USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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+ 178:sc= -0.127 (180deg=-0.131) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.114 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.739 -3.867 -4.574 1.00 0.00 N ATOM 2 CA ARG A 1 6.955 -5.332 -4.640 1.00 0.00 C ATOM 3 C ARG A 1 5.935 -6.017 -5.548 1.00 0.00 C ATOM 4 O ARG A 1 6.126 -7.171 -5.938 1.00 0.00 O ATOM 5 CB ARG A 1 6.895 -5.949 -3.236 1.00 0.00 C ATOM 6 CG ARG A 1 5.560 -5.761 -2.528 1.00 0.00 C ATOM 7 CD ARG A 1 5.542 -6.457 -1.175 1.00 0.00 C ATOM 8 NE ARG A 1 5.718 -7.904 -1.302 1.00 0.00 N ATOM 9 CZ ARG A 1 5.553 -8.771 -0.301 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.208 -8.341 0.907 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.729 -10.069 -0.509 1.00 0.00 N ATOM 0 H1 ARG A 1 7.430 -3.443 -3.922 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.860 -3.455 -5.521 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.776 -3.673 -4.232 1.00 0.00 H new ATOM 0 HA ARG A 1 7.946 -5.492 -5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.107 -7.016 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.683 -5.510 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.365 -4.697 -2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.758 -6.155 -3.152 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.334 -6.049 -0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.597 -6.249 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 1 5.984 -8.274 -2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.068 -7.344 1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.083 -9.007 1.669 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.991 -10.406 -1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.602 -10.730 0.257 1.00 0.00 H new ATOM 27 N GLY A 2 4.853 -5.323 -5.886 1.00 0.00 N ATOM 28 CA GLY A 2 3.846 -5.915 -6.743 1.00 0.00 C ATOM 29 C GLY A 2 2.563 -5.113 -6.772 1.00 0.00 C ATOM 30 O GLY A 2 2.593 -3.882 -6.776 1.00 0.00 O ATOM 0 H GLY A 2 4.657 -4.369 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.240 -6.000 -7.756 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.630 -6.927 -6.399 1.00 0.00 H new ATOM 34 N GLY A 3 1.434 -5.811 -6.765 1.00 0.00 N ATOM 35 CA GLY A 3 0.145 -5.153 -6.873 1.00 0.00 C ATOM 36 C GLY A 3 -0.416 -4.740 -5.528 1.00 0.00 C ATOM 37 O GLY A 3 -1.598 -4.939 -5.248 1.00 0.00 O ATOM 0 H GLY A 3 1.388 -6.827 -6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.244 -4.272 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.560 -5.823 -7.366 1.00 0.00 H new ATOM 41 N ARG A 4 0.429 -4.161 -4.694 1.00 0.00 N ATOM 42 CA ARG A 4 0.004 -3.678 -3.392 1.00 0.00 C ATOM 43 C ARG A 4 0.247 -2.181 -3.297 1.00 0.00 C ATOM 44 O ARG A 4 1.358 -1.706 -3.535 1.00 0.00 O ATOM 45 CB ARG A 4 0.744 -4.415 -2.270 1.00 0.00 C ATOM 46 CG ARG A 4 0.396 -5.894 -2.192 1.00 0.00 C ATOM 47 CD ARG A 4 1.227 -6.619 -1.145 1.00 0.00 C ATOM 48 NE ARG A 4 0.976 -6.130 0.210 1.00 0.00 N ATOM 49 CZ ARG A 4 1.343 -6.782 1.313 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.939 -7.966 1.224 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.104 -6.254 2.506 1.00 0.00 N ATOM 0 H ARG A 4 1.418 -4.013 -4.896 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.062 -3.874 -3.276 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.818 -4.309 -2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.508 -3.942 -1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.662 -6.006 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.556 -6.356 -3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.009 -7.686 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.285 -6.500 -1.380 1.00 0.00 H new ATOM 0 HE ARG A 4 0.492 -5.238 0.317 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.117 -8.380 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.218 -8.461 2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.639 -5.349 2.579 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.385 -6.753 3.350 1.00 0.00 H new ATOM 65 N LEU A 5 -0.801 -1.442 -2.980 1.00 0.00 N ATOM 66 CA LEU A 5 -0.715 0.004 -2.871 1.00 0.00 C ATOM 67 C LEU A 5 -1.273 0.449 -1.533 1.00 0.00 C ATOM 68 O LEU A 5 -2.401 0.110 -1.181 1.00 0.00 O ATOM 69 CB LEU A 5 -1.491 0.678 -4.007 1.00 0.00 C ATOM 70 CG LEU A 5 -1.000 