USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 4 GLN : amide:sc= 0.232 K(o=0.49,f=-2.6!) USER MOD Set 1.2: A 12 THR OG1 : rot 81:sc= 0.258 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.0905 K(o=0.091,f=-0.6) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.290 0.241 -2.666 1.00 25.00 N ATOM 11 CA CYS A 2 5.705 0.118 -2.235 1.00 25.00 C ATOM 12 C CYS A 2 6.333 1.515 -2.228 1.00 25.00 C ATOM 13 O CYS A 2 5.690 2.439 -2.748 1.00 25.00 O ATOM 14 CB CYS A 2 6.453 -0.780 -3.204 1.00 25.00 C ATOM 15 SG CYS A 2 6.194 -0.336 -4.934 1.00 25.00 S ATOM 0 HA CYS A 2 5.760 -0.318 -1.237 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.519 -0.736 -2.980 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.137 -1.812 -3.050 1.00 25.00 H new ATOM 20 N PRO A 3 7.504 1.716 -1.595 1.00 25.00 N ATOM 21 CA PRO A 3 8.064 3.089 -1.533 1.00 25.00 C ATOM 22 C PRO A 3 8.687 3.630 -2.852 1.00 25.00 C ATOM 23 O PRO A 3 9.883 3.829 -2.963 1.00 25.00 O ATOM 24 CB PRO A 3 9.117 2.991 -0.422 1.00 25.00 C ATOM 25 CG PRO A 3 9.614 1.603 -0.559 1.00 25.00 C ATOM 26 CD PRO A 3 8.357 0.772 -0.847 1.00 25.00 C ATOM 0 HA PRO A 3 7.267 3.809 -1.347 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.915 3.721 -0.556 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.684 3.170 0.562 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.339 1.519 -1.368 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.112 1.268 0.351 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.586 -0.118 -1.433 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.877 0.434 0.071 1.00 25.00 H new ATOM 34 N GLN A 4 7.835 3.778 -3.847 1.00 25.00 N ATOM 35 CA GLN A 4 8.178 4.366 -5.122 1.00 25.00 C ATOM 36 C GLN A 4 7.328 5.592 -5.297 1.00 25.00 C ATOM 37 O GLN A 4 7.343 6.222 -6.320 1.00 25.00 O ATOM 38 CB GLN A 4 7.894 3.348 -6.240 1.00 25.00 C ATOM 39 CG GLN A 4 8.961 2.195 -6.379 1.00 25.00 C ATOM 40 CD GLN A 4 10.095 2.542 -7.235 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.173 3.657 -7.786 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.007 1.604 -7.382 1.00 25.00 N ATOM 0 H GLN A 4 6.860 3.484 -3.787 1.00 25.00 H new ATOM 0 HA GLN A 4 9.233 4.636 -5.164 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.917 2.899 -6.062 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.832 3.881 -7.189 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.332 1.934 -5.388 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.473 1.307 -6.780 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.897 0.707 -6.909 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.824 1.774 -7.969 1.00 25.00 H new ATOM 51 N GLY A 5 6.566 5.934 -4.275 1.00 25.00 N ATOM 52 CA GLY A 5 5.707 7.117 -4.363 1.00 25.00 C ATOM 53 C GLY A 5 5.377 7.775 -3.054 1.00 25.00 C ATOM 54 O GLY A 5 4.252 8.146 -2.788 1.00 25.00 O ATOM 0 H GLY A 5 6.518 5.428 -3.391 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.193 7.851 -5.006 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.775 6.832 -4.852 1.00 25.00 H new ATOM 58 N ARG A 6 6.368 7.879 -2.220 1.00 25.00 N ATOM 59 CA ARG A 6 6.197 8.514 -0.936 1.00 25.00 C ATOM 60 C ARG A 6 6.708 9.927 -1.136 1.00 25.00 C ATOM 61 O ARG A 6 7.378 10.193 -2.122 1.00 25.00 O ATOM 62 CB ARG A 6 6.973 7.802 0.194 1.00 25.00 C ATOM 63 CG ARG A 6 6.685 6.290 0.261 1.00 25.00 C ATOM 64 CD ARG A 6 5.208 6.000 0.631 1.00 25.00 C ATOM 65 NE ARG A 6 4.942 6.183 2.083 1.00 25.00 N ATOM 66 CZ ARG A 6 3.782 5.990 2.698 