USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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= 0.449 K(o=1,f=-2.7) USER MOD Set 1.2: A 12 THR OG1 : rot 73:sc= 0.566 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.246 (180deg=0) USER MOD Single : A 13 SER OG : rot 34:sc= 0.059 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.312 X(o=0.31,f=0) USER MOD Single : A 18 SER OG : rot -22:sc= 0.183 USER MOD Single : A 29 ASN : amide:sc= -0.432 K(o=-0.43,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.016 0.468 -1.180 1.00 25.00 N ATOM 2 CA GLY A 1 1.858 0.126 -2.305 1.00 25.00 C ATOM 3 C GLY A 1 3.316 0.119 -1.869 1.00 25.00 C ATOM 4 O GLY A 1 3.580 0.387 -0.711 1.00 25.00 O ATOM 0 H1 GLY A 1 0.399 -0.337 -0.950 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.611 0.694 -0.357 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.432 1.293 -1.422 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.580 -0.853 -2.696 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.713 0.844 -3.112 1.00 25.00 H new ATOM 10 N CYS A 2 4.253 -0.120 -2.779 1.00 25.00 N ATOM 11 CA CYS A 2 5.703 -0.083 -2.481 1.00 25.00 C ATOM 12 C CYS A 2 6.228 1.353 -2.446 1.00 25.00 C ATOM 13 O CYS A 2 5.524 2.223 -2.957 1.00 25.00 O ATOM 14 CB CYS A 2 6.437 -0.872 -3.566 1.00 25.00 C ATOM 15 SG CYS A 2 5.330 -1.389 -4.908 1.00 25.00 S ATOM 0 H CYS A 2 4.041 -0.347 -3.751 1.00 25.00 H new ATOM 0 HA CYS A 2 5.876 -0.523 -1.499 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.241 -0.261 -3.976 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.901 -1.752 -3.121 1.00 25.00 H new ATOM 20 N PRO A 3 7.385 1.632 -1.824 1.00 25.00 N ATOM 21 CA PRO A 3 7.821 3.047 -1.712 1.00 25.00 C ATOM 22 C PRO A 3 8.429 3.639 -2.991 1.00 25.00 C ATOM 23 O PRO A 3 9.618 3.888 -3.085 1.00 25.00 O ATOM 24 CB PRO A 3 8.847 2.997 -0.589 1.00 25.00 C ATOM 25 CG PRO A 3 9.465 1.661 -0.734 1.00 25.00 C ATOM 26 CD PRO A 3 8.284 0.741 -1.092 1.00 25.00 C ATOM 0 HA PRO A 3 6.971 3.704 -1.525 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.586 3.792 -0.687 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.377 3.117 0.387 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.226 1.656 -1.515 1.00 25.00 H new ATOM 0 HG3 PRO A 3 9.952 1.344 0.188 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.601 -0.104 -1.703 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.808 0.330 -0.202 1.00 25.00 H new ATOM 34 N GLN A 4 7.588 3.804 -3.994 1.00 25.00 N ATOM 35 CA GLN A 4 7.922 4.439 -5.250 1.00 25.00 C ATOM 36 C GLN A 4 6.960 5.586 -5.424 1.00 25.00 C ATOM 37 O GLN A 4 6.760 6.098 -6.509 1.00 25.00 O ATOM 38 CB GLN A 4 7.773 3.411 -6.368 1.00 25.00 C ATOM 39 CG GLN A 4 8.900 2.328 -6.366 1.00 25.00 C ATOM 40 CD GLN A 4 10.169 2.766 -6.981 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.282 3.881 -7.518 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.152 1.892 -6.951 1.00 25.00 N ATOM 0 H GLN A 4 6.619 3.487 -3.953 1.00 25.00 H new ATOM 0 HA GLN A 4 8.946 4.811 -5.271 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.805 2.919 -6.273 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.775 