USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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 Set 1.1: A 14 MET CE :methyl 158:sc= -0.0229 (180deg=-0.724) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.587 K(o=0.59,f=-4!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.486 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.186 11.854 -8.084 1.00 0.00 N ATOM 2 CA ARG A 1 2.436 11.442 -8.748 1.00 0.00 C ATOM 3 C ARG A 1 2.685 9.944 -8.579 1.00 0.00 C ATOM 4 O ARG A 1 2.711 9.203 -9.559 1.00 0.00 O ATOM 5 CB ARG A 1 3.625 12.268 -8.230 1.00 0.00 C ATOM 6 CG ARG A 1 4.918 11.945 -8.990 1.00 0.00 C ATOM 7 CD ARG A 1 6.099 12.704 -8.375 1.00 0.00 C ATOM 8 NE ARG A 1 7.338 12.483 -9.133 1.00 0.00 N ATOM 9 CZ ARG A 1 8.123 11.393 -9.061 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.811 10.362 -8.264 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.238 11.337 -9.802 1.00 0.00 N ATOM 0 H1 ARG A 1 1.043 12.876 -8.216 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.385 11.336 -8.499 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.246 11.641 -7.068 1.00 0.00 H new ATOM 0 HA ARG A 1 2.331 11.637 -9.815 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.401 13.330 -8.330 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.769 12.071 -7.168 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.109 10.872 -8.957 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.809 12.217 -10.040 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.873 13.770 -8.349 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.241 12.383 -7.343 1.00 0.00 H new ATOM 0 HE ARG A 1 7.629 13.223 -9.772 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.964 10.394 -7.697 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.421 9.545 -8.225 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.484 12.116 -10.413 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.841 10.515 -9.755 1.00 0.00 H new ATOM 27 N ASN A 2 2.896 9.511 -7.331 1.00 0.00 N ATOM 28 CA ASN A 2 3.269 8.142 -7.005 1.00 0.00 C ATOM 29 C ASN A 2 2.036 7.237 -7.033 1.00 0.00 C ATOM 30 O ASN A 2 0.910 7.704 -6.861 1.00 0.00 O ATOM 31 CB ASN A 2 3.939 8.098 -5.625 1.00 0.00 C ATOM 32 CG ASN A 2 5.236 8.906 -5.540 1.00 0.00 C ATOM 33 OD1 ASN A 2 5.694 9.491 -6.519 1.00 0.00 O ATOM 34 ND2 ASN A 2 5.837 8.940 -4.349 1.00 0.00 N ATOM 0 H ASN A 2 2.810 10.114 -6.513 1.00 0.00 H new ATOM 0 HA ASN A 2 3.978 7.779 -7.749 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.238 8.474 -4.880 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.151 7.060 -5.368 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.704 9.463 -4.230 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.429 8.443 -3.557 1.00 0.00 H new ATOM 41 N CYS A 3 2.259 5.934 -7.243 1.00 0.00 N ATOM 42 CA CYS A 3 1.209 4.933 -7.357 1.00 0.00 C ATOM 43 C CYS A 3 0.696 4.515 -5.975 1.00 0.00 C ATOM 44 O CYS A 3 0.826 3.355 -5.593 1.00 0.00 O ATOM 45 CB CYS A 3 1.745 3.728 -8.141 1.00 0.00 C ATOM 46 SG CYS A 3 2.150 4.053 -9.876 1.00 0.00 S ATOM 0 H CYS A 3 3.197 5.545 -7.339 1.00 0.00 H new ATOM 0 HA CYS A 3 0.363 5.359 -7.896 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.639 3.357 -7.639 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.003 2.930 -8.101 1.00 0.00 H new ATOM 51 N PHE A 4 0.092 5.456 -5.237 1.00 0.00 N ATOM 52 CA PHE A 4 -0.535 5.203 -3.942 1.00 0.00 C ATOM 53 C PHE A 4 -1.883 5.922 -3.833 1.00 0.00 C ATOM 54 O PHE A 4 -2.338 6.211 -2.728 1.00 0.00 O ATOM 55 CB PHE A 4 0.413 5.628 -2.810 1.00 0.00 C ATOM 56 CG PHE A 4 1.785 4.979 -2.843 1.00 0.00 C ATOM 57 CD1 PHE A 4 1.911 3.587 -2.673 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.937 5.766 -3.025 1.00 0.00 C ATOM 59 CE1 PHE A 4 3.181 2.986 -2.700 1.00 0.00 C ATOM 60 CE2 PHE A 4 4.206 5.163 -3.062 1.00 0.00 C ATOM 61 CZ PHE A 4 4.328 3.772 -2.902 1.00 0.00 C ATOM 0 H PHE A 4 0.027 6.430 -5.532 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.728 