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= 0.0471 K(o=0.087,f=-0.46) USER MOD Set 1.2: A 18 SER OG : rot 180:sc= 0.0397 USER MOD Set 2.1: A 4 GLN : amide:sc= 0.958 K(o=1.7,f=-3.7!) USER MOD Set 2.2: A 12 THR OG1 : rot 73:sc= 0.718 USER MOD Single : A 13 SER OG : rot 24:sc= 0.0178 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.392 K(o=-0.39,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.731 -0.157 -2.266 1.00 25.00 N ATOM 11 CA CYS A 2 6.180 0.024 -2.066 1.00 25.00 C ATOM 12 C CYS A 2 6.634 1.484 -2.052 1.00 25.00 C ATOM 13 O CYS A 2 5.878 2.324 -2.504 1.00 25.00 O ATOM 14 CB CYS A 2 6.905 -0.713 -3.192 1.00 25.00 C ATOM 15 SG CYS A 2 6.296 -0.327 -4.859 1.00 25.00 S ATOM 0 HA CYS A 2 6.422 -0.375 -1.081 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.967 -0.472 -3.142 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.813 -1.786 -3.025 1.00 25.00 H new ATOM 20 N PRO A 3 7.826 1.784 -1.525 1.00 25.00 N ATOM 21 CA PRO A 3 8.232 3.209 -1.455 1.00 25.00 C ATOM 22 C PRO A 3 8.743 3.788 -2.805 1.00 25.00 C ATOM 23 O PRO A 3 9.911 4.082 -2.980 1.00 25.00 O ATOM 24 CB PRO A 3 9.345 3.202 -0.407 1.00 25.00 C ATOM 25 CG PRO A 3 9.988 1.879 -0.612 1.00 25.00 C ATOM 26 CD PRO A 3 8.831 0.924 -0.869 1.00 25.00 C ATOM 0 HA PRO A 3 7.386 3.850 -1.207 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.048 4.021 -0.560 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.949 3.306 0.603 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.679 1.901 -1.455 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.563 1.578 0.264 1.00 25.00 H new ATOM 0 HD2 PRO A 3 9.129 0.093 -1.508 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.450 0.494 0.057 1.00 25.00 H new ATOM 34 N GLN A 4 7.830 3.869 -3.749 1.00 25.00 N ATOM 35 CA GLN A 4 8.070 4.522 -5.032 1.00 25.00 C ATOM 36 C GLN A 4 7.089 5.666 -5.183 1.00 25.00 C ATOM 37 O GLN A 4 7.111 6.390 -6.136 1.00 25.00 O ATOM 38 CB GLN A 4 7.853 3.515 -6.173 1.00 25.00 C ATOM 39 CG GLN A 4 8.962 2.360 -6.257 1.00 25.00 C ATOM 40 CD GLN A 4 10.154 2.726 -7.050 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.137 3.696 -7.827 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.204 1.936 -6.926 1.00 25.00 N ATOM 0 H GLN A 4 6.891 3.483 -3.654 1.00 25.00 H new ATOM 0 HA GLN A 4 9.094 4.895 -5.072 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.873 3.053 -6.052 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.836 4.055 -7.120 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.277 2.099 -5.247 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.510 1.468 -6.690 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.177 1.150 -6.276 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.042 2.111 -7.480 1.00 25.00 H new ATOM 51 N GLY A 5 6.233 5.840 -4.190 1.00 25.00 N ATOM 52 CA GLY A 5 5.259 6.922 -4.227 1.00 25.00 C ATOM 53 C GLY A 5 5.089 7.668 -2.934 1.00 25.00 C ATOM 54 O GLY A 5 3.963 7.863 -2.457 1.00 25.00 O ATOM 0 H GLY A 5 6.191 5.254 -3.356 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.554 7.630 -5.001 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.293 6.511 -4.522 1.00 25.00 H new ATOM 58 N ARG A 6 6.196 8.101 -2.368 1.00 25.00 N ATOM 59 CA ARG A 6 6.175 8.827 -1.113 1.00 25.00 C ATOM 60 C ARG A 6 6.733 10.228 -1.390 1.00 25.00 C ATOM 61 O ARG A 6 7.305 10.453 -2.452 1.00 25.00 O ATOM 62 CB ARG A 6 7.021 8.134 -0.033 1.00 25.00 C ATOM 63 CG ARG A 6 6.728 6.656 0.176 1.00 25.00 C ATOM 64 CD ARG A 6 5.249 6.380 