USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 3 TYR OH : rot 30:sc= 0.835 USER MOD Set 2.2: A 23 LYS NZ :NH3+ -160:sc= 0.196 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.144 (180deg=0.0571) USER MOD Single : A 2 SER OG : rot 160:sc= -0.411 USER MOD Single : A 8 GLN : amide:sc= -0.081 X(o=-0.081,f=-0.27) USER MOD Single : A 10 TYR OH : rot 44:sc= 0.21 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.034 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -139:sc= -0.24 (180deg=-2.19!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.299 -5.044 5.070 1.00 0.00 N ATOM 2 CA CYS A 1 -3.199 -4.117 4.999 1.00 0.00 C ATOM 3 C CYS A 1 -3.570 -2.879 4.196 1.00 0.00 C ATOM 4 O CYS A 1 -3.606 -2.899 2.965 1.00 0.00 O ATOM 5 CB CYS A 1 -1.958 -4.816 4.441 1.00 0.00 C ATOM 6 SG CYS A 1 -1.369 -6.174 5.532 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.936 -6.000 5.261 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.944 -4.759 5.835 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.813 -5.043 4.166 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.964 -3.774 6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.184 -5.219 3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.160 -4.085 4.312 1.00 0.00 H new ATOM 13 N SER A 2 -3.915 -1.824 4.905 1.00 0.00 N ATOM 14 CA SER A 2 -4.224 -0.558 4.306 1.00 0.00 C ATOM 15 C SER A 2 -3.305 0.512 4.887 1.00 0.00 C ATOM 16 O SER A 2 -2.913 0.446 6.055 1.00 0.00 O ATOM 17 CB SER A 2 -5.685 -0.198 4.556 1.00 0.00 C ATOM 18 OG SER A 2 -6.546 -1.224 4.073 1.00 0.00 O ATOM 0 H SER A 2 -3.987 -1.829 5.922 1.00 0.00 H new ATOM 0 HA SER A 2 -4.067 -0.619 3.229 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.851 -0.050 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.922 0.745 4.063 1.00 0.00 H new ATOM 0 HG SER A 2 -7.421 -1.149 4.508 1.00 0.00 H new ATOM 24 N TYR A 3 -2.966 1.457 4.079 1.00 0.00 N ATOM 25 CA TYR A 3 -2.083 2.545 4.424 1.00 0.00 C ATOM 26 C TYR A 3 -2.843 3.847 4.220 1.00 0.00 C ATOM 27 O TYR A 3 -3.830 3.858 3.526 1.00 0.00 O ATOM 28 CB TYR A 3 -0.836 2.453 3.509 1.00 0.00 C ATOM 29 CG TYR A 3 0.072 3.660 3.501 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.126 4.484 2.386 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.860 3.986 4.591 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.934 5.587 2.355 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.674 5.096 4.565 1.00 0.00 C ATOM 34 CZ TYR A 3 1.707 5.893 3.447 1.00 0.00 C ATOM 35 OH TYR A 3 2.530 6.988 3.417 1.00 0.00 O ATOM 0 H TYR A 3 -3.304 1.505 3.118 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.753 2.499 5.462 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.251 1.585 3.813 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.172 2.269 2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.482 4.250 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.836 3.362 5.472 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.964 6.214 1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.285 5.339 5.422 1.00 0.00 H new ATOM 0 HH TYR A 3 2.142 7.673 2.833 1.00 0.00 H new ATOM 45 N THR A 4 -2.432 4.913 4.835 1.00 0.00 N ATOM 46 CA THR A 4 -3.102 6.162 4.625 1.00 0.00 C ATOM 47 C THR A 4 -2.125 7.217 4.110 1.00 0.00 C ATOM 48 O THR A 4 -1.147 7.568 4.773 1.00 0.00 O ATOM 49 CB THR A 4 -3.848 6.634 5.895 1.00 0.00 C ATOM 50 OG1 THR A 4 -4.783 5.606 6.295 1.00 0.00 O ATOM 51 CG2 THR A 4 -4.623 7.918 5.629 1.00 0.00 C ATOM 0 H THR A 4 -1.643 4.946 5.481 1.00 0.00 H new ATOM 0 HA THR A 4 -3.862 6.011 3.858 1.00 0.00 H new ATOM 0 HB THR A 4 -3.114 6.823 6.679 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.261 5.894 7.101 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.138 8.227 6.539 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.932 8.702 5.