USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 Single : A 1 ILE N :NH3+ 165:sc= -1.33 (180deg=-1.7!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.86 X(o=-2.9,f=-2.6) USER MOD Single : A 16 SER OG : rot 84:sc= 0.721 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.369 4.139 0.678 1.00 0.00 N ATOM 2 CA ILE A 1 0.375 2.685 0.576 1.00 0.00 C ATOM 3 C ILE A 1 0.784 2.234 -0.822 1.00 0.00 C ATOM 4 O ILE A 1 0.556 1.087 -1.207 1.00 0.00 O ATOM 5 CB ILE A 1 -1.006 2.091 0.912 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.067 2.639 -0.044 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.377 2.397 2.355 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.248 1.801 -1.291 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.146 4.425 1.535 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.348 4.487 0.730 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.098 4.544 -0.158 1.00 0.00 H new ATOM 0 HA ILE A 1 1.104 2.321 1.300 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.959 1.009 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.020 2.704 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.794 3.653 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.355 1.971 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.632 1.963 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.410 3.477 2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.015 2.249 -1.922 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.307 1.757 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.552 0.793 -1.011 1.00 0.00 H new ATOM 20 N SER A 2 1.390 3.143 -1.578 1.00 0.00 N ATOM 21 CA SER A 2 1.829 2.840 -2.935 1.00 0.00 C ATOM 22 C SER A 2 3.049 3.675 -3.311 1.00 0.00 C ATOM 23 O SER A 2 2.942 4.878 -3.550 1.00 0.00 O ATOM 24 CB SER A 2 0.696 3.096 -3.930 1.00 0.00 C ATOM 25 OG SER A 2 1.194 3.221 -5.251 1.00 0.00 O ATOM 0 H SER A 2 1.588 4.096 -1.274 1.00 0.00 H new ATOM 0 HA SER A 2 2.106 1.786 -2.973 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.023 2.278 -3.885 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.162 4.005 -3.652 1.00 0.00 H new ATOM 0 HG SER A 2 0.449 3.383 -5.867 1.00 0.00 H new ATOM 31 N ILE A 3 4.209 3.028 -3.361 1.00 0.00 N ATOM 32 CA ILE A 3 5.449 3.710 -3.708 1.00 0.00 C ATOM 33 C ILE A 3 5.720 3.630 -5.207 1.00 0.00 C ATOM 34 O ILE A 3 5.348 2.657 -5.864 1.00 0.00 O ATOM 35 CB ILE A 3 6.650 3.116 -2.949 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.349 3.045 -1.450 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.901 3.944 -3.204 1.00 0.00 C ATOM 38 CD1 ILE A 3 7.411 2.320 -0.654 1.00 0.00 C ATOM 0 H ILE A 3 4.315 2.033 -3.166 1.00 0.00 H new ATOM 0 HA ILE A 3 5.326 4.754 -3.418 1.00 0.00 H new ATOM 0 HB ILE A 3 6.827 2.104 -3.314 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.243 4.058 -1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.392 2.545 -1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.741 3.511 -2.661 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.123 3.949 -4.271 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.736 4.966 -2.863 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.132 2.308 0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.502 1.296 -1.017 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.366 2.832 -0.770 1.00 0.00 H new ATOM 50 N ASP A 4 6.371 4.657 -5.741 1.00 0.00 N ATOM 51 CA ASP A 4 6.694 4.702 -7.162 1.00 0.00 C ATOM 52 C ASP A 4 7.816 3.724 -7.495 1.00 0.00 C ATOM 53 O ASP A 4 8.618 3.345 -6.640 1.00 0.00 O ATOM 54 CB ASP A 4 7.099 6.119 -7.570 1.00 