USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.9! X(o=-2.9!,f=-3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) 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 62 N PRO A 5 7.822 2.933 -8.821 1.00 0.00 N ATOM 63 CA PRO A 5 8.961 2.076 -9.166 1.00 0.00 C ATOM 64 C PRO A 5 10.279 2.842 -9.177 1.00 0.00 C ATOM 65 O PRO A 5 10.311 4.072 -9.140 1.00 0.00 O ATOM 66 CB PRO A 5 8.618 1.581 -10.573 1.00 0.00 C ATOM 67 CG PRO A 5 7.717 2.626 -11.134 1.00 0.00 C ATOM 68 CD PRO A 5 6.930 3.162 -9.970 1.00 0.00 C ATOM 0 HA PRO A 5 9.104 1.275 -8.441 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.515 1.464 -11.181 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.125 0.609 -10.541 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.290 3.418 -11.615 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.056 2.206 -11.892 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.698 4.220 -10.094 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.981 2.640 -9.852 1.00 0.00 H new ATOM 76 N PRO A 6 11.395 2.100 -9.230 1.00 0.00 N ATOM 77 CA PRO A 6 12.738 2.689 -9.248 1.00 0.00 C ATOM 78 C PRO A 6 13.037 3.408 -10.559 1.00 0.00 C ATOM 79 O PRO A 6 12.227 3.393 -11.486 1.00 0.00 O ATOM 80 CB PRO A 6 13.659 1.477 -9.080 1.00 0.00 C ATOM 81 CG PRO A 6 12.869 0.326 -9.601 1.00 0.00 C ATOM 82 CD PRO A 6 11.433 0.628 -9.276 1.00 0.00 C ATOM 0 HA PRO A 6 12.862 3.446 -8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.587 1.605 -9.637 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.932 1.329 -8.035 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.010 0.211 -10.676 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.186 -0.607 -9.136 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.758 0.232 -10.035 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.136 0.189 -8.324 1.00 0.00 H new ATOM 90 N CYS A 7 14.205 4.037 -10.630 1.00 0.00 N ATOM 91 CA CYS A 7 14.613 4.763 -11.827 1.00 0.00 C ATOM 92 C CYS A 7 14.874 3.802 -12.983 1.00 0.00 C ATOM 93 O CYS A 7 14.734 2.587 -12.837 1.00 0.00 O ATOM 94 CB CYS A 7 15.867 5.591 -11.544 1.00 0.00 C ATOM 95 SG CYS A 7 15.526 7.273 -10.932 1.00 0.00 S ATOM 0 H CYS A 7 14.887 4.059 -9.872 1.00 0.00 H new ATOM 0 HA CYS A 7 13.801 5.432 -12.111 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.478 5.066 -10.810 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.457 5.661 -12.458 1.00 0.00 H new ATOM 100 N ARG A 8 15.254 4.354 -14.130 1.00 0.00 N ATOM 101 CA ARG A 8 15.534 3.547 -15.311 1.00 0.00 C ATOM 102 C ARG A 8 16.558 2.460 -14.996 1.00 0.00 C ATOM 103 O ARG A 8 17.098 2.402 -13.891 1.00 0.00 O ATOM 104 CB ARG A 8 16.047 4.431 -16.450 1.00 0.00 C ATOM 105 CG ARG A 8 14.939 5.044 -17.290 1.00 0.00 C ATOM 106 CD ARG A 8 15.429 6.266 -18.052 1.00 0.00 C ATOM 107 NE ARG A 8 14.327 7.125 -18.476 1.00 0.00 N ATOM 108 CZ ARG A 8 13.593 7.847 -17.636 1.00 0.00 C ATOM 109 NH1 ARG A 8 13.842 7.813 -16.335 1.00 0.00 N ATOM 110 NH2 ARG A 8 12.607 8.605 -18.098 1.00 0.00 N ATOM 0 H ARG A 8 15.375 5.358 -14.267 1.00 0.00 H new ATOM 0 HA ARG A 8 14.605 3.069 -15.622 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.659 5.230 -16.031 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.695 3.838 -17.095 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.562 4.302 -17.994 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.106 5.325 -16.646 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.111 6.836 -17.422 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.995 5.945 -18.926 1.00 0.00 H new ATOM 0 HE ARG A 8 14.109 7.173 -19.471 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.599 7.231 -15.976 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.277 8.368 -15.693 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.412 8.634 -19.099 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.044 