USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 5 GLN : amide:sc= -0.915 X(o=-0.92,f=-0.92) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 116:sc= 0.527 USER MOD Single : A 17 GLN : amide:sc= -0.653 X(o=-0.65,f=-0.26) USER MOD Single : A 25 LYS NZ :NH3+ 138:sc= 0.392 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.815 K(o=0.81,f=-0.85) USER MOD Single : A 28 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.054) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00484) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.860 -5.840 1.975 1.00 0.00 N ATOM 75 CA GLN A 5 -9.142 -5.806 3.399 1.00 0.00 C ATOM 76 C GLN A 5 -7.935 -6.274 4.231 1.00 0.00 C ATOM 77 O GLN A 5 -7.554 -5.594 5.183 1.00 0.00 O ATOM 78 CB GLN A 5 -10.413 -6.611 3.653 1.00 0.00 C ATOM 79 CG GLN A 5 -11.634 -5.756 3.297 1.00 0.00 C ATOM 80 CD GLN A 5 -11.725 -5.402 1.809 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.959 -6.277 0.980 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.526 -4.129 1.455 1.00 0.00 N ATOM 0 HA GLN A 5 -9.316 -4.781 3.727 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.406 -7.522 3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.461 -6.916 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.538 -6.289 3.590 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.604 -4.835 3.879 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.334 -3.425 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.566 -3.861 0.472 1.00 0.00 H new ATOM 91 N ASP A 6 -7.315 -7.410 3.876 1.00 0.00 N ATOM 92 CA ASP A 6 -6.085 -7.879 4.525 1.00 0.00 C ATOM 93 C ASP A 6 -4.949 -6.870 4.374 1.00 0.00 C ATOM 94 O ASP A 6 -4.165 -6.651 5.292 1.00 0.00 O ATOM 95 CB ASP A 6 -5.633 -9.225 3.939 1.00 0.00 C ATOM 96 CG ASP A 6 -5.126 -10.166 5.029 1.00 0.00 C ATOM 97 OD1 ASP A 6 -5.657 -11.264 5.174 1.00 0.00 O ATOM 98 OD2 ASP A 6 -4.089 -9.698 5.785 1.00 0.00 O ATOM 0 H ASP A 6 -7.651 -8.025 3.135 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.315 -7.998 5.584 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.465 -9.692 3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.844 -9.058 3.205 1.00 0.00 H new ATOM 104 N PHE A 7 -4.889 -6.278 3.184 1.00 0.00 N ATOM 105 CA PHE A 7 -4.050 -5.161 2.804 1.00 0.00 C ATOM 106 C PHE A 7 -4.257 -4.073 3.829 1.00 0.00 C ATOM 107 O PHE A 7 -3.317 -3.769 4.538 1.00 0.00 O ATOM 108 CB PHE A 7 -4.455 -4.751 1.387 1.00 0.00 C ATOM 109 CG PHE A 7 -3.903 -3.481 0.775 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.489 -2.228 1.048 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.889 -3.576 -0.192 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.210 -1.134 0.212 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.620 -2.489 -1.037 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.324 -1.288 -0.865 1.00 0.00 C ATOM 0 H PHE A 7 -5.471 -6.595 2.408 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.986 -5.397 2.787 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.186 -5.573 0.723 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.542 -4.671 1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.149 -2.110 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.316 -4.487 -0.285 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.676 -0.178 0.398 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.876 -2.576 -1.815 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.183 -0.478 -1.565 1.00 0.00 H new ATOM 124 N VAL A 8 -5.473 -3.548 3.979 1.00 0.00 N ATOM 125 CA VAL A 8 -5.760 -2.515 4.964 1.00 0.00 C ATOM 126 C VAL A 8 -5.314 -2.914 6.372 1.00 0.00 C ATOM 127 O VAL A 8 -4.778 -2.071 7.093 1.00 0.00 O ATOM 128 CB VAL A 8 -7.247 -2.136 4.871 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.818 -1.546 6.168 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.384 -1.156 3.703 1.00 0.00 C ATOM 0 H VAL A 8 -6.281 -3.828 3.422 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.172 -1.625 4.739 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.834 -3.039 4.706 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.871 -1.303 6.025 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.720 -2.274 6.973 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.269 -0.641 6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.427 -0.858 3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.772 -0.274 3.894 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.050 -1.637 2.784 1.00 0.00 H new ATOM 140 N SER A 9 -5.490 -4.186 6.748 1.00 0.00 N ATOM 141 CA SER A 9 -5.092 -4.656 8.072 1.00 0.00 C ATOM 142 C SER A 9 -3.577 -4.512 8.288 1.00 0.00 C ATOM 143 O SER A 9 -3.136 -4.133 9.371 1.00 0.00 O ATOM 144 CB SER A 9 -5.565 -6.100 8.280 1.00 0.00 C ATOM 145 OG SER A 9 -5.372 -6.487 9.624 1.00 0.00 O ATOM 0 H SER A 9 -5.905 -4.903 6.153 1.00 0.00 H new ATOM 0 HA SER A 9 -5.574 -4.030 8.823 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.619 -6.187 8.017 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.015 -6.769 7.619 1.00 0.00 H new ATOM 0 HG SER A 9 -5.679 -7.410 9.746 1.00 0.00 H new ATOM 151 N VAL A 10 -2.790 -4.807 7.247 1.00 0.00 N ATOM 152 CA VAL A 10 -1.331 -4.834 7.269 1.00 0.00 C ATOM 153 C VAL A 10 -0.729 -3.462 6.927 1.00 0.00 C ATOM 154 O VAL A 10 0.369 -3.133 7.375 1.00 0.00 O ATOM 155 CB VAL A 10 -0.874 -5.918 6.274 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.641 -5.913 6.036 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.280 -7.311 6.777 1.00 0.00 C ATOM 0 H VAL A 10 -3.172 -5.042 6.331 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.977 -5.070 8.273 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.367 -5.687 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.900 -6.699 5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.943 -4.946 5.633 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.158 -6.091 6.979 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.950 -8.066 6.063 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.814 -7.498 7.745 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.364 -7.359 6.881 1.00 0.00 H new ATOM 167 N PHE A 11 -1.422 -2.673 6.099 1.00 0.00 N ATOM 168 CA PHE A 11 -0.925 -1.449 5.504 1.00 0.00 C ATOM 169 C PHE A 11 -1.134 -0.306 6.486 1.00 0.00 C ATOM 170 O PHE A 11 -0.263 0.551 6.623 1.00 0.00 O ATOM 171 CB PHE A 11 -1.611 -1.222 4.142 1.00 0.00 C ATOM 172 CG PHE A 11 -0.960 -1.978 2.987 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.642 -3.344 3.120 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.643 -1.316 1.783 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.001 -4.034 2.085 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.015 -2.016 0.735 1.00 0.00 C ATOM 177 CZ PHE A 11 0.269 -3.386 0.872 1.00 0.00 C ATOM 0 H PHE A 11 -2.380 -2.886 5.821 1.00 0.00 H new ATOM 0 HA PHE A 11 0.145 -1.511 5.304 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.656 -1.524 4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.603 -0.156 3.916 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.896 -3.865 4.031 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.882 -0.270 1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.286 -5.066 2.221 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.249 -1.499 -0.176 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.694 -3.937 0.046 1.00 0.00 H new ATOM 187 N GLY A 12 -2.278 -0.311 7.178 1.00 0.00 N ATOM 188 CA GLY A 12 -2.608 0.701 8.163 1.00 0.00 C ATOM 189 C GLY A 12 -3.172 1.944 7.483 1.00 0.00 C ATOM 190 O GLY A 12 -3.102 3.033 8.050 1.00 0.00 O ATOM 0 H GLY A 12 -2.998 -1.024 7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.336 0.304 8.871 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.718 0.964 8.735 1.00 0.00 H new ATOM 194 N ILE A 13 -3.726 1.783 6.272 1.00 0.00 N ATOM 195 CA ILE A 13 -4.439 2.849 5.570 1.00 0.00 C ATOM 196 C ILE A 13 -5.783 2.294 5.096 1.00 0.00 C ATOM 197 O ILE A 13 -6.194 1.236 5.563 1.00 0.00 O ATOM 198 CB ILE A 13 -3.565 3.455 4.444 