USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 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 -29:sc= 0.221 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0234 K(o=-0.023,f=-1.6!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= -0.0191 (180deg=-0.247) USER MOD Single : A 13 TYR OH : rot -51:sc= 0.00491 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 -58:sc= 0.498 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 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 -169:sc= 1.48 USER MOD Single : A 39 THR OG1 : rot 43:sc= 0.159 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.064 -7.302 8.647 1.00 0.00 N ATOM 11 CA THR A 2 -0.913 -7.128 7.581 1.00 0.00 C ATOM 12 C THR A 2 -0.227 -6.673 6.298 1.00 0.00 C ATOM 13 O THR A 2 -0.363 -5.523 5.872 1.00 0.00 O ATOM 14 CB THR A 2 -1.999 -6.112 7.986 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.395 -4.936 8.539 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.955 -6.720 9.001 1.00 0.00 C ATOM 0 HA THR A 2 -1.391 -8.091 7.405 1.00 0.00 H new ATOM 0 HB THR A 2 -2.562 -5.843 7.092 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.544 -5.174 8.963 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.713 -5.985 9.272 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.438 -7.596 8.567 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.400 -7.015 9.892 1.00 0.00 H new ATOM 24 N ALA A 3 0.507 -7.588 5.683 1.00 0.00 N ATOM 25 CA ALA A 3 1.308 -7.271 4.517 1.00 0.00 C ATOM 26 C ALA A 3 0.533 -7.503 3.229 1.00 0.00 C ATOM 27 O ALA A 3 -0.501 -8.178 3.217 1.00 0.00 O ATOM 28 CB ALA A 3 2.588 -8.095 4.518 1.00 0.00 C ATOM 0 H ALA A 3 0.562 -8.563 5.977 1.00 0.00 H new ATOM 0 HA ALA A 3 1.565 -6.213 4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.181 -7.848 3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.163 -7.872 5.417 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.338 -9.156 4.501 1.00 0.00 H new ATOM 34 N CYS A 4 1.039 -6.927 2.153 1.00 0.00 N ATOM 35 CA CYS A 4 0.460 -7.100 0.835 1.00 0.00 C ATOM 36 C CYS A 4 1.530 -6.846 -0.218 1.00 0.00 C ATOM 37 O CYS A 4 2.579 -6.271 0.083 1.00 0.00 O ATOM 38 CB CYS A 4 -0.732 -6.158 0.639 1.00 0.00 C ATOM 39 SG CYS A 4 -0.336 -4.388 0.823 1.00 0.00 S ATOM 0 H CYS A 4 1.863 -6.326 2.170 1.00 0.00 H new ATOM 0 HA CYS A 4 0.093 -8.121 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.149 -6.322 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.508 -6.420 1.358 1.00 0.00 H new ATOM 44 N SER A 5 1.284 -7.275 -1.443 1.00 0.00 N ATOM 45 CA SER A 5 2.287 -7.160 -2.484 1.00 0.00 C ATOM 46 C SER A 5 1.658 -6.790 -3.820 1.00 0.00 C ATOM 47 O SER A 5 0.598 -7.301 -4.197 1.00 0.00 O ATOM 48 CB SER A 5 3.075 -8.465 -2.613 1.00 0.00 C ATOM 49 OG SER A 5 4.049 -8.379 -3.639 1.00 0.00 O ATOM 0 H SER A 5 0.406 -7.702 -1.739 1.00 0.00 H new ATOM 0 HA SER A 5 2.971 -6.360 -2.201 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.562 -8.694 -1.665 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.391 -9.286 -2.826 1.00 0.00 H new ATOM 0 HG SER A 5 4.538 -9.226 -3.698 1.00 0.00 H new ATOM 55 N CYS A 6 2.328 -5.903 -4.525 1.00 0.00 N ATOM 56 CA CYS A 6 1.922 -5.479 -5.849 1.00 0.00 C ATOM 57 C CYS A 6 3.047 -5.780 -6.829 1.00 0.00 C ATOM 58 O CYS A 6 3.835 -4.896 -7.184 1.00 0.00 O ATOM 59 CB CYS A 6 1.593 -3.984 -5.852 1.00 0.00 C ATOM 60 SG CYS A 6 0.373 -3.499 -4.587 1.00 0.00 S ATOM 0 H CYS A 6 3.179 -5.451 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 6 1.025 -6.021 -6.148 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.511 -3.419 -5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.213 -3.707 -6.835 1.00 0.00 H new ATOM 65 N GLY A 7 3.144 -7.047 -7.218 1.00 0.00 N ATOM 66 CA GLY A 7 4.173 -7.473 -8.145 1.00 0.00 C ATOM 67 C GLY A 7 5.567 -7.307 -7.573 1.00 0.00 C ATOM 68 O GLY A 7 6.025 -8.124 -6.771 1.00 0.00 O ATOM 0 H GLY A 7 2.522 -7.791 -6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.012 -8.519 -8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.090 -6.897 -9.067 1.00 0.00 H new ATOM 72 N ASN A 8 6.235 -6.238 -7.972 1.00 0.00 N ATOM 73 CA ASN A 8 7.590 -5.964 -7.513 1.00 0.00 C ATOM 74 C ASN A 8 7.572 -5.207 -6.191 1.00 0.00 C ATOM 75 O ASN A 8 8.461 -5.377 -5.355 1.00 0.00 O ATOM 76 CB ASN A 8 8.372 -5.161 -8.556 1.00 0.00 C ATOM 77 CG ASN A 8 8.698 -5.955 -9.808 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.950 -6.845 -10.218 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.827 -5.640 -10.418 1.00 0.00 N ATOM 0 H ASN A 8 5.860 -5.541 -8.616 1.00 0.00 H new ATOM 0 HA ASN A 8 8.086 -6.923 -7.365 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.794 -4.280 -8.834 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.300 -4.805 -8.109 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.108 -6.140 -11.261 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.418 -4.896 -10.046 1.00 0.00 H new ATOM 86 N SER A 9 6.547 -4.390 -5.991 1.00 0.00 N ATOM 87 CA SER A 9 6.464 -3.576 -4.789 1.00 0.00 C ATOM 88 C SER A 9 5.809 -4.366 -3.665 1.00 0.00 C ATOM 89 O SER A 9 4.746 -4.950 -3.848 1.00 0.00 O ATOM 90 CB SER A 9 5.679 -2.295 -5.071 1.00 0.00 C ATOM 91 OG SER A 9 6.264 -1.567 -6.137 1.00 0.00 O ATOM 0 H SER A 9 5.768 -4.274 -6.640 1.00 0.00 H new ATOM 0 HA SER A 9 7.472 -3.302 -4.479 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.647 -2.543 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.652 -1.676 -4.174 1.00 0.00 H new ATOM 0 HG SER A 9 5.744 -0.752 -6.301 1.00 0.00 H new ATOM 97 N LYS A 10 6.443 -4.395 -2.502 1.00 0.00 N ATOM 98 CA LYS A 10 5.925 -5.167 -1.380 1.00 0.00 C ATOM 99 C LYS A 10 5.888 -4.317 -0.121 1.00 0.00 C ATOM 100 O LYS A 10 6.820 -3.563 0.147 1.00 0.00 O ATOM 101 CB LYS A 10 6.779 -6.415 -1.165 1.00 0.00 C ATOM 102 CG LYS A 10 8.221 -6.125 -0.780 1.00 0.00 C ATOM 103 CD LYS A 10 9.016 -7.404 -0.575 1.00 0.00 C ATOM 104 CE LYS A 10 9.189 -8.181 -1.870 1.00 0.00 C ATOM 105 NZ LYS A 10 9.952 -7.407 -2.889 1.00 0.00 N ATOM 0 H LYS A 10 7.312 -3.896 -2.310 1.00 0.00 H new ATOM 0 HA LYS A 10 4.906 -5.479 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.322 -7.024 -0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.771 -7.009 -2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.692 -5.525 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.241 -5.533 0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.996 -7.160 -0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.511 -8.031 0.159 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.707 -9.118 -1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.209 -8.440 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.252 -8.043 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.347 -6.656 -3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.790 -6.981 -2.445 1.00 0.00 H new ATOM 119 N GLY A 11 4.811 -4.425 0.642 1.00 0.00 N ATOM 120 CA GLY A 11 4.675 -3.603 1.823 1.00 0.00 C ATOM 121 C GLY A 11 3.516 -4.004 2.710 1.00 0.00 C ATOM 122 O GLY A 11 3.200 -5.185 2.847 1.00 0.00 O ATOM 0 H GLY A 11 4.035 -5.063 0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.598 -3.655 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.547 -2.564 1.520 1.00 0.00 H new ATOM 126 N ILE A 12 2.864 -3.005 3.289 1.00 0.00 N ATOM 127 CA ILE A 12 1.840 -3.220 4.307 1.00 0.00 C ATOM 128 C ILE A 12 0.561 -2.486 3.916 1.00 0.00 C ATOM 129 O ILE A 12 0.620 -1.380 3.375 1.00 0.00 O ATOM 130 CB ILE A 12 2.320 -2.699 5.687 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.656 -3.340 6.085 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.274 -2.950 6.764 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.597 -4.846 6.248 1.00 0.00 C ATOM 0 H ILE A 12 3.028 -2.023 3.068 1.00 0.00 H new ATOM 0 HA ILE A 12 1.648 -4.291 4.378 1.00 0.00 H new ATOM 0 HB ILE A 12 2.467 -1.623 5.596 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.403 -3.096 5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.994 -2.897 7.022 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.639 -2.574 7.720 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.350 -2.436 6.501 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.083 -4.020 6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.581 -5.220 6.530 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.876 -5.100 7.025 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.291 -5.302 5.306 1.00 0.00 H new ATOM 145 N TYR A 13 -0.593 -3.090 4.172 1.00 0.00 N ATOM 146 CA TYR A 13 -1.845 -2.423 3.872 1.00 0.00 C ATOM 147 C TYR A 13 -2.405 -1.772 5.128 1.00 0.00 C ATOM 148 O TYR A 13 -2.406 -2.360 6.214 1.00 0.00 O ATOM 149 CB TYR A 13 -2.871 -3.374 3.222 1.00 0.00 C ATOM 150 CG TYR A 13 -3.754 -4.150 4.183 1.00 0.00 C ATOM 151 CD1 TYR A 13 -4.968 -3.623 4.622 1.00 0.00 C ATOM 152 CD2 TYR A 13 -3.387 -5.411 4.632 1.00 0.00 C ATOM 153 CE1 TYR A 13 -5.778 -4.331 5.484 1.00 0.00 C ATOM 154 CE2 TYR A 13 -4.199 -6.126 5.491 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.391 -5.581 5.914 1.00 0.00 C ATOM 156 OH TYR A 13 -6.201 -6.289 6.768 1.00 0.00 O ATOM 0 H TYR A 13 -0.684 -4.021 4.578 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.641 -1.644 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.511 -2.790 2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.333 -4.086 2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.278 -2.646 4.282 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.452 -5.840 4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.712 -3.907 5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.901 -7.107 5.829 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.445 -5.724 7.531 1.00 0.00 H new ATOM 166 N TRP A 14 -2.845 -0.541 4.967 1.00 0.00 N ATOM 167 CA TRP A 14 -3.427 0.232 6.044 1.00 0.00 C ATOM 168 C TRP A 14 -4.938 0.273 5.870 1.00 0.00 C ATOM 169 O TRP A 14 -5.457 -0.091 4.814 1.00 0.00 O ATOM 170 CB TRP A 14 -2.860 1.654 6.027 1.00 0.00 C ATOM 171 CG TRP A 14 -1.373 1.727 6.215 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.410 1.176 5.414 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.678 2.411 7.263 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.839 1.459 5.913 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.701 2.223 7.045 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.088 3.164 8.367 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.670 2.757 7.893 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.127 3.697 9.206 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.238 3.490 8.967 1.00 0.00 C ATOM 0 H TRP A 14 -2.808 -0.045 4.077 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.184 -0.232 7.000 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.118 2.124 5.078 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.343 2.235 6.813 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.603 0.602 4.520 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.723 1.152 5.508 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.138 3.327 8.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.723 2.599 7.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.434 4.283 10.060 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.964 3.917 9.643 1.00 0.00 H new ATOM 190 N PHE A 15 -5.641 0.723 6.890 1.00 0.00 N ATOM 191 CA PHE A 15 -7.091 0.757 6.845 1.00 0.00 C ATOM 192 C PHE A 15 -7.588 2.149 6.469 1.00 0.00 C ATOM 193 O PHE A 15 -7.533 3.073 7.278 1.00 0.00 O ATOM 194 CB PHE A 15 -7.677 0.333 8.196 1.00 0.00 C ATOM 195 CG PHE A 15 -7.342 -1.080 8.584 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.148 -2.130 8.178 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.226 -1.356 9.359 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.849 -3.431 8.535 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.920 -2.655 9.717 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.733 -3.694 9.306 1.00 0.00 C ATOM 0 H PHE A 15 -5.234 1.070 7.759 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.425 0.055 6.081 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.311 1.009 8.969 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.761 0.444 8.163 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.021 -1.930 7.575 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.589 -0.547 9.686 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.486 -4.241 8.212 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.046 -2.858 10.318 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.497 -4.710 9.587 1.00 0.00 H new ATOM 210 N TYR A 16 -8.058 2.282 5.229 1.00 0.00 N ATOM 211 CA TYR A 16 -8.610 3.538 4.714 1.00 0.00 C ATOM 212 C TYR A 16 -7.636 4.702 4.886 1.00 0.00 C ATOM 213 O TYR A 16 -7.836 5.569 5.764 1.00 0.00 O ATOM 214 CB TYR A 16 -9.938 3.872 5.399 1.00 0.00 C ATOM 215 CG TYR A 16 -10.986 2.794 5.268 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.547 2.482 4.035 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.423 2.095 6.383 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.514 1.501 3.920 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.385 1.114 6.275 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.928 0.822 5.044 1.00 0.00 C ATOM 221 OH TYR A 16 -13.897 -0.150 4.943 1.00 0.00 O ATOM 0 H TYR A 16 -8.067 1.521 4.550 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.782 3.394 3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.752 