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= -2.92 X(o=-2.9,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00445 X(o=-0.0044,f=-0.17) 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 7.488 3.419 -8.920 1.00 0.00 N ATOM 63 CA PRO A 5 8.555 2.487 -9.296 1.00 0.00 C ATOM 64 C PRO A 5 9.927 3.152 -9.309 1.00 0.00 C ATOM 65 O PRO A 5 10.051 4.375 -9.243 1.00 0.00 O ATOM 66 CB PRO A 5 8.161 2.047 -10.708 1.00 0.00 C ATOM 67 CG PRO A 5 7.334 3.167 -11.237 1.00 0.00 C ATOM 68 CD PRO A 5 6.603 3.737 -10.054 1.00 0.00 C ATOM 0 HA PRO A 5 8.645 1.663 -8.588 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.040 1.876 -11.329 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.598 1.114 -10.689 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.959 3.924 -11.711 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.635 2.812 -11.994 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.450 4.811 -10.156 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.618 3.285 -9.934 1.00 0.00 H new ATOM 76 N PRO A 6 10.983 2.330 -9.396 1.00 0.00 N ATOM 77 CA PRO A 6 12.366 2.818 -9.420 1.00 0.00 C ATOM 78 C PRO A 6 12.701 3.545 -10.718 1.00 0.00 C ATOM 79 O PRO A 6 11.882 3.608 -11.636 1.00 0.00 O ATOM 80 CB PRO A 6 13.196 1.537 -9.295 1.00 0.00 C ATOM 81 CG PRO A 6 12.315 0.461 -9.831 1.00 0.00 C ATOM 82 CD PRO A 6 10.910 0.862 -9.477 1.00 0.00 C ATOM 0 HA PRO A 6 12.556 3.544 -8.630 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.123 1.609 -9.863 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.472 1.343 -8.258 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.432 0.362 -10.910 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.567 -0.505 -9.393 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.197 0.537 -10.234 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.593 0.423 -8.531 1.00 0.00 H new ATOM 90 N CYS A 7 13.910 4.092 -10.789 1.00 0.00 N ATOM 91 CA CYS A 7 14.354 4.815 -11.974 1.00 0.00 C ATOM 92 C CYS A 7 14.678 3.850 -13.110 1.00 0.00 C ATOM 93 O CYS A 7 14.547 2.635 -12.963 1.00 0.00 O ATOM 94 CB CYS A 7 15.583 5.666 -11.647 1.00 0.00 C ATOM 95 SG CYS A 7 15.190 7.348 -11.069 1.00 0.00 S ATOM 0 H CYS A 7 14.600 4.048 -10.039 1.00 0.00 H new ATOM 0 HA CYS A 7 13.543 5.468 -12.296 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.170 5.158 -10.882 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.210 5.736 -12.536 1.00 0.00 H new ATOM 100 N ARG A 8 15.102 4.400 -14.244 1.00 0.00 N ATOM 101 CA ARG A 8 15.444 3.588 -15.405 1.00 0.00 C ATOM 102 C ARG A 8 16.463 2.513 -15.037 1.00 0.00 C ATOM 103 O ARG A 8 16.956 2.471 -13.909 1.00 0.00 O ATOM 104 CB ARG A 8 16.000 4.470 -16.525 1.00 0.00 C ATOM 105 CG ARG A 8 14.927 5.063 -17.423 1.00 0.00 C ATOM 106 CD ARG A 8 15.476 5.399 -18.800 1.00 0.00 C ATOM 107 NE ARG A 8 14.427 5.425 -19.816 1.00 0.00 N ATOM 108 CZ ARG A 8 14.649 5.714 -21.094 1.00 0.00 C ATOM 109 NH1 ARG A 8 15.875 5.999 -21.510 1.00 0.00 N ATOM 110 NH2 ARG A 8 13.642 5.717 -21.959 1.00 0.00 N ATOM 0 H ARG A 8 15.217 5.404 -14.383 1.00 0.00 H new ATOM 0 HA ARG A 8 14.535 3.098 -15.754 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.581 5.280 -16.084 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.686 3.881 -17.133 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.102 4.357 -17.521 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.522 5.964 -16.962 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.972 6.369 -18.766 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.232 4.665 -19.078 1.00 0.00 H new ATOM 0 HE ARG A 8 13.472 5.210 -19.529 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.651 5.997 -20.848 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.042 6.220 -22.492 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.697 5.497 -21.643 