USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 SER OG : rot 180:sc= -0.139 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 94:sc= 0.0872 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0671 USER MOD Single : A 18 CYS SG : rot 170:sc= -0.0129 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.193 USER MOD Single : A 28 CYS SG : rot 180:sc= -1.28 USER MOD Single : A 30 MET CE :methyl -177:sc= 0 (180deg=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.942 8.754 -2.338 1.00 0.00 N ATOM 2 CA ALA A 1 -4.533 9.226 -2.321 1.00 0.00 C ATOM 3 C ALA A 1 -4.019 9.366 -0.890 1.00 0.00 C ATOM 4 O ALA A 1 -3.759 10.472 -0.418 1.00 0.00 O ATOM 5 CB ALA A 1 -4.415 10.554 -3.056 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.267 8.667 -3.322 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.003 7.827 -1.870 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.543 9.437 -1.834 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.919 8.483 -2.830 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.378 10.890 -3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.736 10.427 -4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.046 11.297 -2.568 1.00 0.00 H new ATOM 11 N ILE A 2 -3.875 8.234 -0.206 1.00 0.00 N ATOM 12 CA ILE A 2 -3.392 8.230 1.170 1.00 0.00 C ATOM 13 C ILE A 2 -1.868 8.175 1.213 1.00 0.00 C ATOM 14 O ILE A 2 -1.243 7.447 0.443 1.00 0.00 O ATOM 15 CB ILE A 2 -3.957 7.038 1.972 1.00 0.00 C ATOM 16 CG1 ILE A 2 -5.289 6.571 1.377 1.00 0.00 C ATOM 17 CG2 ILE A 2 -4.134 7.422 3.433 1.00 0.00 C ATOM 18 CD1 ILE A 2 -5.588 5.111 1.638 1.00 0.00 C ATOM 0 H ILE A 2 -4.086 7.310 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.739 9.157 1.626 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.247 6.213 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.095 7.178 1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.278 6.745 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.533 6.572 3.987 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.170 7.709 3.853 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.826 8.261 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.546 4.850 1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.802 4.495 1.201 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.632 4.935 2.713 1.00 0.00 H new ATOM 30 N GLN A 3 -1.277 8.953 2.115 1.00 0.00 N ATOM 31 CA GLN A 3 0.174 8.993 2.255 1.00 0.00 C ATOM 32 C GLN A 3 0.642 8.095 3.396 1.00 0.00 C ATOM 33 O GLN A 3 0.364 8.361 4.566 1.00 0.00 O ATOM 34 CB GLN A 3 0.646 10.431 2.490 1.00 0.00 C ATOM 35 CG GLN A 3 -0.148 11.166 3.558 1.00 0.00 C ATOM 36 CD GLN A 3 0.164 12.650 3.601 1.00 0.00 C ATOM 37 OE1 GLN A 3 0.938 13.158 2.790 1.00 0.00 O ATOM 38 NE2 GLN A 3 -0.439 13.353 4.551 1.00 0.00 N ATOM 0 H GLN A 3 -1.780 9.563 2.759 1.00 0.00 H new ATOM 0 HA GLN A 3 0.611 8.622 1.328 1.00 0.00 H new ATOM 0 HB2 GLN A 3 1.698 10.417 2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.578 10.984 1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.213 11.028 3.373 1.00 0.00 H new ATOM 0 HG3 GLN A 3 0.066 10.725 4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.073 