4.057 6.457 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.329 4.798 4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.222 3.014 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.003 2.323 7.351 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.942 1.269 2.956 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.712 0.576 7.153 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.072 -0.531 5.829 1.00 0.00 H new ATOM 231 N ARG A 17 -6.584 4.722 4.054 1.00 0.00 N ATOM 232 CA ARG A 17 -5.618 5.810 4.090 1.00 0.00 C ATOM 233 C ARG A 17 -5.583 6.518 2.745 1.00 0.00 C ATOM 234 O ARG A 17 -5.130 5.950 1.753 1.00 0.00 O ATOM 235 CB ARG A 17 -4.222 5.296 4.459 1.00 0.00 C ATOM 236 CG ARG A 17 -4.160 4.652 5.834 1.00 0.00 C ATOM 237 CD ARG A 17 -4.527 5.635 6.934 1.00 0.00 C ATOM 238 NE ARG A 17 -4.635 4.985 8.237 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.798 5.637 9.386 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.791 6.967 9.409 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.938 4.955 10.514 1.00 0.00 N ATOM 0 H ARG A 17 -6.389 4.002 3.358 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.928 6.519 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.901 4.571 3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.516 6.126 4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.838 3.799 5.867 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.156 4.267 6.010 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.774 6.422 6.983 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.474 6.115 6.689 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.582 3.967 8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.660 7.491 8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.916 7.462 10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.921 3.935 10.499 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.063 5.450 11.397 1.00 0.00 H new ATOM 255 N PRO A 18 -6.065 7.772 2.697 1.00 0.00 N ATOM 256 CA PRO A 18 -6.104 8.570 1.460 1.00 0.00 C ATOM 257 C PRO A 18 -4.707 8.841 0.913 1.00 0.00 C ATOM 258 O PRO A 18 -4.546 9.297 -0.239 1.00 0.00 O ATOM 259 CB PRO A 18 -6.767 9.884 1.894 1.00 0.00 C ATOM 260 CG PRO A 18 -7.446 9.575 3.186 1.00 0.00 C ATOM 261 CD PRO A 18 -6.617 8.512 3.841 1.00 0.00 C ATOM 0 HA PRO A 18 -6.638 8.055 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.028 10.675 2.018 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.482 10.229 1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.511 10.463 3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.465 9.228 3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.830 8.939 4.463 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.219 7.870 4.485 1.00 0.00 H new ATOM 269 N SER A 19 -3.710 8.552 1.754 1.00 0.00 N ATOM 270 CA SER A 19 -2.316 8.739 1.415 1.00 0.00 C ATOM 271 C SER A 19 -1.458 7.871 2.324 1.00 0.00 C ATOM 272 O SER A 19 -1.696 7.791 3.533 1.00 0.00 O ATOM 273 CB SER A 19 -1.935 10.216 1.547 1.00 0.00 C ATOM 274 OG SER A 19 -2.411 10.762 2.769 1.00 0.00 O ATOM 0 H SER A 19 -3.859 8.180 2.692 1.00 0.00 H new ATOM 0 HA SER A 19 -2.146 8.440 0.381 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.851 10.321 1.497 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.349 10.777 0.709 1.00 0.00 H new ATOM 0 HG SER A 19 -2.153 11.705 2.828 1.00 0.00 H new ATOM 280 N CYS A 20 -0.494 7.186 1.743 1.00 0.00 N ATOM 281 CA CYS A 20 0.403 6.348 2.517 1.00 0.00 C ATOM 282 C CYS A 20 1.470 7.195 3.194 1.00 0.00 C ATOM 283 O CYS A 20 2.111 8.021 2.543 1.00 0.00 O ATOM 284 CB CYS A 20 1.059 5.302 1.615 1.00 0.00 C ATOM 285 SG CYS A 20 -0.114 4.131 0.866 1.00 0.00 S ATOM 0 H CYS A 20 -0.311 7.192 0.740 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.178 5.838 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.604 5.812 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.792 4.744 2.197 1.00 0.00 H new ATOM 290 N PRO A 21 1.652 7.024 4.517 1.00 0.00 N ATOM 291 CA PRO A 21 2.721 7.701 5.259 1.00 0.00 C ATOM 292 C PRO A 21 4.082 7.267 4.737 1.00 0.00 C ATOM 293 O PRO A 21 4.646 6.272 5.191 1.00 0.00 O ATOM 294 CB PRO A 21 2.524 7.235 6.706 1.00 0.00 C ATOM 295 CG PRO A 21 1.134 6.698 6.762 1.00 0.00 C ATOM 296 CD PRO A 21 0.837 6.166 5.390 1.00 0.00 C ATOM 0 HA PRO A 21 2.682 8.786 5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.252 6.470 6.975 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.655 