9.159 -17.452 1.00 0.00 H new ATOM 124 N PHE A 9 16.820 1.600 -15.975 1.00 0.00 N ATOM 125 CA PHE A 9 17.778 0.514 -15.803 1.00 0.00 C ATOM 126 C PHE A 9 19.150 1.056 -15.411 1.00 0.00 C ATOM 127 O PHE A 9 19.785 1.782 -16.176 1.00 0.00 O ATOM 128 CB PHE A 9 17.889 -0.305 -17.090 1.00 0.00 C ATOM 129 CG PHE A 9 18.835 -1.467 -16.981 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.677 -2.415 -15.983 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.883 -1.611 -17.877 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.546 -3.485 -15.880 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.754 -2.679 -17.779 1.00 0.00 C ATOM 134 CZ PHE A 9 20.586 -3.617 -16.779 1.00 0.00 C ATOM 0 H PHE A 9 16.382 1.634 -16.896 1.00 0.00 H new ATOM 0 HA PHE A 9 17.419 -0.130 -15.001 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.901 -0.676 -17.362 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.219 0.347 -17.899 1.00 0.00 H new ATOM 0 HD1 PHE A 9 17.865 -2.317 -15.277 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.020 -0.880 -18.660 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.412 -4.217 -15.097 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.566 -2.780 -18.484 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.267 -4.452 -16.700 1.00 0.00 H new ATOM 144 N CYS A 10 19.601 0.697 -14.213 1.00 0.00 N ATOM 145 CA CYS A 10 20.896 1.147 -13.718 1.00 0.00 C ATOM 146 C CYS A 10 20.913 2.662 -13.535 1.00 0.00 C ATOM 147 O CYS A 10 21.954 3.303 -13.675 1.00 0.00 O ATOM 148 CB CYS A 10 22.008 0.726 -14.680 1.00 0.00 C ATOM 149 SG CYS A 10 22.691 -0.930 -14.349 1.00 0.00 S ATOM 0 H CYS A 10 19.088 0.096 -13.568 1.00 0.00 H new ATOM 0 HA CYS A 10 21.068 0.680 -12.748 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.621 0.751 -15.699 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.815 1.457 -14.628 1.00 0.00 H new ATOM 154 N TYR A 11 19.752 3.227 -13.221 1.00 0.00 N ATOM 155 CA TYR A 11 19.632 4.666 -13.021 1.00 0.00 C ATOM 156 C TYR A 11 19.243 4.985 -11.581 1.00 0.00 C ATOM 157 O TYR A 11 18.951 4.087 -10.790 1.00 0.00 O ATOM 158 CB TYR A 11 18.596 5.251 -13.982 1.00 0.00 C ATOM 159 CG TYR A 11 19.170 5.641 -15.326 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.036 4.793 -16.006 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.846 6.857 -15.915 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.562 5.145 -17.234 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.367 7.216 -17.143 1.00 0.00 C ATOM 164 CZ TYR A 11 20.225 6.357 -17.798 1.00 0.00 C ATOM 165 OH TYR A 11 20.747 6.713 -19.021 1.00 0.00 O ATOM 0 H TYR A 11 18.881 2.710 -13.100 1.00 0.00 H new ATOM 0 HA TYR A 11 20.603 5.118 -13.225 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.801 4.521 -14.134 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.141 6.128 -13.522 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.302 3.843 -15.567 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.176 7.533 -15.404 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.234 4.474 -17.749 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.104 8.164 -17.588 1.00 0.00 H new ATOM 0 HH TYR A 11 20.409 7.596 -19.276 1.00 0.00 H new ATOM 175 N HIS A 12 19.241 6.272 -11.247 1.00 0.00 N ATOM 176 CA HIS A 12 18.887 6.712 -9.902 1.00 0.00 C ATOM 177 C HIS A 12 18.596 8.210 -9.879 1.00 0.00 C ATOM 178 O HIS A 12 19.132 8.968 -10.688 1.00 0.00 O ATOM 179 CB HIS A 12 20.013 6.384 -8.922 1.00 0.00 C ATOM 180 CG HIS A 12 21.262 7.177 -9.157 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.476 6.597 -9.458 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.479 8.513 -9.136 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.387 7.542 -9.611 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.808 8.713 -9.421 1.00 0.00 