USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -27:sc= 1.24 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -133:sc= 0.843 (180deg=-1.33) USER MOD Single : A 8 LYS NZ :NH3+ -140:sc= -1.79! (180deg=-3.68!) USER MOD Single : A 10 HIS : no HE2:sc= 0.866 K(o=0.87,f=-4.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 2.803 8.642 2.315 1.00 0.00 N ATOM 30 CA LEU A 3 3.747 7.677 2.860 1.00 0.00 C ATOM 31 C LEU A 3 3.367 6.262 2.440 1.00 0.00 C ATOM 32 O LEU A 3 2.202 5.872 2.511 1.00 0.00 O ATOM 33 CB LEU A 3 3.833 7.767 4.395 1.00 0.00 C ATOM 34 CG LEU A 3 2.626 7.231 5.181 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.016 6.961 6.626 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.463 8.210 5.133 1.00 0.00 C ATOM 0 HA LEU A 3 4.730 7.919 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.720 7.224 4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.981 8.812 4.668 1.00 0.00 H new ATOM 0 HG LEU A 3 2.309 6.298 4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.152 6.582 7.171 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.816 6.222 6.655 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.360 7.886 7.089 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.623 7.805 5.697 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.769 9.160 5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.162 8.367 4.097 1.00 0.00 H new ATOM 48 N CYS A 4 4.358 5.506 1.997 1.00 0.00 N ATOM 49 CA CYS A 4 4.142 4.134 1.561 1.00 0.00 C ATOM 50 C CYS A 4 3.965 3.209 2.761 1.00 0.00 C ATOM 51 O CYS A 4 4.646 3.363 3.776 1.00 0.00 O ATOM 52 CB CYS A 4 5.323 3.653 0.719 1.00 0.00 C ATOM 53 SG CYS A 4 5.668 4.661 -0.758 1.00 0.00 S ATOM 0 H CYS A 4 5.326 5.821 1.929 1.00 0.00 H new ATOM 0 HA CYS A 4 3.234 4.110 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.215 3.635 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.133 2.627 0.405 1.00 0.00 H new ATOM 58 N TYR A 5 3.069 2.239 2.639 1.00 0.00 N ATOM 59 CA TYR A 5 2.829 1.287 3.713 1.00 0.00 C ATOM 60 C TYR A 5 2.313 -0.030 3.155 1.00 0.00 C ATOM 61 O TYR A 5 1.949 -0.116 1.985 1.00 0.00 O ATOM 62 CB TYR A 5 1.876 1.855 4.780 1.00 0.00 C ATOM 63 CG TYR A 5 0.661 2.596 4.254 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.222 2.010 3.352 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.391 3.888 4.688 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.336 2.694 2.901 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.717 4.578 4.239 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.578 3.978 3.348 1.00 0.00 C ATOM 69 OH TYR A 5 -2.690 4.662 2.908 1.00 0.00 O ATOM 0 H TYR A 5 2.497 2.091 1.807 1.00 0.00 H new ATOM 0 HA TYR A 5 3.782 1.098 4.208 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.533 1.033 5.408 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.441 2.531 5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.035 1.007 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.061 4.362 5.390 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.014 2.226 2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.907 5.583 4.585 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.949 4.331 2.023 1.00 0.00 H new ATOM 79 N CYS A 6 2.324 -1.058 3.985 1.00 0.00 N ATOM 80 CA CYS A 6 1.890 -2.383 3.568 1.00 0.00 C ATOM 81 C CYS A 6 0.367 -2.500 3.565 1.00 0.00 C ATOM 82 O CYS A 6 -0.280 -2.366 4.605 1.00 0.00 O ATOM 83 CB CYS A 6 2.503 -3.435 4.495 1.00 0.00 C ATOM 84 SG CYS A 6 2.208 -5.157 3.987 1.00 0.00 S ATOM 0 H CYS A 6 2.630 -1.002 4.956 1.00 0.00 H new ATOM 0 HA CYS A 6 2.232 -2.551 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.578 -3.266 4.553 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.103 -3.293 