USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 280 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 1 GLY N :NH3+ -123:sc= 0.0817 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00111 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.012) USER MOD Single : A 13 TYR OH : rot -122:sc= 1.04 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 19:sc= 1.48 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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 -90:sc= -0.997 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.429 -0.322 -0.307 1.00 22.31 N ATOM 2 CA GLY A 1 1.414 -0.203 -1.367 1.00 4.42 C ATOM 3 C GLY A 1 1.200 1.032 -2.219 1.00 45.44 C ATOM 4 O GLY A 1 0.265 1.800 -1.992 1.00 51.31 O ATOM 0 H1 GLY A 1 0.913 -0.372 0.612 1.00 22.31 H new ATOM 0 H2 GLY A 1 -0.200 0.506 -0.323 1.00 22.31 H new ATOM 0 H3 GLY A 1 -0.132 -1.186 -0.450 1.00 22.31 H new ATOM 0 HA2 GLY A 1 2.412 -0.171 -0.930 1.00 4.42 H new ATOM 0 HA3 GLY A 1 1.372 -1.089 -2.000 1.00 4.42 H new ATOM 8 N THR A 2 2.071 1.227 -3.205 1.00 5.04 N ATOM 9 CA THR A 2 1.976 2.379 -4.093 1.00 13.21 C ATOM 10 C THR A 2 1.151 2.050 -5.332 1.00 51.54 C ATOM 11 O THR A 2 0.913 0.883 -5.640 1.00 3.54 O ATOM 12 CB THR A 2 3.369 2.867 -4.532 1.00 25.30 C ATOM 13 OG1 THR A 2 4.313 2.669 -3.473 1.00 44.33 O ATOM 14 CG2 THR A 2 3.331 4.339 -4.916 1.00 35.12 C ATOM 0 H THR A 2 2.850 0.601 -3.408 1.00 5.04 H new ATOM 0 HA THR A 2 1.483 3.172 -3.531 1.00 13.21 H new ATOM 0 HB THR A 2 3.675 2.289 -5.404 1.00 25.30 H new ATOM 0 HG1 THR A 2 5.197 2.980 -3.760 1.00 44.33 H new ATOM 0 HG21 THR A 2 4.326 4.661 -5.222 1.00 35.12 H new ATOM 0 HG22 THR A 2 2.633 4.482 -5.741 1.00 35.12 H new ATOM 0 HG23 THR A 2 3.006 4.930 -4.060 1.00 35.12 H new ATOM 22 N ALA A 3 0.718 3.088 -6.041 1.00 1.40 N ATOM 23 CA ALA A 3 -0.078 2.909 -7.249 1.00 20.23 C ATOM 24 C ALA A 3 0.810 2.845 -8.486 1.00 72.04 C ATOM 25 O ALA A 3 1.583 3.764 -8.757 1.00 74.31 O ATOM 26 CB ALA A 3 -1.094 4.034 -7.383 1.00 63.22 C ATOM 0 H ALA A 3 0.905 4.061 -5.799 1.00 1.40 H new ATOM 0 HA ALA A 3 -0.611 1.962 -7.167 1.00 20.23 H new ATOM 0 HB1 ALA A 3 -1.681 3.888 -8.289 1.00 63.22 H new ATOM 0 HB2 ALA A 3 -1.756 4.031 -6.517 1.00 63.22 H new ATOM 0 HB3 ALA A 3 -0.573 4.990 -7.439 1.00 63.22 H new ATOM 32 N CYS A 4 0.695 1.752 -9.235 1.00 53.35 N ATOM 33 CA CYS A 4 1.488 1.566 -10.444 1.00 54.41 C ATOM 34 C CYS A 4 0.588 1.337 -11.655 1.00 34.41 C ATOM 35 O CYS A 4 -0.621 1.152 -11.517 1.00 73.21 O ATOM 36 CB CYS A 4 2.445 0.385 -10.275 1.00 3.34 C ATOM 37 SG CYS A 4 1.663 -1.115 -9.601 1.00 10.32 S ATOM 0 H CYS A 4 0.060 0.982 -9.025 1.00 53.35 H new ATOM 0 HA CYS A 4 2.068 2.474 -10.611 1.00 54.41 H new ATOM 0 HB2 CYS A 4 2.887 0.148 -11.243 1.00 3.34 H new ATOM 0 HB3 CYS A 4 3.261 0.684 -9.617 1.00 3.34 H new ATOM 42 N SER A 5 1.187 1.349 -12.842 1.00 42.41 N ATOM 43 CA SER A 5 0.440 1.146 -14.078 1.00 22.23 C ATOM 44 C SER A 5 1.139 0.128 -14.974 1.00 1.31 C ATOM 45 O SER A 5 2.368 0.076 -15.032 1.00 42.21 O ATOM 46 CB SER A 5 0.275 2.471 -14.823 1.00 51.14 C ATOM 47 OG SER A 5 1.160 3.456 -14.315 1.00 74.41 O ATOM 0 H SER A 5 2.188 1.497 -12.974 1.00 42.41 H new ATOM 0 HA SER A 5 -0.545 0.759 -13.819 1.00 22.23 H new ATOM 0 HB2 SER A 5 0.465 2.320 -15.886 1.00 51.14 H new ATOM 0 HB3 SER A 5 -0.754 2.819 -14.729 1.00 51.14 H new ATOM 0 HG SER A 5 1.036 4.293 -14.809 1.00 74.41 H new ATOM 53 N CYS A 6 0.347 -0.679 -15.670 1.00 64.44 N ATOM 54 CA CYS A 6 0.888 -1.697 -16.564 1.00 23.12 C ATOM 55 C CYS A 6 0.777 -1.256 -18.021 1.00 25.13 C ATOM 56 O CYS A 6 1.410 -1.832 -18.905 1.00 14.32 O ATOM 57 CB CYS A 6 0.153 -3.024 -16.364 1.00 42.03 C ATOM 58 SG CYS A 6 0.871 -4.083 -15.068 1.00 63.43 S ATOM 0 H CYS A 6 -0.672 -0.649 -15.633 1.00 64.44 H new ATOM 0 HA CYS A 6 1.942 -1.833 -16.323 1.00 23.12 H new ATOM 0 HB2 CYS A 6 -0.887 -2.817 -16.114 1.00 42.03 H new ATOM 0 HB3 CYS A 6 0.151 -3.572 -17.306 1.00 42.03 H new ATOM 63 N GLY A 7 -0.033 -0.229 -18.263 1.00 1.12 N ATOM 64 CA GLY A 7 -0.212 0.272 -19.613 1.00 0.30 C ATOM 65 C GLY A 7 -1.438 1.153 -19.746 1.00 73.03 C ATOM 66 O GLY A 7 -1.329 2.339 -20.056 1.00 62.43 O ATOM 0 H GLY A 7 -0.568 0.264 -17.548 1.00 1.12 H new ATOM 0 HA2 GLY A 7 0.672 0.838 -19.908 1.00 