USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 9 SER OG : rot 25:sc= 0.417 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.000823 USER MOD Single : A 29 ASN : amide:sc= -1.86! C(o=-1.9!,f=-3.1!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.364 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -51:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.756 5.741 2.443 1.00 0.00 N ATOM 23 CA CYS A 3 -4.612 4.842 2.286 1.00 0.00 C ATOM 24 C CYS A 3 -4.937 3.446 2.820 1.00 0.00 C ATOM 25 O CYS A 3 -5.799 3.294 3.692 1.00 0.00 O ATOM 26 CB CYS A 3 -3.388 5.413 3.007 1.00 0.00 C ATOM 27 SG CYS A 3 -3.602 5.614 4.806 1.00 0.00 S ATOM 0 HA CYS A 3 -4.389 4.756 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.536 4.758 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.144 6.382 2.572 1.00 0.00 H new ATOM 32 N ALA A 4 -4.236 2.434 2.290 1.00 0.00 N ATOM 33 CA ALA A 4 -4.441 1.043 2.703 1.00 0.00 C ATOM 34 C ALA A 4 -3.506 0.646 3.840 1.00 0.00 C ATOM 35 O ALA A 4 -2.408 1.196 3.973 1.00 0.00 O ATOM 36 CB ALA A 4 -4.237 0.108 1.520 1.00 0.00 C ATOM 0 H ALA A 4 -3.521 2.556 1.573 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.466 0.957 3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.392 -0.922 1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.950 0.355 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.222 0.221 1.138 1.00 0.00 H new ATOM 42 N PHE A 5 -3.956 -0.315 4.655 1.00 0.00 N ATOM 43 CA PHE A 5 -3.166 -0.818 5.780 1.00 0.00 C ATOM 44 C PHE A 5 -2.444 -2.119 5.398 1.00 0.00 C ATOM 45 O PHE A 5 -2.658 -2.660 4.310 1.00 0.00 O ATOM 46 CB PHE A 5 -4.047 -1.010 7.039 1.00 0.00 C ATOM 47 CG PHE A 5 -5.335 -1.772 6.825 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.338 -3.157 6.742 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.541 -1.097 6.717 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.517 -3.852 6.554 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.724 -1.787 6.531 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.712 -3.166 6.449 1.00 0.00 C ATOM 0 H PHE A 5 -4.868 -0.760 4.554 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.408 -0.073 6.022 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.460 -1.530 7.796 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.290 -0.028 7.444 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.407 -3.698 6.825 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.556 -0.019 6.779 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.505 -4.930 6.489 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.657 -1.249 6.450 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.635 -3.707 6.303 1.00 0.00 H new ATOM 62 N GLU A 6 -1.589 -2.612 6.306 1.00 0.00 N ATOM 63 CA GLU A 6 -0.806 -3.840 6.092 1.00 0.00 C ATOM 64 C GLU A 6 -1.697 -5.085 5.961 1.00 0.00 C ATOM 65 O GLU A 6 -2.579 -5.317 6.793 1.00 0.00 O ATOM 66 CB GLU A 6 0.177 -4.030 7.257 1.00 0.00 C ATOM 67 CG GLU A 6 1.397 -4.882 6.922 1.00 0.00 C ATOM 68 CD GLU A 6 2.295 -5.107 8.122 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.969 -4.145 8.548 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.322 -6.244 8.639 1.00 0.00 O ATOM 0 H GLU A 6 -1.420 -2.171 7.210 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.265 -3.726 5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.515 -3.050 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.353 -4.489 8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.068 -5.845 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.968 -4.397 6.130 1.00 0.00 H new ATOM 77 N GLY A 7 -1.448 -5.868 4.904 1.00 0.00 N ATOM 78 CA GLY A 7 -2.201 -7.098 4.675 1.00 0.00 