USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 32 TYR OH : rot 180:sc= 0.986 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.74! C(o=-1.8!,f=-5.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 20:sc= 0.433 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.883 K(o=-0.45,f=-5.4!) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.504 K(o=1.2,f=-3.5!) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.0615 USER MOD Set 3.3: A 13 TYR OH : rot 3:sc= 0.641 USER MOD Single : A 4 HIS : no HD1:sc= -0.0882 X(o=-0.088,f=-0.021) USER MOD Single : A 7 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.82) USER MOD Single : A 14 SER OG : rot 180:sc=0.000701 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -19:sc= 0.354 USER MOD Single : A 29 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.44) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 147:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.105 5.261 5.478 1.00 0.00 N ATOM 18 CA GLN A 2 0.102 4.612 5.057 1.00 0.00 C ATOM 19 C GLN A 2 1.033 5.615 4.380 1.00 0.00 C ATOM 20 O GLN A 2 0.611 6.432 3.574 1.00 0.00 O ATOM 21 CB GLN A 2 -0.180 3.396 4.171 1.00 0.00 C ATOM 22 CG GLN A 2 1.066 2.565 3.894 1.00 0.00 C ATOM 23 CD GLN A 2 1.703 2.037 5.168 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.547 2.698 5.779 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.323 0.864 5.576 1.00 0.00 N ATOM 0 HA GLN A 2 0.608 4.229 5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.930 2.768 4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.604 3.732 3.225 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.805 1.727 3.247 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.792 3.172 3.352 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.623 0.343 5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.725 0.464 6.424 1.00 0.00 H new ATOM 34 N SER A 3 2.268 5.538 4.728 1.00 0.00 N ATOM 35 CA SER A 3 3.278 6.464 4.291 1.00 0.00 C ATOM 36 C SER A 3 3.901 6.031 2.976 1.00 0.00 C ATOM 37 O SER A 3 3.715 4.881 2.522 1.00 0.00 O ATOM 38 CB SER A 3 4.353 6.487 5.363 1.00 0.00 C ATOM 39 OG SER A 3 4.728 5.106 5.678 1.00 0.00 O ATOM 0 H SER A 3 2.626 4.809 5.345 1.00 0.00 H new ATOM 0 HA SER A 3 2.831 7.446 4.137 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.222 7.045 5.015 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.986 6.993 6.256 1.00 0.00 H new ATOM 0 HG SER A 3 5.423 5.105 6.369 1.00 0.00 H new ATOM 44 N HIS A 4 4.639 6.948 2.363 1.00 0.00 N ATOM 45 CA HIS A 4 5.428 6.649 1.183 1.00 0.00 C ATOM 46 C HIS A 4 6.393 5.528 1.544 1.00 0.00 C ATOM 47 O HIS A 4 6.946 5.535 2.644 1.00 0.00 O ATOM 48 CB HIS A 4 6.223 7.901 0.746 1.00 0.00 C ATOM 49 CG HIS A 4 7.047 7.727 -0.511 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.409 7.521 -0.503 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.689 7.750 -1.813 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.850 7.429 -1.740 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.827 7.562 -2.556 1.00 0.00 N ATOM 0 H HIS A 4 4.705 7.918 2.672 1.00 0.00 H new ATOM 0 HA HIS A 4 4.780 6.349 0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.523 8.723 0.593 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.886 8.194 1.560 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.690 7.891 -2.199 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.877 7.271 -2.035 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.872 7.531 -3.575 1.00 0.00 H new ATOM 62 N ALA A 5 6.537 4.555 0.652 1.00 0.00 N ATOM 63 CA ALA A 5 7.432 3.396 0.850 1.00 0.00 C ATOM 