3.926 -7.329 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.095 2.026 -5.337 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.540 1.446 -6.895 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.017 0.987 -6.499 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.049 2.119 -7.379 1.00 25.00 H new ATOM 51 N GLY A 5 6.350 6.019 -4.329 1.00 25.00 N ATOM 52 CA GLY A 5 5.449 7.168 -4.401 1.00 25.00 C ATOM 53 C GLY A 5 5.283 7.904 -3.097 1.00 25.00 C ATOM 54 O GLY A 5 4.176 8.254 -2.701 1.00 25.00 O ATOM 0 H GLY A 5 6.456 5.607 -3.402 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.824 7.863 -5.153 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.471 6.828 -4.741 1.00 25.00 H new ATOM 58 N ARG A 6 6.377 8.097 -2.420 1.00 25.00 N ATOM 59 CA ARG A 6 6.344 8.763 -1.121 1.00 25.00 C ATOM 60 C ARG A 6 6.841 10.199 -1.314 1.00 25.00 C ATOM 61 O ARG A 6 7.203 10.580 -2.415 1.00 25.00 O ATOM 62 CB ARG A 6 7.202 8.038 -0.088 1.00 25.00 C ATOM 63 CG ARG A 6 6.917 6.557 0.003 1.00 25.00 C ATOM 64 CD ARG A 6 6.513 6.180 1.423 1.00 25.00 C ATOM 65 NE ARG A 6 5.171 6.672 1.761 1.00 25.00 N ATOM 66 CZ ARG A 6 4.595 6.658 2.946 1.00 25.00 C ATOM 67 NH1 ARG A 6 5.181 6.196 4.018 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.352 7.101 3.046 1.00 25.00 N ATOM 0 H ARG A 6 7.305 7.810 -2.731 1.00 25.00 H new ATOM 0 HA ARG A 6 5.323 8.756 -0.741 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.254 8.183 -0.336 1.00 25.00 H new ATOM 0 HB3 ARG A 6 7.039 8.492 0.890 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.120 6.290 -0.691 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.801 5.991 -0.293 1.00 25.00 H new ATOM 0 HD2 ARG A 6 6.540 5.096 1.532 1.00 25.00 H new ATOM 0 HD3 ARG A 6 7.237 6.589 2.127 1.00 25.00 H new ATOM 0 HE ARG A 6 4.626 7.068 0.995 1.00 25.00 H new ATOM 0 HH11 ARG A 6 6.129 5.823 3.961 1.00 25.00 H new ATOM 0 HH12 ARG A 6 4.691 6.208 4.912 1.00 25.00 H new ATOM 0 HH21 ARG A 6 2.864 7.442 2.218 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.882 7.101 3.951 1.00 25.00 H new ATOM 82 N GLY A 7 6.905 10.932 -0.189 1.00 25.00 N ATOM 83 CA GLY A 7 7.389 12.296 -0.242 1.00 25.00 C ATOM 84 C GLY A 7 8.781 12.401 -0.826 1.00 25.00 C ATOM 85 O GLY A 7 8.954 13.061 -1.828 1.00 25.00 O ATOM 0 H GLY A 7 6.633 10.603 0.737 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.703 12.897 -0.839 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.389 12.716 0.764 1.00 25.00 H new ATOM 89 N ASP A 8 9.786 11.810 -0.198 1.00 25.00 N ATOM 90 CA ASP A 8 11.169 11.889 -0.711 1.00 25.00 C ATOM 91 C ASP A 8 11.522 10.653 -1.600 1.00 25.00 C ATOM 92 O ASP A 8 12.674 10.474 -1.978 1.00 25.00 O ATOM 93 CB ASP A 8 12.164 12.055 0.439 1.00 25.00 C ATOM 94 CG ASP A 8 12.184 13.524 0.982 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.252 14.470 0.193 1.00 25.00 O ATOM 96 OD2 ASP A 8 12.138 13.679 2.242 1.00 25.00 O ATOM 0 H ASP A 8 9.684 11.271 0.662 1.00 25.00 H new ATOM 0 HA ASP A 8 11.241 12.771 -1.347 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.903 11.372 1.247 1.00 25.00 H new ATOM 0 HB3 ASP A 8 