USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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 Single : A 1 ASN : amide:sc= 0.0706 K(o=0.071,f=-3.1!) USER MOD Single : A 1 ASN N :NH3+ 169:sc= 0.098 (180deg=0.0743) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -2.21 X(o=-2.2,f=-2.1) 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 -9.945 -7.608 -1.595 1.00 0.00 N ATOM 2 CA ASN A 1 -9.122 -6.789 -2.504 1.00 0.00 C ATOM 3 C ASN A 1 -7.797 -6.410 -1.829 1.00 0.00 C ATOM 4 O ASN A 1 -7.819 -5.617 -0.887 1.00 0.00 O ATOM 5 CB ASN A 1 -9.868 -5.495 -2.886 1.00 0.00 C ATOM 6 CG ASN A 1 -10.970 -5.745 -3.908 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.609 -6.795 -3.896 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.195 -4.771 -4.792 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.905 -7.701 -1.984 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.519 -8.551 -1.496 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.993 -7.150 -0.662 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.924 -7.377 -3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.300 -5.049 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.157 -4.774 -3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -11.924 -4.881 -5.497 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.638 -3.917 -4.762 1.00 0.00 H new ATOM 17 N SER A 2 -6.646 -6.913 -2.317 1.00 0.00 N ATOM 18 CA SER A 2 -5.329 -6.435 -1.906 1.00 0.00 C ATOM 19 C SER A 2 -5.193 -4.908 -2.047 1.00 0.00 C ATOM 20 O SER A 2 -4.382 -4.299 -1.353 1.00 0.00 O ATOM 21 CB SER A 2 -4.273 -7.128 -2.775 1.00 0.00 C ATOM 22 OG SER A 2 -4.550 -6.905 -4.144 1.00 0.00 O ATOM 0 H SER A 2 -6.613 -7.663 -3.008 1.00 0.00 H new ATOM 0 HA SER A 2 -5.189 -6.673 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.282 -6.747 -2.530 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.264 -8.198 -2.567 1.00 0.00 H new ATOM 0 HG SER A 2 -3.870 -7.349 -4.692 1.00 0.00 H new ATOM 28 N THR A 3 -5.978 -4.288 -2.933 1.00 0.00 N ATOM 29 CA THR A 3 -5.934 -2.873 -3.212 1.00 0.00 C ATOM 30 C THR A 3 -6.657 -2.060 -2.149 1.00 0.00 C ATOM 31 O THR A 3 -6.099 -1.073 -1.676 1.00 0.00 O ATOM 32 CB THR A 3 -6.547 -2.681 -4.607 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.735 -3.342 -5.555 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.638 -1.206 -4.982 1.00 0.00 C ATOM 0 H THR A 3 -6.678 -4.783 -3.486 1.00 0.00 H new ATOM 0 HA THR A 3 -4.907 -2.509 -3.194 1.00 0.00 H new ATOM 0 HB THR A 3 -7.556 -3.094 -4.597 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.118 -3.228 -6.450 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.077 -1.109 -5.975 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.263 -0.684 -4.257 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.640 -0.768 -4.982 1.00 0.00 H new ATOM 42 N THR A 4 -7.867 -2.472 -1.755 1.00 0.00 N ATOM 43 CA THR A 4 -8.569 -1.845 -0.643 1.00 0.00 C ATOM 44 C THR A 4 -7.716 -1.980 0.618 1.00 0.00 C ATOM 45 O THR A 4 -7.718 -1.093 1.469 1.00 0.00 O ATOM 46 CB THR A 4 -9.940 -2.513 -0.463 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.648 -2.444 -1.684 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.759 -1.805 0.621 1.00 0.00 C ATOM 0 H THR A 4 -8.377 -3.239 -2.194 1.00 0.00 H new ATOM 0 HA THR A 4 -8.732 -0.786 -0.842 1.00 0.00 H new ATOM 0 HB THR A 4 -9.784 -3.549 -0.163 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.524 -2.870 -1.579 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.725 -2.298 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.223 -1.849 1.569 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.913 -0.763 0.339 1.00 0.00 H new ATOM 56 N PHE A 5 -6.957 -3.078 0.706 1.00 0.00 N ATOM 57 CA PHE A 5 -6.046 -3.319 1.801 1.00 0.00 C ATOM 58 C PHE A 5 -4.883 -2.338 1.797 1.00 0.00 C ATOM 59 O PHE A 5 -4.629 -1.710 2.824 1.00 0.00 O ATOM 60 CB PHE A 5 -5.591 -4.784 1.750 1.00 0.00 C ATOM 61 CG PHE A 5 -4.399 -5.006 2.653 1.00 0.00 C ATOM 62 CD1 PHE A 5 -4.558 -4.743 4.027 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.112 -4.964 2.085 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.460 -4.341 4.803 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.012 -4.575 2.862 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.185 -4.246 4.216 1.00 