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 132:sc= 0.236 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.52) 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 137:sc= 0.413 USER MOD Single : A 16 TYR OH : rot 51:sc= 0.335 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0294 USER MOD Single : A 22 THR OG1 : rot -26:sc= 0.677 USER MOD Single : A 26 TYR OH : rot 150:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -94:sc= 0.281 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -100:sc= 0.0759 USER MOD Single : A 39 THR OG1 : rot 43:sc= 0.0239 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.214 -6.659 8.688 1.00 0.00 N ATOM 11 CA THR A 2 -0.688 -6.561 7.551 1.00 0.00 C ATOM 12 C THR A 2 0.090 -6.428 6.243 1.00 0.00 C ATOM 13 O THR A 2 0.003 -5.415 5.542 1.00 0.00 O ATOM 14 CB THR A 2 -1.665 -5.380 7.717 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.960 -4.203 8.129 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.741 -5.711 8.736 1.00 0.00 C ATOM 0 HA THR A 2 -1.269 -7.482 7.512 1.00 0.00 H new ATOM 0 HB THR A 2 -2.138 -5.196 6.752 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.234 -3.445 7.571 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.419 -4.864 8.837 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.300 -6.586 8.404 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.277 -5.922 9.700 1.00 0.00 H new ATOM 24 N ALA A 3 0.850 -7.471 5.923 1.00 0.00 N ATOM 25 CA ALA A 3 1.682 -7.485 4.730 1.00 0.00 C ATOM 26 C ALA A 3 0.835 -7.520 3.464 1.00 0.00 C ATOM 27 O ALA A 3 -0.231 -8.138 3.430 1.00 0.00 O ATOM 28 CB ALA A 3 2.636 -8.669 4.767 1.00 0.00 C ATOM 0 H ALA A 3 0.905 -8.323 6.481 1.00 0.00 H new ATOM 0 HA ALA A 3 2.264 -6.564 4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.253 -8.668 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.276 -8.593 5.646 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.064 -9.596 4.813 1.00 0.00 H new ATOM 34 N CYS A 4 1.316 -6.850 2.433 1.00 0.00 N ATOM 35 CA CYS A 4 0.620 -6.777 1.162 1.00 0.00 C ATOM 36 C CYS A 4 1.626 -6.574 0.039 1.00 0.00 C ATOM 37 O CYS A 4 2.679 -5.969 0.242 1.00 0.00 O ATOM 38 CB CYS A 4 -0.404 -5.640 1.196 1.00 0.00 C ATOM 39 SG CYS A 4 -1.217 -5.292 -0.398 1.00 0.00 S ATOM 0 H CYS A 4 2.200 -6.341 2.453 1.00 0.00 H new ATOM 0 HA CYS A 4 0.087 -7.710 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.170 -5.882 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.093 -4.733 1.539 1.00 0.00 H new ATOM 44 N SER A 5 1.321 -7.095 -1.135 1.00 0.00 N ATOM 45 CA SER A 5 2.245 -7.002 -2.251 1.00 0.00 C ATOM 46 C SER A 5 1.533 -6.746 -3.577 1.00 0.00 C ATOM 47 O SER A 5 0.589 -7.453 -3.944 1.00 0.00 O ATOM 48 CB SER A 5 3.096 -8.272 -2.329 1.00 0.00 C ATOM 49 OG SER A 5 2.327 -9.426 -2.033 1.00 0.00 O ATOM 0 H SER A 5 0.449 -7.583 -1.340 1.00 0.00 H new ATOM 0 HA SER A 5 2.892 -6.143 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.525 -8.364 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.929 -8.198 -1.630 1.00 0.00 H new ATOM 0 HG SER A 5 2.896 -10.222 -2.092 1.00 0.00 H new ATOM 55 N CYS A 6 2.000 -5.721 -4.279 1.00 0.00 N ATOM 56 CA CYS A 6 1.522 -5.392 -5.611 1.00 0.00 C ATOM 57 C CYS A 6 2.576 -5.793 -6.636 1.00 0.00 C ATOM 58 O CYS A 6 3.428 -4.983 -7.013 1.00 0.00 O ATOM 59 CB CYS A 6 1.241 -3.888 -5.728 1.00 0.00 C ATOM 60 SG CYS A 6 0.069 -3.239 -4.494 1.00 0.00 S ATOM 0 H CYS A 6 2.726 -5.092 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 6 0.595 -5.935 -5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.183 -3.347 -5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.851 -3.681 -6.725 1.00 0.00 H new ATOM 65 N GLY A 7 2.530 -7.049 -7.061 1.00 0.00 N ATOM 66 CA GLY A 7 3.494 -7.548 -8.019 1.00 0.00 C ATOM 67 C GLY A 7 4.907 -7.518 -7.476 1.00 0.00 C ATOM 68 O GLY A 7 5.277 -8.340 -6.635 1.00 0.00 O ATOM 0 H GLY A 7 1.838 -7.733 -6.757 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.234 -8.570 -8.295 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.443 -6.950 -8.929 1.00 0.00 H new ATOM 72 N ASN A 8 5.693 -6.559 -7.947 1.00 0.00 N ATOM 73 CA ASN A 8 7.073 -6.413 -7.495 1.00 0.00 C ATOM 74 C ASN A 8 7.131 -5.600 -6.210 1.00 0.00 C ATOM 75 O ASN A 8 8.019 -5.796 -5.381 1.00 0.00 O ATOM 76 CB ASN A 8 7.938 -5.729 -8.560 1.00 0.00 C ATOM 77 CG ASN A 8 7.988 -6.485 -9.871 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.814 -7.706 -9.915 1.00 0.00 O ATOM 79 ND2 ASN A 8 8.242 -5.766 -10.954 1.00 0.00 N ATOM 0 H ASN A 8 5.401 -5.871 -8.641 1.00 0.00 H new ATOM 0 HA ASN A 8 7.463 -7.414 -7.313 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.552 -4.726 -8.742 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.952 -5.615 -8.176 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.300 -6.220 -11.866 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.380 -4.758 -10.876 1.00 0.00 H new ATOM 86 N SER A 9 6.180 -4.694 -6.041 1.00 0.00 N ATOM 87 CA SER A 9 6.175 -3.805 -4.890 1.00 0.00 C ATOM 88 C SER A 9 5.599 -4.525 -3.676 1.00 0.00 C ATOM 89 O SER A 9 4.467 -4.990 -3.705 1.00 0.00 O ATOM 90 CB SER A 9 5.361 -2.550 -5.210 1.00 0.00 C ATOM 91 OG SER A 9 5.807 -1.950 -6.418 1.00 0.00 O ATOM 0 H SER A 9 5.402 -4.555 -6.686 1.00 0.00 H new ATOM 0 HA SER A 9 7.198 -3.508 -4.659 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.306 -2.808 -5.296 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.449 -1.836 -4.391 1.00 0.00 H new ATOM 0 HG SER A 9 5.271 -1.151 -6.603 1.00 0.00 H new ATOM 97 N LYS A 10 6.384 -4.625 -2.615 1.00 0.00 N ATOM 98 CA LYS A 10 5.971 -5.369 -1.428 1.00 0.00 C ATOM 99 C LYS A 10 6.018 -4.473 -0.197 1.00 0.00 C ATOM 100 O LYS A 10 6.990 -3.748 0.000 1.00 0.00 O ATOM 101 CB LYS A 10 6.880 -6.588 -1.234 1.00 0.00 C ATOM 102 CG LYS A 10 6.872 -7.547 -2.415 1.00 0.00 C ATOM 103 CD LYS A 10 7.896 -8.660 -2.246 1.00 0.00 C ATOM 104 CE LYS A 10 7.885 -9.604 -3.437 1.00 0.00 C ATOM 105 NZ LYS A 10 8.965 -10.626 -3.358 1.00 0.00 N ATOM 0 H LYS A 10 7.310 -4.202 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 10 4.945 -5.711 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.900 -6.246 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.568 -7.125 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.878 -7.981 -2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.082 -6.996 -3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.890 -8.228 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.683 -9.218 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.918 -10.104 -3.493 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.999 -9.028 -4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.917 -11.246 -4.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.890 -10.152 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.843 -11.194 -2.496 1.00 0.00 H new ATOM 119 N GLY A 11 4.975 -4.518 0.621 1.00 0.00 N ATOM 120 CA GLY A 11 4.923 -3.664 1.792 1.00 0.00 C ATOM 121 C GLY A 11 3.761 -3.985 2.712 1.00 0.00 C ATOM 122 O GLY A 11 3.451 -5.151 2.950 1.00 0.00 O ATOM 0 H GLY A 11 4.167 -5.128 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.856 -3.762 2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.849 -2.624 1.473 1.00 0.00 H new ATOM 126 N ILE A 12 3.104 -2.943 3.212 1.00 0.00 N ATOM 127 CA ILE A 12 2.075 -3.087 4.239 1.00 0.00 C ATOM 128 C ILE A 12 0.798 -2.356 3.820 1.00 0.00 C ATOM 129 O ILE A 12 0.863 -1.255 3.265 1.00 0.00 O ATOM 130 CB ILE A 12 2.565 -2.497 5.588 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.918 -3.099 5.998 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.532 -2.711 6.685 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.900 -4.602 6.195 1.00 0.00 C ATOM 0 H ILE A 12 3.268 -1.980 2.919 1.00 0.00 H new ATOM 0 HA ILE A 12 1.869 -4.151 4.359 1.00 0.00 H new ATOM 0 HB ILE A 12 2.699 -1.424 5.449 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.657 -2.853 5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.246 -2.627 6.924 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.901 -2.288 7.620 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.599 -2.220 6.407 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.355 -3.779 6.815 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.894 -4.943 6.483 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.188 -4.858 6.979 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.605 -5.087 5.265 1.00 0.00 H new ATOM 145 N TYR A 13 -0.363 -2.949 4.073 1.00 0.00 N ATOM 146 CA TYR A 13 -1.609 -2.273 3.743 1.00 0.00 C ATOM 147 C TYR A 13 -2.259 -1.708 5.002 1.00 0.00 C ATOM 148 O TYR A 13 -2.251 -2.335 6.064 1.00 0.00 O ATOM 149 CB TYR A 13 -2.577 -3.189 2.972 1.00 0.00 C ATOM 150 CG TYR A 13 -3.473 -4.072 3.816 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.028 -5.298 4.296 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.782 -3.688 4.106 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.859 -6.116 5.039 