64 C ALA A 5 6.883 2.391 1.882 1.00 0.00 C ATOM 65 O ALA A 5 7.602 1.485 2.327 1.00 0.00 O ATOM 66 CB ALA A 5 8.873 3.820 1.168 1.00 0.00 C ATOM 0 H ALA A 5 6.038 4.538 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 5 7.462 2.871 -0.105 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.491 2.933 1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.268 4.414 0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.884 4.415 2.082 1.00 0.00 H new ATOM 72 N GLY A 6 5.618 2.550 2.243 1.00 0.00 N ATOM 73 CA GLY A 6 4.957 1.614 3.128 1.00 0.00 C ATOM 74 C GLY A 6 3.955 0.770 2.357 1.00 0.00 C ATOM 75 O GLY A 6 3.579 1.140 1.231 1.00 0.00 O ATOM 0 H GLY A 6 5.030 3.324 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.696 0.969 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.448 2.156 3.925 1.00 0.00 H new ATOM 79 N GLN A 7 3.503 -0.334 2.946 1.00 0.00 N ATOM 80 CA GLN A 7 2.572 -1.240 2.271 1.00 0.00 C ATOM 81 C GLN A 7 1.136 -0.767 2.440 1.00 0.00 C ATOM 82 O GLN A 7 0.559 -0.878 3.514 1.00 0.00 O ATOM 83 CB GLN A 7 2.734 -2.677 2.772 1.00 0.00 C ATOM 84 CG GLN A 7 1.803 -3.686 2.099 1.00 0.00 C ATOM 85 CD GLN A 7 2.043 -5.103 2.573 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.146 -5.464 2.942 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.019 -5.916 2.552 1.00 0.00 N ATOM 0 H GLN A 7 3.765 -0.624 3.888 1.00 0.00 H new ATOM 0 HA GLN A 7 2.811 -1.229 1.208 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.766 -2.990 2.614 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.556 -2.697 3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.768 -3.410 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.942 -3.639 1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.108 -5.581 2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.131 -6.885 2.851 1.00 0.00 H new ATOM 96 N CYS A 8 0.580 -0.253 1.383 1.00 0.00 N ATOM 97 CA CYS A 8 -0.754 0.329 1.413 1.00 0.00 C ATOM 98 C CYS A 8 -1.857 -0.679 1.248 1.00 0.00 C ATOM 99 O CYS A 8 -2.884 -0.554 1.866 1.00 0.00 O ATOM 100 CB CYS A 8 -0.879 1.364 0.338 1.00 0.00 C ATOM 101 SG CYS A 8 -0.401 0.741 -1.310 1.00 0.00 S ATOM 0 H CYS A 8 1.029 -0.219 0.468 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.870 0.771 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.909 1.720 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.255 2.221 0.592 1.00 0.00 H new ATOM 106 N GLY A 9 -1.672 -1.666 0.420 1.00 0.00 N ATOM 107 CA GLY A 9 -2.753 -2.573 0.208 1.00 0.00 C ATOM 108 C GLY A 9 -2.410 -3.688 -0.705 1.00 0.00 C ATOM 109 O GLY A 9 -2.579 -3.591 -1.914 1.00 0.00 O ATOM 0 H GLY A 9 -0.816 -1.857 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.069 -2.982 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.603 -2.026 -0.200 1.00 0.00 H new ATOM 113 N GLY A 10 -1.890 -4.715 -0.145 1.00 0.00 N ATOM 114 CA GLY A 10 -1.612 -5.899 -0.886 1.00 0.00 C ATOM 115 C GLY A 10 -2.528 -6.971 -0.399 1.00 0.00 C ATOM 116 O GLY A 10 -3.245 -6.742 0.583 1.00 0.00 O ATOM 0 H GLY A 10 -1.642 -4.764 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.760 -5.726 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.572 -6.197 -0.753 1.00 0.00 H new ATOM 120 N ILE A 11 -2.537 -8.108 -1.046 1.00 0.00 N ATOM 121 CA ILE A 11 -3.383 -9.212 -0.618 1.00 0.00 C ATOM 122 C ILE A 11 -2.951 -9.671 0.786 1.00 0.00 C ATOM 123 O ILE A 11 -1.800 -10.050 0.995 1.00 0.00 O ATOM 124 CB ILE A 11 -3.306 -10.410 -1.613 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.694 -9.953 -3.030 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.225 -11.546 -1.154 