N ATOM 0 H HIS A 12 19.480 7.028 -11.889 1.00 0.00 H new ATOM 0 HA HIS A 12 17.985 6.180 -9.598 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.663 6.565 -7.906 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.248 5.322 -8.994 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.745 9.279 -8.933 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.428 7.383 -9.851 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.272 9.620 -9.477 1.00 0.00 H new ATOM 192 N ARG A 13 17.745 8.629 -8.948 1.00 0.00 N ATOM 193 CA ARG A 13 17.383 10.035 -8.822 1.00 0.00 C ATOM 194 C ARG A 13 18.559 10.855 -8.299 1.00 0.00 C ATOM 195 O ARG A 13 19.038 10.632 -7.187 1.00 0.00 O ATOM 196 CB ARG A 13 16.182 10.192 -7.887 1.00 0.00 C ATOM 197 CG ARG A 13 15.317 11.401 -8.204 1.00 0.00 C ATOM 198 CD ARG A 13 14.497 11.831 -6.998 1.00 0.00 C ATOM 199 NE ARG A 13 13.443 10.870 -6.683 1.00 0.00 N ATOM 200 CZ ARG A 13 12.340 10.724 -7.409 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.148 11.473 -8.487 1.00 0.00 N ATOM 202 NH2 ARG A 13 11.427 9.828 -7.058 1.00 0.00 N ATOM 0 H ARG A 13 17.294 8.015 -8.270 1.00 0.00 H new ATOM 0 HA ARG A 13 17.116 10.406 -9.812 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.569 9.293 -7.943 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.539 10.271 -6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.950 12.227 -8.529 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.650 11.165 -9.033 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.153 11.945 -6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.052 12.807 -7.191 1.00 0.00 H new ATOM 0 HE ARG A 13 13.560 10.278 -5.860 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.848 12.163 -8.760 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.300 11.359 -9.043 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.571 9.250 -6.230 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.581 9.717 -7.616 1.00 0.00 H new ATOM 216 N ASP A 14 19.019 11.803 -9.109 1.00 0.00 N ATOM 217 CA ASP A 14 20.138 12.656 -8.729 1.00 0.00 C ATOM 218 C ASP A 14 19.658 13.846 -7.903 1.00 0.00 C ATOM 219 O ASP A 14 18.475 13.958 -7.587 1.00 0.00 O ATOM 220 CB ASP A 14 20.878 13.148 -9.974 1.00 0.00 C ATOM 221 CG ASP A 14 20.110 14.224 -10.716 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.962 13.956 -11.127 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.657 15.333 -10.887 1.00 0.00 O ATOM 0 H ASP A 14 18.634 11.999 -10.033 1.00 0.00 H new ATOM 0 HA ASP A 14 20.822 12.066 -8.119 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.854 13.537 -9.683 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.057 12.306 -10.643 1.00 0.00 H new ATOM 228 N GLY A 15 20.587 14.732 -7.556 1.00 0.00 N ATOM 229 CA GLY A 15 20.239 15.901 -6.770 1.00 0.00 C ATOM 230 C GLY A 15 19.272 16.819 -7.491 1.00 0.00 C ATOM 231 O GLY A 15 18.523 17.563 -6.859 1.00 0.00 O ATOM 0 H GLY A 15 21.574 14.661 -7.805 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.797 15.582 -5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.146 16.454 -6.526 1.00 0.00 H new ATOM 235 N SER A 16 19.289 16.768 -8.819 1.00 0.00 N ATOM 236 CA SER A 16 18.411 17.605 -9.628 1.00 0.00 C ATOM 237 C SER A 16 16.979 17.077 -9.599 1.00 0.00 C ATOM 238 O SER A 16 16.026 17.823 -9.818 1.00 0.00 O ATOM 239 CB SER A 16 18.915 17.665 -11.071 1.00 0.00 C ATOM 240 OG SER A 16 18.364 18.776 -11.757 1.00 0.00 O ATOM 0 H SER A 16 19.901 16.156 -9.358 1.00 0.00 H new ATOM 0 HA SER A 16 18.418 18.610 -9.206 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.003 17.733 -11.077 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.650 16.744 -11.591 1.00 0.00 H new ATOM 0 HG SER A 16 18.702 18.793 -12.677 1.00 0.00 H new ATOM 246 N GLY A 17 16.837 15.784 -9.326 1.00 0.00 N ATOM 247 CA GLY A 17 15.520 15.177 -9.273 