USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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 3 SER OG : rot -173:sc= 0.668 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.015) USER MOD Single : A 25 GLN : amide:sc= -2.07 K(o=-2.1,f=-0.46) USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 0.517 (180deg=0.104) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.840 6.965 2.001 1.00 0.00 N ATOM 14 CA CYS A 2 11.096 6.299 1.560 1.00 0.00 C ATOM 15 C CYS A 2 10.814 5.411 0.338 1.00 0.00 C ATOM 16 O CYS A 2 9.685 5.286 -0.095 1.00 0.00 O ATOM 17 CB CYS A 2 11.620 5.449 2.717 1.00 0.00 C ATOM 18 SG CYS A 2 10.520 4.208 3.442 1.00 0.00 S ATOM 0 HA CYS A 2 11.840 7.045 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.517 4.936 2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.927 6.126 3.514 1.00 0.00 H new ATOM 23 N SER A 3 11.866 4.823 -0.174 1.00 0.00 N ATOM 24 CA SER A 3 11.756 3.922 -1.366 1.00 0.00 C ATOM 25 C SER A 3 11.946 2.476 -0.900 1.00 0.00 C ATOM 26 O SER A 3 12.716 2.232 0.007 1.00 0.00 O ATOM 27 CB SER A 3 12.844 4.285 -2.378 1.00 0.00 C ATOM 28 OG SER A 3 12.291 5.347 -3.137 1.00 0.00 O ATOM 0 H SER A 3 12.813 4.930 0.189 1.00 0.00 H new ATOM 0 HA SER A 3 10.780 4.036 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.763 4.592 -1.878 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.095 3.434 -3.012 1.00 0.00 H new ATOM 0 HG SER A 3 12.894 5.568 -3.878 1.00 0.00 H new ATOM 34 N GLY A 4 11.245 1.567 -1.527 1.00 0.00 N ATOM 35 CA GLY A 4 11.353 0.122 -1.153 1.00 0.00 C ATOM 36 C GLY A 4 12.362 -0.575 -2.067 1.00 0.00 C ATOM 37 O GLY A 4 12.842 0.012 -3.018 1.00 0.00 O ATOM 0 H GLY A 4 10.596 1.764 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.665 0.028 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.379 -0.359 -1.238 1.00 0.00 H new ATOM 41 N ARG A 5 12.660 -1.815 -1.756 1.00 0.00 N ATOM 42 CA ARG A 5 13.637 -2.571 -2.598 1.00 0.00 C ATOM 43 C ARG A 5 12.989 -2.842 -3.967 1.00 0.00 C ATOM 44 O ARG A 5 12.307 -3.829 -4.169 1.00 0.00 O ATOM 45 CB ARG A 5 13.999 -3.899 -1.891 1.00 0.00 C ATOM 46 CG ARG A 5 15.244 -4.499 -2.600 1.00 0.00 C ATOM 47 CD ARG A 5 16.045 -5.379 -1.629 1.00 0.00 C ATOM 48 NE ARG A 5 15.280 -6.642 -1.409 1.00 0.00 N ATOM 49 CZ ARG A 5 15.629 -7.742 -2.023 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.603 -7.779 -3.327 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.990 -8.773 -1.314 1.00 0.00 N ATOM 0 H ARG A 5 12.273 -2.330 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 5 14.552 -1.996 -2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.209 -3.724 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.162 -4.596 -1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.930 -5.090 -3.461 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.877 -3.696 -2.978 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.031 -5.598 -2.039 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.201 -4.859 -0.684 1.00 0.00 H new ATOM 0 HE ARG A 5 14.480 -6.647 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 5 15.313 -6.956 -3.855 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.873 -8.631 -3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.997 -8.714 -0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 