C ATOM 79 C GLY A 7 -3.283 -6.993 3.606 1.00 0.00 C ATOM 80 O GLY A 7 -4.089 -7.918 3.464 1.00 0.00 O ATOM 0 H GLY A 7 -0.736 -5.670 4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.504 -7.887 4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.664 -7.404 5.613 1.00 0.00 H new ATOM 84 N GLU A 8 -3.312 -5.882 2.855 1.00 0.00 N ATOM 85 CA GLU A 8 -4.315 -5.694 1.796 1.00 0.00 C ATOM 86 C GLU A 8 -3.678 -5.148 0.504 1.00 0.00 C ATOM 87 O GLU A 8 -2.471 -4.876 0.462 1.00 0.00 O ATOM 88 CB GLU A 8 -5.474 -4.785 2.281 1.00 0.00 C ATOM 89 CG GLU A 8 -5.078 -3.351 2.628 1.00 0.00 C ATOM 90 CD GLU A 8 -6.267 -2.410 2.648 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.605 -1.859 1.580 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.860 -2.226 3.729 1.00 0.00 O ATOM 0 H GLU A 8 -2.658 -5.106 2.960 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.734 -6.673 1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.239 -4.755 1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.928 -5.242 3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.591 -3.338 3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.348 -2.993 1.902 1.00 0.00 H new ATOM 99 N SER A 9 -4.510 -4.992 -0.539 1.00 0.00 N ATOM 100 CA SER A 9 -4.065 -4.486 -1.839 1.00 0.00 C ATOM 101 C SER A 9 -4.196 -2.964 -1.907 1.00 0.00 C ATOM 102 O SER A 9 -5.160 -2.391 -1.391 1.00 0.00 O ATOM 103 CB SER A 9 -4.877 -5.135 -2.964 1.00 0.00 C ATOM 104 OG SER A 9 -4.326 -4.838 -4.236 1.00 0.00 O ATOM 0 H SER A 9 -5.505 -5.213 -0.501 1.00 0.00 H new ATOM 0 HA SER A 9 -3.013 -4.744 -1.963 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.903 -6.215 -2.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.908 -4.783 -2.921 1.00 0.00 H new ATOM 0 HG SER A 9 -3.372 -4.634 -4.140 1.00 0.00 H new ATOM 110 N CYS A 10 -3.213 -2.327 -2.551 1.00 0.00 N ATOM 111 CA CYS A 10 -3.180 -0.872 -2.703 1.00 0.00 C ATOM 112 C CYS A 10 -2.848 -0.482 -4.142 1.00 0.00 C ATOM 113 O CYS A 10 -1.871 -0.975 -4.715 1.00 0.00 O ATOM 114 CB CYS A 10 -2.148 -0.269 -1.740 1.00 0.00 C ATOM 115 SG CYS A 10 -0.550 -1.149 -1.729 1.00 0.00 S ATOM 0 H CYS A 10 -2.421 -2.805 -2.980 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.167 -0.478 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.977 0.773 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.561 -0.272 -0.731 1.00 0.00 H new ATOM 120 N ASN A 11 -3.677 0.397 -4.718 1.00 0.00 N ATOM 121 CA ASN A 11 -3.485 0.872 -6.091 1.00 0.00 C ATOM 122 C ASN A 11 -2.829 2.249 -6.104 1.00 0.00 C ATOM 123 O ASN A 11 -3.392 3.222 -5.591 1.00 0.00 O ATOM 124 CB ASN A 11 -4.820 0.912 -6.840 1.00 0.00 C ATOM 125 CG ASN A 11 -5.075 -0.353 -7.633 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.702 -1.292 -7.145 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.582 -0.383 -8.866 1.00 0.00 N ATOM 0 H ASN A 11 -4.491 0.795 -4.250 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.822 0.172 -6.599 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.630 1.059 -6.126 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.830 1.768 -7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.717 -1.209 -9.449 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.068 0.420 -9.229 1.00 0.00 H new ATOM 134 N VAL A 12 -1.648 2.326 -6.735 1.00 0.00 N ATOM 135 CA VAL A 12 -0.866 3.580 -6.819 1.00 0.00 C ATOM 136 C VAL A 12 -1.487 4.614 -7.789 1.00 0.00 C ATOM 137 O VAL A 12 -0.852 5.623 -8.119 1.00 0.00 O ATOM 138 CB VAL A 12 0.622 3.309 -7.220 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.338 2.507 -6.141 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.740 2.595 -8.571 1.00 0.00 C ATOM 0 H VAL A 12 -1.207 1.532 -7.199 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.892 4.007 -5.817 1.00 0.00 H new ATOM 0 HB VAL A 12 1.102 4.283 -7.319 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.371 2.331 -6.443 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.324 3.064 -5.204 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.833 1.551 -6.003 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.792 2.430 -8.805 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.224 1.636 -8.522 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.288 3.211 -9.349 1.00 0.00 H new ATOM 150 N GLN A 13 -2.728 4.362 -8.217 1.00 0.00 N ATOM 151 CA GLN A 13 -3.425 5.249 -9.145 1.00 0.00 C ATOM 152 C GLN A 13 -4.507 6.073 -8.434 1.00 0.00 C ATOM 153 O GLN A 13 -4.802 7.197 -8.851 1.00 0.00 O ATOM 154 CB GLN A 13 -4.045 4.420 -10.282 1.00 0.00 C ATOM 155 CG GLN A 13 -4.233 5.180 -11.595 1.00 0.00 C ATOM 156 CD GLN A 13 -2.948 5.312 -12.394 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.627 4.459 -13.221 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.205 6.385 -12.148 1.00 0.00 N ATOM 0 H GLN A 13 -3.270 3.546 -7.932 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.699 5.950 -9.558 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.413 3.552 -10.467 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.014 4.044 -9.953 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.980 4.668 -12.201 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.624 6.174 -11.380 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.509 7.068 -11.454 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.330 6.527 -12.653 1.00 0.00 H new ATOM 167 N PHE A 14 -5.091 5.510 -7.363 1.00 0.00 N ATOM 168 CA PHE A 14 -6.163 6.186 -6.606 1.00 0.00 C ATOM 169 C PHE A 14 -6.164 5.815 -5.117 1.00 0.00 C ATOM 170 O PHE A 14 -6.622 6.608 -4.290 1.00 0.00 O ATOM 171 CB PHE A 14 -7.548 5.864 -7.212 1.00 0.00 C ATOM 172 CG PHE A 14 -7.667 4.462 -7.749 1.00 0.00 C ATOM 173 CD1 PHE A 14 -8.052 3.418 -6.927 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.362 4.193 -9.073 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.130 2.128 -7.415 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.443 2.908 -9.568 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.824 1.874 -8.737 1.00 0.00 C ATOM 0 H PHE A 14 -4.841 4.590 -7.001 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.962 7.255 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.312 6.017 -6.450 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.755 6.570 -8.017 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.294 3.614 -5.893 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.057 4.998 -9.725 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.430 1.320 -6.764 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.209 2.711 -10.604 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.883 0.866 -9.121 1.00 0.00 H new ATOM 187 N TYR A 15 -5.654 4.621 -4.777 1.00 0.00 N ATOM 188 CA TYR A 15 -5.636 4.167 -3.383 1.00 0.00 C ATOM 189 C TYR A 15 -4.214 3.766 -2.932 1.00 0.00 C ATOM 190 O TYR A 15 -3.830 2.596 -3.053 1.00 0.00 O ATOM 191 CB TYR A 15 -6.620 2.998 -3.203 1.00 0.00 C ATOM 192 CG TYR A 15 -7.177 2.863 -1.800 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.260 3.632 -1.384 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.626 1.966 -0.894 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.774 3.510 -0.108 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.136 1.838 0.384 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.209 2.612 0.772 1.00 0.00 C ATOM 198 OH TYR A 15 -8.718 2.487 2.044 1.00 0.00 O ATOM 0 