USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 126 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 ARG N :NH3+ -176:sc=-0.00721 (180deg=-0.031) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 6 SER OG : rot 180:sc= 0.335 USER MOD Single : A 14 MET CE :methyl 177:sc= 0 (180deg=-0.018) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.854 7.620 -12.804 1.00 0.00 N ATOM 2 CA ARG A 1 2.780 8.113 -11.766 1.00 0.00 C ATOM 3 C ARG A 1 2.193 7.988 -10.357 1.00 0.00 C ATOM 4 O ARG A 1 2.910 7.645 -9.418 1.00 0.00 O ATOM 5 CB ARG A 1 3.248 9.546 -12.068 1.00 0.00 C ATOM 6 CG ARG A 1 2.154 10.598 -11.845 1.00 0.00 C ATOM 7 CD ARG A 1 2.593 11.975 -12.351 1.00 0.00 C ATOM 8 NE ARG A 1 1.624 13.015 -11.978 1.00 0.00 N ATOM 9 CZ ARG A 1 0.419 13.205 -12.544 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.012 12.447 -13.572 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.387 14.166 -12.073 1.00 0.00 N ATOM 0 H1 ARG A 1 2.320 7.662 -13.733 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.588 6.637 -12.594 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.000 8.214 -12.818 1.00 0.00 H new ATOM 0 HA ARG A 1 3.660 7.470 -11.791 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.105 9.782 -11.437 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.590 9.600 -13.102 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.243 10.293 -12.360 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.915 10.658 -10.783 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.571 12.222 -11.938 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.702 11.949 -13.435 1.00 0.00 H new ATOM 0 HE ARG A 1 1.889 13.648 -11.224 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.619 11.713 -13.936 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.905 12.604 -13.990 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.085 14.747 -11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.303 14.317 -12.497 1.00 0.00 H new ATOM 27 N ASN A 2 0.892 8.272 -10.211 1.00 0.00 N ATOM 28 CA ASN A 2 0.191 8.274 -8.935 1.00 0.00 C ATOM 29 C ASN A 2 -0.186 6.842 -8.553 1.00 0.00 C ATOM 30 O ASN A 2 -1.359 6.479 -8.556 1.00 0.00 O ATOM 31 CB ASN A 2 -1.043 9.185 -9.028 1.00 0.00 C ATOM 32 CG ASN A 2 -0.666 10.625 -9.372 1.00 0.00 C ATOM 33 OD1 ASN A 2 -0.857 11.069 -10.502 1.00 0.00 O ATOM 34 ND2 ASN A 2 -0.122 11.360 -8.400 1.00 0.00 N ATOM 0 H ASN A 2 0.290 8.511 -10.999 1.00 0.00 H new ATOM 0 HA ASN A 2 0.839 8.667 -8.151 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.724 8.797 -9.786 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.579 9.167 -8.079 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.151 12.326 -8.583 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.021 10.956 -7.474 1.00 0.00 H new ATOM 41 N CYS A 3 0.822 6.028 -8.225 1.00 0.00 N ATOM 42 CA CYS A 3 0.639 4.636 -7.842 1.00 0.00 C ATOM 43 C CYS A 3 -0.045 4.537 -6.480 1.00 0.00 C ATOM 44 O CYS A 3 -1.012 3.794 -6.320 1.00 0.00 O ATOM 45 CB CYS A 3 1.996 3.924 -7.833 1.00 0.00 C ATOM 46 SG CYS A 3 2.780 3.865 -9.466 1.00 0.00 S ATOM 0 H CYS A 3 1.797 6.327 -8.220 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.007 4.146 -8.570 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.662 4.432 -7.135 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.863 2.907 -7.463 1.00 0.00 H new ATOM 51 N PHE A 4 0.463 5.284 -5.497 1.00 0.00 N ATOM 52 CA PHE A 4 0.062 5.159 -4.103 1.00 0.00 C ATOM 53 C PHE A 4 -1.116 6.086 -3.796 1.00 0.00 C ATOM 54 O PHE A 4 -1.033 6.931 -2.906 1.00 0.00 O ATOM 55 CB PHE A 4 1.290 5.416 -3.216 1.00 0.00 C ATOM 56 CG PHE A 4 2.532 4.660 -3.664 1.00 0.00 C ATOM 57 CD1 PHE A 4 2.455 3.279 -3.928 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.713 5.361 -3.974 1.00 0.00 C ATOM 59 CE1 PHE A 4 3.547 2.605 -4.504 1.00 0.00 C ATOM 60 CE2 PHE A 4 4.809 4.685 -4.539 1.00 0.00 C ATOM 61 CZ PHE A 4 4.724 3.308 -4.808 1.00 0.00 C ATOM 0 H PHE A 4 1.173 6.000 -5.654 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.296 4.151 -3.892 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.507 6.484 -3.210 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.053 5.134 -2.190 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.554 2.735 -3.687 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.777 6.421 -3.777 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.480 1.547 -4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.717 5.224 -4.766 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.564 2.791 -5.248 1.00 0.00 H new ATOM 71 N GLU A 5 -2.216 5.899 -4.536 1.00 0.00 N ATOM 72 CA GLU A 5 -3.476 6.617 -4.369 1.00 0.00 C ATOM 73 C GLU A 5 -4.619 5.654 -4.029 1.00 0.00 C ATOM 74 O GLU A 5 -5.553 6.038 -3.329 1.00 0.00 O ATOM 75 CB GLU A 5 -3.779 7.454 -5.621 1.00 0.00 C ATOM 76 CG GLU A 5 -4.127 6.603 -6.852 1.00 0.00 C ATOM 77 CD GLU A 5 -4.284 7.429 -8.129 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.312 8.675 -8.021 1.00 0.00 O ATOM 79 OE2 GLU A 5 -4.383 6.792 -9.199 1.00 0.00 O ATOM 0 H GLU A 5 -2.249 5.217 -5.294 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.381 7.302 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.609 8.127 -5.407 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.914 8.077 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.346 5.857 -7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.053 6.061 -6.661 1.00 0.00 H new ATOM 86 N SER A 6 -4.550 4.411 -4.524 1.00 0.00 N ATOM 87 CA SER A 6 -5.545 3.377 -4.282 1.00 0.00 C ATOM 88 C SER A 6 -4.891 2.003 -4.375 1.00 0.00 C ATOM 89 O SER A 6 -3.799 1.864 -4.924 1.00 0.00 O ATOM 90 CB SER A 6 -6.690 3.501 -5.296 1.00 0.00 C ATOM 91 OG SER A 6 -6.223 3.250 -6.606 1.00 0.00 O ATOM 0 H SER A 6 -3.781 4.097 -5.116 1.00 0.00 H new ATOM 0 HA SER A 6 -5.958 3.501 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.483 2.796 -5.045 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.123 4.500 -5.244 1.00 0.00 H new ATOM 0 HG SER A 6 -6.966 3.332 -7.239 1.00 0.00 H new ATOM 97 N VAL A 7 -5.587 0.988 -3.851 1.00 0.00 N ATOM 98 CA VAL A 7 -5.164 -0.401 -3.923 1.00 0.00 C ATOM 99 C VAL A 7 -5.064 -0.863 -5.381 1.00 0.00 C ATOM 100 O VAL A 7 -4.140 -1.594 -5.729 1.00 0.00 O ATOM 101 CB VAL A 7 -6.103 -1.273 -3.071 1.00 0.00 C ATOM 102 CG1 VAL A 7 -7.535 -1.350 -3.619 1.00 0.00 C ATOM 103 CG2 VAL A 7 -5.531 -2.685 -2.919 1.00 0.00 C ATOM 0 H VAL A 7 -6.471 1.118 -3.360 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.162 -0.506 -3.506 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.164 -0.786 -2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.140 -1.981 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.965 -0.349 -3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.518 -1.775 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.207 -3.288 -2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.420 -3.141 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.557 -2.633 -2.432 1.00 0.00 H new ATOM 113 N ALA A 8 -5.994 -0.415 -6.234 1.00 0.00 N ATOM 114 CA ALA A 8 -5.995 -0.717 -7.657 1.00 0.00 C ATOM 115 C ALA A 8 -4.761 -0.119 -8.333 1.00 0.00 C ATOM 116 O ALA A 8 -4.031 -0.830 -9.018 1.00 0.00 O ATOM 117 CB ALA A 8 -7.284 -0.191 -8.293 1.00 0.00 C ATOM 0 H ALA A 8 -6.774 0.175 -5.944 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.956 -1.797 -7.795 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.283 -0.418 -9.