USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 THR OG1 : rot 17:sc= 0.485 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00643 X(o=-0.0064,f=-0.2) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -121:sc= 1.31 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc=-0.00888 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.277 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -100:sc= -0.613 USER MOD Single : A 39 THR OG1 : rot 37:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.243 1.441 -3.413 1.00 40.11 N ATOM 9 CA THR A 2 2.130 2.571 -4.325 1.00 23.22 C ATOM 10 C THR A 2 1.282 2.215 -5.540 1.00 61.24 C ATOM 11 O THR A 2 1.029 1.041 -5.809 1.00 31.44 O ATOM 12 CB THR A 2 3.515 3.049 -4.802 1.00 71.34 C ATOM 13 OG1 THR A 2 4.484 2.859 -3.764 1.00 15.30 O ATOM 14 CG2 THR A 2 3.473 4.516 -5.202 1.00 4.14 C ATOM 0 HA THR A 2 1.647 3.376 -3.772 1.00 23.22 H new ATOM 0 HB THR A 2 3.798 2.459 -5.674 1.00 71.34 H new ATOM 0 HG1 THR A 2 4.127 2.241 -3.092 1.00 15.30 H new ATOM 0 HG21 THR A 2 4.462 4.831 -5.535 1.00 4.14 H new ATOM 0 HG22 THR A 2 2.757 4.652 -6.012 1.00 4.14 H new ATOM 0 HG23 THR A 2 3.170 5.118 -4.345 1.00 4.14 H new ATOM 22 N ALA A 3 0.847 3.234 -6.273 1.00 2.10 N ATOM 23 CA ALA A 3 0.030 3.027 -7.462 1.00 2.12 C ATOM 24 C ALA A 3 0.898 2.888 -8.707 1.00 42.35 C ATOM 25 O ALA A 3 1.673 3.786 -9.041 1.00 1.03 O ATOM 26 CB ALA A 3 -0.958 4.173 -7.630 1.00 24.13 C ATOM 0 H ALA A 3 1.047 4.212 -6.064 1.00 2.10 H new ATOM 0 HA ALA A 3 -0.526 2.098 -7.333 1.00 2.12 H new ATOM 0 HB1 ALA A 3 -1.562 4.005 -8.522 1.00 24.13 H new ATOM 0 HB2 ALA A 3 -1.608 4.224 -6.756 1.00 24.13 H new ATOM 0 HB3 ALA A 3 -0.413 5.111 -7.732 1.00 24.13 H new ATOM 32 N CYS A 4 0.765 1.758 -9.393 1.00 1.43 N ATOM 33 CA CYS A 4 1.538 1.501 -10.602 1.00 60.22 C ATOM 34 C CYS A 4 0.618 1.283 -11.800 1.00 71.10 C ATOM 35 O CYS A 4 -0.597 1.162 -11.648 1.00 12.30 O ATOM 36 CB CYS A 4 2.438 0.278 -10.406 1.00 53.12 C ATOM 37 SG CYS A 4 1.580 -1.173 -9.714 1.00 42.11 S ATOM 0 H CYS A 4 0.128 1.005 -9.132 1.00 1.43 H new ATOM 0 HA CYS A 4 2.160 2.374 -10.799 1.00 60.22 H new ATOM 0 HB2 CYS A 4 2.875 0.004 -11.366 1.00 53.12 H new ATOM 0 HB3 CYS A 4 3.262 0.549 -9.746 1.00 53.12 H new ATOM 42 N SER A 5 1.208 1.233 -12.990 1.00 0.41 N ATOM 43 CA SER A 5 0.442 1.033 -14.215 1.00 10.33 C ATOM 44 C SER A 5 1.127 0.020 -15.125 1.00 41.20 C ATOM 45 O SER A 5 2.351 0.020 -15.263 1.00 21.21 O ATOM 46 CB SER A 5 0.264 2.361 -14.953 1.00 4.43 C ATOM 47 OG SER A 5 1.059 3.379 -14.369 1.00 44.52 O ATOM 0 H SER A 5 2.214 1.328 -13.132 1.00 0.41 H new ATOM 0 HA SER A 5 -0.539 0.644 -13.941 1.00 10.33 H new ATOM 0 HB2 SER A 5 0.537 2.238 -16.001 1.00 4.43 H new ATOM 0 HB3 SER A 5 -0.785 2.656 -14.930 1.00 4.43 H new ATOM 0 HG SER A 5 0.929 4.217 -14.860 1.00 44.52 H new ATOM 53 N CYS A 6 0.330 -0.844 -15.746 1.00 3.12 N ATOM 54 CA CYS A 6 0.857 -1.864 -16.643 1.00 44.22 C ATOM 55 C CYS A 6 0.818 -1.387 -18.092 1.00 20.01 C ATOM 56 O CYS A 6 1.591 -1.849 -18.930 1.00 73.11 O ATOM 57 CB CYS A 6 0.059 -3.161 -16.500 1.00 40.23 C ATOM 58 SG CYS A 6 0.715 -4.303 -15.240 1.00 53.54 S ATOM 0 H CYS A 6 -0.685 -0.857 -15.644 1.00 3.12 H new ATOM 0 HA CYS A 6 1.895 -2.052 -16.369 1.00 44.22 H new ATOM 0 HB2 CYS A 6 -0.973 -2.914 -16.250 1.00 40.23 H new ATOM 0 HB3 CYS A 6 0.040 -3.671 -17.463 1.00 40.23 H new ATOM 63 N GLY A 7 -0.088 -0.458 -18.379 1.00 40.54 N ATOM 64 CA GLY A 7 -0.212 0.068 -19.726 1.00 73.53 C ATOM 65 C GLY A 7 -1.396 1.000 -19.879 1.00 13.52 C ATOM 66 O GLY A 7 -1.240 2.153 -20.281 1.00 31.34 O ATOM 0 H GLY A 7 -0.739 -0.060 -17.702 1.00 40.54 H new ATOM 0 HA2 GLY A 7 0.702 0.601 -19.990 1.00 73.53 H new ATOM 0 HA3 GLY A 7 -0.313 -0.760 -20.428 1.00 73.53 H new ATOM 70 N ASN A 8 -2.586 0.502 -19.558 1.00 41.22 N ATOM 71 CA ASN A 8 -3.803 1.299 -19.664 1.00 10.34 C ATOM 72 C ASN A 8 -4.716 1.058 -18.466 1.00 54.04 C ATOM 73 O ASN A 8 -5.928 1.257 -18.547 1.00 12.12 O ATOM 74 CB ASN A 8 -4.544 0.966 -20.960 1.00 52.02 C ATOM 75 CG ASN A 8 -4.076 1.813 -22.128 1.00 72.24 C ATOM 76 OD1 ASN A 8 -4.062 3.041 -22.052 1.00 60.13 O ATOM 77 ND2 ASN A 8 -3.690 1.157 -23.216 1.00 63.34 N ATOM 0 