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 Single : A 1 ARG N :NH3+ -164:sc= -0.0934 (180deg=-0.53) USER MOD Single : A 2 ASN : amide:sc= 0.0813 K(o=0.081,f=-3.3) USER MOD Single : A 6 SER OG : rot 180:sc= 0.415 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.447 9.189 -12.231 1.00 0.00 N ATOM 2 CA ARG A 1 -1.498 10.057 -11.042 1.00 0.00 C ATOM 3 C ARG A 1 -0.410 9.673 -10.044 1.00 0.00 C ATOM 4 O ARG A 1 0.601 10.361 -9.923 1.00 0.00 O ATOM 5 CB ARG A 1 -2.868 10.012 -10.347 1.00 0.00 C ATOM 6 CG ARG A 1 -4.047 10.451 -11.229 1.00 0.00 C ATOM 7 CD ARG A 1 -4.705 9.277 -11.969 1.00 0.00 C ATOM 8 NE ARG A 1 -5.937 9.693 -12.655 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.143 9.837 -12.077 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.311 9.639 -10.762 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.195 10.185 -12.830 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.996 9.622 -13.001 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.459 9.072 -12.534 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.850 8.259 -11.999 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.330 11.075 -11.392 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.051 8.996 -9.998 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.834 10.650 -9.464 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.793 10.948 -10.609 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.698 11.183 -11.957 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.004 8.865 -12.696 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.933 8.481 -11.260 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.872 9.889 -13.654 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.516 9.374 -10.180 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.234 9.753 -10.343 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.077 10.338 -13.832 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.114 10.297 -12.402 1.00 0.00 H new ATOM 27 N ASN A 2 -0.642 8.570 -9.325 1.00 0.00 N ATOM 28 CA ASN A 2 0.245 8.049 -8.297 1.00 0.00 C ATOM 29 C ASN A 2 -0.047 6.559 -8.129 1.00 0.00 C ATOM 30 O ASN A 2 -1.203 6.145 -8.185 1.00 0.00 O ATOM 31 CB ASN A 2 0.008 8.821 -6.988 1.00 0.00 C ATOM 32 CG ASN A 2 0.853 8.336 -5.808 1.00 0.00 C ATOM 33 OD1 ASN A 2 1.860 7.652 -5.976 1.00 0.00 O ATOM 34 ND2 ASN A 2 0.438 8.696 -4.593 1.00 0.00 N ATOM 0 H ASN A 2 -1.480 8.003 -9.452 1.00 0.00 H new ATOM 0 HA ASN A 2 1.291 8.175 -8.575 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.217 9.877 -7.160 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.046 8.744 -6.721 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.961 8.403 -3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.402 9.264 -4.489 1.00 0.00 H new ATOM 41 N CYS A 3 1.002 5.759 -7.910 1.00 0.00 N ATOM 42 CA CYS A 3 0.875 4.352 -7.561 1.00 0.00 C ATOM 43 C CYS A 3 0.098 4.224 -6.250 1.00 0.00 C ATOM 44 O CYS A 3 -0.847 3.445 -6.170 1.00 0.00 O ATOM 45 CB CYS A 3 2.265 3.711 -7.478 1.00 0.00 C ATOM 46 SG CYS A 3 3.166 3.779 -9.052 1.00 0.00 S ATOM 0 H CYS A 3 1.969 6.079 -7.972 1.00 0.00 H new ATOM 0 HA CYS A 3 0.318 3.819 -8.331 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.848 4.217 -6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.163 2.671 -7.168 1.00 0.00 H new ATOM 51 N PHE A 4 0.442 5.039 -5.247 1.00 0.00 N ATOM 52 CA PHE A 4 -0.229 5.038 -3.953 1.00 0.00 C ATOM 53 C PHE A 4 -1.415 6.009 -3.958 1.00 0.00 C ATOM 54 O PHE A 4 -1.591 6.788 -3.023 1.00 0.00 O ATOM 55 CB PHE A 4 0.791 5.362 -2.854 1.00 0.00 C ATOM 56 CG PHE A 4 1.929 4.364 -2.782 1.00 0.00 C ATOM 57 CD1 PHE A 4 1.754 3.154 -2.086 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.128 4.602 -3.481 1.00 0.00 C ATOM 59 CE1 PHE A 4 2.782 2.196 -2.068 1.00 0.00 C ATOM 60 CE2 PHE A 4 4.153 3.639 -3.469 1.00 0.00 C ATOM 61 CZ PHE A 4 3.982 2.438 -2.759 1.00 0.00 C ATOM 0 H PHE A 4 1.199 5.720 -5.316 