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.609 -4.498 4.852 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.147 -5.710 5.314 1.00 0.00 C ATOM 156 OH TYR A 13 -5.984 -6.521 6.043 1.00 0.00 O ATOM 0 H TYR A 13 -0.467 -3.872 4.494 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.369 -1.443 3.079 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.208 -2.566 2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.992 -3.827 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.018 -5.617 4.085 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.152 -2.742 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.501 -7.068 5.402 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.618 -4.183 5.074 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.469 -5.982 6.703 1.00 0.00 H new ATOM 166 N TRP A 14 -2.792 -0.506 4.870 1.00 0.00 N ATOM 167 CA TRP A 14 -3.407 0.210 5.971 1.00 0.00 C ATOM 168 C TRP A 14 -4.919 0.171 5.813 1.00 0.00 C ATOM 169 O TRP A 14 -5.427 0.149 4.690 1.00 0.00 O ATOM 170 CB TRP A 14 -2.912 1.663 5.983 1.00 0.00 C ATOM 171 CG TRP A 14 -1.427 1.804 6.191 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.430 1.228 5.455 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.775 2.594 7.193 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.798 1.591 5.952 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.614 2.434 7.015 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.230 3.415 8.227 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.546 3.064 7.835 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.303 4.043 9.036 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.071 3.864 8.835 1.00 0.00 C ATOM 0 H TRP A 14 -2.810 0.004 3.987 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.134 -0.261 6.915 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.182 2.136 5.039 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.432 2.206 6.772 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.585 0.580 4.605 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.700 1.283 5.588 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.288 3.556 8.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.607 2.925 7.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.644 4.683 9.837 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.770 4.369 9.485 1.00 0.00 H new ATOM 190 N PHE A 15 -5.638 0.168 6.921 1.00 0.00 N ATOM 191 CA PHE A 15 -7.086 0.036 6.878 1.00 0.00 C ATOM 192 C PHE A 15 -7.756 1.358 6.528 1.00 0.00 C ATOM 193 O PHE A 15 -7.974 2.205 7.395 1.00 0.00 O ATOM 194 CB PHE A 15 -7.623 -0.500 8.204 1.00 0.00 C ATOM 195 CG PHE A 15 -7.206 -1.916 8.486 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.837 -2.972 7.848 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.189 -2.192 9.384 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.461 -4.278 8.101 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.808 -3.495 9.641 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.444 -4.540 8.998 1.00 0.00 C ATOM 0 H PHE A 15 -5.246 0.255 7.859 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.326 -0.680 6.092 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.276 0.142 9.014 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.712 -0.444 8.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.632 -2.772 7.145 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.688 -1.380 9.889 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.962 -5.092 7.598 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.013 -3.697 10.344 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.146 -5.559 9.196 1.00 0.00 H new ATOM 210 N TYR A 16 -8.055 1.509 5.238 1.00 0.00 N ATOM 211 CA TYR A 16 -8.774 2.663 4.698 1.00 0.00 C ATOM 212 C TYR A 16 -8.102 3.978 5.077 1.00 0.00 C ATOM 213 O TYR A 16 -8.578 4.707 5.972 1.00 0.00 O ATOM 214 CB TYR A 16 -10.234 2.642 5.155 1.00 0.00 C ATOM 215 CG TYR A 16 -10.962 1.379 4.748 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.253 1.119 3.413 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.342 0.438 5.697 1.00 0.00 C ATOM 218 CE1 TYR A 16 -11.905 -0.041 3.038 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.991 -0.725 5.329 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.270 -0.959 3.998 1.00 0.00 C ATOM 221 OH TYR A 16 -12.917 -2.118 3.629 1.00 0.00 O ATOM 0 H TYR A 16 -7.801 0.823 4.528 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.748 2.592 