H TYR A 15 -5.253 3.960 -5.443 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.950 4.997 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.449 3.125 -3.900 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.116 2.070 -3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.706 4.336 -2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.785 1.358 -1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.614 4.115 0.199 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.696 1.135 1.076 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.207 1.811 2.536 1.00 0.00 H new ATOM 208 N PRO A 16 -3.393 4.736 -2.422 1.00 0.00 N ATOM 209 CA PRO A 16 -2.023 4.444 -1.956 1.00 0.00 C ATOM 210 C PRO A 16 -1.994 3.782 -0.566 1.00 0.00 C ATOM 211 O PRO A 16 -3.045 3.588 0.052 1.00 0.00 O ATOM 212 CB PRO A 16 -1.366 5.832 -1.927 1.00 0.00 C ATOM 213 CG PRO A 16 -2.478 6.802 -1.699 1.00 0.00 C ATOM 214 CD PRO A 16 -3.721 6.182 -2.289 1.00 0.00 C ATOM 0 HA PRO A 16 -1.511 3.730 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.622 5.896 -1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.851 6.041 -2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.610 6.996 -0.635 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.260 7.759 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.585 6.335 -1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.964 6.624 -3.255 1.00 0.00 H new ATOM 222 N CYS A 17 -0.788 3.436 -0.092 1.00 0.00 N ATOM 223 CA CYS A 17 -0.613 2.802 1.219 1.00 0.00 C ATOM 224 C CYS A 17 -0.418 3.858 2.314 1.00 0.00 C ATOM 225 O CYS A 17 -0.055 5.001 2.020 1.00 0.00 O ATOM 226 CB CYS A 17 0.581 1.843 1.185 1.00 0.00 C ATOM 227 SG CYS A 17 0.560 0.583 2.502 1.00 0.00 S ATOM 0 H CYS A 17 0.083 3.586 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.515 2.235 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.603 1.342 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.501 2.422 1.265 1.00 0.00 H new ATOM 232 N CYS A 18 -0.659 3.463 3.575 1.00 0.00 N ATOM 233 CA CYS A 18 -0.527 4.371 4.723 1.00 0.00 C ATOM 234 C CYS A 18 0.945 4.538 5.161 1.00 0.00 C ATOM 235 O CYS A 18 1.537 3.599 5.708 1.00 0.00 O ATOM 236 CB CYS A 18 -1.373 3.867 5.898 1.00 0.00 C ATOM 237 SG CYS A 18 -3.160 3.778 5.550 1.00 0.00 S ATOM 0 H CYS A 18 -0.947 2.517 3.824 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.890 5.350 4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.021 2.876 6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.213 4.523 6.754 1.00 0.00 H new ATOM 242 N PRO A 19 1.567 5.734 4.911 1.00 0.00 N ATOM 243 CA PRO A 19 2.963 5.997 5.302 1.00 0.00 C ATOM 244 C PRO A 19 3.101 6.441 6.771 1.00 0.00 C ATOM 245 O PRO A 19 2.097 6.591 7.475 1.00 0.00 O ATOM 246 CB PRO A 19 3.374 7.117 4.339 1.00 0.00 C ATOM 247 CG PRO A 19 2.121 7.874 4.042 1.00 0.00 C ATOM 248 CD PRO A 19 0.972 6.904 4.202 1.00 0.00 C ATOM 0 HA PRO A 19 3.588 5.106 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.125 7.765 4.790 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.811 6.709 3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.010 8.719 4.722 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.146 8.280 3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.158 7.345 4.777 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.559 6.615 3.236 1.00 0.00 H new ATOM 256 N GLY A 20 4.348 6.647 7.214 1.00 0.00 N ATOM 257 CA GLY A 20 4.606 7.073 8.584 1.00 0.00 C ATOM 258 C GLY A 20 5.081 5.941 9.478 1.00 0.00 C ATOM 259 O GLY A 20 5.978 6.137 10.304 1.00 0.00 O ATOM 0 H GLY A 20 5.185 6.525 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.357 7.863 8.578 