4.134 -3.851 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.539 6.710 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.059 5.396 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.030 2.980 -2.522 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.846 6.836 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.276 1.919 -2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.087 5.769 -3.213 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.303 3.308 -2.934 1.00 0.00 H new ATOM 71 N GLU A 5 -2.536 6.194 -4.971 1.00 0.00 N ATOM 72 CA GLU A 5 -3.865 6.793 -5.005 1.00 0.00 C ATOM 73 C GLU A 5 -4.934 5.788 -4.559 1.00 0.00 C ATOM 74 O GLU A 5 -5.928 6.181 -3.952 1.00 0.00 O ATOM 75 CB GLU A 5 -4.155 7.383 -6.393 1.00 0.00 C ATOM 76 CG GLU A 5 -4.171 6.339 -7.515 1.00 0.00 C ATOM 77 CD GLU A 5 -4.411 6.992 -8.873 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.600 7.141 -9.230 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.402 7.333 -9.527 1.00 0.00 O ATOM 0 H GLU A 5 -2.150 6.001 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.896 7.617 -4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.119 7.891 -6.368 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.403 8.138 -6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.223 5.802 -7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.951 5.603 -7.319 1.00 0.00 H new ATOM 86 N SER A 6 -4.722 4.497 -4.846 1.00 0.00 N ATOM 87 CA SER A 6 -5.593 3.410 -4.425 1.00 0.00 C ATOM 88 C SER A 6 -4.805 2.101 -4.402 1.00 0.00 C ATOM 89 O SER A 6 -3.723 2.011 -4.982 1.00 0.00 O ATOM 90 CB SER A 6 -6.802 3.307 -5.364 1.00 0.00 C ATOM 91 OG SER A 6 -6.391 2.942 -6.666 1.00 0.00 O ATOM 0 H SER A 6 -3.920 4.180 -5.390 1.00 0.00 H new ATOM 0 HA SER A 6 -5.963 3.611 -3.420 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.506 2.570 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.326 4.262 -5.397 1.00 0.00 H new ATOM 0 HG SER A 6 -7.175 2.879 -7.251 1.00 0.00 H new ATOM 97 N VAL A 7 -5.368 1.079 -3.747 1.00 0.00 N ATOM 98 CA VAL A 7 -4.806 -0.265 -3.720 1.00 0.00 C ATOM 99 C VAL A 7 -4.788 -0.879 -5.124 1.00 0.00 C ATOM 100 O VAL A 7 -3.857 -1.606 -5.463 1.00 0.00 O ATOM 101 CB VAL A 7 -5.553 -1.155 -2.708 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.413 -0.591 -1.288 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.040 -1.346 -3.040 1.00 0.00 C ATOM 0 H VAL A 7 -6.235 1.169 -3.217 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.771 -0.198 -3.385 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.084 -2.137 -2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.947 -1.233 -0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.359 -0.553 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.834 0.414 -1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.502 -1.983 -2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.538 -0.376 -3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.137 -1.814 -4.019 1.00 0.00 H new ATOM 113 N ALA A 8 -5.801 -0.570 -5.945 1.00 0.00 N ATOM 114 CA ALA A 8 -5.884 -1.012 -7.329 1.00 0.00 C ATOM 115 C ALA A 8 -4.776 -0.367 -8.162 1.00 0.00 C ATOM 116 O ALA A 8 -4.071 -1.063 -8.889 1.00 0.00 O ATOM 117 CB ALA A 8 -7.266 -0.671 -7.892 1.00 0.00 C ATOM 0 H ALA A 8 -6.593 0.003 -5.655 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.746 -2.092 -7.373 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.328 -1.002 -8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.033 -1.175 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.422 0.407 -7.845 1.00 0.00 H new ATOM 123 N ALA A 9 -4.615 0.958 -8.047 1.00 0.00 N ATOM 124 CA ALA A 9 -3.577 1.693 -8.755 1.00 0.00 C ATOM 125 C ALA A 9 -2.195 1.152 -8.391 1.00 0.00 C ATOM 126 O ALA A 9 -1.418 0.831 -9.285 1.00 0.00 O ATOM 127 CB ALA A 9 -3.684 3.185 -8.445 1.00 0.00 C ATOM 0 H ALA A 9 -5.206 1.545 -7.458 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.717 1.557 -9.827 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.903 3.725 -8.980 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.660 3.553 -8.