3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.271 2.743 6.240 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.753 3.505 4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.965 1.835 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.126 0.619 6.740 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.127 -0.227 1.997 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.278 -1.447 6.079 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.417 -2.557 2.910 1.00 0.00 H new ATOM 231 N ARG A 17 -6.993 4.277 4.384 1.00 0.00 N ATOM 232 CA ARG A 17 -6.251 5.501 4.628 1.00 0.00 C ATOM 233 C ARG A 17 -6.274 6.395 3.396 1.00 0.00 C ATOM 234 O ARG A 17 -5.724 6.044 2.353 1.00 0.00 O ATOM 235 CB ARG A 17 -4.811 5.185 5.035 1.00 0.00 C ATOM 236 CG ARG A 17 -4.692 4.673 6.460 1.00 0.00 C ATOM 237 CD ARG A 17 -5.102 5.745 7.454 1.00 0.00 C ATOM 238 NE ARG A 17 -5.217 5.235 8.818 1.00 0.00 N ATOM 239 CZ ARG A 17 -5.269 6.019 9.895 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.101 7.329 9.769 1.00 0.00 N ATOM 241 NH2 ARG A 17 -5.475 5.496 11.096 1.00 0.00 N ATOM 0 H ARG A 17 -6.599 3.683 3.654 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.730 6.035 5.449 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.402 4.440 4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.204 6.084 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.321 3.792 6.588 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.665 4.363 6.655 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.371 6.553 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.057 6.172 7.148 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.260 4.225 8.954 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.932 7.735 8.849 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.141 7.930 10.592 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.595 4.488 11.200 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.514 6.101 11.916 1.00 0.00 H new ATOM 255 N PRO A 18 -6.910 7.568 3.509 1.00 0.00 N ATOM 256 CA PRO A 18 -7.016 8.528 2.408 1.00 0.00 C ATOM 257 C PRO A 18 -5.713 9.293 2.181 1.00 0.00 C ATOM 258 O PRO A 18 -5.681 10.298 1.435 1.00 0.00 O ATOM 259 CB PRO A 18 -8.118 9.476 2.881 1.00 0.00 C ATOM 260 CG PRO A 18 -8.029 9.443 4.366 1.00 0.00 C ATOM 261 CD PRO A 18 -7.592 8.050 4.728 1.00 0.00 C ATOM 0 HA PRO A 18 -7.229 8.042 1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.965 10.485 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.098 9.148 2.535 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.315 10.182 4.730 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.992 9.679 4.819 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.922 8.051 5.588 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.442 7.419 4.987 1.00 0.00 H new ATOM 269 N SER A 19 -4.650 8.820 2.849 1.00 0.00 N ATOM 270 CA SER A 19 -3.324 9.385 2.704 1.00 0.00 C ATOM 271 C SER A 19 -2.277 8.333 3.033 1.00 0.00 C ATOM 272 O SER A 19 -2.149 7.908 4.182 1.00 0.00 O ATOM 273 CB SER A 19 -3.156 10.599 3.620 1.00 0.00 C ATOM 274 OG SER A 19 -4.078 11.624 3.283 1.00 0.00 O ATOM 0 H SER A 19 -4.698 8.037 3.500 1.00 0.00 H new ATOM 0 HA SER A 19 -3.192 9.710 1.672 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.304 10.299 4.657 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.138 10.981 3.541 1.00 0.00 H new ATOM 0 HG SER A 19 -3.952 12.388 3.884 1.00 0.00 H new ATOM 280 N CYS A 20 -1.559 7.890 2.019 1.00 0.00 N ATOM 281 CA CYS A 20 -0.484 6.936 2.222 1.00 0.00 C ATOM 282 C CYS A 20 0.803 7.677 2.562 1.00 0.00 C ATOM 283 O CYS A 20 1.244 8.542 1.803 1.00 0.00 O ATOM 284 CB CYS A 20 -0.288 6.063 0.977 1.00 0.00 C ATOM 285 SG CYS A 20 1.067 4.848 1.119 1.00 0.00 S ATOM 0 H CYS A 20 -1.699 8.174 1.049 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.748 6.282 3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.217 5.532 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.093 6.709 0.121 1.00 0.00 H new ATOM 290 N PRO A 21 1.402 7.371 3.727 1.00 0.00 N ATOM 291 CA PRO A 21 2.659 7.993 4.164 1.00 0.00 C ATOM 292 C PRO A 21 3.844 7.560 3.300 1.00 0.00 C ATOM 293 O PRO A 21 4.709 6.804 3.740 1.00 0.00 O ATOM 294 CB PRO A 21 2.825 7.496 5.603 1.00 0.00 C ATOM 295 CG PRO A 21 2.021 6.242 5.684 1.00 0.00 C ATOM 296 CD PRO A 21 0.887 6.401 4.712 1.00 0.00 C ATOM 0 HA PRO A 21 2.630 9.080 4.083 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.873 7.306 5.835 