12.891 5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.268 14.356 4.630 1.00 0.00 H new ATOM 47 N CYS A 4 1.357 7.029 3.047 1.00 0.00 N ATOM 48 CA CYS A 4 1.867 6.090 4.040 1.00 0.00 C ATOM 49 C CYS A 4 3.063 6.683 4.783 1.00 0.00 C ATOM 50 O CYS A 4 3.815 7.481 4.223 1.00 0.00 O ATOM 51 CB CYS A 4 2.272 4.777 3.368 1.00 0.00 C ATOM 52 SG CYS A 4 1.341 3.324 3.953 1.00 0.00 S ATOM 0 H CYS A 4 1.596 6.794 2.084 1.00 0.00 H new ATOM 0 HA CYS A 4 1.073 5.893 4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.133 4.875 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.335 4.607 3.538 1.00 0.00 H new ATOM 57 N PRO A 5 3.261 6.299 6.059 1.00 0.00 N ATOM 58 CA PRO A 5 4.377 6.798 6.868 1.00 0.00 C ATOM 59 C PRO A 5 5.731 6.419 6.274 1.00 0.00 C ATOM 60 O PRO A 5 6.736 7.088 6.514 1.00 0.00 O ATOM 61 CB PRO A 5 4.178 6.121 8.229 1.00 0.00 C ATOM 62 CG PRO A 5 3.304 4.945 7.953 1.00 0.00 C ATOM 63 CD PRO A 5 2.420 5.349 6.809 1.00 0.00 C ATOM 0 HA PRO A 5 4.381 7.887 6.924 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.131 5.812 8.659 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.712 6.800 8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.899 4.068 7.696 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.712 4.683 8.830 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.135 4.493 6.198 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.497 5.814 7.157 1.00 0.00 H new ATOM 71 N ASP A 6 5.745 5.342 5.494 1.00 0.00 N ATOM 72 CA ASP A 6 6.971 4.870 4.859 1.00 0.00 C ATOM 73 C ASP A 6 6.815 4.844 3.340 1.00 0.00 C ATOM 74 O ASP A 6 5.960 5.536 2.787 1.00 0.00 O ATOM 75 CB ASP A 6 7.333 3.476 5.375 1.00 0.00 C ATOM 76 CG ASP A 6 8.483 3.504 6.363 1.00 0.00 C ATOM 77 OD1 ASP A 6 9.233 4.503 6.376 1.00 0.00 O ATOM 78 OD2 ASP A 6 8.636 2.524 7.123 1.00 0.00 O ATOM 0 H ASP A 6 4.920 4.779 5.286 1.00 0.00 H new ATOM 0 HA ASP A 6 7.776 5.560 5.112 1.00 0.00 H new ATOM 0 HB2 ASP A 6 6.460 3.030 5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.598 2.837 4.532 1.00 0.00 H new ATOM 83 N SER A 7 7.644 4.040 2.675 1.00 0.00 N ATOM 84 CA SER A 7 7.598 3.919 1.219 1.00 0.00 C ATOM 85 C SER A 7 7.879 5.261 0.545 1.00 0.00 C ATOM 86 O SER A 7 8.028 6.284 1.214 1.00 0.00 O ATOM 87 CB SER A 7 6.237 3.377 0.775 1.00 0.00 C ATOM 88 OG SER A 7 5.502 4.355 0.060 1.00 0.00 O ATOM 0 H SER A 7 8.356 3.462 3.122 1.00 0.00 H new ATOM 0 HA SER A 7 8.375 3.219 0.913 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.381 2.497 0.148 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.668 3.058 1.648 1.00 0.00 H new ATOM 0 HG SER A 7 4.638 3.981 -0.212 1.00 0.00 H new ATOM 94 N GLN A 8 7.953 5.250 -0.784 1.00 0.00 N ATOM 95 CA GLN A 8 8.219 6.467 -1.545 1.00 0.00 C ATOM 96 C GLN A 8 6.951 6.984 -2.216 1.00 0.00 C ATOM 97 O GLN A 8 6.604 8.159 -2.089 1.00 0.00 O ATOM 98 CB GLN A 8 9.296 6.209 -2.601 1.00 0.00 C ATOM 99 CG GLN A 8 10.565 5.589 -2.041 1.00 0.00 C ATOM 100 CD GLN A 8 10.676 4.108 -2.349 1.00 0.00 C ATOM 101 OE1 GLN A 8 10.296 3.264 -1.537 1.00 0.00 O ATOM 102 NE2 GLN A 8 11.197 3.786 -3.527 1.00 0.00 N ATOM 0 H GLN A 8 7.833 4.413 -1.355 