0.00 C ATOM 0 H PHE A 5 -6.967 -3.822 0.008 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.559 -3.149 2.748 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.410 -5.435 2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.333 -5.054 0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.530 -4.851 4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.972 -5.232 1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.593 -4.105 5.848 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.029 -4.528 2.418 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.341 -3.921 4.806 1.00 0.00 H new ATOM 76 N HIS A 6 -4.166 -2.210 0.683 1.00 0.00 N ATOM 77 CA HIS A 6 -2.875 -1.519 0.782 1.00 0.00 C ATOM 78 C HIS A 6 -3.028 -0.003 0.946 1.00 0.00 C ATOM 79 O HIS A 6 -2.148 0.673 1.470 1.00 0.00 O ATOM 80 CB HIS A 6 -1.964 -1.854 -0.402 1.00 0.00 C ATOM 81 CG HIS A 6 -2.492 -1.491 -1.764 1.00 0.00 C ATOM 82 ND1 HIS A 6 -2.338 -2.343 -2.860 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.929 -0.280 -2.213 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.707 -1.613 -3.918 1.00 0.00 C ATOM 85 NE2 HIS A 6 -3.124 -0.385 -3.574 1.00 0.00 N ATOM 0 H HIS A 6 -4.429 -2.549 -0.243 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.399 -1.890 1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -1.011 -1.346 -0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.760 -2.925 -0.387 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.093 0.602 -1.611 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.673 -1.972 -4.936 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.508 0.328 -4.195 1.00 0.00 H new ATOM 94 N GLN A 7 -4.213 0.480 0.608 1.00 0.00 N ATOM 95 CA GLN A 7 -4.811 1.779 0.781 1.00 0.00 C ATOM 96 C GLN A 7 -4.711 2.252 2.256 1.00 0.00 C ATOM 97 O GLN A 7 -5.181 3.335 2.592 1.00 0.00 O ATOM 98 CB GLN A 7 -6.321 1.662 0.380 1.00 0.00 C ATOM 99 CG GLN A 7 -6.695 2.856 -0.432 1.00 0.00 C ATOM 100 CD GLN A 7 -8.187 2.933 -0.743 1.00 0.00 C ATOM 101 OE1 GLN A 7 -8.882 3.816 -0.249 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.678 2.009 -1.569 1.00 0.00 N ATOM 0 H GLN A 7 -4.872 -0.136 0.132 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.287 2.506 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.491 0.749 -0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.945 1.601 1.272 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.396 3.758 0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.137 2.839 -1.368 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.063 1.293 -1.957 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.668 2.018 -1.813 1.00 0.00 H new ATOM 111 N ALA A 8 -4.334 1.366 3.184 1.00 0.00 N ATOM 112 CA ALA A 8 -4.277 1.610 4.611 1.00 0.00 C ATOM 113 C ALA A 8 -2.949 1.561 5.304 1.00 0.00 C ATOM 114 O ALA A 8 -2.967 1.399 6.524 1.00 0.00 O ATOM 115 CB ALA A 8 -5.176 0.543 5.228 1.00 0.00 C ATOM 0 H ALA A 8 -4.049 0.418 2.939 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.574 2.650 4.747 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.187 0.659 6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.189 0.652 4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.795 -0.446 4.973 1.00 0.00 H new ATOM 121 N LEU A 9 -1.817 1.614 4.612 1.00 0.00 N ATOM 122 CA LEU A 9 -0.621 1.175 5.295 1.00 0.00 C ATOM 123 C LEU A 9 -0.305 2.149 6.415 1.00 0.00 C ATOM 124 O LEU A 9 -0.210 1.793 7.587 1.00 0.00 O ATOM 125 CB LEU A 9 0.489 1.007 4.253 1.00 0.00 C ATOM 126 CG LEU A 9 0.796 -0.447 3.835 1.00 0.00 C ATOM 127 CD1 LEU A 9 -0.315 -1.467 4.017 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.054 -0.453 2.337 1.00 0.00 C ATOM 0 H LEU A 9 -1.707 1.933 3.649 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.744 0.205 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.215 1.572 3.362 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.402 1.454 4.646 1.00 0.00 H new ATOM 0 HG LEU A 9 1.624 -0.737 4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.032 -2.446 3.685 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.593 -1.518 5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.182 -1.170 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.275 -1.469 2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.170 -0.087 