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.640 4.049 -3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.200 6.357 -3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.281 5.392 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.828 2.961 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.261 5.525 -4.027 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.650 1.273 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.072 3.822 -4.006 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.772 1.702 -2.744 1.00 0.00 H new ATOM 71 N GLU A 5 -2.246 5.930 -5.005 1.00 0.00 N ATOM 72 CA GLU A 5 -3.532 6.608 -5.094 1.00 0.00 C ATOM 73 C GLU A 5 -4.606 5.724 -4.457 1.00 0.00 C ATOM 74 O GLU A 5 -5.453 6.212 -3.712 1.00 0.00 O ATOM 75 CB GLU A 5 -3.848 6.898 -6.568 1.00 0.00 C ATOM 76 CG GLU A 5 -5.199 7.601 -6.752 1.00 0.00 C ATOM 77 CD GLU A 5 -5.443 7.948 -8.217 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.576 6.996 -9.016 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.498 9.161 -8.519 1.00 0.00 O ATOM 0 H GLU A 5 -2.030 5.375 -5.833 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.504 7.557 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.058 7.520 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.850 5.962 -7.127 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.000 6.957 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.224 8.510 -6.151 1.00 0.00 H new ATOM 86 N SER A 6 -4.565 4.422 -4.765 1.00 0.00 N ATOM 87 CA SER A 6 -5.508 3.420 -4.297 1.00 0.00 C ATOM 88 C SER A 6 -4.828 2.051 -4.315 1.00 0.00 C ATOM 89 O SER A 6 -3.733 1.906 -4.858 1.00 0.00 O ATOM 90 CB SER A 6 -6.747 3.424 -5.202 1.00 0.00 C ATOM 91 OG SER A 6 -6.396 3.043 -6.518 1.00 0.00 O ATOM 0 H SER A 6 -3.843 4.031 -5.371 1.00 0.00 H new ATOM 0 HA SER A 6 -5.824 3.644 -3.278 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.497 2.739 -4.806 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.196 4.417 -5.211 1.00 0.00 H new ATOM 0 HG SER A 6 -7.196 3.048 -7.084 1.00 0.00 H new ATOM 97 N VAL A 7 -5.495 1.038 -3.748 1.00 0.00 N ATOM 98 CA VAL A 7 -5.035 -0.343 -3.808 1.00 0.00 C ATOM 99 C VAL A 7 -4.972 -0.825 -5.261 1.00 0.00 C ATOM 100 O VAL A 7 -4.023 -1.507 -5.639 1.00 0.00 O ATOM 101 CB VAL A 7 -5.900 -1.259 -2.920 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.805 -0.827 -1.451 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.375 -1.316 -3.342 1.00 0.00 C ATOM 0 H VAL A 7 -6.369 1.159 -3.236 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.023 -0.390 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.496 -2.263 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.422 -1.484 -0.838 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.768 -0.889 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.157 0.200 -1.350 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.920 -1.980 -2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.806 -0.316 -3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.447 -1.692 -4.362 1.00 0.00 H new ATOM 113 N ALA A 8 -5.962 -0.445 -6.080 1.00 0.00 N ATOM 114 CA ALA A 8 -6.014 -0.783 -7.494 1.00 0.00 C ATOM 115 C ALA A 8 -4.826 -0.173 -8.240 1.00 0.00 C ATOM 116 O ALA A 8 -4.138 -0.876 -8.978 1.00 0.00 O ATOM 117 CB ALA A 8 -7.342 -0.305 -8.087 1.00 0.00 C ATOM 0 H ALA A 8 -6.756 0.113 -5.767 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.951 -1.865 -7.605 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.380 -0.559 -9.146 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.168 -0.791 -7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.425 0.775 -7.970 1.00 0.00 H new ATOM 123 N ALA A 9 -4.579 1.128 -8.035 1.00 0.00 N ATOM 124 CA ALA A 9 -3.465 1.833 -8.653 1.00 0.00 C ATOM 125 C ALA A 9 -2.127 1.219 -8.238 1.00 0.00 C ATOM 126 O ALA A 9 -1.255 1.034 -9.084 1.00 0.00 O ATOM 127 CB ALA A 9 -3.522 3.318 -8.291 1.00 0.00 C ATOM 0 H ALA A 9 -5.153 1.717 -7.432 