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.857 2.453 3.515 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.481 4.350 5.062 1.00 0.00 C ATOM 201 CD1 ILE A 13 -3.759 1.379 2.904 1.00 0.00 C ATOM 0 H ILE A 13 -3.689 0.905 5.754 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.646 3.687 6.236 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.277 3.998 3.822 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.380 3.007 2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.063 1.961 4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.866 4.776 4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.952 5.154 5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.855 3.756 5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.165 0.724 2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.217 0.792 3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.539 1.854 2.309 1.00 0.00 H new ATOM 213 N THR A 14 -6.467 2.996 4.188 1.00 0.00 N ATOM 214 CA THR A 14 -7.657 2.525 3.493 1.00 0.00 C ATOM 215 C THR A 14 -7.473 2.485 1.992 1.00 0.00 C ATOM 216 O THR A 14 -6.617 3.155 1.427 1.00 0.00 O ATOM 217 CB THR A 14 -8.920 3.318 3.909 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.651 3.808 2.808 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.631 4.573 4.736 1.00 0.00 C ATOM 0 H THR A 14 -6.194 3.939 3.911 1.00 0.00 H new ATOM 0 HA THR A 14 -7.814 1.493 3.807 1.00 0.00 H new ATOM 0 HB THR A 14 -9.471 2.575 4.486 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.535 3.385 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.569 5.069 4.985 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.114 4.293 5.654 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.004 5.252 4.159 1.00 0.00 H new ATOM 227 N ARG A 15 -8.333 1.674 1.377 1.00 0.00 N ATOM 228 CA ARG A 15 -8.561 1.561 -0.042 1.00 0.00 C ATOM 229 C ARG A 15 -8.796 2.944 -0.652 1.00 0.00 C ATOM 230 O ARG A 15 -8.278 3.252 -1.726 1.00 0.00 O ATOM 231 CB ARG A 15 -9.800 0.662 -0.190 1.00 0.00 C ATOM 232 CG ARG A 15 -9.739 -0.228 -1.415 1.00 0.00 C ATOM 233 CD ARG A 15 -10.997 -1.102 -1.451 1.00 0.00 C ATOM 234 NE ARG A 15 -11.033 -1.916 -2.667 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.857 -2.957 -2.880 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.757 -3.320 -1.956 1.00 0.00 N ATOM 237 NH2 ARG A 15 -11.776 -3.641 -4.030 1.00 0.00 N ATOM 0 H ARG A 15 -8.927 1.036 1.907 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.705 1.136 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.900 0.041 0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.692 1.287 -0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.674 0.378 -2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.846 -0.852 -1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.020 -1.749 -0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.885 -0.471 -1.405 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.381 -1.674 -3.413 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.823 -2.805 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.376 -4.112 -2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.092 -3.371 -4.737 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.398 -4.432 -4.198 1.00 0.00 H new ATOM 251 N GLY A 16 -9.563 3.776 0.064 1.00 0.00 N ATOM 252 CA GLY A 16 -9.882 5.134 -0.344 1.00 0.00 C ATOM 253 C GLY A 16 -8.629 6.008 -0.373 1.00 0.00 C ATOM 254 O GLY A 16 -8.329 6.626 -1.394 1.00 0.00 O ATOM 0 H GLY A 16 -9.982 3.512 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.343 5.122 -1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.612 5.562 0.343 1.00 0.00 H new ATOM 258 N GLN A 17 -7.893 6.044 0.746 1.00 0.00 N ATOM 259 CA GLN A 17 -6.658 6.812 0.861 1.00 0.00 C ATOM 260 C GLN A 17 -5.632 6.343 -0.166 1.00 0.00 C ATOM 261 O GLN A 17 -4.990 7.166 -0.813 1.00 0.00 O ATOM 262 CB GLN A 17 -6.065 6.672 2.268 1.00 0.00 C ATOM 263 CG GLN A 17 -6.782 7.567 3.285 1.00 0.00 C ATOM 264 CD GLN A 17 -6.336 7.305 4.726 1.00 0.00 C ATOM 265 