5.499 1.00 0.00 H new ATOM 89 N GLY A 7 -0.187 -2.765 2.391 1.00 0.00 N ATOM 90 CA GLY A 7 -1.617 -2.923 2.245 1.00 0.00 C ATOM 91 C GLY A 7 -2.022 -4.380 2.320 1.00 0.00 C ATOM 92 O GLY A 7 -1.349 -5.249 1.760 1.00 0.00 O ATOM 0 H GLY A 7 0.340 -2.875 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.128 -2.361 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.935 -2.504 1.291 1.00 0.00 H new ATOM 96 N LYS A 8 -3.113 -4.653 3.017 1.00 0.00 N ATOM 97 CA LYS A 8 -3.599 -6.015 3.164 1.00 0.00 C ATOM 98 C LYS A 8 -4.590 -6.360 2.063 1.00 0.00 C ATOM 99 O LYS A 8 -5.652 -5.744 1.961 1.00 0.00 O ATOM 100 CB LYS A 8 -4.262 -6.200 4.531 1.00 0.00 C ATOM 101 CG LYS A 8 -3.344 -5.895 5.705 1.00 0.00 C ATOM 102 CD LYS A 8 -4.044 -6.095 7.046 1.00 0.00 C ATOM 103 CE LYS A 8 -4.124 -7.565 7.448 1.00 0.00 C ATOM 104 NZ LYS A 8 -5.024 -8.358 6.563 1.00 0.00 N ATOM 0 H LYS A 8 -3.679 -3.949 3.490 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.744 -6.687 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.138 -5.554 4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.617 -7.227 4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.466 -6.539 5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.990 -4.867 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.511 -5.539 7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.051 -5.681 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.124 -7.998 7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.478 -7.637 8.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.572 -9.029 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.674 -7.717 6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.454 -8.882 5.868 1.00 0.00 H new ATOM 118 N GLY A 9 -4.251 -7.352 1.254 1.00 0.00 N ATOM 119 CA GLY A 9 -5.128 -7.776 0.179 1.00 0.00 C ATOM 120 C GLY A 9 -5.096 -6.855 -1.026 1.00 0.00 C ATOM 121 O GLY A 9 -5.038 -7.322 -2.162 1.00 0.00 O ATOM 0 H GLY A 9 -3.378 -7.875 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.846 -8.781 -0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.149 -7.834 0.555 1.00 0.00 H new ATOM 125 N HIS A 10 -5.141 -5.548 -0.787 1.00 0.00 N ATOM 126 CA HIS A 10 -5.124 -4.569 -1.867 1.00 0.00 C ATOM 127 C HIS A 10 -4.996 -3.163 -1.306 1.00 0.00 C ATOM 128 O HIS A 10 -5.340 -2.916 -0.151 1.00 0.00 O ATOM 129 CB HIS A 10 -6.397 -4.674 -2.727 1.00 0.00 C ATOM 130 CG HIS A 10 -7.666 -4.306 -2.009 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.015 -3.005 -1.701 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.664 -5.083 -1.524 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.167 -3.000 -1.058 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.583 -4.247 -0.938 1.00 0.00 N ATOM 0 H HIS A 10 -5.190 -5.142 0.148 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.261 -4.782 -2.498 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.286 -4.028 -3.598 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.487 -5.695 -3.097 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.467 -2.177 -1.935 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.726 -6.159 -1.586 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.682 -2.124 -0.692 1.00 0.00 H new ATOM 143 N CYS A 11 -4.520 -2.250 -2.133 1.00 0.00 N ATOM 144 CA CYS A 11 -4.361 -0.863 -1.732 1.00 0.00 C ATOM 145 C CYS A 11 -5.707 -0.146 -1.768 1.00 0.00 C ATOM 146 O CYS A 11 -6.671 -0.639 -2.366 1.00 0.00 O ATOM 147 CB CYS A 11 -3.379 -0.150 -2.663 1.00 0.00 C ATOM 148 SG CYS A 11 -1.789 -1.014 -2.877 1.00 0.00 S ATOM 0 H CYS A 11 -4.235 -2.446 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.969 -0.842 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.847 -0.026 