0.30 H new ATOM 0 HA3 GLY A 7 -0.296 -0.569 -20.301 1.00 0.30 H new ATOM 70 N ASN A 8 -2.611 0.572 -19.512 1.00 4.53 N ATOM 71 CA ASN A 8 -3.864 1.312 -19.609 1.00 3.22 C ATOM 72 C ASN A 8 -4.759 1.027 -18.406 1.00 62.15 C ATOM 73 O ASN A 8 -5.977 1.188 -18.475 1.00 70.24 O ATOM 74 CB ASN A 8 -4.595 0.948 -20.902 1.00 74.51 C ATOM 75 CG ASN A 8 -3.972 1.596 -22.123 1.00 2.35 C ATOM 76 OD1 ASN A 8 -2.928 1.158 -22.607 1.00 54.13 O ATOM 77 ND2 ASN A 8 -4.610 2.647 -22.624 1.00 41.33 N ATOM 0 H ASN A 8 -2.720 -0.409 -19.254 1.00 4.53 H new ATOM 0 HA ASN A 8 -3.630 2.376 -19.620 1.00 3.22 H new ATOM 0 HB2 ASN A 8 -4.589 -0.135 -21.026 1.00 74.51 H new ATOM 0 HB3 ASN A 8 -5.638 1.254 -20.824 1.00 74.51 H new ATOM 0 HD21 ASN A 8 -4.238 3.127 -23.444 1.00 41.33 H new ATOM 0 HD22 ASN A 8 -5.473 2.975 -22.189 1.00 41.33 H new ATOM 84 N SER A 9 -4.146 0.604 -17.306 1.00 4.01 N ATOM 85 CA SER A 9 -4.887 0.294 -16.089 1.00 43.13 C ATOM 86 C SER A 9 -4.033 0.554 -14.852 1.00 22.14 C ATOM 87 O SER A 9 -2.829 0.793 -14.952 1.00 71.34 O ATOM 88 CB SER A 9 -5.348 -1.165 -16.106 1.00 53.31 C ATOM 89 OG SER A 9 -6.410 -1.374 -15.191 1.00 51.22 O ATOM 0 H SER A 9 -3.138 0.468 -17.232 1.00 4.01 H new ATOM 0 HA SER A 9 -5.761 0.944 -16.049 1.00 43.13 H new ATOM 0 HB2 SER A 9 -5.671 -1.436 -17.111 1.00 53.31 H new ATOM 0 HB3 SER A 9 -4.512 -1.817 -15.853 1.00 53.31 H new ATOM 0 HG SER A 9 -6.688 -2.313 -15.222 1.00 51.22 H new ATOM 95 N LYS A 10 -4.665 0.508 -13.684 1.00 73.04 N ATOM 96 CA LYS A 10 -3.966 0.737 -12.426 1.00 34.51 C ATOM 97 C LYS A 10 -3.739 -0.576 -11.682 1.00 52.31 C ATOM 98 O LYS A 10 -4.571 -1.481 -11.734 1.00 64.25 O ATOM 99 CB LYS A 10 -4.762 1.703 -11.545 1.00 32.13 C ATOM 100 CG LYS A 10 -4.946 3.078 -12.163 1.00 3.44 C ATOM 101 CD LYS A 10 -6.135 3.807 -11.559 1.00 23.55 C ATOM 102 CE LYS A 10 -6.605 4.943 -12.453 1.00 54.13 C ATOM 103 NZ LYS A 10 -5.559 5.990 -12.619 1.00 21.51 N ATOM 0 H LYS A 10 -5.661 0.314 -13.583 1.00 73.04 H new ATOM 0 HA LYS A 10 -2.995 1.178 -12.654 1.00 34.51 H new ATOM 0 HB2 LYS A 10 -5.742 1.272 -11.341 1.00 32.13 H new ATOM 0 HB3 LYS A 10 -4.254 1.810 -10.586 1.00 32.13 H new ATOM 0 HG2 LYS A 10 -4.042 3.669 -12.014 1.00 3.44 H new ATOM 0 HG3 LYS A 10 -5.088 2.978 -13.239 1.00 3.44 H new ATOM 0 HD2 LYS A 10 -6.953 3.104 -11.402 1.00 23.55 H new ATOM 0 HD3 LYS A 10 -5.862 4.202 -10.580 1.00 23.55 H new ATOM 0 HE2 LYS A 10 -6.879 4.546 -13.430 1.00 54.13 H new ATOM 0 HE3 LYS A 10 -7.503 5.391 -12.028 1.00 54.13 H new ATOM 0 HZ1 LYS A 10 -5.942 6.778 -13.179 1.00 21.51 H new ATOM 0 HZ2 LYS A 10 -5.266 6.340 -11.684 1.00 21.51 H new ATOM 0 HZ3 LYS A 10 -4.737 5.584 -13.110 1.00 21.51 H new ATOM 117 N GLY A 11 -2.609 -0.670 -10.989 1.00 61.54 N ATOM 118 CA GLY A 11 -2.294 -1.876 -10.245 1.00 1.43 C ATOM 119 C GLY A 11 -1.598 -1.580 -8.930 1.00 52.13 C ATOM 120 O GLY A 11 -1.213 -0.440 -8.667 1.00 14.21 O ATOM 0 H GLY A 11 -1.906 0.067 -10.929 1.00 61.54 H new ATOM 0 HA2 GLY A 11 -3.213 -2.430 -10.050 1.00 1.43 H new ATOM 0 HA3 GLY A 11 -1.657 -2.519 -10.853 1.00 1.43 H new ATOM 124 N ILE A 12 -1.439 -2.607 -8.103 1.00 64.12 N ATOM 125 CA ILE A 12 -0.786 -2.452 -6.810 1.00 5.44 C ATOM 126 C ILE A 12 0.706 -2.754 -6.906 1.00 21.30 C ATOM 127 O ILE A 12 1.109 -3.765 -7.484 1.00 14.34 O ATOM 128 CB ILE A 12 -1.415 -3.370 -5.746 1.00 14.43 C ATOM 129 CG1 ILE A 12 -2.906 -3.061 -5.593 1.00 52.23 C ATOM 130 CG2 ILE A 12 -0.697 -3.210 -4.415 1.00 55.10 C ATOM 131 CD1 ILE A 12 -3.188 -1.639 -5.160 1.00 71.53 C ATOM 0 H ILE A 12 -1.754 -3.556 -8.306 1.00 64.12 H new ATOM 0 HA ILE A 12 -0.926 -1.413 -6.511 1.00 5.44 H new ATOM 0 HB ILE A 12 -1.308 -4.405 -6.071 1.00 14.43 H new ATOM 0 HG12 ILE A 12 -3.407 -3.249 -6.543 1.00 52.23 H new ATOM 0 HG13 ILE A 12 -3.338 -3.747 -4.864 1.00 52.23 H new ATOM 0 HG21 ILE A 12 -1.154 -3.866 -3.674 1.00 55.10 H new ATOM 0 HG22 ILE A 12 0.354 -3.474 -4.534 1.00 55.10 H new ATOM 0 HG23 ILE A 12 -0.775 -2.175 -4.081 1.00 55.10 H new ATOM 0 HD11 ILE A 12 -4.264 -1.492 -5.072 1.00 71.53 H new ATOM 0 HD12 ILE A 12 -2.716 -1.452 -4.195 1.00 71.53 H new ATOM 0 HD13 ILE A 12 -2.787 -0.947 -5.900 1.00 71.53 H new ATOM 143 N TYR A 13 1.521 -1.873 -6.337 1.00 11.24 N ATOM 144 CA TYR A 13 2.969 -2.045 -6.359 1.00 