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 -28:sc= 0.263 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 155:sc= 0.831 (180deg=0.418) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0.839 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0472 USER MOD Single : A 26 TYR OH : rot 165: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 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot -149:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.278 -6.687 8.456 1.00 0.00 N ATOM 11 CA THR A 2 -0.656 -6.594 7.348 1.00 0.00 C ATOM 12 C THR A 2 0.090 -6.420 6.026 1.00 0.00 C ATOM 13 O THR A 2 0.152 -5.322 5.463 1.00 0.00 O ATOM 14 CB THR A 2 -1.638 -5.425 7.560 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.923 -4.258 7.984 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.694 -5.776 8.595 1.00 0.00 C ATOM 0 HA THR A 2 -1.224 -7.523 7.307 1.00 0.00 H new ATOM 0 HB THR A 2 -2.137 -5.227 6.611 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.115 -4.528 8.468 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.372 -4.932 8.723 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.257 -6.647 8.259 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.211 -6.001 9.546 1.00 0.00 H new ATOM 24 N ALA A 3 0.656 -7.514 5.537 1.00 0.00 N ATOM 25 CA ALA A 3 1.477 -7.485 4.339 1.00 0.00 C ATOM 26 C ALA A 3 0.621 -7.440 3.079 1.00 0.00 C ATOM 27 O ALA A 3 -0.511 -7.931 3.059 1.00 0.00 O ATOM 28 CB ALA A 3 2.405 -8.691 4.309 1.00 0.00 C ATOM 0 H ALA A 3 0.559 -8.439 5.957 1.00 0.00 H new ATOM 0 HA ALA A 3 2.078 -6.576 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.015 -8.658 3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.053 -8.674 5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.813 -9.606 4.313 1.00 0.00 H new ATOM 34 N CYS A 4 1.168 -6.840 2.037 1.00 0.00 N ATOM 35 CA CYS A 4 0.489 -6.740 0.756 1.00 0.00 C ATOM 36 C CYS A 4 1.512 -6.720 -0.369 1.00 0.00 C ATOM 37 O CYS A 4 2.629 -6.223 -0.191 1.00 0.00 O ATOM 38 CB CYS A 4 -0.368 -5.474 0.711 1.00 0.00 C ATOM 39 SG CYS A 4 -1.327 -5.268 -0.828 1.00 0.00 S ATOM 0 H CYS A 4 2.092 -6.409 2.054 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.161 -7.606 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.057 -5.486 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.279 -4.607 0.840 1.00 0.00 H new ATOM 44 N SER A 5 1.137 -7.255 -1.518 1.00 0.00 N ATOM 45 CA SER A 5 2.040 -7.302 -2.653 1.00 0.00 C ATOM 46 C SER A 5 1.414 -6.675 -3.890 1.00 0.00 C ATOM 47 O SER A 5 0.338 -7.069 -4.335 1.00 0.00 O ATOM 48 CB SER A 5 2.438 -8.739 -2.960 1.00 0.00 C ATOM 49 OG SER A 5 2.933 -9.395 -1.803 1.00 0.00 O ATOM 0 H SER A 5 0.217 -7.661 -1.689 1.00 0.00 H new ATOM 0 HA SER A 5 2.927 -6.728 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.576 -9.282 -3.348 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.199 -8.749 -3.740 1.00 0.00 H new ATOM 0 HG SER A 5 3.179 -10.316 -2.029 1.00 0.00 H new ATOM 55 N CYS A 6 2.103 -5.699 -4.429 1.00 0.00 N ATOM 56 CA CYS A 6 1.738 -5.079 -5.690 1.00 0.00 C ATOM 57 C CYS A 6 2.803 -5.418 -6.721 1.00 0.00 C ATOM 58 O CYS A 6 3.638 -4.582 -7.071 1.00 0.00 O ATOM 59 CB CYS A 6 1.620 -3.558 -5.535 1.00 0.00 C ATOM 60 SG CYS A 6 0.317 -3.018 -4.380 1.00 0.00 S ATOM 0 H CYS A 6 2.942 -5.305 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 6 0.768 -5.458 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.577 -3.164 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.426 -3.119 -6.514 1.00 0.00 H new ATOM 65 N GLY A 7 2.794 -6.666 -7.174 1.00 0.00 N ATOM 66 CA GLY A 7 3.822 -7.132 -8.079 1.00 0.00 C ATOM 67 C GLY A 7 5.184 -7.132 -7.421 1.00 0.00 C ATOM 68 O GLY A 7 5.427 -7.890 -6.479 1.00 0.00 O ATOM 0 H GLY A 7 2.091 -7.363 -6.929 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.581 -8.140 -8.417 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.845 -6.496 -8.964 1.00 0.00 H new ATOM 72 N ASN A 8 6.061 -6.264 -7.891 1.00 0.00 N ATOM 73 CA ASN A 8 7.400 -6.154 -7.330 1.00 0.00 C ATOM 74 C ASN A 8 7.373 -5.304 -6.061 1.00 0.00 C ATOM 75 O ASN A 8 8.236 -5.432 -5.194 1.00 0.00 O ATOM 76 CB ASN A 8 8.355 -5.546 -8.361 1.00 0.00 C ATOM 77 CG ASN A 8 9.802 -5.565 -7.907 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.217 -6.437 -7.139 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.588 -4.616 -8.393 1.00 0.00 N ATOM 0 H ASN A 8 5.872 -5.623 -8.661 1.00 0.00 H new ATOM 0 HA ASN A 8 7.756 -7.151 -7.071 