OE1 GLN A 17 -7.118 7.484 5.654 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.089 6.870 4.928 1.00 0.00 N ATOM 0 H GLN A 17 -8.143 5.538 1.596 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.899 7.858 0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.133 5.632 2.588 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.006 6.929 2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.596 8.612 3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.857 7.407 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.463 6.731 4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.763 6.677 5.875 1.00 0.00 H new ATOM 275 N PHE A 18 -5.464 5.027 -0.304 1.00 0.00 N ATOM 276 CA PHE A 18 -4.434 4.439 -1.136 1.00 0.00 C ATOM 277 C PHE A 18 -4.633 4.854 -2.590 1.00 0.00 C ATOM 278 O PHE A 18 -3.675 5.252 -3.249 1.00 0.00 O ATOM 279 CB PHE A 18 -4.454 2.919 -0.975 1.00 0.00 C ATOM 280 CG PHE A 18 -3.288 2.231 -1.648 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.375 1.855 -3.002 1.00 0.00 C ATOM 282 CD2 PHE A 18 -2.113 1.965 -0.919 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.304 1.182 -3.615 1.00 0.00 C ATOM 284 CE2 PHE A 18 -1.054 1.272 -1.526 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.148 0.885 -2.873 1.00 0.00 C ATOM 0 H PHE A 18 -6.050 4.339 0.168 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.455 4.801 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.448 2.673 0.087 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.384 2.529 -1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.265 2.084 -3.570 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.027 2.294 0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.369 0.894 -4.654 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.167 1.036 -0.957 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.329 0.358 -3.340 1.00 0.00 H new ATOM 295 N ALA A 19 -5.880 4.794 -3.075 1.00 0.00 N ATOM 296 CA ALA A 19 -6.213 5.189 -4.437 1.00 0.00 C ATOM 297 C ALA A 19 -6.000 6.690 -4.684 1.00 0.00 C ATOM 298 O ALA A 19 -5.870 7.094 -5.838 1.00 0.00 O ATOM 299 CB ALA A 19 -7.665 4.801 -4.724 1.00 0.00 C ATOM 0 H ALA A 19 -6.680 4.470 -2.531 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.540 4.665 -5.116 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.925 5.092 -5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.782 3.723 -4.614 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.324 5.311 -4.021 1.00 0.00 H new ATOM 305 N ALA A 20 -5.922 7.504 -3.621 1.00 0.00 N ATOM 306 CA ALA A 20 -5.655 8.934 -3.706 1.00 0.00 C ATOM 307 C ALA A 20 -4.153 9.226 -3.623 1.00 0.00 C ATOM 308 O ALA A 20 -3.683 10.179 -4.243 1.00 0.00 O ATOM 309 CB ALA A 20 -6.419 9.667 -2.599 1.00 0.00 C ATOM 0 H ALA A 20 -6.046 7.174 -2.664 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.001 9.296 -4.674 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.218 10.736 -2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.488 9.491 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.095 9.296 -1.627 1.00 0.00 H new ATOM 315 N LEU A 21 -3.404 8.427 -2.849 1.00 0.00 N ATOM 316 CA LEU A 21 -1.979 8.633 -2.613 1.00 0.00 C ATOM 317 C LEU A 21 -1.190 8.522 -3.927 1.00 0.00 C ATOM 318 O LEU A 21 -1.632 7.816 -4.833 1.00 0.00 O ATOM 319 CB LEU A 21 -1.472 7.589 -1.600 1.00 0.00 C ATOM 320 CG LEU A 21 -1.760 7.970 -0.139 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.413 6.803 0.794 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.963 9.207 0.293 1.00 0.00 C ATOM 0 H LEU A 21 -3.781 7.611 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.828 9.634 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.938 6.627 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.398 7.459 -1.729 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.823 8.200 -0.070 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.622 7.087 1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.014 5.934 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.356 