1.00 0.00 C ATOM 248 C GLY A 17 15.195 14.387 -10.525 1.00 0.00 C ATOM 249 O GLY A 17 14.034 14.286 -10.919 1.00 0.00 O ATOM 0 H GLY A 17 17.611 15.146 -9.141 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.461 14.519 -8.406 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.770 15.955 -9.133 1.00 0.00 H new ATOM 253 N ASN A 18 16.224 13.828 -11.154 1.00 0.00 N ATOM 254 CA ASN A 18 16.042 13.045 -12.370 1.00 0.00 C ATOM 255 C ASN A 18 16.856 11.756 -12.315 1.00 0.00 C ATOM 256 O ASN A 18 17.848 11.666 -11.591 1.00 0.00 O ATOM 257 CB ASN A 18 16.449 13.866 -13.596 1.00 0.00 C ATOM 258 CG ASN A 18 15.290 14.655 -14.174 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.369 14.087 -14.761 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.331 15.972 -14.010 1.00 0.00 N ATOM 0 H ASN A 18 17.192 13.903 -10.841 1.00 0.00 H new ATOM 0 HA ASN A 18 14.987 12.784 -12.449 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.250 14.552 -13.321 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.848 13.199 -14.360 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.579 16.555 -14.377 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.114 16.400 -13.517 1.00 0.00 H new ATOM 267 N CYS A 19 16.430 10.760 -13.085 1.00 0.00 N ATOM 268 CA CYS A 19 17.118 9.475 -13.124 1.00 0.00 C ATOM 269 C CYS A 19 18.345 9.543 -14.029 1.00 0.00 C ATOM 270 O CYS A 19 18.274 10.038 -15.154 1.00 0.00 O ATOM 271 CB CYS A 19 16.169 8.380 -13.615 1.00 0.00 C ATOM 272 SG CYS A 19 14.644 8.222 -12.632 1.00 0.00 S ATOM 0 H CYS A 19 15.611 10.818 -13.691 1.00 0.00 H new ATOM 0 HA CYS A 19 17.446 9.235 -12.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.901 8.584 -14.652 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.696 7.426 -13.604 1.00 0.00 H new ATOM 277 N VAL A 20 19.470 9.042 -13.529 1.00 0.00 N ATOM 278 CA VAL A 20 20.713 9.044 -14.291 1.00 0.00 C ATOM 279 C VAL A 20 21.502 7.761 -14.060 1.00 0.00 C ATOM 280 O VAL A 20 21.496 7.205 -12.961 1.00 0.00 O ATOM 281 CB VAL A 20 21.597 10.251 -13.921 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.935 11.550 -14.355 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.884 10.262 -12.427 1.00 0.00 C ATOM 0 H VAL A 20 19.546 8.629 -12.599 1.00 0.00 H new ATOM 0 HA VAL A 20 20.438 9.113 -15.343 1.00 0.00 H new ATOM 0 HB VAL A 20 22.546 10.161 -14.449 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.573 12.391 -14.086 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.785 11.539 -15.435 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.971 11.652 -13.856 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.509 11.121 -12.183 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.945 10.328 -11.877 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.403 9.345 -12.149 1.00 0.00 H new ATOM 293 N TYR A 21 22.181 7.294 -15.102 1.00 0.00 N ATOM 294 CA TYR A 21 22.975 6.074 -15.013 1.00 0.00 C ATOM 295 C TYR A 21 23.949 6.142 -13.841 1.00 0.00 C ATOM 296 O TYR A 21 24.761 7.063 -13.747 1.00 0.00 O ATOM 297 CB TYR A 21 23.742 5.844 -16.316 1.00 0.00 C ATOM 298 CG TYR A 21 24.696 4.672 -16.258 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.225 3.365 -16.295 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.068 4.872 -16.166 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.093 2.292 -16.241 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.943 3.804 -16.114 1.00 0.00 C ATOM 303 CZ TYR A 21 26.451 2.516 -16.151 1.00 0.00 C ATOM 304 OH TYR A 21 27.319 1.450 -16.098 1.00 0.00 O ATOM 0 H TYR A 21 22.198 7.742 -16.018 1.00 0.00 H new ATOM 0 HA TYR A 21 22.294 5.239 -14.848 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.029 5.681 -17.124 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.302 6.746 -16.562 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.162 3.185 -16.367 