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.729 5.566 2.056 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.699 6.228 3.980 1.00 25.00 N ATOM 0 H ARG A 6 7.310 7.532 -2.402 1.00 25.00 H new ATOM 0 HA ARG A 6 5.154 8.480 -0.620 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.042 7.957 0.047 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.714 8.259 1.149 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.915 5.833 -0.702 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.342 5.827 0.998 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.556 6.660 0.059 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.958 4.979 0.344 1.00 25.00 H new ATOM 0 HE ARG A 6 5.726 6.486 2.661 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.785 5.374 1.056 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.850 5.426 2.554 1.00 25.00 H new ATOM 0 HH21 ARG A 6 4.518 6.557 4.492 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.815 6.085 4.469 1.00 25.00 H new ATOM 82 N GLY A 7 6.416 10.778 -0.144 1.00 25.00 N ATOM 83 CA GLY A 7 6.847 12.171 -0.224 1.00 25.00 C ATOM 84 C GLY A 7 8.257 12.395 -0.735 1.00 25.00 C ATOM 85 O GLY A 7 8.423 13.139 -1.670 1.00 25.00 O ATOM 0 H GLY A 7 5.898 10.532 0.699 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.156 12.709 -0.872 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.765 12.615 0.768 1.00 25.00 H new ATOM 89 N ASP A 8 9.259 11.792 -0.107 1.00 25.00 N ATOM 90 CA ASP A 8 10.664 11.932 -0.556 1.00 25.00 C ATOM 91 C ASP A 8 11.143 10.716 -1.390 1.00 25.00 C ATOM 92 O ASP A 8 12.348 10.564 -1.625 1.00 25.00 O ATOM 93 CB ASP A 8 11.559 12.187 0.644 1.00 25.00 C ATOM 94 CG ASP A 8 11.597 13.688 1.043 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.415 14.419 0.480 1.00 25.00 O ATOM 96 OD2 ASP A 8 10.820 14.103 1.942 1.00 25.00 O ATOM 0 H ASP A 8 9.139 11.200 0.715 1.00 25.00 H new ATOM 0 HA ASP A 8 10.724 12.790 -1.226 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.206 11.597 1.490 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.570 11.847 0.419 1.00 25.00 H new ATOM 101 N TRP A 9 10.223 9.893 -1.844 1.00 25.00 N ATOM 102 CA TRP A 9 10.601 8.719 -2.666 1.00 25.00 C ATOM 103 C TRP A 9 9.996 8.944 -4.009 1.00 25.00 C ATOM 104 O TRP A 9 8.893 8.498 -4.304 1.00 25.00 O ATOM 105 CB TRP A 9 10.098 7.392 -2.086 1.00 25.00 C ATOM 106 CG TRP A 9 10.932 6.848 -0.994 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.737 5.764 -1.024 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.053 7.392 0.332 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.379 5.579 0.182 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.995 6.588 1.027 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.482 8.495 1.003 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.379 6.860 2.363 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.841 8.748 2.318 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.777 7.930 2.995 1.00 25.00 C ATOM 0 H TRP A 9 9.222 9.994 -1.673 1.00 25.00 H new ATOM 0 HA TRP A 9 11.687 8.634 -2.701 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.083 7.533 -1.716 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.045 6.656 -2.888 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.862 5.123 -1.884 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.027 4.823 0.406 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.773 9.135 0.498 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.115 