62.43 C ATOM 145 C TYR A 13 3.449 -2.789 -5.117 1.00 72.32 C ATOM 146 O TYR A 13 3.402 -2.260 -4.006 1.00 64.33 O ATOM 147 CB TYR A 13 3.664 -0.685 -6.453 1.00 20.41 C ATOM 148 CG TYR A 13 5.149 -0.744 -6.177 1.00 32.42 C ATOM 149 CD1 TYR A 13 5.931 -1.771 -6.692 1.00 22.12 C ATOM 150 CD2 TYR A 13 5.770 0.225 -5.399 1.00 1.12 C ATOM 151 CE1 TYR A 13 7.289 -1.829 -6.442 1.00 31.41 C ATOM 152 CE2 TYR A 13 7.127 0.175 -5.145 1.00 32.21 C ATOM 153 CZ TYR A 13 7.882 -0.854 -5.668 1.00 3.11 C ATOM 154 OH TYR A 13 9.234 -0.908 -5.416 1.00 60.20 O ATOM 0 H TYR A 13 1.204 -1.032 -5.855 1.00 11.24 H new ATOM 0 HA TYR A 13 3.225 -2.638 -7.237 1.00 62.43 H new ATOM 0 HB2 TYR A 13 3.504 -0.273 -7.449 1.00 20.41 H new ATOM 0 HB3 TYR A 13 3.198 0.001 -5.746 1.00 20.41 H new ATOM 0 HD1 TYR A 13 5.470 -2.537 -7.298 1.00 22.12 H new ATOM 0 HD2 TYR A 13 5.182 1.031 -4.986 1.00 1.12 H new ATOM 0 HE1 TYR A 13 7.882 -2.634 -6.851 1.00 31.41 H new ATOM 0 HE2 TYR A 13 7.594 0.938 -4.540 1.00 32.21 H new ATOM 0 HH TYR A 13 9.385 -0.937 -4.448 1.00 60.20 H new ATOM 164 N TRP A 14 3.909 -4.020 -5.313 1.00 41.13 N ATOM 165 CA TRP A 14 4.398 -4.838 -4.210 1.00 70.01 C ATOM 166 C TRP A 14 5.921 -4.798 -4.136 1.00 72.31 C ATOM 167 O TRP A 14 6.608 -5.214 -5.069 1.00 52.14 O ATOM 168 CB TRP A 14 3.920 -6.282 -4.367 1.00 74.10 C ATOM 169 CG TRP A 14 2.428 -6.421 -4.338 1.00 12.42 C ATOM 170 CD1 TRP A 14 1.566 -6.234 -5.381 1.00 51.03 C ATOM 171 CD2 TRP A 14 1.622 -6.773 -3.208 1.00 51.22 C ATOM 172 NE1 TRP A 14 0.274 -6.449 -4.968 1.00 33.44 N ATOM 173 CE2 TRP A 14 0.281 -6.782 -3.639 1.00 5.20 C ATOM 174 CE3 TRP A 14 1.904 -7.084 -1.874 1.00 54.22 C ATOM 175 CZ2 TRP A 14 -0.773 -7.089 -2.783 1.00 12.02 C ATOM 176 CZ3 TRP A 14 0.855 -7.388 -1.026 1.00 50.01 C ATOM 177 CH2 TRP A 14 -0.469 -7.389 -1.483 1.00 34.01 C ATOM 0 H TRP A 14 3.953 -4.473 -6.226 1.00 41.13 H new ATOM 0 HA TRP A 14 3.997 -4.430 -3.282 1.00 70.01 H new ATOM 0 HB2 TRP A 14 4.297 -6.681 -5.309 1.00 74.10 H new ATOM 0 HB3 TRP A 14 4.350 -6.888 -3.569 1.00 74.10 H new ATOM 0 HD1 TRP A 14 1.858 -5.958 -6.383 1.00 51.03 H new ATOM 0 HE1 TRP A 14 -0.556 -6.373 -5.556 1.00 33.44 H new ATOM 0 HE3 TRP A 14 2.922 -7.087 -1.513 1.00 54.22 H new ATOM 0 HZ2 TRP A 14 -1.795 -7.090 -3.133 1.00 12.02 H new ATOM 0 HZ3 TRP A 14 1.060 -7.629 0.007 1.00 50.01 H new ATOM 0 HH2 TRP A 14 -1.266 -7.631 -0.796 1.00 34.01 H new ATOM 188 N PHE A 15 6.441 -4.297 -3.021 1.00 65.34 N ATOM 189 CA PHE A 15 7.884 -4.204 -2.827 1.00 1.44 C ATOM 190 C PHE A 15 8.519 -5.590 -2.787 1.00 64.42 C ATOM 191 O PHE A 15 8.232 -6.392 -1.898 1.00 75.20 O ATOM 192 CB PHE A 15 8.197 -3.451 -1.532 1.00 1.44 C ATOM 193 CG PHE A 15 8.200 -1.957 -1.692 1.00 52.14 C ATOM 194 CD1 PHE A 15 9.146 -1.334 -2.490 1.00 52.23 C ATOM 195 CD2 PHE A 15 7.256 -1.176 -1.045 1.00 74.32 C ATOM 196 CE1 PHE A 15 9.150 0.040 -2.641 1.00 33.11 C ATOM 197 CE2 PHE A 15 7.255 0.198 -1.192 1.00 5.53 C ATOM 198 CZ PHE A 15 8.205 0.807 -1.990 1.00 35.44 C ATOM 0 H PHE A 15 5.886 -3.949 -2.239 1.00 65.34 H new ATOM 0 HA PHE A 15 8.304 -3.656 -3.670 1.00 1.44 H new ATOM 0 HB2 PHE A 15 7.462 -3.726 -0.775 1.00 1.44 H new ATOM 0 HB3 PHE A 15 9.171 -3.771 -1.162 1.00 1.44 H new ATOM 0 HD1 PHE A 15 9.889 -1.929 -3.000 1.00 52.23 H new ATOM 0 HD2 PHE A 15 6.513 -1.646 -0.419 1.00 74.32 H new ATOM 0 HE1 PHE A 15 9.892 0.513 -3.268 1.00 33.11 H new ATOM 0 HE2 PHE A 15 6.513 0.795 -0.684 1.00 5.53 H new ATOM 0 HZ PHE A 15 8.208 1.881 -2.104 1.00 35.44 H new ATOM 208 N TYR A 16 9.382 -5.866 -3.758 1.00 41.25 N ATOM 209 CA TYR A 16 10.056 -7.157 -3.838 1.00 44.22 C ATOM 210 C TYR A 16 9.050 -8.301 -3.771 1.00 62.44 C ATOM 211 O TYR A 16 9.025 -9.066 -2.806 1.00 2.41 O ATOM 212 CB TYR A 16 11.077 -7.293 -2.708 1.00 1.05 C ATOM 213 CG TYR A 16 12.213 -6.298 -2.794 1.00 34.31 C ATOM 214 CD1 TYR A 16 12.017 -4.962 -2.469 1.00 11.04 C ATOM 215 CD2 TYR A 16 13.481 -6.695 -3.199 1.00 52.14 C ATOM 216 CE1 TYR A 16 13.051 -4.049 -2.547 1.00 25.40 C ATOM 217 CE2 TYR A 16 14.521 -5.789 -3.279 1.00 24.33 C ATOM 218 CZ TYR A 16 14.302 -4.468 -2.952 1.00 33.05 C ATOM 219 OH TYR A 16 15.335 -3.562 -3.031 1.00 23.52 O ATOM 0 H TYR A 16 9.632 -5.213 -4.501 1.00 41.25 H new ATOM 0 HA TYR A 16 10.575 -7.210 -4.795 1.00 