0.518 1.00 25.00 C ATOM 65 NE ARG A 6 5.103 4.956 0.986 1.00 25.00 N ATOM 66 CZ ARG A 6 3.959 4.316 1.207 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.806 4.896 1.015 1.00 25.00 N ATOM 68 NH2 ARG A 6 4.015 3.080 1.598 1.00 25.00 N ATOM 0 H ARG A 6 7.128 7.962 -2.759 1.00 25.00 H new ATOM 0 HA ARG A 6 5.153 8.869 -0.735 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.074 8.245 -0.293 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.870 8.654 0.913 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.996 6.106 -0.726 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.359 6.276 0.980 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.909 7.066 1.294 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.623 6.553 -0.357 1.00 25.00 H new ATOM 0 HE ARG A 6 5.963 4.433 1.149 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.769 5.862 0.688 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.942 4.384 1.192 1.00 25.00 H new ATOM 0 HH21 ARG A 6 4.919 2.627 1.728 1.00 25.00 H new ATOM 0 HH22 ARG A 6 3.155 2.562 1.776 1.00 25.00 H new ATOM 82 N GLY A 7 6.615 11.106 -0.384 1.00 25.00 N ATOM 83 CA GLY A 7 7.113 12.459 -0.539 1.00 25.00 C ATOM 84 C GLY A 7 8.571 12.521 -0.927 1.00 25.00 C ATOM 85 O GLY A 7 8.913 13.214 -1.865 1.00 25.00 O ATOM 0 H GLY A 7 6.189 10.901 0.520 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.521 12.971 -1.297 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.970 13.000 0.396 1.00 25.00 H new ATOM 89 N ASP A 8 9.454 11.842 -0.207 1.00 25.00 N ATOM 90 CA ASP A 8 10.905 11.856 -0.515 1.00 25.00 C ATOM 91 C ASP A 8 11.311 10.651 -1.403 1.00 25.00 C ATOM 92 O ASP A 8 12.507 10.389 -1.568 1.00 25.00 O ATOM 93 CB ASP A 8 11.729 11.885 0.772 1.00 25.00 C ATOM 94 CG ASP A 8 11.630 13.252 1.499 1.00 25.00 C ATOM 95 OD1 ASP A 8 11.837 14.294 0.862 1.00 25.00 O ATOM 96 OD2 ASP A 8 11.330 13.248 2.728 1.00 25.00 O ATOM 0 H ASP A 8 9.205 11.269 0.599 1.00 25.00 H new ATOM 0 HA ASP A 8 11.115 12.764 -1.080 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.386 11.095 1.439 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.773 11.674 0.538 1.00 25.00 H new ATOM 101 N TRP A 9 10.342 9.937 -1.941 1.00 25.00 N ATOM 102 CA TRP A 9 10.644 8.776 -2.799 1.00 25.00 C ATOM 103 C TRP A 9 9.975 9.007 -4.100 1.00 25.00 C ATOM 104 O TRP A 9 8.856 8.561 -4.328 1.00 25.00 O ATOM 105 CB TRP A 9 10.182 7.432 -2.218 1.00 25.00 C ATOM 106 CG TRP A 9 11.061 6.915 -1.122 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.956 5.875 -1.176 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.160 7.436 0.215 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.592 5.701 0.027 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.143 6.661 0.895 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.525 8.486 0.919 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.515 6.915 2.226 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.888 8.726 2.271 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.870 7.936 2.897 1.00 25.00 C ATOM 0 H TRP A 9 9.348 10.125 -1.810 1.00 25.00 H new ATOM 0 HA TRP A 9 11.727 8.699 -2.891 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.167 7.541 -1.836 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.144 6.694 -3.019 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.136 5.271 -2.053 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.282 4.980 0.239 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.776 9.096 0.436 