6.253 2.869 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.398 9.586 2.836 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.025 8.147 4.024 1.00 25.00 H new ATOM 125 N ALA A 10 10.734 9.714 -4.804 1.00 25.00 N ATOM 126 CA ALA A 10 10.348 9.997 -6.186 1.00 25.00 C ATOM 127 C ALA A 10 10.453 8.644 -6.957 1.00 25.00 C ATOM 128 O ALA A 10 11.284 7.767 -6.637 1.00 25.00 O ATOM 129 CB ALA A 10 11.301 11.050 -6.808 1.00 25.00 C ATOM 0 H ALA A 10 11.607 10.156 -4.514 1.00 25.00 H new ATOM 0 HA ALA A 10 9.338 10.404 -6.239 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.001 11.250 -7.837 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.251 11.973 -6.230 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.322 10.669 -6.796 1.00 25.00 H new ATOM 135 N PRO A 11 9.588 8.442 -7.960 1.00 25.00 N ATOM 136 CA PRO A 11 9.638 7.110 -8.602 1.00 25.00 C ATOM 137 C PRO A 11 10.801 6.854 -9.512 1.00 25.00 C ATOM 138 O PRO A 11 11.621 7.716 -9.803 1.00 25.00 O ATOM 139 CB PRO A 11 8.329 7.093 -9.378 1.00 25.00 C ATOM 140 CG PRO A 11 7.967 8.520 -9.650 1.00 25.00 C ATOM 141 CD PRO A 11 8.508 9.301 -8.481 1.00 25.00 C ATOM 0 HA PRO A 11 9.767 6.326 -7.856 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.439 6.538 -10.310 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.546 6.599 -8.803 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.403 8.864 -10.588 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.887 8.641 -9.737 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.885 10.276 -8.790 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.740 9.480 -7.729 1.00 25.00 H new ATOM 149 N THR A 12 10.939 5.610 -9.942 1.00 25.00 N ATOM 150 CA THR A 12 12.011 5.211 -10.862 1.00 25.00 C ATOM 151 C THR A 12 11.466 4.985 -12.294 1.00 25.00 C ATOM 152 O THR A 12 10.400 4.301 -12.463 1.00 25.00 O ATOM 153 CB THR A 12 12.609 3.900 -10.370 1.00 25.00 C ATOM 154 OG1 THR A 12 12.962 4.066 -9.001 1.00 25.00 O ATOM 155 CG2 THR A 12 13.870 3.468 -11.138 1.00 25.00 C ATOM 0 H THR A 12 10.319 4.847 -9.670 1.00 25.00 H new ATOM 0 HA THR A 12 12.756 6.006 -10.889 1.00 25.00 H new ATOM 0 HB THR A 12 11.858 3.125 -10.525 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.166 3.951 -8.442 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.239 2.526 -10.731 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.627 3.338 -12.193 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.639 4.234 -11.035 1.00 25.00 H new ATOM 163 N SER A 13 12.081 5.550 -13.309 1.00 25.00 N ATOM 164 CA SER A 13 11.618 5.396 -14.667 1.00 25.00 C ATOM 165 C SER A 13 11.893 3.955 -15.033 1.00 25.00 C ATOM 166 O SER A 13 12.957 3.383 -14.717 1.00 25.00 O ATOM 167 CB SER A 13 12.401 6.327 -15.617 1.00 25.00 C ATOM 168 OG SER A 13 13.813 6.289 -15.352 1.00 25.00 O ATOM 0 H SER A 13 12.916 6.129 -13.215 1.00 25.00 H new ATOM 0 HA SER A 13 10.562 5.650 -14.754 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.216 6.032 -16.650 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.037 7.349 -15.507 1.00 25.00 H new ATOM 0 HG SER A 13 14.278 6.888 -15.972 1.00 25.00 H new ATOM 174 N CYS A 14 10.938 3.394 -15.725 1.00 25.00 N ATOM 175 CA CYS A 14 10.994 1.992 -16.060 1.00 25.00 C ATOM 176 C CYS A 14 10.419 1.797 -17.499 1.00 25.00 C ATOM 177 O CYS A 14 9.745 2.666 -18.051 1.00 25.00 O ATOM 178 CB CYS A 14 10.088 1.199 -15.105 1.00 25.00 C ATOM 179 SG CYS A 14 8.437 1.962 -15.031 1.00 25.00 S ATOM 0 H CYS A 14 10.112 3.883 -16.069 