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.469 8.238 6.318 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.630 5.374 5.432 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.646 6.086 6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.627 5.453 4.242 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.013 6.770 5.204 1.00 0.00 H new ATOM 304 N THR A 22 3.902 8.095 2.088 1.00 0.00 N ATOM 305 CA THR A 22 4.865 7.652 1.088 1.00 0.00 C ATOM 306 C THR A 22 6.258 8.216 1.364 1.00 0.00 C ATOM 307 O THR A 22 7.197 7.983 0.603 1.00 0.00 O ATOM 308 CB THR A 22 4.400 8.058 -0.331 1.00 0.00 C ATOM 309 OG1 THR A 22 5.313 7.574 -1.327 1.00 0.00 O ATOM 310 CG2 THR A 22 4.266 9.570 -0.452 1.00 0.00 C ATOM 0 H THR A 22 3.287 8.844 1.771 1.00 0.00 H new ATOM 0 HA THR A 22 4.923 6.565 1.146 1.00 0.00 H new ATOM 0 HB THR A 22 3.423 7.605 -0.496 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.203 7.466 -0.930 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.938 9.827 -1.459 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.534 9.929 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.230 10.038 -0.254 1.00 0.00 H new ATOM 318 N ASP A 23 6.391 8.934 2.470 1.00 0.00 N ATOM 319 CA ASP A 23 7.687 9.441 2.909 1.00 0.00 C ATOM 320 C ASP A 23 8.464 8.330 3.601 1.00 0.00 C ATOM 321 O ASP A 23 9.622 8.498 3.975 1.00 0.00 O ATOM 322 CB ASP A 23 7.503 10.602 3.887 1.00 0.00 C ATOM 323 CG ASP A 23 6.512 11.636 3.399 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.293 11.427 3.592 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.943 12.663 2.840 1.00 0.00 O ATOM 0 H ASP A 23 5.614 9.180 3.084 1.00 0.00 H new ATOM 0 HA ASP A 23 8.236 9.791 2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.168 10.211 4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.467 11.082 4.057 1.00 0.00 H new ATOM 330 N ARG A 24 7.802 7.192 3.765 1.00 0.00 N ATOM 331 CA ARG A 24 8.359 6.065 4.495 1.00 0.00 C ATOM 332 C ARG A 24 8.752 4.936 3.548 1.00 0.00 C ATOM 333 O ARG A 24 8.538 3.760 3.840 1.00 0.00 O ATOM 334 CB ARG A 24 7.346 5.572 5.530 1.00 0.00 C ATOM 335 CG ARG A 24 7.082 6.584 6.633 1.00 0.00 C ATOM 336 CD ARG A 24 5.792 6.283 7.378 1.00 0.00 C ATOM 337 NE ARG A 24 5.787 4.957 7.993 1.00 0.00 N ATOM 338 CZ ARG A 24 5.087 4.648 9.083 1.00 0.00 C ATOM 339 NH1 ARG A 24 4.363 5.575 9.699 1.00 0.00 N ATOM 340 NH2 ARG A 24 5.112 3.408 9.553 1.00 0.00 N ATOM 0 H ARG A 24 6.866 7.026 3.396 1.00 0.00 H new ATOM 0 HA ARG A 24 9.263 6.395 5.007 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.407 5.337 5.028 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.710 4.646 5.974 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.916 6.583 7.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.029 7.584 6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.640 7.037 8.150 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.953 6.361 6.687 1.00 0.00 H new ATOM 0 HE ARG A 24 6.353 4.226 7.562 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.341 6.529 9.338 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.829 5.333 10.534 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.666 2.694 9.080 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.577 3.168 10.388 1.00 0.00 H new ATOM 354 N GLY A 25 9.298 5.303 2.397 1.00 0.00 N ATOM 355 CA GLY A 25 9.859 4.317 1.492 1.00 0.00 C ATOM 356 C GLY A 25 8.856 3.763 0.497 1.00 0.00 C ATOM 357 O GLY A 25 9.264 3.178 -0.528 1.00 0.00 O ATOM 0 H GLY A 25 9.363 6.268 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.688 4.768 0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.271 3.494 2.076 1.00 0.00 H new ATOM 361 N TYR A 26 7.553 3.935 0.792 1.00 0.00 N ATOM 362 CA TYR A 26 6.500 3.413 -0.079 1.00 0.00 C ATOM 363 C TYR A 26 6.661 3.938 -1.501 1.00 0.00 C ATOM 364 O TYR A 26 6.919 5.123 -1.709 1.00 0.00 O ATOM 365 CB TYR A 26 5.114 3.782 0.450 1.00 0.00 C ATOM 366 CG TYR A 26 4.826 3.278 1.847 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.068 1.956 2.206 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.303 4.127 2.808 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.794 1.503 3.486 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.027 3.683 4.084 1.00 0.00 C ATOM 371 CZ TYR A 26 4.274 2.374 4.420 1.00 0.00 C ATOM 372 OH TYR A 26 3.991 1.935 5.695 1.00 0.00 O ATOM 0 H TYR A 26 7.214 4.427 1.619 1.00 0.00 H new ATOM 0 HA TYR A 26 6.594 2.327 -0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.011 4.867 