44.22 H new ATOM 0 HB2 TYR A 16 10.568 -7.168 -1.753 1.00 1.05 H new ATOM 0 HB3 TYR A 16 11.488 -8.303 -2.721 1.00 1.05 H new ATOM 0 HD1 TYR A 16 11.040 -4.631 -2.150 1.00 11.04 H new ATOM 0 HD2 TYR A 16 13.657 -7.729 -3.456 1.00 52.14 H new ATOM 0 HE1 TYR A 16 12.881 -3.013 -2.292 1.00 25.40 H new ATOM 0 HE2 TYR A 16 15.501 -6.114 -3.596 1.00 24.33 H new ATOM 0 HH TYR A 16 16.149 -4.019 -3.331 1.00 23.52 H new ATOM 229 N ARG A 17 8.223 -8.415 -4.804 1.00 52.33 N ATOM 230 CA ARG A 17 7.214 -9.466 -4.865 1.00 14.54 C ATOM 231 C ARG A 17 6.923 -9.859 -6.309 1.00 42.33 C ATOM 232 O ARG A 17 5.935 -9.433 -6.908 1.00 43.54 O ATOM 233 CB ARG A 17 5.925 -9.003 -4.181 1.00 71.42 C ATOM 234 CG ARG A 17 5.745 -9.562 -2.779 1.00 60.14 C ATOM 235 CD ARG A 17 4.439 -9.092 -2.156 1.00 64.11 C ATOM 236 NE ARG A 17 3.937 -10.037 -1.162 1.00 34.10 N ATOM 237 CZ ARG A 17 3.269 -11.143 -1.470 1.00 11.22 C ATOM 238 NH1 ARG A 17 3.025 -11.442 -2.739 1.00 1.45 N ATOM 239 NH2 ARG A 17 2.844 -11.953 -0.509 1.00 10.32 N ATOM 0 H ARG A 17 8.231 -7.792 -5.611 1.00 52.33 H new ATOM 0 HA ARG A 17 7.603 -10.339 -4.342 1.00 14.54 H new ATOM 0 HB2 ARG A 17 5.920 -7.914 -4.132 1.00 71.42 H new ATOM 0 HB3 ARG A 17 5.073 -9.298 -4.793 1.00 71.42 H new ATOM 0 HG2 ARG A 17 5.761 -10.651 -2.815 1.00 60.14 H new ATOM 0 HG3 ARG A 17 6.581 -9.252 -2.152 1.00 60.14 H new ATOM 0 HD2 ARG A 17 4.590 -8.119 -1.688 1.00 64.11 H new ATOM 0 HD3 ARG A 17 3.692 -8.957 -2.938 1.00 64.11 H new ATOM 0 HE ARG A 17 4.109 -9.837 -0.177 1.00 34.10 H new ATOM 0 HH11 ARG A 17 3.351 -10.822 -3.481 1.00 1.45 H new ATOM 0 HH12 ARG A 17 2.512 -12.292 -2.973 1.00 1.45 H new ATOM 0 HH21 ARG A 17 3.030 -11.727 0.468 1.00 10.32 H new ATOM 0 HH22 ARG A 17 2.331 -12.802 -0.747 1.00 10.32 H new ATOM 253 N PRO A 18 7.803 -10.691 -6.885 1.00 24.45 N ATOM 254 CA PRO A 18 7.663 -11.160 -8.267 1.00 20.21 C ATOM 255 C PRO A 18 6.493 -12.123 -8.436 1.00 31.54 C ATOM 256 O PRO A 18 6.138 -12.494 -9.554 1.00 60.24 O ATOM 257 CB PRO A 18 8.989 -11.877 -8.534 1.00 34.53 C ATOM 258 CG PRO A 18 9.469 -12.300 -7.188 1.00 75.13 C ATOM 259 CD PRO A 18 9.003 -11.239 -6.230 1.00 24.11 C ATOM 0 HA PRO A 18 7.459 -10.341 -8.957 1.00 20.21 H new ATOM 0 HB2 PRO A 18 8.850 -12.735 -9.192 1.00 34.53 H new ATOM 0 HB3 PRO A 18 9.706 -11.215 -9.020 1.00 34.53 H new ATOM 0 HG2 PRO A 18 9.064 -13.275 -6.918 1.00 75.13 H new ATOM 0 HG3 PRO A 18 10.555 -12.391 -7.172 1.00 75.13 H new ATOM 0 HD2 PRO A 18 8.771 -11.656 -5.250 1.00 24.11 H new ATOM 0 HD3 PRO A 18 9.763 -10.473 -6.078 1.00 24.11 H new ATOM 267 N SER A 19 5.897 -12.525 -7.318 1.00 21.43 N ATOM 268 CA SER A 19 4.769 -13.448 -7.342 1.00 74.34 C ATOM 269 C SER A 19 3.587 -12.882 -6.562 1.00 54.21 C ATOM 270 O SER A 19 3.632 -12.771 -5.336 1.00 72.42 O ATOM 271 CB SER A 19 5.177 -14.803 -6.759 1.00 41.53 C ATOM 272 OG SER A 19 5.892 -15.573 -7.711 1.00 33.11 O ATOM 0 H SER A 19 6.177 -12.226 -6.384 1.00 21.43 H new ATOM 0 HA SER A 19 4.466 -13.584 -8.380 1.00 74.34 H new ATOM 0 HB2 SER A 19 5.793 -14.651 -5.873 1.00 41.53 H new ATOM 0 HB3 SER A 19 4.288 -15.347 -6.439 1.00 41.53 H new ATOM 0 HG SER A 19 6.143 -16.433 -7.314 1.00 33.11 H new ATOM 278 N CYS A 20 2.527 -12.525 -7.281 1.00 40.12 N ATOM 279 CA CYS A 20 1.332 -11.970 -6.659 1.00 2.22 C ATOM 280 C CYS A 20 0.851 -12.857 -5.515 1.00 22.42 C ATOM 281 O CYS A 20 1.124 -14.057 -5.470 1.00 41.12 O ATOM 282 CB CYS A 20 0.219 -11.809 -7.696 1.00 3.44 C ATOM 283 SG CYS A 20 0.532 -10.501 -8.925 1.00 32.43 S ATOM 0 H CYS A 20 2.472 -12.611 -8.296 1.00 40.12 H new ATOM 0 HA CYS A 20 1.586 -10.991 -6.254 1.00 2.22 H new ATOM 0 HB2 CYS A 20 0.082 -12.757 -8.217 1.00 3.44 H new ATOM 0 HB3 CYS A 20 -0.716 -11.591 -7.179 1.00 3.44 H new ATOM 288 N PRO A 21 0.118 -12.256 -4.566 1.00 11.11 N ATOM 289 CA PRO A 21 -0.417 -12.973 -3.405 1.00 54.43 C ATOM 290 C PRO A 21 -1.528 -13.945 -3.786 1.00 33.20 C ATOM 291 O PRO A 21 -1.812 -14.149 -4.967 1.00 14.10 O ATOM 292 CB PRO A 21 -0.968 -11.853 -2.519 1.00 45.21 C ATOM 293 CG PRO A 21 -1.274 -10.740 -3.462 1.00 31.14 C ATOM 294 CD PRO A 21 -0.247 -10.829 -4.555 1.00 65.51 C ATOM 0 HA PRO A 21 0.343 -13.585 -2.919 1.00 54.43 H new ATOM 0 HB2 PRO A 21 -1.861 -12.175 -1.983 1.00 45.21 H new ATOM 0 HB3 PRO A 