1.00 0.00 H new ATOM 0 HA GLN A 8 8.574 7.226 -0.848 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.889 5.551 -3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.547 7.151 -3.089 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.431 6.108 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.590 5.735 -0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.499 4.519 -4.169 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.296 2.805 -3.790 1.00 0.00 H new ATOM 111 N PHE A 9 6.262 6.101 -2.933 1.00 0.00 N ATOM 112 CA PHE A 9 5.034 6.472 -3.628 1.00 0.00 C ATOM 113 C PHE A 9 3.830 6.385 -2.697 1.00 0.00 C ATOM 114 O PHE A 9 3.964 6.053 -1.519 1.00 0.00 O ATOM 115 CB PHE A 9 4.819 5.569 -4.846 1.00 0.00 C ATOM 116 CG PHE A 9 4.987 4.106 -4.550 1.00 0.00 C ATOM 117 CD1 PHE A 9 3.950 3.375 -3.993 1.00 0.00 C ATOM 118 CD2 PHE A 9 6.181 3.461 -4.828 1.00 0.00 C ATOM 119 CE1 PHE A 9 4.101 2.028 -3.720 1.00 0.00 C ATOM 120 CE2 PHE A 9 6.339 2.115 -4.557 1.00 0.00 C ATOM 121 CZ PHE A 9 5.297 1.399 -4.002 1.00 0.00 C ATOM 0 H PHE A 9 6.533 5.124 -3.048 1.00 0.00 H new ATOM 0 HA PHE A 9 5.135 7.505 -3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.817 5.738 -5.240 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.522 5.855 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.013 3.863 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.999 4.017 -5.262 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.285 1.469 -3.287 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.275 1.624 -4.779 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.418 0.347 -3.789 1.00 0.00 H new ATOM 131 N GLU A 10 2.650 6.686 -3.234 1.00 0.00 N ATOM 132 CA GLU A 10 1.419 6.644 -2.455 1.00 0.00 C ATOM 133 C GLU A 10 0.605 5.397 -2.786 1.00 0.00 C ATOM 134 O GLU A 10 1.005 4.586 -3.623 1.00 0.00 O ATOM 135 CB GLU A 10 0.581 7.896 -2.716 1.00 0.00 C ATOM 136 CG GLU A 10 1.398 9.177 -2.765 1.00 0.00 C ATOM 137 CD GLU A 10 2.047 9.506 -1.436 1.00 0.00 C ATOM 138 OE1 GLU A 10 1.367 10.101 -0.575 1.00 0.00 O ATOM 139 OE2 GLU A 10 3.234 9.164 -1.254 1.00 0.00 O ATOM 0 H GLU A 10 2.522 6.962 -4.208 1.00 0.00 H new ATOM 0 HA GLU A 10 1.690 6.609 -1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.050 7.777 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.174 7.987 -1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.170 9.082 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.753 10.003 -3.065 1.00 0.00 H new ATOM 146 N CYS A 11 -0.540 5.252 -2.125 1.00 0.00 N ATOM 147 CA CYS A 11 -1.412 4.104 -2.348 1.00 0.00 C ATOM 148 C CYS A 11 -2.717 4.531 -3.019 1.00 0.00 C ATOM 149 O CYS A 11 -3.423 5.406 -2.517 1.00 0.00 O ATOM 150 CB CYS A 11 -1.720 3.406 -1.023 1.00 0.00 C ATOM 151 SG CYS A 11 -0.830 1.839 -0.782 1.00 0.00 S ATOM 0 H CYS A 11 -0.885 5.915 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.891 3.410 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.473 4.081 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.792 3.215 -0.966 1.00 0.00 H new ATOM 156 N PRO A 12 -3.059 3.917 -4.168 1.00 0.00 N ATOM 157 CA PRO A 12 -4.281 4.240 -4.900 1.00 0.00 C ATOM 158 C PRO A 12 -5.492 3.475 -4.376 1.00 0.00 C ATOM 159 O PRO A 12 -5.350 2.437 -3.728 1.00 0.00 O ATOM 160 CB PRO A 12 -3.943 3.798 -6.320 1.00 0.00 C ATOM 161 CG PRO A 12 -3.025 2.636 -6.143 1.00 0.00 C ATOM 162 CD PRO A 12 -2.280 2.862 -4.847 1.00 0.00 C ATOM 0 HA PRO A 12 -4.555 5.291 -4.