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 16 GLN : amide:sc= -0.0468 K(o=0.067,f=-0.57) USER MOD Set 1.2: A 18 SER OG : rot 180:sc= 0.113 USER MOD Set 2.1: A 4 GLN : amide:sc= -0.331 K(o=-0.33,f=-2.7) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 39:sc= 0.0667 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0938 K(o=-0.094,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.275 0.061 -2.427 1.00 25.00 N ATOM 11 CA CYS A 2 5.743 0.091 -2.175 1.00 25.00 C ATOM 12 C CYS A 2 6.214 1.557 -2.156 1.00 25.00 C ATOM 13 O CYS A 2 5.439 2.404 -2.609 1.00 25.00 O ATOM 14 CB CYS A 2 6.465 -0.668 -3.281 1.00 25.00 C ATOM 15 SG CYS A 2 5.824 -0.382 -4.950 1.00 25.00 S ATOM 0 HA CYS A 2 5.966 -0.379 -1.217 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.520 -0.393 -3.261 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.410 -1.735 -3.065 1.00 25.00 H new ATOM 20 N PRO A 3 7.398 1.876 -1.616 1.00 25.00 N ATOM 21 CA PRO A 3 7.801 3.305 -1.520 1.00 25.00 C ATOM 22 C PRO A 3 8.311 3.939 -2.836 1.00 25.00 C ATOM 23 O PRO A 3 9.421 4.428 -2.909 1.00 25.00 O ATOM 24 CB PRO A 3 8.927 3.272 -0.472 1.00 25.00 C ATOM 25 CG PRO A 3 9.562 2.003 -0.712 1.00 25.00 C ATOM 26 CD PRO A 3 8.403 1.020 -0.988 1.00 25.00 C ATOM 0 HA PRO A 3 6.942 3.926 -1.266 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.622 4.101 -0.602 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.535 3.341 0.543 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.244 2.057 -1.561 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.150 1.687 0.150 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.710 0.207 -1.645 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.031 0.565 -0.070 1.00 25.00 H new ATOM 34 N GLN A 4 7.497 3.856 -3.871 1.00 25.00 N ATOM 35 CA GLN A 4 7.774 4.468 -5.149 1.00 25.00 C ATOM 36 C GLN A 4 6.718 5.517 -5.361 1.00 25.00 C ATOM 37 O GLN A 4 6.465 5.967 -6.460 1.00 25.00 O ATOM 38 CB GLN A 4 7.731 3.400 -6.257 1.00 25.00 C ATOM 39 CG GLN A 4 8.929 2.374 -6.207 1.00 25.00 C ATOM 40 CD GLN A 4 10.152 2.884 -6.846 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.280 4.076 -7.121 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.082 1.985 -7.127 1.00 25.00 N ATOM 0 H GLN A 4 6.611 3.352 -3.843 1.00 25.00 H new ATOM 0 HA GLN A 4 8.766 4.920 -5.175 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.792 2.851 -6.182 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.732 3.897 -7.227 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.145 2.127 -5.168 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.628 1.449 -6.698 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.936 1.006 -6.881 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.945 2.271 -7.589 1.00 25.00 H new ATOM 51 N GLY A 5 6.090 5.916 -4.272 1.00 25.00 N ATOM 52 CA GLY A 5 5.115 6.996 -4.367 1.00 25.00 C ATOM 53 C GLY A 5 4.805 7.745 -3.089 1.00 25.00 C ATOM 54 O GLY A 5 3.664 8.097 -2.805 1.00 25.00 O ATOM 0 H GLY A 5 6.227 5.527 -3.339 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.473 7.714 -5.104 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.184 6.581 -4.753 1.00 25.00 H new ATOM 58 N ARG A 6 5.838 7.990 -2.337 1.00 25.00 N ATOM 59 CA ARG A 6 5.696 8.776 -1.131 1.00 25.00 C ATOM 60 C ARG A 6 6.017 10.216 -1.508 1.00 25.00 C ATOM 61 O ARG A 6 6.549 10.452 -2.579 1.00 25.00 O ATOM 62 CB ARG A 6 6.638 8.297 -0.031 1.00 25.00 C ATOM 63 CG ARG A 6 6.497 6.844 0.306 1.00 