1.00 25.00 H new ATOM 0 HA CYS A 14 12.026 1.649 -15.990 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.005 0.166 -15.444 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.530 1.173 -14.109 1.00 25.00 H new ATOM 184 N SER A 15 10.602 0.586 -18.011 1.00 25.00 N ATOM 185 CA SER A 15 10.027 0.181 -19.305 1.00 25.00 C ATOM 186 C SER A 15 9.372 -1.188 -19.138 1.00 25.00 C ATOM 187 O SER A 15 8.659 -1.623 -20.010 1.00 25.00 O ATOM 188 CB SER A 15 11.141 0.139 -20.391 1.00 25.00 C ATOM 189 OG SER A 15 11.957 1.278 -20.388 1.00 25.00 O ATOM 0 H SER A 15 11.147 -0.144 -17.552 1.00 25.00 H new ATOM 0 HA SER A 15 9.275 0.901 -19.627 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.760 -0.744 -20.233 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.679 0.033 -21.373 1.00 25.00 H new ATOM 0 HG SER A 15 12.638 1.195 -21.088 1.00 25.00 H new ATOM 195 N GLN A 16 9.561 -1.832 -18.020 1.00 25.00 N ATOM 196 CA GLN A 16 8.919 -3.116 -17.705 1.00 25.00 C ATOM 197 C GLN A 16 8.724 -3.198 -16.203 1.00 25.00 C ATOM 198 O GLN A 16 9.422 -2.486 -15.433 1.00 25.00 O ATOM 199 CB GLN A 16 9.763 -4.304 -18.222 1.00 25.00 C ATOM 200 CG GLN A 16 11.025 -4.508 -17.494 1.00 25.00 C ATOM 201 CD GLN A 16 11.941 -5.579 -18.109 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.519 -6.368 -18.981 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.198 -5.598 -17.657 1.00 25.00 N ATOM 0 H GLN A 16 10.172 -1.490 -17.278 1.00 25.00 H new ATOM 0 HA GLN A 16 7.952 -3.174 -18.205 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.167 -5.214 -18.156 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.987 -4.145 -19.277 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.566 -3.562 -17.455 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.797 -4.788 -16.465 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.493 -4.932 -16.943 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.862 -6.279 -18.026 1.00 25.00 H new ATOM 212 N ASP A 17 7.805 -4.068 -15.796 1.00 25.00 N ATOM 213 CA ASP A 17 7.513 -4.278 -14.362 1.00 25.00 C ATOM 214 C ASP A 17 8.714 -4.832 -13.626 1.00 25.00 C ATOM 215 O ASP A 17 8.869 -4.639 -12.419 1.00 25.00 O ATOM 216 CB ASP A 17 6.361 -5.279 -14.160 1.00 25.00 C ATOM 217 CG ASP A 17 5.041 -4.847 -14.819 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.832 -3.623 -14.997 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.307 -5.720 -15.263 1.00 25.00 O ATOM 0 H ASP A 17 7.246 -4.642 -16.427 1.00 25.00 H new ATOM 0 HA ASP A 17 7.241 -3.299 -13.967 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.658 -6.247 -14.564 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.195 -5.417 -13.092 1.00 25.00 H new ATOM 224 N SER A 18 9.551 -5.610 -14.313 1.00 25.00 N ATOM 225 CA SER A 18 10.753 -6.190 -13.692 1.00 25.00 C ATOM 226 C SER A 18 11.755 -5.093 -13.229 1.00 25.00 C ATOM 227 O SER A 18 12.606 -5.384 -12.381 1.00 25.00 O ATOM 228 CB SER A 18 11.465 -7.167 -14.675 1.00 25.00 C ATOM 229 OG SER A 18 12.593 -7.868 -14.062 1.00 25.00 O ATOM 0 H SER A 18 9.424 -5.855 -15.295 1.00 25.00 H new ATOM 0 HA SER A 18 10.422 -6.740 -12.811 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.743 -7.898 -15.039 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.818 -6.609 -15.542 1.00 25.00 H new ATOM 0 HG SER A 18 13.002 -8.468 -14.720 1.00 25.00 H new ATOM 235 N ASP A 19 11.671 -3.886 -13.810 1.00 25.00 N ATOM 236 CA ASP A 19 12.544 -2.793 -13.363 1.00 25.00 C ATOM 237 C ASP A 19 12.105 -2.258 -11.969 1.00 25.00 C ATOM 238 O ASP A 19 12.818 -1.502 -11.331 1.00 25.00 O ATOM 239 CB ASP A 19 12.489 -1.606 -14.346 1.00 25.00 C ATOM 240 CG ASP A 19 12.968 -1.958 -15.774 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.614 -3.010 -15.964 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.589 -1.234 -16.714 1.00 50.00 O ATOM 0 H ASP A 19 11.029 -3.647 -14.566 1.00 25.00 H new ATOM 0 HA ASP A 19 13.553 -3.201 -13.312 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.465 -1.235 -14.397 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.103 -0.794 -13.956 1.00 25.00 H new ATOM 247 N CYS A 20 10.959 -2.681 -11.473 1.00 25.00 N ATOM 248 CA CYS A 20 10.408 -2.119 -10.252 1.00 25.00 C ATOM 249 C CYS A 20 10.580 -3.021 -8.988 1.00 25.00 C ATOM 250 O CYS A 20 11.153 -4.123 -9.075 1.00 25.00 O ATOM 251 CB CYS A 20 8.922 -1.786 -10.459 1.00 25.00 C ATOM 252 SG CYS A 20 8.674 -0.725 -11.914 1.00 25.00 S ATOM 0 H CYS A 20 10.389 -3.413 -11.896 1.00 25.00 H new ATOM 0 HA CYS A 20 10.985 -1.216 -10.051 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.355 -2.709 -10.579 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.533 -1.286 -9.572 1.00 25.00 H new ATOM 257 N LEU A 21 10.087 -2.561 -7.841 1.00 25.00 N ATOM 258 CA LEU A 21 10.150 -3.367 -6.646 1.00 25.00 C ATOM 259 C LEU A 21 9.049 -4.436 -6.751 1.00 25.00 C ATOM 260 O LEU A 21 8.187 -4.396 -7.632 1.00 25.00 O ATOM 261 CB LEU A 21 9.923 -2.515 -5.426 1.00 25.00 C ATOM 262 CG LEU A 21 11.062 -1.573 -5.052 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.552 -0.570 -3.982 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.310 -2.300 -4.498 1.00 25.00 C ATOM 0 H LEU A 21 9.648 -1.648 -7.723 1.00 25.00 H new ATOM 0 HA LEU A 21 11.132 -3.831 -6.553 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.023 -1.921 -5.583 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.727 -3.172 -4.579 1.00 25.00 H new ATOM 0 HG LEU A 21 11.369 -1.068 -5.968 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.359 0.109 -3.706 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.718 0.003 -4.388 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.221 -1.117 -3.099 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.079 -1.567 -4.253 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.039 -2.855 -3.600 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.693 -2.990 -5.250 1.00 25.00 H new ATOM 276 N ALA A 22 9.129 -5.432 -5.889 1.00 25.00 N ATOM 277 CA ALA A 22 8.160 -6.535 -5.911 1.00 25.00 C ATOM 278 C ALA A 22 6.746 -6.086 -5.527 1.00 25.00 C ATOM 279 O ALA A 22 6.587 -5.443 -4.487 1.00 25.00 O ATOM 280 CB ALA A 22 8.634 -7.678 -4.995 1.00 25.00 C ATOM 0 H ALA A 22 9.845 -5.509 -5.167 1.00 25.00 H new ATOM 0 HA ALA A 22 8.106 -6.895 -6.938 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.907 -8.490 -5.020 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.600 -8.045 -5.342 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.731 -7.309 -3.974 1.00 25.00 H new ATOM 286 N GLY A 23 5.755 -6.435 -6.357 1.00 25.00 N ATOM 287 CA GLY A 23 4.375 -6.091 -6.072 1.00 25.00 C ATOM 288 C GLY A 23 4.010 -4.705 -6.624 1.00 25.00 C ATOM 289 O GLY A 23 2.889 -4.248 -6.456 1.00 25.00 O ATOM 0 H GLY A 23 5.892 -6.953 -7.225 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.715 -6.842 -6.508 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.210 -6.109 -4.995 1.00 25.00 H new ATOM 293 N CYS A 24 4.978 -4.119 -7.370 1.00 25.00 