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.542 -11.023 -4.098 1.00 0.00 C ATOM 0 H ILE A 11 -1.971 -8.302 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.415 -8.863 -0.595 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.280 -10.778 -1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.730 -9.613 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.080 -9.095 -3.303 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.160 -12.374 -1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.917 -11.886 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.253 -11.187 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.837 -10.616 -5.065 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.502 -11.348 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.178 -11.874 -3.854 1.00 0.00 H new ATOM 139 N GLY A 12 -3.842 -9.559 1.742 1.00 0.00 N ATOM 140 CA GLY A 12 -3.532 -9.991 3.085 1.00 0.00 C ATOM 141 C GLY A 12 -3.290 -8.826 4.025 1.00 0.00 C ATOM 142 O GLY A 12 -2.872 -9.012 5.169 1.00 0.00 O ATOM 0 H GLY A 12 -4.779 -9.176 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.353 -10.598 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.647 -10.627 3.064 1.00 0.00 H new ATOM 146 N TYR A 13 -3.513 -7.631 3.545 1.00 0.00 N ATOM 147 CA TYR A 13 -3.347 -6.448 4.357 1.00 0.00 C ATOM 148 C TYR A 13 -4.726 -5.959 4.795 1.00 0.00 C ATOM 149 O TYR A 13 -5.581 -5.655 3.957 1.00 0.00 O ATOM 150 CB TYR A 13 -2.576 -5.374 3.562 1.00 0.00 C ATOM 151 CG TYR A 13 -2.282 -4.077 4.304 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.981 -2.928 4.008 1.00 0.00 C ATOM 153 CD2 TYR A 13 -1.292 -4.004 5.280 1.00 0.00 C ATOM 154 CE1 TYR A 13 -2.714 -1.739 4.651 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.023 -2.810 5.936 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.741 -1.679 5.608 1.00 0.00 C ATOM 157 OH TYR A 13 -1.492 -0.476 6.250 1.00 0.00 O ATOM 0 H TYR A 13 -3.813 -7.448 2.587 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.762 -6.671 5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.630 -5.803 3.233 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.147 -5.135 2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.755 -2.960 3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.725 -4.888 5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.276 -0.852 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.258 -2.767 6.697 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.125 0.201 5.933 1.00 0.00 H new ATOM 167 N SER A 14 -4.953 -5.938 6.087 1.00 0.00 N ATOM 168 CA SER A 14 -6.230 -5.545 6.648 1.00 0.00 C ATOM 169 C SER A 14 -6.140 -4.186 7.354 1.00 0.00 C ATOM 170 O SER A 14 -7.134 -3.678 7.909 1.00 0.00 O ATOM 171 CB SER A 14 -6.701 -6.640 7.606 1.00 0.00 C ATOM 172 OG SER A 14 -5.652 -7.008 8.504 1.00 0.00 O ATOM 0 H SER A 14 -4.255 -6.194 6.785 1.00 0.00 H new ATOM 0 HA SER A 14 -6.956 -5.428 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.565 -6.289 8.171 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.024 -7.513 7.039 1.00 0.00 H new ATOM 0 HG SER A 14 -5.971 -7.708 9.111 1.00 0.00 H new ATOM 178 N GLY A 15 -4.955 -3.606 7.332 1.00 0.00 N ATOM 179 CA GLY A 15 -4.741 -2.315 7.941 1.00 0.00 C ATOM 180 C GLY A 15 -5.265 -1.181 7.069 1.00 0.00 C ATOM 181 O GLY A 15 -5.944 -1.436 6.062 1.00 0.00 O ATOM 0 H GLY A 15 -4.127 -4.013 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.236 -2.285 8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.676 -2.171 8.122 1.00 0.00 H new ATOM 185 N PRO A 16 -4.985 0.080 7.424 1.00 0.00 N ATOM 186 CA PRO