0.364 -5.423 1.00 0.00 C ATOM 71 CD1 LEU A 5 -1.928 0.980 -6.455 1.00 0.00 C ATOM 72 CD2 LEU A 5 0.423 0.868 -5.624 1.00 0.00 C ATOM 0 H LEU A 5 -1.728 -1.823 -2.792 1.00 0.00 H new ATOM 0 HA LEU A 5 0.332 0.298 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.538 0.384 -3.932 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.451 1.757 -3.859 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.003 -0.718 -5.553 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.565 0.747 -7.456 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.932 0.574 -6.330 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.955 2.061 -6.321 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.752 0.634 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.452 1.947 -5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.085 0.384 -4.907 1.00 0.00 H new ATOM 84 N CYS A 6 -0.493 1.191 -0.776 1.00 0.00 N ATOM 85 CA CYS A 6 -0.948 1.650 0.518 1.00 0.00 C ATOM 86 C CYS A 6 -1.103 3.161 0.526 1.00 0.00 C ATOM 87 O CYS A 6 -0.230 3.893 0.051 1.00 0.00 O ATOM 88 CB CYS A 6 0.001 1.190 1.625 1.00 0.00 C ATOM 89 SG CYS A 6 -0.709 1.328 3.298 1.00 0.00 S ATOM 0 H CYS A 6 0.449 1.487 -1.031 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.925 1.208 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.282 0.153 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.915 1.781 1.577 1.00 0.00 H new ATOM 94 N TYR A 7 -2.226 3.623 1.057 1.00 0.00 N ATOM 95 CA TYR A 7 -2.554 5.036 1.049 1.00 0.00 C ATOM 96 C TYR A 7 -2.790 5.544 2.464 1.00 0.00 C ATOM 97 O TYR A 7 -3.578 4.969 3.219 1.00 0.00 O ATOM 98 CB TYR A 7 -3.801 5.292 0.202 1.00 0.00 C ATOM 99 CG TYR A 7 -3.649 4.905 -1.252 1.00 0.00 C ATOM 100 CD1 TYR A 7 -4.183 3.716 -1.735 1.00 0.00 C ATOM 101 CD2 TYR A 7 -2.978 5.733 -2.141 1.00 0.00 C ATOM 102 CE1 TYR A 7 -4.051 3.365 -3.063 1.00 0.00 C ATOM 103 CE2 TYR A 7 -2.841 5.388 -3.470 1.00 0.00 C ATOM 104 CZ TYR A 7 -3.380 4.205 -3.925 1.00 0.00 C ATOM 105 OH TYR A 7 -3.248 3.861 -5.252 1.00 0.00 O ATOM 0 H TYR A 7 -2.929 3.032 1.501 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.709 5.572 0.616 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.637 4.738 0.629 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.056 6.350 0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.709 3.057 -1.061 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.556 6.662 -1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.471 2.438 -3.424 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -2.314 6.042 -4.149 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.750 4.561 -5.723 1.00 0.00 H new ATOM 115 N CYS A 8 -2.104 6.618 2.817 1.00 0.00 N ATOM 116 CA CYS A 8 -2.274 7.236 4.119 1.00 0.00 C ATOM 117 C CYS A 8 -2.984 8.577 3.961 1.00 0.00 C ATOM 118 O CYS A 8 -2.492 9.469 3.271 1.00 0.00 O ATOM 119 CB CYS A 8 -0.917 7.437 4.802 1.00 0.00 C ATOM 120 SG CYS A 8 0.111 5.932 4.950 1.00 0.00 S ATOM 0 H CYS A 8 -1.422 7.081 2.217 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.879 6.578 4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.356 8.188 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.087 7.841 5.800 1.00 0.00 H new ATOM 125 N ARG A 9 -4.145 8.710 4.581 1.00 0.00 N ATOM 126 CA ARG A 9 -4.933 9.928 4.464 1.00 0.00 C ATOM 127 C ARG A 9 -5.016 10.645 5.807 1.00 0.00 C ATOM 128 O ARG A 9 -5.934 10.408 6.598 1.00 0.00 O ATOM 129 CB ARG A 9 -6.336 9.600 3.948 1.00 0.00 C ATOM 130 CG ARG A 9 -7.183 10.828 3.645 1.00 0.00 C ATOM 131 CD ARG A 9 -8.578 10.439 3.187 1.00 0.00 C ATOM 132 NE ARG A 9 -9.332 9.762 4.242 1.00 0.00 N ATOM 133 CZ ARG A 9 -10.171 8.745 4.034 1.00 0.00 C ATOM 134 NH1 ARG A 9 -10.368 8.279 2.808 1.00 0.00 N ATOM 135 NH2 ARG A 9 -10.818 8.200 5.056 1.00 0.00 N ATOM 0 H ARG A 9 -4.563 7.990 5.170 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.442 10.591 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.249 8.998 3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.851 8.989 4.689 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.252 11.453 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.698 11.425 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.118 11.332 2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.505 9.786 2.317 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.208 10.089 