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.696 7.502 9.003 1.00 0.00 H new ATOM 263 N LEU A 21 4.477 4.758 9.309 1.00 0.00 N ATOM 264 CA LEU A 21 4.828 3.574 10.103 1.00 0.00 C ATOM 265 C LEU A 21 5.952 2.769 9.444 1.00 0.00 C ATOM 266 O LEU A 21 6.834 2.250 10.133 1.00 0.00 O ATOM 267 CB LEU A 21 3.596 2.680 10.304 1.00 0.00 C ATOM 268 CG LEU A 21 2.472 3.278 11.162 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.506 4.089 10.306 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.730 2.178 11.906 1.00 0.00 C ATOM 0 H LEU A 21 3.738 4.595 8.625 1.00 0.00 H new ATOM 0 HA LEU A 21 5.183 3.922 11.073 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.187 2.431 9.325 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.919 1.745 10.762 1.00 0.00 H new ATOM 0 HG LEU A 21 2.923 3.950 11.893 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.719 4.502 10.937 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.045 4.902 9.820 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.062 3.444 9.548 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.936 2.618 12.510 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.296 1.482 11.188 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.425 1.644 12.554 1.00 0.00 H new ATOM 282 N GLY A 22 5.906 2.675 8.109 1.00 0.00 N ATOM 283 CA GLY A 22 6.915 1.937 7.362 1.00 0.00 C ATOM 284 C GLY A 22 6.314 0.851 6.493 1.00 0.00 C ATOM 285 O GLY A 22 6.756 -0.302 6.539 1.00 0.00 O ATOM 0 H GLY A 22 5.181 3.101 7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.478 2.629 6.736 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.624 1.490 8.059 1.00 0.00 H new ATOM 289 N LEU A 23 5.304 1.225 5.699 1.00 0.00 N ATOM 290 CA LEU A 23 4.623 0.287 4.806 1.00 0.00 C ATOM 291 C LEU A 23 4.886 0.637 3.346 1.00 0.00 C ATOM 292 O LEU A 23 5.087 1.807 3.007 1.00 0.00 O ATOM 293 CB LEU A 23 3.109 0.283 5.078 1.00 0.00 C ATOM 294 CG LEU A 23 2.678 -0.141 6.492 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.279 0.374 6.794 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.719 -1.657 6.647 1.00 0.00 C ATOM 0 H LEU A 23 4.940 2.177 5.659 1.00 0.00 H new ATOM 0 HA LEU A 23 5.020 -0.709 5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.723 1.284 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.633 -0.384 4.359 1.00 0.00 H new ATOM 0 HG LEU A 23 3.381 0.295 7.202 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.987 0.066 7.798 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.270 1.462 6.731 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.576 -0.037 6.070 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.409 -1.928 7.656 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.043 -2.115 5.925 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.734 -2.013 6.471 1.00 0.00 H new ATOM 308 N THR A 24 4.882 -0.390 2.490 1.00 0.00 N ATOM 309 CA THR A 24 5.123 -0.213 1.056 1.00 0.00 C ATOM 310 C THR A 24 4.189 -1.097 0.218 1.00 0.00 C ATOM 311 O THR A 24 3.718 -2.138 0.691 1.00 0.00 O ATOM 312 CB THR A 24 6.616 -0.490 0.685 1.00 0.00 C ATOM 313 OG1 THR A 24 6.834 -0.254 -0.712 1.00 0.00 O ATOM 314 CG2 THR A 24 7.057 -1.917 1.033 1.00 0.00 C ATOM 0 H THR A 24 4.714 -1.357 2.768 1.00 0.00 H new ATOM 0 HA THR A 24 4.906 0.829 0.823 1.00 0.00 H new ATOM 0 HB THR A 24 7.217 0.197 1.280 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.773 -0.429 -0.931 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.102 -2.053 0.754 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.943 -2.082 2.104 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.440 -2.632 0.488 1.00 0.00 H new ATOM 322 N CYS A 25 3.934 -0.664 -1.022 1.00 0.00 N ATOM 