A 16 -5.426 1.235 6.638 1.00 0.00 C ATOM 187 C PRO A 16 -4.777 1.245 5.254 1.00 0.00 C ATOM 188 O PRO A 16 -3.546 1.297 5.143 1.00 0.00 O ATOM 189 CB PRO A 16 -4.961 2.445 7.464 1.00 0.00 C ATOM 190 CG PRO A 16 -3.886 1.919 8.354 1.00 0.00 C ATOM 191 CD PRO A 16 -4.229 0.483 8.623 1.00 0.00 C ATOM 0 HA PRO A 16 -6.502 1.229 6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.586 3.241 6.820 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.782 2.865 8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.910 2.003 7.876 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.837 2.488 9.283 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.334 -0.125 8.757 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.826 0.376 9.529 1.00 0.00 H new ATOM 199 N THR A 17 -5.593 1.182 4.213 1.00 0.00 N ATOM 200 CA THR A 17 -5.089 1.117 2.852 1.00 0.00 C ATOM 201 C THR A 17 -4.930 2.510 2.256 1.00 0.00 C ATOM 202 O THR A 17 -4.374 2.685 1.162 1.00 0.00 O ATOM 203 CB THR A 17 -6.015 0.254 1.956 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.356 0.780 1.960 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.047 -1.190 2.437 1.00 0.00 C ATOM 0 H THR A 17 -6.610 1.175 4.286 1.00 0.00 H new ATOM 0 HA THR A 17 -4.107 0.646 2.890 1.00 0.00 H new ATOM 0 HB THR A 17 -5.614 0.284 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.927 0.225 1.389 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.703 -1.774 1.792 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.040 -1.607 2.404 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.420 -1.224 3.461 1.00 0.00 H new ATOM 213 N VAL A 18 -5.420 3.490 2.975 1.00 0.00 N ATOM 214 CA VAL A 18 -5.339 4.861 2.558 1.00 0.00 C ATOM 215 C VAL A 18 -3.947 5.431 2.866 1.00 0.00 C ATOM 216 O VAL A 18 -3.443 5.333 4.002 1.00 0.00 O ATOM 217 CB VAL A 18 -6.480 5.726 3.195 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.499 5.610 4.716 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.388 7.188 2.757 1.00 0.00 C ATOM 0 H VAL A 18 -5.888 3.354 3.871 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.486 4.899 1.479 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.424 5.327 2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.304 6.225 5.118 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.660 4.570 5.000 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.546 5.952 5.119 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.195 7.757 3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.429 7.601 3.068 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.475 7.249 1.672 1.00 0.00 H new ATOM 229 N CYS A 19 -3.329 5.977 1.857 1.00 0.00 N ATOM 230 CA CYS A 19 -2.009 6.540 1.969 1.00 0.00 C ATOM 231 C CYS A 19 -2.092 7.987 2.397 1.00 0.00 C ATOM 232 O CYS A 19 -3.168 8.602 2.335 1.00 0.00 O ATOM 233 CB CYS A 19 -1.276 6.449 0.628 1.00 0.00 C ATOM 234 SG CYS A 19 -1.061 4.757 -0.007 1.00 0.00 S ATOM 0 H CYS A 19 -3.731 6.045 0.922 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.457 5.973 2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.825 7.033 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.294 6.910 0.734 1.00 0.00 H new ATOM 239 N ALA A 20 -0.983 8.517 2.858 1.00 0.00 N ATOM 240 CA ALA A 20 -0.882 9.906 3.214 1.00 0.00 C ATOM 241 C ALA A 20 -1.076 10.755 1.967 1.00 0.00 C ATOM 242 O ALA A 20 -0.758 10.301 0.842 1.00 0.00 O ATOM 243 CB ALA A 20 0.462 10.185 3.861 1.00 0.00 C ATOM 0 H ALA A 20 -0.121 7.989 2.996 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.658 10.159 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.526 