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 Set 1.1: A 9 SER OG : rot -112:sc= 0.694 USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= 0.794 USER MOD Single : A 2 THR OG1 : rot -16:sc= 0.298 USER MOD Single : A 5 SER OG : rot 180:sc= -0.809 USER MOD Single : A 8 ASN : amide:sc= 0.27 K(o=0.27,f=-4.3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 120:sc=0.000174 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.828 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 80:sc= 1.4 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 111:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.715 -6.604 8.354 1.00 0.00 N ATOM 11 CA THR A 2 -0.283 -6.604 7.298 1.00 0.00 C ATOM 12 C THR A 2 0.378 -6.435 5.932 1.00 0.00 C ATOM 13 O THR A 2 0.278 -5.380 5.295 1.00 0.00 O ATOM 14 CB THR A 2 -1.307 -5.486 7.537 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.656 -4.371 8.166 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.456 -5.979 8.405 1.00 0.00 C ATOM 0 HA THR A 2 -0.800 -7.563 7.312 1.00 0.00 H new ATOM 0 HB THR A 2 -1.719 -5.175 6.577 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.209 -4.658 8.527 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.168 -5.169 8.560 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.955 -6.811 7.909 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.068 -6.310 9.368 1.00 0.00 H new ATOM 24 N ALA A 3 1.054 -7.488 5.496 1.00 0.00 N ATOM 25 CA ALA A 3 1.826 -7.458 4.267 1.00 0.00 C ATOM 26 C ALA A 3 0.926 -7.492 3.039 1.00 0.00 C ATOM 27 O ALA A 3 -0.011 -8.290 2.952 1.00 0.00 O ATOM 28 CB ALA A 3 2.814 -8.615 4.231 1.00 0.00 C ATOM 0 H ALA A 3 1.082 -8.383 5.984 1.00 0.00 H new ATOM 0 HA ALA A 3 2.380 -6.519 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.385 -8.578 3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.495 -8.539 5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.271 -9.559 4.285 1.00 0.00 H new ATOM 34 N CYS A 4 1.217 -6.617 2.096 1.00 0.00 N ATOM 35 CA CYS A 4 0.492 -6.571 0.839 1.00 0.00 C ATOM 36 C CYS A 4 1.482 -6.462 -0.308 1.00 0.00 C ATOM 37 O CYS A 4 2.580 -5.931 -0.131 1.00 0.00 O ATOM 38 CB CYS A 4 -0.479 -5.386 0.819 1.00 0.00 C ATOM 39 SG CYS A 4 -1.500 -5.282 -0.689 1.00 0.00 S ATOM 0 H CYS A 4 1.958 -5.921 2.178 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.090 -7.486 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.137 -5.455 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.090 -4.462 0.923 1.00 0.00 H new ATOM 44 N SER A 5 1.106 -6.973 -1.471 1.00 0.00 N ATOM 45 CA SER A 5 1.993 -6.958 -2.616 1.00 0.00 C ATOM 46 C SER A 5 1.290 -6.425 -3.860 1.00 0.00 C ATOM 47 O SER A 5 0.137 -6.765 -4.143 1.00 0.00 O ATOM 48 CB SER A 5 2.536 -8.366 -2.885 1.00 0.00 C ATOM 49 OG SER A 5 3.153 -8.910 -1.729 1.00 0.00 O ATOM 0 H SER A 5 0.196 -7.401 -1.643 1.00 0.00 H new ATOM 0 HA SER A 5 2.822 -6.290 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.723 -9.017 -3.206 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.257 -8.330 -3.702 1.00 0.00 H new ATOM 0 HG SER A 5 3.488 -9.809 -1.929 1.00 0.00 H new ATOM 55 N CYS A 6 1.995 -5.569 -4.575 1.00 0.00 N ATOM 56 CA CYS A 6 1.571 -5.089 -5.878 1.00 0.00 C ATOM 57 C CYS A 6 2.610 -5.515 -6.909 1.00 0.00 C ATOM 58 O CYS A 6 3.588 -4.805 -7.168 1.00 0.00 O ATOM 59 CB CYS A 6 1.411 -3.563 -5.871 1.00 0.00 C ATOM 60 SG CYS A 6 0.196 -2.948 -4.654 1.00 0.00 S ATOM 0 H CYS A 6 2.887 -5.183 -4.265 1.00 0.00 H new ATOM 0 HA CYS A 6 0.601 -5.518 -6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.379 -3.108 -5.664 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.111 -3.235 -6.866 1.00 0.00 H new ATOM 65 N GLY A 7 2.421 -6.707 -7.456 1.00 0.00 N ATOM 66 CA GLY A 7 3.412 -7.277 -8.341 1.00 0.00 C ATOM 67 C GLY A 7 4.644 -7.699 -7.569 1.00 0.00 C ATOM 68 O GLY A 7 4.598 -8.652 -6.791 1.00 0.00 O ATOM 0 H GLY A 7 1.598 -7.289 -7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.990 -8.138 -8.860 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.687 -6.548 -9.103 1.00 0.00 H new ATOM 72 N ASN A 8 5.738 -6.973 -7.755 1.00 0.00 N ATOM 73 CA ASN A 8 6.963 -7.244 -7.018 1.00 0.00 C ATOM 74 C ASN A 8 7.144 -6.219 -5.902 1.00 0.00 C ATOM 75 O ASN A 8 8.065 -6.325 -5.092 1.00 0.00 O ATOM 76 CB ASN A 8 8.183 -7.239 -7.952 1.00 0.00 C ATOM 77 CG ASN A 8 8.460 -5.879 -8.572 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.545 -5.099 -8.842 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.728 -5.582 -8.798 1.00 0.00 N ATOM 0 H ASN A 8 5.802 -6.193 -8.409 1.00 0.00 H new ATOM 0 HA ASN A 8 6.881 -8.237 -6.576 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.061 -7.561 -7.393 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.026 -7.968 -8.747 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.976 -4.682 -9.209 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.459 -6.253 -8.561 1.00 0.00 H new ATOM 86 N SER A 9 6.260 -5.226 -5.859 1.00 0.00 N ATOM 87 CA SER A 9 6.313 -4.209 -4.818 1.00 0.00 C ATOM 88 C SER A 9 5.617 -4.743 -3.571 1.00 0.00 C ATOM 89 O SER A 9 4.487 -5.211 -3.643 1.00 0.00 O ATOM 90 CB SER A 9 5.642 -2.921 -5.307 1.00 0.00 C ATOM 91 OG SER A 9 5.849 -1.849 -4.400 1.00 0.00 O ATOM 0 H SER A 9 5.502 -5.106 -6.531 1.00 0.00 H new ATOM 0 HA SER A 9 7.350 -3.977 -4.577 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.039 -2.652 -6.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.573 -3.092 -5.432 1.00 0.00 H new ATOM 0 HG SER A 9 4.998 -1.610 -3.977 1.00 0.00 H new ATOM 97 N LYS A 10 6.293 -4.695 -2.432 1.00 0.00 N ATOM 98 CA LYS A 10 5.761 -5.309 -1.219 1.00 0.00 C ATOM 99 C LYS A 10 5.880 -4.370 -0.032 1.00 0.00 C ATOM 100 O LYS A 10 6.841 -3.612 0.075 1.00 0.00 O ATOM 101 CB LYS A 10 6.491 -6.621 -0.931 1.00 0.00 C ATOM 102 CG LYS A 10 6.250 -7.686 -1.987 1.00 0.00 C ATOM 103 CD LYS A 10 7.092 -8.922 -1.742 1.00 0.00 C ATOM 104 CE LYS A 10 6.860 -9.963 -2.822 1.00 0.00 C ATOM 105 NZ LYS A 10 7.814 -11.094 -2.708 1.00 0.00 N ATOM 0 H LYS A 10 7.201 -4.243 -2.320 1.00 0.00 H new ATOM 0 HA LYS A 10 4.703 -5.517 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.561 -6.425 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.171 -7.002 0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.195 -7.960 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.479 -7.280 -2.972 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.147 -8.648 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.849 -9.344 -0.767 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.839 -10.339 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.962 -9.499 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.625 -11.785 -3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.787 -10.738 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.700 -11.553 -1.782 1.00 0.00 H new ATOM 119 N GLY A 11 4.894 -4.412 0.848 1.00 0.00 N ATOM 120 CA GLY A 11 4.908 -3.557 2.012 1.00 0.00 C ATOM 121 C GLY A 11 3.735 -3.814 2.928 1.00 0.00 C ATOM 122 O GLY A 11 3.384 -4.965 3.188 1.00 0.00 O ATOM 0 H GLY A 11 4.082 -5.025 0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.836 -3.712 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.896 -2.514 1.694 1.00 0.00 H new ATOM 126 N ILE A 12 3.106 -2.741 3.388 1.00 0.00 N ATOM 127 CA ILE A 12 2.050 -2.834 4.389 1.00 0.00 C ATOM 128 C ILE A 12 0.799 -2.118 3.900 1.00 0.00 C ATOM 129 O ILE A 12 0.885 -1.012 3.364 1.00 0.00 O ATOM 130 CB ILE A 12 2.502 -2.200 5.730 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.720 -2.936 6.299 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.367 -2.187 6.748 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.469 -4.393 6.621 1.00 0.00 C ATOM 0 H ILE A 12 3.310 -1.790 3.082 1.00 0.00 H new ATOM 0 HA ILE A 12 1.833 -3.890 4.549 1.00 0.00 H new ATOM 0 HB ILE A 12 2.785 -1.167 5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.538 -2.870 5.582 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.048 -2.426 7.205 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.717 -1.736 7.677 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.532 -1.607 6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.040 -3.209 6.941 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.380 -4.840 7.018 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.674 -4.470 7.363 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.172 -4.920 5.714 1.00 0.00 H new ATOM 145 N TYR A 13 -0.363 -2.740 4.063 1.00 0.00 N ATOM 146 CA TYR A 13 -1.604 -2.078 3.696 1.00 0.00 C ATOM 147 C TYR A 13 -2.292 -1.539 4.939 1.00 0.00 C ATOM 148 O TYR A 13 -2.242 -2.145 6.009 1.00 0.00 O ATOM 149 CB TYR A 13 -2.538 -2.993 2.890 1.00 0.00 C ATOM 150 CG TYR A 13 -3.261 -4.059 3.679 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.638 -5.259 3.997 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.582 -3.876 4.080 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.303 -6.244 4.695 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.251 -4.859 4.783 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.606 -6.040 5.086 1.00 0.00 C ATOM 156 OH TYR A 13 -5.269 -7.025 5.777 1.00 0.00 O ATOM 0 H TYR A 13 -0.470 -3.682 4.439 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.356 -1.243 3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.281 -2.372 2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.953 -3.480 2.110 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.615 -5.423 3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.090 -2.954 3.838 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.804 -7.171 4.934 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.274 -4.704 5.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.552 -6.679 6.649 1.00 0.00 H new ATOM 166 N TRP A 14 -2.917 -0.390 4.788 1.00 0.00 N ATOM 167 CA TRP A 14 -3.507 0.323 5.904 1.00 0.00 C ATOM 168 C TRP A 14 -5.024 0.258 5.822 1.00 0.00 C ATOM 169 O TRP A 14 -5.602 0.428 4.746 1.00 0.00 O ATOM 170 CB TRP A 14 -3.026 1.776 5.897 1.00 0.00 C ATOM 171 CG TRP A 14 -1.549 1.921 6.127 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.542 1.456 5.329 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.917 2.584 7.226 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.676 1.772 5.874 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.476 2.473 7.034 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.388 3.265 8.351 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.395 3.005 7.932 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.473 3.796 9.239 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.906 3.668 9.024 1.00 0.00 C ATOM 0 H TRP A 14 -3.031 0.077 3.888 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.195 -0.145 6.838 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.283 2.230 4.940 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.562 2.331 6.667 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.685 0.918 4.404 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.584 1.525 5.480 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.449 3.374 8.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.458 2.898 7.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.827 4.319 10.115 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.595 4.101 9.734 1.00 0.00 H new ATOM 190 N PHE A 15 -5.663 0.031 6.958 1.00 0.00 N ATOM 191 CA PHE A 15 -7.102 -0.171 6.996 1.00 0.00 C ATOM 192 C PHE A 15 -7.829 1.162 6.898 1.00 0.00 C ATOM 193 O PHE A 15 -7.612 2.054 7.719 1.00 0.00 O ATOM 194 CB PHE A 15 -7.506 -0.888 8.286 1.00 0.00 C ATOM 195 CG PHE A 15 -6.945 -2.277 8.415 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.572 -3.346 7.800 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.799 -2.513 9.158 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.066 -4.626 7.921 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.288 -3.790 9.281 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.924 -4.849 8.662 1.00 0.00 C ATOM 0 H PHE A 15 -5.206 -0.018 7.869 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.383 -0.790 6.144 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.177 -0.294 9.138 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.594 -0.940 8.335 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.467 -3.178 7.219 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.300 -1.689 9.646 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.565 -5.452 7.435 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.393 -3.961 9.860 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.528 -5.849 8.758 1.00 0.00 H new ATOM 210 N TYR A 16 -8.683 1.270 5.873 1.00 0.00 N ATOM 211 CA TYR A 16 -9.452 2.485 5.551 1.00 0.00 C ATOM 212 C TYR A 16 -8.592 3.758 5.532 1.00 0.00 C ATOM 213 O TYR A 16 -9.132 4.881 5.626 1.00 0.00 O ATOM 214 CB TYR A 16 -10.680 2.655 6.472 1.00 0.00 C ATOM 215 CG TYR A 16 -10.380 2.898 7.938 1.00 0.00 C ATOM 216 CD1 TYR A 16 -10.028 4.161 8.392 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.454 1.866 8.865 1.00 0.00 C ATOM 218 CE1 TYR A 16 -9.752 4.391 9.724 1.00 0.00 C ATOM 219 CE2 TYR A 16 -10.179 2.086 10.201 1.00 0.00 C ATOM 220 CZ TYR A 16 -9.828 3.351 10.625 1.00 0.00 C ATOM 221 OH TYR A 16 -9.546 3.577 11.952 1.00 0.00 O ATOM 0 H TYR A 16 -8.865 0.500 5.229 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.815 2.340 4.534 