323 CA CYS A 25 3.075 -1.394 -1.950 1.00 0.00 C ATOM 324 C CYS A 25 3.916 -2.247 -2.902 1.00 0.00 C ATOM 325 O CYS A 25 4.793 -1.727 -3.601 1.00 0.00 O ATOM 326 CB CYS A 25 2.210 -0.413 -2.746 1.00 0.00 C ATOM 327 SG CYS A 25 0.842 0.327 -1.794 1.00 0.00 S ATOM 0 H CYS A 25 4.318 0.200 -1.406 1.00 0.00 H new ATOM 0 HA CYS A 25 2.426 -2.055 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.845 0.386 -3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.796 -0.931 -3.611 1.00 0.00 H new ATOM 332 N ILE A 26 3.645 -3.557 -2.915 1.00 0.00 N ATOM 333 CA ILE A 26 4.375 -4.495 -3.775 1.00 0.00 C ATOM 334 C ILE A 26 3.387 -5.320 -4.629 1.00 0.00 C ATOM 335 O ILE A 26 2.509 -5.983 -4.071 1.00 0.00 O ATOM 336 CB ILE A 26 5.297 -5.443 -2.939 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.266 -4.621 -2.068 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.091 -6.392 -3.846 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.614 -5.273 -0.743 1.00 0.00 C ATOM 0 H ILE A 26 2.924 -3.992 -2.339 1.00 0.00 H new ATOM 0 HA ILE A 26 5.014 -3.911 -4.437 1.00 0.00 H new ATOM 0 HB ILE A 26 4.655 -6.043 -2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.185 -4.450 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.824 -3.644 -1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.722 -7.037 -3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.400 -7.004 -4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.716 -5.810 -4.523 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.300 -4.631 -0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.705 -5.419 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.087 -6.238 -0.925 1.00 0.00 H new ATOM 351 N PRO A 27 3.517 -5.298 -5.998 1.00 0.00 N ATOM 352 CA PRO A 27 4.549 -4.533 -6.733 1.00 0.00 C ATOM 353 C PRO A 27 4.241 -3.033 -6.788 1.00 0.00 C ATOM 354 O PRO A 27 5.143 -2.203 -6.640 1.00 0.00 O ATOM 355 CB PRO A 27 4.522 -5.131 -8.152 1.00 0.00 C ATOM 356 CG PRO A 27 3.530 -6.251 -8.127 1.00 0.00 C ATOM 357 CD PRO A 27 2.644 -6.024 -6.936 1.00 0.00 C ATOM 0 HA PRO A 27 5.520 -4.611 -6.244 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.236 -4.376 -8.885 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.509 -5.494 -8.438 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.944 -6.268 -9.046 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.036 -7.213 -8.054 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.761 -5.441 -7.197 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.291 -6.964 -6.512 1.00 0.00 H new ATOM 365 N GLY A 28 2.958 -2.703 -7.002 1.00 0.00 N ATOM 366 CA GLY A 28 2.528 -1.313 -7.075 1.00 0.00 C ATOM 367 C GLY A 28 2.588 -0.749 -8.485 1.00 0.00 C ATOM 368 O GLY A 28 2.863 0.440 -8.665 1.00 0.00 O ATOM 0 H GLY A 28 2.208 -3.383 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.508 -1.233 -6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.156 -0.709 -6.420 1.00 0.00 H new ATOM 372 N ASN A 29 2.344 -1.610 -9.485 1.00 0.00 N ATOM 373 CA ASN A 29 2.363 -1.197 -10.894 1.00 0.00 C ATOM 374 C ASN A 29 1.287 -1.946 -11.714 1.00 0.00 C ATOM 375 O ASN A 29 1.603 -2.918 -12.412 1.00 0.00 O ATOM 376 CB ASN A 29 3.769 -1.380 -11.516 1.00 0.00 C ATOM 377 CG ASN A 29 4.411 -2.729 -11.213 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.075 -2.897 -10.190 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.219 -3.693 -12.106 1.00 0.00 N ATOM 0 H ASN A 29 2.131 -2.597 -9.342 1.00 0.00 H new ATOM 0 HA ASN A 29 2.123 -0.134 -10.927 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.695 -1.259 -12.597 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.423 -0.588 -11.150 