8.060 7.406 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.050 5.911 7.512 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.426 7.479 7.039 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.114 5.116 5.296 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.224 6.239 5.150 1.00 0.00 H new ATOM 304 N THR A 22 4.607 8.026 3.788 1.00 0.00 N ATOM 305 CA THR A 22 5.743 7.592 2.993 1.00 0.00 C ATOM 306 C THR A 22 7.076 7.765 3.731 1.00 0.00 C ATOM 307 O THR A 22 8.013 8.390 3.235 1.00 0.00 O ATOM 308 CB THR A 22 5.763 8.328 1.629 1.00 0.00 C ATOM 309 OG1 THR A 22 6.860 7.874 0.826 1.00 0.00 O ATOM 310 CG2 THR A 22 5.837 9.843 1.808 1.00 0.00 C ATOM 0 H THR A 22 4.260 8.955 3.549 1.00 0.00 H new ATOM 0 HA THR A 22 5.622 6.524 2.814 1.00 0.00 H new ATOM 0 HB THR A 22 4.828 8.094 1.119 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.700 8.017 1.309 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.849 10.325 0.830 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.969 10.186 2.371 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.746 10.101 2.351 1.00 0.00 H new ATOM 318 N ASP A 23 7.167 7.178 4.912 1.00 0.00 N ATOM 319 CA ASP A 23 8.415 7.170 5.658 1.00 0.00 C ATOM 320 C ASP A 23 9.335 6.091 5.101 1.00 0.00 C ATOM 321 O ASP A 23 10.542 6.292 4.968 1.00 0.00 O ATOM 322 CB ASP A 23 8.158 6.928 7.147 1.00 0.00 C ATOM 323 CG ASP A 23 9.428 6.990 7.971 1.00 0.00 C ATOM 324 OD1 ASP A 23 9.884 8.111 8.280 1.00 0.00 O ATOM 325 OD2 ASP A 23 9.972 5.919 8.317 1.00 0.00 O ATOM 0 H ASP A 23 6.393 6.701 5.375 1.00 0.00 H new ATOM 0 HA ASP A 23 8.893 8.144 5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.452 7.672 7.516 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.691 5.952 7.278 1.00 0.00 H new ATOM 330 N ARG A 24 8.742 4.955 4.742 1.00 0.00 N ATOM 331 CA ARG A 24 9.495 3.840 4.173 1.00 0.00 C ATOM 332 C ARG A 24 9.682 4.021 2.667 1.00 0.00 C ATOM 333 O ARG A 24 10.237 3.157 1.990 1.00 0.00 O ATOM 334 CB ARG A 24 8.785 2.506 4.436 1.00 0.00 C ATOM 335 CG ARG A 24 8.503 2.214 5.899 1.00 0.00 C ATOM 336 CD ARG A 24 7.893 0.831 6.068 1.00 0.00 C ATOM 337 NE ARG A 24 7.369 0.618 7.414 1.00 0.00 N ATOM 338 CZ ARG A 24 7.137 -0.583 7.947 1.00 0.00 C ATOM 339 NH1 ARG A 24 7.477 -1.683 7.286 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.582 -0.678 9.148 1.00 0.00 N ATOM 0 H ARG A 24 7.741 4.782 4.835 1.00 0.00 H new ATOM 0 HA ARG A 24 10.471 3.826 4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.842 2.498 3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.395 1.699 4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.428 2.281 6.472 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.824 2.967 6.300 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.090 0.699 5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.647 0.075 5.850 1.00 0.00 H new ATOM 0 HE ARG A 24 7.167 1.440 7.983 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.917 -1.611 6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.299 -2.600 7.696 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.333 0.167 9.663 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.404 -1.596 9.556 1.00 0.00 H new ATOM 354 N GLY A 25 9.199 5.148 2.149 1.00 0.00 N ATOM 355 CA GLY A 25 9.310 5.432 0.730 1.00 0.00 C ATOM 356 C GLY A 25 8.403 4.552 -0.106 1.00 0.00 C ATOM 357 O GLY A 25 8.888 3.818 -0.993 1.00 0.00 O ATOM 0 H GLY A 25 8.730 5.873 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.063 6.478 0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.343 5.290 0.413 1.00 0.00 H new ATOM 361 N TYR A 26 7.087 4.627 0.171 1.00 0.00 N ATOM 362 CA TYR A 26 6.109 3.800 -0.530 1.00 0.00 C ATOM 363 C TYR A 26 6.088 4.130 -2.017 1.00 0.00 C ATOM 364 O TYR A 26 5.897 5.284 -2.410 1.00 0.00 O ATOM 365 CB TYR A 26 4.715 3.977 0.080 1.00 0.00 C ATOM 366 CG TYR A 26 4.603 3.432 1.488 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.758 2.077 1.737 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.342 4.268 2.563 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.657 1.568 3.018 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.239 3.765 3.847 1.00 0.00 C ATOM 371 CZ TYR A 26 4.395 2.417 4.068 1.00 0.00 C ATOM 372 OH TYR A 26 4.300 1.917 5.345 1.00 0.00 O ATOM 0 H TYR A 26 6.687 5.250 0.872 1.00 0.00 H new ATOM 0 HA TYR A 26 6.404 2.757 -0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.461 5.037 0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.982 