H ASN A 8 -2.733 -0.450 -19.222 1.00 41.22 H new ATOM 0 HA ASN A 8 -3.519 2.351 -19.676 1.00 10.34 H new ATOM 0 HB2 ASN A 8 -4.399 -0.088 -21.198 1.00 52.02 H new ATOM 0 HB3 ASN A 8 -5.614 1.115 -20.812 1.00 52.02 H new ATOM 0 HD21 ASN A 8 -3.365 1.673 -24.034 1.00 63.34 H new ATOM 0 HD22 ASN A 8 -3.719 0.138 -23.234 1.00 63.34 H new ATOM 84 N SER A 9 -4.126 0.628 -17.356 1.00 10.14 N ATOM 85 CA SER A 9 -4.886 0.358 -16.141 1.00 74.23 C ATOM 86 C SER A 9 -4.034 0.603 -14.900 1.00 34.24 C ATOM 87 O SER A 9 -2.820 0.788 -14.992 1.00 12.43 O ATOM 88 CB SER A 9 -5.398 -1.085 -16.145 1.00 41.31 C ATOM 89 OG SER A 9 -6.488 -1.242 -15.254 1.00 72.20 O ATOM 0 H SER A 9 -3.124 0.459 -17.273 1.00 10.14 H new ATOM 0 HA SER A 9 -5.737 1.039 -16.116 1.00 74.23 H new ATOM 0 HB2 SER A 9 -5.706 -1.362 -17.153 1.00 41.31 H new ATOM 0 HB3 SER A 9 -4.592 -1.761 -15.861 1.00 41.31 H new ATOM 0 HG SER A 9 -6.798 -2.172 -15.276 1.00 72.20 H new ATOM 95 N LYS A 10 -4.679 0.602 -13.738 1.00 5.34 N ATOM 96 CA LYS A 10 -3.981 0.822 -12.476 1.00 14.51 C ATOM 97 C LYS A 10 -3.720 -0.499 -11.761 1.00 1.32 C ATOM 98 O LYS A 10 -4.474 -1.459 -11.913 1.00 62.14 O ATOM 99 CB LYS A 10 -4.800 1.751 -11.574 1.00 64.34 C ATOM 100 CG LYS A 10 -5.004 3.139 -12.156 1.00 11.04 C ATOM 101 CD LYS A 10 -6.198 3.836 -11.526 1.00 15.22 C ATOM 102 CE LYS A 10 -5.789 4.661 -10.316 1.00 62.30 C ATOM 103 NZ LYS A 10 -6.638 5.874 -10.158 1.00 24.20 N ATOM 0 H LYS A 10 -5.683 0.451 -13.644 1.00 5.34 H new ATOM 0 HA LYS A 10 -3.022 1.290 -12.696 1.00 14.51 H new ATOM 0 HB2 LYS A 10 -5.774 1.297 -11.388 1.00 64.34 H new ATOM 0 HB3 LYS A 10 -4.300 1.840 -10.609 1.00 64.34 H new ATOM 0 HG2 LYS A 10 -4.107 3.737 -11.997 1.00 11.04 H new ATOM 0 HG3 LYS A 10 -5.151 3.065 -13.233 1.00 11.04 H new ATOM 0 HD2 LYS A 10 -6.674 4.482 -12.264 1.00 15.22 H new ATOM 0 HD3 LYS A 10 -6.938 3.093 -11.228 1.00 15.22 H new ATOM 0 HE2 LYS A 10 -5.861 4.048 -9.418 1.00 62.30 H new ATOM 0 HE3 LYS A 10 -4.745 4.959 -10.416 1.00 62.30 H new ATOM 0 HZ1 LYS A 10 -6.327 6.409 -9.322 1.00 24.20 H new ATOM 0 HZ2 LYS A 10 -6.550 6.472 -11.004 1.00 24.20 H new ATOM 0 HZ3 LYS A 10 -7.631 5.589 -10.037 1.00 24.20 H new ATOM 117 N GLY A 11 -2.647 -0.540 -10.977 1.00 10.44 N ATOM 118 CA GLY A 11 -2.306 -1.748 -10.248 1.00 13.23 C ATOM 119 C GLY A 11 -1.628 -1.455 -8.925 1.00 72.41 C ATOM 120 O GLY A 11 -1.313 -0.303 -8.623 1.00 31.32 O ATOM 0 H GLY A 11 -2.008 0.242 -10.834 1.00 10.44 H new ATOM 0 HA2 GLY A 11 -3.211 -2.328 -10.068 1.00 13.23 H new ATOM 0 HA3 GLY A 11 -1.649 -2.365 -10.861 1.00 13.23 H new ATOM 124 N ILE A 12 -1.403 -2.498 -8.133 1.00 74.55 N ATOM 125 CA ILE A 12 -0.758 -2.347 -6.835 1.00 34.14 C ATOM 126 C ILE A 12 0.725 -2.693 -6.914 1.00 3.21 C ATOM 127 O ILE A 12 1.096 -3.785 -7.344 1.00 42.22 O ATOM 128 CB ILE A 12 -1.424 -3.236 -5.768 1.00 54.23 C ATOM 129 CG1 ILE A 12 -2.906 -2.879 -5.629 1.00 71.11 C ATOM 130 CG2 ILE A 12 -0.711 -3.085 -4.432 1.00 74.55 C ATOM 131 CD1 ILE A 12 -3.149 -1.429 -5.275 1.00 64.33 C ATOM 0 H ILE A 12 -1.658 -3.457 -8.368 1.00 74.55 H new ATOM 0 HA ILE A 12 -0.870 -1.302 -6.547 1.00 34.14 H new ATOM 0 HB ILE A 12 -1.347 -4.276 -6.084 1.00 54.23 H new ATOM 0 HG12 ILE A 12 -3.415 -3.106 -6.566 1.00 71.11 H new ATOM 0 HG13 ILE A 12 -3.353 -3.511 -4.862 1.00 71.11 H new ATOM 0 HG21 ILE A 12 -1.193 -3.719 -3.688 1.00 74.55 H new ATOM 0 HG22 ILE A 12 0.332 -3.382 -4.541 1.00 74.55 H new ATOM 0 HG23 ILE A 12 -0.760 -2.045 -4.109 1.00 74.55 H new ATOM 0 HD11 ILE A 12 -4.221 -1.249 -5.193 1.00 64.33 H new ATOM 0 HD12 ILE A 12 -2.669 -1.202 -4.323 1.00 64.33 H new ATOM 0 HD13 ILE A 12 -2.732 -0.790 -6.053 1.00 64.33 H new ATOM 143 N TYR A 13 1.568 -1.756 -6.494 1.00 42.02 N ATOM 144 CA TYR A 13 3.011 -1.960 -6.518 1.00 30.53 C ATOM 145 C TYR A 13 3.485 -2.645 -5.240 1.00 1.04 C ATOM 146 O TYR A 13 3.470 -2.050 -4.162 1.00 34.35 O ATOM 147 CB TYR A 13 3.734 -0.623 -6.693 1.00 24.53 C ATOM 148 CG TYR A 13 5.217 -0.696 -6.405 1.00 43.54 C ATOM 149 CD1 TYR A 13 5.979 -1.771 -6.847 1.00 2.03 C ATOM 150 CD2 TYR A 13 5.857 0.311 -5.693 1.00 22.11 C ATOM 151 CE1 TYR A 13 7.334 -1.841 -6.586 1.00 41.04 C ATOM 152 CE2 TYR A 13 7.211 