25.00 C ATOM 64 CD ARG A 6 6.970 6.555 1.701 1.00 25.00 C ATOM 65 NE ARG A 6 7.141 5.111 1.961 1.00 25.00 N ATOM 66 CZ ARG A 6 6.168 4.255 2.266 1.00 25.00 C ATOM 67 NH1 ARG A 6 4.912 4.628 2.277 1.00 25.00 N ATOM 68 NH2 ARG A 6 6.462 3.024 2.522 1.00 25.00 N ATOM 0 H ARG A 6 6.785 7.663 -2.529 1.00 25.00 H new ATOM 0 HA ARG A 6 4.684 8.680 -0.738 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.666 8.489 -0.339 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.459 8.886 0.868 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.454 6.546 0.205 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.069 6.247 -0.404 1.00 25.00 H new ATOM 0 HD2 ARG A 6 7.918 7.065 1.871 1.00 25.00 H new ATOM 0 HD3 ARG A 6 6.255 6.966 2.414 1.00 25.00 H new ATOM 0 HE ARG A 6 8.088 4.737 1.902 1.00 25.00 H new ATOM 0 HH11 ARG A 6 4.664 5.591 2.049 1.00 25.00 H new ATOM 0 HH12 ARG A 6 4.182 3.956 2.514 1.00 25.00 H new ATOM 0 HH21 ARG A 6 7.433 2.714 2.490 1.00 25.00 H new ATOM 0 HH22 ARG A 6 5.723 2.361 2.757 1.00 25.00 H new ATOM 82 N GLY A 7 5.762 11.123 -0.552 1.00 25.00 N ATOM 83 CA GLY A 7 6.067 12.518 -0.777 1.00 25.00 C ATOM 84 C GLY A 7 7.480 12.753 -1.282 1.00 25.00 C ATOM 85 O GLY A 7 7.647 13.419 -2.267 1.00 25.00 O ATOM 0 H GLY A 7 5.355 10.909 0.359 1.00 25.00 H new ATOM 0 HA2 GLY A 7 5.359 12.925 -1.499 1.00 25.00 H new ATOM 0 HA3 GLY A 7 5.926 13.068 0.153 1.00 25.00 H new ATOM 89 N ASP A 8 8.488 12.276 -0.555 1.00 25.00 N ATOM 90 CA ASP A 8 9.904 12.519 -0.928 1.00 25.00 C ATOM 91 C ASP A 8 10.572 11.265 -1.527 1.00 25.00 C ATOM 92 O ASP A 8 11.782 11.066 -1.407 1.00 25.00 O ATOM 93 CB ASP A 8 10.643 13.082 0.277 1.00 25.00 C ATOM 94 CG ASP A 8 11.899 13.877 -0.148 1.00 25.00 C ATOM 95 OD1 ASP A 8 11.952 14.339 -1.286 1.00 25.00 O ATOM 96 OD2 ASP A 8 12.795 14.059 0.707 1.00 25.00 O ATOM 0 H ASP A 8 8.365 11.721 0.292 1.00 25.00 H new ATOM 0 HA ASP A 8 9.947 13.259 -1.727 1.00 25.00 H new ATOM 0 HB2 ASP A 8 9.975 13.731 0.844 1.00 25.00 H new ATOM 0 HB3 ASP A 8 10.934 12.267 0.940 1.00 25.00 H new ATOM 101 N TRP A 9 9.774 10.407 -2.139 1.00 25.00 N ATOM 102 CA TRP A 9 10.328 9.187 -2.774 1.00 25.00 C ATOM 103 C TRP A 9 9.954 9.275 -4.206 1.00 25.00 C ATOM 104 O TRP A 9 8.881 8.813 -4.603 1.00 25.00 O ATOM 105 CB TRP A 9 9.765 7.884 -2.194 1.00 25.00 C ATOM 106 CG TRP A 9 10.469 7.405 -0.966 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.266 6.311 -0.824 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.446 8.037 0.331 1.00 25.00 C ATOM 109 NE1 TRP A 9 11.761 6.213 0.456 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.279 7.265 1.182 1.00 25.00 C ATOM 111 CE3 TRP A 9 9.819 9.185 0.864 1.00 25.00 C ATOM 112 CZ2 TRP A 9 11.499 7.595 2.534 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.011 9.510 2.211 1.00 25.00 C ATOM 114 CH2 TRP A 9 10.840 8.714 3.034 1.00 25.00 C ATOM 0 H TRP A 9 8.763 10.513 -2.218 1.00 25.00 H new ATOM 0 HA TRP A 9 11.404 9.152 -2.601 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.710 8.029 -1.961 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.819 7.107 -2.956 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.482 5.609 -1.616 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.381 5.481 0.803 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.197 9.806 0.237 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.153 7.003 3.157 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 9.521 10.378 2.626 1.00 25.00 H