439 8.639 -6.685 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.218 4.453 -6.916 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.797 6.767 -7.529 1.00 0.00 H new ATOM 196 N MET A 15 -1.109 6.190 -2.670 1.00 0.00 N ATOM 197 CA MET A 15 -2.342 5.680 -2.089 1.00 0.00 C ATOM 198 C MET A 15 -2.731 4.379 -2.760 1.00 0.00 C ATOM 199 O MET A 15 -2.394 4.138 -3.919 1.00 0.00 O ATOM 200 CB MET A 15 -3.469 6.705 -2.221 1.00 0.00 C ATOM 201 CG MET A 15 -4.433 6.707 -1.045 1.00 0.00 C ATOM 202 SD MET A 15 -5.039 8.357 -0.646 1.00 0.00 S ATOM 203 CE MET A 15 -6.645 8.328 -1.438 1.00 0.00 C ATOM 0 H MET A 15 -1.245 6.868 -3.420 1.00 0.00 H new ATOM 0 HA MET A 15 -2.174 5.495 -1.028 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.034 7.699 -2.325 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.026 6.504 -3.136 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.279 6.059 -1.273 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.935 6.286 -0.171 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.936 9.343 -1.707 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.596 7.714 -2.337 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.381 7.909 -0.752 1.00 0.00 H new ATOM 213 N ASN A 16 -3.406 3.525 -2.012 1.00 0.00 N ATOM 214 CA ASN A 16 -3.797 2.229 -2.521 1.00 0.00 C ATOM 215 C ASN A 16 -5.208 1.850 -2.078 1.00 0.00 C ATOM 216 O ASN A 16 -5.675 2.279 -1.025 1.00 0.00 O ATOM 217 CB ASN A 16 -2.793 1.205 -2.022 1.00 0.00 C ATOM 218 CG ASN A 16 -2.523 0.111 -3.028 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.048 -0.992 -2.918 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.691 0.415 -4.015 1.00 0.00 N ATOM 0 H ASN A 16 -3.693 3.708 -1.051 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.805 2.259 -3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.857 1.709 -1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.163 0.760 -1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.464 -0.283 -4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.278 1.346 -4.065 1.00 0.00 H new ATOM 227 N GLN A 17 -5.882 1.041 -2.890 1.00 0.00 N ATOM 228 CA GLN A 17 -7.241 0.603 -2.586 1.00 0.00 C ATOM 229 C GLN A 17 -7.276 -0.276 -1.335 1.00 0.00 C ATOM 230 O GLN A 17 -6.245 -0.783 -0.894 1.00 0.00 O ATOM 231 CB GLN A 17 -7.823 -0.153 -3.773 1.00 0.00 C ATOM 232 CG GLN A 17 -8.529 0.741 -4.781 1.00 0.00 C ATOM 233 CD GLN A 17 -9.893 1.199 -4.304 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.833 0.408 -4.223 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.008 2.484 -3.985 1.00 0.00 N ATOM 0 H GLN A 17 -5.508 0.675 -3.766 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.845 1.489 -2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.021 -0.692 -4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.528 -0.900 -3.407 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.908 1.614 -4.984 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.640 0.203 -5.722 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.202 3.104 -4.067 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.902 2.850 -3.658 1.00 0.00 H new ATOM 244 N PRO A 18 -8.471 -0.462 -0.743 1.00 0.00 N ATOM 245 CA PRO A 18 -8.641 -1.277 0.467 1.00 0.00 C ATOM 246 C PRO A 18 -8.527 -2.776 0.200 1.00 0.00 C ATOM 247 O PRO A 18 -8.497 -3.578 1.134 1.00 0.00 O ATOM 248 CB PRO A 18 -10.057 -0.929 0.927 1.00 0.00 C ATOM 249 CG PRO A 18 -10.774 -0.545 -0.320 1.00 0.00 C ATOM 250 CD PRO A 18 -9.749 0.115 -1.203 1.00 0.00 C ATOM 0 HA PRO A 18 -7.865 -1.067 1.203 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.536 -1.779 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.050 -0.111 