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.840 3.515 -6.871 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.464 4.600 -6.882 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.586 1.702 -6.109 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.331 2.561 -6.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.234 1.952 -4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.252 3.178 -5.027 1.00 0.00 H new ATOM 170 N ASP A 13 -6.684 3.994 -4.665 1.00 0.00 N ATOM 171 CA ASP A 13 -7.928 3.365 -4.230 1.00 0.00 C ATOM 172 C ASP A 13 -7.958 3.185 -2.714 1.00 0.00 C ATOM 173 O ASP A 13 -7.184 3.811 -1.990 1.00 0.00 O ATOM 174 CB ASP A 13 -8.108 2.012 -4.923 1.00 0.00 C ATOM 175 CG ASP A 13 -8.537 2.157 -6.369 1.00 0.00 C ATOM 176 OD1 ASP A 13 -7.797 2.796 -7.147 1.00 0.00 O ATOM 177 OD2 ASP A 13 -9.614 1.632 -6.724 1.00 0.00 O ATOM 0 H ASP A 13 -6.814 4.852 -5.201 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.751 4.023 -4.509 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.171 1.456 -4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.852 1.426 -4.383 1.00 0.00 H new ATOM 182 N PHE A 14 -8.858 2.325 -2.243 1.00 0.00 N ATOM 183 CA PHE A 14 -8.994 2.063 -0.814 1.00 0.00 C ATOM 184 C PHE A 14 -8.204 0.821 -0.411 1.00 0.00 C ATOM 185 O PHE A 14 -8.777 -0.240 -0.162 1.00 0.00 O ATOM 186 CB PHE A 14 -10.470 1.891 -0.437 1.00 0.00 C ATOM 187 CG PHE A 14 -11.328 1.348 -1.548 1.00 0.00 C ATOM 188 CD1 PHE A 14 -11.126 0.067 -2.037 1.00 0.00 C ATOM 189 CD2 PHE A 14 -12.339 2.119 -2.099 1.00 0.00 C ATOM 190 CE1 PHE A 14 -11.914 -0.434 -3.056 1.00 0.00 C ATOM 191 CE2 PHE A 14 -13.131 1.623 -3.118 1.00 0.00 C ATOM 192 CZ PHE A 14 -12.919 0.346 -3.596 1.00 0.00 C ATOM 0 H PHE A 14 -9.504 1.798 -2.831 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.590 2.920 -0.275 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.539 1.223 0.421 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.869 2.856 -0.123 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.343 -0.547 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.510 3.119 -1.728 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.745 -1.433 -3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.915 2.235 -3.540 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.538 -0.043 -4.391 1.00 0.00 H new ATOM 202 N SER A 15 -6.885 0.963 -0.344 1.00 0.00 N ATOM 203 CA SER A 15 -6.015 -0.145 0.032 1.00 0.00 C ATOM 204 C SER A 15 -4.838 0.346 0.866 1.00 0.00 C ATOM 205 O SER A 15 -4.355 1.463 0.677 1.00 0.00 O ATOM 206 CB SER A 15 -5.503 -0.867 -1.217 1.00 0.00 C ATOM 207 OG SER A 15 -5.483 0.000 -2.337 1.00 0.00 O ATOM 0 H SER A 15 -6.395 1.835 -0.545 1.00 0.00 H new ATOM 0 HA SER A 15 -6.598 -0.843 0.633 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.500 -1.251 -1.033 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.139 -1.726 -1.430 1.00 0.00 H new ATOM 0 HG SER A 15 -4.595 0.406 -2.420 1.00 0.00 H new ATOM 213 N THR A 16 -4.380 -0.496 1.788 1.00 0.00 N ATOM 214 CA THR A 16 -3.257 -0.148 2.649 1.00 0.00 C ATOM 215 C THR A 16 -1.933 -0.569 2.018 1.00 0.00 C ATOM 216 O THR A 16 -1.910 -1.329 1.049 1.00 0.00 O ATOM 217 CB THR A 16 -3.388 -0.802 4.040 1.00 0.00 C ATOM 218 OG1 THR A 16 -2.441 -0.223 4.945 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.169 -2.307 3.962 1.00 0.00 C ATOM 0 H THR A 16 -4.770 -1.423 1.957 1.00 0.00 H new ATOM 0 HA THR A 16 -3.271 0.935 2.768 1.00 0.00 H new ATOM 0 HB THR A 16 -4.399 -0.620 4.405 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.532 -0.642 5.826 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.267 -2.741 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.912 -2.749 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.170 -2.510 3.575 1.00 0.00 H new ATOM 227 N CYS A 17 -0.832 -0.072 2.573 1.00 0.00 N ATOM 228 CA CYS A 17 0.494 -0.395 2.061 1.00 0.00 C ATOM 229 C CYS A 17 0.994 -1.715 2.640 1.00 0.00 C ATOM 230 O CYS A 17 1.315 -1.803 3.825 1.00 0.00 O ATOM 231 CB CYS A 17 1.477 0.727 2.393 1.00 0.00 C ATOM 232 SG CYS A 17 0.771 2.399 2.240 1.00 0.00 S ATOM 0 H CYS A 17 -0.832 0.556 3.377 1.00 0.00 H new ATOM 0 HA CYS A 17 0.424 -0.498 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.840 0.589 3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.341 0.647 1.733 1.00 0.00 H new ATOM 237 N CYS A 18 1.052 -2.737 1.793 1.00 0.00 N ATOM 238 CA CYS A 18 1.508 -4.056 2.216 1.00 0.00 C ATOM 239 C CYS A 18 2.925 -4.330 1.723 1.00 0.00 C ATOM 240 O CYS A 18 3.377 -3.742 0.738 1.00 0.00 O ATOM 241 CB CYS A 18 0.556 -5.137 1.698 1.00 0.00 C ATOM 242 SG CYS A 18 0.977 -5.768 0.055 1.00 0.00 S ATOM 0 H CYS A 18 0.789 -2.677 0.809 1.00 0.00 H new ATOM 0 HA CYS A 18 1.514 -4.077 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.549 -5.968 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.456 -4.732 1.672 1.00 0.00 H new ATOM 0 HG CYS A 18 0.253 -6.816 -0.206 1.00 0.00 H new ATOM 248 N VAL A 19 3.617 -5.230 2.413 1.00 0.00 N ATOM 249 CA VAL A 19 4.982 -5.591 2.051 1.00 0.00 C ATOM 250 C VAL A 19 5.001 -6.836 1.173 1.00 0.00 C ATOM 251 O VAL A 19 4.675 -7.934 1.626 1.00 0.00 O ATOM 252 CB VAL A 19 5.846 -5.846 3.300 1.00 0.00 C ATOM 253 CG1 VAL A 19 7.322 -5.875 2.932 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.572 -4.792 4.362 1.00 0.00 C ATOM 0 H VAL A 19 3.254 -5.724 3.228 1.00 0.00 H new ATOM 0 HA VAL A 19 5.398 -4.749 1.498 1.00 0.00 H new ATOM 0 HB VAL A 19 5.580 -6.820 3.712 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.917 -6.056 3.827 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.501 -6.671 2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.607 -4.918 2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.191 -4.988 5.237 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.808 -3.805 3.964 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.520 -4.827 4.646 1.00 0.00 H new ATOM 264 N MET A 20 5.384 -6.659 -0.087 1.00 0.00 N ATOM 265 CA MET A 20 5.443 -7.768 -1.032 1.00 0.00 C ATOM 