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.282 6.329 2.710 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.407 9.520 2.822 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.126 8.133 3.928 1.00 25.00 H new ATOM 125 N ALA A 10 10.679 9.762 -4.932 1.00 25.00 N ATOM 126 CA ALA A 10 10.251 10.017 -6.297 1.00 25.00 C ATOM 127 C ALA A 10 10.342 8.637 -7.026 1.00 25.00 C ATOM 128 O ALA A 10 11.181 7.771 -6.685 1.00 25.00 O ATOM 129 CB ALA A 10 11.191 11.039 -6.970 1.00 25.00 C ATOM 0 H ALA A 10 11.559 10.212 -4.680 1.00 25.00 H new ATOM 0 HA ALA A 10 9.244 10.432 -6.336 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.859 11.221 -7.992 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.172 11.974 -6.410 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.207 10.645 -6.983 1.00 25.00 H new ATOM 135 N PRO A 11 9.464 8.413 -8.007 1.00 25.00 N ATOM 136 CA PRO A 11 9.519 7.069 -8.627 1.00 25.00 C ATOM 137 C PRO A 11 10.686 6.801 -9.546 1.00 25.00 C ATOM 138 O PRO A 11 11.454 7.675 -9.900 1.00 25.00 O ATOM 139 CB PRO A 11 8.199 7.037 -9.381 1.00 25.00 C ATOM 140 CG PRO A 11 7.877 8.472 -9.719 1.00 25.00 C ATOM 141 CD PRO A 11 8.400 9.273 -8.571 1.00 25.00 C ATOM 0 HA PRO A 11 9.664 6.293 -7.876 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.280 6.432 -10.284 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.412 6.594 -8.771 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.349 8.771 -10.655 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.804 8.616 -9.843 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.793 10.235 -8.899 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.620 9.480 -7.838 1.00 25.00 H new ATOM 149 N THR A 12 10.877 5.533 -9.879 1.00 25.00 N ATOM 150 CA THR A 12 11.964 5.130 -10.779 1.00 25.00 C ATOM 151 C THR A 12 11.439 4.981 -12.228 1.00 25.00 C ATOM 152 O THR A 12 10.372 4.343 -12.432 1.00 25.00 O ATOM 153 CB THR A 12 12.498 3.764 -10.319 1.00 25.00 C ATOM 154 OG1 THR A 12 12.769 3.856 -8.921 1.00 25.00 O ATOM 155 CG2 THR A 12 13.796 3.345 -11.007 1.00 25.00 C ATOM 0 H THR A 12 10.299 4.762 -9.544 1.00 25.00 H new ATOM 0 HA THR A 12 12.746 5.889 -10.754 1.00 25.00 H new ATOM 0 HB THR A 12 11.741 3.021 -10.571 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.924 3.878 -8.425 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.110 2.371 -10.630 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.634 3.283 -12.083 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.572 4.082 -10.799 1.00 25.00 H new ATOM 163 N SER A 13 12.082 5.573 -13.210 1.00 25.00 N ATOM 164 CA SER A 13 11.635 5.465 -14.591 1.00 25.00 C ATOM 165 C SER A 13 11.905 4.026 -15.009 1.00 25.00 C ATOM 166 O SER A 13 12.993 3.463 -14.736 1.00 25.00 O ATOM 167 CB SER A 13 12.430 6.425 -15.496 1.00 25.00 C ATOM 168 OG SER A 13 13.860 6.294 -15.329 1.00 25.00 O ATOM 0 H SER A 13 12.921 6.138 -13.082 1.00 25.00 H new ATOM 0 HA SER A 13 10.581 5.726 -14.682 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.171 6.234 -16.537 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.135 7.451 -15.277 1.00 25.00 H new ATOM 0 HG SER A 13 14.068 5.403 -14.979 1.00 25.00 H new ATOM 174 N CYS A 14 10.949 3.458 -15.708 1.00 25.00 N ATOM 175 CA CYS A 14 11.038 2.070 -16.087 1.00 25.00 C ATOM 176 C CYS A 14 10.493 1.864 -17.513 1.00 25.00 C ATOM 177 O CYS A 14 9.819 2.738 -18.097 1.00 25.00 O ATOM 178 CB CYS A 14 10.144 1.238 -15.133 1.00 25.00 C ATOM 179 SG CYS A 14 8.486 1.977 -14.990 1.00 25.00 S ATOM 0 H