USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot 41:sc= 0.0479 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -2.01 K(o=-2,f=-3.1!) USER MOD Set 2.1: A 1 ASN : amide:sc= 0.0848 K(o=0.085,f=-2.6!) USER MOD Set 2.2: A 4 THR OG1 : rot -170:sc= 0 USER MOD Single : A 1 ASN N :NH3+ 174:sc= 0.09 (180deg=0.0759) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.317 -7.522 -1.210 1.00 0.00 N ATOM 2 CA ASN A 1 -9.611 -6.763 -2.258 1.00 0.00 C ATOM 3 C ASN A 1 -8.216 -6.354 -1.761 1.00 0.00 C ATOM 4 O ASN A 1 -8.123 -5.445 -0.937 1.00 0.00 O ATOM 5 CB ASN A 1 -10.402 -5.498 -2.629 1.00 0.00 C ATOM 6 CG ASN A 1 -11.688 -5.807 -3.390 1.00 0.00 C ATOM 7 OD1 ASN A 1 -12.130 -6.951 -3.447 1.00 0.00 O ATOM 8 ND2 ASN A 1 -12.298 -4.771 -3.970 1.00 0.00 N ATOM 0 H1 ASN A 1 -11.294 -7.707 -1.514 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.828 -8.425 -1.047 1.00 0.00 H new ATOM 0 H3 ASN A 1 -10.327 -6.970 -0.329 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.516 -7.400 -3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.646 -4.948 -1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.773 -4.847 -3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -13.166 -4.914 -4.486 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.896 -3.836 -3.898 1.00 0.00 H new ATOM 17 N SER A 2 -7.134 -6.997 -2.241 1.00 0.00 N ATOM 18 CA SER A 2 -5.776 -6.698 -1.797 1.00 0.00 C ATOM 19 C SER A 2 -5.394 -5.230 -2.032 1.00 0.00 C ATOM 20 O SER A 2 -4.581 -4.690 -1.285 1.00 0.00 O ATOM 21 CB SER A 2 -4.800 -7.606 -2.556 1.00 0.00 C ATOM 22 OG SER A 2 -3.496 -7.451 -2.036 1.00 0.00 O ATOM 0 H SER A 2 -7.186 -7.734 -2.944 1.00 0.00 H new ATOM 0 HA SER A 2 -5.725 -6.878 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.114 -8.646 -2.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.810 -7.358 -3.617 1.00 0.00 H new ATOM 0 HG SER A 2 -2.878 -8.034 -2.524 1.00 0.00 H new ATOM 28 N THR A 3 -5.944 -4.586 -3.068 1.00 0.00 N ATOM 29 CA THR A 3 -5.540 -3.240 -3.439 1.00 0.00 C ATOM 30 C THR A 3 -6.288 -2.196 -2.619 1.00 0.00 C ATOM 31 O THR A 3 -5.701 -1.185 -2.235 1.00 0.00 O ATOM 32 CB THR A 3 -5.759 -3.057 -4.951 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.137 -1.857 -5.363 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.241 -2.987 -5.344 1.00 0.00 C ATOM 0 H THR A 3 -6.672 -4.984 -3.661 1.00 0.00 H new ATOM 0 HA THR A 3 -4.482 -3.098 -3.219 1.00 0.00 H new ATOM 0 HB THR A 3 -5.328 -3.930 -5.441 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.273 -1.764 -4.910 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.326 -2.858 -6.423 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.740 -3.910 -5.049 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.712 -2.143 -4.839 1.00 0.00 H new ATOM 42 N THR A 4 -7.559 -2.465 -2.304 1.00 0.00 N ATOM 43 CA THR A 4 -8.312 -1.650 -1.367 1.00 0.00 C ATOM 44 C THR A 4 -7.666 -1.771 0.012 1.00 0.00 C ATOM 45 O THR A 4 -7.672 -0.811 0.779 1.00 0.00 O ATOM 46 CB THR A 4 -9.774 -2.122 -1.336 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.253 -2.281 -2.657 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.662 -1.101 -0.618 1.00 0.00 C ATOM 0 H THR A 4 -8.084 -3.249 -2.692 1.00 0.00 H new ATOM 0 HA THR A 4 -8.301 -0.604 -1.674 1.00 0.00 H new ATOM 0 HB THR A 4 -9.810 -3.071 -0.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.222 -2.427 -2.638 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.692 -1.457 -0.609 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.313 -0.973 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.613 -0.145 -1.140 1.00 0.00 H new ATOM 56 N PHE A 5 -7.075 -2.937 0.302 1.00 0.00 N ATOM 57 CA PHE A 5 -6.334 -3.133 1.530 1.00 0.00 C ATOM 58 C PHE A 5 -5.090 -2.269 1.551 1.00 0.00 C ATOM 59 O PHE A 5 -4.950 -1.453 2.464 1.00 0.00 O ATOM 60 CB PHE A 5 -6.019 -4.625 1.743 1.00 0.00 C ATOM 61 CG PHE A 5 -5.011 -4.787 2.867 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.391 -4.371 4.157 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.639 -4.907 2.562 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.425 -4.058 5.122 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.672 -4.595 3.528 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.060 -4.177 4.813 1.00 0.00 C ATOM 0 H PHE A 5 -7.103 -3.755 -0.307 