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.457 5.879 -16.135 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.710 1.282 -16.269 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.007 3.977 -16.045 1.00 0.00 H new ATOM 0 HH TYR A 21 28.240 1.780 -16.038 1.00 0.00 H new ATOM 314 N ASP A 22 23.863 5.160 -12.951 1.00 0.00 N ATOM 315 CA ASP A 22 24.737 5.105 -11.785 1.00 0.00 C ATOM 316 C ASP A 22 26.179 4.831 -12.201 1.00 0.00 C ATOM 317 O ASP A 22 26.626 3.685 -12.208 1.00 0.00 O ATOM 318 CB ASP A 22 24.259 4.026 -10.813 1.00 0.00 C ATOM 319 CG ASP A 22 24.666 4.315 -9.381 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.837 4.689 -9.162 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.814 4.166 -8.480 1.00 0.00 O ATOM 0 H ASP A 22 23.196 4.391 -13.015 1.00 0.00 H new ATOM 0 HA ASP A 22 24.699 6.073 -11.286 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.173 3.945 -10.870 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.667 3.062 -11.116 1.00 0.00 H new ATOM 326 N ALA A 23 26.902 5.892 -12.546 1.00 0.00 N ATOM 327 CA ALA A 23 28.293 5.765 -12.962 1.00 0.00 C ATOM 328 C ALA A 23 29.172 5.303 -11.804 1.00 0.00 C ATOM 329 O ALA A 23 30.296 4.844 -12.010 1.00 0.00 O ATOM 330 CB ALA A 23 28.800 7.088 -13.517 1.00 0.00 C ATOM 0 H ALA A 23 26.547 6.848 -12.545 1.00 0.00 H new ATOM 0 HA ALA A 23 28.345 5.010 -13.747 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.840 6.979 -13.824 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.196 7.377 -14.377 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.727 7.857 -12.748 1.00 0.00 H new ATOM 336 N TYR A 24 28.654 5.429 -10.588 1.00 0.00 N ATOM 337 CA TYR A 24 29.393 5.027 -9.397 1.00 0.00 C ATOM 338 C TYR A 24 29.193 3.542 -9.107 1.00 0.00 C ATOM 339 O TYR A 24 29.700 3.018 -8.116 1.00 0.00 O ATOM 340 CB TYR A 24 28.950 5.858 -8.192 1.00 0.00 C ATOM 341 CG TYR A 24 29.758 7.121 -7.997 1.00 0.00 C ATOM 342 CD1 TYR A 24 30.942 7.106 -7.270 1.00 0.00 C ATOM 343 CD2 TYR A 24 29.337 8.329 -8.539 1.00 0.00 C ATOM 344 CE1 TYR A 24 31.683 8.258 -7.089 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.073 9.485 -8.364 1.00 0.00 C ATOM 346 CZ TYR A 24 31.245 9.445 -7.639 1.00 0.00 C ATOM 347 OH TYR A 24 31.979 10.594 -7.461 1.00 0.00 O ATOM 0 H TYR A 24 27.725 5.806 -10.401 1.00 0.00 H new ATOM 0 HA TYR A 24 30.453 5.203 -9.581 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.900 6.124 -8.311 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.024 5.247 -7.293 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.289 6.178 -6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.419 8.365 -9.107 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.600 8.229 -6.520 1.00 0.00 H new ATOM 0 HE2 TYR A 24 29.732 10.416 -8.793 1.00 0.00 H new ATOM 0 HH TYR A 24 31.533 11.340 -7.913 1.00 0.00 H new ATOM 357 N GLY A 25 28.450 2.870 -9.981 1.00 0.00 N ATOM 358 CA GLY A 25 28.195 1.453 -9.803 1.00 0.00 C ATOM 359 C GLY A 25 26.716 1.137 -9.702 1.00 0.00 C ATOM 360 O GLY A 25 26.111 1.290 -8.640 1.00 0.00 O ATOM 0 H GLY A 25 28.020 3.282 -10.809 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.625 0.902 -10.640 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.700 1.107 -8.901 1.00 0.00 H new ATOM 364 N CYS A 26 26.130 0.697 -10.810 1.00 0.00 N ATOM 365 CA CYS A 26 24.711 0.361 -10.844 1.00 0.00 C ATOM 366 C CYS A 26 24.496 -1.120 -10.547 1.00 0.00 C ATOM 367 O CYS A 26 23.495 -1.707 -10.956 1.00 0.00 O ATOM 368 CB CYS A 26 24.116 0.711 -12.209 1.00 0.00 C ATOM 369 SG CYS A 26 24.583 -0.440 -13.541 1.00 0.00 S ATOM 0 H CYS A 26 26.616 0.565 -11.697 1.00 0.00 H new ATOM 0 HA CYS A 26 24.206 0.945 -10.075 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.029 0.731 -12.125 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.433 1.717 -12.485 1.00 0.00 H new