CYS A 14 10.105 3.935 -16.024 1.00 25.00 H new ATOM 0 HA CYS A 14 12.083 1.762 -16.037 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.061 0.217 -15.504 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.608 1.183 -14.148 1.00 25.00 H new ATOM 184 N SER A 15 10.712 0.653 -18.014 1.00 25.00 N ATOM 185 CA SER A 15 10.190 0.242 -19.342 1.00 25.00 C ATOM 186 C SER A 15 9.337 -1.019 -19.159 1.00 25.00 C ATOM 187 O SER A 15 8.572 -1.365 -20.033 1.00 25.00 O ATOM 188 CB SER A 15 11.363 -0.073 -20.331 1.00 25.00 C ATOM 189 OG SER A 15 12.407 0.859 -20.262 1.00 25.00 O ATOM 0 H SER A 15 11.245 -0.071 -17.532 1.00 25.00 H new ATOM 0 HA SER A 15 9.597 1.056 -19.759 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.756 -1.066 -20.114 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.974 -0.099 -21.349 1.00 25.00 H new ATOM 0 HG SER A 15 13.110 0.611 -20.898 1.00 25.00 H new ATOM 195 N GLN A 16 9.473 -1.686 -18.045 1.00 25.00 N ATOM 196 CA GLN A 16 8.751 -2.940 -17.765 1.00 25.00 C ATOM 197 C GLN A 16 8.572 -3.073 -16.256 1.00 25.00 C ATOM 198 O GLN A 16 9.328 -2.431 -15.470 1.00 25.00 O ATOM 199 CB GLN A 16 9.566 -4.131 -18.297 1.00 25.00 C ATOM 200 CG GLN A 16 10.895 -4.320 -17.637 1.00 25.00 C ATOM 201 CD GLN A 16 11.730 -5.463 -18.213 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.349 -6.142 -19.178 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.916 -5.666 -17.610 1.00 25.00 N ATOM 0 H GLN A 16 10.088 -1.389 -17.288 1.00 25.00 H new ATOM 0 HA GLN A 16 7.777 -2.928 -18.254 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.980 -5.041 -18.171 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.722 -3.998 -19.368 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.463 -3.394 -17.720 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.736 -4.502 -16.574 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.192 -5.085 -16.818 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.539 -6.401 -17.945 1.00 25.00 H new ATOM 212 N ASP A 17 7.619 -3.901 -15.859 1.00 25.00 N ATOM 213 CA ASP A 17 7.346 -4.195 -14.434 1.00 25.00 C ATOM 214 C ASP A 17 8.547 -4.738 -13.718 1.00 25.00 C ATOM 215 O ASP A 17 8.720 -4.526 -12.516 1.00 25.00 O ATOM 216 CB ASP A 17 6.241 -5.268 -14.265 1.00 25.00 C ATOM 217 CG ASP A 17 4.837 -4.777 -14.606 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.671 -3.597 -14.984 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.928 -5.597 -14.549 1.00 25.00 O ATOM 0 H ASP A 17 7.004 -4.396 -16.505 1.00 25.00 H new ATOM 0 HA ASP A 17 7.042 -3.237 -14.013 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.479 -6.122 -14.899 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.250 -5.623 -13.235 1.00 25.00 H new ATOM 224 N SER A 18 9.373 -5.532 -14.400 1.00 25.00 N ATOM 225 CA SER A 18 10.538 -6.135 -13.767 1.00 25.00 C ATOM 226 C SER A 18 11.611 -5.114 -13.339 1.00 25.00 C ATOM 227 O SER A 18 12.536 -5.477 -12.566 1.00 25.00 O ATOM 228 CB SER A 18 11.151 -7.128 -14.709 1.00 25.00 C ATOM 229 OG SER A 18 10.505 -7.046 -15.971 1.00 25.00 O ATOM 0 H SER A 18 9.255 -5.769 -15.385 1.00 25.00 H new ATOM 0 HA SER A 18 10.184 -6.616 -12.855 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.217 -6.929 -14.821 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.055 -8.136 -14.305 1.00 25.00 H new ATOM 0 HG SER A 18 10.907 -7.694 -16.587 1.00 25.00 H new ATOM 235 N ASP A 19 11.517 -3.873 -13.839 1.00 25.00 N ATOM 236 CA ASP A 19 12.446 -2.823 -13.402 1.00 25.00 C ATOM 237 