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.143 -0.668 -7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.345 0.888 -8.152 1.00 0.00 H new ATOM 123 N ALA A 9 -4.519 1.183 -8.132 1.00 0.00 N ATOM 124 CA ALA A 9 -3.375 1.873 -8.712 1.00 0.00 C ATOM 125 C ALA A 9 -2.060 1.221 -8.276 1.00 0.00 C ATOM 126 O ALA A 9 -1.214 0.932 -9.119 1.00 0.00 O ATOM 127 CB ALA A 9 -3.423 3.353 -8.331 1.00 0.00 C ATOM 0 H ALA A 9 -5.115 1.782 -7.561 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.424 1.793 -9.798 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.567 3.869 -8.765 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.344 3.797 -8.710 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.393 3.450 -7.246 1.00 0.00 H new ATOM 133 N LEU A 10 -1.911 0.960 -6.971 1.00 0.00 N ATOM 134 CA LEU A 10 -0.774 0.258 -6.388 1.00 0.00 C ATOM 135 C LEU A 10 -0.562 -1.092 -7.081 1.00 0.00 C ATOM 136 O LEU A 10 0.533 -1.364 -7.568 1.00 0.00 O ATOM 137 CB LEU A 10 -1.014 0.105 -4.876 1.00 0.00 C ATOM 138 CG LEU A 10 -0.053 -0.855 -4.155 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.407 -0.401 -4.211 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.483 -0.999 -2.691 1.00 0.00 C ATOM 0 H LEU A 10 -2.602 1.242 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 10 0.141 0.831 -6.538 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.937 1.088 -4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.035 -0.243 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.109 -1.811 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.033 -1.122 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.728 -0.334 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.502 0.576 -3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.197 -1.679 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.455 -0.023 -2.206 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.497 -1.397 -2.647 1.00 0.00 H new ATOM 152 N ARG A 11 -1.610 -1.925 -7.118 1.00 0.00 N ATOM 153 CA ARG A 11 -1.607 -3.262 -7.700 1.00 0.00 C ATOM 154 C ARG A 11 -1.098 -3.239 -9.145 1.00 0.00 C ATOM 155 O ARG A 11 -0.154 -3.954 -9.478 1.00 0.00 O ATOM 156 CB ARG A 11 -3.029 -3.832 -7.608 1.00 0.00 C ATOM 157 CG ARG A 11 -3.165 -5.230 -8.223 1.00 0.00 C ATOM 158 CD ARG A 11 -4.641 -5.608 -8.370 1.00 0.00 C ATOM 159 NE ARG A 11 -5.303 -4.749 -9.362 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.530 -4.949 -9.867 1.00 0.00 C ATOM 161 NH1 ARG A 11 -7.295 -5.960 -9.434 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.988 -4.127 -10.820 1.00 0.00 N ATOM 0 H ARG A 11 -2.517 -1.670 -6.726 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.923 -3.905 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.329 -3.873 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.718 -3.153 -8.111 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.678 -5.254 -9.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.657 -5.961 -7.595 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.725 -6.652 -8.672 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.143 -5.513 -7.407 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.787 -3.934 -9.694 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.947 -6.590 -8.711 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.226 -6.100 -9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.406 -3.359 -11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.919 -4.269 -11.212 1.00 0.00 H new ATOM 176 N ARG A 12 -1.724 -2.424 -10.003 1.00 0.00 N ATOM 177 CA ARG A 12 -1.324 -2.287 -11.397 1.00 0.00 C ATOM 178 C ARG A 12 0.128 -1.810 -11.506 1.00 0.00 C ATOM 179 O ARG A 12 0.883 -2.331 -12.323 1.00 0.00 O ATOM 180 CB ARG A 12 -2.257 -1.312 -12.130 1.00 0.00 C ATOM 181 CG ARG A 12 -3.726 -1.753 -12.230 1.00 0.00 C ATOM 182 CD ARG A 12 -3.942 -3.036 -13.039 1.00 0.00 C ATOM 183 NE ARG A 12 -3.779 -4.239 -12.213 1.00 0.00 N ATOM 184 CZ ARG A 12 -4.123 -5.478 -12.603 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.572 -5.707 -13.845 1.00 0.00 N ATOM 186 NH2 ARG A 12 -4.022 -6.497 -11.742 1.00 0.00 N ATOM 0 H ARG A 12 -2.522 -1.843 -9.744 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.399 -3.268 -11.867 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.219 -0.348 -11.