11.240 4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.566 9.578 4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.261 9.937 3.162 1.00 0.00 H new ATOM 249 N SER A 21 -1.593 11.952 2.144 1.00 0.00 N ATOM 250 CA SER A 21 -1.908 12.824 1.040 1.00 0.00 C ATOM 251 C SER A 21 -0.665 13.091 0.196 1.00 0.00 C ATOM 252 O SER A 21 0.400 13.481 0.711 1.00 0.00 O ATOM 253 CB SER A 21 -2.564 14.132 1.535 1.00 0.00 C ATOM 254 OG SER A 21 -2.939 14.984 0.450 1.00 0.00 O ATOM 0 H SER A 21 -1.806 12.346 3.060 1.00 0.00 H new ATOM 0 HA SER A 21 -2.637 12.325 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.445 13.893 2.131 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.871 14.661 2.189 1.00 0.00 H new ATOM 0 HG SER A 21 -3.352 15.800 0.802 1.00 0.00 H new ATOM 260 N GLY A 22 -0.792 12.831 -1.078 1.00 0.00 N ATOM 261 CA GLY A 22 0.292 12.997 -1.995 1.00 0.00 C ATOM 262 C GLY A 22 0.769 11.673 -2.537 1.00 0.00 C ATOM 263 O GLY A 22 1.366 11.607 -3.620 1.00 0.00 O ATOM 0 H GLY A 22 -1.656 12.497 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.023 13.636 -2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.117 13.505 -1.496 1.00 0.00 H new ATOM 267 N THR A 23 0.473 10.616 -1.829 1.00 0.00 N ATOM 268 CA THR A 23 0.871 9.312 -2.260 1.00 0.00 C ATOM 269 C THR A 23 -0.347 8.459 -2.556 1.00 0.00 C ATOM 270 O THR A 23 -1.416 8.631 -1.934 1.00 0.00 O ATOM 271 CB THR A 23 1.802 8.608 -1.238 1.00 0.00 C ATOM 272 OG1 THR A 23 1.193 8.538 0.056 1.00 0.00 O ATOM 273 CG2 THR A 23 3.130 9.334 -1.123 1.00 0.00 C ATOM 0 H THR A 23 -0.044 10.637 -0.950 1.00 0.00 H new ATOM 0 HA THR A 23 1.448 9.437 -3.176 1.00 0.00 H new ATOM 0 HB THR A 23 1.974 7.596 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.472 9.199 0.114 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.764 8.820 -0.400 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.623 9.346 -2.095 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.957 10.358 -0.791 1.00 0.00 H new ATOM 281 N THR A 24 -0.210 7.593 -3.513 1.00 0.00 N ATOM 282 CA THR A 24 -1.263 6.713 -3.916 1.00 0.00 C ATOM 283 C THR A 24 -0.821 5.272 -3.745 1.00 0.00 C ATOM 284 O THR A 24 0.380 4.991 -3.746 1.00 0.00 O ATOM 285 CB THR A 24 -1.644 6.987 -5.379 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.458 7.028 -6.198 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.392 8.301 -5.504 1.00 0.00 C ATOM 0 H THR A 24 0.652 7.476 -4.045 1.00 0.00 H new ATOM 0 HA THR A 24 -2.138 6.888 -3.290 1.00 0.00 H new ATOM 0 HB THR A 24 -2.294 6.181 -5.719 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.277 6.578 -5.732 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.651 8.474 -6.548 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.302 8.260 -4.906 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.760 9.115 -5.148 1.00 0.00 H new ATOM 295 N CYS A 25 -1.759 4.375 -3.585 1.00 0.00 N ATOM 296 CA CYS A 25 -1.431 2.983 -3.390 1.00 0.00 C ATOM 297 C CYS A 25 -1.117 2.321 -4.720 1.00 0.00 C ATOM 298 O CYS A 25 -2.025 2.028 -5.526 1.00 0.00 O ATOM 299 CB CYS A 25 -2.568 2.244 -2.690 1.00 0.00 C ATOM 300 SG CYS A 25 -2.165 0.526 -2.267 1.00 0.00 S ATOM 0 H CYS A 25 -2.758 4.582 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.548 2.932 -2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.833 2.781 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.448 2.254 -3.334 1.00 0.00 H new ATOM 305 N GLN A 26 0.149 2.120 -4.976 1.00 0.00 N ATOM 306 CA GLN A 26 0.580 1.519 -6.206 1.00 0.00 C ATOM 307 C GLN A 26 0.902 0.069 -5.961 1.00 0.00 C ATOM 308 O GLN A 26 1.739 -0.259 -5.114 1.00 0.00 O ATOM 309 CB GLN A 26 1.812 2.238 -6.754 1.00 0.00 C ATOM 310 CG GLN A 26 1.669 3.753 -6.887 1.00 0.00 C ATOM 311 CD GLN A 26 0.585 4.216 -7.845 1.00 0.00 C ATOM 312 OE1 GLN A 26 -0.432 3.564 -8.049 1.00 0.00 O ATOM 313 NE2 GLN A 26 0.793 5.359 -8.431 1.00 0.00 N ATOM 0 H GLN A 26 0.906 2.368 -4.339 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.220 1.601 -6.941 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.659 2.024 -6.102 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.051 1.823 -7.733 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.464 4.171 -5.901 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.623 4.165 -7.216 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.649 5.881 -8.242 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.100 5.733 -9.079 1.00 0.00 H new ATOM 322 N VAL A 27 0.245 -0.791 -6.675 1.00 0.00 N ATOM 323 CA VAL A 27 0.443 -2.210 -6.526 1.00 0.00 C ATOM 324 C VAL A 27 1.697 -2.617 -7.274 1.00 0.00 C ATOM 325 O VAL A 27 1.779 -2.473 -8.498 1.00 0.00 O ATOM 326 CB VAL A 27 -0.780 -3.011 -7.053 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.590 -4.510 -6.854 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.053 -2.542 -6.368 1.00 0.00 C ATOM 0 H VAL A 27 -0.446 -0.535 -7.380 1.00 0.00 H new ATOM 0 HA VAL A 27 0.553 -2.438 -5.466 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.866 -2.825 -8.124 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.463 -5.041 -7.233 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.298 -4.839 -7.394 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.468 -4.724 -5.792 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.901 -3.112 -6.747 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.965 -2.695 -5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.207 -1.483 -6.573 1.00 0.00 H new ATOM 338 N LEU A 28 2.684 -3.066 -6.547 1.00 0.00 N ATOM 339 CA LEU A 28 3.923 -3.501 -7.140 1.00 0.00 C ATOM 340 C LEU A 28 3.877 -5.007 -7.256 1.00 0.00 C ATOM 341 O LEU A 28 3.725 -5.558 -8.349 1.00 0.00 O ATOM 342 CB LEU A 28 5.113 -3.045 -6.284 1.00 0.00 C ATOM 343 CG LEU A 28 5.235 -1.532 -6.051 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.402 -1.232 -5.136 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.391 -0.784 -7.372 1.00 0.00 C ATOM 0 H LEU A 28 2.654 -3.141 -5.530 1.00 0.00 H new ATOM 0 HA LEU A 28 4.051 -3.060 -8.129 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.047 -3.538 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.031 -3.395 -6.757 1.00 0.00 H new ATOM 0 HG LEU A 28 4.317 -1.189 -5.574 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.475 -0.156 -4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.249 -1.727 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.323 -1.596 -5.590 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.475 0.285 -7.177 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.289 -1.131 -7.883 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.520 -0.971 -8.001 1.00 0.00 H new ATOM 357 N ASN A 29 3.943 -5.657 -6.127 1.00 0.00 N ATOM 358 CA ASN A 29 3.791 -7.091 -6.040 1.00 0.00 C ATOM 359 C ASN A 29 2.332 -7.337 -5.736 1.00 0.00 C ATOM 360 O ASN A 29 1.644 -6.402 -5.360 1.00 0.00 O ATOM 361 CB ASN A 29 4.647 -7.677 -4.899 1.00 0.00 C ATOM 362 CG ASN A 29 6.138 -7.514 -5.080 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.649 -7.476 -6.197 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.853 -7.436 -3.989 1.00 0.00 N ATOM 0 H ASN A 29 4.106 -5.204 -5.228 1.00 0.00 H new ATOM 0 HA ASN A 29 4.113 -7.565 -6.968 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.354 -7.202 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.421 -8.739 -4.802 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.867 -7.340 -4.049 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.397 -7.471 -3.077 1.00 0.00 H new ATOM 371 N PRO A 30 1.813 -8.567 -5.867 1.00 0.00 N ATOM 372 CA PRO A 30 0.408 -8.845 -5.520 1.00 0.00 C ATOM 373 C PRO A 30 0.151 -8.638 -4.018 1.00 0.00 C ATOM 374 O PRO A 30 -0.963 -8.328 -3.583 1.00 0.00 O ATOM 375 CB PRO A 30 0.229 -10.327 -5.893 1.00 0.00 C ATOM 376 CG PRO A 30 1.347 -10.626 -6.836 1.00 0.00 C ATOM 377 CD PRO A 30 2.492 -9.766 -6.400 1.00 0.00 C ATOM 0 HA PRO A 30 -0.286 -8.182 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.276 -10.965 -5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.740 -10.502 -6.361 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.616 -11.682 -6.801 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.061 -10.404 -7.864 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.101 -10.257 -5.641 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.154 -9.521 -7.231 1.00 0.00 H new ATOM 385 N TYR A 31 1.194 -8.798 -3.225 1.00 0.00 N ATOM 386 CA TYR A 31 1.055 -8.649 -1.796 1.00 0.00 C ATOM 387 C TYR A 31 1.694 -7.359 -1.316 1.00 0.00 C ATOM 388 O TYR A 31 1.288 -6.800 -0.303 1.00 0.00 O ATOM 389 CB TYR A 31 1.703 -9.844 -1.088 1.00 0.00 C ATOM 390 CG TYR A 31 1.068 -11.173 -1.421 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.172 -11.758 -0.554 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.362 -11.837 -2.604 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.416 -12.959 -0.843 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.779 -13.041 -2.903 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.112 -13.601 -2.020 1.00 0.00 C ATOM 396 OH TYR A 31 -0.704 -14.809 -2.319 1.00 0.00 O ATOM 0 H TYR A 31 2.135 -9.028 -3.545 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.008 -8.612 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.760 -9.881 -1.353 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.650 -9.687 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.071 -11.259 0.372 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.061 -11.398 -3.300 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.116 -13.401 -0.149 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.019 -13.546 -3.827 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.380 -15.126 -3.188 1.00 0.00 H new ATOM 406 N TYR A 32 2.668 -6.871 -2.033 1.00 0.00 N ATOM 407 CA TYR A 32 3.285 -5.636 -1.644 1.00 0.00 C ATOM 408 C TYR A 32 2.854 -4.505 -2.553 1.00 0.00 C ATOM 409 O TYR A 32 3.211 -4.470 -3.731 1.00 0.00 O ATOM 410 CB TYR A 32 4.814 -5.756 -1.588 1.00 0.00 C ATOM 411 CG TYR A 32 5.504 -4.533 -1.022 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.084 -3.583 -1.851 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.565 -4.328 0.351 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.704 -2.468 -1.329 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.185 -3.217 0.881 1.00 0.00 C ATOM 416 CZ TYR A 32 6.750 -2.290 0.039 1.00 0.00 C ATOM 417 OH TYR A 32 7.367 -1.177 0.564 1.00 0.00 O ATOM 0 H TYR A 32 3.046 -7.302 -2.877 1.00 0.00 H new ATOM 0 HA TYR A 32 2.945 -5.404 -0.635 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.079 -6.623 -0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.191 -5.941 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.049 -3.719 -2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.118 -5.053 