0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.361 3.384 -0.230 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.476 1.273 1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.107 5.158 2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.986 0.474 3.751 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.618 4.362 4.817 1.00 0.00 H new ATOM 0 HH TYR A 26 4.093 2.677 6.327 1.00 0.00 H new ATOM 382 N THR A 27 6.524 3.049 -2.473 1.00 0.00 N ATOM 383 CA THR A 27 6.658 3.427 -3.869 1.00 0.00 C ATOM 384 C THR A 27 5.334 3.203 -4.607 1.00 0.00 C ATOM 385 O THR A 27 5.089 3.786 -5.667 1.00 0.00 O ATOM 386 CB THR A 27 7.805 2.634 -4.551 1.00 0.00 C ATOM 387 OG1 THR A 27 8.099 3.176 -5.845 1.00 0.00 O ATOM 388 CG2 THR A 27 7.452 1.159 -4.687 1.00 0.00 C ATOM 0 H THR A 27 6.320 2.061 -2.320 1.00 0.00 H new ATOM 0 HA THR A 27 6.909 4.487 -3.915 1.00 0.00 H new ATOM 0 HB THR A 27 8.686 2.726 -3.915 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.825 2.663 -6.257 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.275 0.631 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.277 0.734 -3.699 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.551 1.055 -5.292 1.00 0.00 H new ATOM 396 N GLY A 28 4.476 2.371 -4.026 1.00 0.00 N ATOM 397 CA GLY A 28 3.178 2.107 -4.610 1.00 0.00 C ATOM 398 C GLY A 28 2.065 2.218 -3.591 1.00 0.00 C ATOM 399 O GLY A 28 2.293 2.059 -2.390 1.00 0.00 O ATOM 0 H GLY A 28 4.660 1.873 -3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.997 2.810 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.173 1.108 -5.045 1.00 0.00 H new ATOM 403 N SER A 29 0.865 2.505 -4.065 1.00 0.00 N ATOM 404 CA SER A 29 -0.296 2.640 -3.201 1.00 0.00 C ATOM 405 C SER A 29 -1.517 2.033 -3.880 1.00 0.00 C ATOM 406 O SER A 29 -2.259 2.716 -4.584 1.00 0.00 O ATOM 407 CB SER A 29 -0.536 4.116 -2.874 1.00 0.00 C ATOM 408 OG SER A 29 0.638 4.712 -2.338 1.00 0.00 O ATOM 0 H SER A 29 0.668 2.651 -5.055 1.00 0.00 H new ATOM 0 HA SER A 29 -0.116 2.106 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.840 4.648 -3.775 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.354 4.206 -2.159 1.00 0.00 H new ATOM 0 HG SER A 29 0.607 4.673 -1.359 1.00 0.00 H new ATOM 414 N CYS A 30 -1.707 0.740 -3.682 1.00 0.00 N ATOM 415 CA CYS A 30 -2.786 0.015 -4.338 1.00 0.00 C ATOM 416 C CYS A 30 -4.030 -0.009 -3.458 1.00 0.00 C ATOM 417 O CYS A 30 -3.934 0.041 -2.231 1.00 0.00 O ATOM 418 CB CYS A 30 -2.344 -1.420 -4.633 1.00 0.00 C ATOM 419 SG CYS A 30 -0.679 -1.560 -5.361 1.00 0.00 S ATOM 0 H CYS A 30 -1.126 0.167 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.025 0.524 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.372 -1.994 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.064 -1.877 -5.312 1.00 0.00 H new ATOM 424 N ARG A 31 -5.199 -0.084 -4.078 1.00 0.00 N ATOM 425 CA ARG A 31 -6.431 -0.255 -3.326 1.00 0.00 C ATOM 426 C ARG A 31 -6.590 -1.716 -2.934 1.00 0.00 C ATOM 427 O ARG A 31 -6.807 -2.583 -3.777 1.00 0.00 O ATOM 428 CB ARG A 31 -7.656 0.218 -4.121 1.00 0.00 C ATOM 429 CG ARG A 31 -8.987 -0.202 -3.498 1.00 0.00 C ATOM 430 CD ARG A 31 -9.157 0.318 -2.075 1.00 0.00 C ATOM 431 NE ARG A 31 -10.226 -0.394 -1.364 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.336 0.186 -0.905 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.481 1.501 -0.986 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.285 -0.544 -0.327 1.00 0.00 N ATOM 0 H ARG A 31 -5.319 -0.030 -5.089 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.368 0.362 -2.429 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.629 1.305 -4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.597 -0.179 -5.134 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.806 0.167 -4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.055 -1.290 -3.494 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.219 0.205 -1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.384 1.384 -2.101 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.113 -1.396 -1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.743 2.071 -1.400 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.330 1.943 -0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.166 -1.553 -0.233 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.132 -0.095 0.022 1.00 0.00 H new ATOM 448 N TYR A 32 -6.467 -1.976 -1.648 1.00 0.00 N ATOM 449 CA TYR A 32 -6.639 -3.312 -1.121 1.00 0.00 C ATOM 450 C TYR A 32 -8.038 -3.430 -0.536 