0.250 -5.430 1.00 21.14 C ATOM 153 CZ TYR A 13 7.945 -0.828 -5.878 1.00 20.51 C ATOM 154 OH TYR A 13 9.295 -0.893 -5.617 1.00 30.54 O ATOM 0 H TYR A 13 1.276 -0.848 -6.133 1.00 42.02 H new ATOM 0 HA TYR A 13 3.247 -2.606 -7.364 1.00 30.53 H new ATOM 0 HB2 TYR A 13 3.587 -0.271 -7.714 1.00 24.53 H new ATOM 0 HB3 TYR A 13 3.280 0.116 -6.033 1.00 24.53 H new ATOM 0 HD1 TYR A 13 5.504 -2.565 -7.404 1.00 2.03 H new ATOM 0 HD2 TYR A 13 5.285 1.156 -5.339 1.00 22.11 H new ATOM 0 HE1 TYR A 13 7.911 -2.685 -6.935 1.00 41.04 H new ATOM 0 HE2 TYR A 13 7.693 1.042 -4.876 1.00 21.14 H new ATOM 0 HH TYR A 13 9.442 -0.872 -4.648 1.00 30.54 H new ATOM 164 N TRP A 14 3.908 -3.898 -5.369 1.00 11.44 N ATOM 165 CA TRP A 14 4.387 -4.663 -4.224 1.00 71.34 C ATOM 166 C TRP A 14 5.909 -4.619 -4.138 1.00 50.23 C ATOM 167 O TRP A 14 6.605 -4.950 -5.098 1.00 12.13 O ATOM 168 CB TRP A 14 3.912 -6.115 -4.321 1.00 65.02 C ATOM 169 CG TRP A 14 2.420 -6.254 -4.296 1.00 63.52 C ATOM 170 CD1 TRP A 14 1.568 -6.119 -5.355 1.00 34.25 C ATOM 171 CD2 TRP A 14 1.607 -6.555 -3.158 1.00 11.12 C ATOM 172 NE1 TRP A 14 0.271 -6.317 -4.941 1.00 63.34 N ATOM 173 CE2 TRP A 14 0.269 -6.586 -3.598 1.00 31.20 C ATOM 174 CE3 TRP A 14 1.877 -6.801 -1.808 1.00 65.14 C ATOM 175 CZ2 TRP A 14 -0.791 -6.854 -2.737 1.00 15.23 C ATOM 176 CZ3 TRP A 14 0.823 -7.067 -0.955 1.00 41.32 C ATOM 177 CH2 TRP A 14 -0.498 -7.092 -1.422 1.00 61.13 C ATOM 0 H TRP A 14 3.929 -4.405 -6.254 1.00 11.44 H new ATOM 0 HA TRP A 14 3.977 -4.212 -3.320 1.00 71.34 H new ATOM 0 HB2 TRP A 14 4.295 -6.555 -5.242 1.00 65.02 H new ATOM 0 HB3 TRP A 14 4.337 -6.685 -3.495 1.00 65.02 H new ATOM 0 HD1 TRP A 14 1.868 -5.891 -6.367 1.00 34.25 H new ATOM 0 HE1 TRP A 14 -0.555 -6.271 -5.537 1.00 63.34 H new ATOM 0 HE3 TRP A 14 2.892 -6.783 -1.439 1.00 65.14 H new ATOM 0 HZ2 TRP A 14 -1.810 -6.873 -3.095 1.00 15.23 H new ATOM 0 HZ3 TRP A 14 1.021 -7.259 0.089 1.00 41.32 H new ATOM 0 HH2 TRP A 14 -1.300 -7.303 -0.731 1.00 61.13 H new ATOM 188 N PHE A 15 6.420 -4.207 -2.983 1.00 2.52 N ATOM 189 CA PHE A 15 7.860 -4.117 -2.772 1.00 3.42 C ATOM 190 C PHE A 15 8.482 -5.507 -2.674 1.00 31.14 C ATOM 191 O PHE A 15 8.210 -6.255 -1.734 1.00 60.45 O ATOM 192 CB PHE A 15 8.163 -3.319 -1.502 1.00 30.00 C ATOM 193 CG PHE A 15 8.253 -1.837 -1.732 1.00 65.43 C ATOM 194 CD1 PHE A 15 9.221 -1.312 -2.573 1.00 1.31 C ATOM 195 CD2 PHE A 15 7.370 -0.972 -1.109 1.00 3.43 C ATOM 196 CE1 PHE A 15 9.307 0.051 -2.786 1.00 74.10 C ATOM 197 CE2 PHE A 15 7.451 0.393 -1.318 1.00 13.02 C ATOM 198 CZ PHE A 15 8.419 0.905 -2.158 1.00 63.35 C ATOM 0 H PHE A 15 5.858 -3.930 -2.178 1.00 2.52 H new ATOM 0 HA PHE A 15 8.296 -3.602 -3.628 1.00 3.42 H new ATOM 0 HB2 PHE A 15 7.386 -3.517 -0.764 1.00 30.00 H new ATOM 0 HB3 PHE A 15 9.103 -3.670 -1.077 1.00 30.00 H new ATOM 0 HD1 PHE A 15 9.916 -1.975 -3.067 1.00 1.31 H new ATOM 0 HD2 PHE A 15 6.609 -1.367 -0.452 1.00 3.43 H new ATOM 0 HE1 PHE A 15 10.067 0.449 -3.442 1.00 74.10 H new ATOM 0 HE2 PHE A 15 6.757 1.057 -0.824 1.00 13.02 H new ATOM 0 HZ PHE A 15 8.483 1.970 -2.324 1.00 63.35 H new ATOM 208 N TYR A 16 9.318 -5.844 -3.649 1.00 33.50 N ATOM 209 CA TYR A 16 9.977 -7.145 -3.675 1.00 24.21 C ATOM 210 C TYR A 16 8.955 -8.275 -3.596 1.00 62.03 C ATOM 211 O TYR A 16 8.916 -9.024 -2.621 1.00 63.51 O ATOM 212 CB TYR A 16 10.971 -7.259 -2.518 1.00 21.44 C ATOM 213 CG TYR A 16 12.132 -6.296 -2.619 1.00 1.21 C ATOM 214 CD1 TYR A 16 11.968 -4.948 -2.324 1.00 64.10 C ATOM 215 CD2 TYR A 16 13.391 -6.733 -3.011 1.00 53.41 C ATOM 216 CE1 TYR A 16 13.026 -4.063 -2.415 1.00 63.32 C ATOM 217 CE2 TYR A 16 14.455 -5.856 -3.104 1.00 54.13 C ATOM 218 CZ TYR A 16 14.267 -4.522 -2.805 1.00 71.24 C ATOM 219 OH TYR A 16 15.324 -3.645 -2.899 1.00 32.44 O ATOM 0 H TYR A 16 9.556 -5.235 -4.432 1.00 33.50 H new ATOM 0 HA TYR A 16 10.516 -7.233 -4.618 1.00 24.21 H new ATOM 0 HB2 TYR A 16 10.445 -7.083 -1.580 1.00 21.44 H new ATOM 0 HB3 TYR A 16 11.357 -8.278 -2.481 1.00 21.44 H new ATOM 0 HD1 TYR A 16 10.998 -4.586 -2.018 1.00 64.10 H new ATOM 0 HD2 TYR A 16 13.541 -7.776 -3.247 1.00 53.41 H new ATOM 0 HE1 TYR A 16 12.882 -3.018 -2.182 1.00 63.32 H new ATOM 0 HE2 TYR A 16 15.428 -6.213 -3.409 