1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.151 -1.738 -1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.226 -3.076 1.951 1.00 0.00 H new ATOM 0 HH TYR A 32 7.311 -1.203 1.542 1.00 0.00 H new ATOM 427 N SER A 33 2.149 -3.588 -2.008 1.00 0.00 N ATOM 428 CA SER A 33 1.756 -2.411 -2.708 1.00 0.00 C ATOM 429 C SER A 33 2.305 -1.268 -1.914 1.00 0.00 C ATOM 430 O SER A 33 2.286 -1.328 -0.686 1.00 0.00 O ATOM 431 CB SER A 33 0.240 -2.346 -2.801 1.00 0.00 C ATOM 432 OG SER A 33 -0.267 -3.532 -3.382 1.00 0.00 O ATOM 0 H SER A 33 1.819 -3.628 -1.044 1.00 0.00 H new ATOM 0 HA SER A 33 2.133 -2.390 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.187 -2.208 -1.807 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.058 -1.484 -3.398 1.00 0.00 H new ATOM 0 HG SER A 33 -1.141 -3.740 -2.991 1.00 0.00 H new ATOM 438 N GLN A 34 2.789 -0.263 -2.562 1.00 0.00 N ATOM 439 CA GLN A 34 3.491 0.776 -1.883 1.00 0.00 C ATOM 440 C GLN A 34 2.885 2.134 -2.202 1.00 0.00 C ATOM 441 O GLN A 34 2.439 2.376 -3.331 1.00 0.00 O ATOM 442 CB GLN A 34 4.952 0.715 -2.310 1.00 0.00 C ATOM 443 CG GLN A 34 5.868 1.641 -1.565 1.00 0.00 C ATOM 444 CD GLN A 34 7.297 1.529 -2.033 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.716 2.228 -2.934 1.00 0.00 O ATOM 446 NE2 GLN A 34 8.052 0.667 -1.426 1.00 0.00 N ATOM 0 H GLN A 34 2.711 -0.137 -3.571 1.00 0.00 H new ATOM 0 HA GLN A 34 3.415 0.637 -0.805 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.310 -0.307 -2.183 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.014 0.944 -3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.525 2.668 -1.692 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.818 1.418 -0.499 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.670 0.095 -0.673 1.00 0.00 H new ATOM 0 HE22 GLN A 34 9.028 0.561 -1.701 1.00 0.00 H new ATOM 455 N CYS A 35 2.822 2.993 -1.205 1.00 0.00 N ATOM 456 CA CYS A 35 2.340 4.345 -1.403 1.00 0.00 C ATOM 457 C CYS A 35 3.387 5.167 -2.121 1.00 0.00 C ATOM 458 O CYS A 35 4.494 5.412 -1.591 1.00 0.00 O ATOM 459 CB CYS A 35 1.969 5.010 -0.083 1.00 0.00 C ATOM 460 SG CYS A 35 0.682 4.146 0.845 1.00 0.00 S ATOM 0 H CYS A 35 3.099 2.778 -0.247 1.00 0.00 H new ATOM 0 HA CYS A 35 1.438 4.291 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.862 5.083 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.636 6.028 -0.283 1.00 0.00 H new ATOM 465 N LEU A 36 3.056 5.562 -3.313 1.00 0.00 N ATOM 466 CA LEU A 36 3.908 6.335 -4.156 1.00 0.00 C ATOM 467 C LEU A 36 3.152 7.549 -4.630 1.00 0.00 C ATOM 468 O LEU A 36 3.661 8.662 -4.477 1.00 0.00 O ATOM 469 CB LEU A 36 4.404 5.502 -5.341 1.00 0.00 C ATOM 470 CG LEU A 36 5.285 4.295 -4.991 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.584 3.464 -6.227 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.579 4.761 -4.352 1.00 0.00 C ATOM 473 OXT LEU A 36 1.996 7.404 -5.085 1.00 0.00 O ATOM 0 H LEU A 36 2.154 5.346 -3.737 1.00 0.00 H new ATOM 0 HA LEU A 36 4.786 6.652 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.537 5.145 -5.897 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.965 6.155 -6.009 1.00 0.00 H new ATOM 0 HG LEU A 36 4.741 3.670 -4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.210 2.615 -5.952 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.650 3.102 -6.657 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.107 4.078 -6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.196 3.896 -4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.117 5.406 -5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.356 5.316 -3.441 1.00 0.00 H new