1.00 0.00 C ATOM 451 O TYR A 32 -8.655 -2.415 -0.216 1.00 0.00 O ATOM 452 CB TYR A 32 -5.579 -3.601 -0.051 1.00 0.00 C ATOM 453 CG TYR A 32 -5.480 -5.057 0.342 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.718 -5.944 -0.406 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.149 -5.545 1.455 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.624 -7.276 -0.056 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.063 -6.875 1.812 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.299 -7.737 1.054 1.00 0.00 C ATOM 459 OH TYR A 32 -5.215 -9.062 1.405 1.00 0.00 O ATOM 0 H TYR A 32 -6.246 -1.272 -0.944 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.517 -4.044 -1.920 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.608 -3.268 -0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.804 -3.011 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.189 -5.586 -1.277 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.747 -4.873 2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.025 -7.953 -0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.591 -7.239 2.681 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.748 -9.221 2.212 1.00 0.00 H new ATOM 469 N PHE A 33 -8.539 -4.649 -0.412 1.00 0.00 N ATOM 470 CA PHE A 33 -9.891 -4.886 0.100 1.00 0.00 C ATOM 471 C PHE A 33 -10.177 -4.057 1.356 1.00 0.00 C ATOM 472 O PHE A 33 -11.187 -3.355 1.433 1.00 0.00 O ATOM 473 CB PHE A 33 -10.083 -6.374 0.410 1.00 0.00 C ATOM 474 CG PHE A 33 -9.900 -7.271 -0.782 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.953 -7.517 -1.648 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.675 -7.867 -1.032 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.787 -8.342 -2.744 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.501 -8.693 -2.127 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.558 -8.931 -2.984 1.00 0.00 C ATOM 0 H PHE A 33 -8.031 -5.498 -0.659 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.594 -4.577 -0.674 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.376 -6.668 1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.083 -6.525 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.914 -7.059 -1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.846 -7.684 -0.364 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.615 -8.527 -3.412 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.541 -9.151 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.425 -9.576 -3.840 1.00 0.00 H new ATOM 489 N LEU A 34 -9.263 -4.108 2.321 1.00 0.00 N ATOM 490 CA LEU A 34 -9.485 -3.459 3.609 1.00 0.00 C ATOM 491 C LEU A 34 -8.810 -2.089 3.696 1.00 0.00 C ATOM 492 O LEU A 34 -8.753 -1.494 4.771 1.00 0.00 O ATOM 493 CB LEU A 34 -9.005 -4.347 4.767 1.00 0.00 C ATOM 494 CG LEU A 34 -9.740 -5.686 4.948 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.247 -5.494 4.857 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.257 -6.714 3.936 1.00 0.00 C ATOM 0 H LEU A 34 -8.367 -4.589 2.237 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.561 -3.308 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.945 -4.555 4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.094 -3.780 5.693 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.510 -6.065 5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.745 -6.455 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.574 -4.807 5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.503 -5.083 3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.793 -7.651 4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.444 -6.347 2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.188 -6.881 4.069 1.00 0.00 H new ATOM 508 N GLY A 35 -8.293 -1.578 2.584 1.00 0.00 N ATOM 509 CA GLY A 35 -7.787 -0.221 2.602 1.00 0.00 C ATOM 510 C GLY A 35 -6.701 0.057 1.589 1.00 0.00 C ATOM 511 O GLY A 35 -6.798 -0.340 0.431 1.00 0.00 O ATOM 0 H GLY A 35 -8.216 -2.066 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.616 0.465 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.401 -0.004 3.598 1.00 0.00 H new ATOM 515 N THR A 36 -5.662 0.734 2.040 1.00 0.00 N ATOM 516 CA THR A 36 -4.620 1.233 1.162 1.00 0.00 C ATOM 517 C THR A 36 -3.347 0.405 1.302 1.00 0.00 C ATOM 518 O THR A 36 -2.675 0.449 2.331 1.00 0.00 O ATOM 519 CB THR A 36 -4.310 2.706 1.490 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.532 3.401 1.781 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.603 3.382 0.325 1.00 0.00 C ATOM 