C ASP A 19 12.016 -2.303 -12.008 1.00 25.00 C ATOM 238 O ASP A 19 12.754 -1.568 -11.334 1.00 25.00 O ATOM 239 CB ASP A 19 12.445 -1.618 -14.355 1.00 25.00 C ATOM 240 CG ASP A 19 12.841 -1.968 -15.786 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.420 -3.057 -16.013 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.532 -1.180 -16.698 1.00 50.00 O ATOM 0 H ASP A 19 10.826 -3.577 -14.528 1.00 25.00 H new ATOM 0 HA ASP A 19 13.442 -3.266 -13.383 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.451 -1.172 -14.361 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.131 -0.862 -13.972 1.00 25.00 H new ATOM 247 N CYS A 20 10.858 -2.696 -11.520 1.00 25.00 N ATOM 248 CA CYS A 20 10.326 -2.172 -10.283 1.00 25.00 C ATOM 249 C CYS A 20 10.431 -3.132 -9.064 1.00 25.00 C ATOM 250 O CYS A 20 10.840 -4.287 -9.216 1.00 25.00 O ATOM 251 CB CYS A 20 8.860 -1.762 -10.505 1.00 25.00 C ATOM 252 SG CYS A 20 8.709 -0.609 -11.892 1.00 25.00 S ATOM 0 H CYS A 20 10.260 -3.388 -11.971 1.00 25.00 H new ATOM 0 HA CYS A 20 10.947 -1.315 -10.023 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.256 -2.649 -10.698 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.467 -1.300 -9.599 1.00 25.00 H new ATOM 257 N LEU A 21 10.098 -2.636 -7.884 1.00 25.00 N ATOM 258 CA LEU A 21 10.184 -3.444 -6.704 1.00 25.00 C ATOM 259 C LEU A 21 9.088 -4.522 -6.666 1.00 25.00 C ATOM 260 O LEU A 21 8.144 -4.508 -7.466 1.00 25.00 O ATOM 261 CB LEU A 21 10.066 -2.540 -5.519 1.00 25.00 C ATOM 262 CG LEU A 21 11.207 -1.552 -5.299 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.802 -0.461 -4.253 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.502 -2.220 -4.821 1.00 25.00 C ATOM 0 H LEU A 21 9.769 -1.683 -7.730 1.00 25.00 H new ATOM 0 HA LEU A 21 11.139 -3.969 -6.697 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.139 -1.975 -5.612 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.974 -3.158 -4.626 1.00 25.00 H new ATOM 0 HG LEU A 21 11.396 -1.102 -6.273 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.631 0.233 -4.112 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.930 0.084 -4.615 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.563 -0.939 -3.303 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.273 -1.462 -4.684 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.321 -2.729 -3.874 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.834 -2.945 -5.565 1.00 25.00 H new ATOM 276 N ALA A 22 9.236 -5.475 -5.771 1.00 25.00 N ATOM 277 CA ALA A 22 8.305 -6.570 -5.625 1.00 25.00 C ATOM 278 C ALA A 22 6.844 -6.128 -5.381 1.00 25.00 C ATOM 279 O ALA A 22 6.563 -5.453 -4.380 1.00 25.00 O ATOM 280 CB ALA A 22 8.787 -7.491 -4.508 1.00 25.00 C ATOM 0 H ALA A 22 10.017 -5.510 -5.116 1.00 25.00 H new ATOM 0 HA ALA A 22 8.287 -7.101 -6.577 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.088 -8.320 -4.393 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.774 -7.880 -4.758 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.844 -6.932 -3.574 1.00 25.00 H new ATOM 286 N GLY A 23 5.942 -6.505 -6.296 1.00 25.00 N ATOM 287 CA GLY A 23 4.522 -6.223 -6.112 1.00 25.00 C ATOM 288 C GLY A 23 4.116 -4.874 -6.711 1.00 25.00 C ATOM 289 O GLY A 23 2.933 -4.537 -6.761 1.00 25.00 O ATOM 0 H GLY A 23 6.171 -6.999 -7.158 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.933 -7.015 -6.574 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.287 -6.231 -5.048 1.00 25.00 H new ATOM 293 N CYS A 24 5.125 -4.165 -7.261 1.00 25.00 