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.354 7.745 4.839 1.00 0.00 H new ATOM 59 N CYS A 5 -2.378 7.682 2.924 1.00 0.00 N ATOM 60 CA CYS A 5 -1.553 8.665 2.302 1.00 0.00 C ATOM 61 C CYS A 5 -2.279 9.985 2.375 1.00 0.00 C ATOM 62 O CYS A 5 -3.329 10.154 1.738 1.00 0.00 O ATOM 63 CB CYS A 5 -1.267 8.295 0.851 1.00 0.00 C ATOM 64 SG CYS A 5 -0.088 9.414 0.042 1.00 0.00 S ATOM 0 H CYS A 5 -3.172 7.384 2.357 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.594 8.727 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.876 7.278 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.202 8.298 0.292 1.00 0.00 H new ATOM 83 N PRO A 7 -4.906 12.326 3.477 1.00 0.00 N ATOM 84 CA PRO A 7 -6.216 12.044 4.009 1.00 0.00 C ATOM 85 C PRO A 7 -6.864 10.809 3.353 1.00 0.00 C ATOM 86 O PRO A 7 -7.956 10.390 3.741 1.00 0.00 O ATOM 87 CB PRO A 7 -6.986 13.306 3.636 1.00 0.00 C ATOM 88 CG PRO A 7 -6.370 13.771 2.341 1.00 0.00 C ATOM 89 CD PRO A 7 -4.982 13.170 2.266 1.00 0.00 C ATOM 0 HA PRO A 7 -6.199 11.816 5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.049 13.098 3.515 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.896 14.067 4.411 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.974 13.453 1.491 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.321 14.859 2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.848 12.582 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.211 13.940 2.264 1.00 0.00 H new ATOM 97 N GLN A 8 -6.187 10.216 2.391 1.00 0.00 N ATOM 98 CA GLN A 8 -6.760 9.136 1.621 1.00 0.00 C ATOM 99 C GLN A 8 -6.194 7.799 2.037 1.00 0.00 C ATOM 100 O GLN A 8 -4.980 7.634 2.156 1.00 0.00 O ATOM 101 CB GLN A 8 -6.544 9.370 0.125 1.00 0.00 C ATOM 102 CG GLN A 8 -7.189 10.649 -0.400 1.00 0.00 C ATOM 103 CD GLN A 8 -8.690 10.687 -0.171 1.00 0.00 C ATOM 104 OE1 GLN A 8 -9.170 11.174 0.853 1.00 0.00 O ATOM 105 NE2 GLN A 8 -9.440 10.179 -1.109 1.00 0.00 N ATOM 0 H GLN A 8 -5.235 10.467 2.124 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.831 9.118 1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.473 9.406 -0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.944 8.520 -0.427 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.730 11.509 0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.986 10.741 -1.467 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.012 9.783 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -10.455 10.178 -1.006 1.00 0.00 H new ATOM 114 N THR A 9 -7.053 6.859 2.259 1.00 0.00 N ATOM 115 CA THR A 9 -6.643 5.560 2.675 1.00 0.00 C ATOM 116 C THR A 9 -6.396 4.665 1.473 1.00 0.00 C ATOM 117 O THR A 9 -7.308 4.295 0.731 1.00 0.00 O ATOM 118 CB THR A 9 -7.657 4.952 3.664 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.826 5.873 4.767 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.170 3.612 4.207 1.00 0.00 C ATOM 0 H THR A 9 -8.062 6.971 2.156 1.00 0.00 H new ATOM 0 HA THR A 9 -5.697 5.647 3.209 1.00 0.00 H new ATOM 0 HB THR A 9 -8.599 4.785 3.142 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.470 5.503 5.406 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.908 3.211 4.901 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.031 2.914 3.382 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.222 3.753 4.727 1.00 0.00 H new ATOM 128 N TYR A 10 -5.149 4.372 1.302 1.00 0.00 N ATOM 129 CA TYR A 10 -4.630 3.538 0.283 1.00 0.00 C ATOM 130 C TYR A 10 -4.819 2.093 0.716 1.00 0.00 C ATOM 131 O TYR A 10 -4.091 1.572 1.574 1.00 0.00 O ATOM 132 CB TYR A 10 -3.145 3.870 0.128 1.00 0.00 C ATOM 133 CG TYR A 10 -2.413 3.064 -0.898 1.00 0.00 C ATOM 134 CD1 TYR A 10 -1.756 1.907 -0.541 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.369 3.466 -2.209 1.00 0.00 C ATOM 136 CE1 TYR A 10 -1.069 1.164 -1.465 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.688 2.731 -3.153 1.00 0.00 C ATOM 138 CZ TYR A 10 -1.037 1.573 -2.775 1.00 0.00 C ATOM 139 OH TYR A 10 -0.333 0.841 -3.698 1.00 0.00 O ATOM 0 H TYR A 10 -4.421 