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.902 0.193 2.111 1.00 0.00 H new ATOM 140 N LEU A 10 -0.269 3.387 5.974 1.00 0.00 N ATOM 141 CA LEU A 10 -0.297 4.633 6.730 1.00 0.00 C ATOM 142 C LEU A 10 -1.191 5.679 6.058 1.00 0.00 C ATOM 143 O LEU A 10 -1.261 6.815 6.526 1.00 0.00 O ATOM 144 CB LEU A 10 1.103 5.190 6.841 1.00 0.00 C ATOM 145 CG LEU A 10 1.983 4.193 7.588 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.353 4.814 7.596 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.580 3.957 9.056 1.00 0.00 C ATOM 0 H LEU A 10 -0.214 3.571 4.972 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.702 4.413 7.718 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.511 5.381 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.087 6.144 7.367 1.00 0.00 H new ATOM 0 HG LEU A 10 1.906 3.226 7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.048 4.156 8.117 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.692 4.961 6.570 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.313 5.777 8.106 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.260 3.235 9.508 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.633 4.898 9.604 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.561 3.571 9.096 1.00 0.00 H new ATOM 159 N ASP A 11 -1.853 5.299 4.961 1.00 0.00 N ATOM 160 CA ASP A 11 -2.444 6.239 3.990 1.00 0.00 C ATOM 161 C ASP A 11 -2.996 5.483 2.766 1.00 0.00 C ATOM 162 O ASP A 11 -2.547 4.373 2.491 1.00 0.00 O ATOM 163 CB ASP A 11 -1.366 7.211 3.499 1.00 0.00 C ATOM 164 CG ASP A 11 -1.889 8.366 2.657 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.841 8.289 1.430 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.368 9.438 3.348 1.00 0.00 O ATOM 0 H ASP A 11 -1.998 4.320 4.715 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.254 6.775 4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.841 7.618 4.364 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.633 6.655 2.914 1.00 0.00 H new ATOM 172 N PRO A 12 -3.913 6.085 1.987 1.00 0.00 N ATOM 173 CA PRO A 12 -4.359 5.569 0.695 1.00 0.00 C ATOM 174 C PRO A 12 -3.324 5.290 -0.351 1.00 0.00 C ATOM 175 O PRO A 12 -3.569 4.353 -1.114 1.00 0.00 O ATOM 176 CB PRO A 12 -5.401 6.576 0.209 1.00 0.00 C ATOM 177 CG PRO A 12 -6.050 7.029 1.507 1.00 0.00 C ATOM 178 CD PRO A 12 -4.877 7.064 2.480 1.00 0.00 C ATOM 0 HA PRO A 12 -4.743 4.562 0.856 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.943 7.407 -0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.123 6.119 -0.468 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.519 8.008 1.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.826 6.337 1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.435 8.059 2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.201 6.817 3.491 1.00 0.00 H new ATOM 186 N ARG A 13 -2.214 6.021 -0.474 1.00 0.00 N ATOM 187 CA ARG A 13 -1.232 5.380 -1.327 1.00 0.00 C ATOM 188 C ARG A 13 0.192 5.811 -0.998 1.00 0.00 C ATOM 189 O ARG A 13 1.025 6.112 -1.851 1.00 0.00 O ATOM 190 CB ARG A 13 -1.618 5.523 -2.808 1.00 0.00 C ATOM 191 CG ARG A 13 -2.711 6.531 -3.152 1.00 0.00 C ATOM 192 CD ARG A 13 -2.237 7.986 -3.030 1.00 0.00 C ATOM 193 NE ARG A 13 -1.039 8.237 -3.833 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.053 8.561 -5.135 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.183 8.533 -5.854 1.00 0.00 N ATOM 196 NH2 ARG A 13 0.089 8.929 -5.716 1.00 0.00 N ATOM 0 H ARG A 13 -1.993 6.926 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.240 4.310 -1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.722 5.794 -3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.935 4.545 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.058 6.351 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.564 6.375 -2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.035 8.656 -3.349 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.028 8.214 -1.985 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.133 8.160 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.061 8.260 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.165 8.784 -6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.951 8.960 -5.172 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.101 9.179 -6.705 1.00 0.00 H new ATOM 210 N VAL A 14 0.452 5.631 0.296 1.00 0.00 N ATOM 211 CA