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.813 5.939 -22.940 1.00 0.00 H new ATOM 124 N PHE A 9 16.773 1.646 -15.995 1.00 0.00 N ATOM 125 CA PHE A 9 17.732 0.570 -15.771 1.00 0.00 C ATOM 126 C PHE A 9 19.079 1.127 -15.322 1.00 0.00 C ATOM 127 O PHE A 9 19.742 1.853 -16.063 1.00 0.00 O ATOM 128 CB PHE A 9 17.908 -0.258 -17.046 1.00 0.00 C ATOM 129 CG PHE A 9 18.906 -1.372 -16.904 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.808 -2.277 -15.859 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.940 -1.514 -17.814 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.725 -3.303 -15.726 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.860 -2.537 -17.686 1.00 0.00 C ATOM 134 CZ PHE A 9 20.752 -3.434 -16.641 1.00 0.00 C ATOM 0 H PHE A 9 16.374 1.667 -16.934 1.00 0.00 H new ATOM 0 HA PHE A 9 17.343 -0.072 -14.980 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.944 -0.679 -17.333 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.222 0.400 -17.856 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.007 -2.180 -15.141 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.028 -0.817 -18.634 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.639 -4.002 -14.907 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.663 -2.635 -18.402 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.469 -4.236 -16.539 1.00 0.00 H new ATOM 144 N CYS A 10 19.478 0.782 -14.102 1.00 0.00 N ATOM 145 CA CYS A 10 20.746 1.247 -13.551 1.00 0.00 C ATOM 146 C CYS A 10 20.740 2.763 -13.379 1.00 0.00 C ATOM 147 O CYS A 10 21.783 3.412 -13.468 1.00 0.00 O ATOM 148 CB CYS A 10 21.904 0.830 -14.460 1.00 0.00 C ATOM 149 SG CYS A 10 22.594 -0.812 -14.078 1.00 0.00 S ATOM 0 H CYS A 10 18.941 0.182 -13.476 1.00 0.00 H new ATOM 0 HA CYS A 10 20.879 0.788 -12.571 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.560 0.836 -15.494 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.698 1.573 -14.383 1.00 0.00 H new ATOM 154 N TYR A 11 19.560 3.320 -13.132 1.00 0.00 N ATOM 155 CA TYR A 11 19.418 4.760 -12.949 1.00 0.00 C ATOM 156 C TYR A 11 18.954 5.086 -11.533 1.00 0.00 C ATOM 157 O TYR A 11 18.630 4.191 -10.751 1.00 0.00 O ATOM 158 CB TYR A 11 18.427 5.329 -13.966 1.00 0.00 C ATOM 159 CG TYR A 11 19.065 5.715 -15.282 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.971 4.870 -15.912 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.761 6.924 -15.896 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.556 5.219 -17.113 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.340 7.280 -17.098 1.00 0.00 C ATOM 164 CZ TYR A 11 20.238 6.425 -17.703 1.00 0.00 C ATOM 165 OH TYR A 11 20.817 6.775 -18.900 1.00 0.00 O ATOM 0 H TYR A 11 18.688 2.797 -13.054 1.00 0.00 H new ATOM 0 HA TYR A 11 20.394 5.219 -13.107 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.647 4.591 -14.153 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.941 6.205 -13.536 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.222 3.924 -15.454 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.060 7.597 -15.425 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.259 4.551 -17.588 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.091 8.223 -17.562 1.00 0.00 H new ATOM 0 HH TYR A 11 20.485 7.654 -19.179 1.00 0.00 H new ATOM 175 N HIS A 12 18.923 6.375 -11.209 1.00 0.00 N ATOM 176 CA HIS A 12 18.497 6.822 -9.888 1.00 0.00 C ATOM 177 C HIS A 12 18.191 8.316 -9.892 1.00 0.00 C ATOM 178 O HIS A 12 18.762 9.074 -10.676 1.00 0.00 O ATOM 179 CB HIS A 12 19.576 6.513 -8.849 1.00 0.00 C ATOM 180 CG HIS A 12 20.827 7.318 -9.028 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.060 6.749 -9.266 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.029 8.656 -9.003 1.00 0.00 C ATOM 183 CE1 HIS A 12 22.968 7.702 -9.378 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.368 8.869 -9.223 1.00 0.00 