266 C MET A 20 6.558 -8.741 -0.665 1.00 0.00 C ATOM 267 O MET A 20 7.661 -8.330 -0.304 1.00 0.00 O ATOM 268 CB MET A 20 5.654 -7.241 -2.453 1.00 0.00 C ATOM 269 CG MET A 20 4.557 -6.299 -2.921 1.00 0.00 C ATOM 270 SD MET A 20 3.851 -6.788 -4.506 1.00 0.00 S ATOM 271 CE MET A 20 4.827 -5.794 -5.631 1.00 0.00 C ATOM 0 H MET A 20 5.658 -5.758 -0.478 1.00 0.00 H new ATOM 0 HA MET A 20 4.494 -8.302 -0.986 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.612 -6.723 -2.501 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.714 -8.085 -3.140 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.767 -6.266 -2.171 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.961 -5.290 -3.003 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.508 -5.985 -6.656 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.687 -4.738 -5.399 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.881 -6.053 -5.525 1.00 0.00 H new ATOM 281 N VAL A 21 6.261 -10.034 -0.759 1.00 0.00 N ATOM 282 CA VAL A 21 7.237 -11.070 -0.438 1.00 0.00 C ATOM 283 C VAL A 21 8.408 -11.045 -1.414 1.00 0.00 C ATOM 284 O VAL A 21 9.476 -11.587 -1.132 1.00 0.00 O ATOM 285 CB VAL A 21 6.602 -12.474 -0.452 1.00 0.00 C ATOM 286 CG1 VAL A 21 5.989 -12.798 0.901 1.00 0.00 C ATOM 287 CG2 VAL A 21 5.562 -12.585 -1.558 1.00 0.00 C ATOM 0 H VAL A 21 5.352 -10.389 -1.055 1.00 0.00 H new ATOM 0 HA VAL A 21 7.599 -10.856 0.568 1.00 0.00 H new ATOM 0 HB VAL A 21 7.388 -13.202 -0.653 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.546 -13.793 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.763 -12.769 1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.218 -12.064 1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.127 -13.584 -1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.777 -11.846 -1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.036 -12.404 -2.523 1.00 0.00 H new ATOM 297 N ASP A 22 8.199 -10.408 -2.562 1.00 0.00 N ATOM 298 CA ASP A 22 9.238 -10.309 -3.582 1.00 0.00 C ATOM 299 C ASP A 22 10.286 -9.270 -3.189 1.00 0.00 C ATOM 300 O ASP A 22 11.223 -9.005 -3.942 1.00 0.00 O ATOM 301 CB ASP A 22 8.626 -9.940 -4.934 1.00 0.00 C ATOM 302 CG ASP A 22 7.677 -11.005 -5.452 1.00 0.00 C ATOM 303 OD1 ASP A 22 6.712 -11.340 -4.733 1.00 0.00 O ATOM 304 OD2 ASP A 22 7.899 -11.503 -6.576 1.00 0.00 O ATOM 0 H ASP A 22 7.320 -9.953 -2.809 1.00 0.00 H new ATOM 0 HA ASP A 22 9.723 -11.282 -3.664 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.091 -8.995 -4.841 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.424 -9.785 -5.660 1.00 0.00 H new ATOM 309 N GLY A 23 10.118 -8.686 -2.006 1.00 0.00 N ATOM 310 CA GLY A 23 11.054 -7.683 -1.534 1.00 0.00 C ATOM 311 C GLY A 23 10.786 -6.314 -2.126 1.00 0.00 C ATOM 312 O GLY A 23 11.694 -5.667 -2.649 1.00 0.00 O ATOM 0 H GLY A 23 9.350 -8.890 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.999 -7.622 -0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.069 -7.991 -1.785 1.00 0.00 H new ATOM 316 N SER A 24 9.534 -5.871 -2.044 1.00 0.00 N ATOM 317 CA SER A 24 9.148 -4.568 -2.577 1.00 0.00 C ATOM 318 C SER A 24 7.960 -3.997 -1.812 1.00 0.00 C ATOM 319 O SER A 