N ATOM 294 CA CYS A 24 4.945 -2.882 -7.895 1.00 25.00 C ATOM 295 C CYS A 24 5.056 -3.159 -9.379 1.00 25.00 C ATOM 296 O CYS A 24 5.581 -4.206 -9.753 1.00 25.00 O ATOM 297 CB CYS A 24 6.029 -1.920 -7.437 1.00 25.00 C ATOM 298 SG CYS A 24 6.483 -2.171 -5.692 1.00 25.00 S ATOM 0 H CYS A 24 6.092 -4.489 -7.267 1.00 25.00 H new ATOM 0 HA CYS A 24 3.990 -2.421 -7.644 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.913 -2.048 -8.062 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.685 -0.895 -7.577 1.00 25.00 H new ATOM 303 N VAL A 25 4.555 -2.247 -10.191 1.00 25.00 N ATOM 304 CA VAL A 25 4.488 -2.397 -11.667 1.00 25.00 C ATOM 305 C VAL A 25 5.016 -1.137 -12.325 1.00 25.00 C ATOM 306 O VAL A 25 5.201 -0.128 -11.653 1.00 25.00 O ATOM 307 CB VAL A 25 2.978 -2.606 -12.125 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.474 -3.976 -11.631 1.00 25.00 C ATOM 309 CG2 VAL A 25 2.055 -1.425 -11.536 1.00 25.00 C ATOM 0 H VAL A 25 4.173 -1.362 -9.858 1.00 25.00 H new ATOM 0 HA VAL A 25 5.086 -3.260 -11.960 1.00 25.00 H new ATOM 0 HB VAL A 25 2.924 -2.579 -13.213 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.440 -4.118 -11.945 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.094 -4.766 -12.055 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.531 -4.014 -10.543 1.00 25.00 H new ATOM 0 HG21 VAL A 25 1.024 -1.576 -11.854 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.104 -1.434 -10.447 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.412 -0.464 -11.907 1.00 25.00 H new ATOM 319 N CYS A 26 5.190 -1.164 -13.643 1.00 25.00 N ATOM 320 CA CYS A 26 5.591 0.039 -14.382 1.00 25.00 C ATOM 321 C CYS A 26 4.268 0.682 -14.899 1.00 25.00 C ATOM 322 O CYS A 26 3.501 0.041 -15.641 1.00 25.00 O ATOM 323 CB CYS A 26 6.527 -0.330 -15.558 1.00 25.00 C ATOM 324 SG CYS A 26 7.341 1.064 -16.405 1.00 25.00 S ATOM 0 H CYS A 26 5.062 -1.995 -14.221 1.00 25.00 H new ATOM 0 HA CYS A 26 6.146 0.733 -13.750 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.299 -1.002 -15.184 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.949 -0.888 -16.294 1.00 25.00 H new ATOM 329 N GLY A 27 3.959 1.883 -14.413 1.00 25.00 N ATOM 330 CA GLY A 27 2.685 2.507 -14.716 1.00 25.00 C ATOM 331 C GLY A 27 2.657 3.252 -16.048 1.00 25.00 C ATOM 332 O GLY A 27 3.711 3.386 -16.691 1.00 25.00 O ATOM 0 H GLY A 27 4.572 2.435 -13.813 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.910 1.741 -14.724 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.435 3.204 -13.917 1.00 25.00 H new ATOM 336 N PRO A 28 1.517 3.811 -16.466 1.00 25.00 N ATOM 337 CA PRO A 28 1.463 4.480 -17.759 1.00 25.00 C ATOM 338 C PRO A 28 2.131 5.852 -17.782 1.00 25.00 C ATOM 339 O PRO A 28 2.413 6.460 -18.791 1.00 25.00 O ATOM 340 CB PRO A 28 -0.030 4.598 -18.026 1.00 25.00 C ATOM 341 CG PRO A 28 -0.666 4.672 -16.668 1.00 25.00 C ATOM 342 CD PRO A 28 0.199 3.795 -15.805 1.00 25.00 C ATOM 0 HA PRO A 28 2.012 3.919 -18.515 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.256 5.486 -18.616 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.399 3.740 -18.588 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.691 5.696 -16.296 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.696 4.316 -16.691 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.261 4.178 -14.786 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.201 2.783 -15.741 1.00 25.00 H new ATOM 350 N ASN A 29 2.432 6.335 -16.586 1.00 25.00 N ATOM 351 CA ASN A 29 3.200 7.583 -16.397 1.00 