0 H THR A 36 -5.516 0.954 3.025 1.00 0.00 H new ATOM 0 HA THR A 36 -4.979 1.155 0.136 1.00 0.00 H new ATOM 0 HB THR A 36 -3.652 2.737 2.359 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.814 3.910 0.993 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.394 4.421 0.580 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.667 2.864 0.118 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.241 3.346 -0.558 1.00 0.00 H new ATOM 529 N CYS A 37 -3.025 -0.348 0.266 1.00 0.00 N ATOM 530 CA CYS A 37 -1.837 -1.185 0.266 1.00 0.00 C ATOM 531 C CYS A 37 -0.616 -0.361 -0.130 1.00 0.00 C ATOM 532 O CYS A 37 -0.370 -0.115 -1.313 1.00 0.00 O ATOM 533 CB CYS A 37 -2.027 -2.378 -0.683 1.00 0.00 C ATOM 534 SG CYS A 37 -0.557 -3.433 -0.875 1.00 0.00 S ATOM 0 H CYS A 37 -3.574 -0.398 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.676 -1.574 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.852 -2.989 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.320 -2.003 -1.664 1.00 0.00 H new ATOM 539 N CYS A 38 0.133 0.081 0.870 1.00 0.00 N ATOM 540 CA CYS A 38 1.314 0.895 0.637 1.00 0.00 C ATOM 541 C CYS A 38 2.542 0.003 0.525 1.00 0.00 C ATOM 542 O CYS A 38 3.005 -0.575 1.511 1.00 0.00 O ATOM 543 CB CYS A 38 1.491 1.914 1.764 1.00 0.00 C ATOM 544 SG CYS A 38 0.173 3.175 1.845 1.00 0.00 S ATOM 0 H CYS A 38 -0.058 -0.112 1.853 1.00 0.00 H new ATOM 0 HA CYS A 38 1.189 1.440 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.530 1.384 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.451 2.415 1.638 1.00 0.00 H new ATOM 549 N THR A 39 3.064 -0.113 -0.679 1.00 0.00 N ATOM 550 CA THR A 39 4.128 -1.054 -0.946 1.00 0.00 C ATOM 551 C THR A 39 5.418 -0.367 -1.394 1.00 0.00 C ATOM 552 O THR A 39 5.442 0.328 -2.408 1.00 0.00 O ATOM 553 CB THR A 39 3.686 -2.062 -2.021 1.00 0.00 C ATOM 554 OG1 THR A 39 3.013 -1.383 -3.092 1.00 0.00 O ATOM 555 CG2 THR A 39 2.765 -3.116 -1.428 1.00 0.00 C ATOM 0 H THR A 39 2.767 0.434 -1.487 1.00 0.00 H new ATOM 0 HA THR A 39 4.336 -1.571 -0.009 1.00 0.00 H new ATOM 0 HB THR A 39 4.578 -2.554 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.500 -0.563 -3.317 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.466 -3.817 -2.207 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.289 -3.653 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.879 -2.634 -1.014 1.00 0.00 H new ATOM 563 N PRO A 40 6.491 -0.500 -0.603 1.00 0.00 N ATOM 564 CA PRO A 40 7.834 -0.184 -1.046 1.00 0.00 C ATOM 565 C PRO A 40 8.521 -1.415 -1.649 1.00 0.00 C ATOM 566 O PRO A 40 8.270 -1.770 -2.803 1.00 0.00 O ATOM 567 CB PRO A 40 8.529 0.272 0.239 1.00 0.00 C ATOM 568 CG PRO A 40 7.760 -0.348 1.369 1.00 0.00 C ATOM 569 CD PRO A 40 6.476 -0.918 0.802 1.00 0.00 C ATOM 0 HA PRO A 40 7.860 0.571 -1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.571 -0.049 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.529 1.359 0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.348 -1.133 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.541 0.396 2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.446 -2.004 0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.602 -0.529 1.325 1.00 0.00 H new ATOM 577 N ALA A 41 9.348 -2.085 -0.854 1.00 0.00 N ATOM 578 CA ALA A 41 9.968 -3.339 -1.263 1.00 0.00 C ATOM 579 C ALA A 41 10.307 -4.182 -0.039 1.00 0.00 C ATOM 580 O ALA A 41 11.145 -5.082 -0.097 1.00 0.00 O ATOM 581 CB ALA A 41 11.220 -3.071 -2.085 1.00 0.00 C ATOM 0 H ALA A 41 9.606 -1.777 0.084 1.00 0.00 H new ATOM 0 HA ALA A 41 9.261 -3.891 -1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.670 -4.018 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.956 -2.500 -2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.933 -2.502 -1.488 1.00 0.00 H new ATOM 587 N ASP A 42 9.623 -3.905 1.062 1.00 0.00 N ATOM 588 CA ASP A 42 9.941 -4.525 2.336 1.00 0.00 C ATOM 589 C ASP A 42 8.678 -5.054 2.994 1.00 0.00 C ATOM 590 O ASP A 42 8.457 -6.280 2.949 1.00 0.00 O ATOM 591 CB ASP A 42 10.635 -3.524 3.262 1.00 0.00 C ATOM 592 CG ASP A 42 11.068 -4.152 4.570 1.00 0.00 C ATOM 593 OD1 ASP A 42 12.183 -4.706 4.629 1.00 0.00 O ATOM 594 OD2 ASP A 42 10.303 -4.087 5.555 1.00 0.00 O ATOM 595 OXT ASP A 42 7.903 -4.238 3.534 1.00 0.00 O ATOM 0 H ASP A 42 8.841 -3.251 1.096 1.00 0.00 H new ATOM 0 HA ASP A 42 10.619 -5.358 2.153 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.506 -3.108 2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.959 -2.694 3.467 1.00 0.00 H new