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.953 -2.816 2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.933 -5.168 1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.624 -5.057 0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.439 -4.292 4.406 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.333 -5.240 1.581 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.730 -3.725 6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.623 -4.676 3.284 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.313 -3.949 5.558 1.00 0.00 H new ATOM 76 N HIS A 6 -4.185 -2.435 0.587 1.00 0.00 N ATOM 77 CA HIS A 6 -2.858 -1.884 0.850 1.00 0.00 C ATOM 78 C HIS A 6 -2.790 -0.376 0.662 1.00 0.00 C ATOM 79 O HIS A 6 -1.843 0.247 1.117 1.00 0.00 O ATOM 80 CB HIS A 6 -1.739 -2.512 0.021 1.00 0.00 C ATOM 81 CG HIS A 6 -2.037 -2.672 -1.439 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.694 -3.824 -2.147 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.434 -1.710 -2.316 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.865 -3.495 -3.430 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.283 -2.227 -3.587 1.00 0.00 N ATOM 0 H HIS A 6 -4.324 -2.904 -0.308 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.695 -2.135 1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.843 -1.900 0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.507 -3.492 0.437 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.382 -4.719 -1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.799 -0.725 -2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.687 -4.173 -4.251 1.00 0.00 H new ATOM 94 N GLN A 7 -3.827 0.197 0.073 1.00 0.00 N ATOM 95 CA GLN A 7 -4.124 1.615 -0.036 1.00 0.00 C ATOM 96 C GLN A 7 -3.816 2.278 1.305 1.00 0.00 C ATOM 97 O GLN A 7 -3.311 3.379 1.339 1.00 0.00 O ATOM 98 CB GLN A 7 -5.631 1.818 -0.396 1.00 0.00 C ATOM 99 CG GLN A 7 -5.798 2.681 -1.629 1.00 0.00 C ATOM 100 CD GLN A 7 -7.117 3.451 -1.635 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.124 4.665 -1.820 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.240 2.757 -1.430 1.00 0.00 N ATOM 0 H GLN A 7 -4.545 -0.368 -0.380 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.517 2.063 -0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.099 0.848 -0.564 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.148 2.280 0.445 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.970 3.387 -1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.745 2.052 -2.518 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.196 1.749 -1.280 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.141 3.235 -1.424 1.00 0.00 H new ATOM 111 N ALA A 8 -4.136 1.603 2.406 1.00 0.00 N ATOM 112 CA ALA A 8 -4.209 2.073 3.766 1.00 0.00 C ATOM 113 C ALA A 8 -3.012 1.735 4.613 1.00 0.00 C ATOM 114 O ALA A 8 -3.223 1.487 5.801 1.00 0.00 O ATOM 115 CB ALA A 8 -5.409 1.362 4.380 1.00 0.00 C ATOM 0 H ALA A 8 -4.373 0.613 2.350 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.272 3.161 3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.524 1.673 5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.309 1.619 3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.253 0.284 4.340 1.00 0.00 H new ATOM 121 N LEU A 9 -1.793 1.653 4.070 1.00 0.00 N ATOM 122 CA LEU A 9 -0.810 0.939 4.882 1.00 0.00 C ATOM 123 C LEU A 9 -0.554 1.720 6.159 1.00 0.00 C ATOM 124 O LEU A 9 -0.559 1.185 7.265 1.00 0.00 O ATOM 125 CB LEU A 9 0.483 0.679 4.105 1.00 0.00 C ATOM 126 CG LEU A 9 0.583 -0.723 3.460 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.381 -1.720 4.298 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.727 -1.464 3.264 1.00 0.00 C ATOM 0 H LEU A 9 -1.486 2.027 3.172 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.210 -0.040 5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.577 1.431 3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.329 0.814 4.779 1.00 0.00 H new ATOM 0 HG LEU A 9 1.044 -0.457 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.411 -2.682 3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.397 -1.349 4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.905 -1.841 5.