24 7.441 -4.625 -0.888 1.00 0.00 O ATOM 320 CB SER A 24 8.805 -4.678 -4.064 1.00 0.00 C ATOM 321 OG SER A 24 9.423 -5.811 -4.649 1.00 0.00 O ATOM 0 H SER A 24 8.771 -6.394 -1.614 1.00 0.00 H new ATOM 0 HA SER A 24 9.995 -3.892 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.724 -4.746 -4.187 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.129 -3.775 -4.582 1.00 0.00 H new ATOM 0 HG SER A 24 9.186 -5.859 -5.599 1.00 0.00 H new ATOM 327 N TRP A 25 7.532 -2.800 -2.206 1.00 0.00 N ATOM 328 CA TRP A 25 6.404 -2.139 -1.560 1.00 0.00 C ATOM 329 C TRP A 25 5.173 -2.165 -2.460 1.00 0.00 C ATOM 330 O TRP A 25 5.236 -1.767 -3.624 1.00 0.00 O ATOM 331 CB TRP A 25 6.765 -0.694 -1.211 1.00 0.00 C ATOM 332 CG TRP A 25 7.241 -0.525 0.198 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.509 -0.226 0.605 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.455 -0.645 1.389 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.561 -0.154 1.976 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.312 -0.406 2.480 1.00 0.00 C ATOM 337 CE3 TRP A 25 5.110 -0.929 1.639 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.867 -0.447 3.799 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.668 -0.968 2.949 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.545 -0.726 4.014 1.00 0.00 C ATOM 0 H TRP A 25 7.950 -2.269 -2.970 1.00 0.00 H new ATOM 0 HA TRP A 25 6.173 -2.680 -0.642 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.541 -0.346 -1.893 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.893 -0.060 -1.371 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.349 -0.069 -0.055 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.393 0.053 2.528 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.427 -1.115 0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.541 -0.265 4.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.631 -1.188 3.154 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.170 -0.760 5.026 1.00 0.00 H new ATOM 351 N GLY A 26 4.054 -2.633 -1.915 1.00 0.00 N ATOM 352 CA GLY A 26 2.826 -2.700 -2.686 1.00 0.00 C ATOM 353 C GLY A 26 1.616 -2.254 -1.890 1.00 0.00 C ATOM 354 O GLY A 26 1.737 -1.859 -0.732 1.00 0.00 O ATOM 0 H GLY A 26 3.976 -2.967 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.924 -2.075 -3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.673 -3.722 -3.031 1.00 0.00 H new ATOM 358 N CYS A 27 0.443 -2.321 -2.514 1.00 0.00 N ATOM 359 CA CYS A 27 -0.797 -1.924 -1.857 1.00 0.00 C ATOM 360 C CYS A 27 -1.851 -3.021 -1.974 1.00 0.00 C ATOM 361 O CYS A 27 -2.169 -3.474 -3.073 1.00 0.00 O ATOM 362 CB CYS A 27 -1.334 -0.624 -2.462 1.00 0.00 C ATOM 363 SG CYS A 27 -2.210 0.437 -1.274 1.00 0.00 S ATOM 0 H CYS A 27 0.326 -2.647 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.578 -1.761 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.503 -0.064 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.009 -0.868 -3.282 1.00 0.00 H new ATOM 368 N CYS A 28 -2.387 -3.441 -0.833 1.00 0.00 N ATOM 369 CA CYS A 28 -3.405 -4.484 -0.805 1.00 0.00 C ATOM 370 C CYS A 28 -4.699 -3.964 -0.183 1.00 0.00 C ATOM 371 O CYS A 28 -4.670 -3.277 