5 16.265 -9.639 -1.777 1.00 0.00 H new ATOM 65 N GLY A 6 13.240 -1.923 -4.863 1.00 0.00 N ATOM 66 CA GLY A 6 12.694 -2.006 -6.250 1.00 0.00 C ATOM 67 C GLY A 6 12.631 -0.605 -6.879 1.00 0.00 C ATOM 68 O GLY A 6 12.329 -0.474 -8.050 1.00 0.00 O ATOM 0 H GLY A 6 13.815 -1.099 -4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.322 -2.658 -6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.698 -2.449 -6.231 1.00 0.00 H new ATOM 72 N SER A 7 12.915 0.398 -6.080 1.00 0.00 N ATOM 73 CA SER A 7 12.899 1.820 -6.556 1.00 0.00 C ATOM 74 C SER A 7 14.152 2.523 -6.020 1.00 0.00 C ATOM 75 O SER A 7 14.556 2.268 -4.903 1.00 0.00 O ATOM 76 CB SER A 7 11.642 2.518 -6.023 1.00 0.00 C ATOM 77 OG SER A 7 10.569 1.845 -6.668 1.00 0.00 O ATOM 0 H SER A 7 13.163 0.288 -5.097 1.00 0.00 H new ATOM 0 HA SER A 7 12.890 1.857 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.570 2.435 -4.939 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.646 3.582 -6.261 1.00 0.00 H new ATOM 0 HG SER A 7 9.717 2.234 -6.378 1.00 0.00 H new ATOM 83 N ARG A 8 14.730 3.386 -6.824 1.00 0.00 N ATOM 84 CA ARG A 8 15.959 4.127 -6.400 1.00 0.00 C ATOM 85 C ARG A 8 15.613 5.278 -5.446 1.00 0.00 C ATOM 86 O ARG A 8 14.498 5.376 -4.970 1.00 0.00 O ATOM 87 CB ARG A 8 16.658 4.661 -7.671 1.00 0.00 C ATOM 88 CG ARG A 8 15.785 5.741 -8.350 1.00 0.00 C ATOM 89 CD ARG A 8 15.842 5.605 -9.890 1.00 0.00 C ATOM 90 NE ARG A 8 16.220 6.934 -10.461 1.00 0.00 N ATOM 91 CZ ARG A 8 17.138 7.018 -11.387 1.00 0.00 C ATOM 92 NH1 ARG A 8 16.966 6.388 -12.516 1.00 0.00 N ATOM 93 NH2 ARG A 8 18.201 7.735 -11.149 1.00 0.00 N ATOM 0 H ARG A 8 14.399 3.609 -7.763 1.00 0.00 H new ATOM 0 HA ARG A 8 16.625 3.455 -5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.630 5.080 -7.411 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.840 3.841 -8.366 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.754 5.648 -8.010 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.130 6.732 -8.055 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.570 4.846 -10.178 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.876 5.284 -10.280 1.00 0.00 H new ATOM 0 HE ARG A 8 15.759 7.780 -10.126 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.121 5.837 -12.669 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.676 6.446 -13.246 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.302 8.215 -10.255 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.931 7.815 -11.857 1.00 0.00 H new ATOM 107 N CYS A 9 16.588 6.115 -5.201 1.00 0.00 N ATOM 108 CA CYS A 9 16.397 7.277 -4.291 1.00 0.00 C ATOM 109 C CYS A 9 16.525 8.621 -5.044 1.00 0.00 C ATOM 110 O CYS A 9 17.229 8.693 -6.033 1.00 0.00 O ATOM 111 CB CYS A 9 17.449 7.202 -3.173 1.00 0.00 C ATOM 112 SG CYS A 9 19.134 7.745 -3.546 1.00 0.00 S ATOM 0 H CYS A 9 17.523 6.038 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 9 15.391 7.232 -3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.086 7.796 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.500 6.168 -2.833 1.00 0.00 H new ATOM 147 N GLN A 12 14.421 8.709 -0.279 1.00 0.00 N ATOM 148 CA GLN A 12 15.545 7.972 0.394 1.00 0.00 C ATOM 149 C GLN A 12 15.093 6.559 0.769 1.00 0.00 C ATOM 150 O GLN A 12 14.101 6.413 1.453 1.00 0.00 O ATOM 151 CB GLN A 12 15.960 8.760 