13.162 11.779 0.099 1.00 25.00 H new ATOM 101 N TRP A 9 10.540 9.847 -1.940 1.00 25.00 N ATOM 102 CA TRP A 9 10.770 8.689 -2.815 1.00 25.00 C ATOM 103 C TRP A 9 10.086 8.955 -4.103 1.00 25.00 C ATOM 104 O TRP A 9 8.942 8.544 -4.302 1.00 25.00 O ATOM 105 CB TRP A 9 10.264 7.353 -2.255 1.00 25.00 C ATOM 106 CG TRP A 9 11.107 6.750 -1.211 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.884 5.639 -1.305 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.287 7.237 0.117 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.546 5.389 -0.140 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.219 6.377 0.751 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.768 8.333 0.839 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.657 6.588 2.070 1.00 25.00 C ATOM 113 CZ3 TRP A 9 11.183 8.538 2.156 1.00 25.00 C ATOM 114 CH2 TRP A 9 12.127 7.664 2.757 1.00 25.00 C ATOM 0 H TRP A 9 9.574 9.960 -1.632 1.00 25.00 H new ATOM 0 HA TRP A 9 11.849 8.579 -2.919 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.264 7.503 -1.849 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.171 6.645 -3.078 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.967 5.030 -2.193 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.174 4.605 0.037 1.00 25.00 H new ATOM 0 HE3 TRP A 9 10.059 9.005 0.378 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.382 5.933 2.530 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.783 9.367 2.722 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.438 7.844 3.775 1.00 25.00 H new ATOM 125 N ALA A 10 10.784 9.715 -4.931 1.00 25.00 N ATOM 126 CA ALA A 10 10.325 9.995 -6.292 1.00 25.00 C ATOM 127 C ALA A 10 10.393 8.624 -7.024 1.00 25.00 C ATOM 128 O ALA A 10 11.233 7.752 -6.706 1.00 25.00 O ATOM 129 CB ALA A 10 11.283 11.022 -6.961 1.00 25.00 C ATOM 0 H ALA A 10 11.673 10.152 -4.689 1.00 25.00 H new ATOM 0 HA ALA A 10 9.322 10.420 -6.322 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.942 11.231 -7.975 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.288 11.946 -6.382 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.292 10.610 -6.995 1.00 25.00 H new ATOM 135 N PRO A 11 9.494 8.417 -8.001 1.00 25.00 N ATOM 136 CA PRO A 11 9.521 7.078 -8.633 1.00 25.00 C ATOM 137 C PRO A 11 10.701 6.791 -9.537 1.00 25.00 C ATOM 138 O PRO A 11 11.458 7.673 -9.930 1.00 25.00 O ATOM 139 CB PRO A 11 8.183 7.083 -9.396 1.00 25.00 C ATOM 140 CG PRO A 11 7.887 8.490 -9.705 1.00 25.00 C ATOM 141 CD PRO A 11 8.411 9.275 -8.532 1.00 25.00 C ATOM 0 HA PRO A 11 9.640 6.284 -7.896 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.254 6.492 -10.309 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.390 6.643 -8.792 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.370 8.799 -10.632 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.816 8.647 -9.836 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.786 10.252 -8.837 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.635 9.450 -7.787 1.00 25.00 H new ATOM 149 N THR A 12 10.896 5.520 -9.844 1.00 25.00 N ATOM 150 CA THR A 12 11.974 5.107 -10.754 1.00 25.00 C ATOM 151 C THR A 12 11.452 