N ATOM 294 CA CYS A 24 4.821 -2.836 -8.013 1.00 25.00 C ATOM 295 C CYS A 24 4.968 -3.068 -9.506 1.00 25.00 C ATOM 296 O CYS A 24 5.611 -4.046 -9.892 1.00 25.00 O ATOM 297 CB CYS A 24 5.900 -1.898 -7.528 1.00 25.00 C ATOM 298 SG CYS A 24 6.352 -2.166 -5.788 1.00 25.00 S ATOM 0 H CYS A 24 5.890 -4.546 -7.530 1.00 25.00 H new ATOM 0 HA CYS A 24 3.852 -2.393 -7.785 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.786 -2.021 -8.150 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.562 -0.869 -7.655 1.00 25.00 H new ATOM 303 N VAL A 25 4.409 -2.196 -10.326 1.00 25.00 N ATOM 304 CA VAL A 25 4.388 -2.346 -11.795 1.00 25.00 C ATOM 305 C VAL A 25 4.857 -1.045 -12.453 1.00 25.00 C ATOM 306 O VAL A 25 4.910 -0.004 -11.819 1.00 25.00 O ATOM 307 CB VAL A 25 2.918 -2.661 -12.315 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.527 -4.079 -11.891 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.875 -1.578 -11.753 1.00 25.00 C ATOM 0 H VAL A 25 3.947 -1.347 -9.999 1.00 25.00 H new ATOM 0 HA VAL A 25 5.050 -3.172 -12.056 1.00 25.00 H new ATOM 0 HB VAL A 25 2.896 -2.600 -13.403 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.520 -4.300 -12.245 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.228 -4.794 -12.322 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.554 -4.154 -10.804 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.875 -1.811 -12.120 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.876 -1.603 -10.663 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.164 -0.584 -12.094 1.00 25.00 H new ATOM 319 N CYS A 26 5.156 -1.104 -13.746 1.00 25.00 N ATOM 320 CA CYS A 26 5.559 0.078 -14.491 1.00 25.00 C ATOM 321 C CYS A 26 4.239 0.744 -14.970 1.00 25.00 C ATOM 322 O CYS A 26 3.494 0.179 -15.786 1.00 25.00 O ATOM 323 CB CYS A 26 6.473 -0.318 -15.656 1.00 25.00 C ATOM 324 SG CYS A 26 7.324 1.068 -16.484 1.00 25.00 S ATOM 0 H CYS A 26 5.126 -1.961 -14.299 1.00 25.00 H new ATOM 0 HA CYS A 26 6.136 0.777 -13.886 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.225 -1.015 -15.286 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.879 -0.853 -16.397 1.00 25.00 H new ATOM 329 N GLY A 27 3.928 1.899 -14.397 1.00 25.00 N ATOM 330 CA GLY A 27 2.630 2.521 -14.624 1.00 25.00 C ATOM 331 C GLY A 27 2.588 3.405 -15.883 1.00 25.00 C ATOM 332 O GLY A 27 3.634 3.624 -16.521 1.00 25.00 O ATOM 0 H GLY A 27 4.549 2.420 -13.778 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.872 1.742 -14.710 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.368 3.126 -13.756 1.00 25.00 H new ATOM 336 N PRO A 28 1.433 4.004 -16.216 1.00 25.00 N ATOM 337 CA PRO A 28 1.338 4.825 -17.410 1.00 25.00 C ATOM 338 C PRO A 28 2.018 6.189 -17.318 1.00 25.00 C ATOM 339 O PRO A 28 2.287 6.897 -18.270 1.00 25.00 O ATOM 340 CB PRO A 28 -0.162 4.980 -17.621 1.00 25.00 C ATOM 341 CG PRO A 28 -0.753 4.914 -16.242 1.00 25.00 C ATOM 342 CD PRO A 28 0.139 3.957 -15.495 1.00 25.00 C ATOM 0 HA PRO A 28 1.865 4.348 -18.236 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.397 5.927 -18.107 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.556 4.188 -18.258 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.767 5.896 -15.769 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.783 4.558 -16.268 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.256 4.256 -14.453 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.276 2.949 -15.493 1.00 25.00 H new ATOM 350 N ASN A 29 2.404 6.515 -16.095 1.00 25.00 N