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.276 3.488 6.100 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.297 1.760 6.391 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.969 4.979 7.690 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.731 0.875 8.536 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.478 5.381 10.059 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.238 1.273 10.909 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.647 2.742 12.455 1.00 0.00 H new ATOM 231 N ARG A 17 -7.270 3.582 5.372 1.00 0.00 N ATOM 232 CA ARG A 17 -6.342 4.705 5.334 1.00 0.00 C ATOM 233 C ARG A 17 -5.979 5.035 3.892 1.00 0.00 C ATOM 234 O ARG A 17 -5.186 4.335 3.272 1.00 0.00 O ATOM 235 CB ARG A 17 -5.076 4.380 6.130 1.00 0.00 C ATOM 236 CG ARG A 17 -5.320 4.177 7.618 1.00 0.00 C ATOM 237 CD ARG A 17 -5.605 5.493 8.323 1.00 0.00 C ATOM 238 NE ARG A 17 -4.400 6.309 8.459 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.379 7.637 8.385 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.498 8.313 8.167 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.236 8.293 8.542 1.00 0.00 N ATOM 0 H ARG A 17 -6.828 2.669 5.268 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.826 5.570 5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.622 3.478 5.720 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.357 5.188 5.996 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.161 3.498 7.760 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.448 3.703 8.069 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.359 6.048 7.765 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.022 5.293 9.310 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.516 5.828 8.622 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.381 7.815 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.476 9.331 8.111 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.373 7.779 8.719 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.220 9.311 8.485 1.00 0.00 H new ATOM 255 N PRO A 18 -6.560 6.106 3.339 1.00 0.00 N ATOM 256 CA PRO A 18 -6.345 6.500 1.954 1.00 0.00 C ATOM 257 C PRO A 18 -5.167 7.455 1.792 1.00 0.00 C ATOM 258 O PRO A 18 -5.227 8.412 0.991 1.00 0.00 O ATOM 259 CB PRO A 18 -7.659 7.192 1.609 1.00 0.00 C ATOM 260 CG PRO A 18 -8.126 7.800 2.894 1.00 0.00 C ATOM 261 CD PRO A 18 -7.484 7.024 4.020 1.00 0.00 C ATOM 0 HA PRO A 18 -6.098 5.657 1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.515 7.953 0.842 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.389 6.482 1.220 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.846 8.852 2.945 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.213 7.755 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.956 7.684 4.709 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.227 6.481 4.605 1.00 0.00 H new ATOM 269 N SER A 19 -4.097 7.188 2.554 1.00 0.00 N ATOM 270 CA SER A 19 -2.915 8.027 2.525 1.00 0.00 C ATOM 271 C SER A 19 -1.697 7.217 2.955 1.00 0.00 C ATOM 272 O SER A 19 -1.655 6.682 4.062 1.00 0.00 O ATOM 273 CB SER A 19 -3.105 9.245 3.440 1.00 0.00 C ATOM 274 OG SER A 19 -2.063 10.193 3.270 1.00 0.00 O ATOM 0 H SER A 19 -4.036 6.396 3.194 1.00 0.00 H new ATOM 0 HA SER A 19 -2.756 8.386 1.508 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.065 9.716 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.135 8.919 4.480 1.00 0.00 H new ATOM 0 HG SER A 19 -2.215 10.956 3.865 1.00 0.00 H new ATOM 280 N CYS A 20 -0.722 7.112 2.065 1.00 0.00 N ATOM 281 CA CYS A 20 0.496 6.370 2.353 1.00 0.00 C ATOM 282 C CYS A 20 1.561 7.300 2.907 1.00 0.00 C ATOM 283 O CYS A 20 1.932 8.283 2.260 1.00 0.00 O ATOM 284 CB CYS A 20 1.013 5.669 1.095 1.00 0.00 C ATOM 285 SG CYS A 20 -0.045 4.303 0.522 1.00 0.00 S ATOM 0 H CYS A 20 -0.751 7.532 1.136 1.00 0.00 H new ATOM 0 HA CYS A 20 0.265 5.612 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.106 6.403 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.013 5.283 1.292 1.00 0.00 H new ATOM 290 N PRO A 21 2.049 7.014 4.125 1.00 0.00 N ATOM 291 CA PRO A 21 3.109 7.798 4.767 1.00 0.00 C ATOM 292 C PRO A 21 4.351 7.919 3.888 1.00 0.00 C ATOM 293 O PRO A 21 4.992 6.922 3.557 1.00 0.00 O ATOM 294 CB PRO A 21 3.428 6.996 6.033 1.00 0.00 C ATOM 295 CG PRO A 21 2.185 6.234 6.320 1.00 0.00 C ATOM 296 CD PRO A 21 1.595 5.899 4.981 1.00 0.00 C ATOM 0 HA PRO A 21 2.796 8.823 4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.275 6.328 