VAL A 14 1.757 5.328 0.863 1.00 0.00 C ATOM 212 C VAL A 14 2.216 3.969 0.318 1.00 0.00 C ATOM 213 O VAL A 14 3.409 3.715 0.190 1.00 0.00 O ATOM 214 CB VAL A 14 1.644 5.316 2.377 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.593 4.318 2.841 1.00 0.00 C ATOM 216 CG2 VAL A 14 2.987 4.934 3.007 1.00 0.00 C ATOM 0 H VAL A 14 -0.277 5.696 1.006 1.00 0.00 H new ATOM 0 HA VAL A 14 2.495 6.080 0.586 1.00 0.00 H new ATOM 0 HB VAL A 14 1.353 6.318 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.534 4.331 3.929 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.376 4.589 2.422 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.867 3.318 2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.891 4.929 4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.281 3.942 2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.746 5.659 2.713 1.00 0.00 H new ATOM 226 N ARG A 15 1.233 3.120 0.001 1.00 0.00 N ATOM 227 CA ARG A 15 1.327 1.763 -0.536 1.00 0.00 C ATOM 228 C ARG A 15 2.429 1.629 -1.605 1.00 0.00 C ATOM 229 O ARG A 15 3.153 0.637 -1.586 1.00 0.00 O ATOM 230 CB ARG A 15 -0.046 1.338 -1.088 1.00 0.00 C ATOM 231 CG ARG A 15 -0.568 2.177 -2.244 1.00 0.00 C ATOM 232 CD ARG A 15 -0.378 1.517 -3.615 1.00 0.00 C ATOM 233 NE ARG A 15 -1.441 1.955 -4.523 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.444 1.795 -5.857 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.403 1.225 -6.482 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.504 2.202 -6.567 1.00 0.00 N ATOM 0 H ARG A 15 0.259 3.395 0.127 1.00 0.00 H new ATOM 0 HA ARG A 15 1.613 1.094 0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.017 0.300 -1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.773 1.374 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.629 2.375 -2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.060 3.141 -2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.597 1.782 -4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.397 0.432 -3.513 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.247 2.421 -4.107 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.403 0.907 -5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.418 1.109 -7.495 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.301 2.630 -6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.515 2.084 -7.580 1.00 0.00 H new ATOM 250 N GLY A 16 2.604 2.607 -2.507 1.00 0.00 N ATOM 251 CA GLY A 16 3.638 2.573 -3.544 1.00 0.00 C ATOM 252 C GLY A 16 5.064 2.428 -2.977 1.00 0.00 C ATOM 253 O GLY A 16 5.923 1.831 -3.623 1.00 0.00 O ATOM 0 H GLY A 16 2.027 3.447 -2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.437 1.742 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.580 3.487 -4.135 1.00 0.00 H new ATOM 257 N LEU A 17 5.307 2.955 -1.771 1.00 0.00 N ATOM 258 CA LEU A 17 6.545 2.896 -1.006 1.00 0.00 C ATOM 259 C LEU A 17 6.627 1.665 -0.125 1.00 0.00 C ATOM 260 O LEU A 17 7.449 1.670 0.792 1.00 0.00 O ATOM 261 CB LEU A 17 6.626 4.134 -0.085 1.00 0.00 C ATOM 262 CG LEU A 17 7.733 5.128 -0.393 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.543 6.266 0.607 1.00 0.00 C ATOM 264 CD2 LEU A 17 9.120 4.497 -0.212 1.00 0.00 C ATOM 0 H LEU A 17 4.583 3.472 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 17 7.364 2.863 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.672 4.659 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.751 3.790 0.942 1.00 0.00 H new ATOM 0 HG LEU A 17 7.679 5.467 -1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.309 7.024 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.557 6.711 0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.627 5.877 1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.888 5.236 -0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.235 4.161 0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.223 3.646 -0.885 1.00 0.00 H new ATOM 276 N TYR A 18 5.824 0.620 -0.366 1.00 0.00 N ATOM 277 CA TYR A 18 5.563 -0.224 0.793 1.00 0.00 C ATOM 278 C TYR A 18 5.412 -1.695 0.475 1.00 0.00 C ATOM 279 O TYR A 18 4.880 -2.452 1.287 1.00 0.00 O ATOM 280 CB TYR A 18 4.294 0.352 1.430 1.00 0.00 C ATOM 281 CG TYR A 18 4.545 0.799 2.839 1.00 0.00 C ATOM 282 CD1 TYR A 18 4.613 -0.106 3.906 1.00 0.00 C ATOM 283 CD2 TYR A 18 5.070 2.093 2.979 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.172 