N ATOM 0 H HIS A 12 19.188 7.128 -11.844 1.00 0.00 H new ATOM 0 HA HIS A 12 17.586 6.284 -9.626 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.174 6.698 -7.853 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.825 5.453 -8.900 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.278 9.415 -8.840 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.021 7.553 -9.564 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.825 9.780 -9.261 1.00 0.00 H new ATOM 192 N ARG A 13 17.287 8.733 -9.011 1.00 0.00 N ATOM 193 CA ARG A 13 16.904 10.136 -8.915 1.00 0.00 C ATOM 194 C ARG A 13 18.041 10.971 -8.333 1.00 0.00 C ATOM 195 O ARG A 13 18.479 10.742 -7.206 1.00 0.00 O ATOM 196 CB ARG A 13 15.652 10.287 -8.050 1.00 0.00 C ATOM 197 CG ARG A 13 14.853 11.546 -8.348 1.00 0.00 C ATOM 198 CD ARG A 13 13.476 11.497 -7.705 1.00 0.00 C ATOM 199 NE ARG A 13 13.551 11.251 -6.267 1.00 0.00 N ATOM 200 CZ ARG A 13 13.893 12.179 -5.380 1.00 0.00 C ATOM 201 NH1 ARG A 13 14.190 13.407 -5.782 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.939 11.879 -4.089 1.00 0.00 N ATOM 0 H ARG A 13 16.806 8.119 -8.354 1.00 0.00 H new ATOM 0 HA ARG A 13 16.688 10.497 -9.920 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.012 9.417 -8.198 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.945 10.293 -7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.396 12.418 -7.982 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.748 11.665 -9.426 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.958 12.439 -7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.884 10.713 -8.176 1.00 0.00 H new ATOM 0 HE ARG A 13 13.329 10.316 -5.925 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.156 13.641 -6.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.452 14.118 -5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.712 10.935 -3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.202 12.592 -3.409 1.00 0.00 H new ATOM 216 N ASP A 14 18.514 11.940 -9.110 1.00 0.00 N ATOM 217 CA ASP A 14 19.600 12.809 -8.672 1.00 0.00 C ATOM 218 C ASP A 14 19.062 13.980 -7.855 1.00 0.00 C ATOM 219 O ASP A 14 17.879 14.026 -7.522 1.00 0.00 O ATOM 220 CB ASP A 14 20.382 13.331 -9.879 1.00 0.00 C ATOM 221 CG ASP A 14 19.623 14.395 -10.645 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.545 14.078 -11.190 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.106 15.546 -10.701 1.00 0.00 O ATOM 0 H ASP A 14 18.162 12.143 -10.046 1.00 0.00 H new ATOM 0 HA ASP A 14 20.269 12.224 -8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.334 13.740 -9.542 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.611 12.500 -10.547 1.00 0.00 H new ATOM 228 N GLY A 15 19.941 14.924 -7.533 1.00 0.00 N ATOM 229 CA GLY A 15 19.537 16.081 -6.756 1.00 0.00 C ATOM 230 C GLY A 15 18.570 16.975 -7.507 1.00 0.00 C ATOM 231 O GLY A 15 17.763 17.678 -6.899 1.00 0.00 O ATOM 0 H GLY A 15 20.926 14.908 -7.797 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.073 15.747 -5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.421 16.657 -6.481 1.00 0.00 H new ATOM 235 N SER A 16 18.652 16.949 -8.834 1.00 0.00 N ATOM 236 CA SER A 16 17.781 17.768 -9.669 1.00 0.00 C ATOM 237 C SER A 16 16.372 17.186 -9.719 1.00 0.00 C ATOM 238 O SER A 16 15.404 17.897 -9.985 1.00 0.00 O ATOM 239 CB SER A 16 18.351 17.875 -11.085 1.00 0.00 C ATOM 240 OG SER A 16 17.901 19.055 -11.728 1.00 0.00 O ATOM 0 H SER A 16 19.312 16.370 -9.353 1.00 0.00 H new ATOM 0 HA SER A 16 17.729 18.764 -9.229 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.440 17.873 -11.043 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.053 17.003 -11.667 1.00 0.00 H new ATOM 0 HG SER A 16 18.280 19.101 -12.630 1.00 0.00 H new ATOM 246 N GLY A 17 16.266 15.886 -9.460 1.00 0.00 N ATOM 247 CA GLY A 17 14.972 15.229 -9.480 1.00 0.00 C ATOM 248 C GLY