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.549 1.734 -9.735 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.685 3.838 -8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.459 3.744 -8.649 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.462 3.431 -7.209 1.00 0.00 H new ATOM 133 N LEU A 10 -1.972 0.895 -6.947 1.00 0.00 N ATOM 134 CA LEU A 10 -0.753 0.311 -6.405 1.00 0.00 C ATOM 135 C LEU A 10 -0.498 -1.043 -7.056 1.00 0.00 C ATOM 136 O LEU A 10 0.590 -1.267 -7.574 1.00 0.00 O ATOM 137 CB LEU A 10 -0.847 0.236 -4.872 1.00 0.00 C ATOM 138 CG LEU A 10 0.392 -0.309 -4.133 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.474 -1.842 -4.120 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.706 0.292 -4.649 1.00 0.00 C ATOM 0 H LEU A 10 -2.702 1.035 -6.248 1.00 0.00 H new ATOM 0 HA LEU A 10 0.106 0.941 -6.637 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.057 1.236 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.701 -0.389 -4.613 1.00 0.00 H new ATOM 0 HG LEU A 10 0.256 0.015 -3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.370 -2.154 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.407 -2.249 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.517 -2.213 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.542 -0.129 -4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.822 0.059 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.689 1.374 -4.515 1.00 0.00 H new ATOM 152 N ARG A 11 -1.498 -1.932 -7.054 1.00 0.00 N ATOM 153 CA ARG A 11 -1.416 -3.242 -7.685 1.00 0.00 C ATOM 154 C ARG A 11 -1.011 -3.120 -9.155 1.00 0.00 C ATOM 155 O ARG A 11 -0.073 -3.784 -9.587 1.00 0.00 O ATOM 156 CB ARG A 11 -2.758 -3.967 -7.549 1.00 0.00 C ATOM 157 CG ARG A 11 -2.954 -4.504 -6.125 1.00 0.00 C ATOM 158 CD ARG A 11 -4.378 -5.030 -5.927 1.00 0.00 C ATOM 159 NE ARG A 11 -4.694 -6.099 -6.881 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.863 -6.757 -6.934 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.850 -6.472 -6.073 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.044 -7.710 -7.858 1.00 0.00 N ATOM 0 H ARG A 11 -2.397 -1.753 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.646 -3.825 -7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.570 -3.285 -7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.804 -4.791 -8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.238 -5.303 -5.932 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.751 -3.713 -5.403 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.491 -5.404 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.089 -4.212 -6.047 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.973 -6.361 -7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.718 -5.748 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.733 -6.979 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.296 -7.932 -8.515 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.930 -8.214 -7.904 1.00 0.00 H new ATOM 176 N ARG A 12 -1.705 -2.267 -9.918 1.00 0.00 N ATOM 177 CA ARG A 12 -1.431 -2.062 -11.334 1.00 0.00 C ATOM 178 C ARG A 12 0.018 -1.611 -11.548 1.00 0.00 C ATOM 179 O ARG A 12 0.736 -2.214 -12.341 1.00 0.00 O ATOM 180 CB ARG A 12 -2.438 -1.056 -11.909 1.00 0.00 C ATOM 181 CG ARG A 12 -2.261 -0.752 -13.406 1.00 0.00 C ATOM 182 CD ARG A 12 -2.436 -1.979 -14.311 1.00 0.00 C ATOM 183 NE ARG A 12 -1.215 -2.792 -14.376 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.121 -4.010 -14.932 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.191 -4.601 -15.482 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.061 -4.638 -14.938 1.00 0.00 N ATOM 0 H ARG A 12 -2.475 -1.700 -9.563 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.549 -3.005 -11.868 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.446 -1.439 -11.747 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.358 -0.123 -11.351 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.982 0.011 -13.700 