3.478 -0.554 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.961 1.407 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.217 5.328 2.395 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.783 0.510 3.194 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.037 4.429 4.674 1.00 0.00 H new ATOM 0 HH TYR A 26 4.112 2.648 5.970 1.00 0.00 H new ATOM 382 N THR A 27 6.280 3.112 -2.841 1.00 0.00 N ATOM 383 CA THR A 27 6.428 3.308 -4.271 1.00 0.00 C ATOM 384 C THR A 27 5.118 2.998 -4.995 1.00 0.00 C ATOM 385 O THR A 27 4.811 3.580 -6.037 1.00 0.00 O ATOM 386 CB THR A 27 7.568 2.422 -4.807 1.00 0.00 C ATOM 387 OG1 THR A 27 8.735 2.611 -3.988 1.00 0.00 O ATOM 388 CG2 THR A 27 7.905 2.762 -6.251 1.00 0.00 C ATOM 0 H THR A 27 6.337 2.139 -2.541 1.00 0.00 H new ATOM 0 HA THR A 27 6.678 4.352 -4.458 1.00 0.00 H new ATOM 0 HB THR A 27 7.241 1.383 -4.772 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.464 2.048 -4.323 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.713 2.118 -6.597 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.025 2.608 -6.876 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.218 3.804 -6.316 1.00 0.00 H new ATOM 396 N GLY A 28 4.338 2.103 -4.417 1.00 0.00 N ATOM 397 CA GLY A 28 3.053 1.756 -4.975 1.00 0.00 C ATOM 398 C GLY A 28 1.936 1.964 -3.977 1.00 0.00 C ATOM 399 O GLY A 28 2.080 1.645 -2.795 1.00 0.00 O ATOM 0 H GLY A 28 4.577 1.605 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.866 2.361 -5.862 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.065 0.714 -5.296 1.00 0.00 H new ATOM 403 N SER A 29 0.836 2.518 -4.451 1.00 0.00 N ATOM 404 CA SER A 29 -0.334 2.743 -3.619 1.00 0.00 C ATOM 405 C SER A 29 -1.507 1.938 -4.162 1.00 0.00 C ATOM 406 O SER A 29 -2.346 2.452 -4.905 1.00 0.00 O ATOM 407 CB SER A 29 -0.682 4.233 -3.572 1.00 0.00 C ATOM 408 OG SER A 29 0.394 4.998 -3.047 1.00 0.00 O ATOM 0 H SER A 29 0.727 2.824 -5.418 1.00 0.00 H new ATOM 0 HA SER A 29 -0.116 2.415 -2.603 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.925 4.584 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.570 4.382 -2.958 1.00 0.00 H new ATOM 0 HG SER A 29 0.144 5.945 -3.030 1.00 0.00 H new ATOM 414 N CYS A 30 -1.546 0.667 -3.805 1.00 0.00 N ATOM 415 CA CYS A 30 -2.573 -0.234 -4.296 1.00 0.00 C ATOM 416 C CYS A 30 -3.793 -0.182 -3.384 1.00 0.00 C ATOM 417 O CYS A 30 -3.711 0.312 -2.261 1.00 0.00 O ATOM 418 CB CYS A 30 -2.021 -1.660 -4.360 1.00 0.00 C ATOM 419 SG CYS A 30 -0.499 -1.830 -5.346 1.00 0.00 S ATOM 0 H CYS A 30 -0.874 0.233 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.872 0.076 -5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.824 -2.007 -3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.786 -2.315 -4.778 1.00 0.00 H new ATOM 424 N ARG A 31 -4.922 -0.682 -3.856 1.00 0.00 N ATOM 425 CA ARG A 31 -6.118 -0.718 -3.035 1.00 0.00 C ATOM 426 C ARG A 31 -6.309 -2.117 -2.476 1.00 0.00 C ATOM 427 O ARG A 31 -6.282 -3.101 -3.214 1.00 0.00 O ATOM 428 CB ARG A 31 -7.355 -0.271 -3.831 1.00 0.00 C ATOM 429 CG ARG A 31 -8.618 -0.123 -2.984 1.00 0.00 C ATOM 430 CD ARG A 31 -9.352 -1.447 -2.814 1.00 0.00 C ATOM 431 NE ARG A 31 -10.321 -1.405 -1.720 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.626 -1.623 -1.869 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.128 -1.884 -3.070 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.426 -1.593 -0.810 1.00 0.00 N ATOM 0 H ARG A 31 -5.035 -1.065 -4.795 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.995 -0.018 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.139 0.682 -4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.545 -0.994 -4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.352 0.272 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.284 0.603 -3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.865 -1.698 -3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.628 -2.240 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.975 -1.195 -0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.513 -1.918 -3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.128 -2.050 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.041 -1.403 0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.426 -1.760 -0.921 1.00 0.00 H new ATOM 448 N TYR A 32 -6.491 -2.196 -1.173 1.00 0.00 N ATOM 449 CA TYR A 32 -6.698 -3.467 -0.511 1.00 0.00 C ATOM 450 C TYR A 32 -8.114 -3.511 0.044 1.00 0.00 C ATOM 451 O TYR A 32 -8.685 -2.459 0.331 1.00 0.00 O ATOM 452 CB TYR A 32 -5.671 -3.649 0.610 1.00 0.00 C ATOM 453 CG TYR A 32 -5.486 -5.082 1.061 1.00 0.00 C ATOM 454 CD1 TYR A 32 -6.332 -5.656 2.003 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.457 -5.860 0.546 1.00 0.00 C ATOM 456 CE1 TYR A 32 -6.157 -6.962 2.417 1.00 0.00 C ATOM 457 CE2 TYR A 32 -4.274 -7.167 0.958 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.128 -7.713 1.894 1.00 0.00 C ATOM 459 OH TYR A 32 -4.956 -9.015 2.309 1.00 0.00 O ATOM 0 H TYR A 32 -6.500 -1.389 -0.549 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.568 -4.281 -1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.710 -3.260 0.273 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.976 -3.048 1.467 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.139 -5.071 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.788 -5.437 -0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.825 -7.393 3.148 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.467 -7.757 0.549 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.187 -9.407 1.845 1.00 0.00 H new ATOM 469 N PHE A 33 -8.679 -4.706 0.178 1.00 0.00 N ATOM 470 CA PHE A 33 -10.061 -4.872 0.640 1.00 0.00 C ATOM 471 C PHE A 33 -10.388 -3.956 1.819 1.00 0.00 C ATOM 472 O PHE A 33 -11.438 -3.311 1.842 1.00 0.00 O ATOM 473 CB PHE A 33 -10.323 -6.323 1.053 1.00 0.00 C ATOM 474 CG PHE A 33 -10.131 -7.327 -0.052 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.995 -7.364 -1.136 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.090 -8.242 -0.001 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.825 -8.292 -2.145 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.915 -9.172 -1.010 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.784 -9.197 -2.082 1.00 0.00 C ATOM 0 H PHE A 33 -8.200 -5.583 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.704 -4.601 -0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.660 -6.579 1.879 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.344 -6.403 1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.811 -6.659 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.408 -8.228 0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.506 -8.310 -2.983 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.099 -9.878 -0.959 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.650 -9.923 -2.870 1.00 0.00 H new ATOM 489 N LEU A 34 -9.473 -3.878 2.779 1.00 0.00 N ATOM 490 CA LEU A 34 -9.737 -3.166 4.023 1.00 0.00 C ATOM 491 C LEU A 34 -9.179 -1.745 4.007 1.00 0.00 C ATOM 492 O LEU A 34 -9.420 -0.972 4.937 1.00 0.00 O ATOM 493 CB LEU A 34 -9.159 -3.933 5.218 1.00 0.00 C ATOM 494 CG LEU A 34 -9.705 -5.351 5.439 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.212 -5.376 5.253 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.031 -6.353 4.514 1.00 0.00 C ATOM 0 H LEU A 34 -8.545 -4.298 2.720 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.820 -3.098 4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.078 -3.997 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.342 -3.350 6.121 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.478 -5.642 6.465 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.582 -6.389 5.413 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.678 -4.701 5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.459 -5.056 4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.439 -7.347 4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.212 -6.070 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.958 -6.361 4.706 1.00 0.00 H new ATOM 508 N GLY A 35 -8.437 -1.395 2.967 1.00 0.00 N ATOM 509 CA GLY A 35 -7.897 -0.053 2.886 1.00 0.00 C ATOM 510 C GLY A 35 -6.888 0.136 1.773 1.00 0.00 C ATOM 511 O GLY A 35 -7.158 -0.168 0.614 1.00 0.00 O ATOM 0 H GLY A 35 -8.201 -2.007 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.717 0.650 2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.426 0.196 3.837 1.00 0.00 H new ATOM 515 N THR A 36 -5.715 0.630 2.133 1.00 0.00 N ATOM 516 CA THR A 36 -4.707 1.007 1.157 1.00 0.00 C ATOM 517 C THR A 36 -3.468 0.127 1.284 1.00 0.00 C ATOM 518 O THR A 36 -2.858 0.055 2.344 1.00 0.00 O ATOM 519 CB THR A 36 -4.304 2.482 1.341 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.473 3.280 1.587 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.578 3.004 0.108 1.00 0.00 C ATOM 0 H THR A 36 -5.436 0.780 3.103 1.00 0.00 H new ATOM 0 HA THR A 36 -5.138 0.870 0.165 