1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.204 -1.420 -0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.597 0.135 -0.103 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.930 -0.100 -2.256 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.762 1.199 -1.092 1.00 0.00 H new ATOM 258 N GLY A 19 -8.461 -3.154 -1.073 1.00 0.00 N ATOM 259 CA GLY A 19 -8.349 -4.558 -1.424 1.00 0.00 C ATOM 260 C GLY A 19 -6.983 -4.907 -1.979 1.00 0.00 C ATOM 261 O GLY A 19 -6.628 -6.080 -2.089 1.00 0.00 O ATOM 0 H GLY A 19 -8.483 -2.514 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.546 -5.167 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.112 -4.808 -2.161 1.00 0.00 H new ATOM 265 N THR A 20 -6.217 -3.881 -2.331 1.00 0.00 N ATOM 266 CA THR A 20 -4.883 -4.067 -2.880 1.00 0.00 C ATOM 267 C THR A 20 -3.829 -4.000 -1.786 1.00 0.00 C ATOM 268 O THR A 20 -2.948 -3.146 -1.818 1.00 0.00 O ATOM 269 CB THR A 20 -4.601 -2.997 -3.928 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.222 -1.775 -3.574 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.087 -3.370 -5.305 1.00 0.00 C ATOM 0 H THR A 20 -6.502 -2.905 -2.244 1.00 0.00 H new ATOM 0 HA THR A 20 -4.839 -5.053 -3.342 1.00 0.00 H new ATOM 0 HB THR A 20 -3.516 -2.898 -3.956 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.546 -1.148 -3.242 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.855 -2.566 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.593 -4.286 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.165 -3.529 -5.280 1.00 0.00 H new ATOM 279 N GLY A 21 -3.916 -4.908 -0.819 1.00 0.00 N ATOM 280 CA GLY A 21 -2.950 -4.923 0.264 1.00 0.00 C ATOM 281 C GLY A 21 -1.529 -4.785 -0.238 1.00 0.00 C ATOM 282 O GLY A 21 -0.670 -4.230 0.445 1.00 0.00 O ATOM 0 H GLY A 21 -4.634 -5.630 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.170 -4.110 0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.048 -5.853 0.823 1.00 0.00 H new ATOM 286 N HIS A 22 -1.285 -5.273 -1.450 1.00 0.00 N ATOM 287 CA HIS A 22 0.036 -5.179 -2.043 1.00 0.00 C ATOM 288 C HIS A 22 0.308 -3.730 -2.442 1.00 0.00 C ATOM 289 O HIS A 22 0.453 -2.875 -1.577 1.00 0.00 O ATOM 290 CB HIS A 22 0.157 -6.124 -3.242 1.00 0.00 C ATOM 291 CG HIS A 22 0.271 -7.568 -2.858 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.739 -8.258 -2.221 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.282 -8.452 -3.023 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.353 -9.504 -2.011 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.870 -9.648 -2.489 1.00 0.00 N ATOM 0 H HIS A 22 -1.982 -5.734 -2.034 1.00 0.00 H new ATOM 0 HA HIS A 22 0.786 -5.485 -1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.714 -5.995 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.031 -5.843 -3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.236 -8.254 -3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.938 -10.274 -1.530 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.419 -10.507 -2.465 1.00 0.00 H new ATOM 304 N CYS A 23 0.362 -3.441 -3.739 1.00 0.00 N ATOM 305 CA CYS A 23 0.595 -2.079 -4.200 1.00 0.00 C ATOM 306 C CYS A 23 0.741 -2.021 -5.714 1.00 0.00 C ATOM 307 O CYS A 23 1.151 -2.991 -6.351 1.00 0.00 O ATOM 308 CB CYS A 23 1.838 -1.484 -3.542 1.00 0.00 C ATOM 309 SG CYS A 23 1.564 0.143 -2.806 1.00 0.00 S ATOM 0 H CYS A 23 0.248 -4.128 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.276 -1.490 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.191 -2.167 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.630 -1.407 -4.286 1.00 0.00 H new ATOM 0 HG CYS A 23 0.976 0.005 -1.655 1.00 0.00 H new ATOM 314 N GLU A 24 0.417 -0.864 -6.279 1.00 0.00 N ATOM 315 CA GLU A 24 0.523 -0.656 -7.715 1.00 0.00 C ATOM 316 C GLU A 24 1.726 0.227 -8.028 1.00 0.00 C ATOM 317 O GLU A 24 1.769 0.893 -9.062 1.00 0.00 O ATOM 318 CB GLU A 24 -0.758 -0.017 -8.258 1.00 0.00 C ATOM 319 CG GLU A 24 -1.611 -0.970 -9.080 1.00 0.00 C ATOM 320 CD GLU A 24 -1.457 -0.748 -10.572 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.470 -1.250 -11.149 1.00 0.00 O ATOM 322 OE2 GLU A 24 -2.326 -0.073 -11.164 1.00 0.00 O ATOM 0 H GLU A 24 0.078 -0.054 -5.761 1.00 0.00 H new ATOM 0 HA GLU A 24 0.660 -1.623 -8.199 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.349 0.359 -7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.493 0.843 -8.873 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.338 -1.997 -8.839 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.658 -0.846 -8.804 1.00 0.00 H new ATOM 329 N MET A 25 2.703 0.223 -7.123 1.00 0.00 N ATOM 330 CA MET A 25 3.908 1.016 -7.295 1.00 0.00 C ATOM 331 C MET A 25 5.135 0.167 -7.002 1.00 0.00 C ATOM 332 O MET A 25 5.970 -0.055 -7.879 1.00 0.00 O ATOM 333 CB MET A 25 3.878 2.239 -6.376 1.00 0.00 C ATOM 334 CG MET A 25 3.957 3.562 -7.121 1.00 0.00 C ATOM 335 SD MET A 25 2.386 4.029 -7.873 1.00 0.00 S ATOM 336 CE MET A 25 2.749 3.770 -9.608 1.00 0.00 C ATOM 0 H MET A 25 2.679 -0.324 -6.262 1.00 0.00 H new ATOM 0 HA MET A 25 3.956 1.361 -8.328 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.961 2.218 -5.786 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.710 2.176 -5.674 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.272 4.345 -6.431 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.720 3.493 -7.896 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.912 3.258 -10.082 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.908 4.733 -10.094 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.648 3.161 -9.705 1.00 0.00 H new ATOM 346 N CYS A 26 5.239 -0.318 -5.767 1.00 0.00 N ATOM 347 CA CYS A 26 6.361 -1.149 -5.382 1.00 0.00 C ATOM 348 C CYS A 26 6.126 -2.601 -5.788 1.00 0.00 C ATOM 349 O CYS A 26 6.984 -3.221 -6.416 1.00 0.00 O ATOM 350 CB CYS A 26 6.602 -1.058 -3.878 1.00 0.00 C ATOM 351 SG CYS A 26 5.111 -1.102 -2.860 1.00 0.00 S ATOM 0 H CYS A 26 4.561 -0.147 -5.024 1.00 0.00 H new ATOM 0 HA CYS A 26 7.246 -0.784 -5.903 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.252 -1.881 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.140 -0.134 -3.667 1.00 0.00 H new ATOM 0 HG CYS A 26 5.440 -1.020 -1.605 1.00 0.00 H new ATOM 356 N SER A 27 4.962 -3.138 -5.403 1.00 0.00 N ATOM 357 CA SER A 27 4.587 -4.526 -5.691 1.00 0.00 C ATOM 358 C SER A 27 4.872 -5.378 -4.471 1.00 0.00 C ATOM 359 O SER A 27 5.283 -6.535 -4.573 1.00 0.00 O ATOM 360 CB SER A 27 5.329 -5.080 -6.907 1.00 0.00 C ATOM 361 OG SER A 27 4.680 -6.230 -7.422 1.00 0.00 O ATOM 0 H SER A 27 4.253 -2.621 -4.882 1.00 0.00 H new ATOM 0 HA SER A 27 3.523 -4.551 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.387 -4.315 -7.681 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.353 -5.331 -6.629 1.00 0.00 H new ATOM 0 HG SER A 27 4.585 -6.898 -6.711 1.00 0.00 H new ATOM 367 N LEU A 28 4.667 -4.770 -3.314 1.00 0.00 N ATOM 368 CA LEU A 28 4.906 -5.407 -2.045 1.00 0.00 C ATOM 369 C LEU A 28 3.629 -5.433 -1.215 1.00 0.00 C ATOM 370 O LEU A 28 2.644 -4.793 -1.566 1.00 0.00 O ATOM 371 CB LEU A 28 5.988 -4.627 -1.316 1.00 0.00 C ATOM 372 CG LEU A 28 7.410 -5.161 -1.485 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.411 -4.208 -0.855 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.544 -6.553 -0.886 1.00 0.00 C ATOM 0 H LEU A 28 4.327 -3.812 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 28 5.227 -6.437 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.963 -3.594 -1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.748 -4.613 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 28 7.623 -5.233 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.419 -4.602 -0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.338 -3.233 -1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.195 -4.104 0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.565 -6.910 -1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.309 -6.516 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.854 -7.232 -1.386 1.00 0.00 H new ATOM 386 N PRO A 29 3.637 -6.173 -0.099 1.00 0.00 N ATOM 387 CA PRO A 29 2.480 -6.287 0.790 1.00 0.00 C ATOM 388 C PRO A 29 2.329 -5.082 1.714 1.00 0.00 C ATOM 389 O PRO A 29 3.286 -4.345 1.950 1.00 0.00 O ATOM 390 CB PRO A 29 2.796 -7.543 1.597 1.00 0.00 C ATOM 391 CG PRO A 29 4.285 -7.587 1.659 1.00 0.00 C ATOM 392 CD PRO A 29 4.787 -6.952 0.385 1.00 0.00 C ATOM 0 HA PRO A 29 1.541 -6.333 0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.359 -7.493 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.393 -8.435 1.117 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.653 -7.048 2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.639 -8.614 1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.652 -6.315 0.570 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.095 -7.704 -0.342 1.00 0.00 H new ATOM 400 N ARG A 30 1.121 -4.893 2.241 1.00 0.00 N ATOM 401 CA ARG A 30 0.844 -3.784 3.146 1.00 0.00 C ATOM 402 C ARG A 30 1.512 -3.995 4.495 1.00 0.00 C ATOM 403 O ARG A 30 1.543 -3.096 5.336 1.00 0.00 O ATOM 404 CB ARG A 30 -0.663 -3.617 3.328 1.00 0.00 C ATOM 405 CG ARG A 30 -1.128 -2.171 3.273 1.00 0.00 C ATOM 406 CD ARG A 30 -2.612 -2.050 3.581 1.00 0.00 C ATOM 407 NE ARG A 30 -2.991 -2.816 4.767 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.238 -3.190 5.040 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.231 -2.871 4.218 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.495 -3.884 6.141 1.00 0.00 N ATOM 0 H ARG A 30 0.319 -5.495 2.056 1.00 0.00 H new ATOM 0 HA ARG A 30 1.254 -2.877 2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.179 -4.185 2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.954 -4.047 4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.558 -1.577 3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.926 -1.760 2.284 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.866 -1.001 3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.189 -2.399 2.725 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.256 -3.079 5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.040 -2.336 3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.185 -3.161 4.434 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.737 -4.130 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.451 -4.171 6.351 1.00 0.00 H new ATOM 424 N THR A 31 2.039 -5.188 4.692 1.00 0.00 N ATOM 425 CA THR A 31 2.705 -5.532 5.937 1.00 0.00 C ATOM 426 C THR A 31 3.858 -6.501 5.685 1.00 0.00 C ATOM 427 O THR A 31 4.788 -6.596 6.485 1.00 0.00 O ATOM 428 CB THR A 31 1.695 -6.146 6.909 1.00 0.00 C ATOM 429 OG1 THR A 31 0.781 -5.164 7.365 1.00 0.00 O ATOM 430 CG2 THR A 31 2.330 -6.781 8.129 1.00 0.00 C ATOM 0 H THR A 31 2.019 -5.940 4.003 1.00 0.00 H new ATOM 0 HA THR A 31 3.118 -4.624 6.376 1.00 0.00 H new ATOM 0 HB THR A 31 1.192 -6.928 6.339 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.142 -5.574 7.984 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.552 -7.194 8.771 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.003 -7.579 7.815 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.893 -6.027 8.680 1.00 0.00 H new