1.00 54.13 H new ATOM 0 HH TYR A 16 16.126 -4.129 -3.185 1.00 32.44 H new ATOM 229 N ARG A 17 8.130 -8.391 -4.631 1.00 42.22 N ATOM 230 CA ARG A 17 7.107 -9.429 -4.681 1.00 2.23 C ATOM 231 C ARG A 17 6.814 -9.835 -6.122 1.00 51.32 C ATOM 232 O ARG A 17 5.819 -9.423 -6.719 1.00 4.41 O ATOM 233 CB ARG A 17 5.824 -8.942 -4.006 1.00 34.54 C ATOM 234 CG ARG A 17 5.627 -9.494 -2.603 1.00 32.12 C ATOM 235 CD ARG A 17 5.459 -8.377 -1.584 1.00 32.44 C ATOM 236 NE ARG A 17 5.580 -8.866 -0.213 1.00 22.42 N ATOM 237 CZ ARG A 17 5.734 -8.070 0.840 1.00 12.10 C ATOM 238 NH1 ARG A 17 5.784 -6.755 0.679 1.00 62.20 N ATOM 239 NH2 ARG A 17 5.837 -8.590 2.057 1.00 62.22 N ATOM 0 H ARG A 17 8.150 -7.779 -5.447 1.00 42.22 H new ATOM 0 HA ARG A 17 7.483 -10.301 -4.146 1.00 2.23 H new ATOM 0 HB2 ARG A 17 5.838 -7.853 -3.960 1.00 34.54 H new ATOM 0 HB3 ARG A 17 4.970 -9.224 -4.622 1.00 34.54 H new ATOM 0 HG2 ARG A 17 4.749 -10.140 -2.585 1.00 32.12 H new ATOM 0 HG3 ARG A 17 6.483 -10.111 -2.330 1.00 32.12 H new ATOM 0 HD2 ARG A 17 6.210 -7.607 -1.762 1.00 32.44 H new ATOM 0 HD3 ARG A 17 4.484 -7.908 -1.717 1.00 32.44 H new ATOM 0 HE ARG A 17 5.544 -9.873 -0.055 1.00 22.42 H new ATOM 0 HH11 ARG A 17 5.704 -6.352 -0.255 1.00 62.20 H new ATOM 0 HH12 ARG A 17 5.902 -6.146 1.489 1.00 62.20 H new ATOM 0 HH21 ARG A 17 5.798 -9.601 2.184 1.00 62.22 H new ATOM 0 HH22 ARG A 17 5.955 -7.978 2.865 1.00 62.22 H new ATOM 253 N PRO A 18 7.700 -10.662 -6.697 1.00 2.52 N ATOM 254 CA PRO A 18 7.558 -11.141 -8.074 1.00 72.51 C ATOM 255 C PRO A 18 6.397 -12.119 -8.231 1.00 11.43 C ATOM 256 O PRO A 18 6.010 -12.463 -9.347 1.00 53.12 O ATOM 257 CB PRO A 18 8.889 -11.846 -8.344 1.00 22.32 C ATOM 258 CG PRO A 18 9.381 -12.256 -6.998 1.00 54.31 C ATOM 259 CD PRO A 18 8.909 -11.193 -6.045 1.00 15.22 C ATOM 0 HA PRO A 18 7.342 -10.328 -8.767 1.00 72.51 H new ATOM 0 HB2 PRO A 18 8.755 -12.709 -8.996 1.00 22.32 H new ATOM 0 HB3 PRO A 18 9.597 -11.180 -8.838 1.00 22.32 H new ATOM 0 HG2 PRO A 18 8.987 -13.233 -6.719 1.00 54.31 H new ATOM 0 HG3 PRO A 18 10.468 -12.336 -6.987 1.00 54.31 H new ATOM 0 HD2 PRO A 18 8.686 -11.606 -5.061 1.00 15.22 H new ATOM 0 HD3 PRO A 18 9.662 -10.418 -5.903 1.00 15.22 H new ATOM 267 N SER A 19 5.845 -12.560 -7.105 1.00 63.31 N ATOM 268 CA SER A 19 4.730 -13.500 -7.118 1.00 23.22 C ATOM 269 C SER A 19 3.530 -12.928 -6.371 1.00 12.22 C ATOM 270 O SER A 19 3.538 -12.826 -5.144 1.00 12.10 O ATOM 271 CB SER A 19 5.150 -14.831 -6.490 1.00 11.43 C ATOM 272 OG SER A 19 5.920 -15.602 -7.395 1.00 42.24 O ATOM 0 H SER A 19 6.151 -12.282 -6.173 1.00 63.31 H new ATOM 0 HA SER A 19 4.442 -13.671 -8.155 1.00 23.22 H new ATOM 0 HB2 SER A 19 5.727 -14.643 -5.585 1.00 11.43 H new ATOM 0 HB3 SER A 19 4.264 -15.392 -6.192 1.00 11.43 H new ATOM 0 HG SER A 19 6.177 -16.446 -6.969 1.00 42.24 H new ATOM 278 N CYS A 20 2.497 -12.557 -7.121 1.00 3.15 N ATOM 279 CA CYS A 20 1.288 -11.994 -6.532 1.00 12.25 C ATOM 280 C CYS A 20 0.733 -12.913 -5.447 1.00 53.52 C ATOM 281 O CYS A 20 0.969 -14.121 -5.440 1.00 45.23 O ATOM 282 CB CYS A 20 0.228 -11.764 -7.612 1.00 62.30 C ATOM 283 SG CYS A 20 0.653 -10.452 -8.802 1.00 14.40 S ATOM 0 H CYS A 20 2.473 -12.636 -8.138 1.00 3.15 H new ATOM 0 HA CYS A 20 1.547 -11.038 -6.077 1.00 12.25 H new ATOM 0 HB2 CYS A 20 0.070 -12.696 -8.155 1.00 62.30 H new ATOM 0 HB3 CYS A 20 -0.717 -11.511 -7.131 1.00 62.30 H new ATOM 288 N PRO A 21 -0.026 -12.328 -4.507 1.00 62.32 N ATOM 289 CA PRO A 21 -0.631 -13.075 -3.401 1.00 43.01 C ATOM 290 C PRO A 21 -1.751 -13.999 -3.869 1.00 4.42 C ATOM 291 O PRO A 21 -2.157 -13.959 -5.031 1.00 14.11 O ATOM 292 CB PRO A 21 -1.189 -11.976 -2.494 1.00 23.01 C ATOM 293 CG PRO A 21 -1.422 -10.818 -3.402 1.00 34.23 C ATOM 294 CD PRO A 21 -0.350 -10.893 -4.453 1.00 54.14 C ATOM 0 HA PRO A 21 0.089 -13.728 -2.909 1.00 43.01 H new ATOM 0 HB2 PRO A 21 -2.113 -12.293 -2.011 1.00 23.01 H new ATOM 0 HB3 PRO A 21 -0.486 -11.722 -1.701 1.00 23.01 H new ATOM 0 HG2 PRO A 21 -2.414 -10.868 -3.852 1.00 34.23 H new ATOM 0 HG3 PRO A 21 -1.367 -9.877 -2.855 1.00 34.23 H new ATOM 0 HD2 PRO A 21 -0.704 -10.524 -5.416 1.00 54.14 H new ATOM 0 HD3 PRO A 21 0.520 -10.294 -4.183 1.00 54.14 H new