21 -0.239 -11.547 -1.768 1.00 45.21 H new ATOM 0 HG2 PRO A 21 -2.282 -10.836 -3.865 1.00 31.14 H new ATOM 0 HG3 PRO A 21 -1.223 -9.776 -2.957 1.00 31.14 H new ATOM 0 HD2 PRO A 21 -0.654 -10.511 -5.515 1.00 65.51 H new ATOM 0 HD3 PRO A 21 0.615 -10.195 -4.348 1.00 65.51 H new ATOM 302 N THR A 22 -2.156 -14.544 -2.778 1.00 23.33 N ATOM 303 CA THR A 22 -3.236 -15.496 -3.007 1.00 42.43 C ATOM 304 C THR A 22 -4.547 -14.991 -2.418 1.00 54.30 C ATOM 305 O THR A 22 -5.628 -15.378 -2.862 1.00 32.32 O ATOM 306 CB THR A 22 -2.909 -16.873 -2.399 1.00 53.13 C ATOM 307 OG1 THR A 22 -2.430 -16.716 -1.059 1.00 13.40 O ATOM 308 CG2 THR A 22 -1.865 -17.599 -3.235 1.00 1.35 C ATOM 0 H THR A 22 -1.935 -14.386 -1.795 1.00 23.33 H new ATOM 0 HA THR A 22 -3.342 -15.600 -4.087 1.00 42.43 H new ATOM 0 HB THR A 22 -3.822 -17.468 -2.390 1.00 53.13 H new ATOM 0 HG1 THR A 22 -2.226 -17.596 -0.679 1.00 13.40 H new ATOM 0 HG21 THR A 22 -1.650 -18.569 -2.786 1.00 1.35 H new ATOM 0 HG22 THR A 22 -2.245 -17.743 -4.246 1.00 1.35 H new ATOM 0 HG23 THR A 22 -0.951 -17.006 -3.272 1.00 1.35 H new ATOM 316 N ASP A 23 -4.446 -14.125 -1.416 1.00 12.45 N ATOM 317 CA ASP A 23 -5.626 -13.564 -0.766 1.00 70.42 C ATOM 318 C ASP A 23 -6.282 -12.507 -1.649 1.00 64.10 C ATOM 319 O ASP A 23 -7.462 -12.198 -1.490 1.00 53.22 O ATOM 320 CB ASP A 23 -5.250 -12.956 0.585 1.00 22.22 C ATOM 321 CG ASP A 23 -4.715 -13.990 1.557 1.00 74.51 C ATOM 322 OD1 ASP A 23 -4.885 -15.198 1.290 1.00 70.21 O ATOM 323 OD2 ASP A 23 -4.129 -13.593 2.586 1.00 54.51 O ATOM 0 H ASP A 23 -3.559 -13.796 -1.035 1.00 12.45 H new ATOM 0 HA ASP A 23 -6.340 -14.372 -0.606 1.00 70.42 H new ATOM 0 HB2 ASP A 23 -4.499 -12.180 0.435 1.00 22.22 H new ATOM 0 HB3 ASP A 23 -6.125 -12.473 1.019 1.00 22.22 H new ATOM 328 N ARG A 24 -5.507 -11.957 -2.578 1.00 53.40 N ATOM 329 CA ARG A 24 -6.013 -10.932 -3.485 1.00 22.14 C ATOM 330 C ARG A 24 -6.596 -11.561 -4.746 1.00 70.52 C ATOM 331 O ARG A 24 -6.530 -12.776 -4.934 1.00 3.31 O ATOM 332 CB ARG A 24 -4.896 -9.956 -3.858 1.00 1.10 C ATOM 333 CG ARG A 24 -4.177 -9.364 -2.657 1.00 65.51 C ATOM 334 CD ARG A 24 -5.022 -8.307 -1.965 1.00 52.42 C ATOM 335 NE ARG A 24 -4.367 -7.001 -1.959 1.00 34.52 N ATOM 336 CZ ARG A 24 -4.679 -6.027 -1.111 1.00 72.41 C ATOM 337 NH1 ARG A 24 -5.631 -6.210 -0.206 1.00 31.30 N ATOM 338 NH2 ARG A 24 -4.038 -4.866 -1.166 1.00 71.44 N ATOM 0 H ARG A 24 -4.528 -12.203 -2.723 1.00 53.40 H new ATOM 0 HA ARG A 24 -6.806 -10.388 -2.972 1.00 22.14 H new ATOM 0 HB2 ARG A 24 -4.170 -10.471 -4.487 1.00 1.10 H new ATOM 0 HB3 ARG A 24 -5.317 -9.146 -4.454 1.00 1.10 H new ATOM 0 HG2 ARG A 24 -3.934 -10.157 -1.950 1.00 65.51 H new ATOM 0 HG3 ARG A 24 -3.233 -8.923 -2.978 1.00 65.51 H new ATOM 0 HD2 ARG A 24 -5.986 -8.227 -2.468 1.00 52.42 H new ATOM 0 HD3 ARG A 24 -5.222 -8.617 -0.939 1.00 52.42 H new ATOM 0 HE ARG A 24 -3.630 -6.828 -2.643 1.00 34.52 H new ATOM 0 HH11 ARG A 24 -6.126 -7.101 -0.160 1.00 31.30 H new ATOM 0 HH12 ARG A 24 -5.868 -5.460 0.444 1.00 31.30 H new ATOM 0 HH21 ARG A 24 -3.305 -4.721 -1.860 1.00 71.44 H new ATOM 0 HH22 ARG A 24 -4.279 -4.119 -0.514 1.00 71.44 H new ATOM 352 N GLY A 25 -7.167 -10.726 -5.609 1.00 33.04 N ATOM 353 CA GLY A 25 -7.754 -11.219 -6.840 1.00 62.35 C ATOM 354 C GLY A 25 -7.098 -10.629 -8.073 1.00 11.43 C ATOM 355 O GLY A 25 -7.736 -9.902 -8.836 1.00 33.11 O ATOM 0 H GLY A 25 -7.233 -9.717 -5.477 1.00 33.04 H new ATOM 0 HA2 GLY A 25 -7.667 -12.305 -6.871 1.00 62.35 H new ATOM 0 HA3 GLY A 25 -8.818 -10.984 -6.851 1.00 62.35 H new ATOM 359 N TYR A 26 -5.821 -10.937 -8.266 1.00 54.24 N ATOM 360 CA TYR A 26 -5.077 -10.428 -9.412 1.00 43.34 C ATOM 361 C TYR A 26 -5.023 -11.464 -10.531 1.00 54.33 C ATOM 362 O TYR A 26 -5.233 -12.655 -10.301 1.00 42.44 O ATOM 363 CB TYR A 26 -3.658 -10.039 -8.993 1.00 41.52 C ATOM 364 CG TYR A 26 -3.614 -9.046 -7.853 1.00 31.30 C ATOM 365 CD1 TYR A 26 -4.348 -7.868 -7.903 1.00 40.42 C ATOM 366 CD2 TYR A 26 -2.838 -9.287 -6.726 1.00 52.15 C ATOM 367 CE1 TYR A 26 -4.311 -6.958 -6.865 1.00 1.42 C ATOM 368 CE2 TYR A 26 -2.796 -8.384 -5.682 1.00 51.21 C ATOM 369 CZ TYR A 26 -3.533 -7.221 -5.756 1.00 60.23 C ATOM 370 OH TYR A 26 -3.492 -6.318 -4.718 1.00 21.21 O ATOM 0 H TYR A 26 -5.279 -11.537 -7.644 1.00 54.24 H new