5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.690 7.653 6.862 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.403 5.330 6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.491 6.827 6.916 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.952 4.937 4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.507 5.840 5.023 1.00 0.00 H new ATOM 304 N THR A 22 4.700 9.147 3.535 1.00 0.00 N ATOM 305 CA THR A 22 5.811 9.414 2.641 1.00 0.00 C ATOM 306 C THR A 22 7.150 9.301 3.377 1.00 0.00 C ATOM 307 O THR A 22 8.218 9.526 2.804 1.00 0.00 O ATOM 308 CB THR A 22 5.659 10.830 2.054 1.00 0.00 C ATOM 309 OG1 THR A 22 4.272 11.100 1.807 1.00 0.00 O ATOM 310 CG2 THR A 22 6.430 10.968 0.757 1.00 0.00 C ATOM 0 H THR A 22 4.219 9.985 3.862 1.00 0.00 H new ATOM 0 HA THR A 22 5.800 8.674 1.841 1.00 0.00 H new ATOM 0 HB THR A 22 6.059 11.543 2.775 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.175 12.002 1.435 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.305 11.977 0.365 1.00 0.00 H new ATOM 0 HG22 THR A 22 7.488 10.778 0.940 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.053 10.248 0.031 1.00 0.00 H new ATOM 318 N ASP A 23 7.086 8.937 4.654 1.00 0.00 N ATOM 319 CA ASP A 23 8.278 8.833 5.484 1.00 0.00 C ATOM 320 C ASP A 23 9.027 7.528 5.237 1.00 0.00 C ATOM 321 O ASP A 23 10.250 7.527 5.100 1.00 0.00 O ATOM 322 CB ASP A 23 7.912 8.955 6.966 1.00 0.00 C ATOM 323 CG ASP A 23 7.514 10.365 7.354 1.00 0.00 C ATOM 324 OD1 ASP A 23 8.411 11.190 7.622 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.301 10.657 7.399 1.00 0.00 O ATOM 0 H ASP A 23 6.217 8.709 5.137 1.00 0.00 H new ATOM 0 HA ASP A 23 8.939 9.655 5.209 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.091 8.275 7.191 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.761 8.641 7.573 1.00 0.00 H new ATOM 330 N ARG A 24 8.297 6.417 5.164 1.00 0.00 N ATOM 331 CA ARG A 24 8.923 5.115 5.008 1.00 0.00 C ATOM 332 C ARG A 24 8.914 4.680 3.543 1.00 0.00 C ATOM 333 O ARG A 24 8.637 3.524 3.224 1.00 0.00 O ATOM 334 CB ARG A 24 8.240 4.071 5.899 1.00 0.00 C ATOM 335 CG ARG A 24 9.149 2.899 6.221 1.00 0.00 C ATOM 336 CD ARG A 24 8.618 2.042 7.363 1.00 0.00 C ATOM 337 NE ARG A 24 7.480 1.213 6.968 1.00 0.00 N ATOM 338 CZ ARG A 24 7.539 -0.115 6.848 1.00 0.00 C ATOM 339 NH1 ARG A 24 8.684 -0.759 7.042 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.450 -0.798 6.532 1.00 0.00 N ATOM 0 H ARG A 24 7.278 6.396 5.210 1.00 0.00 H new ATOM 0 HA ARG A 24 9.962 5.197 5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.919 4.544 6.827 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.342 3.705 5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.266 2.280 5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.139 3.273 6.482 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.418 1.400 7.732 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.321 2.689 8.189 1.00 0.00 H new ATOM 0 HE ARG A 24 6.592 1.675 6.773 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.527 -0.239 7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.720 -1.774 6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.568 -0.309 6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.493 -1.813 6.440 1.00 0.00 H new ATOM 354 N GLY A 25 9.155 5.652 2.671 1.00 0.00 N ATOM 355 CA GLY A 25 9.452 5.399 1.266 1.00 0.00 C ATOM 356 C GLY A 25 8.532 4.409 0.573 1.00 0.00 C ATOM 357 O GLY A 25 9.005 3.621 -0.273 1.00 0.00 O ATOM 0 H GLY A 25 9.150 6.641 2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.411 6.346 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.476 5.033 1.189 1.00 0.00 H new ATOM 361 N TYR A 26 7.235 4.429 0.924 1.00 0.00 N ATOM 362 CA TYR A 26 6.258 3.601 0.230 1.00 0.00 C ATOM 363 C TYR A 26 6.194 4.004 -1.238 1.00 0.00 C ATOM 364 O TYR A 26 5.870 5.147 -1.566 1.00 0.00 O ATOM 365 CB TYR A 26 4.880 3.717 0.880 1.00 0.00 C ATOM 366 CG TYR A 26 4.850 3.209 2.305 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.131 1.881 2.592 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.545 4.054 3.361 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.111 1.410 3.888 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.522 3.590 4.663 1.00 0.00 C ATOM 371 CZ TYR A 26 4.805 2.267 4.919 1.00 0.00 C ATOM 372 OH TYR A 26 4.792 1.797 6.211 1.00 0.00 O ATOM 0 H TYR A 26 6.851 5.004 1.674 1.00 0.00 H new ATOM 0 HA TYR A 26 6.571 2.559 0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.565 