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.566 3.343 -7.373 1.00 0.00 H new ATOM 133 N LEU A 10 -1.913 1.021 -7.089 1.00 0.00 N ATOM 134 CA LEU A 10 -0.687 0.422 -6.577 1.00 0.00 C ATOM 135 C LEU A 10 -0.471 -0.965 -7.184 1.00 0.00 C ATOM 136 O LEU A 10 0.596 -1.232 -7.729 1.00 0.00 O ATOM 137 CB LEU A 10 -0.749 0.372 -5.041 1.00 0.00 C ATOM 138 CG LEU A 10 0.413 -0.391 -4.381 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.785 0.183 -4.751 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.235 -0.357 -2.859 1.00 0.00 C ATOM 0 H LEU A 10 -2.546 1.336 -6.353 1.00 0.00 H new ATOM 0 HA LEU A 10 0.168 1.033 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.762 1.392 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.689 -0.093 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 10 0.385 -1.416 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.566 -0.395 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.922 0.130 -5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.843 1.223 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.055 -0.896 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.234 0.678 -2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.711 -0.828 -2.593 1.00 0.00 H new ATOM 152 N ARG A 11 -1.481 -1.837 -7.094 1.00 0.00 N ATOM 153 CA ARG A 11 -1.427 -3.219 -7.549 1.00 0.00 C ATOM 154 C ARG A 11 -1.014 -3.317 -9.022 1.00 0.00 C ATOM 155 O ARG A 11 -0.071 -4.034 -9.350 1.00 0.00 O ATOM 156 CB ARG A 11 -2.790 -3.876 -7.286 1.00 0.00 C ATOM 157 CG ARG A 11 -2.792 -5.366 -7.636 1.00 0.00 C ATOM 158 CD ARG A 11 -4.127 -6.004 -7.244 1.00 0.00 C ATOM 159 NE ARG A 11 -4.180 -7.409 -7.669 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.628 -7.855 -8.855 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.112 -7.013 -9.780 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.590 -9.167 -9.120 1.00 0.00 N ATOM 0 H ARG A 11 -2.383 -1.587 -6.689 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.660 -3.755 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.055 -3.751 -6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.556 -3.366 -7.871 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.620 -5.495 -8.704 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.975 -5.869 -7.118 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.262 -5.941 -6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.947 -5.450 -7.701 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.847 -8.108 -7.005 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.146 -6.011 -9.590 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.447 -7.374 -10.673 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.224 -9.817 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.928 -9.516 -10.017 1.00 0.00 H new ATOM 176 N ARG A 12 -1.722 -2.603 -9.905 1.00 0.00 N ATOM 177 CA ARG A 12 -1.487 -2.647 -11.344 1.00 0.00 C ATOM 178 C ARG A 12 -0.183 -1.945 -11.730 1.00 0.00 C ATOM 179 O ARG A 12 0.546 -2.442 -12.586 1.00 0.00 O ATOM 180 CB ARG A 12 -2.688 -2.050 -12.092 1.00 0.00 C ATOM 181 CG ARG A 12 -4.028 -2.766 -11.839 1.00 0.00 C ATOM 182 CD ARG A 12 -4.101 -4.186 -12.413 1.00 0.00 C ATOM 183 NE ARG A 12 -3.320 -5.139 -11.615 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.935 -6.358 -12.025 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.358 -6.854 -13.196 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.120 -7.088 -11.253 1.00 0.00 N ATOM 0 H ARG A 12 -2.479 -1.975 -9.634 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.379 -3.691 -11.638 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.792 -1.003 -11.806 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.478 -2.069 -13.161 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.206 -2.811 -10.765 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.832 -2.170 -12.270 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.141 -4.510 -12.450 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.732 -4.183 -13.439 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.048 -4.852 -10.675 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.980 -6.304 -13.788 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.058 -7.782 -13.495 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.796 -6.717 -10.360 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.823 -8.015 -11.558 1.00 0.00 H new ATOM 200 N CYS A 13 0.127 -0.806 -11.103 1.00 0.00 N ATOM 201 CA CYS A 13 1.373 -0.083 -11.328 1.00 0.00 C ATOM 202 C CYS A 13 2.581 -0.953 -10.967 1.00 0.00 C ATOM 203 O CYS A 13 3.563 -0.984 -11.707 1.00 0.00 O ATOM 204 CB CYS A 13 1.339 1.218 -10.520 1.00 0.00 C ATOM 205 SG CYS A 13 2.825 2.252 -10.563 1.00 0.00 S ATOM 0 H CYS A 13 -0.487 -0.360 -10.421 1.00 0.00 H new ATOM 0 HA CYS A 13 1.475 0.164 -12.385 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.500 1.816 -10.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.132 0.966 -9.480 1.00 0.00 H new ATOM 210 N MET A 14 2.501 -1.663 -9.836 1.00 0.00 N ATOM 211 CA MET A 14 3.546 -2.527 -9.327 1.00 0.00 C ATOM 212 C MET A 14 3.707 -3.770 -10.204 1.00 0.00 C ATOM 213 O MET A 14 4.786 -3.996 -10.748 1.00 0.00 O ATOM 214 CB MET A 14 3.199 -2.873 -7.874 1.00 0.00 C ATOM 215 CG MET A 14 4.230 -3.802 -7.243 1.00 0.00 C ATOM 216 SD MET A 14 4.139 -3.931 -5.435 1.00 0.00 S ATOM 217 CE MET A 14 2.375 -4.279 -5.212 1.00 0.00 C ATOM 0 H MET A 14 1.675 -1.644 -9.238 1.00 0.00 H new ATOM 0 HA MET A 14 4.511 -2.021 -9.353 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.133 -1.955 -7.289 1.00 0.00 H new ATOM 0 HB3 MET A 14 2.217 -3.345 -7.839 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.110 -4.798 -7.670 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.226 -3.455 -7.518 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.218 -4.761 -4.247 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.813 -3.346 -5.247 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.031 -4.940 -6.008 1.00 0.00 H new ATOM 227 N TYR A 15 2.651 -4.585 -10.325 1.00 0.00 N ATOM 228 CA TYR A 15 2.711 -5.859 -11.030 1.00 0.00 C ATOM 229 C TYR A 15 2.558 -5.655 -12.538 1.00 0.00 C ATOM 230 O TYR A 15 3.494 -5.912 -13.292 1.00 0.00 O ATOM 231 CB TYR A 15 1.648 -6.824 -10.483 1.00 0.00 C ATOM 232 CG TYR A 15 1.744 -7.131 -8.998 1.00 0.00 C ATOM 233 CD1 TYR A 15 2.962 -7.558 -8.433 1.00 0.00 C ATOM 234 CD2 TYR A 15 0.587 -7.086 -8.197 1.00 0.00 C ATOM 235 CE1 TYR A 15 3.030 -7.896 -7.070 1.00 0.00 C ATOM 236 CE2 TYR A 15 0.652 -7.440 -6.838 1.00 0.00 C ATOM 237 CZ TYR A 15 1.874 -7.840 -6.273 1.00 0.00 C ATOM 238 OH TYR A 15 1.935 -8.169 -4.950 1.00 0.00 O ATOM 0 H TYR A 15 1.733 -4.374 -9.934 1.00 0.00 H new ATOM 0 HA TYR A 15 3.691 -6.305 -10.858 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.663 -6.404 -10.686 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.715 -7.762 -11.035 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.846 -7.626 -9.049 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.354 -6.778 -8.628 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.971 -8.199 -6.635 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.238 -7.404 -6.228 1.00 0.00 H new ATOM 0 HH TYR A 15 1.046 -8.074 -4.548 1.00 0.00 H new ATOM 248 N GLY A 16 1.372 -5.217 -12.975 1.00 0.00 N ATOM 249 CA GLY A 16 1.043 -5.034 -14.379 1.00 0.00 C ATOM 250 C GLY A 16 -0.458 -5.217 -14.579 1.00 0.00 C ATOM 251 O GLY A 16 -0.853 -6.362 -14.889 1.00 0.00 O ATOM 252 OXT GLY A 16 -1.185 -4.214 -14.413 1.00 0.00 O ATOM 0 H GLY A 16 0.606 -4.978 -12.346 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.346 -4.040 -14.708 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.592 -5.752 -14.988 1.00 0.00 H new TER 256 GLY A 16