0.839 1.00 0.00 O ATOM 372 CB CYS A 28 -2.900 -5.697 -0.023 1.00 0.00 C ATOM 373 SG CYS A 28 -3.991 -7.137 -0.107 1.00 0.00 S ATOM 0 H CYS A 28 -2.133 -3.075 0.085 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.612 -4.784 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.917 -5.977 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.770 -5.414 1.021 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.477 -8.112 0.583 1.00 0.00 H new ATOM 379 N PRO A 29 -5.858 -4.285 -0.790 1.00 0.00 N ATOM 380 CA PRO A 29 -7.163 -3.843 -0.285 1.00 0.00 C ATOM 381 C PRO A 29 -7.421 -4.315 1.141 1.00 0.00 C ATOM 382 O PRO A 29 -7.304 -5.503 1.443 1.00 0.00 O ATOM 383 CB PRO A 29 -8.169 -4.484 -1.251 1.00 0.00 C ATOM 384 CG PRO A 29 -7.414 -5.569 -1.941 1.00 0.00 C ATOM 385 CD PRO A 29 -5.991 -5.098 -2.010 1.00 0.00 C ATOM 0 HA PRO A 29 -7.231 -2.756 -0.245 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -9.030 -4.883 -0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.549 -3.754 -1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.489 -6.508 -1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.814 -5.751 -2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.289 -5.932 -2.019 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.802 -4.512 -2.909 1.00 0.00 H new ATOM 393 N MET A 30 -7.774 -3.376 2.014 1.00 0.00 N ATOM 394 CA MET A 30 -8.051 -3.694 3.410 1.00 0.00 C ATOM 395 C MET A 30 -9.369 -4.456 3.541 1.00 0.00 C ATOM 396 O MET A 30 -10.250 -4.336 2.688 1.00 0.00 O ATOM 397 CB MET A 30 -8.103 -2.413 4.246 1.00 0.00 C ATOM 398 CG MET A 30 -6.958 -1.455 3.961 1.00 0.00 C ATOM 399 SD MET A 30 -6.870 -0.103 5.151 1.00 0.00 S ATOM 400 CE MET A 30 -8.266 0.894 4.635 1.00 0.00 C ATOM 0 H MET A 30 -7.875 -2.389 1.779 1.00 0.00 H new ATOM 0 HA MET A 30 -7.246 -4.328 3.781 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.048 -1.904 4.057 1.00 0.00 H new ATOM 0 HB3 MET A 30 -8.090 -2.678 5.303 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.017 -2.006 3.973 1.00 0.00 H new ATOM 0 HG3 MET A 30 -7.074 -1.044 2.958 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.313 1.797 5.243 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.150 1.168 3.586 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.187 0.324 4.761 1.00 0.00 H new ATOM 410 N PRO A 31 -9.526 -5.252 4.615 1.00 0.00 N ATOM 411 CA PRO A 31 -10.747 -6.030 4.847 1.00 0.00 C ATOM 412 C PRO A 31 -11.954 -5.140 5.129 1.00 0.00 C ATOM 413 O PRO A 31 -13.087 -5.616 5.192 1.00 0.00 O ATOM 414 CB PRO A 31 -10.407 -6.878 6.076 1.00 0.00 C ATOM 415 CG PRO A 31 -9.326 -6.125 6.771 1.00 0.00 C ATOM 416 CD PRO A 31 -8.530 -5.456 5.685 1.00 0.00 C ATOM 0 HA PRO A 31 -11.025 -6.620 3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -11.277 -7.007 6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.073 -7.875 5.789 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.742 -5.390 7.460 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.699 -6.795 7.360 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.102 -4.512 6.022 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.701 -6.080 5.350 1.00 0.00 H new