new ATOM 0 HH2 TRP A 9 10.965 8.980 4.073 1.00 25.00 H new ATOM 125 N ALA A 10 10.797 9.967 -4.954 1.00 25.00 N ATOM 126 CA ALA A 10 10.567 10.158 -6.378 1.00 25.00 C ATOM 127 C ALA A 10 10.697 8.760 -7.050 1.00 25.00 C ATOM 128 O ALA A 10 11.601 7.950 -6.708 1.00 25.00 O ATOM 129 CB ALA A 10 11.625 11.141 -6.967 1.00 25.00 C ATOM 0 H ALA A 10 11.647 10.406 -4.600 1.00 25.00 H new ATOM 0 HA ALA A 10 9.581 10.586 -6.559 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.443 11.276 -8.033 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.549 12.103 -6.461 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.624 10.732 -6.819 1.00 25.00 H new ATOM 135 N PRO A 11 9.783 8.455 -7.986 1.00 25.00 N ATOM 136 CA PRO A 11 9.830 7.097 -8.572 1.00 25.00 C ATOM 137 C PRO A 11 10.950 6.806 -9.534 1.00 25.00 C ATOM 138 O PRO A 11 11.707 7.678 -9.963 1.00 25.00 O ATOM 139 CB PRO A 11 8.459 7.002 -9.242 1.00 25.00 C ATOM 140 CG PRO A 11 8.057 8.403 -9.605 1.00 25.00 C ATOM 141 CD PRO A 11 8.647 9.264 -8.499 1.00 25.00 C ATOM 0 HA PRO A 11 10.037 6.351 -7.805 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.505 6.371 -10.129 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.730 6.552 -8.568 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.448 8.688 -10.582 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.973 8.506 -9.653 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.983 10.229 -8.879 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.915 9.467 -7.717 1.00 25.00 H new ATOM 149 N THR A 12 11.104 5.533 -9.853 1.00 25.00 N ATOM 150 CA THR A 12 12.105 5.100 -10.840 1.00 25.00 C ATOM 151 C THR A 12 11.486 4.966 -12.253 1.00 25.00 C ATOM 152 O THR A 12 10.415 4.313 -12.397 1.00 25.00 O ATOM 153 CB THR A 12 12.665 3.724 -10.408 1.00 25.00 C ATOM 154 OG1 THR A 12 13.229 3.847 -9.109 1.00 25.00 O ATOM 155 CG2 THR A 12 13.786 3.207 -11.333 1.00 25.00 C ATOM 0 H THR A 12 10.555 4.774 -9.449 1.00 25.00 H new ATOM 0 HA THR A 12 12.895 5.850 -10.881 1.00 25.00 H new ATOM 0 HB THR A 12 11.831 3.023 -10.446 1.00 25.00 H new ATOM 0 HG1 THR A 12 13.586 2.980 -8.824 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.135 2.238 -10.975 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.401 3.102 -12.347 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.615 3.915 -11.331 1.00 25.00 H new ATOM 163 N SER A 13 12.077 5.560 -13.265 1.00 25.00 N ATOM 164 CA SER A 13 11.567 5.486 -14.623 1.00 25.00 C ATOM 165 C SER A 13 11.839 4.067 -15.098 1.00 25.00 C ATOM 166 O SER A 13 12.957 3.519 -14.941 1.00 25.00 O ATOM 167 CB SER A 13 12.343 6.457 -15.529 1.00 25.00 C ATOM 168 OG SER A 13 13.744 6.446 -15.230 1.00 25.00 O ATOM 0 H SER A 13 12.930 6.112 -13.173 1.00 25.00 H new ATOM 0 HA SER A 13 10.508 5.743 -14.657 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.190 6.183 -16.573 1.00 25.00 H new ATOM 0 HB3 SER A 13 11.951 7.466 -15.403 1.00 25.00 H new ATOM 0 HG SER A 13 14.031 5.528 -15.041 1.00 25.00 H new ATOM 174 N CYS A 14 10.844 3.463 -15.711 1.00 25.00 N ATOM 175 CA CYS A 14 10.944 2.073 -16.069 1.00 25.00 C ATOM 176 C CYS A 14 10.360 1.855 -17.492 1.00 25.00 C ATOM 177 O CYS A 14 9.650 2.706 -18.045 1.00 25.00 O ATOM 178 CB CYS A 14 10.085 1.225 -15.114 1.00 25.00 C ATOM 179 SG CYS A 14 8.387 1.896 -14.965 1.00 25.00 S ATOM 0 H CYS A 14 9.965 3.912 -15.968 1.00 25.00 H new ATOM 0 HA CYS A 14 11.994 1.785 -16.020 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.041 0.198 -15.477 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.554 1.196 -14.130 1.00 25.00 H new ATOM 184 N SER A 15 10.585 0.657 -18.004 1.00 25.00 N ATOM 185 CA SER A 15 10.055 0.250 -19.321 1.00 25.00 C ATOM 186 C SER A 15 9.272 -1.060 -19.103 1.00 25.00 C ATOM 187 O SER A 15 8.474 -1.411 -19.933 1.00 25.00 O ATOM 188 CB SER A 15 11.236 -0.001 -20.306 1.00 25.00 C ATOM 189 OG SER A 15 12.212 0.997 -20.220 1.00 25.00 O ATOM 0 H SER A 15 11.133 -0.064 -17.535 1.00 25.00 H new ATOM 0 HA SER A 15 9.414 1.024 -19.743 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.688 -0.969 -20.091 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.854 -0.047 -21.326 1.00 25.00 H new ATOM 0 HG SER A 15 12.936 0.802 -20.852 1.00 25.00 H new ATOM 195 N GLN A 16 9.472 -1.737 -17.997 1.00 25.00 N ATOM 196 CA GLN A 16 8.776 -2.996 -17.686 1.00 25.00 C ATOM 197 C GLN A 16 8.608 -3.120 -16.177 1.00 25.00 C ATOM 198 O GLN A 16 9.363 -2.487 -15.389 1.00 25.00 O ATOM 199 CB GLN A 16 9.575 -4.179 -18.231 1.00 25.00 C ATOM 200 CG GLN A 16 10.954 -4.331 -17.646 1.00 25.00 C ATOM 201 CD GLN A 16 11.774 -5.470 -18.280 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.401 -6.037 -19.315 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.939 -5.749 -17.687 1.00 25.00 N ATOM 0 H GLN A 16 10.125 -1.440 -17.272 1.00 25.00 H new ATOM 0 HA GLN A 16 7.792 -2.996 -18.155 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.014 -5.095 -18.046 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.664 -4.073 -19.312 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.496 -3.393 -17.768 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.867 -4.511 -16.575 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.208 -5.258 -16.835 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.559 -6.453 -18.087 1.00 25.00 H new ATOM 212 N ASP A 17 7.674 -3.974 -15.773 1.00 25.00 N ATOM 213 CA ASP A 17 7.429 -4.284 -14.344 1.00 25.00 C ATOM 214 C ASP A 17 8.641 -4.859 -13.670 1.00 25.00 C ATOM 215 O ASP A 17 8.836 -4.726 -12.463 1.00 25.00 O ATOM 216 CB ASP A 17 6.318 -5.336 -14.171 1.00 25.00 C ATOM 217 CG ASP A 17 4.922 -4.850 -14.558 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.759 -3.660 -14.944 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.012 -5.667 -14.526 1.00 25.00 O ATOM 0 H ASP A 17 7.060 -4.476 -16.414 1.00 25.00 H new ATOM 0 HA ASP A 17 7.150 -3.330 -13.896 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.565 -6.210 -14.774 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.301 -5.661 -13.131 1.00 25.00 H new ATOM 224 N SER A 18 9.472 -5.570 -14.428 1.00 25.00 N ATOM 225 CA SER A 18 10.662 -6.204 -13.874 1.00 25.00 C ATOM 226 C SER A 18 11.794 -5.199 -13.571 1.00 25.00 C ATOM 227 O SER A 18 12.873 -5.615 -13.060 1.00 25.00 O ATOM 228 CB SER A 18 11.177 -7.219 -14.852 1.00 25.00 C ATOM 229 OG SER A 18 10.476 -7.073 -16.053 1.00 25.00 O ATOM 0 H SER A 18 9.342 -5.721 -15.428 1.00 25.00 H new ATOM 0 HA SER A 18 10.369 -6.666 -12.931 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.245 -7.078 -15.017 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.046 -8.226 -14.457 1.00 25.00 H new ATOM 0 HG SER A 18 10.802 -7.729 -16.704 1.00 25.00 H new ATOM 235 N ASP A 19 11.570 -3.921 -13.874 1.00 25.00 N ATOM 236 CA ASP A 19 12.503 -2.878 -13.436 1.00 25.00 C ATOM 237 C ASP A 19 12.117 -2.398 -12.016 1.00 25.00 C ATOM 238 O ASP A 19 12.837 -1.632 -11.374 1.00 25.00 O ATOM 239 CB ASP