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.629 -4.615 -11.957 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.662 -3.511 -12.941 1.00 0.00 H new ATOM 386 N PRO A 30 -0.014 -1.528 -11.630 1.00 0.00 N ATOM 387 CA PRO A 30 -0.483 -0.400 -10.798 1.00 0.00 C ATOM 388 C PRO A 30 -0.898 -0.813 -9.373 1.00 0.00 C ATOM 389 O PRO A 30 -0.851 0.001 -8.444 1.00 0.00 O ATOM 390 CB PRO A 30 -1.694 0.108 -11.586 1.00 0.00 C ATOM 391 CG PRO A 30 -2.221 -1.069 -12.359 1.00 0.00 C ATOM 392 CD PRO A 30 -1.134 -2.125 -12.393 1.00 0.00 C ATOM 0 HA PRO A 30 0.302 0.339 -10.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.456 0.504 -10.915 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.409 0.918 -12.258 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.122 -1.463 -11.888 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.495 -0.770 -13.371 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.471 -3.057 -11.939 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.838 -2.357 -13.416 1.00 0.00 H new ATOM 400 N ASP A 31 -1.311 -2.080 -9.226 1.00 0.00 N ATOM 401 CA ASP A 31 -1.751 -2.622 -7.935 1.00 0.00 C ATOM 402 C ASP A 31 -0.594 -3.248 -7.151 1.00 0.00 C ATOM 403 O ASP A 31 0.392 -3.709 -7.737 1.00 0.00 O ATOM 404 CB ASP A 31 -2.886 -3.650 -8.134 1.00 0.00 C ATOM 405 CG ASP A 31 -2.558 -4.746 -9.143 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.011 -5.790 -8.729 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.849 -4.555 -10.343 1.00 0.00 O ATOM 0 H ASP A 31 -1.349 -2.752 -9.992 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.130 -1.787 -7.347 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.117 -4.111 -7.174 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.784 -3.126 -8.461 1.00 0.00 H new ATOM 412 N GLY A 32 -0.732 -3.243 -5.821 1.00 0.00 N ATOM 413 CA GLY A 32 0.283 -3.812 -4.946 1.00 0.00 C ATOM 414 C GLY A 32 -0.280 -4.246 -3.607 1.00 0.00 C ATOM 415 O GLY A 32 -1.498 -4.257 -3.413 1.00 0.00 O ATOM 0 H GLY A 32 -1.537 -2.851 -5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.743 -4.669 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.071 -3.077 -4.784 1.00 0.00 H new ATOM 419 N THR A 33 0.616 -4.617 -2.691 1.00 0.00 N ATOM 420 CA THR A 33 0.230 -5.052 -1.349 1.00 0.00 C ATOM 421 C THR A 33 0.997 -4.251 -0.299 1.00 0.00 C ATOM 422 O THR A 33 2.160 -3.897 -0.511 1.00 0.00 O ATOM 423 CB THR A 33 0.494 -6.564 -1.138 1.00 0.00 C ATOM 424 OG1 THR A 33 0.375 -7.270 -2.381 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.486 -7.162 -0.132 1.00 0.00 C ATOM 0 H THR A 33 1.622 -4.624 -2.857 1.00 0.00 H new ATOM 0 HA THR A 33 -0.840 -4.876 -1.242 1.00 0.00 H new ATOM 0 HB THR A 33 1.507 -6.668 -0.749 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.131 -7.040 -2.961 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.275 -8.224 -0.006 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.379 -6.654 0.826 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.505 -7.036 -0.498 1.00 0.00 H new ATOM 433 N CYS A 34 0.337 -3.974 0.832 1.00 0.00 N ATOM 434 CA CYS A 34 0.950 -3.208 1.919 1.00 0.00 C ATOM 435 C CYS A 34 1.690 -4.117 2.904 1.00 0.00 C ATOM 436 O CYS A 34 1.074 -4.917 3.623 1.00 0.00 O ATOM 437 CB CYS A 34 -0.106 -2.375 2.653 1.00 0.00 C ATOM 438 SG CYS A 34 -0.632 -0.881 1.752 1.00 0.00 S ATOM 0 H CYS A 34 -0.622 -4.270 1.016 1.00 0.00 H new ATOM 0 HA CYS A 34 1.683 -2.535 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.979 -2.999 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.290 -2.080 3.625 1.00 0.00 H new ATOM 443 N TYR A 35 3.021 -3.984 2.907 1.00 0.00 N ATOM 444 CA TYR A 35 3.895 -4.759 3.789 1.00 0.00 C ATOM 445 C TYR A 35 4.803 -3.829 4.597 1.00 0.00 C ATOM 446 O TYR A 35 5.015 -2.673 4.215 1.00 0.00 O ATOM 447 CB TYR A 35 4.746 -5.747 2.976 1.00 0.00 C ATOM 448 CG TYR A 35 4.022 -7.023 2.581 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.753 -8.015 3.521 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.619 -7.240 1.268 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.101 -9.180 3.164 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.968 -8.405 0.905 1.00 0.00 C ATOM 453 CZ TYR A 35 2.712 -9.370 1.856 1.00 0.00 C ATOM 454 OH TYR A 35 2.064 -10.530 1.497 1.00 0.00 O ATOM 0 H TYR A 35 3.520 -3.336 2.298 1.00 0.00 H new ATOM 0 HA TYR A 35 3.267 -5.323 4.478 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.096 -5.248 2.072 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.630 -6.010 3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.059 -7.871 4.547 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.817 -6.487 0.520 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.897 -9.938 3.906 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.661 -8.558 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 35 1.857 -10.506 0.539 1.00 0.00 H new ATOM 464 N TYR A 36 5.338 -4.345 5.712 1.00 0.00 N ATOM 465 CA TYR A 36 6.225 -3.571 6.585 1.00 0.00 C ATOM 466 C TYR A 36 7.692 -3.795 6.213 1.00 0.00 C ATOM 467 O TYR A 36 8.112 -4.930 5.970 1.00 0.00 O ATOM 468 CB TYR A 36 5.985 -3.956 8.051 1.00 0.00 C ATOM 469 CG TYR A 36 6.421 -2.900 9.048 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.557 -1.884 9.438 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.697 -2.924 9.599 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.952 -0.922 10.347 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.099 -1.966 10.510 1.00 0.00 C ATOM 474 CZ TYR A 36 7.223 -0.967 10.880 1.00 0.00 C ATOM 475 OH TYR A 36 7.620 -0.010 11.786 1.00 0.00 O ATOM 0 H TYR A 36 5.170 -5.299 6.030 1.00 0.00 H new ATOM 0 HA TYR A 36 5.999 -2.513 6.452 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.923 -4.158 8.193 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.517 -4.883 8.264 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.560 -1.846 9.024 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.386 -3.704 9.310 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.269 -0.138 10.639 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.093 -1.999 10.930 1.00 0.00 H new ATOM 0 HH TYR A 36 7.441 0.881 11.420 1.00 0.00 H new ATOM 485 N LEU A 37 8.457 -2.698 6.173 1.00 0.00 N ATOM 486 CA LEU A 37 9.881 -2.748 5.840 1.00 0.00 C ATOM 487 C LEU A 37 10.739 -2.715 7.104 1.00 0.00 C ATOM 488 O LEU A 37 11.493 -3.685 7.330 1.00 0.00 O ATOM 489 CB LEU A 37 10.258 -1.584 4.910 1.00 0.00 C ATOM 490 CG LEU A 37 9.765 -1.702 3.463 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.602 -0.321 2.848 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.726 -2.540 2.626 1.00 0.00 C ATOM 493 OXT LEU A 37 10.644 -1.726 7.864 1.00 0.00 O ATOM 0 H LEU A 37 8.108 -1.760 6.369 1.00 0.00 H new ATOM 0 HA LEU A 37 10.073 -3.687 5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.863 -0.661 5.335 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.344 -1.490 4.898 1.00 0.00 H new ATOM 0 HG LEU A 37 8.796 -2.202 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.252 -0.419 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.876 0.251 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.561 0.196 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.354 -2.608 1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.710 -2.071 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.802 -3.540 3.052 1.00 0.00 H new