ATOM 0 HA TYR A 26 -5.594 -9.544 -9.785 1.00 43.34 H new ATOM 0 HB2 TYR A 26 -3.115 -10.938 -8.702 1.00 41.52 H new ATOM 0 HB3 TYR A 26 -3.137 -9.616 -9.852 1.00 41.52 H new ATOM 0 HD1 TYR A 26 -4.959 -7.660 -8.769 1.00 40.42 H new ATOM 0 HD2 TYR A 26 -2.258 -10.196 -6.665 1.00 52.15 H new ATOM 0 HE1 TYR A 26 -4.887 -6.046 -6.921 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -2.189 -8.588 -4.812 1.00 51.21 H new ATOM 0 HH TYR A 26 -4.267 -5.721 -4.773 1.00 21.21 H new ATOM 380 N THR A 27 -4.739 -11.001 -11.745 1.00 4.52 N ATOM 381 CA THR A 27 -4.658 -11.885 -12.900 1.00 44.41 C ATOM 382 C THR A 27 -3.334 -11.708 -13.636 1.00 1.34 C ATOM 383 O THR A 27 -2.742 -12.676 -14.110 1.00 44.40 O ATOM 384 CB THR A 27 -5.816 -11.631 -13.884 1.00 63.41 C ATOM 385 OG1 THR A 27 -5.769 -10.281 -14.359 1.00 33.24 O ATOM 386 CG2 THR A 27 -7.158 -11.894 -13.218 1.00 71.44 C ATOM 0 H THR A 27 -4.561 -10.018 -11.953 1.00 4.52 H new ATOM 0 HA THR A 27 -4.728 -12.905 -12.523 1.00 44.41 H new ATOM 0 HB THR A 27 -5.705 -12.315 -14.726 1.00 63.41 H new ATOM 0 HG1 THR A 27 -6.507 -10.129 -14.985 1.00 33.24 H new ATOM 0 HG21 THR A 27 -7.961 -11.708 -13.931 1.00 71.44 H new ATOM 0 HG22 THR A 27 -7.202 -12.931 -12.884 1.00 71.44 H new ATOM 0 HG23 THR A 27 -7.274 -11.232 -12.360 1.00 71.44 H new ATOM 394 N GLY A 28 -2.873 -10.463 -13.725 1.00 62.13 N ATOM 395 CA GLY A 28 -1.621 -10.182 -14.403 1.00 74.32 C ATOM 396 C GLY A 28 -0.663 -9.382 -13.544 1.00 61.14 C ATOM 397 O GLY A 28 -1.086 -8.593 -12.699 1.00 73.24 O ATOM 0 H GLY A 28 -3.345 -9.645 -13.340 1.00 62.13 H new ATOM 0 HA2 GLY A 28 -1.148 -11.121 -14.691 1.00 74.32 H new ATOM 0 HA3 GLY A 28 -1.825 -9.633 -15.322 1.00 74.32 H new ATOM 401 N SER A 29 0.633 -9.586 -13.758 1.00 73.33 N ATOM 402 CA SER A 29 1.655 -8.882 -12.992 1.00 75.12 C ATOM 403 C SER A 29 2.759 -8.363 -13.909 1.00 31.03 C ATOM 404 O SER A 29 3.236 -9.077 -14.791 1.00 3.13 O ATOM 405 CB SER A 29 2.251 -9.804 -11.928 1.00 33.13 C ATOM 406 OG SER A 29 3.313 -10.577 -12.459 1.00 33.42 O ATOM 0 H SER A 29 1.000 -10.233 -14.456 1.00 73.33 H new ATOM 0 HA SER A 29 1.184 -8.031 -12.501 1.00 75.12 H new ATOM 0 HB2 SER A 29 2.614 -9.210 -11.089 1.00 33.13 H new ATOM 0 HB3 SER A 29 1.476 -10.464 -11.539 1.00 33.13 H new ATOM 0 HG SER A 29 3.678 -11.157 -11.758 1.00 33.42 H new ATOM 412 N CYS A 30 3.161 -7.115 -13.693 1.00 15.15 N ATOM 413 CA CYS A 30 4.209 -6.499 -14.497 1.00 54.33 C ATOM 414 C CYS A 30 5.431 -6.175 -13.643 1.00 71.02 C ATOM 415 O CYS A 30 5.331 -5.471 -12.639 1.00 24.33 O ATOM 416 CB CYS A 30 3.685 -5.224 -15.162 1.00 43.24 C ATOM 417 SG CYS A 30 2.079 -5.425 -15.997 1.00 72.12 S ATOM 0 H CYS A 30 2.776 -6.510 -12.967 1.00 15.15 H new ATOM 0 HA CYS A 30 4.506 -7.209 -15.269 1.00 54.33 H new ATOM 0 HB2 CYS A 30 3.594 -4.444 -14.406 1.00 43.24 H new ATOM 0 HB3 CYS A 30 4.420 -4.878 -15.889 1.00 43.24 H new ATOM 422 N ARG A 31 6.584 -6.695 -14.051 1.00 3.13 N ATOM 423 CA ARG A 31 7.826 -6.463 -13.323 1.00 71.45 C ATOM 424 C ARG A 31 8.059 -4.971 -13.107 1.00 1.40 C ATOM 425 O ARG A 31 8.017 -4.181 -14.052 1.00 21.55 O ATOM 426 CB ARG A 31 9.008 -7.069 -14.084 1.00 10.12 C ATOM 427 CG ARG A 31 9.328 -8.497 -13.673 1.00 12.44 C ATOM 428 CD ARG A 31 10.804 -8.812 -13.860 1.00 74.41 C ATOM 429 NE ARG A 31 11.193 -10.042 -13.172 1.00 52.52 N ATOM 430 CZ ARG A 31 12.452 -10.436 -13.029 1.00 22.12 C ATOM 431 NH1 ARG A 31 13.441 -9.702 -13.522 1.00 33.42 N ATOM 432 NH2 ARG A 31 12.726 -11.566 -12.390 1.00 63.53 N ATOM 0 H ARG A 31 6.684 -7.279 -14.881 1.00 3.13 H new ATOM 0 HA ARG A 31 7.743 -6.945 -12.349 1.00 71.45 H new ATOM 0 HB2 ARG A 31 8.792 -7.047 -15.152 1.00 10.12 H new ATOM 0 HB3 ARG A 31 9.889 -6.448 -13.924 1.00 10.12 H new ATOM 0 HG2 ARG A 31 9.052 -8.647 -12.629 1.00 12.44 H new ATOM 0 HG3 ARG A 31 8.729 -9.190 -14.264 1.00 12.44 H new ATOM 0 HD2 ARG A 31 11.022 -8.907 -14.924 1.00 74.41 H new ATOM 0 HD3 ARG A 31 11.402 -7.982 -13.485 1.00 74.41 H new ATOM 0 HE ARG A 31 10.457 -10.629 -12.781 1.00 52.52 H new ATOM 0 HH11 ARG A 31 13.235 -8.832 -14.013 1.00 33.42 H new ATOM 0 HH12 ARG A 31 14.408 -10.008 -13.410 1.00 33.42 H new ATOM 0 HH21 ARG A 31 11.969 -12.133 -12.008 1.00 63.53 H new ATOM 0 HH22 ARG A 31 13.694 -11.868 -12.281 1.00 63.53 