1.654 1.00 0.00 C ATOM 152 CG GLN A 12 17.193 8.102 2.311 1.00 0.00 C ATOM 153 CD GLN A 12 17.640 8.955 3.505 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.476 8.579 4.649 1.00 0.00 O ATOM 155 NE2 GLN A 12 18.208 10.108 3.283 1.00 0.00 N ATOM 0 HA GLN A 12 16.396 7.887 -0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.188 9.792 1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.133 8.789 2.363 1.00 0.00 H new ATOM 0 HG2 GLN A 12 16.949 7.092 2.641 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.003 8.014 1.587 1.00 0.00 H new ATOM 0 HE21 GLN A 12 18.349 10.431 2.326 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.511 10.687 4.067 1.00 0.00 H new ATOM 164 N CYS A 13 15.818 5.564 0.317 1.00 0.00 N ATOM 165 CA CYS A 13 15.430 4.157 0.640 1.00 0.00 C ATOM 166 C CYS A 13 15.157 3.955 2.132 1.00 0.00 C ATOM 167 O CYS A 13 15.837 4.488 2.988 1.00 0.00 O ATOM 168 CB CYS A 13 16.542 3.203 0.192 1.00 0.00 C ATOM 169 SG CYS A 13 17.548 3.684 -1.233 1.00 0.00 S ATOM 0 H CYS A 13 16.655 5.665 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 13 14.505 3.943 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.212 3.050 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.085 2.239 -0.031 1.00 0.00 H new ATOM 174 N CYS A 14 14.140 3.170 2.362 1.00 0.00 N ATOM 175 CA CYS A 14 13.677 2.828 3.734 1.00 0.00 C ATOM 176 C CYS A 14 14.763 2.173 4.590 1.00 0.00 C ATOM 177 O CYS A 14 15.817 1.816 4.098 1.00 0.00 O ATOM 178 CB CYS A 14 12.467 1.899 3.586 1.00 0.00 C ATOM 179 SG CYS A 14 11.110 2.496 2.546 1.00 0.00 S ATOM 0 H CYS A 14 13.590 2.735 1.621 1.00 0.00 H new ATOM 0 HA CYS A 14 13.413 3.746 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.814 0.949 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.070 1.695 4.580 1.00 0.00 H new ATOM 184 N MET A 15 14.457 2.043 5.857 1.00 0.00 N ATOM 185 CA MET A 15 15.407 1.424 6.823 1.00 0.00 C ATOM 186 C MET A 15 15.819 0.029 6.344 1.00 0.00 C ATOM 187 O MET A 15 14.981 -0.804 6.049 1.00 0.00 O ATOM 188 CB MET A 15 14.722 1.342 8.203 1.00 0.00 C ATOM 189 CG MET A 15 15.723 0.859 9.273 1.00 0.00 C ATOM 190 SD MET A 15 15.352 1.272 10.997 1.00 0.00 S ATOM 191 CE MET A 15 16.185 2.877 11.064 1.00 0.00 C ATOM 0 H MET A 15 13.573 2.346 6.266 1.00 0.00 H new ATOM 0 HA MET A 15 16.308 2.032 6.897 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.329 2.320 8.479 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.874 0.659 8.155 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.804 -0.225 9.195 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.703 1.271 9.030 1.00 0.00 H new ATOM 0 HE1 MET A 15 16.071 3.305 12.060 1.00 0.00 H new ATOM 0 HE2 MET A 15 17.245 2.747 10.844 1.00 0.00 H new ATOM 0 HE3 MET A 15 15.742 3.548 10.328 1.00 0.00 H new ATOM 201 N GLY A 16 17.110 -0.163 6.283 1.00 0.00 N ATOM 202 CA GLY A 16 17.688 -1.455 5.840 1.00 0.00 C ATOM 203 C GLY A 16 18.234 -1.344 4.416 1.00 0.00 C ATOM 204 O GLY A 16 19.149 -2.062 4.075 1.00 0.00 O ATOM 0 H GLY A 16 17.802 0.544 6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.487 -1.753 6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.926 -2.233 5.883 1.00 0.00 H new ATOM 208 N LEU A 17 17.669 -0.457 3.626 1.00 0.00 N ATOM 209 CA LEU A 17 18.135 -0.279 2.219 1.00 0.00 C ATOM 210 C