4.760 0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.157 3.158 0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.370 1.204 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.322 5.092 3.163 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.335 0.373 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.283 4.261 5.475 1.00 0.00 H new ATOM 0 HH TYR A 26 4.559 2.527 6.822 1.00 0.00 H new ATOM 382 N THR A 27 6.503 3.061 -2.114 1.00 0.00 N ATOM 383 CA THR A 27 6.682 3.366 -3.525 1.00 0.00 C ATOM 384 C THR A 27 5.381 3.180 -4.302 1.00 0.00 C ATOM 385 O THR A 27 5.053 3.970 -5.187 1.00 0.00 O ATOM 386 CB THR A 27 7.791 2.475 -4.125 1.00 0.00 C ATOM 387 OG1 THR A 27 8.964 2.547 -3.298 1.00 0.00 O ATOM 388 CG2 THR A 27 8.145 2.909 -5.541 1.00 0.00 C ATOM 0 H THR A 27 6.635 2.079 -1.873 1.00 0.00 H new ATOM 0 HA THR A 27 6.978 4.412 -3.608 1.00 0.00 H new ATOM 0 HB THR A 27 7.420 1.451 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.667 1.980 -3.678 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.929 2.262 -5.935 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.262 2.836 -6.175 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.499 3.940 -5.528 1.00 0.00 H new ATOM 396 N GLY A 28 4.638 2.143 -3.958 1.00 0.00 N ATOM 397 CA GLY A 28 3.397 1.860 -4.640 1.00 0.00 C ATOM 398 C GLY A 28 2.203 2.044 -3.734 1.00 0.00 C ATOM 399 O GLY A 28 2.322 1.933 -2.509 1.00 0.00 O ATOM 0 H GLY A 28 4.875 1.488 -3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.301 2.515 -5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.414 0.837 -5.015 1.00 0.00 H new ATOM 403 N SER A 29 1.058 2.338 -4.327 1.00 0.00 N ATOM 404 CA SER A 29 -0.164 2.526 -3.570 1.00 0.00 C ATOM 405 C SER A 29 -1.335 1.897 -4.318 1.00 0.00 C ATOM 406 O SER A 29 -1.809 2.429 -5.327 1.00 0.00 O ATOM 407 CB SER A 29 -0.419 4.013 -3.348 1.00 0.00 C ATOM 408 OG SER A 29 -1.384 4.234 -2.333 1.00 0.00 O ATOM 0 H SER A 29 0.951 2.452 -5.335 1.00 0.00 H new ATOM 0 HA SER A 29 -0.061 2.041 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.515 4.506 -3.076 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.759 4.467 -4.279 1.00 0.00 H new ATOM 0 HG SER A 29 -0.962 4.138 -1.454 1.00 0.00 H new ATOM 414 N CYS A 30 -1.779 0.762 -3.826 1.00 0.00 N ATOM 415 CA CYS A 30 -2.870 0.018 -4.441 1.00 0.00 C ATOM 416 C CYS A 30 -4.063 -0.018 -3.495 1.00 0.00 C ATOM 417 O CYS A 30 -3.904 0.146 -2.289 1.00 0.00 O ATOM 418 CB CYS A 30 -2.420 -1.412 -4.749 1.00 0.00 C ATOM 419 SG CYS A 30 -0.847 -1.525 -5.666 1.00 0.00 S ATOM 0 H CYS A 30 -1.398 0.323 -2.988 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.156 0.511 -5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.320 -1.959 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.200 -1.909 -5.326 1.00 0.00 H new ATOM 424 N ARG A 31 -5.256 -0.228 -4.027 1.00 0.00 N ATOM 425 CA ARG A 31 -6.431 -0.366 -3.184 1.00 0.00 C ATOM 426 C ARG A 31 -6.665 -1.831 -2.854 1.00 0.00 C ATOM 427 O ARG A 31 -6.760 -2.680 -3.740 1.00 0.00 O ATOM 428 CB ARG A 31 -7.678 0.231 -3.847 1.00 0.00 C ATOM 429 CG ARG A 31 -8.959 -0.028 -3.060 1.00 0.00 C ATOM 430 CD ARG A 31 -8.933 0.633 -1.686 1.00 0.00 C ATOM 431 NE ARG A 31 -9.881 0.011 -0.754 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.687 0.687 0.064 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.611 2.012 0.133 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.531 0.031 0.854 1.00 0.00 N ATOM 0 H ARG A 31 -5.435 -0.306 -5.028 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.248 0.189 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.541 1.306 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.784 -0.186 -4.849 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.813 0.346 -3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.100 -1.102 -2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.926 0.570 -1.273 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.170 1.692 -1.790 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.926 -1.008 -0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.934 2.515 -0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.229 2.526 0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.561 -0.988 0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.149 0.547 1.481 1.00 0.00 H new ATOM 448 N TYR A 32 -6.736 -2.115 -1.570 1.00 0.00 N ATOM 449 CA TYR A 32 -7.038 -3.446 -1.087 1.00 0.00 C ATOM 450 C TYR A 32 -8.418 -3.424 -0.456 1.00 0.00 C ATOM 451 O TYR A 32 -8.861 -2.367 -0.018 1.00 0.00 O ATOM 452 CB TYR A 32 -5.999 -3.876 -0.052 1.00 0.00 C ATOM 453 CG TYR A 32 -5.812 -5.374 0.045 1.00 0.00 C ATOM 454 CD1 TYR A 32 -6.586 -6.151 0.896 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.847 -6.006 -0.725 1.00 0.00 C ATOM 456 CE1 TYR A 32 -6.402 -7.520 0.973 1.00 0.00 C ATOM 457 CE2 TYR A 32 -4.655 -7.368 -0.653 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.435 -8.123 0.198 1.00 0.00 C ATOM 459 OH TYR A 32 -5.248 -9.486 0.266 1.00 0.00 O ATOM 0 H TYR A 32 -6.586 -1.428 -0.831 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.015 -4.156 -1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.042 -3.416 -0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.294 -3.493 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.342 -5.680 1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.235 -5.419 -1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.013 -8.113 1.637 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.898 -7.842 -1.260 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.528 -9.748 -0.345 1.00 0.00 H new ATOM 469 N PHE A 33 -9.093 -4.559 -0.409 1.00 0.00 N ATOM 470 CA PHE A 33 -10.446 -4.619 0.138 1.00 0.00 C ATOM 471 C PHE A 33 -10.544 -3.879 1.479 1.00 0.00 C ATOM 472 O PHE A 33 -11.491 -3.125 1.716 1.00 0.00 O ATOM 473 CB PHE A 33 -10.879 -6.078 0.303 1.00 0.00 C ATOM 474 CG PHE A 33 -12.310 -6.242 0.727 1.00 0.00 C ATOM 475 CD1 PHE A 33 -13.341 -5.951 -0.151 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.625 -6.689 2.000 1.00 0.00 C ATOM 477 CE1 PHE A 33 -14.659 -6.102 0.232 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.941 -6.841 2.388 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.959 -6.547 1.504 1.00 0.00 C ATOM 0 H PHE A 33 -8.731 -5.453 -0.741 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.116 -4.122 -0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.728 -6.601 -0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.234 -6.557 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.111 -5.602 -1.147 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.833 -6.921 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.454 -5.872 -0.462 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.174 -7.190 3.383 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.989 -6.665 1.807 1.00 0.00 H new ATOM 489 N LEU A 34 -9.529 -4.049 2.319 1.00 0.00 N ATOM 490 CA LEU A 34 -9.558 -3.499 3.671 1.00 0.00 C ATOM 491 C LEU A 34 -8.991 -2.079 3.745 1.00 0.00 C ATOM 492 O LEU A 34 -9.210 -1.376 4.731 1.00 0.00 O ATOM 493 CB LEU A 34 -8.795 -4.412 4.641 1.00 0.00 C ATOM 494 CG LEU A 34 -9.402 -5.803 4.857 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.910 -5.701 5.006 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.031 -6.742 3.719 1.00 0.00 C ATOM 0 H LEU A 34 -8.678 -4.562 2.089 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.607 -3.447 3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.776 -4.533 4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.727 -3.911 5.607 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.991 -6.219 5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.329 -6.696 5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.149 -5.071 5.863 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.336 -5.263 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.474 -7.722 3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.406 -6.339 2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.947 -6.838 3.666 1.00 0.00 H new ATOM 508 N GLY A 35 -8.273 -1.644 2.715 1.00 0.00 N ATOM 509 CA GLY A 35 -7.693 -0.315 2.753 1.00 0.00 C ATOM 510 C GLY A 35 -6.731 -0.049 1.618 1.00 0.00 C ATOM 511 O GLY A 35 -6.985 -0.429 0.484 1.00 0.00 O ATOM 0 H GLY A 35 -8.084 -2.178 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.494 0.424 2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.172 -0.181 3.701 1.00 0.00 H new ATOM 515 N THR A 36 -5.621 0.595 1.915 1.00 0.00 N ATOM 516 CA THR A 36 -4.674 0.975 0.884 1.00 0.00 C ATOM 517 C THR A 36 -3.325 0.293 1.097 1.00 0.00 C ATOM 518 O THR A 36 -2.721 0.410 2.162 1.00 0.00 O ATOM 519 CB THR A 36 -4.481 2.500 0.865 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.757 3.155 0.883 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.703 2.940 -0.364 1.00 0.00 C ATOM 0 H THR A 36 -5.352 0.867 2.861 1.00 0.00 H new ATOM 0 HA THR A 