0.00 C ATOM 55 CG ASP A 4 8.586 6.366 -7.409 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.110 6.132 -6.300 1.00 0.00 O ATOM 57 OD2 ASP A 4 9.226 6.792 -8.393 1.00 0.00 O ATOM 0 H ASP A 4 6.686 5.470 -5.211 1.00 0.00 H new ATOM 0 HA ASP A 4 5.805 4.411 -7.721 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.816 6.290 -8.609 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.547 6.839 -6.967 1.00 0.00 H new ATOM 62 N PRO A 5 7.877 3.302 -8.767 1.00 0.00 N ATOM 63 CA PRO A 5 8.896 2.362 -9.242 1.00 0.00 C ATOM 64 C PRO A 5 10.287 2.985 -9.280 1.00 0.00 C ATOM 65 O PRO A 5 10.453 4.199 -9.159 1.00 0.00 O ATOM 66 CB PRO A 5 8.427 2.015 -10.657 1.00 0.00 C ATOM 67 CG PRO A 5 7.615 3.189 -11.085 1.00 0.00 C ATOM 68 CD PRO A 5 6.955 3.712 -9.839 1.00 0.00 C ATOM 0 HA PRO A 5 8.990 1.497 -8.585 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.272 1.853 -11.326 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.835 1.100 -10.665 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.244 3.952 -11.543 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.872 2.900 -11.828 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.834 4.795 -9.873 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.962 3.284 -9.700 1.00 0.00 H new ATOM 76 N PRO A 6 11.312 2.137 -9.452 1.00 0.00 N ATOM 77 CA PRO A 6 12.707 2.583 -9.511 1.00 0.00 C ATOM 78 C PRO A 6 13.012 3.366 -10.784 1.00 0.00 C ATOM 79 O PRO A 6 12.162 3.494 -11.665 1.00 0.00 O ATOM 80 CB PRO A 6 13.499 1.274 -9.485 1.00 0.00 C ATOM 81 CG PRO A 6 12.564 0.254 -10.036 1.00 0.00 C ATOM 82 CD PRO A 6 11.187 0.678 -9.604 1.00 0.00 C ATOM 0 HA PRO A 6 12.953 3.262 -8.695 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.404 1.347 -10.087 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.810 1.020 -8.472 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.635 0.206 -11.123 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.803 -0.740 -9.657 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.434 0.414 -10.346 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.894 0.200 -8.669 1.00 0.00 H new ATOM 90 N CYS A 7 14.231 3.887 -10.874 1.00 0.00 N ATOM 91 CA CYS A 7 14.650 4.657 -12.039 1.00 0.00 C ATOM 92 C CYS A 7 14.961 3.737 -13.216 1.00 0.00 C ATOM 93 O CYS A 7 14.843 2.516 -13.111 1.00 0.00 O ATOM 94 CB CYS A 7 15.878 5.505 -11.702 1.00 0.00 C ATOM 95 SG CYS A 7 15.482 7.166 -11.067 1.00 0.00 S ATOM 0 H CYS A 7 14.946 3.790 -10.154 1.00 0.00 H new ATOM 0 HA CYS A 7 13.829 5.316 -12.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.478 4.978 -10.961 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.493 5.606 -12.596 1.00 0.00 H new ATOM 100 N ARG A 8 15.360 4.331 -14.336 1.00 0.00 N ATOM 101 CA ARG A 8 15.688 3.566 -15.533 1.00 0.00 C ATOM 102 C ARG A 8 16.730 2.495 -15.225 1.00 0.00 C ATOM 103 O ARG A 8 17.233 2.407 -14.105 1.00 0.00 O ATOM 104 CB ARG A 8 16.206 4.495 -16.632 1.00 0.00 C ATOM 105 CG ARG A 8 15.213 5.573 -17.036 1.00 0.00 C ATOM 106 CD ARG A 8 14.337 5.118 -18.193 1.00 0.00 C ATOM 107 NE ARG A 8 13.174 4.363 -17.735 1.00 0.00 N ATOM 108 CZ ARG A 8 12.426 3.609 -18.533 1.00 0.00 C ATOM 109 NH1 ARG A 8 12.719 3.510 -19.823 1.00 0.00 N ATOM 110 NH2 ARG A 8 11.383 2.953 -18.042 1.00 0.00 N ATOM 0 H ARG A 8 15.464 5.340 -14.439 1.00 0.00 H new ATOM 0 HA ARG A 8 14.779 3.075 -15.880 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.126 4.970 -16.291 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.460 3.900 -17.509 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.586 5.830 -16.182 