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.266 -6.094 -9.299 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.056 -4.517 -8.564 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.574 -4.589 -8.135 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.207 -3.913 -9.026 1.00 0.00 H new ATOM 86 N SER A 9 6.359 -4.458 -5.940 1.00 0.00 N ATOM 87 CA SER A 9 6.238 -3.572 -4.791 1.00 0.00 C ATOM 88 C SER A 9 5.567 -4.300 -3.630 1.00 0.00 C ATOM 89 O SER A 9 4.363 -4.526 -3.643 1.00 0.00 O ATOM 90 CB SER A 9 5.428 -2.333 -5.177 1.00 0.00 C ATOM 91 OG SER A 9 5.925 -1.754 -6.374 1.00 0.00 O ATOM 0 H SER A 9 5.608 -4.367 -6.624 1.00 0.00 H new ATOM 0 HA SER A 9 7.234 -3.262 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.381 -2.605 -5.308 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.469 -1.601 -4.370 1.00 0.00 H new ATOM 0 HG SER A 9 5.391 -0.965 -6.602 1.00 0.00 H new ATOM 97 N LYS A 10 6.345 -4.676 -2.629 1.00 0.00 N ATOM 98 CA LYS A 10 5.807 -5.400 -1.484 1.00 0.00 C ATOM 99 C LYS A 10 5.967 -4.583 -0.210 1.00 0.00 C ATOM 100 O LYS A 10 7.013 -3.982 0.021 1.00 0.00 O ATOM 101 CB LYS A 10 6.489 -6.764 -1.338 1.00 0.00 C ATOM 102 CG LYS A 10 6.179 -7.726 -2.476 1.00 0.00 C ATOM 103 CD LYS A 10 6.854 -9.070 -2.268 1.00 0.00 C ATOM 104 CE LYS A 10 6.453 -10.069 -3.343 1.00 0.00 C ATOM 105 NZ LYS A 10 6.825 -9.608 -4.711 1.00 0.00 N ATOM 0 H LYS A 10 7.348 -4.494 -2.583 1.00 0.00 H new ATOM 0 HA LYS A 10 4.743 -5.566 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.568 -6.617 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.179 -7.217 -0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.101 -7.867 -2.551 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.510 -7.293 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.936 -8.940 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.588 -9.464 -1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.932 -11.027 -3.142 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.377 -10.235 -3.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.935 -10.431 -5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.078 -8.988 -5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.722 -9.083 -4.669 1.00 0.00 H new ATOM 119 N GLY A 11 4.926 -4.557 0.608 1.00 0.00 N ATOM 120 CA GLY A 11 4.961 -3.767 1.820 1.00 0.00 C ATOM 121 C GLY A 11 3.750 -3.992 2.697 1.00 0.00 C ATOM 122 O GLY A 11 3.283 -5.123 2.838 1.00 0.00 O ATOM 0 H GLY A 11 4.057 -5.069 0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.862 -4.011 2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.024 -2.711 1.559 1.00 0.00 H new ATOM 126 N ILE A 12 3.213 -2.914 3.252 1.00 0.00 N ATOM 127 CA ILE A 12 2.161 -3.015 4.255 1.00 0.00 C ATOM 128 C ILE A 12 0.914 -2.266 3.804 1.00 0.00 C ATOM 129 O ILE A 12 0.999 -1.132 3.329 1.00 0.00 O ATOM 130 CB ILE A 12 2.635 -2.441 5.615 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.889 -3.176 6.109 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.524 -2.517 6.656 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.686 -4.660 6.338 1.00 0.00 C ATOM 0 H ILE A 12 3.489 -1.959 3.025 1.00 0.00 H new ATOM 0 HA ILE A 12 1.924 -4.072 4.377 1.00 0.00 H new ATOM 0 HB ILE A 12 2.889 -1.392 5.466 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.689 -3.038 5.381 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.223 -2.718 7.040 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.882 -2.108 7.601 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.665 -1.941 6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.230 -3.557 6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.618 -5.105 6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.910 -4.810 7.089 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.383 -5.134 5.404 1.00 0.00 H new ATOM 145 N TYR A 13 -0.247 -2.893 3.935 1.00 0.00 N ATOM 146 CA TYR A 13 -1.481 -2.217 3.585 1.00 0.00 C ATOM 147 C TYR A 13 -2.128 -1.644 4.834 1.00 0.00 C ATOM 148 O TYR A 13 -2.155 -2.278 5.891 1.00 0.00 O ATOM 149 CB TYR A 13 -2.449 -3.134 2.816 1.00 0.00 C ATOM 150 CG TYR A 13 -3.325 -4.035 3.659 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.888 -5.289 4.064 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.608 -3.637 4.024 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.702 -6.122 4.809 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.423 -4.461 4.774 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.966 -5.702 5.164 1.00 0.00 C ATOM 156 OH TYR A 13 -5.782 -6.528 5.900 1.00 0.00 O ATOM 0 H TYR A 13 -0.357 -3.849 4.274 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.237 -1.397 2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.094 -2.510 2.197 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.865 -3.758 2.140 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.896 -5.619 3.793 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.972 -2.668 3.715 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.349 -7.097 5.111 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.414 -4.135 5.054 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.638 -6.080 6.066 1.00 0.00 H new ATOM 166 N TRP A 14 -2.615 -0.429 4.702 1.00 0.00 N ATOM 167 CA TRP A 14 -3.259 0.280 5.787 1.00 0.00 C ATOM 168 C TRP A 14 -4.761 0.174 5.595 1.00 0.00 C ATOM 169 O TRP A 14 -5.220 -0.104 4.489 1.00 0.00 O ATOM 170 CB TRP A 14 -2.831 1.758 5.791 1.00 0.00 C ATOM 171 CG TRP A 14 -1.345 1.975 5.942 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.347 1.316 5.277 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.690 2.936 6.788 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.882 1.779 5.679 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.698 2.777 6.601 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.137 3.905 7.696 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.637 3.549 7.279 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.201 4.672 8.367 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.170 4.491 8.154 1.00 0.00 C ATOM 0 H TRP A 14 -2.575 0.099 3.830 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.968 -0.158 6.742 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.161 2.222 4.862 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.345 2.271 6.604 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.504 0.542 4.541 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.783 1.437 5.346 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.193 4.051 7.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.696 3.409 7.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.534 5.423 9.067 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.874 5.108 8.692 1.00 0.00 H new ATOM 190 N PHE A 15 -5.523 0.370 6.654 1.00 0.00 N ATOM 191 CA PHE A 15 -6.973 0.343 6.544 1.00 0.00 C ATOM 192 C PHE A 15 -7.477 1.696 6.051 1.00 0.00 C ATOM 193 O PHE A 15 -6.715 2.445 5.440 1.00 0.00 O ATOM 194 CB PHE A 15 -7.605 -0.054 7.883 1.00 0.00 C ATOM 195 CG PHE A 15 -7.149 -1.399 8.364 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.499 -2.547 7.670 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.370 -1.520 9.503 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.081 -3.790 8.101 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.949 -2.762 9.939 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.305 -3.897 9.237 1.00 0.00 C ATOM 0 H PHE A 15 -5.168 0.548 7.594 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.269 -0.411 5.814 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.359 0.698 8.633 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.690 -0.058 7.780 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.107 -2.468 6.781 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.089 -0.636 10.055 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.361 -4.676 7.551 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.342 -2.845 10.828 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.976 -4.868 9.577 1.00 0.00 H new ATOM 210 N TYR A 16 -8.747 2.000 6.284 1.00 0.00 N ATOM 211 CA TYR A 16 -9.342 3.251 5.815 1.00 0.00 C ATOM 212 C TYR A 16 -8.646 4.493 6.382 1.00 0.00 C ATOM 213 O TYR A 16 -9.041 5.032 7.438 1.00 0.00 O ATOM 214 CB TYR A 16 -10.839 3.281 6.126 1.00 0.00 C ATOM 215 CG TYR A 16 -11.664 2.592 5.064 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.898 1.222 5.107 1.00 0.00 C ATOM 217 CD2 TYR A 16 -12.191 3.315 4.002 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.639 0.598 4.121 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.928 2.698 3.013 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.149 1.340 3.077 1.00 0.00 C ATOM 221 OH TYR A 16 -13.878 0.722 2.087 1.00 0.00 O ATOM 0 H TYR A 16 -9.390 1.397 6.797 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.200 3.282 4.735 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.017 2.801 