A 19 12.465 -1.644 -14.359 1.00 25.00 C ATOM 240 CG ASP A 19 12.889 -1.948 -15.804 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.641 -2.920 -16.023 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.378 -1.276 -16.729 1.00 50.00 O ATOM 0 H ASP A 19 10.769 -3.585 -14.409 1.00 25.00 H new ATOM 0 HA ASP A 19 13.501 -3.316 -13.458 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.455 -1.234 -14.363 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.120 -0.874 -13.951 1.00 25.00 H new ATOM 247 N CYS A 20 10.970 -2.812 -11.516 1.00 25.00 N ATOM 248 CA CYS A 20 10.438 -2.256 -10.292 1.00 25.00 C ATOM 249 C CYS A 20 10.587 -3.138 -9.021 1.00 25.00 C ATOM 250 O CYS A 20 11.056 -4.282 -9.090 1.00 25.00 O ATOM 251 CB CYS A 20 8.957 -1.879 -10.495 1.00 25.00 C ATOM 252 SG CYS A 20 8.749 -0.719 -11.877 1.00 25.00 S ATOM 0 H CYS A 20 10.388 -3.534 -11.941 1.00 25.00 H new ATOM 0 HA CYS A 20 11.054 -1.379 -10.093 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.374 -2.780 -10.684 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.566 -1.432 -9.581 1.00 25.00 H new ATOM 257 N LEU A 21 10.185 -2.603 -7.882 1.00 25.00 N ATOM 258 CA LEU A 21 10.223 -3.351 -6.666 1.00 25.00 C ATOM 259 C LEU A 21 9.144 -4.433 -6.683 1.00 25.00 C ATOM 260 O LEU A 21 8.226 -4.423 -7.527 1.00 25.00 O ATOM 261 CB LEU A 21 9.995 -2.429 -5.493 1.00 25.00 C ATOM 262 CG LEU A 21 11.114 -1.416 -5.216 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.592 -0.362 -4.167 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.411 -2.090 -4.695 1.00 25.00 C ATOM 0 H LEU A 21 9.830 -1.651 -7.787 1.00 25.00 H new ATOM 0 HA LEU A 21 11.201 -3.823 -6.572 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.067 -1.881 -5.660 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.850 -3.036 -4.600 1.00 25.00 H new ATOM 0 HG LEU A 21 11.371 -0.928 -6.156 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.377 0.365 -3.960 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.719 0.151 -4.571 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.318 -0.873 -3.244 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.170 -1.328 -4.515 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.199 -2.617 -3.765 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.777 -2.798 -5.438 1.00 25.00 H new ATOM 276 N ALA A 22 9.274 -5.414 -5.813 1.00 25.00 N ATOM 277 CA ALA A 22 8.324 -6.514 -5.744 1.00 25.00 C ATOM 278 C ALA A 22 6.866 -6.094 -5.510 1.00 25.00 C ATOM 279 O ALA A 22 6.588 -5.393 -4.524 1.00 25.00 O ATOM 280 CB ALA A 22 8.768 -7.505 -4.678 1.00 25.00 C ATOM 0 H ALA A 22 10.035 -5.475 -5.136 1.00 25.00 H new ATOM 0 HA ALA A 22 8.330 -6.977 -6.731 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.056 -8.328 -4.627 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.754 -7.894 -4.931 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.812 -7.004 -3.711 1.00 25.00 H new ATOM 286 N GLY A 23 5.971 -6.523 -6.405 1.00 25.00 N ATOM 287 CA GLY A 23 4.545 -6.241 -6.247 1.00 25.00 C ATOM 288 C GLY A 23 4.131 -4.920 -6.896 1.00 25.00 C ATOM 289 O GLY A 23 2.930 -4.652 -7.054 1.00 25.00 O ATOM 0 H GLY A 23 6.207 -7.062 -7.238 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.967 -7.054 -6.686 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.300 -6.213 -5.185 1.00 25.00 H new ATOM 293 N CYS A 24 5.143 -4.153 -7.354 1.00 25.00 N ATOM 294 CA CYS A 24 4.945 -2.869 -7.998 1.00 25.00 C ATOM 295 C CYS A 24 5.018 -3.083 -9.497 1.00 25.00 C ATOM 296 O CYS A 24 5.612 -4.092 -9.925 1.00 25.00 O ATOM 297 CB CYS A 24 6.040 -1.918 -7.595 1.00 25.00 C ATOM 298 SG CYS A 24 6.530 -2.060 -5.835 1.00 25.00 S ATOM 0 H CYS A 24 6.123 -4.424 -7.279 1.00 25.00 H new ATOM 0 HA CYS A 24 3.981 -2.452 -7.705 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.914 -2.098 -8.222 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.712 -0.897 -7.790 1.00 25.00 H new ATOM 303 N VAL A 25 4.471 -2.176 -10.284 1.00 25.00 N ATOM 304 CA VAL A 25 4.366 -2.291 -11.758 1.00 25.00 C ATOM 305 C VAL A 25 4.928 -1.057 -12.409 1.00 25.00 C ATOM 306 O VAL A 25 5.131 -0.029 -11.762 1.00 25.00 O ATOM 307 CB VAL A 25 2.819 -2.432 -12.197 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.298 -3.818 -11.792 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.956 -1.254 -11.544 1.00 25.00 C ATOM 0 H VAL A 25 4.072 -1.309 -9.923 1.00 25.00 H new ATOM 0 HA VAL A 25 4.925 -3.172 -12.073 1.00 25.00 H new ATOM 0 HB VAL A 25 2.728 -2.341 -13.279 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.253 -3.915 -12.088 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.889 -4.588 -12.288 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.382 -3.937 -10.712 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.914 -1.357 -11.845 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.027 -1.310 -10.458 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.339 -0.291 -11.883 1.00 25.00 H new ATOM 319 N CYS A 26 5.156 -1.130 -13.719 1.00 25.00 N ATOM 320 CA CYS A 26 5.545 0.036 -14.493 1.00 25.00 C ATOM 321 C CYS A 26 4.224 0.701 -14.924 1.00 25.00 C ATOM 322 O CYS A 26 3.401 0.081 -15.640 1.00 25.00 O ATOM 323 CB CYS A 26 6.441 -0.332 -15.694 1.00 25.00 C ATOM 324 SG CYS A 26 7.307 1.052 -16.471 1.00 25.00 S ATOM 0 H CYS A 26 5.076 -1.989 -14.263 1.00 25.00 H new ATOM 0 HA CYS A 26 6.156 0.720 -13.904 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.181 -1.061 -15.363 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.825 -0.822 -16.448 1.00 25.00 H new ATOM 329 N GLY A 27 3.987 1.930 -14.453 1.00 25.00 N ATOM 330 CA GLY A 27 2.716 2.601 -14.665 1.00 25.00 C ATOM 331 C GLY A 27 2.651 3.336 -16.002 1.00 25.00 C ATOM 332 O GLY A 27 3.661 3.421 -16.721 1.00 25.00 O ATOM 0 H GLY A 27 4.666 2.475 -13.922 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.911 1.868 -14.619 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.546 3.312 -13.856 1.00 25.00 H new ATOM 336 N PRO A 28 1.506 3.932 -16.355 1.00 25.00 N ATOM 337 CA PRO A 28 1.409 4.637 -17.625 1.00 25.00 C ATOM 338 C PRO A 28 2.110 5.989 -17.640 1.00 25.00 C ATOM 339 O PRO A 28 2.381 6.598 -18.643 1.00 25.00 O ATOM 340 CB PRO A 28 -0.097 4.770 -17.833 1.00 25.00 C ATOM 341 CG PRO A 28 -0.675 4.833 -16.434 1.00 25.00 C ATOM 342 CD PRO A 28 0.224 3.948 -15.624 1.00 25.00 C ATOM 0 HA PRO A 28 1.915 4.097 -18.425 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.340 5.667 -18.403 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.496 3.921 -18.389 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.680 5.853 -16.051 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.706 4.480 -16.413 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.351 4.335 -14.613 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.190 2.944 -15.532 1.00 25.00 H new ATOM 350 N ASN A 29 2.432 6.435 -16.439 1.00 25.00 N ATOM 351 CA ASN A 29 3.243 7.646 -16.235 1.00 25.00 C ATOM 