4.737 1.916 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.136 3.690 -0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.050 4.925 -0.128 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.656 3.731 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.783 1.579 0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.876 4.372 -2.505 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.556 0.262 -1.165 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.663 3.058 -4.182 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.511 -0.113 -3.564 1.00 0.00 H new ATOM 149 N THR A 11 -5.815 1.495 0.202 1.00 0.00 N ATOM 150 CA THR A 11 -6.131 0.142 0.499 1.00 0.00 C ATOM 151 C THR A 11 -5.447 -0.776 -0.505 1.00 0.00 C ATOM 152 O THR A 11 -5.274 -0.403 -1.682 1.00 0.00 O ATOM 153 CB THR A 11 -7.658 -0.037 0.474 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.192 0.638 -0.679 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.292 0.544 1.728 1.00 0.00 C ATOM 0 H THR A 11 -6.457 1.936 -0.456 1.00 0.00 H new ATOM 0 HA THR A 11 -5.770 -0.120 1.493 1.00 0.00 H new ATOM 0 HB THR A 11 -7.884 -1.102 0.430 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.165 0.526 -0.702 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.372 0.405 1.687 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.894 0.036 2.606 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.065 1.608 1.791 1.00 0.00 H new ATOM 163 N PHE A 12 -5.017 -1.936 -0.062 1.00 0.00 N ATOM 164 CA PHE A 12 -4.363 -2.850 -0.950 1.00 0.00 C ATOM 165 C PHE A 12 -5.033 -4.219 -0.833 1.00 0.00 C ATOM 166 O PHE A 12 -5.305 -4.677 0.283 1.00 0.00 O ATOM 167 CB PHE A 12 -2.874 -2.955 -0.614 1.00 0.00 C ATOM 168 CG PHE A 12 -2.027 -3.312 -1.801 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.768 -4.625 -2.120 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.498 -2.319 -2.604 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.998 -4.950 -3.213 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.724 -2.635 -3.700 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.473 -3.953 -4.005 1.00 0.00 C ATOM 0 H PHE A 12 -5.110 -2.260 0.901 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.450 -2.486 -1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.532 -2.005 -0.204 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.735 -3.706 0.163 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.175 -5.412 -1.503 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.693 -1.283 -2.370 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.805 -5.986 -3.450 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.315 -1.849 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.134 -4.205 -4.862 1.00 0.00 H new ATOM 183 N PRO A 13 -5.347 -4.862 -1.964 1.00 0.00 N ATOM 184 CA PRO A 13 -5.997 -6.184 -1.988 1.00 0.00 C ATOM 185 C PRO A 13 -5.182 -7.296 -1.283 1.00 0.00 C ATOM 186 O PRO A 13 -5.637 -7.886 -0.305 1.00 0.00 O ATOM 187 CB PRO A 13 -6.143 -6.487 -3.489 1.00 0.00 C ATOM 188 CG PRO A 13 -5.194 -5.558 -4.167 1.00 0.00 C ATOM 189 CD PRO A 13 -5.147 -4.332 -3.326 1.00 0.00 C ATOM 0 HA PRO A 13 -6.941 -6.165 -1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.900 -7.527 -3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.166 -6.321 -3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.205 -6.008 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.531 -5.325 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.194 -3.812 -3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.926 -3.622 -3.602 1.00 0.00 H new ATOM 197 N THR A 14 -3.985 -7.554 -1.761 1.00 0.00 N ATOM 198 CA THR A 14 -3.166 -8.613 -1.225 1.00 0.00 C ATOM 199 C THR A 14 -2.032 -8.052 -0.389 1.00 0.00 C ATOM 200 O THR A 14 -1.182 -7.316 -0.885 1.00 0.00 O ATOM 201 CB THR A 14 -2.621 -9.505 -2.360 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.099 -8.686 -3.434 