ATOM 351 CA ASN A 29 3.261 7.665 -15.832 1.00 25.00 C ATOM 352 C ASN A 29 4.711 7.435 -16.373 1.00 25.00 C ATOM 353 O ASN A 29 5.512 8.358 -16.520 1.00 25.00 O ATOM 354 CB ASN A 29 3.292 7.916 -14.325 1.00 25.00 C ATOM 355 CG ASN A 29 3.929 9.227 -13.930 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.973 10.134 -14.690 1.00 25.00 O ATOM 357 ND2 ASN A 29 4.375 9.324 -12.740 1.00 25.00 N ATOM 0 H ASN A 29 2.135 5.995 -15.260 1.00 25.00 H new ATOM 0 HA ASN A 29 2.856 8.534 -16.350 1.00 25.00 H new ATOM 0 HB2 ASN A 29 2.272 7.891 -13.942 1.00 25.00 H new ATOM 0 HB3 ASN A 29 3.833 7.102 -13.843 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.784 10.201 -12.419 1.00 25.00 H new ATOM 0 HD22 ASN A 29 4.323 8.524 -12.109 1.00 25.00 H new ATOM 364 N GLY A 30 4.984 6.174 -16.654 1.00 25.00 N ATOM 365 CA GLY A 30 6.255 5.799 -17.238 1.00 25.00 C ATOM 366 C GLY A 30 7.252 5.547 -16.157 1.00 25.00 C ATOM 367 O GLY A 30 8.491 5.603 -16.337 1.00 25.00 O ATOM 0 H GLY A 30 4.345 5.397 -16.488 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.135 4.905 -17.850 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.611 6.591 -17.897 1.00 25.00 H new ATOM 371 N PHE A 31 6.686 5.344 -14.986 1.00 25.00 N ATOM 372 CA PHE A 31 7.404 5.249 -13.741 1.00 25.00 C ATOM 373 C PHE A 31 6.862 4.079 -12.954 1.00 25.00 C ATOM 374 O PHE A 31 5.698 3.756 -13.101 1.00 25.00 O ATOM 375 CB PHE A 31 7.179 6.513 -12.908 1.00 25.00 C ATOM 376 CG PHE A 31 8.073 7.643 -13.259 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.422 7.607 -12.896 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.599 8.757 -13.945 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.282 8.692 -13.186 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.444 9.869 -14.209 1.00 25.00 C ATOM 381 CZ PHE A 31 9.785 9.832 -13.845 1.00 25.00 C ATOM 0 H PHE A 31 5.678 5.237 -14.875 1.00 25.00 H new ATOM 0 HA PHE A 31 8.466 5.125 -13.953 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.144 6.833 -13.028 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.317 6.269 -11.855 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.813 6.739 -12.387 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.573 8.777 -14.282 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.323 8.645 -12.901 1.00 25.00 H new ATOM 0 HE2 PHE A 31 8.043 10.746 -14.694 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.436 10.665 -14.065 1.00 25.00 H new ATOM 391 N CYS A 32 7.713 3.474 -12.141 1.00 25.00 N ATOM 392 CA CYS A 32 7.304 2.401 -11.212 1.00 25.00 C ATOM 393 C CYS A 32 6.279 2.918 -10.203 1.00 25.00 C ATOM 394 O CYS A 32 6.364 4.069 -9.783 1.00 25.00 O ATOM 395 CB CYS A 32 8.479 1.885 -10.430 1.00 25.00 C ATOM 396 SG CYS A 32 9.664 0.985 -11.461 1.00 25.00 S ATOM 0 H CYS A 32 8.706 3.703 -12.097 1.00 25.00 H new ATOM 0 HA CYS A 32 6.876 1.605 -11.821 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.985 2.722 -9.948 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.122 1.228 -9.637 1.00 25.00 H new ATOM 401 N GLY A 33 5.386 2.043 -9.767 1.00 25.00 N ATOM 402 CA GLY A 33 4.441 2.372 -8.697 1.00 25.00 C ATOM 403 C GLY A 33 3.698 1.171 -8.235 1.00 25.00 C ATOM 404 O GLY A 33 3.648 0.164 -8.979 1.00 50.00 O ATOM 405 OXT GLY A 33 3.267 1.168 -7.029 1.00 50.00 O ATOM 0 H GLY A 33 5.291 1.096 -10.135 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.980 2.812 -7.858 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.735 3.123 -9.052 1.00 25.00 H new