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.873 -1.157 -13.138 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.119 -1.901 -11.224 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.305 -0.949 -12.684 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.942 -3.027 -13.474 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.234 -3.066 -13.868 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.378 -4.127 -11.282 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.656 -4.936 -14.507 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.830 -6.653 -14.128 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.685 -6.332 -10.794 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.282 -7.439 -12.034 1.00 0.00 H new ATOM 200 N CYS A 13 0.511 -0.820 -10.690 1.00 0.00 N ATOM 201 CA CYS A 13 1.824 -0.192 -10.730 1.00 0.00 C ATOM 202 C CYS A 13 2.950 -1.173 -10.392 1.00 0.00 C ATOM 203 O CYS A 13 3.968 -1.175 -11.083 1.00 0.00 O ATOM 204 CB CYS A 13 1.824 1.034 -9.813 1.00 0.00 C ATOM 205 SG CYS A 13 3.391 1.930 -9.659 1.00 0.00 S ATOM 0 H CYS A 13 -0.100 -0.430 -9.972 1.00 0.00 H new ATOM 0 HA CYS A 13 2.024 0.135 -11.750 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.067 1.730 -10.175 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.514 0.715 -8.818 1.00 0.00 H new ATOM 210 N MET A 14 2.787 -2.003 -9.351 1.00 0.00 N ATOM 211 CA MET A 14 3.798 -3.000 -9.008 1.00 0.00 C ATOM 212 C MET A 14 3.931 -4.069 -10.098 1.00 0.00 C ATOM 213 O MET A 14 5.030 -4.573 -10.324 1.00 0.00 O ATOM 214 CB MET A 14 3.568 -3.603 -7.613 1.00 0.00 C ATOM 215 CG MET A 14 2.263 -4.392 -7.462 1.00 0.00 C ATOM 216 SD MET A 14 2.158 -5.450 -5.994 1.00 0.00 S ATOM 217 CE MET A 14 2.329 -4.216 -4.681 1.00 0.00 C ATOM 0 H MET A 14 1.970 -2.000 -8.740 1.00 0.00 H new ATOM 0 HA MET A 14 4.756 -2.483 -8.959 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.404 -4.261 -7.375 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.577 -2.798 -6.878 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.432 -3.686 -7.440 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.130 -5.014 -8.347 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.231 -4.702 -3.710 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.308 -3.742 -4.753 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.551 -3.460 -4.788 1.00 0.00 H new ATOM 227 N TYR A 15 2.829 -4.404 -10.785 1.00 0.00 N ATOM 228 CA TYR A 15 2.842 -5.337 -11.905 1.00 0.00 C ATOM 229 C TYR A 15 3.341 -4.644 -13.177 1.00 0.00 C ATOM 230 O TYR A 15 3.486 -3.423 -13.223 1.00 0.00 O ATOM 231 CB TYR A 15 1.439 -5.929 -12.112 1.00 0.00 C ATOM 232 CG TYR A 15 0.811 -6.655 -10.931 1.00 0.00 C ATOM 233 CD1 TYR A 15 1.597 -7.222 -9.906 1.00 0.00 C ATOM 234 CD2 TYR A 15 -0.586 -6.823 -10.902 1.00 0.00 C ATOM 235 CE1 TYR A 15 0.983 -7.878 -8.825 1.00 0.00 C ATOM 236 CE2 TYR A 15 -1.195 -7.518 -9.843 1.00 0.00 C ATOM 237 CZ TYR A 15 -0.414 -8.019 -8.789 1.00 0.00 C ATOM 238 OH TYR A 15 -1.015 -8.646 -7.737 1.00 0.00 O ATOM 0 H TYR A 15 1.904 -4.030 -10.573 1.00 0.00 H new ATOM 0 HA TYR A 15 3.529 -6.152 -11.678 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.770 -5.120 -12.406 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.486 -6.624 -12.950 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.674 -7.152 -9.952 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.193 -6.416 -11.697 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.586 -8.274 -8.021 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.265 -7.667 -9.840 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.986 -8.655 -7.873 1.00 0.00 H new ATOM 248 N GLY A 16 3.615 -5.440 -14.217 1.00 0.00 N ATOM 249 CA GLY A 16 4.093 -4.946 -15.497 1.00 0.00 C ATOM 250 C GLY A 16 4.354 -6.113 -16.444 1.00 0.00 C ATOM 251 O GLY A 16 5.507 -6.220 -16.917 1.00 0.00 O ATOM 252 OXT GLY A 16 3.396 -6.881 -16.678 1.00 0.00 O ATOM 0 H GLY A 16 3.507 -6.454 -14.185 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.357 -4.271 -15.933 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.008 -4.371 -15.355 1.00 0.00 H new TER 256 GLY A 16