A 17 14.741 14.441 -10.755 1.00 0.00 C ATOM 249 O GLY A 17 13.612 14.333 -11.230 1.00 0.00 O ATOM 0 H GLY A 17 17.053 15.276 -9.237 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.895 14.559 -8.624 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.187 15.977 -9.371 1.00 0.00 H new ATOM 253 N ASN A 18 15.816 13.891 -11.311 1.00 0.00 N ATOM 254 CA ASN A 18 15.726 13.111 -12.540 1.00 0.00 C ATOM 255 C ASN A 18 16.547 11.830 -12.433 1.00 0.00 C ATOM 256 O ASN A 18 17.503 11.754 -11.660 1.00 0.00 O ATOM 257 CB ASN A 18 16.208 13.940 -13.732 1.00 0.00 C ATOM 258 CG ASN A 18 15.083 14.718 -14.388 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.047 14.154 -14.740 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.283 16.020 -14.556 1.00 0.00 N ATOM 0 H ASN A 18 16.759 13.971 -10.930 1.00 0.00 H new ATOM 0 HA ASN A 18 14.681 12.841 -12.693 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.980 14.634 -13.400 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.667 13.280 -14.468 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.562 16.595 -14.992 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.158 16.445 -14.249 1.00 0.00 H new ATOM 267 N CYS A 19 16.168 10.823 -13.214 1.00 0.00 N ATOM 268 CA CYS A 19 16.869 9.545 -13.208 1.00 0.00 C ATOM 269 C CYS A 19 18.138 9.616 -14.052 1.00 0.00 C ATOM 270 O CYS A 19 18.117 10.097 -15.185 1.00 0.00 O ATOM 271 CB CYS A 19 15.954 8.437 -13.734 1.00 0.00 C ATOM 272 SG CYS A 19 14.386 8.271 -12.822 1.00 0.00 S ATOM 0 H CYS A 19 15.379 10.868 -13.859 1.00 0.00 H new ATOM 0 HA CYS A 19 17.151 9.318 -12.180 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.733 8.631 -14.783 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.489 7.488 -13.691 1.00 0.00 H new ATOM 277 N VAL A 20 19.242 9.133 -13.491 1.00 0.00 N ATOM 278 CA VAL A 20 20.521 9.140 -14.192 1.00 0.00 C ATOM 279 C VAL A 20 21.308 7.865 -13.912 1.00 0.00 C ATOM 280 O VAL A 20 21.248 7.315 -12.812 1.00 0.00 O ATOM 281 CB VAL A 20 21.376 10.357 -13.788 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.734 11.646 -14.276 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.577 10.389 -12.280 1.00 0.00 C ATOM 0 H VAL A 20 19.277 8.732 -12.554 1.00 0.00 H new ATOM 0 HA VAL A 20 20.298 9.199 -15.257 1.00 0.00 H new ATOM 0 HB VAL A 20 22.354 10.265 -14.260 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.352 12.494 -13.981 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.647 11.620 -15.362 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.743 11.749 -13.835 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.183 11.255 -12.012 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.608 10.457 -11.785 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.084 9.478 -11.961 1.00 0.00 H new ATOM 293 N TYR A 21 22.046 7.400 -14.914 1.00 0.00 N ATOM 294 CA TYR A 21 22.844 6.187 -14.777 1.00 0.00 C ATOM 295 C TYR A 21 23.758 6.272 -13.558 1.00 0.00 C ATOM 296 O TYR A 21 24.559 7.198 -13.432 1.00 0.00 O ATOM 297 CB TYR A 21 23.677 5.955 -16.038 1.00 0.00 C ATOM 298 CG TYR A 21 24.634 4.789 -15.926 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.172 3.480 -15.971 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.999 4.997 -15.774 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.042 2.411 -15.868 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.876 3.935 -15.672 1.00 0.00 C ATOM 303 CZ TYR A 21 26.393 2.644 -15.719 1.00 0.00 C ATOM 304 OH TYR A 21 27.263 1.584 -15.616 1.00 0.00 O ATOM 0 H TYR A 21 22.108 7.845 -15.830 1.00 0.00 H new ATOM 0 HA TYR A 21 22.163 5.347 -14.640 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.006 5.784 -16.880 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.244 6.859 -16.260 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.115 3.294 -16.089 