H new ATOM 446 N TYR A 32 8.303 -4.591 -11.857 1.00 52.14 N ATOM 447 CA TYR A 32 8.538 -3.193 -11.516 1.00 0.23 C ATOM 448 C TYR A 32 10.030 -2.912 -11.369 1.00 64.02 C ATOM 449 O TYR A 32 10.852 -3.830 -11.387 1.00 51.34 O ATOM 450 CB TYR A 32 7.811 -2.834 -10.219 1.00 53.43 C ATOM 451 CG TYR A 32 7.408 -1.378 -10.135 1.00 21.14 C ATOM 452 CD1 TYR A 32 6.375 -0.876 -10.917 1.00 23.31 C ATOM 453 CD2 TYR A 32 8.060 -0.506 -9.271 1.00 75.44 C ATOM 454 CE1 TYR A 32 6.005 0.452 -10.844 1.00 0.21 C ATOM 455 CE2 TYR A 32 7.694 0.824 -9.190 1.00 42.23 C ATOM 456 CZ TYR A 32 6.667 1.299 -9.979 1.00 24.04 C ATOM 457 OH TYR A 32 6.300 2.622 -9.902 1.00 1.54 O ATOM 0 H TYR A 32 8.343 -5.231 -11.064 1.00 52.14 H new ATOM 0 HA TYR A 32 8.148 -2.577 -12.326 1.00 0.23 H new ATOM 0 HB2 TYR A 32 6.920 -3.455 -10.128 1.00 53.43 H new ATOM 0 HB3 TYR A 32 8.455 -3.074 -9.373 1.00 53.43 H new ATOM 0 HD1 TYR A 32 5.853 -1.536 -11.594 1.00 23.31 H new ATOM 0 HD2 TYR A 32 8.866 -0.874 -8.653 1.00 75.44 H new ATOM 0 HE1 TYR A 32 5.201 0.826 -11.461 1.00 0.21 H new ATOM 0 HE2 TYR A 32 8.209 1.488 -8.512 1.00 42.23 H new ATOM 0 HH TYR A 32 6.864 3.080 -9.245 1.00 1.54 H new ATOM 467 N PHE A 33 10.375 -1.637 -11.223 1.00 60.21 N ATOM 468 CA PHE A 33 11.768 -1.234 -11.073 1.00 42.40 C ATOM 469 C PHE A 33 12.423 -1.963 -9.904 1.00 32.32 C ATOM 470 O PHE A 33 13.482 -2.574 -10.053 1.00 40.22 O ATOM 471 CB PHE A 33 11.863 0.279 -10.864 1.00 23.03 C ATOM 472 CG PHE A 33 13.162 0.869 -11.333 1.00 50.31 C ATOM 473 CD1 PHE A 33 13.332 1.237 -12.658 1.00 1.14 C ATOM 474 CD2 PHE A 33 14.212 1.056 -10.449 1.00 65.30 C ATOM 475 CE1 PHE A 33 14.527 1.779 -13.092 1.00 12.30 C ATOM 476 CE2 PHE A 33 15.410 1.598 -10.877 1.00 61.14 C ATOM 477 CZ PHE A 33 15.566 1.962 -12.201 1.00 23.31 C ATOM 0 H PHE A 33 9.709 -0.865 -11.205 1.00 60.21 H new ATOM 0 HA PHE A 33 12.298 -1.502 -11.987 1.00 42.40 H new ATOM 0 HB2 PHE A 33 11.042 0.763 -11.393 1.00 23.03 H new ATOM 0 HB3 PHE A 33 11.734 0.500 -9.804 1.00 23.03 H new ATOM 0 HD1 PHE A 33 12.522 1.099 -13.359 1.00 1.14 H new ATOM 0 HD2 PHE A 33 14.094 0.775 -9.413 1.00 65.30 H new ATOM 0 HE1 PHE A 33 14.648 2.059 -14.128 1.00 12.30 H new ATOM 0 HE2 PHE A 33 16.222 1.737 -10.178 1.00 61.14 H new ATOM 0 HZ PHE A 33 16.499 2.389 -12.538 1.00 23.31 H new ATOM 487 N LEU A 34 11.786 -1.894 -8.741 1.00 21.13 N ATOM 488 CA LEU A 34 12.306 -2.547 -7.544 1.00 34.02 C ATOM 489 C LEU A 34 11.497 -3.798 -7.212 1.00 3.25 C ATOM 490 O LEU A 34 12.060 -4.850 -6.910 1.00 34.32 O ATOM 491 CB LEU A 34 12.279 -1.580 -6.359 1.00 4.23 C ATOM 492 CG LEU A 34 13.365 -0.502 -6.348 1.00 54.02 C ATOM 493 CD1 LEU A 34 12.819 0.798 -5.780 1.00 53.24 C ATOM 494 CD2 LEU A 34 14.572 -0.969 -5.550 1.00 23.53 C ATOM 0 H LEU A 34 10.909 -1.393 -8.601 1.00 21.13 H new ATOM 0 HA LEU A 34 13.336 -2.843 -7.740 1.00 34.02 H new ATOM 0 HB2 LEU A 34 11.306 -1.088 -6.339 1.00 4.23 H new ATOM 0 HB3 LEU A 34 12.362 -2.160 -5.440 1.00 4.23 H new ATOM 0 HG LEU A 34 13.682 -0.322 -7.375 1.00 54.02 H new ATOM 0 HD11 LEU A 34 13.605 1.553 -5.780 1.00 53.24 H new ATOM 0 HD12 LEU A 34 11.986 1.141 -6.393 1.00 53.24 H new ATOM 0 HD13 LEU A 34 12.474 0.633 -4.759 1.00 53.24 H new ATOM 0 HD21 LEU A 34 15.334 -0.190 -5.553 1.00 23.53 H new ATOM 0 HD22 LEU A 34 14.271 -1.178 -4.523 1.00 23.53 H new ATOM 0 HD23 LEU A 34 14.978 -1.875 -6.001 1.00 23.53 H new ATOM 506 N GLY A 35 10.175 -3.675 -7.272 1.00 22.15 N ATOM 507 CA GLY A 35 9.312 -4.804 -6.977 1.00 13.04 C ATOM 508 C GLY A 35 8.498 -5.241 -8.179 1.00 10.41 C ATOM 509 O GLY A 35 9.036 -5.414 -9.274 1.00 12.22 O ATOM 0 H GLY A 35 9.686 -2.815 -7.519 1.00 22.15 H new ATOM 0 HA2 GLY A 35 9.919 -5.640 -6.630 1.00 13.04 H new ATOM 0 HA3 GLY A 35 8.638 -4.539 -6.162 1.00 13.04 H new ATOM 513 N THR A 36 7.197 -5.423 -7.977 1.00 60.43 N ATOM 514 CA THR A 36 6.308 -5.846 -9.052 1.00 2.13 C ATOM 515 C THR A 36 4.954 -5.152 -8.951 1.00 31.02 C ATOM 516 O THR A 36 4.589 -4.633 -7.896 1.00 54.43 O ATOM 517 CB THR A 36 6.093 -7.371 -9.036 1.00 73.31 C ATOM 518 OG1 THR A 36 7.295 -8.031 -8.623 1.00 63.52 O ATOM 519 CG2 THR A 36 5.678 -7.874 -10.411 1.00 4.53 C ATOM 0 H THR A 36 6.735 -5.284 -7.078 1.00 60.43 H new ATOM 0 HA THR A 36 6.789 -5.564 -9.989 1.00 2.13 H