7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.166 4.316 6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.496 0.638 5.921 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.021 4.380 3.950 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.818 -0.466 4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.329 3.276 2.194 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.165 1.388 1.428 1.00 0.00 H new ATOM 231 N ARG A 17 -7.598 4.919 5.658 1.00 0.00 N ATOM 232 CA ARG A 17 -6.867 6.146 5.941 1.00 0.00 C ATOM 233 C ARG A 17 -6.406 6.740 4.619 1.00 0.00 C ATOM 234 O ARG A 17 -5.405 6.297 4.054 1.00 0.00 O ATOM 235 CB ARG A 17 -5.651 5.884 6.842 1.00 0.00 C ATOM 236 CG ARG A 17 -6.007 5.457 8.258 1.00 0.00 C ATOM 237 CD ARG A 17 -4.773 5.279 9.126 1.00 0.00 C ATOM 238 NE ARG A 17 -4.030 6.526 9.296 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.033 7.247 10.423 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.770 6.866 11.466 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.315 8.358 10.503 1.00 0.00 N ATOM 0 H ARG A 17 -7.237 4.409 4.852 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.524 6.836 6.470 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.034 5.110 6.385 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.045 6.789 6.888 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.662 6.203 8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.565 4.521 8.225 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.071 4.900 10.104 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.122 4.529 8.678 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.477 6.866 8.510 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.337 6.020 11.408 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.767 7.421 12.322 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.759 8.665 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.318 8.907 11.363 1.00 0.00 H new ATOM 255 N PRO A 18 -7.137 7.734 4.095 1.00 0.00 N ATOM 256 CA PRO A 18 -6.894 8.286 2.751 1.00 0.00 C ATOM 257 C PRO A 18 -5.506 8.906 2.583 1.00 0.00 C ATOM 258 O PRO A 18 -5.068 9.159 1.440 1.00 0.00 O ATOM 259 CB PRO A 18 -7.978 9.360 2.601 1.00 0.00 C ATOM 260 CG PRO A 18 -8.409 9.676 3.991 1.00 0.00 C ATOM 261 CD PRO A 18 -8.264 8.401 4.765 1.00 0.00 C ATOM 0 HA PRO A 18 -6.932 7.502 1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.588 10.245 2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.813 8.996 2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.793 10.466 4.421 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.440 10.029 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.053 8.590 5.818 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.172 7.799 4.724 1.00 0.00 H new ATOM 269 N SER A 19 -4.817 9.137 3.708 1.00 0.00 N ATOM 270 CA SER A 19 -3.508 9.761 3.670 1.00 0.00 C ATOM 271 C SER A 19 -2.423 8.803 4.152 1.00 0.00 C ATOM 272 O SER A 19 -2.115 8.741 5.344 1.00 0.00 O ATOM 273 CB SER A 19 -3.519 11.035 4.512 1.00 0.00 C ATOM 274 OG SER A 19 -4.547 11.910 4.072 1.00 0.00 O ATOM 0 H SER A 19 -5.149 8.900 4.643 1.00 0.00 H new ATOM 0 HA SER A 19 -3.279 10.020 2.636 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.671 10.784 5.562 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.553 11.534 4.441 1.00 0.00 H new ATOM 0 HG SER A 19 -4.543 12.721 4.622 1.00 0.00 H new ATOM 280 N CYS A 20 -1.872 8.035 3.223 1.00 0.00 N ATOM 281 CA CYS A 20 -0.729 7.189 3.514 1.00 0.00 C ATOM 282 C CYS A 20 0.552 7.992 3.326 1.00 0.00 C ATOM 283 O CYS A 20 0.678 8.746 2.357 1.00 0.00 O ATOM 284 CB CYS A 20 -0.720 5.952 2.603 1.00 0.00 C ATOM 285 SG CYS A 20 0.723 4.850 2.838 1.00 0.00 S ATOM 0 H CYS A 20 -2.201 7.982 2.259 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.796 6.846 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.631 5.380 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.745 6.281 1.564 1.00 0.00 H new ATOM 290 N PRO A 21 1.502 7.872 4.263 1.00 0.00 N ATOM 291 CA PRO A 21 2.785 8.564 4.182 1.00 0.00 C ATOM 292 C PRO A 21 3.687 7.928 3.127 1.00 0.00 C ATOM 293 O PRO A 21 4.600 7.171 3.453 1.00 0.00 O ATOM 294 CB PRO A 21 3.385 8.396 5.591 1.00 0.00 C ATOM 295 CG PRO A 21 2.300 7.794 6.428 1.00 0.00 C ATOM 296 CD PRO A 21 1.402 7.059 5.479 1.00 0.00 C ATOM 0 HA PRO A 21 2.679 9.609 3.890 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.264 7.751 5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.705 9.356 5.997 