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.877 8.698 2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.010 7.502 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.674 8.558 6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.459 7.423 4.898 1.00 0.00 H new ATOM 149 N GLY A 10 -4.043 11.509 6.067 1.00 0.00 N ATOM 150 CA GLY A 10 -4.039 12.290 7.289 1.00 0.00 C ATOM 151 C GLY A 10 -3.743 11.458 8.519 1.00 0.00 C ATOM 152 O GLY A 10 -2.594 11.349 8.945 1.00 0.00 O ATOM 0 H GLY A 10 -3.251 11.684 5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.296 13.083 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.009 12.774 7.408 1.00 0.00 H new ATOM 156 N TRP A 11 -4.783 10.867 9.084 1.00 0.00 N ATOM 157 CA TRP A 11 -4.655 10.080 10.300 1.00 0.00 C ATOM 158 C TRP A 11 -4.959 8.607 10.039 1.00 0.00 C ATOM 159 O TRP A 11 -4.601 7.741 10.838 1.00 0.00 O ATOM 160 CB TRP A 11 -5.590 10.630 11.382 1.00 0.00 C ATOM 161 CG TRP A 11 -7.014 10.762 10.933 1.00 0.00 C ATOM 162 CD1 TRP A 11 -7.576 11.834 10.304 1.00 0.00 C ATOM 163 CD2 TRP A 11 -8.056 9.789 11.076 1.00 0.00 C ATOM 164 NE1 TRP A 11 -8.901 11.589 10.047 1.00 0.00 N ATOM 165 CE2 TRP A 11 -9.220 10.341 10.510 1.00 0.00 C ATOM 166 CE3 TRP A 11 -8.118 8.505 11.625 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -10.430 9.654 10.479 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -9.320 7.824 11.593 1.00 0.00 C ATOM 169 CH2 TRP A 11 -10.461 8.399 11.023 1.00 0.00 C ATOM 0 H TRP A 11 -5.733 10.918 8.716 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.624 10.154 10.646 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -5.551 9.974 12.252 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.227 11.606 11.703 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.054 12.743 10.046 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -9.544 12.232 9.586 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.242 8.053 12.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.313 10.096 10.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -9.380 6.832 12.015 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.385 7.841 11.012 1.00 0.00 H new ATOM 180 N ILE A 12 -5.608 8.326 8.918 1.00 0.00 N ATOM 181 CA ILE A 12 -6.006 6.965 8.594 1.00 0.00 C ATOM 182 C ILE A 12 -5.249 6.457 7.371 1.00 0.00 C ATOM 183 O ILE A 12 -5.336 7.032 6.288 1.00 0.00 O ATOM 184 CB ILE A 12 -7.535 6.865 8.358 1.00 0.00 C ATOM 185 CG1 ILE A 12 -7.913 5.482 7.815 1.00 0.00 C ATOM 186 CG2 ILE A 12 -8.014 7.967 7.419 1.00 0.00 C ATOM 187 CD1 ILE A 12 -9.400 5.298 7.604 1.00 0.00 C ATOM 0 H ILE A 12 -5.869 9.021 8.219 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.753 6.337 9.448 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.034 7.000 9.317 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.398 5.320 6.868 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.556 4.719 8.507 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.090 7.875 7.269 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.790 8.940 7.856 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.505 7.874 6.460 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.592 4.297 7.219 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.921 5.428 8.553 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.760 6.037 6.888 1.00 0.00 H new ATOM 199 N CYS A 13 -4.495 5.388 7.551 1.00 0.00 N ATOM 200 CA CYS A 13 -3.733 4.810 6.459 1.00 0.00 C ATOM 201 C CYS A 13 -4.062 3.333 6.305 1.00 0.00 C ATOM 202 O CYS A 13 -4.011 2.567 7.270 1.00 0.00 O ATOM 203 CB CYS A 13 -2.231 5.004 6.688 1.00 0.00 C ATOM 204 SG CYS A 13 -1.192 4.413 5.308 1.00 0.00 S ATOM 0 H CYS A 13 -4.394 4.903 8.442 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.008 5.323 5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.032 6.063 6.853 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.941 4.480 7.599 1.00 0.00 H new ATOM 209 N PHE A 14 -4.393 2.936 5.089 1.00 0.00 N ATOM 210 CA PHE A 14 -4.768 1.560 4.805 1.00 0.00 C ATOM 211 C PHE A 14 -4.113 1.100 3.509 1.00 0.00 C ATOM 212 O PHE A 14 -3.851 1.908 2.616 1.00 0.00 O ATOM 213 CB PHE A 14 -6.294 1.427 4.714 1.00 0.00 C ATOM 214 CG PHE A 14 -6.897 2.159 3.549 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.221 1.479 2.388 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.130 3.525 3.610 