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.711 -10.402 -2.902 1.00 0.00 C ATOM 0 H THR A 14 -3.555 -7.037 -2.528 1.00 0.00 H new ATOM 0 HA THR A 14 -3.789 -9.228 -0.575 1.00 0.00 H new ATOM 0 HB THR A 14 -1.821 -10.122 -1.951 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.755 -9.263 -4.147 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.307 -11.023 -3.701 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.089 -11.040 -2.103 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.524 -9.791 -3.293 1.00 0.00 H new ATOM 211 N CYS A 15 -1.994 -8.403 0.869 1.00 0.00 N ATOM 212 CA CYS A 15 -0.980 -7.867 1.756 1.00 0.00 C ATOM 213 C CYS A 15 0.396 -8.449 1.425 1.00 0.00 C ATOM 214 O CYS A 15 1.434 -7.822 1.675 1.00 0.00 O ATOM 215 CB CYS A 15 -1.333 -8.114 3.212 1.00 0.00 C ATOM 216 SG CYS A 15 -0.181 -7.322 4.372 1.00 0.00 S ATOM 0 H CYS A 15 -2.647 -9.053 1.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.941 -6.789 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.341 -7.745 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.346 -9.188 3.399 1.00 0.00 H new ATOM 221 N GLU A 16 0.381 -9.610 0.800 1.00 0.00 N ATOM 222 CA GLU A 16 1.584 -10.321 0.395 1.00 0.00 C ATOM 223 C GLU A 16 2.330 -9.479 -0.610 1.00 0.00 C ATOM 224 O GLU A 16 3.556 -9.364 -0.572 1.00 0.00 O ATOM 225 CB GLU A 16 1.232 -11.677 -0.257 1.00 0.00 C ATOM 226 CG GLU A 16 0.454 -12.670 0.620 1.00 0.00 C ATOM 227 CD GLU A 16 -0.892 -12.150 1.062 1.00 0.00 C ATOM 228 OE1 GLU A 16 -1.160 -12.107 2.276 1.00 0.00 O ATOM 229 OE2 GLU A 16 -1.670 -11.694 0.214 1.00 0.00 O ATOM 0 H GLU A 16 -0.481 -10.096 0.554 1.00 0.00 H new ATOM 0 HA GLU A 16 2.195 -10.506 1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.647 -11.483 -1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.158 -12.155 -0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.313 -13.599 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.050 -12.910 1.501 1.00 0.00 H new ATOM 236 N GLU A 17 1.580 -8.863 -1.487 1.00 0.00 N ATOM 237 CA GLU A 17 2.145 -8.031 -2.491 1.00 0.00 C ATOM 238 C GLU A 17 2.314 -6.607 -1.970 1.00 0.00 C ATOM 239 O GLU A 17 3.221 -5.933 -2.365 1.00 0.00 O ATOM 240 CB GLU A 17 1.323 -8.087 -3.789 1.00 0.00 C ATOM 241 CG GLU A 17 1.884 -7.230 -4.913 1.00 0.00 C ATOM 242 CD GLU A 17 1.177 -7.428 -6.222 1.00 0.00 C ATOM 243 OE1 GLU A 17 0.064 -6.906 -6.406 1.00 0.00 O ATOM 244 OE2 GLU A 17 1.749 -8.080 -7.121 1.00 0.00 O ATOM 0 H GLU A 17 0.563 -8.931 -1.517 1.00 0.00 H new ATOM 0 HA GLU A 17 3.138 -8.407 -2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.268 -9.122 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.303 -7.766 -3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.817 -6.180 -4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.942 -7.459 -5.041 1.00 0.00 H new ATOM 251 N ALA A 18 1.462 -6.189 -1.035 1.00 0.00 N ATOM 252 CA ALA A 18 1.524 -4.831 -0.440 1.00 0.00 C ATOM 253 C ALA A 18 2.882 -4.549 0.201 1.00 0.00 C ATOM 254 O ALA A 18 3.388 -3.430 0.154 1.00 0.00 O ATOM 255 CB ALA A 18 0.428 -4.650 0.596 1.00 0.00 C ATOM 0 H ALA A 18 0.710 -6.769 -0.663 1.00 0.00 H new ATOM 0 HA ALA A 18 1.378 -4.121 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.491 -3.648 1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.545 -4.784 0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.551 -5.388 1.389 1.00 0.00 H new ATOM 261 N LYS A 19 3.472 -5.569 0.781 1.00 0.00 N ATOM 262 CA LYS A 19 4.766 -5.428 1.411 1.00 0.00 C ATOM 263 C LYS A 19 5.920 -5.516 0.402 1.00 0.00 C ATOM 264 O LYS A 19 7.083 -5.315 0.752 1.00 0.00 O ATOM 265 CB LYS A 19 4.923 -6.423 2.553 1.00 0.00 C ATOM 266 CG LYS A 19 4.703 -7.856 2.154 1.00 0.00 C ATOM 267 CD LYS A 19 4.729 -8.783 3.348 1.00 0.00 C ATOM 268 CE LYS A 19 3.622 -8.467 4.366 1.00 0.00 C ATOM 269 NZ LYS A 19 3.595 -9.440 5.485 1.00 0.00 N ATOM 0 H LYS A 19 3.076 -6.508 0.830 1.00 0.00 H