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.714 7.117 7.175 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.750 8.566 6.967 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.737 6.035 5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.378 7.003 5.848 1.00 0.00 H new ATOM 304 N THR A 22 3.439 8.263 1.866 1.00 0.00 N ATOM 305 CA THR A 22 4.103 7.615 0.741 1.00 0.00 C ATOM 306 C THR A 22 5.522 8.136 0.517 1.00 0.00 C ATOM 307 O THR A 22 6.128 7.888 -0.525 1.00 0.00 O ATOM 308 CB THR A 22 3.279 7.796 -0.549 1.00 0.00 C ATOM 309 OG1 THR A 22 2.741 9.125 -0.600 1.00 0.00 O ATOM 310 CG2 THR A 22 2.147 6.782 -0.613 1.00 0.00 C ATOM 0 H THR A 22 2.775 8.988 1.595 1.00 0.00 H new ATOM 0 HA THR A 22 4.175 6.556 0.990 1.00 0.00 H new ATOM 0 HB THR A 22 3.937 7.636 -1.403 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.220 9.236 -1.422 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.579 6.928 -1.532 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.561 5.774 -0.599 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.489 6.916 0.246 1.00 0.00 H new ATOM 318 N ASP A 23 6.052 8.839 1.508 1.00 0.00 N ATOM 319 CA ASP A 23 7.424 9.325 1.456 1.00 0.00 C ATOM 320 C ASP A 23 8.321 8.410 2.278 1.00 0.00 C ATOM 321 O ASP A 23 9.401 8.798 2.718 1.00 0.00 O ATOM 322 CB ASP A 23 7.515 10.761 1.982 1.00 0.00 C ATOM 323 CG ASP A 23 6.685 11.730 1.166 1.00 0.00 C ATOM 324 OD1 ASP A 23 7.105 12.088 0.045 1.00 0.00 O ATOM 325 OD2 ASP A 23 5.598 12.121 1.630 1.00 0.00 O ATOM 0 H ASP A 23 5.550 9.086 2.361 1.00 0.00 H new ATOM 0 HA ASP A 23 7.755 9.322 0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.182 10.786 3.020 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.556 11.083 1.973 1.00 0.00 H new ATOM 330 N ARG A 24 7.853 7.186 2.480 1.00 0.00 N ATOM 331 CA ARG A 24 8.576 6.206 3.278 1.00 0.00 C ATOM 332 C ARG A 24 9.068 5.055 2.411 1.00 0.00 C ATOM 333 O ARG A 24 9.030 3.893 2.818 1.00 0.00 O ATOM 334 CB ARG A 24 7.677 5.670 4.389 1.00 0.00 C ATOM 335 CG ARG A 24 7.200 6.743 5.349 1.00 0.00 C ATOM 336 CD ARG A 24 6.203 6.186 6.351 1.00 0.00 C ATOM 337 NE ARG A 24 6.775 5.098 7.136 1.00 0.00 N ATOM 338 CZ ARG A 24 7.087 5.199 8.423 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.946 6.358 9.057 1.00 0.00 N ATOM 340 NH2 ARG A 24 7.559 4.143 9.066 1.00 0.00 N ATOM 0 H ARG A 24 6.970 6.847 2.099 1.00 0.00 H new ATOM 0 HA ARG A 24 9.442 6.699 3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.811 5.182 3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.219 4.907 4.948 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.054 7.165 5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.739 7.556 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.875 6.983 7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.319 5.828 5.824 1.00 0.00 H new ATOM 0 HE ARG A 24 6.945 4.207 6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.597 7.175 8.555 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.187 6.431 10.045 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.681 3.258 8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.801 4.214 10.054 1.00 0.00 H new ATOM 354 N GLY A 25 9.490 5.379 1.199 1.00 0.00 N ATOM 355 CA GLY A 25 10.023 4.373 0.304 1.00 0.00 C ATOM 356 C GLY A 25 8.946 3.693 -0.516 1.00 0.00 C ATOM 357 O GLY A 25 9.260 3.042 -1.535 1.00 0.00 O ATOM 0 H GLY A 25 9.473 6.325 0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.747 4.836 -0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.560 3.623 0.885 1.00 0.00 H new ATOM 361 N TYR A 26 7.682 3.852 -0.068 1.00 0.00 N ATOM 362 CA TYR A 26 6.536 3.215 -0.717 1.00 0.00 C ATOM 363 C TYR A 26 6.543 3.474 -2.218 1.00 0.00 C ATOM 364 O TYR A 26 6.496 4.622 -2.661 1.00 0.00 O ATOM 365 CB TYR A 26 5.217 3.712 -0.115 1.00 0.00 C ATOM 366 CG TYR A 26 5.058 3.433 1.366 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.414 2.208 1.911 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.545 4.401 2.215 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.262 1.956 3.263 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.389 4.157 3.566 1.00 0.00 C ATOM 371 CZ TYR A 26 4.749 2.935 4.085 1.00 0.00 C ATOM 372 OH TYR A 26 4.592 2.691 5.430 1.00 0.00 O ATOM 0 H TYR A 26 7.438 4.420 0.744 1.00 0.00 H new ATOM 0 HA TYR A 26 6.620 2.142 -0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.139 4.787 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.390 3.247 -0.650 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.817 1.438 1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.262 5.363 1.814 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.544 0.997 3.672 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.986 4.923 4.212 1.00 0.00 H new ATOM 0 HH TYR A 26 4.449 3.538 5.902 1.00 0.00 H new ATOM 382 N THR A 27 6.609 2.400 -2.990 1.00 0.00 N ATOM 383 CA THR A 27 6.693 2.500 -4.434 1.00 0.00 C ATOM 384 C THR A 27 5.306 2.384 -5.062 1.00 0.00 C ATOM 385 O THR A 27 5.022 2.991 -6.098 1.00 0.00 O ATOM 386 CB THR A 27 7.623 1.404 -4.993 1.00 0.00 C ATOM 387 OG1 THR A 27 8.844 1.386 -4.237 1.00 0.00 O ATOM 388 CG2 THR A 27 7.940 1.639 -6.465 1.00 0.00 C ATOM 0 H THR A 27 6.606 1.444 -2.635 1.00 0.00 H new ATOM 0 HA THR A 27 7.107 3.476 -4.687 1.00 0.00 H new ATOM 0 HB THR A 27 7.111 0.446 -4.906 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.436 0.689 -4.589 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.597 0.848 -6.826 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.015 1.634 -7.042 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.435 2.603 -6.581 1.00 0.00 H new ATOM 396 N GLY A 28 4.437 1.622 -4.416 1.00 0.00 N ATOM 397 CA GLY A 28 3.089 1.456 -4.911 1.00 0.00 C ATOM 398 C GLY A 28 2.037 1.743 -3.858 1.00 0.00 C ATOM 399 O GLY A 28 2.249 1.492 -2.668 1.00 0.00 O ATOM 0 H GLY A 28 4.643 1.115 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.935 2.119 -5.762 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.963 0.436 -5.275 1.00 0.00 H new ATOM 403 N SER A 29 0.912 2.282 -4.298 1.00 0.00 N ATOM 404 CA SER A 29 -0.223 2.520 -3.429 1.00 0.00 C ATOM 405 C SER A 29 -1.464 1.926 -4.080 1.00 0.00 C ATOM 406 O SER A 29 -2.137 2.568 -4.891 1.00 0.00 O ATOM 407 CB SER A 29 -0.414 4.013 -3.186 1.00 0.00 C ATOM 408 OG SER A 29 -1.262 4.255 -2.076 1.00 0.00 O ATOM 0 H SER A 29 0.762 2.566 -5.266 1.00 0.00 H new ATOM 0 HA SER A 29 -0.048 2.047 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.555 4.481 -3.014 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.838 4.476 -4.077 1.00 0.00 H new ATOM 0 HG SER A 29 -1.363 5.221 -1.946 1.00 0.00 H new ATOM 414 N CYS A 30 -1.736 0.690 -3.730 1.00 0.00 N ATOM 415 CA CYS A 30 -2.804 -0.083 -4.355 1.00 0.00 C ATOM 416 C CYS A 30 -4.013 -0.163 -3.435 1.00 0.00 C ATOM 417 O CYS A 30 -3.895 0.045 -2.233 1.00 0.00 O ATOM 418 CB CYS A 30 -2.300 -1.497 -4.654 1.00 0.00 C ATOM 419 SG CYS A 30 -0.642 -1.550 -5.405 1.00 0.00 S ATOM 0 H CYS A 30 -1.227 0.185 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.099 0.411 -5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.286 -2.070 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.006 -1.989 -5.323 1.00 0.00 H new ATOM 424 N ARG A 31 -5.179 -0.456 -3.990 1.00 0.00 N ATOM 425 CA ARG A 31 -6.363 -0.661 -3.171 1.00 0.00 C ATOM 426 C ARG A 31 -6.420 -2.104 -2.694 1.00 0.00 C ATOM 427 O ARG A 31 -6.227 -3.036 -3.477 1.00 0.00 O ATOM 428 CB ARG A 31 -7.640 -0.311 -3.950 1.00 0.00 C ATOM 429 CG ARG A 31 -8.930 -0.664 -3.210 1.00 0.00 C ATOM 430 CD ARG A 31 -9.069 0.115 -1.908 1.00 0.00 C ATOM 431 NE ARG A 31 -10.135 -0.420 -1.058 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.890 0.317 -0.248 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.686 1.627 -0.147 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.847 -0.266 0.460 1.00 0.00 N ATOM 0 H ARG A 31 -5.330 -0.556 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.301 0.001 -2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.639 0.756 -4.170 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.626 -0.834 -4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.786 -0.454 -3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.946 -1.733 -2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.124 0.086 -1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.275 1.162 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.310 -1.424 -1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.948 2.072 -0.692 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.268 2.187 0.476 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.999 -1.271 0.381 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.431 0.291 1.084 1.00 0.00 H new ATOM 448 N TYR A 32 -6.655 -2.282 -1.406 1.00 0.00 N ATOM 449 CA TYR A 32 -6.837 -3.602 -0.839 1.00 0.00 C ATOM 450 C TYR A 32 -8.236 -3.696 -0.258 1.00 0.00 C ATOM 451 O TYR A 32 -8.841 -2.666 