4.966 -12.207 1.00 25.00 C ATOM 152 O THR A 12 10.387 4.311 -12.447 1.00 25.00 O ATOM 153 CB THR A 12 12.536 3.777 -10.293 1.00 25.00 C ATOM 154 OG1 THR A 12 12.877 3.906 -8.909 1.00 25.00 O ATOM 155 CG2 THR A 12 13.796 3.351 -11.057 1.00 25.00 C ATOM 0 H THR A 12 10.330 4.752 -9.483 1.00 25.00 H new ATOM 0 HA THR A 12 12.751 5.871 -10.738 1.00 25.00 H new ATOM 0 HB THR A 12 11.777 3.016 -10.475 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.058 3.924 -8.371 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.145 2.391 -10.677 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.564 3.258 -12.118 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.575 4.101 -10.920 1.00 25.00 H new ATOM 163 N SER A 13 12.112 5.564 -13.174 1.00 25.00 N ATOM 164 CA SER A 13 11.685 5.473 -14.557 1.00 25.00 C ATOM 165 C SER A 13 11.935 4.048 -14.996 1.00 25.00 C ATOM 166 O SER A 13 13.035 3.484 -14.790 1.00 25.00 O ATOM 167 CB SER A 13 12.521 6.432 -15.422 1.00 25.00 C ATOM 168 OG SER A 13 13.944 6.319 -15.143 1.00 25.00 O ATOM 0 H SER A 13 12.953 6.123 -13.029 1.00 25.00 H new ATOM 0 HA SER A 13 10.634 5.742 -14.663 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.340 6.220 -16.476 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.197 7.457 -15.243 1.00 25.00 H new ATOM 0 HG SER A 13 14.160 5.391 -14.916 1.00 25.00 H new ATOM 174 N CYS A 14 10.938 3.470 -15.627 1.00 25.00 N ATOM 175 CA CYS A 14 10.990 2.079 -16.005 1.00 25.00 C ATOM 176 C CYS A 14 10.408 1.923 -17.426 1.00 25.00 C ATOM 177 O CYS A 14 9.738 2.813 -17.963 1.00 25.00 O ATOM 178 CB CYS A 14 10.110 1.234 -15.072 1.00 25.00 C ATOM 179 SG CYS A 14 8.400 1.925 -14.984 1.00 25.00 S ATOM 0 H CYS A 14 10.076 3.947 -15.890 1.00 25.00 H new ATOM 0 HA CYS A 14 12.028 1.750 -15.951 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.074 0.205 -15.431 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.549 1.208 -14.075 1.00 25.00 H new ATOM 184 N SER A 15 10.551 0.713 -17.957 1.00 25.00 N ATOM 185 CA SER A 15 9.972 0.351 -19.258 1.00 25.00 C ATOM 186 C SER A 15 9.183 -0.946 -19.055 1.00 25.00 C ATOM 187 O SER A 15 8.401 -1.299 -19.907 1.00 25.00 O ATOM 188 CB SER A 15 11.120 0.112 -20.297 1.00 25.00 C ATOM 189 OG SER A 15 12.045 1.156 -20.318 1.00 25.00 O ATOM 0 H SER A 15 11.066 -0.043 -17.506 1.00 25.00 H new ATOM 0 HA SER A 15 9.327 1.146 -19.632 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.633 -0.820 -20.059 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.688 -0.007 -21.291 1.00 25.00 H new ATOM 0 HG SER A 15 12.742 0.962 -20.979 1.00 25.00 H new ATOM 195 N GLN A 16 9.377 -1.643 -17.962 1.00 25.00 N ATOM 196 CA GLN A 16 8.650 -2.896 -17.667 1.00 25.00 C ATOM 197 C GLN A 16 8.552 -3.089 -16.172 1.00 25.00 C ATOM 198 O GLN A 16 9.327 -2.449 -15.420 1.00 25.00 O ATOM 199 CB GLN A 16 9.369 -4.110 -18.269 1.00 25.00 C ATOM 200 CG GLN A 16 10.750 -4.441 -17.738 1.00 25.00 C ATOM 201 CD GLN A 16 11.796 -4.469 -18.840 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.980 -5.507 -19.520 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.494 -3.354 -19.045 1.00 25.00 N ATOM 0 H GLN A 16 