LEU A 17 19.167 0.845 2.069 1.00 0.00 C ATOM 211 O LEU A 17 19.390 1.648 2.953 1.00 0.00 O ATOM 212 CB LEU A 17 16.940 0.053 1.285 1.00 0.00 C ATOM 213 CG LEU A 17 16.172 -1.234 0.879 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.755 -1.205 1.460 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.058 -1.336 -0.653 1.00 0.00 C ATOM 0 H LEU A 17 16.900 0.153 3.902 1.00 0.00 H new ATOM 0 HA LEU A 17 18.602 -1.224 1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.261 0.741 1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.303 0.560 0.391 1.00 0.00 H new ATOM 0 HG LEU A 17 16.724 -2.090 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.224 -2.112 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.809 -1.148 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.222 -0.335 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.517 -2.244 -0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.521 -0.469 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.056 -1.367 -1.091 1.00 0.00 H new ATOM 227 N ARG A 18 19.752 0.819 0.902 1.00 0.00 N ATOM 228 CA ARG A 18 20.794 1.782 0.459 1.00 0.00 C ATOM 229 C ARG A 18 20.507 2.078 -1.012 1.00 0.00 C ATOM 230 O ARG A 18 20.012 1.232 -1.728 1.00 0.00 O ATOM 231 CB ARG A 18 22.188 1.158 0.589 1.00 0.00 C ATOM 232 CG ARG A 18 22.117 -0.374 0.445 1.00 0.00 C ATOM 233 CD ARG A 18 23.479 -0.956 0.041 1.00 0.00 C ATOM 234 NE ARG A 18 24.457 -0.639 1.120 1.00 0.00 N ATOM 235 CZ ARG A 18 25.652 -1.165 1.096 1.00 0.00 C ATOM 236 NH1 ARG A 18 26.561 -0.633 0.324 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.902 -2.204 1.843 1.00 0.00 N ATOM 0 H ARG A 18 19.530 0.119 0.194 1.00 0.00 H new ATOM 0 HA ARG A 18 20.772 2.686 1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.848 1.569 -0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.619 1.417 1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.795 -0.816 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.369 -0.638 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.405 -2.034 -0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.808 -0.532 -0.908 1.00 0.00 H new ATOM 0 HE ARG A 18 24.193 -0.010 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.332 0.180 -0.248 1.00 0.00 H new ATOM 0 HH12 ARG A 18 27.500 -1.031 0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.169 -2.595 2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.831 -2.626 1.835 1.00 0.00 H new ATOM 251 N CYS A 19 20.844 3.276 -1.398 1.00 0.00 N ATOM 252 CA CYS A 19 20.624 3.729 -2.807 1.00 0.00 C ATOM 253 C CYS A 19 21.608 3.112 -3.821 1.00 0.00 C ATOM 254 O CYS A 19 22.714 3.598 -3.978 1.00 0.00 O ATOM 255 CB CYS A 19 20.739 5.268 -2.842 1.00 0.00 C ATOM 256 SG CYS A 19 20.074 6.121 -4.295 1.00 0.00 S ATOM 0 H CYS A 19 21.270 3.975 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 19 19.633 3.390 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.236 5.663 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.793 5.529 -2.751 1.00 0.00 H new ATOM 261 N GLY A 20 21.185 2.059 -4.479 1.00 0.00 N ATOM 262 CA GLY A 20 22.057 1.389 -5.492 1.00 0.00 C ATOM 263 C GLY A 20 21.974 2.207 -6.782 1.00 0.00 C ATOM 264 O GLY A 20 21.256 1.842 -7.692 1.00 0.00 O ATOM 0 H GLY A 20 20.266 1.633 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.086 