1.00 0.00 H new ATOM 0 HB THR A 36 -3.630 2.549 2.195 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.238 4.230 1.532 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.304 4.048 0.262 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.678 2.413 -0.061 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.232 2.925 -0.760 1.00 0.00 H new ATOM 529 N CYS A 37 -3.104 -0.534 0.203 1.00 0.00 N ATOM 530 CA CYS A 37 -1.935 -1.396 0.186 1.00 0.00 C ATOM 531 C CYS A 37 -0.702 -0.578 -0.179 1.00 0.00 C ATOM 532 O CYS A 37 -0.430 -0.321 -1.356 1.00 0.00 O ATOM 533 CB CYS A 37 -2.138 -2.549 -0.804 1.00 0.00 C ATOM 534 SG CYS A 37 -0.687 -3.630 -1.027 1.00 0.00 S ATOM 0 H CYS A 37 -3.606 -0.491 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.790 -1.825 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.977 -3.156 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.416 -2.133 -1.772 1.00 0.00 H new ATOM 539 N CYS A 38 0.030 -0.159 0.838 1.00 0.00 N ATOM 540 CA CYS A 38 1.185 0.701 0.650 1.00 0.00 C ATOM 541 C CYS A 38 2.441 -0.142 0.471 1.00 0.00 C ATOM 542 O CYS A 38 2.933 -0.764 1.419 1.00 0.00 O ATOM 543 CB CYS A 38 1.323 1.638 1.849 1.00 0.00 C ATOM 544 SG CYS A 38 -0.179 2.608 2.206 1.00 0.00 S ATOM 0 H CYS A 38 -0.157 -0.403 1.811 1.00 0.00 H new ATOM 0 HA CYS A 38 1.050 1.302 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.581 1.050 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.152 2.323 1.669 1.00 0.00 H new ATOM 549 N THR A 39 2.960 -0.162 -0.746 1.00 0.00 N ATOM 550 CA THR A 39 4.051 -1.054 -1.090 1.00 0.00 C ATOM 551 C THR A 39 5.301 -0.310 -1.574 1.00 0.00 C ATOM 552 O THR A 39 5.284 0.369 -2.598 1.00 0.00 O ATOM 553 CB THR A 39 3.600 -2.047 -2.178 1.00 0.00 C ATOM 554 OG1 THR A 39 2.976 -1.342 -3.258 1.00 0.00 O ATOM 555 CG2 THR A 39 2.625 -3.064 -1.616 1.00 0.00 C ATOM 0 H THR A 39 2.641 0.431 -1.512 1.00 0.00 H new ATOM 0 HA THR A 39 4.318 -1.585 -0.176 1.00 0.00 H new ATOM 0 HB THR A 39 4.484 -2.571 -2.541 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.491 -0.534 -3.462 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.323 -3.753 -2.405 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.104 -3.622 -0.811 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.746 -2.549 -1.227 1.00 0.00 H new ATOM 563 N PRO A 40 6.393 -0.366 -0.805 1.00 0.00 N ATOM 564 CA PRO A 40 7.708 -0.010 -1.296 1.00 0.00 C ATOM 565 C PRO A 40 8.512 -1.244 -1.732 1.00 0.00 C ATOM 566 O PRO A 40 8.543 -1.602 -2.908 1.00 0.00 O ATOM 567 CB PRO A 40 8.348 0.665 -0.079 1.00 0.00 C ATOM 568 CG PRO A 40 7.596 0.154 1.122 1.00 0.00 C ATOM 569 CD PRO A 40 6.438 -0.683 0.619 1.00 0.00 C ATOM 0 HA PRO A 40 7.673 0.624 -2.182 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.408 0.420 -0.009 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.276 1.750 -0.152 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.251 -0.442 1.758 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.233 0.984 1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.605 -1.746 0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.505 -0.423 1.119 1.00 0.00 H new ATOM 577 N ALA A 41 9.082 -1.927 -0.748 1.00 0.00 N ATOM 578 CA ALA A 41 9.958 -3.069 -0.958 1.00 0.00 C ATOM 579 C ALA A 41 10.340 -3.631 0.404 1.00 0.00 C ATOM 580 O ALA A 41 11.496 -3.964 0.664 1.00 0.00 O ATOM 581 CB ALA A 41 11.201 -2.670 -1.742 1.00 0.00 C ATOM 0 H ALA A 41 8.945 -1.697 0.236 1.00 0.00 H new ATOM 0 HA ALA A 41 9.438 -3.827 -1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.837 -3.543 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.907 -2.274 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.750 -1.907 -1.190 1.00 0.00 H new ATOM 587 N ASP A 42 9.344 -3.716 1.275 1.00 0.00 N ATOM 588 CA ASP A 42 9.555 -4.081 2.667 1.00 0.00 C ATOM 589 C ASP A 42 9.499 -5.591 2.836 1.00 0.00 C ATOM 590 O ASP A 42 8.384 -6.149 2.840 1.00 0.00 O ATOM 591 CB ASP A 42 8.497 -3.410 3.549 1.00 0.00 C ATOM 592 CG ASP A 42 8.760 -3.597 5.029 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.658 -2.913 5.566 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.064 -4.411 5.672 1.00 0.00 O ATOM 595 OXT ASP A 42 10.571 -6.215 2.959 1.00 0.00 O ATOM 0 H ASP A 42 8.369 -3.534 1.036 1.00 0.00 H new ATOM 0 HA ASP A 42 10.543 -3.737 2.973 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.465 -2.344 3.322 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.516 -3.817 3.305 1.00 0.00 H new