10.042 -1.373 -17.237 1.00 25.00 H new ATOM 0 HA GLN A 16 7.656 -2.817 -18.108 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.734 -4.984 -18.122 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.451 -3.953 -19.344 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.035 -3.704 -16.987 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.723 -5.410 -17.240 1.00 25.00 H new ATOM 0 HE21 GLN A 16 12.317 -2.529 -18.472 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.206 -3.325 -19.775 1.00 25.00 H new ATOM 212 N ASP A 17 7.637 -3.962 -15.735 1.00 25.00 N ATOM 213 CA ASP A 17 7.450 -4.277 -14.303 1.00 25.00 C ATOM 214 C ASP A 17 8.704 -4.812 -13.658 1.00 25.00 C ATOM 215 O ASP A 17 8.919 -4.656 -12.463 1.00 25.00 O ATOM 216 CB ASP A 17 6.349 -5.354 -14.064 1.00 25.00 C ATOM 217 CG ASP A 17 4.956 -4.928 -14.521 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.750 -3.733 -14.827 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.110 -5.806 -14.633 1.00 25.00 O ATOM 0 H ASP A 17 7.006 -4.470 -16.355 1.00 25.00 H new ATOM 0 HA ASP A 17 7.162 -3.324 -13.859 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.629 -6.268 -14.588 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.314 -5.594 -13.001 1.00 25.00 H new ATOM 224 N SER A 18 9.520 -5.537 -14.438 1.00 25.00 N ATOM 225 CA SER A 18 10.759 -6.144 -13.876 1.00 25.00 C ATOM 226 C SER A 18 11.800 -5.073 -13.443 1.00 25.00 C ATOM 227 O SER A 18 12.737 -5.385 -12.684 1.00 25.00 O ATOM 228 CB SER A 18 11.427 -7.134 -14.867 1.00 25.00 C ATOM 229 OG SER A 18 12.624 -7.755 -14.308 1.00 25.00 O ATOM 0 H SER A 18 9.362 -5.720 -15.429 1.00 25.00 H new ATOM 0 HA SER A 18 10.437 -6.694 -12.991 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.712 -7.910 -15.140 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.689 -6.606 -15.784 1.00 25.00 H new ATOM 0 HG SER A 18 12.980 -7.191 -13.590 1.00 25.00 H new ATOM 235 N ASP A 19 11.638 -3.839 -13.917 1.00 25.00 N ATOM 236 CA ASP A 19 12.525 -2.771 -13.467 1.00 25.00 C ATOM 237 C ASP A 19 12.122 -2.273 -12.056 1.00 25.00 C ATOM 238 O ASP A 19 12.842 -1.501 -11.418 1.00 25.00 O ATOM 239 CB ASP A 19 12.456 -1.573 -14.415 1.00 25.00 C ATOM 240 CG ASP A 19 12.845 -1.927 -15.871 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.638 -2.857 -16.064 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.343 -1.269 -16.804 1.00 50.00 O ATOM 0 H ASP A 19 10.925 -3.560 -14.591 1.00 25.00 H new ATOM 0 HA ASP A 19 13.534 -3.183 -13.447 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.445 -1.167 -14.404 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.119 -0.789 -14.049 1.00 25.00 H new ATOM 247 N CYS A 20 10.981 -2.699 -11.543 1.00 25.00 N ATOM 248 CA CYS A 20 10.432 -2.161 -10.325 1.00 25.00 C ATOM 249 C CYS A 20 10.592 -3.069 -9.076 1.00 25.00 C ATOM 250 O CYS A 20 11.130 -4.191 -9.166 1.00 25.00 O ATOM 251 CB CYS A 20 8.947 -1.788 -10.541 1.00 25.00 C ATOM 252 SG CYS A 20 8.781 -0.654 -11.944 1.00 25.00 S ATOM 0 H CYS A 20 10.412 -3.432 -11.967 1.00 25.00 H new ATOM 0 HA CYS A 20 11.022 -1.272 -10.101 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.361 -2.689 -10.722 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.547 -1.323 -9.640 1.00 25.00 H new ATOM 257 N LEU A 21 10.123 -2.591 -7.929 1.00 25.00 N ATOM 258 CA LEU A 21 10.138 -3.386 -6.750 1.00 25.00 C ATOM 259 C LEU A 21 9.013 -4.423 -6.812 1.00 25.00 C ATOM 260 O LEU A 21 8.096 -4.331 -7.631 1.00 25.00 O ATOM 261 CB LEU A 21 9.916 -2.506 -5.552 1.00 25.00 C ATOM 262 CG LEU A 21 11.010 -1.450 -5.318 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.511 -0.412 -4.293 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.351 -2.048 -4.834 1.00 25.00 C ATOM 0 H LEU A 21 9.732 -1.656 -7.811 1.00 25.00 H new ATOM 0 HA LEU A 21 11.101 -3.890 -6.672 1.00 25.00 H new ATOM 0 HB2 LEU A 21 8.958 -1.998 -5.664 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.842 -3.135 -4.665 1.00 25.00 H new ATOM 0 HG LEU A 21 11.206 -0.983 -6.283 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.286 0.337 -4.127 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.613 0.074 -4.675 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.281 -0.911 -3.352 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.076 -1.247 -4.690 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.196 -2.572 -3.891 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.728 -2.748 -5.580 1.00 25.00 H new ATOM 276 N ALA A 22 9.087 -5.416 -5.965 1.00 25.00 N ATOM 277 CA ALA A 22 8.026 -6.387 -5.869 1.00 25.00 C ATOM 278 C ALA A 22 6.711 -5.719 -5.463 1.00 25.00 C ATOM 279 O ALA A 22 6.709 -4.905 -4.502 1.00 25.00 O ATOM 280 CB ALA A 22 8.400 -7.491 -4.894 1.00 25.00 C ATOM 0 H ALA A 22 9.870 -5.575 -5.331 1.00 25.00 H new ATOM 0 HA ALA A 22 7.883 -6.836 -6.852 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.587 -8.215 -4.835 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.306 -7.990 -5.239 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.576 -7.061 -3.908 1.00 25.00 H new ATOM 286 N GLY A 23 5.616 -6.023 -6.162 1.00 25.00 N ATOM 287 CA GLY A 23 4.321 -5.461 -5.815 1.00 25.00 C ATOM 288 C GLY A 23 4.059 -4.140 -6.528 1.00 25.00 C ATOM 289 O GLY A 23 2.922 -3.658 -6.517 1.00 25.00 O ATOM 0 H GLY A 23 5.605 -6.651 -6.965 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.537 -6.173 -6.072 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.270 -5.307 -4.737 1.00 25.00 H new ATOM 293 N CYS A 24 5.098 -3.625 -7.237 1.00 25.00 N ATOM 294 CA CYS A 24 5.019 -2.415 -8.043 1.00 25.00 C ATOM 295 C CYS A 24 5.008 -2.865 -9.476 1.00 25.00 C ATOM 296 O CYS A 24 5.543 -3.939 -9.781 1.00 25.00 O ATOM 297 CB CYS A 24 6.213 -1.477 -7.811 1.00 25.00 C ATOM 298 SG CYS A 24 6.005 -0.271 -6.450 1.00 25.00 S ATOM 0 H CYS A 24 6.021 -4.059 -7.253 1.00 25.00 H new ATOM 0 HA CYS A 24 4.126 -1.852 -7.773 1.00 25.00 H new ATOM 0 HB2 CYS A 24 7.096 -2.083 -7.606 1.00 25.00 H new ATOM 0 HB3 CYS A 24 6.409 -0.930 -8.733 1.00 25.00 H new ATOM 303 N VAL A 25 4.465 -2.038 -10.334 1.00 25.00 N ATOM 304 CA VAL A 25 4.365 -2.271 -11.769 1.00 25.00 C ATOM 305 C VAL A 25 4.902 -1.043 -12.474 1.00 25.00 C ATOM 306 O VAL A 25 5.061 0.008 -11.852 1.00 25.00 O ATOM 307 CB VAL A 25 2.843 -2.463 -12.192 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.363 -3.828 -11.700 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.947 -1.277 -11.591 1.00 25.00 C ATOM 0 H VAL A 25 4.062 -1.146 -10.049 1.00 25.00 H new ATOM 0 HA VAL A 25 4.927 -3.166 -12.036 1.00 25.00 H new ATOM 0 HB VAL A 25 2.749 -2.426 -13.277 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.320 -3.971 -11.984 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.973 -4.612 -12.150 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.453 -3.876 -10.615 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.908 -1.420 -11.888 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.018 -1.283 -10.503 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.305 -0.321 -11.973 1.00 25.00 H new ATOM 319 N CYS A 26 5.187 -1.154 -13.761 1.00 25.00 N ATOM 320 CA CYS A 26 5.591 0.032 -14.519 1.00 25.00 C ATOM 321 C CYS A 26 4.281 0.704 -14.932 1.00 25.00 C ATOM 322 O CYS A 26 3.490 0.136 -15.709 1.00 25.00 O ATOM 323 CB CYS A 26 6.481 -0.325 -15.726 1.00 25.00 C ATOM 324 SG CYS A 26 7.364 1.069 -16.513 1.00 25.00 S ATOM 0 H CYS A 26 5.150 -2.022 -14.295 1.00 25.00 H new ATOM 0 HA CYS A 26 6.210 0.703 -13.923 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.218 -1.060 -15.403 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.859 -0.807 -16.480 1.00 25.00 H new ATOM 329 N GLY A 27 4.030 1.874 -14.353 1.00 25.00 N ATOM 330 CA GLY A 27 2.766 2.551 -14.550 1.00 25.00 C ATOM 331 C GLY A 27 2.649 3.217 -15.905 1.00 25.00 C ATOM 332 O GLY A 27 3.640 3.276 -16.668 1.00 25.00 O ATOM 0 H GLY A 27 4.686 2.366 -13.747 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.955 1.832 -14.435 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.639 3.303 -13.771 1.00 25.00 H new ATOM 336 N PRO A 28 1.480 3.799 -16.239 1.00 25.00 N ATOM 337 CA PRO A 28 1.304 4.421 -17.544 1.00 25.00 C ATOM 338 C PRO A 28 1.989 5.774 -17.687 1.00 25.00 C ATOM 339 O PRO A 28 2.212 6.319 -18.749 1.00 25.00 O ATOM 340 CB PRO A 28 -0.199 4.553 -17.656 1.00 25.00 C ATOM 341 CG PRO A 28 -0.687 4.719 -16.236 1.00 25.00 C ATOM 342 CD PRO A 28 0.254 3.884 -15.428 1.00 25.00 C ATOM 0 HA PRO A 28 1.763 3.826 -18.334 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.475 5.410 -18.270 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.638 3.672 -18.123 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.661 5.763 -15.925 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.717 4.379 -16.126 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.453 4.340 -14.458 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.162 2.895 -15.236 1.00 25.00 H new ATOM 350 N ASN A 29 2.373 6.308 -16.537 1.00 25.00 N ATOM 351 CA ASN A 29 3.199 7.532 -16.454 1.00 25.00 C ATOM 352 C ASN A 29 4.692 7.213 -16.807 1.00 25.00 C ATOM 353 O ASN A 29 5.513 8.111 -16.967 1.00 25.00 O ATOM 354 CB ASN A 29 3.095 8.081 -15.003 1.00 25.00 C ATOM 355 CG ASN A 29 3.686 7.152 -13.966 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.949 6.029 -14.240 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.788 7.588 -12.785 1.00 25.00 N ATOM 0 H ASN A 29 2.128 