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.532 -2.433 2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.210 -1.611 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.382 -0.881 2.616 1.00 0.00 H new ATOM 140 N LEU A 10 -0.445 3.013 5.924 1.00 0.00 N ATOM 141 CA LEU A 10 -0.491 4.113 6.875 1.00 0.00 C ATOM 142 C LEU A 10 -1.238 5.325 6.313 1.00 0.00 C ATOM 143 O LEU A 10 -1.284 6.362 6.973 1.00 0.00 O ATOM 144 CB LEU A 10 0.944 4.541 7.214 1.00 0.00 C ATOM 145 CG LEU A 10 1.835 3.392 7.697 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.280 3.889 7.804 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.403 2.894 9.084 1.00 0.00 C ATOM 0 H LEU A 10 -0.309 3.355 4.973 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.021 3.765 7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.396 4.993 6.331 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.911 5.311 7.985 1.00 0.00 H new ATOM 0 HG LEU A 10 1.747 2.575 6.981 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.920 3.076 8.147 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.621 4.231 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.329 4.714 8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.055 2.079 9.397 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.473 3.711 9.802 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.374 2.538 9.038 1.00 0.00 H new ATOM 159 N ASP A 11 -1.798 5.208 5.102 1.00 0.00 N ATOM 160 CA ASP A 11 -2.239 6.364 4.300 1.00 0.00 C ATOM 161 C ASP A 11 -2.646 5.923 2.890 1.00 0.00 C ATOM 162 O ASP A 11 -1.859 5.194 2.304 1.00 0.00 O ATOM 163 CB ASP A 11 -1.092 7.358 4.113 1.00 0.00 C ATOM 164 CG ASP A 11 -1.521 8.616 3.363 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.432 8.643 2.136 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.984 9.643 4.129 1.00 0.00 O ATOM 0 H ASP A 11 -1.960 4.309 4.647 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.076 6.815 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.697 7.639 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.282 6.874 3.568 1.00 0.00 H new ATOM 172 N PRO A 12 -3.760 6.414 2.304 1.00 0.00 N ATOM 173 CA PRO A 12 -4.242 6.123 0.945 1.00 0.00 C ATOM 174 C PRO A 12 -3.204 5.855 -0.122 1.00 0.00 C ATOM 175 O PRO A 12 -3.498 4.983 -0.936 1.00 0.00 O ATOM 176 CB PRO A 12 -5.124 7.317 0.591 1.00 0.00 C ATOM 177 CG PRO A 12 -5.783 7.633 1.925 1.00 0.00 C ATOM 178 CD PRO A 12 -4.687 7.337 2.947 1.00 0.00 C ATOM 0 HA PRO A 12 -4.762 5.165 0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.541 8.158 0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.857 7.069 -0.177 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.108 8.672 1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.665 7.015 2.093 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.178 8.253 3.246 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.108 6.897 3.851 1.00 0.00 H new ATOM 186 N ARG A 13 -2.029 6.496 -0.186 1.00 0.00 N ATOM 187 CA ARG A 13 -1.062 5.800 -1.029 1.00 0.00 C ATOM 188 C ARG A 13 0.385 5.968 -0.569 1.00 0.00 C ATOM 189 O ARG A 13 1.300 6.145 -1.372 1.00 0.00 O ATOM 190 CB ARG A 13 -1.238 6.182 -2.519 1.00 0.00 C ATOM 191 CG ARG A 13 -2.585 6.772 -2.981 1.00 0.00 C ATOM 192 CD ARG A 13 -2.445 7.421 -4.363 1.00 0.00 C ATOM 193 NE ARG A 13 -2.009 6.449 -5.367 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.586 6.793 -6.592 1.00 0.00 C ATOM 195 NH1 ARG A 13 -1.723 8.049 -7.045 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.006 5.870 -7.361 1.00 0.00 N ATOM 0 H ARG A 13 -1.752 7.368 0.265 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.280 4.737 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.459 6.902 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.048 5.288 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.339 5.986 -3.017 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.931 7.512 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.400 7.852 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.727 8.240 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.028 5.459 -5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.155 8.760 -6.455 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.395 8.293 -7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.889 4.918 -7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.679 6.117 -8.295 1.00 0.00 H new ATOM 210 N VAL A 14 0.594 5.733 0.728 1.00 0.00 N ATOM 211 CA VAL A 14 1.905 