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.751 6.477 -17.320 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.004 5.988 -18.760 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.925 4.501 -18.872 1.00 0.00 H new ATOM 0 HE ARG A 8 12.922 4.418 -16.748 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.520 4.013 -20.204 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.143 2.930 -20.434 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.154 3.027 -17.051 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.809 2.374 -18.656 1.00 0.00 H new ATOM 124 N PHE A 9 17.049 1.682 -16.226 1.00 0.00 N ATOM 125 CA PHE A 9 18.029 0.615 -16.062 1.00 0.00 C ATOM 126 C PHE A 9 19.374 1.177 -15.610 1.00 0.00 C ATOM 127 O PHE A 9 20.000 1.966 -16.318 1.00 0.00 O ATOM 128 CB PHE A 9 18.201 -0.155 -17.373 1.00 0.00 C ATOM 129 CG PHE A 9 19.231 -1.246 -17.298 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.082 -2.296 -16.406 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.347 -1.221 -18.118 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.028 -3.302 -16.334 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.295 -2.224 -18.051 1.00 0.00 C ATOM 134 CZ PHE A 9 21.136 -3.265 -17.157 1.00 0.00 C ATOM 0 H PHE A 9 16.643 1.742 -17.160 1.00 0.00 H new ATOM 0 HA PHE A 9 17.662 -0.066 -15.294 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.243 -0.590 -17.658 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.481 0.544 -18.161 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.217 -2.329 -15.760 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.478 -0.409 -18.817 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.900 -4.115 -15.635 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.160 -2.194 -18.697 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.877 -4.049 -17.102 1.00 0.00 H new ATOM 144 N CYS A 10 19.811 0.766 -14.424 1.00 0.00 N ATOM 145 CA CYS A 10 21.080 1.228 -13.875 1.00 0.00 C ATOM 146 C CYS A 10 21.049 2.733 -13.624 1.00 0.00 C ATOM 147 O CYS A 10 22.076 3.407 -13.701 1.00 0.00 O ATOM 148 CB CYS A 10 22.228 0.882 -14.826 1.00 0.00 C ATOM 149 SG CYS A 10 22.949 -0.768 -14.551 1.00 0.00 S ATOM 0 H CYS A 10 19.305 0.114 -13.825 1.00 0.00 H new ATOM 0 HA CYS A 10 21.241 0.722 -12.923 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.866 0.942 -15.852 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.012 1.632 -14.720 1.00 0.00 H new ATOM 154 N TYR A 11 19.864 3.253 -13.325 1.00 0.00 N ATOM 155 CA TYR A 11 19.697 4.678 -13.065 1.00 0.00 C ATOM 156 C TYR A 11 19.232 4.919 -11.632 1.00 0.00 C ATOM 157 O TYR A 11 18.917 3.979 -10.902 1.00 0.00 O ATOM 158 CB TYR A 11 18.694 5.283 -14.048 1.00 0.00 C ATOM 159 CG TYR A 11 19.321 5.756 -15.339 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.248 4.970 -16.013 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.989 6.990 -15.885 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.824 5.399 -17.193 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.560 7.426 -17.065 1.00 0.00 C ATOM 164 CZ TYR A 11 20.477 6.627 -17.715 1.00 0.00 C ATOM 165 OH TYR A 11 21.048 7.059 -18.890 1.00 0.00 O ATOM 0 H TYR A 11 19.004 2.709 -13.257 1.00 0.00 H new ATOM 0 HA TYR A 11 20.664 5.162 -13.200 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.929 4.541 -14.276 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.191 6.123 -13.569 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.523 4.008 -15.607 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.272 7.619 -15.378 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.543 