new ATOM 0 HB THR A 36 5.295 -7.596 -8.329 1.00 73.31 H new ATOM 0 HG1 THR A 36 7.845 -8.231 -9.409 1.00 63.52 H new ATOM 0 HG21 THR A 36 5.532 -8.954 -10.375 1.00 4.53 H new ATOM 0 HG22 THR A 36 4.747 -7.392 -10.709 1.00 4.53 H new ATOM 0 HG23 THR A 36 6.457 -7.637 -11.135 1.00 4.53 H new ATOM 527 N CYS A 37 4.213 -5.147 -10.054 1.00 23.32 N ATOM 528 CA CYS A 37 2.899 -4.518 -10.091 1.00 3.43 C ATOM 529 C CYS A 37 1.815 -5.540 -10.420 1.00 65.03 C ATOM 530 O CYS A 37 1.721 -6.018 -11.552 1.00 32.35 O ATOM 531 CB CYS A 37 2.881 -3.388 -11.122 1.00 12.41 C ATOM 532 SG CYS A 37 1.351 -2.398 -11.112 1.00 21.12 S ATOM 0 H CYS A 37 4.501 -5.572 -10.935 1.00 23.32 H new ATOM 0 HA CYS A 37 2.694 -4.104 -9.104 1.00 3.43 H new ATOM 0 HB2 CYS A 37 3.729 -2.729 -10.938 1.00 12.41 H new ATOM 0 HB3 CYS A 37 3.019 -3.815 -12.116 1.00 12.41 H new ATOM 537 N CYS A 38 0.999 -5.871 -9.426 1.00 13.52 N ATOM 538 CA CYS A 38 -0.078 -6.836 -9.607 1.00 54.34 C ATOM 539 C CYS A 38 -1.383 -6.132 -9.968 1.00 51.55 C ATOM 540 O CYS A 38 -1.778 -5.160 -9.323 1.00 4.02 O ATOM 541 CB CYS A 38 -0.269 -7.666 -8.337 1.00 43.41 C ATOM 542 SG CYS A 38 1.091 -8.831 -8.000 1.00 52.31 S ATOM 0 H CYS A 38 1.063 -5.484 -8.484 1.00 13.52 H new ATOM 0 HA CYS A 38 0.197 -7.499 -10.427 1.00 54.34 H new ATOM 0 HB2 CYS A 38 -0.375 -6.992 -7.487 1.00 43.41 H new ATOM 0 HB3 CYS A 38 -1.201 -8.225 -8.418 1.00 43.41 H new ATOM 547 N THR A 39 -2.051 -6.630 -11.005 1.00 41.44 N ATOM 548 CA THR A 39 -3.310 -6.050 -11.453 1.00 53.42 C ATOM 549 C THR A 39 -4.412 -7.102 -11.506 1.00 15.53 C ATOM 550 O THR A 39 -4.154 -8.303 -11.584 1.00 73.21 O ATOM 551 CB THR A 39 -3.168 -5.402 -12.843 1.00 45.12 C ATOM 552 OG1 THR A 39 -2.236 -6.145 -13.637 1.00 12.14 O ATOM 553 CG2 THR A 39 -2.701 -3.959 -12.722 1.00 51.13 C ATOM 0 H THR A 39 -1.740 -7.434 -11.550 1.00 41.44 H new ATOM 0 HA THR A 39 -3.579 -5.282 -10.728 1.00 53.42 H new ATOM 0 HB THR A 39 -4.145 -5.412 -13.326 1.00 45.12 H new ATOM 0 HG1 THR A 39 -2.153 -5.728 -14.520 1.00 12.14 H new ATOM 0 HG21 THR A 39 -2.608 -3.522 -13.716 1.00 51.13 H new ATOM 0 HG22 THR A 39 -3.427 -3.389 -12.142 1.00 51.13 H new ATOM 0 HG23 THR A 39 -1.733 -3.931 -12.221 1.00 51.13 H new ATOM 561 N PRO A 40 -5.672 -6.643 -11.464 1.00 53.53 N ATOM 562 CA PRO A 40 -5.992 -5.215 -11.370 1.00 42.14 C ATOM 563 C PRO A 40 -5.629 -4.628 -10.012 1.00 4.30 C ATOM 564 O PRO A 40 -5.187 -5.343 -9.113 1.00 64.31 O ATOM 565 CB PRO A 40 -7.508 -5.177 -11.581 1.00 44.25 C ATOM 566 CG PRO A 40 -7.984 -6.522 -11.154 1.00 1.24 C ATOM 567 CD PRO A 40 -6.881 -7.483 -11.503 1.00 42.43 C ATOM 0 HA PRO A 40 -5.432 -4.623 -12.094 1.00 42.14 H new ATOM 0 HB2 PRO A 40 -7.970 -4.387 -10.989 1.00 44.25 H new ATOM 0 HB3 PRO A 40 -7.758 -4.981 -12.624 1.00 44.25 H new ATOM 0 HG2 PRO A 40 -8.193 -6.540 -10.084 1.00 1.24 H new ATOM 0 HG3 PRO A 40 -8.909 -6.788 -11.664 1.00 1.24 H new ATOM 0 HD2 PRO A 40 -6.823 -8.304 -10.789 1.00 42.43 H new ATOM 0 HD3 PRO A 40 -7.031 -7.926 -12.487 1.00 42.43 H new ATOM 575 N ALA A 41 -5.818 -3.320 -9.868 1.00 0.23 N ATOM 576 CA ALA A 41 -5.513 -2.637 -8.617 1.00 2.14 C ATOM 577 C ALA A 41 -6.615 -2.858 -7.587 1.00 2.24 C ATOM 578 O ALA A 41 -7.673 -2.231 -7.650 1.00 42.32 O ATOM 579 CB ALA A 41 -5.310 -1.149 -8.864 1.00 60.01 C ATOM 0 H ALA A 41 -6.181 -2.712 -10.603 1.00 0.23 H new ATOM 0 HA ALA A 41 -4.590 -3.058 -8.218 1.00 2.14 H new ATOM 0 HB1 ALA A 41 -5.083 -0.651 -7.921 1.00 60.01 H new ATOM 0 HB2 ALA A 41 -4.483 -1.005 -9.559 1.00 60.01 H new ATOM 0 HB3 ALA A 41 -6.219 -0.723 -9.289 1.00 60.01 H new ATOM 585 N ASP A 42 -6.362 -3.754 -6.640 1.00 4.44 N ATOM 586 CA ASP A 42 -7.332 -4.058 -5.594 1.00 75.33 C ATOM 587 C ASP A 42 -6.632 -4.476 -4.306 1.00 5.34 C ATOM 588 O ASP A 42 -5.403 -4.500 -4.236 1.00 24.51 O ATOM 589 CB ASP A 42 -8.281 -5.166 -6.057 1.00 10.35 C ATOM 590 CG ASP A 42 -7.697 -6.549 -5.852 1.00 60.42 C ATOM 591 OD1 ASP A 42 -7.734 -7.046 -4.706 1.00 63.33 O ATOM 592 OD2 ASP A 42 -7.206 -7.137 -6.838 1.00 63.44 O ATOM 0 H ASP A 42 -5.493 -4.283 -6.575 1.00 4.44 H new ATOM 0 HA ASP A 42 -7.909 -3.155 -5.394 1.00 75.33 H new ATOM 0 HB2 ASP A 42 -9.221 -5.087 -5.511 1.00 10.35 H new ATOM 0 HB3 ASP A 42 -8.512 -5.025 -7.113 1.00 10.35 H new TER 597 ASP A 42