6.558 0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.194 9.444 1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.104 9.005 0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.231 10.052 -0.341 1.00 0.00 H new ATOM 334 N PRO A 22 -0.026 9.191 -4.051 1.00 0.00 N ATOM 335 CA PRO A 22 0.830 9.100 -5.229 1.00 0.00 C ATOM 336 C PRO A 22 1.163 7.656 -5.601 1.00 0.00 C ATOM 337 O PRO A 22 1.365 6.826 -4.717 1.00 0.00 O ATOM 338 CB PRO A 22 2.116 9.843 -4.868 1.00 0.00 C ATOM 339 CG PRO A 22 1.677 10.845 -3.810 1.00 0.00 C ATOM 340 CD PRO A 22 0.550 10.113 -3.081 1.00 0.00 C ATOM 0 HA PRO A 22 0.320 9.528 -6.092 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.875 9.163 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.546 10.342 -5.736 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.493 11.101 -3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.329 11.776 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.932 9.577 -2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.200 10.815 -2.718 1.00 0.00 H new ATOM 348 N GLY A 23 1.266 7.373 -6.905 1.00 0.00 N ATOM 349 CA GLY A 23 1.617 6.059 -7.428 1.00 0.00 C ATOM 350 C GLY A 23 2.915 5.513 -6.827 1.00 0.00 C ATOM 351 O GLY A 23 3.043 4.305 -6.635 1.00 0.00 O ATOM 0 H GLY A 23 1.104 8.067 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.805 5.362 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.720 6.119 -8.511 1.00 0.00 H new ATOM 355 N TRP A 24 3.873 6.393 -6.506 1.00 0.00 N ATOM 356 CA TRP A 24 5.094 5.980 -5.839 1.00 0.00 C ATOM 357 C TRP A 24 4.804 5.534 -4.412 1.00 0.00 C ATOM 358 O TRP A 24 5.283 4.486 -4.003 1.00 0.00 O ATOM 359 CB TRP A 24 6.167 7.080 -5.908 1.00 0.00 C ATOM 360 CG TRP A 24 6.095 8.111 -4.826 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.537 9.338 -4.912 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.562 7.978 -3.452 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.557 9.946 -3.674 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.157 9.137 -2.729 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.199 6.947 -2.724 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.368 9.269 -1.350 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.473 7.103 -1.353 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.043 8.250 -0.661 1.00 0.00 C ATOM 0 H TRP A 24 3.817 7.393 -6.701 1.00 0.00 H new ATOM 0 HA TRP A 24 5.502 5.118 -6.367 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.149 6.609 -5.874 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.088 7.582 -6.872 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.136 9.777 -5.814 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.178 10.873 -3.481 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.478 6.032 -3.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.016 10.144 -0.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.019 6.334 -0.826 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.232 8.346 0.398 1.00 0.00 H new ATOM 379 N LYS A 25 4.062 6.329 -3.635 1.00 0.00 N ATOM 380 CA LYS A 25 3.765 5.987 -2.254 1.00 0.00 C ATOM 381 C LYS A 25 2.964 4.672 -2.245 1.00 0.00 C ATOM 382 O LYS A 25 3.108 3.861 -1.332 1.00 0.00 O ATOM 383 CB LYS A 25 3.053 7.163 -1.576 1.00 0.00 C ATOM 384 CG LYS A 25 2.270 6.788 -0.321 1.00 0.00 C ATOM 385 CD LYS A 25 3.237 6.409 0.809 1.00 0.00 C ATOM 386 CE LYS A 25 2.479 6.237 2.128 1.00 0.00 C ATOM 387 NZ LYS A 25 3.384 5.867 3.229 1.00 0.00 N ATOM 0 H LYS A 25 3.659 7.213 -3.946 1.00 0.00 H new ATOM 0 HA LYS A 25 4.670 5.815 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.794 7.919 -1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.370 7.620 -2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.644 7.624 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.603 5.953 -0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.755 5.484 0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.998 7.181 0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.964 7.165 