36 -5.081 0.651 -0.074 1.00 0.00 H new ATOM 0 HB THR A 36 -3.912 2.778 1.752 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.883 3.603 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.582 4.023 -0.350 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.722 2.466 -0.363 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.246 2.647 -1.263 1.00 0.00 H new ATOM 529 N CYS A 37 -2.871 -0.428 0.086 1.00 0.00 N ATOM 530 CA CYS A 37 -1.601 -1.109 0.128 1.00 0.00 C ATOM 531 C CYS A 37 -0.460 -0.157 -0.190 1.00 0.00 C ATOM 532 O CYS A 37 -0.286 0.257 -1.338 1.00 0.00 O ATOM 533 CB CYS A 37 -1.609 -2.264 -0.867 1.00 0.00 C ATOM 534 SG CYS A 37 -2.670 -3.654 -0.380 1.00 0.00 S ATOM 0 H CYS A 37 -3.380 -0.554 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.448 -1.495 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.939 -1.892 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.589 -2.627 -0.995 1.00 0.00 H new ATOM 539 N CYS A 38 0.301 0.194 0.832 1.00 0.00 N ATOM 540 CA CYS A 38 1.465 1.042 0.664 1.00 0.00 C ATOM 541 C CYS A 38 2.717 0.174 0.617 1.00 0.00 C ATOM 542 O CYS A 38 3.166 -0.356 1.638 1.00 0.00 O ATOM 543 CB CYS A 38 1.545 2.049 1.809 1.00 0.00 C ATOM 544 SG CYS A 38 0.003 2.988 2.069 1.00 0.00 S ATOM 0 H CYS A 38 0.130 -0.099 1.794 1.00 0.00 H new ATOM 0 HA CYS A 38 1.385 1.596 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.798 1.521 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.357 2.749 1.610 1.00 0.00 H new ATOM 549 N THR A 39 3.273 0.012 -0.572 1.00 0.00 N ATOM 550 CA THR A 39 4.329 -0.960 -0.778 1.00 0.00 C ATOM 551 C THR A 39 5.638 -0.328 -1.256 1.00 0.00 C ATOM 552 O THR A 39 5.694 0.293 -2.313 1.00 0.00 O ATOM 553 CB THR A 39 3.878 -2.022 -1.799 1.00 0.00 C ATOM 554 OG1 THR A 39 3.426 -1.391 -3.001 1.00 0.00 O ATOM 555 CG2 THR A 39 2.761 -2.881 -1.230 1.00 0.00 C ATOM 0 H THR A 39 3.011 0.539 -1.405 1.00 0.00 H new ATOM 0 HA THR A 39 4.522 -1.419 0.192 1.00 0.00 H new ATOM 0 HB THR A 39 4.734 -2.660 -2.021 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.143 -2.075 -3.643 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.460 -3.623 -1.970 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.113 -3.387 -0.331 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.908 -2.250 -0.981 1.00 0.00 H new ATOM 563 N PRO A 40 6.701 -0.421 -0.453 1.00 0.00 N ATOM 564 CA PRO A 40 8.052 -0.188 -0.918 1.00 0.00 C ATOM 565 C PRO A 40 8.748 -1.508 -1.270 1.00 0.00 C ATOM 566 O PRO A 40 8.645 -2.005 -2.395 1.00 0.00 O ATOM 567 CB PRO A 40 8.714 0.484 0.287 1.00 0.00 C ATOM 568 CG PRO A 40 7.887 0.094 1.485 1.00 0.00 C ATOM 569 CD PRO A 40 6.686 -0.683 0.985 1.00 0.00 C ATOM 0 HA PRO A 40 8.100 0.414 -1.826 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.746 0.153 0.401 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.739 1.567 0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.475 -0.513 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.567 0.980 2.034 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.775 -1.747 1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.761 -0.339 1.448 1.00 0.00 H new ATOM 577 N ALA A 41 9.410 -2.087 -0.282 1.00 0.00 N ATOM 578 CA ALA A 41 10.019 -3.402 -0.402 1.00 0.00 C ATOM 579 C ALA A 41 10.118 -4.012 0.988 1.00 0.00 C ATOM 580 O ALA A 41 11.089 -4.682 1.332 1.00 0.00 O ATOM 581 CB ALA A 41 11.390 -3.310 -1.057 1.00 0.00 C ATOM 0 H ALA A 41 9.541 -1.655 0.633 1.00 0.00 H new ATOM 0 HA ALA A 41 9.403 -4.037 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.824 -4.307 -1.135 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.289 -2.879 -2.053 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.040 -2.678 -0.453 1.00 0.00 H new ATOM 587 N ASP A 42 9.088 -3.760 1.779 1.00 0.00 N ATOM 588 CA ASP A 42 9.079 -4.121 3.188 1.00 0.00 C ATOM 589 C ASP A 42 8.541 -5.531 3.371 1.00 0.00 C ATOM 590 O ASP A 42 9.358 -6.479 3.422 1.00 0.00 O ATOM 591 CB ASP A 42 8.227 -3.120 3.973 1.00 0.00 C ATOM 592 CG ASP A 42 8.237 -3.371 5.468 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.336 -3.428 6.059 1.00 0.00 O ATOM 594 OD2 ASP A 42 7.149 -3.455 6.070 1.00 0.00 O ATOM 595 OXT ASP A 42 7.311 -5.694 3.436 1.00 0.00 O ATOM 0 H ASP A 42 8.234 -3.300 1.463 1.00 0.00 H new ATOM 0 HA ASP A 42 10.101 -4.092 3.567 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.591 -2.111 3.778 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.200 -3.164 3.611 1.00 0.00 H new