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.268 -0.332 -13.567 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.259 -2.590 -13.939 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.709 -1.653 -15.315 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.368 -2.399 -13.965 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.093 -4.125 -15.482 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.103 -5.527 -15.901 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.878 -4.191 -14.523 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.144 -5.564 -15.358 1.00 0.00 H new ATOM 200 N CYS A 13 0.445 -0.565 -10.833 1.00 0.00 N ATOM 201 CA CYS A 13 1.796 -0.019 -10.887 1.00 0.00 C ATOM 202 C CYS A 13 2.849 -1.083 -10.557 1.00 0.00 C ATOM 203 O CYS A 13 3.830 -1.226 -11.283 1.00 0.00 O ATOM 204 CB CYS A 13 1.869 1.185 -9.939 1.00 0.00 C ATOM 205 SG CYS A 13 3.519 1.834 -9.563 1.00 0.00 S ATOM 0 H CYS A 13 -0.161 -0.064 -10.183 1.00 0.00 H new ATOM 0 HA CYS A 13 2.020 0.312 -11.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.277 1.992 -10.370 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.392 0.906 -8.999 1.00 0.00 H new ATOM 210 N MET A 14 2.637 -1.827 -9.467 1.00 0.00 N ATOM 211 CA MET A 14 3.511 -2.874 -8.976 1.00 0.00 C ATOM 212 C MET A 14 3.711 -3.959 -10.036 1.00 0.00 C ATOM 213 O MET A 14 4.844 -4.339 -10.323 1.00 0.00 O ATOM 214 CB MET A 14 2.885 -3.430 -7.690 1.00 0.00 C ATOM 215 CG MET A 14 3.712 -4.547 -7.067 1.00 0.00 C ATOM 216 SD MET A 14 3.029 -5.160 -5.505 1.00 0.00 S ATOM 217 CE MET A 14 4.291 -6.390 -5.092 1.00 0.00 C ATOM 0 H MET A 14 1.810 -1.703 -8.882 1.00 0.00 H new ATOM 0 HA MET A 14 4.504 -2.480 -8.758 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.771 -2.622 -6.968 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.885 -3.804 -7.910 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.783 -5.374 -7.774 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.726 -4.186 -6.895 1.00 0.00 H new ATOM 0 HE1 MET A 14 4.033 -6.874 -4.150 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.342 -7.139 -5.882 1.00 0.00 H new ATOM 0 HE3 MET A 14 5.259 -5.899 -4.995 1.00 0.00 H new ATOM 227 N TYR A 15 2.610 -4.456 -10.609 1.00 0.00 N ATOM 228 CA TYR A 15 2.633 -5.524 -11.601 1.00 0.00 C ATOM 229 C TYR A 15 3.218 -5.026 -12.926 1.00 0.00 C ATOM 230 O TYR A 15 3.940 -5.762 -13.596 1.00 0.00 O ATOM 231 CB TYR A 15 1.216 -6.083 -11.795 1.00 0.00 C ATOM 232 CG TYR A 15 0.489 -6.579 -10.551 1.00 0.00 C ATOM 233 CD1 TYR A 15 1.178 -6.876 -9.355 1.00 0.00 C ATOM 234 CD2 TYR A 15 -0.914 -6.695 -10.585 1.00 0.00 C ATOM 235 CE1 TYR A 15 0.465 -7.223 -8.195 1.00 0.00 C ATOM 236 CE2 TYR A 15 -1.623 -7.087 -9.435 1.00 0.00 C ATOM 237 CZ TYR A 15 -0.934 -7.340 -8.237 1.00 0.00 C ATOM 238 OH TYR A 15 -1.618 -7.705 -7.114 1.00 0.00 O ATOM 0 H TYR A 15 1.671 -4.122 -10.392 1.00 0.00 H new ATOM 0 HA TYR A 15 3.277 -6.327 -11.241 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.606 -5.306 -12.256 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.272 -6.908 -12.505 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.257 -6.836 -9.332 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.449 -6.482 -11.499 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.993 -7.400 -7.270 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.697 -7.193 -9.473 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.134 -7.395 -6.321 1.00 0.00 H new ATOM 248 N GLY A 16 2.908 -3.780 -13.301 1.00 0.00 N ATOM 249 CA GLY A 16 3.393 -3.154 -14.518 1.00 0.00 C ATOM 250 C GLY A 16 2.691 -1.815 -14.718 1.00 0.00 C ATOM 251 O GLY A 16 3.275 -0.792 -14.298 1.00 0.00 O ATOM 252 OXT GLY A 16 1.573 -1.838 -15.277 1.00 0.00 O ATOM 0 H GLY A 16 2.300 -3.174 -12.750 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.471 -3.006 -14.458 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.208 -3.805 -15.373 1.00 0.00 H new TER 256 GLY A 16