0.028 1.00 0.00 O ATOM 452 CB TYR A 32 -5.798 -3.884 0.247 1.00 0.00 C ATOM 453 CG TYR A 32 -5.502 -5.356 0.434 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.555 -5.985 -0.361 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.159 -6.112 1.396 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.269 -7.327 -0.206 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.878 -7.456 1.559 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.933 -8.058 0.753 1.00 0.00 C ATOM 459 OH TYR A 32 -4.644 -9.395 0.912 1.00 0.00 O ATOM 0 H TYR A 32 -6.724 -1.521 -0.730 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.706 -4.347 -1.624 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.873 -3.365 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.150 -3.470 1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.032 -5.415 -1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.900 -5.643 2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.529 -7.800 -0.834 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.395 -8.031 2.313 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.198 -9.766 1.630 1.00 0.00 H new ATOM 469 N PHE A 33 -8.744 -4.898 -0.066 1.00 0.00 N ATOM 470 CA PHE A 33 -10.117 -5.082 0.399 1.00 0.00 C ATOM 471 C PHE A 33 -10.402 -4.306 1.692 1.00 0.00 C ATOM 472 O PHE A 33 -11.530 -3.878 1.927 1.00 0.00 O ATOM 473 CB PHE A 33 -10.396 -6.568 0.603 1.00 0.00 C ATOM 474 CG PHE A 33 -10.136 -7.387 -0.629 1.00 0.00 C ATOM 475 CD1 PHE A 33 -11.029 -7.374 -1.689 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.994 -8.164 -0.730 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.787 -8.121 -2.826 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.746 -8.911 -1.865 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.645 -8.891 -2.914 1.00 0.00 C ATOM 0 H PHE A 33 -8.231 -5.766 -0.223 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.782 -4.683 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.775 -6.940 1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.434 -6.699 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.924 -6.773 -1.626 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.289 -8.186 0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.491 -8.102 -3.645 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.850 -9.510 -1.932 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.454 -9.477 -3.801 1.00 0.00 H new ATOM 489 N LEU A 34 -9.376 -4.099 2.511 1.00 0.00 N ATOM 490 CA LEU A 34 -9.566 -3.447 3.803 1.00 0.00 C ATOM 491 C LEU A 34 -8.970 -2.040 3.833 1.00 0.00 C ATOM 492 O LEU A 34 -9.111 -1.332 4.829 1.00 0.00 O ATOM 493 CB LEU A 34 -8.959 -4.286 4.938 1.00 0.00 C ATOM 494 CG LEU A 34 -9.530 -5.700 5.117 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.049 -5.688 5.024 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.932 -6.660 4.101 1.00 0.00 C ATOM 0 H LEU A 34 -8.414 -4.370 2.307 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.642 -3.362 3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.886 -4.369 4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.091 -3.743 5.874 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.256 -6.050 6.112 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.429 -6.701 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.456 -5.045 5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.351 -5.310 4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.353 -7.655 4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.163 -6.314 3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.851 -6.700 4.231 1.00 0.00 H new ATOM 508 N GLY A 35 -8.310 -1.623 2.755 1.00 0.00 N ATOM 509 CA GLY A 35 -7.729 -0.292 2.745 1.00 0.00 C ATOM 510 C GLY A 35 -6.791 -0.048 1.582 1.00 0.00 C ATOM 511 O GLY A 35 -7.120 -0.340 0.437 1.00 0.00 O ATOM 0 H GLY A 35 -8.169 -2.170 1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.531 0.445 2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.187 -0.134 3.677 1.00 0.00 H new ATOM 515 N THR A 36 -5.617 0.480 1.877 1.00 0.00 N ATOM 516 CA THR A 36 -4.672 0.872 0.846 1.00 0.00 C ATOM 517 C THR A 36 -3.296 0.261 1.092 1.00 0.00 C ATOM 518 O THR A 36 -2.698 0.451 2.148 1.00 0.00 O ATOM 519 CB THR A 36 -4.553 2.407 0.769 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.839 2.977 0.485 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.556 2.828 -0.301 1.00 0.00 C ATOM 0 H THR A 36 -5.293 0.648 2.829 1.00 0.00 H