4.776 -17.704 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.290 8.387 -17.476 1.00 0.00 H new ATOM 0 HH TYR A 11 20.694 7.944 -19.120 1.00 0.00 H new ATOM 175 N HIS A 12 19.191 6.188 -11.236 1.00 0.00 N ATOM 176 CA HIS A 12 18.763 6.556 -9.891 1.00 0.00 C ATOM 177 C HIS A 12 18.440 8.045 -9.812 1.00 0.00 C ATOM 178 O HIS A 12 18.992 8.850 -10.562 1.00 0.00 O ATOM 179 CB HIS A 12 19.848 6.202 -8.874 1.00 0.00 C ATOM 180 CG HIS A 12 21.089 7.030 -9.010 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.328 6.489 -9.283 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.277 8.367 -8.911 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.225 7.458 -9.344 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.613 8.607 -9.122 1.00 0.00 N ATOM 0 H HIS A 12 19.449 6.978 -11.827 1.00 0.00 H new ATOM 0 HA HIS A 12 17.859 5.994 -9.657 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.446 6.326 -7.868 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.109 5.150 -8.985 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.518 9.107 -8.705 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.279 7.332 -9.542 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.060 9.524 -9.109 1.00 0.00 H new ATOM 192 N ARG A 13 17.543 8.403 -8.899 1.00 0.00 N ATOM 193 CA ARG A 13 17.145 9.794 -8.724 1.00 0.00 C ATOM 194 C ARG A 13 18.280 10.611 -8.114 1.00 0.00 C ATOM 195 O ARG A 13 18.727 10.336 -7.000 1.00 0.00 O ATOM 196 CB ARG A 13 15.903 9.884 -7.835 1.00 0.00 C ATOM 197 CG ARG A 13 15.080 11.141 -8.064 1.00 0.00 C ATOM 198 CD ARG A 13 14.076 11.361 -6.943 1.00 0.00 C ATOM 199 NE ARG A 13 12.824 11.931 -7.434 1.00 0.00 N ATOM 200 CZ ARG A 13 11.948 12.558 -6.657 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.186 12.695 -5.360 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.831 13.051 -7.177 1.00 0.00 N ATOM 0 H ARG A 13 17.078 7.749 -8.269 1.00 0.00 H new ATOM 0 HA ARG A 13 16.911 10.205 -9.706 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.275 9.011 -8.013 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.211 9.847 -6.790 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.743 12.003 -8.135 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.554 11.064 -9.015 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.872 10.412 -6.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.508 12.025 -6.195 1.00 0.00 H new ATOM 0 HE ARG A 13 12.611 11.843 -8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.044 12.318 -4.956 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.511 13.177 -4.766 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.644 12.949 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.159 13.532 -6.579 1.00 0.00 H new ATOM 216 N ASP A 14 18.741 11.616 -8.850 1.00 0.00 N ATOM 217 CA ASP A 14 19.824 12.474 -8.382 1.00 0.00 C ATOM 218 C ASP A 14 19.283 13.603 -7.511 1.00 0.00 C ATOM 219 O ASP A 14 18.094 13.646 -7.199 1.00 0.00 O ATOM 220 CB ASP A 14 20.594 13.053 -9.570 1.00 0.00 C ATOM 221 CG ASP A 14 19.829 14.156 -10.273 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.750 13.867 -10.831 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.310 15.309 -10.267 1.00 0.00 O ATOM 0 H ASP A 14 18.382 11.857 -9.774 1.00 0.00 H new ATOM 0 HA ASP A 14 20.502 11.868 -7.781 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.551 13.442 -9.224 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.812 12.256 -10.281 1.00 0.00 H new ATOM 228 N GLY A 15 20.167 14.516 -7.119 1.00 0.00 N ATOM 229 CA GLY A 15 19.761 15.633 -6.286 1.00 0.00 C ATOM 