ATOM 302 N THR A 22 -2.247 -14.829 -2.958 1.00 4.34 N ATOM 303 CA THR A 22 -3.319 -15.762 -3.277 1.00 75.13 C ATOM 304 C THR A 22 -4.644 -15.303 -2.679 1.00 51.22 C ATOM 305 O THR A 22 -5.715 -15.655 -3.175 1.00 34.52 O ATOM 306 CB THR A 22 -3.002 -17.180 -2.764 1.00 40.41 C ATOM 307 OG1 THR A 22 -1.730 -17.609 -3.263 1.00 53.33 O ATOM 308 CG2 THR A 22 -4.079 -18.164 -3.193 1.00 21.23 C ATOM 0 H THR A 22 -1.923 -14.874 -1.992 1.00 4.34 H new ATOM 0 HA THR A 22 -3.402 -15.787 -4.364 1.00 75.13 H new ATOM 0 HB THR A 22 -2.973 -17.150 -1.675 1.00 40.41 H new ATOM 0 HG1 THR A 22 -1.535 -18.510 -2.931 1.00 53.33 H new ATOM 0 HG21 THR A 22 -3.833 -19.158 -2.819 1.00 21.23 H new ATOM 0 HG22 THR A 22 -5.041 -17.851 -2.787 1.00 21.23 H new ATOM 0 HG23 THR A 22 -4.136 -18.189 -4.281 1.00 21.23 H new ATOM 316 N ASP A 23 -4.565 -14.514 -1.613 1.00 74.34 N ATOM 317 CA ASP A 23 -5.760 -14.005 -0.949 1.00 60.03 C ATOM 318 C ASP A 23 -6.454 -12.954 -1.810 1.00 42.40 C ATOM 319 O ASP A 23 -7.656 -12.723 -1.678 1.00 24.25 O ATOM 320 CB ASP A 23 -5.397 -13.408 0.412 1.00 65.32 C ATOM 321 CG ASP A 23 -4.841 -14.445 1.368 1.00 23.45 C ATOM 322 OD1 ASP A 23 -5.644 -15.189 1.970 1.00 45.35 O ATOM 323 OD2 ASP A 23 -3.602 -14.512 1.516 1.00 62.43 O ATOM 0 H ASP A 23 -3.687 -14.213 -1.190 1.00 74.34 H new ATOM 0 HA ASP A 23 -6.447 -14.838 -0.801 1.00 60.03 H new ATOM 0 HB2 ASP A 23 -4.663 -12.615 0.273 1.00 65.32 H new ATOM 0 HB3 ASP A 23 -6.282 -12.949 0.852 1.00 65.32 H new ATOM 328 N ARG A 24 -5.688 -12.319 -2.692 1.00 10.21 N ATOM 329 CA ARG A 24 -6.229 -11.291 -3.573 1.00 1.45 C ATOM 330 C ARG A 24 -6.731 -11.901 -4.877 1.00 33.13 C ATOM 331 O ARG A 24 -6.669 -13.114 -5.071 1.00 25.42 O ATOM 332 CB ARG A 24 -5.165 -10.232 -3.869 1.00 62.10 C ATOM 333 CG ARG A 24 -4.581 -9.589 -2.621 1.00 13.20 C ATOM 334 CD ARG A 24 -5.422 -8.409 -2.157 1.00 31.21 C ATOM 335 NE ARG A 24 -6.505 -8.825 -1.269 1.00 43.34 N ATOM 336 CZ ARG A 24 -7.281 -7.973 -0.608 1.00 1.12 C ATOM 337 NH1 ARG A 24 -7.095 -6.666 -0.735 1.00 25.32 N ATOM 338 NH2 ARG A 24 -8.245 -8.428 0.181 1.00 55.32 N ATOM 0 H ARG A 24 -4.691 -12.499 -2.815 1.00 10.21 H new ATOM 0 HA ARG A 24 -7.071 -10.819 -3.066 1.00 1.45 H new ATOM 0 HB2 ARG A 24 -4.359 -10.690 -4.443 1.00 62.10 H new ATOM 0 HB3 ARG A 24 -5.602 -9.456 -4.497 1.00 62.10 H new ATOM 0 HG2 ARG A 24 -4.520 -10.329 -1.823 1.00 13.20 H new ATOM 0 HG3 ARG A 24 -3.564 -9.255 -2.825 1.00 13.20 H new ATOM 0 HD2 ARG A 24 -4.785 -7.691 -1.641 1.00 31.21 H new ATOM 0 HD3 ARG A 24 -5.840 -7.898 -3.024 1.00 31.21 H new ATOM 0 HE ARG A 24 -6.675 -9.824 -1.150 1.00 43.34 H new ATOM 0 HH11 ARG A 24 -6.355 -6.313 -1.341 1.00 25.32 H new ATOM 0 HH12 ARG A 24 -7.692 -6.014 -0.226 1.00 25.32 H new ATOM 0 HH21 ARG A 24 -8.391 -9.433 0.281 1.00 55.32 H new ATOM 0 HH22 ARG A 24 -8.840 -7.773 0.688 1.00 55.32 H new ATOM 352 N GLY A 25 -7.229 -11.051 -5.770 1.00 54.10 N ATOM 353 CA GLY A 25 -7.736 -11.526 -7.044 1.00 63.44 C ATOM 354 C GLY A 25 -7.047 -10.868 -8.223 1.00 41.13 C ATOM 355 O GLY A 25 -7.673 -10.130 -8.985 1.00 30.45 O ATOM 0 H GLY A 25 -7.290 -10.042 -5.634 1.00 54.10 H new ATOM 0 HA2 GLY A 25 -7.602 -12.606 -7.105 1.00 63.44 H new ATOM 0 HA3 GLY A 25 -8.808 -11.334 -7.100 1.00 63.44 H new ATOM 359 N TYR A 26 -5.754 -11.132 -8.374 1.00 31.43 N ATOM 360 CA TYR A 26 -4.977 -10.557 -9.466 1.00 14.15 C ATOM 361 C TYR A 26 -4.944 -11.500 -10.665 1.00 52.21 C ATOM 362 O TYR A 26 -5.084 -12.714 -10.521 1.00 74.42 O ATOM 363 CB TYR A 26 -3.552 -10.253 -9.002 1.00 11.42 C ATOM 364 CG TYR A 26 -3.482 -9.218 -7.902 1.00 72.04 C ATOM 365 CD1 TYR A 26 -3.817 -7.892 -8.145 1.00 62.05 C ATOM 366 CD2 TYR A 26 -3.081 -9.566 -6.618 1.00 23.42 C ATOM 367 CE1 TYR A 26 -3.753 -6.943 -7.144 1.00 10.41 C ATOM 368 CE2 TYR A 26 -3.015 -8.625 -5.609 1.00 41.02 C ATOM 369 CZ TYR A 26 -3.352 -7.314 -5.877 1.00 65.03 C ATOM 370 OH TYR A 26 -3.289 -6.373 -4.877 1.00 3.53 O ATOM 0 H TYR A 26 -5.221 -11.741 -7.753 1.00 31.43 H new ATOM 0 HA TYR A 26 -5.458 -9.627 -9.770 1.00 14.15 H new ATOM 0 HB2 TYR A 26 -3.088 -11.175 -8.652 1.00 11.42 H new ATOM 0 HB3 TYR A 26 -2.968 -9.906 -9.854 1.00 11.42 H new ATOM 0 HD1 TYR A 26 -4.133 -7.598 -9.135 1.00 62.05 H new ATOM 0 HD2 TYR A 26 -2.816 -10.591 -6.405 1.00 23.42 H new ATOM 0 HE1 TYR A 26 -4.015 -5.916 -7.352 1.00 10.41 H new ATOM 0 HE2 TYR A 26 -2.702 -8.914 -4.617 1.00 41.02 H new ATOM 0 HH TYR A 26 -3.764 -6.704 -4.086 1.00 3.53 H new ATOM 380 N THR A 27 -4.755 -10.930 -11.852 1.00 15.21 N ATOM 381 CA THR A 27 -4.703 -11.717 -13.078 1.00 11.33 C ATOM 382 C THR A 27 -3.393 -11.488 -13.822 1.00 22.21 C ATOM 383 O THR A 27 -2.743 -12.437 -14.260 1.00 43.54 O ATOM 384 CB THR A 27 -5.878 -11.377 -14.014 1.00 44.04 C ATOM 385 OG1 THR A 27 -5.674 -10.090 -14.608 1.00 73.13 O ATOM 386 CG2 THR A 27 -7.196 -11.388 -13.255 1.00 22.55 C ATOM 0 H THR A 27 -4.635 -9.926 -11.990 1.00 15.21 H new ATOM 0 HA THR A 27 -4.773 -12.764 -12.785 1.00 11.33 H new ATOM 0 HB THR A 27 -5.922 -12.135 -14.796 1.00 44.04 H new ATOM 0 HG1 THR A 27 -6.424 -9.882 -15.203 1.00 73.13 H new ATOM 0 HG21 THR A 27 -8.011 -11.145 -13.937 1.00 22.55 H new ATOM 0 HG22 THR A 27 -7.362 -12.377 -12.829 1.00 22.55 H new ATOM 0 HG23 THR A 27 -7.161 -10.649 -12.454 1.00 22.55 H new ATOM 394 N GLY A 28 -3.008 -10.223 -13.961 1.00 15.22 N ATOM 395 CA GLY A 28 -1.776 -9.893 -14.653 1.00 71.12 C ATOM 396 C GLY A 28 -0.772 -9.202 -13.752 1.00 55.31 C ATOM 397 O GLY A 28 -1.149 -8.429 -12.870 1.00 62.03 O ATOM 0 H GLY A 28 -3.528 -9.420 -13.606 1.00 15.22 H new ATOM 0 HA2 GLY A 28 -1.333 -10.805 -15.054 1.00 71.12 H new ATOM 0 HA3 GLY A 28 -2.002 -9.248 -15.502 1.00 71.12 H new ATOM 401 N SER A 29 0.508 -9.481 -13.970 1.00 63.45 N ATOM 402 CA SER A 29 1.569 -8.884 -13.168 1.00 72.23 C ATOM 403 C SER A 29 2.684 -8.344 -14.057 1.00 4.30 C ATOM 404 O SER A 29 3.133 -9.015 -14.988 1.00 11.41 O ATOM 405 CB SER A 29 2.136 -9.913 -12.188 1.00 34.34 C ATOM 406 OG SER A 29 3.112 -10.728 -12.811 1.00 71.33 O ATOM 0 H SER A 29 0.836 -10.118 -14.696 1.00 63.45 H new ATOM 0 HA SER A 29 1.142 -8.053 -12.606 1.00 72.23 H new ATOM 0 HB2 SER A 29 2.578 -9.401 -11.333 1.00 34.34 H new ATOM 0 HB3 SER A 29 1.329 -10.537 -11.804 1.00 34.34 H new ATOM 0 HG SER A 29 3.460 -11.376 -12.163 1.00 71.33 H new ATOM 412 N CYS A 30 3.130 -7.127 -13.764 1.00 14.32 N ATOM 413 CA CYS A 30 4.192 -6.494 -14.535 1.00 4.04 C ATOM 414 C CYS A 30 5.393 -6.176 -13.648 1.00 14.10 C ATOM 415 O CYS A 30 5.277 -5.434 -12.671 1.00 62.21 O ATOM 416 CB CYS A 30 3.679 -5.212 -15.195 1.00 32.53 C ATOM 417 SG CYS A 30 2.122 -5.424 -16.117 1.00 33.35 S ATOM 0 H CYS A 30 2.771 -6.559 -12.997 1.00 14.32 H new ATOM 0 HA CYS A 30 4.509 -7.192 -15.310 1.00 4.04 H new ATOM 0 HB2 CYS A 30 3.533 -4.453 -14.426 1.00 32.53 H new ATOM 0 HB3 CYS A 30 4.443 -4.835 -15.875 1.00 32.53 H new ATOM 422 N ARG A 31 6.544 -6.742 -13.995 1.00 1.40 N ATOM 423 CA ARG A 31 7.766 -6.519 -13.230 1.00 42.41 C ATOM 424 C ARG A 31 8.020 -5.028 -13.033 1.00 53.44 C ATOM 425 O ARG A 31 7.861 -4.233 -13.960 1.00 14.24 O ATOM 426 CB ARG A 31 8.960 -7.162 -13.938 1.00 54.10 C ATOM 427 CG ARG A 31 9.072 -8.660 -13.705 1.00 1.33 C ATOM 428 CD ARG A 31 10.505 -9.143 -13.868 1.00 34.42 C ATOM 429 NE ARG A 31 10.864 -9.328 -15.271 1.00 54.14 N ATOM 430 CZ ARG A 31 11.886 -10.074 -15.676 1.00 51.42 C ATOM 431 NH1 ARG A 31 12.645 -10.701 -14.789 1.00 41.01 N ATOM 432 NH2 ARG A 31 12.150 -10.192 -16.971 1.00 11.21 N ATOM 0 H ARG A 31 6.657 -7.358 -14.800 1.00 1.40 H new ATOM 0 HA ARG A 31 7.641 -6.981 -12.250 1.00 42.41 H new ATOM 0 HB2 ARG A 31 8.881 -6.974 -15.009 1.00 54.10 H new ATOM 0 HB3 ARG A 31 9.876 -6.680 -13.597 1.00 54.10 H new ATOM 0 HG2 ARG A 31 8.717 -8.901 -12.703 1.00 1.33 H new ATOM 0 HG3 ARG A 31 8.427 -9.188 -14.407 1.00 1.33 H new ATOM 0 HD2 ARG A 31 11.184 -8.423 -13.412 1.00 34.42 H new ATOM 0 HD3 ARG A 31 10.633 -10.084 -13.334 1.00 34.42 H new ATOM 0 HE ARG A 31 10.299 -8.859 -15.979 1.00 54.14 H new ATOM 0 HH11 ARG A 31 12.445 -10.611 -13.793 1.00 41.01 H new ATOM 0 HH12 ARG A 31 13.429 -11.273 -15.102 1.00 41.01 H new ATOM 0 HH21 ARG A 31 11.568 -9.710 -17.656 1.00 11.21 H new ATOM 0 HH22 ARG A 31 12.935 -10.765 -17.281 1.00 11.21 H new ATOM 446 N TYR A 32 8.415 -4.655 -11.821 1.00 31.11 N ATOM 447 CA TYR A 32 8.689 -3.259 -11.502 1.00 43.10 C ATOM 448 C TYR A 32 10.185 -3.026 -11.312 1.00 75.12 C ATOM 449 O TYR A 32 10.975 -3.971 -11.294 1.00 15.14 O ATOM 450 CB TYR A 32 7.934 -2.846 -10.238 1.00 34.22 C ATOM 451 CG TYR A 32 7.565 -1.380 -10.204 1.00 40.21 C ATOM 452 CD1 TYR A 32 6.564 -0.875 -11.024 1.00 33.00 C ATOM 453 CD2 TYR A 32 8.220 -0.498 -9.351 1.00 72.13 C ATOM 454 CE1 TYR A 32 6.225 0.463 -10.997 1.00 40.41 C ATOM 455 CE2 TYR A 32 7.887 0.842 -9.316 1.00 42.34 C ATOM 456 CZ TYR A 32 6.889 1.318 -10.141 1.00 52.03 C ATOM 457 OH TYR A 32 6.554 2.652 -10.111 1.00 41.44 O ATOM 0 H TYR A 32 8.553 -5.300 -11.043 1.00 31.11 H new ATOM 0 HA TYR A 32 8.348 -2.649 -12.338 1.00 43.10 H new ATOM 0 HB2 TYR A 32 7.025 -3.443 -10.157 1.00 34.22 H new ATOM 0 HB3 TYR A 32 8.547 -3.078 -9.367 1.00 34.22 H new ATOM 0 HD1 TYR A 32 6.042 -1.541 -11.695 1.00 33.00 H new ATOM 0 HD2 TYR A 32 9.003 -0.867 -8.705 1.00 72.13 H new ATOM 0 HE1 TYR A 32 5.445 0.839 -11.642 1.00 40.41 H new ATOM 0 HE2 TYR A 32 8.405 1.513 -8.647 1.00 42.34 H new ATOM 0 HH TYR A 32 7.115 3.115 -9.454 1.00 41.44 H new ATOM 467 N PHE A 33 10.567 -1.761 -11.171 1.00 72.31 N ATOM 468 CA PHE A 33 11.968 -1.402 -10.983 1.00 61.45 C ATOM 469 C PHE A 33 12.562 -2.137 -9.786 1.00 62.23 C ATOM 470 O PHE A 33 13.598 -2.795 -9.897 1.00 74.41 O ATOM 471 CB PHE A 33 12.108 0.109 -10.790 1.00 34.32 C ATOM 472 CG PHE A 33 13.450 0.644 -11.197 1.00 62.34 C ATOM 473 CD1 PHE A 33 13.799 0.727 -12.536 1.00 5.35 C ATOM 474 CD2 PHE A 33 14.363 1.063 -10.243 1.00 15.30 C ATOM 475 CE1 PHE A 33 15.034 1.220 -12.915 1.00 40.51 C ATOM 476 CE2 PHE A 33 15.598 1.557 -10.617 1.00 1.44 C ATOM 477 CZ PHE A 33 15.935 1.635 -11.954 1.00 3.04 C ATOM 0 H PHE A 33 9.926 -0.967 -11.183 1.00 72.31 H new ATOM 0 HA PHE A 33 12.516 -1.699 -11.877 1.00 61.45 H new ATOM 0 HB2 PHE A 33 11.334 0.614 -11.368 1.00 34.32 H new ATOM 0 HB3 PHE A 33 11.932 0.351 -9.742 1.00 34.32 H new ATOM 0 HD1 PHE A 33 13.099 0.403 -13.292 1.00 5.35 H new ATOM 0 HD2 PHE A 33 14.107 1.003 -9.196 1.00 15.30 H new ATOM 0 HE1 PHE A 33 15.294 1.280 -13.962 1.00 40.51 H new ATOM 0 HE2 PHE A 33 16.300 1.882 -9.863 1.00 1.44 H new ATOM 0 HZ PHE A 33 16.901 2.020 -12.247 1.00 3.04 H new ATOM 487 N LEU A 34 11.899 -2.021 -8.641 1.00 2.25 N ATOM 488 CA LEU A 34 12.361 -2.673 -7.419 1.00 64.45 C ATOM 489 C LEU A 34 11.523 -3.910 -7.114 1.00 21.03 C ATOM 490 O LEU A 34 12.058 -4.979 -6.823 1.00 30.10 O ATOM 491 CB LEU A 34 12.302 -1.698 -6.243 1.00 22.50 C ATOM 492 CG LEU A 34 13.534 -0.816 -6.039 1.00 61.42 C ATOM 493 CD1 LEU A 34 13.143 0.507 -5.399 1.00 63.03 C ATOM 494 CD2 LEU A 34 14.571 -1.536 -5.190 1.00 22.21 C ATOM 0 H LEU A 34 11.040 -1.482 -8.532 1.00 2.25 H new ATOM 0 HA LEU A 34 13.394 -2.985 -7.570 1.00 64.45 H new ATOM 0 HB2 LEU A 34 11.435 -1.051 -6.377 1.00 22.50 H new ATOM 0 HB3 LEU A 34 12.135 -2.270 -5.331 1.00 22.50 H new ATOM 0 HG LEU A 34 13.974 -0.608 -7.014 1.00 61.42 H new ATOM 0 HD11 LEU A 34 14.033 1.122 -5.261 1.00 63.03 H new ATOM 0 HD12 LEU A 34 12.437 1.029 -6.045 1.00 63.03 H new ATOM 0 HD13 LEU A 34 12.678 0.320 -4.431 1.00 63.03 H new ATOM 0 HD21 LEU A 34 15.441 -0.893 -5.055 1.00 22.21 H new ATOM 0 HD22 LEU A 34 14.142 -1.775 -4.217 1.00 22.21 H new ATOM 0 HD23 LEU A 34 14.874 -2.457 -5.689 1.00 22.21 H new ATOM 506 N GLY A 35 10.204 -3.757 -7.182 1.00 42.21 N ATOM 507 CA GLY A 35 9.312 -4.870 -6.911 1.00 61.55 C ATOM 508 C GLY A 35 8.525 -5.294 -8.136 1.00 12.41 C ATOM 509 O GLY A 35 9.093 -5.499 -9.210 1.00 13.25 O ATOM 0 H GLY A 35 9.737 -2.882 -7.420 1.00 42.21 H new ATOM 0 HA2 GLY A 35 9.893 -5.717 -6.545 1.00 61.55 H new ATOM 0 HA3 GLY A 35 8.620 -4.592 -6.117 1.00 61.55 H new ATOM 513 N THR A 36 7.212 -5.426 -7.976 1.00 14.01 N ATOM 514 CA THR A 36 6.345 -5.831 -9.076 1.00 44.24 C ATOM 515 C THR A 36 4.978 -5.165 -8.972 1.00 20.24 C ATOM 516 O THR A 36 4.580 -4.704 -7.901 1.00 64.23 O ATOM 517 CB THR A 36 6.159 -7.360 -9.111 1.00 52.30 C ATOM 518 OG1 THR A 36 7.400 -8.011 -8.820 1.00 21.51 O ATOM 519 CG2 THR A 36 5.650 -7.811 -10.471 1.00 75.24 C ATOM 0 H THR A 36 6.726 -5.258 -7.095 1.00 14.01 H new ATOM 0 HA THR A 36 6.832 -5.511 -9.997 1.00 44.24 H new ATOM 0 HB THR A 36 5.421 -7.632 -8.356 1.00 52.30 H new ATOM 0 HG1 