1.336 -5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.726 0.365 -5.665 1.00 0.00 H new ATOM 268 N ARG A 21 22.709 3.289 -6.811 1.00 0.00 N ATOM 269 CA ARG A 21 22.744 4.203 -7.991 1.00 0.00 C ATOM 270 C ARG A 21 23.525 3.641 -9.198 1.00 0.00 C ATOM 271 O ARG A 21 23.967 4.392 -10.047 1.00 0.00 O ATOM 272 CB ARG A 21 23.358 5.546 -7.513 1.00 0.00 C ATOM 273 CG ARG A 21 24.696 5.302 -6.754 1.00 0.00 C ATOM 274 CD ARG A 21 25.741 6.355 -7.154 1.00 0.00 C ATOM 275 NE ARG A 21 25.268 7.693 -6.692 1.00 0.00 N ATOM 276 CZ ARG A 21 25.720 8.774 -7.268 1.00 0.00 C ATOM 277 NH1 ARG A 21 26.910 9.208 -6.953 1.00 0.00 N ATOM 278 NH2 ARG A 21 24.967 9.384 -8.141 1.00 0.00 N ATOM 0 H ARG A 21 23.306 3.585 -6.039 1.00 0.00 H new ATOM 0 HA ARG A 21 21.726 4.332 -8.358 1.00 0.00 H new ATOM 0 HB2 ARG A 21 23.534 6.196 -8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 21 22.653 6.062 -6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.523 5.342 -5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.072 4.304 -6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.706 6.119 -6.706 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.883 6.356 -8.235 1.00 0.00 H new ATOM 0 HE ARG A 21 24.594 7.763 -5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.471 8.704 -6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 21 27.279 10.051 -7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.042 9.015 -8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.303 10.230 -8.601 1.00 0.00 H new ATOM 292 N GLY A 22 23.669 2.340 -9.244 1.00 0.00 N ATOM 293 CA GLY A 22 24.407 1.683 -10.368 1.00 0.00 C ATOM 294 C GLY A 22 23.521 1.628 -11.619 1.00 0.00 C ATOM 295 O GLY A 22 23.126 2.652 -12.140 1.00 0.00 O ATOM 0 H GLY A 22 23.302 1.697 -8.542 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.322 2.235 -10.585 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.704 0.675 -10.078 1.00 0.00 H new ATOM 299 N ASN A 23 23.238 0.428 -12.063 1.00 0.00 N ATOM 300 CA ASN A 23 22.383 0.238 -13.274 1.00 0.00 C ATOM 301 C ASN A 23 21.810 -1.200 -13.271 1.00 0.00 C ATOM 302 O ASN A 23 22.583 -2.139 -13.267 1.00 0.00 O ATOM 303 CB ASN A 23 23.237 0.464 -14.540 1.00 0.00 C ATOM 304 CG ASN A 23 22.350 0.288 -15.779 1.00 0.00 C ATOM 305 OD1 ASN A 23 21.801 1.234 -16.309 1.00 0.00 O ATOM 306 ND2 ASN A 23 22.184 -0.909 -16.270 1.00 0.00 N ATOM 0 H ASN A 23 23.567 -0.436 -11.633 1.00 0.00 H new ATOM 0 HA ASN A 23 21.560 0.952 -13.265 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.672 1.463 -14.527 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.065 -0.244 -14.567 1.00 0.00 H new ATOM 0 HD21 ASN A 23 21.597 -1.046 -17.093 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.641 -1.708 -15.831 1.00 0.00 H new ATOM 313 N PRO A 24 20.501 -1.357 -13.274 1.00 0.00 N ATOM 314 CA PRO A 24 19.502 -0.253 -13.215 1.00 0.00 C ATOM 315 C PRO A 24 19.546 0.450 -11.850 1.00 0.00 C ATOM 316 O PRO A 24 19.728 -0.191 -10.832 1.00 0.00 O ATOM 317 CB PRO A 24 18.146 -0.902 -13.482 1.00 0.00 C ATOM 318 CG PRO A 24 18.354 -2.439 -13.378 1.00 0.00 C ATOM 319 CD PRO A 24 19.874 -2.703 -13.338 1.00 0.00 C ATOM 0 HA PRO A 24 19.709 0.522 -13.953 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.406 -0.562 -12.758 