new ATOM 0 HA LYS A 19 4.816 -4.426 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.924 -6.323 2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.219 -6.165 3.344 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.744 -7.948 1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.473 -8.157 1.443 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.620 -9.812 3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.700 -8.711 3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.772 -7.463 4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.656 -8.469 3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.833 -9.187 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.426 -10.395 5.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.507 -9.421 5.984 1.00 0.00 H new ATOM 283 N LYS A 20 5.598 -5.801 -0.845 1.00 0.00 N ATOM 284 CA LYS A 20 6.588 -5.858 -1.908 1.00 0.00 C ATOM 285 C LYS A 20 6.393 -4.645 -2.830 1.00 0.00 C ATOM 286 O LYS A 20 7.349 -3.966 -3.215 1.00 0.00 O ATOM 287 CB LYS A 20 6.475 -7.180 -2.688 1.00 0.00 C ATOM 288 CG LYS A 20 7.509 -7.350 -3.797 1.00 0.00 C ATOM 289 CD LYS A 20 8.936 -7.328 -3.259 1.00 0.00 C ATOM 290 CE LYS A 20 9.954 -7.411 -4.386 1.00 0.00 C ATOM 291 NZ LYS A 20 11.344 -7.415 -3.885 1.00 0.00 N ATOM 0 H LYS A 20 4.646 -5.999 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 20 7.590 -5.824 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.572 -8.010 -1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.478 -7.246 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.332 -8.292 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.387 -6.554 -4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.097 -6.414 -2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.081 -8.163 -2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.777 -8.316 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.816 -6.566 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.002 -7.473 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.524 -6.540 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.486 -8.235 -3.261 1.00 0.00 H new ATOM 305 N MET A 21 5.155 -4.380 -3.175 1.00 0.00 N ATOM 306 CA MET A 21 4.781 -3.210 -3.921 1.00 0.00 C ATOM 307 C MET A 21 4.635 -2.090 -2.918 1.00 0.00 C ATOM 308 O MET A 21 3.550 -1.812 -2.407 1.00 0.00 O ATOM 309 CB MET A 21 3.470 -3.437 -4.705 1.00 0.00 C ATOM 310 CG MET A 21 2.904 -2.234 -5.505 1.00 0.00 C ATOM 311 SD MET A 21 3.853 -1.735 -6.992 1.00 0.00 S ATOM 312 CE MET A 21 5.257 -0.831 -6.316 1.00 0.00 C ATOM 0 H MET A 21 4.368 -4.985 -2.939 1.00 0.00 H new ATOM 0 HA MET A 21 5.538 -2.967 -4.667 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.631 -4.260 -5.401 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.706 -3.762 -3.999 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.886 -2.475 -5.813 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.840 -1.376 -4.835 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.454 0.048 -6.930 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.031 -0.518 -5.297 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.136 -1.475 -6.312 1.00 0.00 H new ATOM 322 N LYS A 22 5.768 -1.555 -2.565 1.00 0.00 N ATOM 323 CA LYS A 22 5.895 -0.515 -1.577 1.00 0.00 C ATOM 324 C LYS A 22 5.146 0.761 -1.932 1.00 0.00 C ATOM 325 O LYS A 22 4.776 0.993 -3.105 1.00 0.00 O ATOM 326 CB LYS A 22 7.364 -0.281 -1.234 1.00 0.00 C ATOM 327 CG LYS A 22 8.290 -0.194 -2.432 1.00 0.00 C ATOM 328 CD LYS A 22 9.729 -0.123 -1.986 1.00 0.00 C ATOM 329 CE LYS A 22 10.670 -0.223 -3.160 1.00 0.00 C ATOM 330 NZ LYS A 22 12.082 -0.253 -2.742 1.00 0.00 N ATOM 0 H LYS A 22 6.661 -1.838 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 22 5.398 -0.866 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.446 0.643 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.705 -1.089 -0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.145 -1.063 -3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.044 0.686 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.902 0.814 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.934 -0.930 -1.282 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.443 -1.124 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.508 0.625 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.691 -0.322 -3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.308 0.618 -2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.245 -1.076 -2.128 1.00 0.00 H new ATOM 344 N LYS A 23 4.941 1.578 -0.926 1.00 0.00 N ATOM 345 CA LYS A 23 4.104 2.750 -1.029 1.00 0.00 C ATOM 346 C LYS A 23 4.650 3.810 -1.976 1.00 0.00 C ATOM 347 O LYS A 23 5.848 3.845 -2.313 1.00 0.00 O ATOM 348 CB LYS A 23 3.836 3.368 0.354 1.00 0.00 C ATOM 349 CG LYS A 23 5.058 3.971 1.043 1.00 0.00 C ATOM 350 CD LYS A 23 4.660 4.600 2.364 1.00 0.00 C ATOM 351 CE LYS A 23 5.810 5.330 3.033 1.00 0.00 C ATOM 352 NZ LYS A 23 5.389 5.942 4.313 1.00 0.00 N ATOM 0 H LYS A 23 5.355 1.446 -0.003 1.00 0.00 H new ATOM 0 HA LYS A 23 3.165 2.398 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.079 4.145 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.415 2.600 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.807 3.198 1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.514 4.722 0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.839 5.298 2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.288 3.825 3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.629 4.634 3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.190 6.104 2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.058 6.694 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.437 6.347 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.375 5.216 5.057 1.00 0.00 H new ATOM 366 N ARG A 24 3.753 4.644 -2.396 1.00 0.00 N ATOM 367 CA ARG A 24 4.014 5.772 -3.229 1.00 0.00 C ATOM 368 C ARG A 24 3.182 6.900 -2.677 1.00 0.00 C ATOM 369 O ARG A 24 2.007 7.044 -2.998 1.00 0.00 O ATOM 370 CB ARG A 24 3.671 5.442 -4.698 1.00 0.00 C ATOM 371 CG ARG A 24 3.718 6.598 -5.720 1.00 0.00 C ATOM 372 CD ARG A 24 5.037 7.372 -5.733 1.00 0.00 C ATOM 373 NE ARG A 24 5.079 8.429 -4.702 1.00 0.00 N ATOM 374 CZ ARG A 24 6.183 9.060 -4.283 1.00 0.00 C ATOM 375 NH1 ARG A 24 7.359 8.751 -4.798 1.00 0.00 N ATOM 376 NH2 ARG A 24 6.097 10.015 -3.365 1.00 0.00 N ATOM 0 H ARG A 24 2.767 4.550 -2.154 1.00 0.00 H new ATOM 0 HA ARG A 24 5.067 6.053 -3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.357 4.666 -5.037 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.669 5.014 -4.721 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.537 6.194 -6.716 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.905 7.291 -5.504 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.863 6.679 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.182 7.821 -6.716 1.00 0.00 H new ATOM 0 HE ARG A 24 4.194 8.701 -4.274 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.428 8.030 -5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.199 9.233 -4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.188 10.269 -2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.939 10.494 -3.047 1.00 0.00 H new ATOM 390 N CYS A 25 3.766 7.637 -1.789 1.00 0.00 N ATOM 391 CA CYS A 25 3.056 8.667 -1.107 1.00 0.00 C ATOM 392 C CYS A 25 3.931 9.890 -0.991 1.00 0.00 C ATOM 393 O CYS A 25 4.663 10.026 0.013 1.00 0.00 O ATOM 394 CB CYS A 25 2.634 8.155 0.269 1.00 0.00 C ATOM 395 SG CYS A 25 1.563 9.283 1.206 1.00 0.00 S ATOM 396 OXT CYS A 25 3.937 10.707 -1.934 1.00 0.00 O ATOM 0 H CYS A 25 4.745 7.542 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 25 2.161 8.943 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.116 7.204 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.530 7.955 0.857 1.00 0.00 H new