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.714 5.469 2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.126 6.399 4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.303 4.847 3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.364 6.093 2.964 1.00 0.00 H new ATOM 401 N GLN A 26 2.137 4.451 -3.277 1.00 0.00 N ATOM 402 CA GLN A 26 1.368 3.222 -3.435 1.00 0.00 C ATOM 403 C GLN A 26 2.306 2.024 -3.589 1.00 0.00 C ATOM 404 O GLN A 26 2.236 1.073 -2.811 1.00 0.00 O ATOM 405 CB GLN A 26 0.434 3.301 -4.651 1.00 0.00 C ATOM 406 CG GLN A 26 -0.779 4.208 -4.431 1.00 0.00 C ATOM 407 CD GLN A 26 -1.731 4.169 -5.627 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.842 3.155 -6.312 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.424 5.277 -5.889 1.00 0.00 N ATOM 0 H GLN A 26 1.987 5.127 -4.026 1.00 0.00 H new ATOM 0 HA GLN A 26 0.760 3.095 -2.539 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.998 3.664 -5.510 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.087 2.298 -4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.310 3.896 -3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.444 5.232 -4.264 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.308 6.102 -5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.070 5.300 -6.678 1.00 0.00 H new ATOM 418 N LEU A 27 3.174 2.067 -4.606 1.00 0.00 N ATOM 419 CA LEU A 27 4.085 0.972 -4.913 1.00 0.00 C ATOM 420 C LEU A 27 5.077 0.748 -3.770 1.00 0.00 C ATOM 421 O LEU A 27 5.415 -0.392 -3.463 1.00 0.00 O ATOM 422 CB LEU A 27 4.725 1.218 -6.293 1.00 0.00 C ATOM 423 CG LEU A 27 6.040 2.012 -6.341 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.288 1.161 -6.061 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.201 2.626 -7.738 1.00 0.00 C ATOM 0 H LEU A 27 3.260 2.864 -5.236 1.00 0.00 H new ATOM 0 HA LEU A 27 3.544 0.029 -4.990 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.902 0.248 -6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.996 1.740 -6.912 1.00 0.00 H new ATOM 0 HG LEU A 27 5.971 2.766 -5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.177 1.790 -6.112 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.212 0.720 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.362 0.368 -6.805 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.132 3.192 -7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.224 1.832 -8.484 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.362 3.291 -7.942 1.00 0.00 H new ATOM 437 N GLN A 28 5.499 1.839 -3.124 1.00 0.00 N ATOM 438 CA GLN A 28 6.362 1.856 -1.952 1.00 0.00 C ATOM 439 C GLN A 28 5.745 1.019 -0.834 1.00 0.00 C ATOM 440 O GLN A 28 6.395 0.109 -0.327 1.00 0.00 O ATOM 441 CB GLN A 28 6.579 3.312 -1.501 1.00 0.00 C ATOM 442 CG GLN A 28 7.314 3.501 -0.166 1.00 0.00 C ATOM 443 CD GLN A 28 8.817 3.277 -0.291 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.606 4.209 -0.168 1.00 0.00 O ATOM 445 NE2 GLN A 28 9.210 2.029 -0.528 1.00 0.00 N ATOM 0 H GLN A 28 5.232 2.777 -3.423 1.00 0.00 H new ATOM 0 HA GLN A 28 7.330 1.420 -2.201 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.139 3.832 -2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.606 3.798 -1.429 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.130 4.508 0.207 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.907 2.809 0.571 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.518 1.286 -0.623 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.204 1.815 -0.615 1.00 0.00 H new ATOM 454 N MET A 29 4.502 1.326 -0.445 1.00 0.00 N ATOM 455 CA MET A 29 3.785 0.570 0.572 1.00 0.00 C ATOM 456 C MET A 29 3.702 -0.910 0.195 1.00 0.00 C ATOM 457 O MET A 29 3.989 -1.762 1.031 1.00 0.00 O ATOM 458 CB MET A 29 2.394 1.176 0.768 1.00 0.00 C ATOM 459 CG MET A 29 2.481 2.532 1.475 1.00 0.00 C ATOM 460 SD MET A 29 2.649 2.458 3.278 1.00 0.00 S ATOM 461 CE MET A 29 0.919 2.195 3.742 1.00 0.00 C ATOM 0 H MET A 29 3.970 2.107 -0.830 1.00 0.00 H new ATOM 0 HA MET A 29 4.329 0.630 1.515 