230 C GLY A 15 18.785 16.555 -6.989 1.00 0.00 C ATOM 231 O GLY A 15 17.976 17.222 -6.344 1.00 0.00 O ATOM 0 H GLY A 15 21.157 14.502 -7.364 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.304 15.254 -5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.643 16.201 -5.989 1.00 0.00 H new ATOM 235 N SER A 16 18.861 16.595 -8.315 1.00 0.00 N ATOM 236 CA SER A 16 17.980 17.447 -9.106 1.00 0.00 C ATOM 237 C SER A 16 16.574 16.859 -9.176 1.00 0.00 C ATOM 238 O SER A 16 15.602 17.574 -9.415 1.00 0.00 O ATOM 239 CB SER A 16 18.542 17.625 -10.518 1.00 0.00 C ATOM 240 OG SER A 16 19.901 18.023 -10.480 1.00 0.00 O ATOM 0 H SER A 16 19.523 16.048 -8.865 1.00 0.00 H new ATOM 0 HA SER A 16 17.923 18.421 -8.619 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.449 16.690 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.956 18.371 -11.054 1.00 0.00 H new ATOM 0 HG SER A 16 20.471 17.232 -10.378 1.00 0.00 H new ATOM 246 N GLY A 17 16.475 15.550 -8.964 1.00 0.00 N ATOM 247 CA GLY A 17 15.185 14.887 -9.008 1.00 0.00 C ATOM 248 C GLY A 17 14.946 14.169 -10.321 1.00 0.00 C ATOM 249 O GLY A 17 13.811 14.077 -10.788 1.00 0.00 O ATOM 0 H GLY A 17 17.265 14.937 -8.763 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.120 14.171 -8.189 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.396 15.623 -8.851 1.00 0.00 H new ATOM 253 N ASN A 18 16.018 13.660 -10.919 1.00 0.00 N ATOM 254 CA ASN A 18 15.919 12.949 -12.188 1.00 0.00 C ATOM 255 C ASN A 18 16.756 11.673 -12.163 1.00 0.00 C ATOM 256 O ASN A 18 17.712 11.560 -11.396 1.00 0.00 O ATOM 257 CB ASN A 18 16.377 13.849 -13.338 1.00 0.00 C ATOM 258 CG ASN A 18 15.235 14.649 -13.935 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.273 14.086 -14.456 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.338 15.971 -13.861 1.00 0.00 N ATOM 0 H ASN A 18 16.965 13.727 -10.545 1.00 0.00 H new ATOM 0 HA ASN A 18 14.875 12.676 -12.342 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.146 14.532 -12.977 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.834 13.237 -14.116 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.601 16.562 -14.245 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.154 16.395 -13.420 1.00 0.00 H new ATOM 267 N CYS A 19 16.388 10.715 -13.007 1.00 0.00 N ATOM 268 CA CYS A 19 17.104 9.446 -13.083 1.00 0.00 C ATOM 269 C CYS A 19 18.368 9.584 -13.926 1.00 0.00 C ATOM 270 O CYS A 19 18.340 10.148 -15.020 1.00 0.00 O ATOM 271 CB CYS A 19 16.200 8.362 -13.673 1.00 0.00 C ATOM 272 SG CYS A 19 14.632 8.131 -12.775 1.00 0.00 S ATOM 0 H CYS A 19 15.598 10.793 -13.648 1.00 0.00 H new ATOM 0 HA CYS A 19 17.393 9.159 -12.072 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.979 8.614 -14.710 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.743 7.417 -13.683 1.00 0.00 H new ATOM 277 N VAL A 20 19.477 9.065 -13.408 1.00 0.00 N ATOM 278 CA VAL A 20 20.752 9.129 -14.113 1.00 0.00 C ATOM 279 C VAL A 20 21.561 7.854 -13.902 1.00 0.00 C ATOM 280 O VAL A 20 21.515 7.247 -12.831 1.00 0.00 O ATOM 281 CB VAL A 20 21.589 10.337 -13.651 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.914 11.639 -14.053 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.813 10.285 -12.147 1.00 0.00 C ATOM 0 H VAL A 20 19.518 8.596 -12.503 1.00 0.00 H new ATOM 0 HA VAL A 20 20.522 9.239 -15.173 1.00 0.00 H new ATOM 0 HB VAL A 20 22.561 10.293 -14.142 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.520 12.481 -13.718 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.810 11.675 -15.137 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.928 