THR A 36 7.817 -8.309 -9.655 1.00 21.51 H new ATOM 0 HG21 THR A 36 5.526 -8.894 -10.472 1.00 75.24 H new ATOM 0 HG22 THR A 36 4.691 -7.336 -10.676 1.00 75.24 H new ATOM 0 HG23 THR A 36 6.368 -7.527 -11.241 1.00 75.24 H new ATOM 527 N CYS A 37 4.261 -5.119 -10.090 1.00 22.23 N ATOM 528 CA CYS A 37 2.937 -4.510 -10.125 1.00 12.12 C ATOM 529 C CYS A 37 1.861 -5.562 -10.382 1.00 72.23 C ATOM 530 O CYS A 37 1.785 -6.135 -11.469 1.00 44.25 O ATOM 531 CB CYS A 37 2.878 -3.430 -11.205 1.00 41.55 C ATOM 532 SG CYS A 37 1.317 -2.491 -11.234 1.00 40.01 S ATOM 0 H CYS A 37 4.575 -5.496 -10.984 1.00 22.23 H new ATOM 0 HA CYS A 37 2.749 -4.053 -9.153 1.00 12.12 H new ATOM 0 HB2 CYS A 37 3.704 -2.735 -11.055 1.00 41.55 H new ATOM 0 HB3 CYS A 37 3.027 -3.897 -12.179 1.00 41.55 H new ATOM 537 N CYS A 38 1.031 -5.810 -9.374 1.00 44.11 N ATOM 538 CA CYS A 38 -0.041 -6.792 -9.490 1.00 4.13 C ATOM 539 C CYS A 38 -1.352 -6.121 -9.890 1.00 22.21 C ATOM 540 O CYS A 38 -1.847 -5.235 -9.193 1.00 50.43 O ATOM 541 CB CYS A 38 -0.219 -7.540 -8.168 1.00 15.34 C ATOM 542 SG CYS A 38 1.076 -8.775 -7.830 1.00 2.55 S ATOM 0 H CYS A 38 1.080 -5.345 -8.468 1.00 44.11 H new ATOM 0 HA CYS A 38 0.233 -7.504 -10.268 1.00 4.13 H new ATOM 0 HB2 CYS A 38 -0.237 -6.816 -7.353 1.00 15.34 H new ATOM 0 HB3 CYS A 38 -1.188 -8.038 -8.173 1.00 15.34 H new ATOM 547 N THR A 39 -1.911 -6.552 -11.016 1.00 71.43 N ATOM 548 CA THR A 39 -3.163 -5.994 -11.510 1.00 55.13 C ATOM 549 C THR A 39 -4.242 -7.068 -11.611 1.00 4.12 C ATOM 550 O THR A 39 -3.956 -8.263 -11.681 1.00 22.31 O ATOM 551 CB THR A 39 -2.980 -5.335 -12.890 1.00 64.23 C ATOM 552 OG1 THR A 39 -1.978 -6.034 -13.637 1.00 73.31 O ATOM 553 CG2 THR A 39 -2.583 -3.874 -12.743 1.00 72.45 C ATOM 0 H THR A 39 -1.516 -7.286 -11.603 1.00 71.43 H new ATOM 0 HA THR A 39 -3.475 -5.235 -10.792 1.00 55.13 H new ATOM 0 HB THR A 39 -3.930 -5.385 -13.422 1.00 64.23 H new ATOM 0 HG1 THR A 39 -2.048 -6.995 -13.459 1.00 73.31 H new ATOM 0 HG21 THR A 39 -2.459 -3.429 -13.731 1.00 72.45 H new ATOM 0 HG22 THR A 39 -3.361 -3.339 -12.199 1.00 72.45 H new ATOM 0 HG23 THR A 39 -1.644 -3.806 -12.194 1.00 72.45 H new ATOM 561 N PRO A 40 -5.510 -6.634 -11.621 1.00 11.34 N ATOM 562 CA PRO A 40 -5.862 -5.213 -11.538 1.00 23.21 C ATOM 563 C PRO A 40 -5.567 -4.621 -10.163 1.00 33.43 C ATOM 564 O PRO A 40 -5.197 -5.340 -9.235 1.00 31.34 O ATOM 565 CB PRO A 40 -7.368 -5.203 -11.811 1.00 63.11 C ATOM 566 CG PRO A 40 -7.835 -6.559 -11.406 1.00 51.00 C ATOM 567 CD PRO A 40 -6.700 -7.497 -11.711 1.00 40.44 C ATOM 0 HA PRO A 40 -5.284 -4.610 -12.238 1.00 23.21 H new ATOM 0 HB2 PRO A 40 -7.869 -4.424 -11.237 1.00 63.11 H new ATOM 0 HB3 PRO A 40 -7.578 -5.009 -12.863 1.00 63.11 H new ATOM 0 HG2 PRO A 40 -8.088 -6.584 -10.346 1.00 51.00 H new ATOM 0 HG3 PRO A 40 -8.733 -6.842 -11.955 1.00 51.00 H new ATOM 0 HD2 PRO A 40 -6.655 -8.319 -10.997 1.00 40.44 H new ATOM 0 HD3 PRO A 40 -6.801 -7.941 -12.702 1.00 40.44 H new ATOM 575 N ALA A 41 -5.733 -3.309 -10.041 1.00 0.02 N ATOM 576 CA ALA A 41 -5.487 -2.622 -8.779 1.00 34.32 C ATOM 577 C ALA A 41 -6.599 -2.906 -7.773 1.00 42.45 C ATOM 578 O ALA A 41 -7.726 -2.438 -7.933 1.00 53.33 O ATOM 579 CB ALA A 41 -5.351 -1.125 -9.010 1.00 41.21 C ATOM 0 H ALA A 41 -6.037 -2.700 -10.801 1.00 0.02 H new ATOM 0 HA ALA A 41 -4.553 -3.000 -8.364 1.00 34.32 H new ATOM 0 HB1 ALA A 41 -5.168 -0.625 -8.059 1.00 41.21 H new ATOM 0 HB2 ALA A 41 -4.517 -0.935 -9.686 1.00 41.21 H new ATOM 0 HB3 ALA A 41 -6.270 -0.740 -9.451 1.00 41.21 H new ATOM 585 N ASP A 42 -6.273 -3.673 -6.739 1.00 63.43 N ATOM 586 CA ASP A 42 -7.244 -4.018 -5.708 1.00 12.21 C ATOM 587 C ASP A 42 -7.210 -3.004 -4.568 1.00 73.14 C ATOM 588 O ASP A 42 -8.253 -2.593 -4.058 1.00 60.22 O ATOM 589 CB ASP A 42 -6.969 -5.422 -5.167 1.00 23.33 C ATOM 590 CG ASP A 42 -7.487 -6.509 -6.088 1.00 63.11 C ATOM 591 OD1 ASP A 42 -7.208 -6.438 -7.303 1.00 75.31 O ATOM 592 OD2 ASP A 42 -8.171 -7.430 -5.594 1.00 3.33 O ATOM 0 H ASP A 42 -5.344 -4.068 -6.593 1.00 63.43 H new ATOM 0 HA ASP A 42 -8.237 -3.999 -6.158 1.00 12.21 H new ATOM 0 HB2 ASP A 42 -5.896 -5.550 -5.026 1.00 23.33 H new ATOM 0 HB3 ASP A 42 -7.434 -5.528 -4.187 1.00 23.33 H new