0.315 5.123 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.623 2.517 4.188 1.00 0.00 C ATOM 286 CZ TYR A 18 5.668 1.625 5.275 1.00 0.00 C ATOM 287 OH TYR A 18 6.198 2.026 6.466 1.00 0.00 O ATOM 0 H TYR A 18 5.388 0.361 -1.251 1.00 0.00 H new ATOM 0 HA TYR A 18 6.419 -0.204 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.937 1.194 0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.506 -0.401 1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.241 -1.114 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.046 2.771 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.222 -0.374 5.953 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.012 3.519 4.288 1.00 0.00 H new ATOM 0 HH TYR A 18 6.493 2.958 6.396 1.00 0.00 H new ATOM 297 N PHE A 19 5.968 -2.106 -0.658 1.00 0.00 N ATOM 298 CA PHE A 19 6.117 -3.502 -0.974 1.00 0.00 C ATOM 299 C PHE A 19 7.524 -3.764 -1.530 1.00 0.00 C ATOM 300 O PHE A 19 7.676 -4.015 -2.725 1.00 0.00 O ATOM 301 CB PHE A 19 4.992 -3.889 -1.945 1.00 0.00 C ATOM 302 CG PHE A 19 3.688 -3.105 -1.833 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.733 -3.400 -0.834 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.367 -2.157 -2.824 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.422 -2.914 -0.958 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.048 -1.714 -2.978 1.00 0.00 C ATOM 307 CZ PHE A 19 1.070 -2.131 -2.068 1.00 0.00 C ATOM 0 H PHE A 19 6.324 -1.475 -1.375 1.00 0.00 H new ATOM 0 HA PHE A 19 6.025 -4.129 -0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.368 -3.779 -2.962 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.767 -4.946 -1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.011 -3.997 0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.142 -1.770 -3.468 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.686 -3.142 -0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.787 -1.055 -3.793 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.039 -1.849 -2.221 1.00 0.00 H new ATOM 317 N PRO A 20 8.561 -3.722 -0.669 1.00 0.00 N ATOM 318 CA PRO A 20 9.938 -4.038 -1.039 1.00 0.00 C ATOM 319 C PRO A 20 10.046 -5.390 -1.752 1.00 0.00 C ATOM 320 O PRO A 20 9.789 -6.434 -1.153 1.00 0.00 O ATOM 321 CB PRO A 20 10.732 -4.030 0.273 1.00 0.00 C ATOM 322 CG PRO A 20 9.953 -3.060 1.153 1.00 0.00 C ATOM 323 CD PRO A 20 8.504 -3.258 0.715 1.00 0.00 C ATOM 0 HA PRO A 20 10.329 -3.309 -1.749 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.783 -5.024 0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.758 -3.697 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.086 -3.285 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.280 -2.031 1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.001 -3.987 1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.943 -2.327 0.791 1.00 0.00 H new ATOM 331 N ALA A 21 10.434 -5.370 -3.033 1.00 0.00 N ATOM 332 CA ALA A 21 10.581 -6.562 -3.860 1.00 0.00 C ATOM 333 C ALA A 21 11.970 -7.167 -3.646 1.00 0.00 C ATOM 334 O ALA A 21 12.768 -7.283 -4.575 1.00 0.00 O ATOM 335 CB ALA A 21 10.367 -6.171 -5.322 1.00 0.00 C ATOM 0 H ALA A 21 10.657 -4.506 -3.528 1.00 0.00 H new ATOM 0 HA ALA A 21 9.842 -7.314 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.474 -7.053 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.367 -5.756 -5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.108 -5.425 -5.611 1.00 0.00 H new ATOM 341 N GLY A 22 12.245 -7.546 -2.398 1.00 0.00 N ATOM 342 CA GLY A 22 13.514 -8.105 -1.975 1.00 0.00 C ATOM 343 C GLY A 22 13.572 -8.166 -0.453 1.00 0.00 C ATOM 344 O GLY A 22 14.392 -7.488 0.165 1.00 0.00 O ATOM 0 H GLY A 22 11.569 -7.468 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.639 -9.104 -2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.334 -7.496 -2.355 1.00 0.00 H new ATOM 348 N GLY A 23 12.695 -8.977 0.147 1.00 0.00 N ATOM 349 CA GLY A 23 12.608 -9.152 1.586 1.00 0.00 C ATOM 350 C GLY A 23 11.554 -10.206 1.922 1.00 0.00 C ATOM 351 O GLY A 23 11.566 -10.666 3.085 1.00 0.00 O ATOM 352 OXT GLY A 23 10.757 -10.535 1.015 1.00 0.00 O ATOM 0 H GLY A 23 12.017 -9.537 -0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.577 -9.455 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.351 -8.205 2.061 1.00 0.00 H new TER 356 GLY A 23