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.765 2.142 1.309 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.676 4.194 2.532 1.00 0.00 C ATOM 219 CZ PHE A 14 -7.993 3.502 1.380 1.00 0.00 C ATOM 0 H PHE A 14 -4.410 3.552 4.276 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.419 0.925 5.619 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.554 0.371 4.642 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.738 1.802 5.636 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.045 0.415 2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.882 4.070 4.509 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.013 1.598 0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.855 5.258 2.590 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.419 4.024 0.536 1.00 0.00 H new ATOM 229 N CYS A 15 -3.841 -0.189 3.410 1.00 0.00 N ATOM 230 CA CYS A 15 -3.160 -0.729 2.246 1.00 0.00 C ATOM 231 C CYS A 15 -4.078 -1.678 1.480 1.00 0.00 C ATOM 232 O CYS A 15 -4.751 -2.519 2.078 1.00 0.00 O ATOM 233 CB CYS A 15 -1.881 -1.460 2.670 1.00 0.00 C ATOM 234 SG CYS A 15 -0.877 -0.596 3.935 1.00 0.00 S ATOM 0 H CYS A 15 -4.081 -0.881 4.120 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.891 0.099 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.153 -2.443 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.263 -1.622 1.787 1.00 0.00 H new ATOM 239 N VAL A 16 -4.107 -1.541 0.159 1.00 0.00 N ATOM 240 CA VAL A 16 -4.952 -2.387 -0.674 1.00 0.00 C ATOM 241 C VAL A 16 -4.110 -3.298 -1.565 1.00 0.00 C ATOM 242 O VAL A 16 -3.112 -2.871 -2.151 1.00 0.00 O ATOM 243 CB VAL A 16 -5.928 -1.562 -1.550 1.00 0.00 C ATOM 244 CG1 VAL A 16 -6.945 -0.844 -0.682 1.00 0.00 C ATOM 245 CG2 VAL A 16 -5.182 -0.567 -2.426 1.00 0.00 C ATOM 0 H VAL A 16 -3.557 -0.854 -0.356 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.544 -2.997 0.008 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.454 -2.256 -2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.622 -0.270 -1.314 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.516 -1.575 -0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.429 -0.171 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.896 -0.005 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.618 0.121 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.497 -1.103 -3.083 1.00 0.00 H new ATOM 255 N GLY A 17 -4.511 -4.557 -1.641 1.00 0.00 N ATOM 256 CA GLY A 17 -3.810 -5.524 -2.460 1.00 0.00 C ATOM 257 C GLY A 17 -4.671 -6.735 -2.735 1.00 0.00 C ATOM 258 O GLY A 17 -5.483 -7.125 -1.894 1.00 0.00 O ATOM 0 H GLY A 17 -5.320 -4.930 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.517 -5.062 -3.403 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.893 -5.833 -1.958 1.00 0.00 H new ATOM 262 N ARG A 18 -4.511 -7.325 -3.911 1.00 0.00 N ATOM 263 CA ARG A 18 -5.317 -8.471 -4.301 1.00 0.00 C ATOM 264 C ARG A 18 -4.518 -9.419 -5.194 1.00 0.00 C ATOM 265 O ARG A 18 -4.559 -9.272 -6.436 1.00 0.00 O ATOM 266 CB ARG A 18 -6.605 -8.004 -4.995 1.00 0.00 C ATOM 267 CG ARG A 18 -6.385 -6.971 -6.093 1.00 0.00 C ATOM 268 CD ARG A 18 -7.702 -6.481 -6.670 1.00 0.00 C ATOM 269 NE ARG A 18 -8.510 -5.776 -5.673 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.826 -5.587 -5.777 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.486 -6.051 -6.831 1.00 0.00 N ATOM 272 NH2 ARG A 18 -10.480 -4.932 -4.824 1.00 0.00 N ATOM 273 OXT ARG A 18 -3.832 -10.303 -4.646 1.00 0.00 O ATOM 0 H ARG A 18 -3.831 -7.029 -4.611 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.596 -9.022 -3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.108 -8.871 -5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.276 -7.584 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.826 -6.126 -5.692 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.778 -7.406 -6.887 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.504 -5.817 -7.511 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.265 -7.329 -7.059 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.037 -5.407 -4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.987 -6.554 -7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.493 -5.905 -6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.976 -4.574 -4.013 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.487 -4.787 -4.903 1.00 0.00 H new TER 287 ARG A 18