352 C ASN A 29 4.733 7.394 -16.623 1.00 25.00 C ATOM 353 O ASN A 29 5.492 8.339 -16.811 1.00 25.00 O ATOM 354 CB ASN A 29 3.128 8.053 -14.736 1.00 25.00 C ATOM 355 CG ASN A 29 3.715 7.025 -13.777 1.00 25.00 C ATOM 356 OD1 ASN A 29 4.000 5.935 -14.160 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.845 7.343 -12.547 1.00 25.00 N ATOM 0 H ASN A 29 2.145 5.978 -15.574 1.00 25.00 H new ATOM 0 HA ASN A 29 2.876 8.449 -16.874 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.635 9.007 -14.587 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.078 8.208 -14.490 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.197 6.659 -11.878 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.597 8.281 -12.234 1.00 25.00 H new ATOM 364 N GLY A 30 5.091 6.123 -16.771 1.00 25.00 N ATOM 365 CA GLY A 30 6.414 5.751 -17.242 1.00 25.00 C ATOM 366 C GLY A 30 7.381 5.464 -16.128 1.00 25.00 C ATOM 367 O GLY A 30 8.599 5.398 -16.315 1.00 25.00 O ATOM 0 H GLY A 30 4.479 5.333 -16.570 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.331 4.870 -17.878 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.811 6.555 -17.861 1.00 25.00 H new ATOM 371 N PHE A 31 6.802 5.335 -14.953 1.00 25.00 N ATOM 372 CA PHE A 31 7.532 5.166 -13.711 1.00 25.00 C ATOM 373 C PHE A 31 6.973 3.994 -12.928 1.00 25.00 C ATOM 374 O PHE A 31 5.824 3.666 -13.091 1.00 25.00 O ATOM 375 CB PHE A 31 7.389 6.397 -12.843 1.00 25.00 C ATOM 376 CG PHE A 31 8.205 7.565 -13.281 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.518 7.708 -12.831 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.688 8.539 -14.143 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.292 8.842 -13.197 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.444 9.683 -14.493 1.00 25.00 C ATOM 381 CZ PHE A 31 9.753 9.829 -14.035 1.00 25.00 C ATOM 0 H PHE A 31 5.789 5.345 -14.830 1.00 25.00 H new ATOM 0 HA PHE A 31 8.578 4.996 -13.964 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.340 6.691 -12.823 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.667 6.139 -11.821 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.951 6.948 -12.197 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.695 8.415 -14.548 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.302 8.945 -12.828 1.00 25.00 H new ATOM 0 HE2 PHE A 31 8.005 10.447 -15.118 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.342 10.688 -14.321 1.00 25.00 H new ATOM 391 N CYS A 32 7.789 3.417 -12.073 1.00 25.00 N ATOM 392 CA CYS A 32 7.352 2.372 -11.139 1.00 25.00 C ATOM 393 C CYS A 32 6.295 2.939 -10.198 1.00 25.00 C ATOM 394 O CYS A 32 6.350 4.118 -9.844 1.00 25.00 O ATOM 395 CB CYS A 32 8.482 1.859 -10.324 1.00 25.00 C ATOM 396 SG CYS A 32 9.728 0.971 -11.291 1.00 25.00 S ATOM 0 H CYS A 32 8.779 3.651 -11.996 1.00 25.00 H new ATOM 0 HA CYS A 32 6.945 1.551 -11.729 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.959 2.695 -9.812 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.091 1.195 -9.553 1.00 25.00 H new ATOM 401 N GLY A 33 5.390 2.085 -9.775 1.00 25.00 N ATOM 402 CA GLY A 33 4.325 2.464 -8.865 1.00 25.00 C ATOM 403 C GLY A 33 3.479 1.282 -8.563 1.00 25.00 C ATOM 404 O GLY A 33 3.932 0.138 -8.796 1.00 50.00 O ATOM 405 OXT GLY A 33 2.348 1.480 -8.069 1.00 50.00 O ATOM 0 H GLY A 33 5.369 1.104 -10.052 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.747 2.866 -7.944 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.718 3.253 -9.309 1.00 25.00 H new