5.307 1.218 1.00 0.00 C ATOM 212 C VAL A 14 2.202 3.907 0.666 1.00 0.00 C ATOM 213 O VAL A 14 3.355 3.528 0.507 1.00 0.00 O ATOM 214 CB VAL A 14 1.931 5.319 2.733 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.932 4.352 3.328 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.327 4.917 3.213 1.00 0.00 C ATOM 0 H VAL A 14 -0.120 5.829 1.451 1.00 0.00 H new ATOM 0 HA VAL A 14 2.676 5.997 0.875 1.00 0.00 H new ATOM 0 HB VAL A 14 1.671 6.327 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.987 4.396 4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.073 4.622 3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.161 3.340 2.993 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.353 4.924 4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.562 3.916 2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.062 5.624 2.828 1.00 0.00 H new ATOM 226 N ARG A 15 1.133 3.167 0.376 1.00 0.00 N ATOM 227 CA ARG A 15 1.062 1.834 -0.212 1.00 0.00 C ATOM 228 C ARG A 15 2.197 1.589 -1.233 1.00 0.00 C ATOM 229 O ARG A 15 2.836 0.542 -1.171 1.00 0.00 O ATOM 230 CB ARG A 15 -0.334 1.649 -0.850 1.00 0.00 C ATOM 231 CG ARG A 15 -0.631 2.556 -2.024 1.00 0.00 C ATOM 232 CD ARG A 15 -0.348 1.868 -3.355 1.00 0.00 C ATOM 233 NE ARG A 15 -1.561 1.225 -3.878 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.687 0.721 -5.116 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.633 0.662 -5.942 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.881 0.273 -5.531 1.00 0.00 N ATOM 0 H ARG A 15 0.198 3.526 0.568 1.00 0.00 H new ATOM 0 HA ARG A 15 1.203 1.090 0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.432 0.614 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.091 1.814 -0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.676 2.866 -1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.028 3.461 -1.947 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.022 2.598 -4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.437 1.123 -3.225 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.366 1.156 -3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.277 1.002 -5.632 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.741 0.277 -6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.687 0.316 -4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.983 -0.111 -6.470 1.00 0.00 H new ATOM 250 N GLY A 16 2.478 2.527 -2.153 1.00 0.00 N ATOM 251 CA GLY A 16 3.526 2.393 -3.169 1.00 0.00 C ATOM 252 C GLY A 16 4.936 2.235 -2.567 1.00 0.00 C ATOM 253 O GLY A 16 5.751 1.492 -3.108 1.00 0.00 O ATOM 0 H GLY A 16 1.974 3.412 -2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.307 1.529 -3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.510 3.270 -3.816 1.00 0.00 H new ATOM 257 N LEU A 17 5.206 2.891 -1.431 1.00 0.00 N ATOM 258 CA LEU A 17 6.381 2.749 -0.580 1.00 0.00 C ATOM 259 C LEU A 17 6.338 1.485 0.259 1.00 0.00 C ATOM 260 O LEU A 17 7.032 1.438 1.276 1.00 0.00 O ATOM 261 CB LEU A 17 6.465 3.959 0.375 1.00 0.00 C ATOM 262 CG LEU A 17 7.683 4.859 0.200 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.585 5.882 1.330 1.00 0.00 C ATOM 264 CD2 LEU A 17 9.008 4.094 0.325 1.00 0.00 C ATOM 0 H LEU A 17 4.557 3.585 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 17 7.251 2.695 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.568 4.564 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.454 3.590 1.401 1.00 0.00 H new ATOM 0 HG LEU A 17 7.683 5.304 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.429 6.569 1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.655 6.442 1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.601 5.366 2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.841 4.785 0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.071 3.635 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.054 3.318 -0.440 1.00 0.00 H new ATOM 276 N TYR A 18 5.553 0.468 -0.122 1.00 0.00 N ATOM 277 CA TYR A 18 5.253 -0.537 0.883 1.00 0.00 C ATOM 278 C TYR A 18 5.109 -1.927 0.298 1.00 0.00 C ATOM 279 O TYR A 18 4.513 -2.801 0.925 1.00 0.00 O ATOM 280 CB TYR A 18 3.968 -0.066 1.586 1.00 0.00 C ATOM 281 CG TYR A 18 4.112 0.052 3.082 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.029 -0.746 3.788 1.00 0.00 C ATOM 283 CD2 TYR A 18 3.695 1.270 3.633 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.626 -0.256 4.958 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.280 1.762 4.805 1.00 0.00 C ATOM 286 CZ TYR A 18 5.255 1.001 5.471 1.00 0.00 C ATOM 287 OH TYR A 18 5.856 1.484 6.596 1.00 0.00 O ATOM 0 H TYR A 18 5.145 0.329 -1.047 1.00 0.00 H new ATOM 0 HA TYR A 18 6.077 -0.629 1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.674 0.902 1.179 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.162 -0.765 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.273 -1.735 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.913 1.836 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.374 -0.846 5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.983 2.724 5.196 1.00 0.00 H new ATOM 0 HH TYR A 18 5.484 2.364 6.813 1.00 0.00 H new ATOM 297 N PHE A 19 5.742 -2.145 -0.856 1.00 0.00 N ATOM 298 CA PHE A 19 5.887 -3.461 -1.424 1.00 0.00 C ATOM 299 C PHE A 19 7.344 -3.706 -1.831 1.00 0.00 C ATOM 300 O PHE A 19 7.657 -3.758 -3.018 1.00 0.00 O ATOM 301 CB PHE A 19 4.909 -3.587 -2.600 1.00 0.00 C ATOM 302 CG PHE A 19 3.609 -2.809 -2.464 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.626 -3.209 -1.538 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.349 -1.703 -3.298 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.352 -2.640 -1.589 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.050 -1.196 -3.411 1.00 0.00 C ATOM 307 CZ PHE A 19 1.050 -1.652 -2.541 1.00 0.00 C ATOM 0 H PHE A 19 6.165 -1.404 -1.414 1.00 0.00 H new ATOM 0 HA PHE A 19 5.643 -4.231 -0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.416 -3.256 -3.507 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.667 -4.641 -2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.857 -3.954 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.155 -1.245 -3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.593 -2.962 -0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.819 -0.457 -4.164 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.051 -1.245 -2.602 1.00 0.00 H new ATOM 317 N PRO A 20 8.236 -3.895 -0.840 1.00 0.00 N ATOM 318 CA PRO A 20 9.601 -4.369 -1.041 1.00 0.00 C ATOM 319 C PRO A 20 9.653 -5.576 -1.984 1.00 0.00 C ATOM 320 O PRO A 20 8.968 -6.572 -1.749 1.00 0.00 O ATOM 321 CB PRO A 20 10.120 -4.729 0.354 1.00 0.00 C ATOM 322 CG PRO A 20 9.338 -3.798 1.275 1.00 0.00 C ATOM 323 CD PRO A 20 7.994 -3.624 0.572 1.00 0.00 C ATOM 0 HA PRO A 20 10.217 -3.605 -1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.937 -5.777 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.195 -4.566 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.216 -4.230 2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.848 -2.843 1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.250 -4.310 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.608 -2.615 0.714 1.00 0.00 H new ATOM 331 N ALA A 21 10.463 -5.490 -3.047 1.00 0.00 N ATOM 332 CA ALA A 21 10.621 -6.554 -4.030 1.00 0.00 C ATOM 333 C ALA A 21 11.696 -7.523 -3.539 1.00 0.00 C ATOM 334 O ALA A 21 12.737 -7.693 -4.172 1.00 0.00 O ATOM 335 CB ALA A 21 10.999 -5.934 -5.375 1.00 0.00 C ATOM 0 H ALA A 21 11.031 -4.667 -3.245 1.00 0.00 H new ATOM 0 HA ALA A 21 9.691 -7.108 -4.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.120 -6.722 -6.118 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.212 -5.251 -5.695 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.935 -5.386 -5.273 1.00 0.00 H new ATOM 341 N GLY A 22 11.435 -8.134 -2.378 1.00 0.00 N ATOM 342 CA GLY A 22 12.432 -8.911 -1.641 1.00 0.00 C ATOM 343 C GLY A 22 13.637 -8.021 -1.331 1.00 0.00 C ATOM 344 O GLY A 22 14.780 -8.422 -1.544 1.00 0.00 O ATOM 0 H GLY A 22 10.522 -8.102 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.001 -9.294 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.744 -9.774 -2.229 1.00 0.00 H new ATOM 348 N GLY A 23 13.356 -6.802 -0.857 1.00 0.00 N ATOM 349 CA GLY A 23 14.330 -5.740 -0.673 1.00 0.00 C ATOM 350 C GLY A 23 13.658 -4.388 -0.902 1.00 0.00 C ATOM 351 O GLY A 23 13.920 -3.477 -0.087 1.00 0.00 O ATOM 352 OXT GLY A 23 12.885 -4.289 -1.881 1.00 0.00 O ATOM 0 H GLY A 23 12.412 -6.527 -0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.747 -5.785 0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.160 -5.868 -1.368 1.00 0.00 H new TER 356 GLY A 23