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.187 0.849 -2.273 1.00 0.00 H new ATOM 153 N LYS A 12 -5.762 1.012 -1.138 1.00 0.00 N ATOM 154 CA LYS A 12 -6.971 1.820 -1.103 1.00 0.00 C ATOM 155 C LYS A 12 -7.000 2.733 -2.329 1.00 0.00 C ATOM 156 O LYS A 12 -5.950 3.074 -2.871 1.00 0.00 O ATOM 157 CB LYS A 12 -7.021 2.635 0.200 1.00 0.00 C ATOM 158 CG LYS A 12 -8.240 3.537 0.329 1.00 0.00 C ATOM 159 CD LYS A 12 -8.321 4.212 1.698 1.00 0.00 C ATOM 160 CE LYS A 12 -7.133 5.130 1.972 1.00 0.00 C ATOM 161 NZ LYS A 12 -5.979 4.402 2.570 1.00 0.00 N ATOM 0 H LYS A 12 -4.973 1.420 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.850 1.176 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.001 1.948 1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.122 3.248 0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.208 4.300 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.143 2.950 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.243 4.790 1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.371 3.448 2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.819 5.601 1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.443 5.930 2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.616 4.936 3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.288 3.460 2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.226 4.301 1.859 1.00 0.00 H new ATOM 175 N ARG A 13 -8.198 3.112 -2.771 1.00 0.00 N ATOM 176 CA ARG A 13 -8.350 3.976 -3.942 1.00 0.00 C ATOM 177 C ARG A 13 -7.493 5.236 -3.806 1.00 0.00 C ATOM 178 O ARG A 13 -7.693 6.042 -2.897 1.00 0.00 O ATOM 179 CB ARG A 13 -9.822 4.361 -4.127 1.00 0.00 C ATOM 180 CG ARG A 13 -10.079 5.253 -5.333 1.00 0.00 C ATOM 181 CD ARG A 13 -11.538 5.686 -5.411 1.00 0.00 C ATOM 182 NE ARG A 13 -12.452 4.554 -5.601 1.00 0.00 N ATOM 183 CZ ARG A 13 -12.574 3.863 -6.741 1.00 0.00 C ATOM 184 NH1 ARG A 13 -11.883 4.219 -7.822 1.00 0.00 N ATOM 185 NH2 ARG A 13 -13.405 2.827 -6.804 1.00 0.00 N ATOM 0 H ARG A 13 -9.078 2.835 -2.336 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.012 3.424 -4.819 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.415 3.452 -4.227 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.169 4.872 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.440 6.134 -5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.808 4.720 -6.244 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.806 6.215 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.661 6.390 -6.234 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.034 4.275 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.256 5.023 -7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.981 3.688 -8.687 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.949 2.559 -5.984 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.498 2.300 -7.672 1.00 0.00 H new ATOM 199 N GLY A 14 -6.533 5.386 -4.709 1.00 0.00 N ATOM 200 CA GLY A 14 -5.649 6.534 -4.669 1.00 0.00 C ATOM 201 C GLY A 14 -4.204 6.126 -4.468 1.00 0.00 C ATOM 202 O GLY A 14 -3.283 6.847 -4.862 1.00 0.00 O ATOM 0 H GLY A 14 -6.351 4.732 -5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.742 7.096 -5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.954 7.200 -3.862 1.00 0.00 H new ATOM 206 N GLU A 15 -4.016 4.973 -3.845 1.00 0.00 N ATOM 207 CA GLU A 15 -2.689 4.443 -3.572 1.00 0.00 C ATOM 208 C GLU A 15 -2.168 3.656 -4.766 1.00 0.00 C ATOM 209 O GLU A 15 -2.894 2.856 -5.356 1.00 0.00 O ATOM 210 CB GLU A 15 -2.736 3.532 -2.351 1.00 0.00 C ATOM 211 CG GLU A 15 -3.387 4.176 -1.144 1.00 0.00 C ATOM 212 CD GLU A 15 -3.628 3.197 -0.021 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.374 1.994 -0.207 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.104 