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.381 6.006 -15.735 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.666 1.399 -15.904 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.935 4.115 -15.556 1.00 0.00 H new ATOM 0 HH TYR A 21 28.178 1.920 -15.517 1.00 0.00 H new ATOM 314 N ASP A 22 23.632 5.297 -12.664 1.00 0.00 N ATOM 315 CA ASP A 22 24.447 5.259 -11.456 1.00 0.00 C ATOM 316 C ASP A 22 25.910 4.989 -11.795 1.00 0.00 C ATOM 317 O ASP A 22 26.365 3.846 -11.761 1.00 0.00 O ATOM 318 CB ASP A 22 23.927 4.186 -10.498 1.00 0.00 C ATOM 319 CG ASP A 22 24.264 4.488 -9.051 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.017 5.455 -8.808 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.777 3.759 -8.163 1.00 0.00 O ATOM 0 H ASP A 22 22.974 4.523 -12.753 1.00 0.00 H new ATOM 0 HA ASP A 22 24.379 6.233 -10.971 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.846 4.100 -10.606 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.352 3.221 -10.773 1.00 0.00 H new ATOM 326 N ALA A 23 26.641 6.049 -12.124 1.00 0.00 N ATOM 327 CA ALA A 23 28.052 5.926 -12.468 1.00 0.00 C ATOM 328 C ALA A 23 28.875 5.483 -11.264 1.00 0.00 C ATOM 329 O ALA A 23 30.011 5.030 -11.408 1.00 0.00 O ATOM 330 CB ALA A 23 28.579 7.246 -13.013 1.00 0.00 C ATOM 0 H ALA A 23 26.279 7.002 -12.160 1.00 0.00 H new ATOM 0 HA ALA A 23 28.147 5.162 -13.240 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.634 7.140 -13.266 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.018 7.521 -13.906 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.463 8.024 -12.258 1.00 0.00 H new ATOM 336 N TYR A 24 28.296 5.616 -10.076 1.00 0.00 N ATOM 337 CA TYR A 24 28.977 5.232 -8.846 1.00 0.00 C ATOM 338 C TYR A 24 28.775 3.749 -8.551 1.00 0.00 C ATOM 339 O TYR A 24 29.235 3.239 -7.531 1.00 0.00 O ATOM 340 CB TYR A 24 28.468 6.071 -7.672 1.00 0.00 C ATOM 341 CG TYR A 24 29.255 7.342 -7.450 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.605 8.161 -8.517 1.00 0.00 C ATOM 343 CD2 TYR A 24 29.650 7.725 -6.174 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.325 9.323 -8.319 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.368 8.886 -5.966 1.00 0.00 C ATOM 346 CZ TYR A 24 30.704 9.682 -7.042 1.00 0.00 C ATOM 347 OH TYR A 24 31.421 10.839 -6.839 1.00 0.00 O ATOM 0 H TYR A 24 27.356 5.987 -9.939 1.00 0.00 H new ATOM 0 HA TYR A 24 30.043 5.415 -8.979 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.423 6.327 -7.845 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.503 5.469 -6.764 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.309 7.884 -9.518 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.391 7.103 -5.330 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.590 9.947 -9.160 1.00 0.00 H new ATOM 0 HE2 TYR A 24 30.665 9.169 -4.967 1.00 0.00 H new ATOM 0 HH TYR A 24 31.607 10.945 -5.883 1.00 0.00 H new ATOM 357 N GLY A 25 28.082 3.062 -9.454 1.00 0.00 N ATOM 358 CA GLY A 25 27.830 1.644 -9.274 1.00 0.00 C ATOM 359 C GLY A 25 26.350 1.317 -9.247 1.00 0.00 C ATOM 360 O GLY A 25 25.691 1.470 -8.219 1.00 0.00 O ATOM 0 H GLY A 25 27.691 3.462 -10.307 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.307 1.088 -10.081 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.289 1.312 -8.343 1.00 0.00 H new ATOM 364 N CYS A 26 25.825 0.866 -10.381 1.00 0.00 N ATOM 365 CA CYS A 26 24.413 0.518 -10.486 1.00 0.00 C ATOM 366 C CYS A 26 24.195 -0.964 -10.194 1.00 0.00 C ATOM 367 O CYS A 26 23.221 -1.561 -10.651 1.00 0.00 O ATOM 368 CB CYS A 26 23.884 0.858 -11.880 1.00 0.00 C ATOM 369 SG CYS A 26 24.429 -0.293 -13.183 1.00 0.00 S ATOM 0 H CYS A 26 26.357 0.733 -11.241 1.00 0.00 H new ATOM 0 HA CYS A 26 23.865 1.101 -9.746 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.794 0.868 -11.851 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.205 1.866 -12.143 1.00 0.00 H new