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.774 -0.628 -14.469 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.874 -2.830 -12.481 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.900 -2.945 -14.230 1.00 0.00 H new ATOM 0 HD2 PRO A 24 20.146 -3.306 -12.472 1.00 0.00 H new ATOM 0 HD3 PRO A 24 20.202 -3.249 -14.222 1.00 0.00 H new ATOM 327 N GLN A 25 19.379 1.749 -11.877 1.00 0.00 N ATOM 328 CA GLN A 25 19.400 2.552 -10.613 1.00 0.00 C ATOM 329 C GLN A 25 18.201 2.125 -9.759 1.00 0.00 C ATOM 330 O GLN A 25 17.068 2.315 -10.152 1.00 0.00 O ATOM 331 CB GLN A 25 19.314 4.046 -10.976 1.00 0.00 C ATOM 332 CG GLN A 25 20.605 4.447 -11.713 1.00 0.00 C ATOM 333 CD GLN A 25 20.509 5.905 -12.168 1.00 0.00 C ATOM 334 OE1 GLN A 25 21.060 6.799 -11.555 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.817 6.186 -13.237 1.00 0.00 N ATOM 0 H GLN A 25 19.228 2.293 -12.727 1.00 0.00 H new ATOM 0 HA GLN A 25 20.318 2.385 -10.050 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.445 4.233 -11.607 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.190 4.648 -10.076 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.465 4.317 -11.056 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.760 3.797 -12.574 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.353 5.440 -13.755 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.740 7.152 -13.555 1.00 0.00 H new ATOM 344 N LYS A 26 18.499 1.542 -8.626 1.00 0.00 N ATOM 345 CA LYS A 26 17.439 1.066 -7.682 1.00 0.00 C ATOM 346 C LYS A 26 18.008 0.858 -6.273 1.00 0.00 C ATOM 347 O LYS A 26 19.193 0.626 -6.127 1.00 0.00 O ATOM 348 CB LYS A 26 16.858 -0.263 -8.221 1.00 0.00 C ATOM 349 CG LYS A 26 15.457 0.001 -8.818 1.00 0.00 C ATOM 350 CD LYS A 26 15.209 -0.875 -10.068 1.00 0.00 C ATOM 351 CE LYS A 26 14.226 -0.156 -11.011 1.00 0.00 C ATOM 352 NZ LYS A 26 14.942 0.889 -11.801 1.00 0.00 N ATOM 0 H LYS A 26 19.453 1.372 -8.308 1.00 0.00 H new ATOM 0 HA LYS A 26 16.655 1.820 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.518 -0.681 -8.981 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.792 -0.997 -7.418 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.694 -0.206 -8.068 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.364 1.054 -9.084 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.150 -1.067 -10.584 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.804 -1.843 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.762 -0.877 -11.684 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.424 0.301 -10.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.259 1.597 -12.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.653 1.352 -11.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.413 0.446 -12.616 1.00 0.00 H new ATOM 366 N CYS A 27 17.163 0.946 -5.271 1.00 0.00 N ATOM 367 CA CYS A 27 17.651 0.746 -3.884 1.00 0.00 C ATOM 368 C CYS A 27 17.734 -0.764 -3.660 1.00 0.00 C ATOM 369 O CYS A 27 16.937 -1.519 -4.186 1.00 0.00 O ATOM 370 CB CYS A 27 16.685 1.327 -2.844 1.00 0.00 C ATOM 371 SG CYS A 27 16.398 3.113 -2.792 1.00 0.00 S ATOM 0 H CYS A 27 16.167 1.146 -5.360 1.00 0.00 H new ATOM 0 HA CYS A 27 18.611 1.249 -3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.718 0.845 -2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.045 