25.00 C ATOM 352 C ASN A 29 4.703 7.339 -16.721 1.00 25.00 C ATOM 353 O ASN A 29 5.481 8.279 -16.837 1.00 25.00 O ATOM 354 CB ASN A 29 3.030 8.027 -14.925 1.00 25.00 C ATOM 355 CG ASN A 29 3.610 7.051 -13.924 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.905 5.950 -14.240 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.746 7.439 -12.705 1.00 25.00 N ATOM 0 H ASN A 29 2.157 5.884 -15.714 1.00 25.00 H new ATOM 0 HA ASN A 29 2.834 8.361 -17.067 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.507 8.998 -14.790 1.00 25.00 H new ATOM 0 HB3 ASN A 29 1.969 8.161 -14.715 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.111 6.795 -12.003 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.489 8.390 -12.441 1.00 25.00 H new ATOM 364 N GLY A 30 5.068 6.080 -16.894 1.00 25.00 N ATOM 365 CA GLY A 30 6.400 5.723 -17.338 1.00 25.00 C ATOM 366 C GLY A 30 7.355 5.511 -16.204 1.00 25.00 C ATOM 367 O GLY A 30 8.588 5.603 -16.338 1.00 25.00 O ATOM 0 H GLY A 30 4.452 5.283 -16.731 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.347 4.813 -17.936 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.784 6.510 -17.988 1.00 25.00 H new ATOM 371 N PHE A 31 6.744 5.303 -15.069 1.00 25.00 N ATOM 372 CA PHE A 31 7.451 5.185 -13.801 1.00 25.00 C ATOM 373 C PHE A 31 6.898 4.019 -12.988 1.00 25.00 C ATOM 374 O PHE A 31 5.736 3.679 -13.125 1.00 25.00 O ATOM 375 CB PHE A 31 7.224 6.438 -12.970 1.00 25.00 C ATOM 376 CG PHE A 31 8.072 7.587 -13.371 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.405 7.658 -12.955 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.568 8.621 -14.144 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.208 8.782 -13.293 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.346 9.750 -14.458 1.00 25.00 C ATOM 381 CZ PHE A 31 9.674 9.831 -14.055 1.00 25.00 C ATOM 0 H PHE A 31 5.732 5.208 -14.987 1.00 25.00 H new ATOM 0 HA PHE A 31 8.508 5.036 -14.022 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.176 6.728 -13.047 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.415 6.207 -11.922 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.828 6.853 -12.372 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.555 8.559 -14.514 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.235 8.828 -12.961 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.907 10.562 -15.018 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.281 10.683 -14.323 1.00 25.00 H new ATOM 391 N CYS A 32 7.734 3.459 -12.133 1.00 25.00 N ATOM 392 CA CYS A 32 7.323 2.424 -11.168 1.00 25.00 C ATOM 393 C CYS A 32 6.251 2.965 -10.231 1.00 25.00 C ATOM 394 O CYS A 32 6.271 4.139 -9.867 1.00 25.00 O ATOM 395 CB CYS A 32 8.479 1.968 -10.340 1.00 25.00 C ATOM 396 SG CYS A 32 9.711 1.071 -11.309 1.00 25.00 S ATOM 0 H CYS A 32 8.723 3.702 -12.078 1.00 25.00 H new ATOM 0 HA CYS A 32 6.933 1.584 -11.743 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.949 2.832 -9.871 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.116 1.327 -9.537 1.00 25.00 H new ATOM 401 N GLY A 33 5.362 2.081 -9.827 1.00 25.00 N ATOM 402 CA GLY A 33 4.275 2.428 -8.923 1.00 25.00 C ATOM 403 C GLY A 33 3.341 1.289 -8.762 1.00 25.00 C ATOM 404 O GLY A 33 3.821 0.125 -8.712 1.00 50.00 O ATOM 405 OXT GLY A 33 2.133 1.526 -8.594 1.00 50.00 O ATOM 0 H GLY A 33 5.369 1.102 -10.113 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.680 2.712 -7.952 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.737 3.294 -9.309 1.00 25.00 H new