new ATOM 0 HA THR A 36 -5.052 0.496 -0.104 1.00 0.00 H new ATOM 0 HB THR A 36 -4.193 2.771 1.731 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.761 3.953 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.493 3.916 -0.332 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.575 2.414 -0.067 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.885 2.456 -1.271 1.00 0.00 H new ATOM 529 N CYS A 37 -2.807 -0.469 0.108 1.00 0.00 N ATOM 530 CA CYS A 37 -1.516 -1.107 0.178 1.00 0.00 C ATOM 531 C CYS A 37 -0.402 -0.113 -0.105 1.00 0.00 C ATOM 532 O CYS A 37 -0.235 0.336 -1.236 1.00 0.00 O ATOM 533 CB CYS A 37 -1.456 -2.239 -0.843 1.00 0.00 C ATOM 534 SG CYS A 37 -2.512 -3.662 -0.451 1.00 0.00 S ATOM 0 H CYS A 37 -3.303 -0.634 -0.768 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.379 -1.502 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.743 -1.847 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.424 -2.581 -0.928 1.00 0.00 H new ATOM 539 N CYS A 38 0.343 0.233 0.930 1.00 0.00 N ATOM 540 CA CYS A 38 1.516 1.070 0.778 1.00 0.00 C ATOM 541 C CYS A 38 2.742 0.165 0.700 1.00 0.00 C ATOM 542 O CYS A 38 3.255 -0.322 1.719 1.00 0.00 O ATOM 543 CB CYS A 38 1.602 2.055 1.946 1.00 0.00 C ATOM 544 SG CYS A 38 0.078 3.037 2.180 1.00 0.00 S ATOM 0 H CYS A 38 0.153 -0.056 1.890 1.00 0.00 H new ATOM 0 HA CYS A 38 1.460 1.660 -0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.814 1.504 2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.440 2.732 1.780 1.00 0.00 H new ATOM 549 N THR A 39 3.183 -0.094 -0.518 1.00 0.00 N ATOM 550 CA THR A 39 4.154 -1.139 -0.765 1.00 0.00 C ATOM 551 C THR A 39 5.433 -0.616 -1.424 1.00 0.00 C ATOM 552 O THR A 39 5.414 -0.133 -2.554 1.00 0.00 O ATOM 553 CB THR A 39 3.525 -2.230 -1.655 1.00 0.00 C ATOM 554 OG1 THR A 39 2.972 -1.639 -2.840 1.00 0.00 O ATOM 555 CG2 THR A 39 2.429 -2.979 -0.909 1.00 0.00 C ATOM 0 H THR A 39 2.881 0.408 -1.353 1.00 0.00 H new ATOM 0 HA THR A 39 4.436 -1.551 0.204 1.00 0.00 H new ATOM 0 HB THR A 39 4.310 -2.936 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.201 -2.165 -3.138 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.002 -3.742 -1.560 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.851 -3.452 -0.022 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.648 -2.279 -0.611 1.00 0.00 H new ATOM 563 N PRO A 40 6.557 -0.658 -0.702 1.00 0.00 N ATOM 564 CA PRO A 40 7.868 -0.416 -1.270 1.00 0.00 C ATOM 565 C PRO A 40 8.582 -1.721 -1.630 1.00 0.00 C ATOM 566 O PRO A 40 8.475 -2.221 -2.750 1.00 0.00 O ATOM 567 CB PRO A 40 8.597 0.306 -0.130 1.00 0.00 C ATOM 568 CG PRO A 40 7.861 -0.064 1.132 1.00 0.00 C ATOM 569 CD PRO A 40 6.651 -0.883 0.740 1.00 0.00 C ATOM 0 HA PRO A 40 7.830 0.151 -2.200 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.641 -0.002 -0.077 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.590 1.385 -0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.508 -0.634 1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.557 0.832 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.784 -1.939 0.976 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.753 -0.551 1.260 1.00 0.00 H new ATOM 577 N ALA A 41 9.271 -2.272 -0.641 1.00 0.00 N ATOM 578 CA ALA A 41 9.952 -3.554 -0.739 1.00 0.00 C ATOM 579 C ALA A 41 10.395 -3.951 0.660 1.00 0.00 C ATOM 580 O ALA A 41 11.422 -4.603 0.852 1.00 0.00 O ATOM 581 CB ALA A 41 11.145 -3.472 -1.682 1.00 0.00 C ATOM 0 H ALA A 41 9.374 -1.830 0.272 1.00 0.00 H new ATOM 0 HA ALA A 41 9.276 -4.304 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.634 -4.445 -1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.804 -3.182 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.852 -2.730 -1.311 1.00 0.00 H new ATOM 587 N ASP A 42 9.588 -3.546 1.634 1.00 0.00 N ATOM 588 CA ASP A 42 9.945 -3.639 3.043 1.00 0.00 C ATOM 589 C ASP A 42 8.686 -3.788 3.878 1.00 0.00 C ATOM 590 O ASP A 42 7.863 -2.844 3.872 1.00 0.00 O ATOM 591 CB ASP A 42 10.707 -2.381 3.480 1.00 0.00 C ATOM 592 CG ASP A 42 11.085 -2.390 4.951 1.00 0.00 C ATOM 593 OD1 ASP A 42 10.239 -2.027 5.798 1.00 0.00 O ATOM 594 OD2 ASP A 42 12.242 -2.733 5.269 1.00 0.00 O ATOM 595 OXT ASP A 42 8.524 -4.838 4.530 1.00 0.00 O ATOM 0 H ASP A 42 8.666 -3.143 1.467 1.00 0.00 H new ATOM 0 HA ASP A 42 10.585 -4.509 3.190 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.612 -2.286 2.880 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.094 -1.503 3.275 1.00 0.00 H new