1.025 -1.860 1.00 0.00 H new ATOM 376 N ILE A 28 18.704 -1.145 -2.880 1.00 0.00 N ATOM 377 CA ILE A 28 18.933 -2.575 -2.554 1.00 0.00 C ATOM 378 C ILE A 28 19.108 -2.613 -1.044 1.00 0.00 C ATOM 379 O ILE A 28 18.959 -1.599 -0.398 1.00 0.00 O ATOM 380 CB ILE A 28 20.205 -3.068 -3.258 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.437 -2.251 -2.768 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.032 -3.020 -4.798 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.627 -0.911 -3.470 1.00 0.00 C ATOM 0 H ILE A 28 19.366 -0.504 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 28 18.114 -3.215 -2.881 1.00 0.00 H new ATOM 0 HB ILE A 28 20.382 -4.111 -2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.337 -2.075 -1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.335 -2.852 -2.910 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.945 -3.373 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.198 -3.658 -5.090 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.832 -1.995 -5.110 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.507 -0.410 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.761 -1.076 -4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.748 -0.287 -3.307 1.00 0.00 H new ATOM 395 N GLY A 29 19.438 -3.756 -0.520 1.00 0.00 N ATOM 396 CA GLY A 29 19.616 -3.864 0.949 1.00 0.00 C ATOM 397 C GLY A 29 21.085 -3.770 1.366 1.00 0.00 C ATOM 398 O GLY A 29 21.962 -4.316 0.724 1.00 0.00 O ATOM 0 H GLY A 29 19.592 -4.618 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.050 -3.072 1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.203 -4.812 1.294 1.00 0.00 H new ATOM 402 N ALA A 30 21.286 -3.063 2.449 1.00 0.00 N ATOM 403 CA ALA A 30 22.648 -2.853 3.027 1.00 0.00 C ATOM 404 C ALA A 30 22.862 -4.071 3.928 1.00 0.00 C ATOM 405 O ALA A 30 23.920 -4.670 3.951 1.00 0.00 O ATOM 406 CB ALA A 30 22.661 -1.546 3.847 1.00 0.00 C ATOM 0 H ALA A 30 20.538 -2.609 2.972 1.00 0.00 H new ATOM 0 HA ALA A 30 23.431 -2.761 2.274 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.654 -1.391 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.408 -0.707 3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.931 -1.615 4.653 1.00 0.00 H new ATOM 412 N HIS A 31 21.806 -4.375 4.642 1.00 0.00 N ATOM 413 CA HIS A 31 21.784 -5.532 5.585 1.00 0.00 C ATOM 414 C HIS A 31 21.221 -6.682 4.733 1.00 0.00 C ATOM 415 O HIS A 31 20.200 -7.274 5.027 1.00 0.00 O ATOM 416 CB HIS A 31 20.859 -5.185 6.779 1.00 0.00 C ATOM 417 CG HIS A 31 21.709 -4.630 7.924 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.835 -3.378 8.218 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.499 -5.283 8.855 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.623 -3.250 9.238 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.059 -4.407 9.666 1.00 0.00 N ATOM 0 H HIS A 31 20.932 -3.851 4.607 1.00 0.00 H new ATOM 0 HA HIS A 31 22.754 -5.789 6.010 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.112 -4.452 6.475 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.319 -6.073 7.107 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.636 -6.353 8.909 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.888 -2.302 9.682 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.688 -4.590 10.448 1.00 0.00 H new