3.630 1.044 1.00 0.00 O ATOM 0 H GLU A 15 -4.777 4.379 -3.515 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.018 5.281 -3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.280 2.623 -2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.721 3.233 -2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.754 4.987 -0.784 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.336 4.621 -1.442 1.00 0.00 H new ATOM 221 N ARG A 16 -0.907 3.864 -5.108 1.00 0.00 N ATOM 222 CA ARG A 16 -0.305 3.143 -6.216 1.00 0.00 C ATOM 223 C ARG A 16 0.536 1.994 -5.682 1.00 0.00 C ATOM 224 O ARG A 16 1.344 2.184 -4.775 1.00 0.00 O ATOM 225 CB ARG A 16 0.561 4.071 -7.071 1.00 0.00 C ATOM 226 CG ARG A 16 1.202 3.364 -8.256 1.00 0.00 C ATOM 227 CD ARG A 16 2.130 4.286 -9.031 1.00 0.00 C ATOM 228 NE ARG A 16 2.780 3.599 -10.152 1.00 0.00 N ATOM 229 CZ ARG A 16 2.153 3.210 -11.268 1.00 0.00 C ATOM 230 NH1 ARG A 16 0.863 3.486 -11.449 1.00 0.00 N ATOM 231 NH2 ARG A 16 2.823 2.552 -12.210 1.00 0.00 N ATOM 0 H ARG A 16 -0.285 4.521 -4.638 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.103 2.750 -6.845 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.051 4.896 -7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.343 4.505 -6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.762 2.498 -7.903 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.423 2.990 -8.921 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.563 5.137 -9.408 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.891 4.682 -8.359 1.00 0.00 H new ATOM 0 HE ARG A 16 3.778 3.404 -10.076 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.346 3.997 -10.734 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.392 3.186 -12.303 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.813 2.345 -12.081 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.346 2.255 -13.061 1.00 0.00 H new ATOM 245 N VAL A 17 0.344 0.809 -6.244 1.00 0.00 N ATOM 246 CA VAL A 17 1.095 -0.362 -5.818 1.00 0.00 C ATOM 247 C VAL A 17 2.580 -0.197 -6.151 1.00 0.00 C ATOM 248 O VAL A 17 2.947 0.142 -7.278 1.00 0.00 O ATOM 249 CB VAL A 17 0.539 -1.659 -6.459 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.507 -1.557 -7.978 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.348 -2.872 -6.018 1.00 0.00 C ATOM 0 H VAL A 17 -0.324 0.634 -6.995 1.00 0.00 H new ATOM 0 HA VAL A 17 0.984 -0.451 -4.737 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.486 -1.786 -6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.112 -2.483 -8.397 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.131 -0.724 -8.273 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.517 -1.391 -8.353 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.939 -3.770 -6.481 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.387 -2.747 -6.324 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.298 -2.968 -4.933 1.00 0.00 H new ATOM 261 N ARG A 18 3.423 -0.420 -5.155 1.00 0.00 N ATOM 262 CA ARG A 18 4.861 -0.292 -5.326 1.00 0.00 C ATOM 263 C ARG A 18 5.470 -1.670 -5.576 1.00 0.00 C ATOM 264 O ARG A 18 6.398 -1.821 -6.371 1.00 0.00 O ATOM 265 CB ARG A 18 5.483 0.363 -4.083 1.00 0.00 C ATOM 266 CG ARG A 18 6.795 1.100 -4.345 1.00 0.00 C ATOM 267 CD ARG A 18 7.933 0.147 -4.674 1.00 0.00 C ATOM 268 NE ARG A 18 8.276 -0.718 -3.543 1.00 0.00 N ATOM 269 CZ ARG A 18 9.010 -1.826 -3.650 1.00 0.00 C ATOM 270 NH1 ARG A 18 9.396 -2.255 -4.848 1.00 0.00 N ATOM 271 NH2 ARG A 18 9.336 -2.518 -2.562 1.00 0.00 N ATOM 0 H ARG A 18 3.134 -0.692 -4.215 1.00 0.00 H new ATOM 0 HA ARG A 18 5.070 0.344 -6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.765 1.065 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.657 -0.407 -3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.659 1.799 -5.170 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.060 1.690 -3.468 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.653 -0.469 -5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.811 0.721 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 18 7.933 -0.457 -2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.131 -1.736 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.958 -3.103 -4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.024 -2.201 -1.644 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.898 -3.365 -2.646 1.00 0.00 H new ATOM 285 N GLY A 19 4.936 -2.671 -4.891 1.00 0.00 N ATOM 286 CA GLY A 19 5.425 -4.023 -5.047 1.00 0.00 C ATOM 287 C GLY A 19 4.798 -4.969 -4.048 1.00 0.00 C ATOM 288 O GLY A 19 3.717 -4.698 -3.530 1.00 0.00 O ATOM 0 H GLY A 19 4.169 -2.568 -4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.214 -4.371 -6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.508 -4.033 -4.926 1.00 0.00 H new ATOM 292 N THR A 20 5.474 -6.068 -3.769 1.00 0.00 N ATOM 293 CA THR A 20 4.980 -7.055 -2.826 1.00 0.00 C ATOM 294 C THR A 20 5.436 -6.746 -1.403 1.00 0.00 C ATOM 295 O THR A 20 6.495 -6.151 -1.195 1.00 0.00 O ATOM 296 CB THR A 20 5.447 -8.465 -3.226 1.00 0.00 C ATOM 297 OG1 THR A 20 6.802 -8.411 -3.694 1.00 0.00 O ATOM 298 CG2 THR A 20 4.551 -9.048 -4.309 1.00 0.00 C ATOM 0 H THR A 20 6.375 -6.301 -4.186 1.00 0.00 H new ATOM 0 HA THR A 20 3.891 -7.015 -2.853 1.00 0.00 H new ATOM 0 HB THR A 20 5.388 -9.109 -2.349 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.097 -9.311 -3.946 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.902 -10.045 -4.574 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.527 -9.110 -3.940 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.581 -8.407 -5.190 1.00 0.00 H new ATOM 306 N CYS A 21 4.631 -7.148 -0.430 1.00 0.00 N ATOM 307 CA CYS A 21 4.946 -6.921 0.974 1.00 0.00 C ATOM 308 C CYS A 21 5.052 -8.255 1.709 1.00 0.00 C ATOM 309 O CYS A 21 5.953 -8.461 2.519 1.00 0.00 O ATOM 310 CB CYS A 21 3.879 -6.029 1.616 1.00 0.00 C ATOM 311 SG CYS A 21 4.041 -5.819 3.417 1.00 0.00 S ATOM 0 H CYS A 21 3.749 -7.636 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 21 5.907 -6.411 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.916 -5.047 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.897 -6.449 1.400 1.00 0.00 H new ATOM 316 N GLY A 22 4.136 -9.166 1.406 1.00 0.00 N ATOM 317 CA GLY A 22 4.147 -10.472 2.030 1.00 0.00 C ATOM 318 C GLY A 22 3.006 -11.332 1.533 1.00 0.00 C ATOM 319 O GLY A 22 2.476 -11.088 0.446 1.00 0.00 O ATOM 0 H GLY A 22 3.382 -9.021 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.095 -10.968 1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.076 -10.360 3.112 1.00 0.00 H new ATOM 323 N ILE A 23 2.610 -12.323 2.321 1.00 0.00 N ATOM 324 CA ILE A 23 1.511 -13.195 1.934 1.00 0.00 C ATOM 325 C ILE A 23 0.208 -12.411 1.874 1.00 0.00 C ATOM 326 O ILE A 23 -0.300 -11.943 2.891 1.00 0.00 O ATOM 327 CB ILE A 23 1.356 -14.402 2.883 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.355 -13.953 4.350 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.464 -15.414 2.629 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.118 -15.080 5.334 1.00 0.00 C ATOM 0 H ILE A 23 3.030 -12.541 3.225 1.00 0.00 H new ATOM 0 HA ILE A 23 1.748 -13.586 0.944 1.00 0.00 H new ATOM 0 HB ILE A 23 0.396 -14.877 2.681 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.311 -13.481 4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.584 -13.195 4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.345 -16.261 3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.410 -15.762 1.597 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.432 -14.945 2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.131 -14.685 6.350 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.149 -15.539 5.136 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.903 -15.829 5.226 1.00 0.00 H new ATOM 342 N ARG A 24 -0.301 -12.246 0.655 1.00 0.00 N ATOM 343 CA ARG A 24 -1.526 -11.485 0.405 1.00 0.00 C ATOM 344 C ARG A 24 -1.345 -10.028 0.829 1.00 0.00 C ATOM 345 O ARG A 24 -2.316 -9.320 1.098 1.00 0.00 O ATOM 346 CB ARG A 24 -2.725 -12.105 1.137 1.00 0.00 C ATOM 347 CG ARG A 24 -3.124 -13.482 0.624 1.00 0.00 C ATOM 348 CD ARG A 24 -3.559 -13.431 -0.833 1.00 0.00 C ATOM 349 NE ARG A 24 -4.080 -14.720 -1.308 1.00 0.00 N ATOM 350 CZ ARG A 24 -3.342 -15.823 -1.482 1.00 0.00 C ATOM 351 NH1 ARG A 24 -2.030 -15.798 -1.261 1.00 0.00 N ATOM 352 NH2 ARG A 24 -3.919 -16.949 -1.890 1.00 0.00 N ATOM 0 H ARG A 24 0.123 -12.635 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.728 -11.519 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.490 -12.179 2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.579 -11.434 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.284 -14.168 0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.937 -13.877 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.326 -12.666 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.712 -13.134 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.076 -14.779 -1.520 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.580 -14.934 -0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.474 -16.642 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.923 -16.972 -2.070 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.358 -17.790 -2.023 1.00 0.00 H new ATOM 366 N PHE A 25 -0.090 -9.589 0.883 1.00 0.00 N ATOM 367 CA PHE A 25 0.241 -8.223 1.269 1.00 0.00 C ATOM 368 C PHE A 25 1.044 -7.558 0.161 1.00 0.00 C ATOM 369 O PHE A 25 1.889 -8.197 -0.473 1.00 0.00 O ATOM 370 CB PHE A 25 1.063 -8.193 2.565 1.00 0.00 C ATOM 371 CG PHE A 25 0.285 -8.428 3.839 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.931 -9.090 3.837 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.792 -7.988 5.051 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.624 -9.308 5.011 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.104 -8.201 6.230 1.00 0.00 C ATOM 376 CZ PHE A 25 -1.106 -8.863 6.209 1.00 0.00 C ATOM 0 H PHE A 25 0.721 -10.167 0.662 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.693 -7.686 1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.846 -8.948 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.559 -7.225 2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.344 -9.441 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.740 -7.471 5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.571 -9.827 4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.513 -7.850 7.166 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.646 -9.032 7.129 1.00 0.00 H new ATOM 386 N LEU A 26 0.791 -6.284 -0.066 1.00 0.00 N ATOM 387 CA LEU A 26 1.497 -5.543 -1.102 1.00 0.00 C ATOM 388 C LEU A 26 1.850 -4.146 -0.611 1.00 0.00 C ATOM 389 O LEU A 26 1.141 -3.572 0.205 1.00 0.00 O ATOM 390 CB LEU A 26 0.668 -5.465 -2.397 1.00 0.00 C ATOM 391 CG LEU A 26 -0.616 -4.624 -2.339 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.150 -4.386 -3.742 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.682 -5.303 -1.492 1.00 0.00 C ATOM 0 H LEU A 26 0.102 -5.737 0.451 1.00 0.00 H new ATOM 0 HA LEU A 26 2.419 -6.079 -1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.304 -5.063 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.398 -6.479 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.369 -3.668 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.060 -3.789 -3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.402 -3.855 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.371 -5.343 -4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.579 -4.683 -1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.923 -6.275 -1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.309 -5.437 -0.477 1.00 0.00 H new ATOM 405 N TYR A 27 2.956 -3.611 -1.100 1.00 0.00 N ATOM 406 CA TYR A 27 3.401 -2.285 -0.704 1.00 0.00 C ATOM 407 C TYR A 27 2.605 -1.236 -1.472 1.00 0.00 C ATOM 408 O TYR A 27 2.529 -1.291 -2.699 1.00 0.00 O ATOM 409 CB TYR A 27 4.900 -2.136 -0.979 1.00 0.00 C ATOM 410 CG TYR A 27 5.596 -1.130 -0.090 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.334 -1.082 1.274 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.525 -0.240 -0.611 1.00 0.00 C ATOM 413 CE1 TYR A 27 5.976 -0.173 2.093 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.173 0.670 0.201 1.00 0.00 C ATOM 415 CZ TYR A 27 6.896 0.700 1.552 1.00 0.00 C ATOM 416 OH TYR A 27 7.540 1.606 2.361 1.00 0.00 O ATOM 0 H TYR A 27 3.564 -4.076 -1.774 1.00 0.00 H new ATOM 0 HA TYR A 27 3.233 -2.143 0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.379 -3.107 -0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.040 -1.843 -2.019 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.616 -1.767 1.701 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.745 -0.259 -1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.759 -0.146 3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.894 1.355 -0.220 1.00 0.00 H new ATOM 0 HH TYR A 27 8.156 2.145 1.822 1.00 0.00 H new ATOM 426 N CYS A 28 1.997 -0.304 -0.756 1.00 0.00 N ATOM 427 CA CYS A 28 1.186 0.722 -1.388 1.00 0.00 C ATOM 428 C CYS A 28 1.757 2.109 -1.135 1.00 0.00 C ATOM 429 O CYS A 28 2.169 2.426 -0.020 1.00 0.00 O ATOM 430 CB CYS A 28 -0.248 0.641 -0.861 1.00 0.00 C ATOM 431 SG CYS A 28 -0.995 -1.015 -1.010 1.00 0.00 S ATOM 0 H CYS A 28 2.050 -0.237 0.260 1.00 0.00 H new ATOM 0 HA CYS A 28 1.190 0.548 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.257 0.940 0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.865 1.358 -1.403 1.00 0.00 H new ATOM 436 N CYS A 29 1.776 2.929 -2.176 1.00 0.00 N ATOM 437 CA CYS A 29 2.286 4.286 -2.079 1.00 0.00 C ATOM 438 C CYS A 29 1.229 5.284 -2.540 1.00 0.00 C ATOM 439 O CYS A 29 1.110 5.577 -3.733 1.00 0.00 O ATOM 440 CB CYS A 29 3.555 4.447 -2.918 1.00 0.00 C ATOM 441 SG CYS A 29 4.992 3.516 -2.293 1.00 0.00 S ATOM 0 H CYS A 29 1.441 2.673 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 29 2.530 4.484 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.345 4.126 -3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.814 5.505 -2.964 1.00 0.00 H new ATOM 446 N PRO A 30 0.432 5.804 -1.601 1.00 0.00 N ATOM 447 CA PRO A 30 -0.624 6.761 -1.909 1.00 0.00 C ATOM 448 C PRO A 30 -0.089 8.154 -2.205 1.00 0.00 C ATOM 449 O PRO A 30 0.840 8.632 -1.555 1.00 0.00 O ATOM 450 CB PRO A 30 -1.477 6.788 -0.646 1.00 0.00 C ATOM 451 CG PRO A 30 -0.573 6.350 0.455 1.00 0.00 C ATOM 452 CD PRO A 30 0.492 5.483 -0.164 1.00 0.00 C ATOM 0 HA PRO A 30 -1.171 6.467 -2.805 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.868 7.788 -0.458 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.335 6.122 -0.738 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.127 7.211 0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.128 5.796 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.475 5.702 0.252 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.299 4.426 0.016 1.00 0.00 H new