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.906 1.297 -0.199 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.776 0.495 1.354 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.332 3.080 1.070 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.587 3.107 1.233 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.840 2.126 4.827 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.316 3.031 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.558 1.270 3.292 1.00 0.00 H new ATOM 471 N LYS A 30 3.342 -1.217 -1.058 1.00 0.00 N ATOM 472 CA LYS A 30 3.269 -2.592 -1.535 1.00 0.00 C ATOM 473 C LYS A 30 4.596 -3.336 -1.364 1.00 0.00 C ATOM 474 O LYS A 30 4.598 -4.441 -0.822 1.00 0.00 O ATOM 475 CB LYS A 30 2.787 -2.644 -2.991 1.00 0.00 C ATOM 476 CG LYS A 30 1.271 -2.447 -3.086 1.00 0.00 C ATOM 477 CD LYS A 30 0.826 -2.515 -4.552 1.00 0.00 C ATOM 478 CE LYS A 30 -0.703 -2.559 -4.667 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.137 -2.595 -6.074 1.00 0.00 N ATOM 0 H LYS A 30 3.096 -0.520 -1.761 1.00 0.00 H new ATOM 0 HA LYS A 30 2.536 -3.107 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.293 -1.872 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.059 -3.603 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.759 -3.214 -2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.993 -1.484 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.209 -1.649 -5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.254 -3.399 -5.024 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.083 -3.437 -4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.131 -1.686 -4.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.176 -2.624 -6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.794 -1.745 -6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.748 -3.442 -6.536 1.00 0.00 H new ATOM 493 N LYS A 31 5.720 -2.757 -1.811 1.00 0.00 N ATOM 494 CA LYS A 31 7.004 -3.438 -1.735 1.00 0.00 C ATOM 495 C LYS A 31 7.500 -3.529 -0.290 1.00 0.00 C ATOM 496 O LYS A 31 8.176 -4.493 0.052 1.00 0.00 O ATOM 497 CB LYS A 31 8.037 -2.789 -2.670 1.00 0.00 C ATOM 498 CG LYS A 31 8.468 -1.378 -2.273 1.00 0.00 C ATOM 499 CD LYS A 31 9.509 -0.781 -3.233 1.00 0.00 C ATOM 500 CE LYS A 31 10.841 -1.542 -3.302 1.00 0.00 C ATOM 501 NZ LYS A 31 11.529 -1.600 -2.000 1.00 0.00 N ATOM 0 H LYS A 31 5.758 -1.825 -2.225 1.00 0.00 H new ATOM 0 HA LYS A 31 6.864 -4.461 -2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.921 -3.426 -2.709 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.623 -2.757 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.592 -0.730 -2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.881 -1.399 -1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.078 -0.742 -4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.711 0.247 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.658 -2.556 -3.657 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.492 -1.061 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.437 -2.094 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.700 -0.634 -1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.936 -2.113 -1.317 1.00 0.00 H new ATOM 515 N GLU A 32 7.159 -2.548 0.557 1.00 0.00 N ATOM 516 CA GLU A 32 7.609 -2.498 1.939 1.00 0.00 C ATOM 517 C GLU A 32 6.892 -3.547 2.783 1.00 0.00 C ATOM 518 O GLU A 32 7.548 -4.401 3.379 1.00 0.00 O ATOM 519 CB GLU A 32 7.413 -1.086 2.504 1.00 0.00 C ATOM 520 CG GLU A 32 8.572 -0.175 2.082 1.00 0.00 C ATOM 521 CD GLU A 32 8.442 1.239 2.641 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.455 1.913 2.809 1.00 0.00 O ATOM 523 OE2 GLU A 32 7.180 1.672 2.927 1.00 0.00 O ATOM 0 H GLU A 32 6.559 -1.766 0.293 1.00 0.00 H new ATOM 0 HA GLU A 32 8.673 -2.731 1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.469 -0.673 2.148 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.353 -1.128 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.513 -0.610 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.615 -0.129 0.994 1.00 0.00 H new