11.695 -13.592 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.406 11.146 -11.837 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.851 10.304 -11.635 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.343 9.368 -11.890 1.00 0.00 H new ATOM 293 N TYR A 21 22.301 7.453 -14.929 1.00 0.00 N ATOM 294 CA TYR A 21 23.119 6.248 -14.857 1.00 0.00 C ATOM 295 C TYR A 21 24.034 6.282 -13.637 1.00 0.00 C ATOM 296 O TYR A 21 24.835 7.203 -13.473 1.00 0.00 O ATOM 297 CB TYR A 21 23.954 6.097 -16.130 1.00 0.00 C ATOM 298 CG TYR A 21 24.919 4.934 -16.087 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.465 3.624 -16.181 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.286 5.144 -15.950 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.343 2.558 -16.140 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.172 4.085 -15.910 1.00 0.00 C ATOM 303 CZ TYR A 21 26.695 2.794 -16.006 1.00 0.00 C ATOM 304 OH TYR A 21 27.574 1.736 -15.965 1.00 0.00 O ATOM 0 H TYR A 21 22.352 7.944 -15.821 1.00 0.00 H new ATOM 0 HA TYR A 21 22.451 5.392 -14.764 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.284 5.971 -16.981 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.514 7.017 -16.298 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.407 3.436 -16.288 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.662 6.153 -15.873 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.973 1.546 -16.212 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.231 4.266 -15.804 1.00 0.00 H new ATOM 0 HH TYR A 21 28.489 2.074 -15.869 1.00 0.00 H new ATOM 314 N ASP A 22 23.909 5.272 -12.784 1.00 0.00 N ATOM 315 CA ASP A 22 24.725 5.184 -11.578 1.00 0.00 C ATOM 316 C ASP A 22 26.188 4.930 -11.929 1.00 0.00 C ATOM 317 O ASP A 22 26.644 3.788 -11.942 1.00 0.00 O ATOM 318 CB ASP A 22 24.206 4.071 -10.666 1.00 0.00 C ATOM 319 CG ASP A 22 24.589 4.286 -9.215 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.593 4.986 -8.964 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.885 3.755 -8.330 1.00 0.00 O ATOM 0 H ASP A 22 23.251 4.502 -12.905 1.00 0.00 H new ATOM 0 HA ASP A 22 24.656 6.136 -11.052 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.121 4.015 -10.748 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.601 3.113 -11.005 1.00 0.00 H new ATOM 326 N ALA A 23 26.917 6.004 -12.215 1.00 0.00 N ATOM 327 CA ALA A 23 28.328 5.898 -12.566 1.00 0.00 C ATOM 328 C ALA A 23 29.151 5.401 -11.383 1.00 0.00 C ATOM 329 O ALA A 23 30.291 4.964 -11.547 1.00 0.00 O ATOM 330 CB ALA A 23 28.853 7.241 -13.050 1.00 0.00 C ATOM 0 H ALA A 23 26.554 6.957 -12.210 1.00 0.00 H new ATOM 0 HA ALA A 23 28.424 5.171 -13.373 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.908 7.148 -13.309 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.290 7.556 -13.929 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.738 7.983 -12.260 1.00 0.00 H new ATOM 336 N TYR A 24 28.569 5.472 -10.191 1.00 0.00 N ATOM 337 CA TYR A 24 29.251 5.033 -8.979 1.00 0.00 C ATOM 338 C TYR A 24 29.058 3.535 -8.759 1.00 0.00 C ATOM 339 O TYR A 24 29.523 2.978 -7.766 1.00 0.00 O ATOM 340 CB TYR A 24 28.734 5.809 -7.767 1.00 0.00 C ATOM 341 CG TYR A 24 29.512 7.073 -7.480 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.757 8.004 -8.482 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.003 7.336 -6.207 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.469 9.160 -8.224 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.714 8.490 -5.940 1.00 0.00 C ATOM 346 CZ TYR A 24 30.945 9.398 -6.952 1.00 0.00 C ATOM 347 OH TYR A 24 31.653 10.549 -6.691 1.00 0.00 O ATOM 0 H TYR A 24 27.626 5.830 -10.038 1.00 0.00 H new ATOM 0 HA TYR A 24 30.316 5.231 -9.100 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.687 6.066 -7.930 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.771 5.163 -6.890 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.385 7.821 -9.479 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.826 6.626 -5.413 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.652 9.873 -9.014 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.087 8.680 -4.944 1.00 0.00 H new ATOM 0 HH TYR A 24 31.916 10.565 -5.747 1.00 0.00 H new ATOM 357 N GLY A 25 28.368 2.890 -9.694 1.00 0.00 N ATOM 358 CA GLY A 25 28.125 1.463 -9.585 1.00 0.00 C ATOM 359 C GLY A 25 26.648 1.125 -9.584 1.00 0.00 C ATOM 360 O GLY A 25 25.982 1.221 -8.553 1.00 0.00 O ATOM 0 H GLY A 25 27.973 3.330 -10.525 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.611 0.950 -10.415 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.581 1.089 -8.668 1.00 0.00 H new ATOM 364 N CYS A 26 26.132 0.729 -10.743 1.00 0.00 N ATOM 365 CA CYS A 26 24.723 0.378 -10.873 1.00 0.00 C ATOM 366 C CYS A 26 24.515 -1.120 -10.668 1.00 0.00 C ATOM 367 O CYS A 26 23.555 -1.699 -11.174 1.00 0.00 O ATOM 368 CB CYS A 26 24.197 0.793 -12.249 1.00 0.00 C ATOM 369 SG CYS A 26 24.771 -0.267 -13.615 1.00 0.00 S ATOM 0 H CYS A 26 26.669 0.643 -11.606 1.00 0.00 H new ATOM 0 HA CYS A 26 24.168 0.914 -10.103 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.107 0.782 -12.228 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.502 1.820 -12.448 1.00 0.00 H new ATOM 374 N GLY A 27 25.423 -1.741 -9.921 1.00 0.00 N ATOM 375 CA GLY A 27 25.321 -3.166 -9.661 1.00 0.00 C ATOM 376 C GLY A 27 26.151 -3.991 -10.624 1.00 0.00 C ATOM 377 O GLY A 27 26.156 -5.220 -10.555 1.00 0.00 O ATOM 0 H GLY A 27 26.227 -1.283 -9.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.644 -3.370 -8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.277 -3.471 -9.732 1.00 0.00 H new ATOM 381 N ALA A 28 26.854 -3.315 -11.527 1.00 0.00 N ATOM 382 CA ALA A 28 27.692 -3.994 -12.508 1.00 0.00 C ATOM 383 C ALA A 28 28.766 -3.059 -13.053 1.00 0.00 C ATOM 384 O ALA A 28 28.596 -2.450 -14.110 1.00 0.00 O ATOM 385 CB ALA A 28 26.838 -4.539 -13.643 1.00 0.00 C ATOM 0 H ALA A 28 26.860 -2.298 -11.599 1.00 0.00 H new ATOM 0 HA ALA A 28 28.190 -4.826 -12.011 1.00 0.00 H new ATOM 0 HB1 ALA A 28 27.476 -5.044 -14.369 1.00 0.00 H new ATOM 0 HB2 ALA A 28 26.112 -5.247 -13.244 1.00 0.00 H new ATOM 0 HB3 ALA A 28 26.314 -3.717 -14.131 1.00 0.00 H new ATOM 391 N VAL A 29 29.873 -2.949 -12.325 1.00 0.00 N ATOM 392 CA VAL A 29 30.976 -2.088 -12.737 1.00 0.00 C ATOM 393 C VAL A 29 31.963 -2.844 -13.619 1.00 0.00 C ATOM 394 O VAL A 29 32.843 -2.245 -14.237 1.00 0.00 O ATOM 395 CB VAL A 29 31.726 -1.517 -11.519 1.00 0.00 C ATOM 396 CG1 VAL A 29 30.812 -0.616 -10.702 1.00 0.00 C ATOM 397 CG2 VAL A 29 32.284 -2.642 -10.661 1.00 0.00 C ATOM 0 H VAL A 29 30.030 -3.445 -11.448 1.00 0.00 H new ATOM 0 HA VAL A 29 30.541 -1.266 -13.305 1.00 0.00 H new ATOM 0 HB VAL A 29 32.561 -0.916 -11.879 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.360 -0.222 -9.846 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.466 0.210 -11.323 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.954 -1.190 -10.351 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.811 -2.220 -9.805 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.466 -3.271 -10.310 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.975 -3.242 -11.253 1.00 0.00 H new TER 407 VAL A 29