5.915 -15.628 1.00 25.00 H new ATOM 0 HA ASN A 29 2.841 8.274 -17.167 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.603 9.044 -14.949 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.047 8.260 -14.764 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.104 6.969 -12.038 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.555 8.559 -12.578 1.00 25.00 H new ATOM 364 N GLY A 30 4.984 5.929 -16.930 1.00 25.00 N ATOM 365 CA GLY A 30 6.295 5.502 -17.365 1.00 25.00 C ATOM 366 C GLY A 30 7.268 5.314 -16.236 1.00 25.00 C ATOM 367 O GLY A 30 8.501 5.407 -16.401 1.00 25.00 O ATOM 0 H GLY A 30 4.331 5.170 -16.735 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.200 4.564 -17.913 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.696 6.239 -18.061 1.00 25.00 H new ATOM 371 N PHE A 31 6.699 5.114 -15.066 1.00 25.00 N ATOM 372 CA PHE A 31 7.434 5.041 -13.809 1.00 25.00 C ATOM 373 C PHE A 31 6.940 3.897 -12.972 1.00 25.00 C ATOM 374 O PHE A 31 5.795 3.530 -13.084 1.00 25.00 O ATOM 375 CB PHE A 31 7.242 6.310 -12.993 1.00 25.00 C ATOM 376 CG PHE A 31 8.073 7.452 -13.435 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.382 7.586 -12.952 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.575 8.407 -14.308 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.167 8.694 -13.334 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.345 9.526 -14.670 1.00 25.00 C ATOM 381 CZ PHE A 31 9.641 9.666 -14.206 1.00 25.00 C ATOM 0 H PHE A 31 5.692 4.994 -14.954 1.00 25.00 H new ATOM 0 HA PHE A 31 8.485 4.907 -14.063 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.193 6.601 -13.038 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.469 6.094 -11.949 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.790 6.840 -12.286 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.582 8.290 -14.716 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.174 8.797 -12.957 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.922 10.282 -15.315 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.242 10.511 -14.509 1.00 25.00 H new ATOM 391 N CYS A 32 7.795 3.366 -12.110 1.00 25.00 N ATOM 392 CA CYS A 32 7.390 2.347 -11.128 1.00 25.00 C ATOM 393 C CYS A 32 6.355 2.916 -10.180 1.00 25.00 C ATOM 394 O CYS A 32 6.459 4.078 -9.789 1.00 25.00 O ATOM 395 CB CYS A 32 8.558 1.881 -10.344 1.00 25.00 C ATOM 396 SG CYS A 32 9.766 1.022 -11.363 1.00 25.00 S ATOM 0 H CYS A 32 8.782 3.620 -12.064 1.00 25.00 H new ATOM 0 HA CYS A 32 6.965 1.504 -11.674 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.034 2.735 -9.863 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.218 1.216 -9.550 1.00 25.00 H new ATOM 401 N GLY A 33 5.381 2.106 -9.805 1.00 25.00 N ATOM 402 CA GLY A 33 4.361 2.533 -8.863 1.00 25.00 C ATOM 403 C GLY A 33 3.408 1.437 -8.570 1.00 25.00 C ATOM 404 O GLY A 33 3.685 0.289 -8.982 1.00 50.00 O ATOM 405 OXT GLY A 33 2.359 1.701 -7.932 1.00 50.00 O ATOM 0 H GLY A 33 5.275 1.148 -10.139 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.833 2.865 -7.938 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.822 3.388 -9.270 1.00 25.00 H new TER 409 GLY A 33