USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot 180:sc=-0.00321 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -16:sc= 0.0612 USER MOD Single : A 17 GLN : amide:sc= 0.724 K(o=0.72,f=-0.28) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= 1.18 (180deg=0.659) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.615 3.946 -0.556 1.00 0.00 N ATOM 43 CA CYS A 4 -4.817 3.632 0.851 1.00 0.00 C ATOM 44 C CYS A 4 -5.903 4.527 1.411 1.00 0.00 C ATOM 45 O CYS A 4 -6.010 5.713 1.081 1.00 0.00 O ATOM 46 CB CYS A 4 -3.550 3.812 1.700 1.00 0.00 C ATOM 47 SG CYS A 4 -1.972 3.357 0.943 1.00 0.00 S ATOM 0 HA CYS A 4 -5.098 2.580 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.491 4.858 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.668 3.226 2.611 1.00 0.00 H new ATOM 52 N VAL A 5 -6.630 3.987 2.378 1.00 0.00 N ATOM 53 CA VAL A 5 -7.582 4.740 3.163 1.00 0.00 C ATOM 54 C VAL A 5 -6.767 5.376 4.283 1.00 0.00 C ATOM 55 O VAL A 5 -6.824 5.010 5.459 1.00 0.00 O ATOM 56 CB VAL A 5 -8.755 3.853 3.580 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.812 4.717 4.272 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.344 3.190 2.326 1.00 0.00 C ATOM 0 H VAL A 5 -6.571 3.003 2.638 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.081 5.542 2.619 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.422 3.079 4.272 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.653 4.092 4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.377 5.188 5.153 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.160 5.487 3.583 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.182 2.554 2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.690 3.960 1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.578 2.585 1.840 1.00 0.00 H new ATOM 68 N ARG A 6 -5.921 6.296 3.820 1.00 0.00 N ATOM 69 CA ARG A 6 -4.958 7.080 4.564 1.00 0.00 C ATOM 70 C ARG A 6 -4.184 6.182 5.532 1.00 0.00 C ATOM 71 O ARG A 6 -4.149 6.421 6.739 1.00 0.00 O ATOM 72 CB ARG A 6 -5.624 8.334 5.152 1.00 0.00 C ATOM 73 CG ARG A 6 -5.916 9.379 4.052 1.00 0.00 C ATOM 74 CD ARG A 6 -7.169 9.126 3.189 1.00 0.00 C ATOM 75 NE ARG A 6 -7.152 9.950 1.964 1.00 0.00 N ATOM 76 CZ ARG A 6 -6.898 9.540 0.704 1.00 0.00 C ATOM 77 NH1 ARG A 6 -6.608 8.271 0.403 1.00 0.00 N ATOM 78 NH2 ARG A 6 -6.929 10.416 -0.304 1.00 0.00 N ATOM 0 H ARG A 6 -5.897 6.525 2.826 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.186 7.487 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.553 8.056 5.649 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.975 8.772 5.910 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.017 10.356 4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.050 9.433 3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.221 8.071 2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.064 9.351 3.769 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.355 10.942 2.084 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.572 7.567 1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.423 8.006 -0.564 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.145 11.396 -0.121 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.737 10.105 -1.256 1.00 0.00 H new ATOM 92 N GLY A 7 -3.620 5.114 4.953 1.00 0.00 N ATOM 93 CA GLY A 7 -2.727 4.146 5.553 1.00 0.00 C ATOM 94 C GLY A 7 -3.347 2.759 5.726 1.00 0.00 C ATOM 95 O GLY A 7 -2.644 1.802 6.033 1.00 0.00 O ATOM 0 H GLY A 7 -3.799 4.898 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.832 4.060 4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.408 4.515 6.528 1.00 0.00 H new ATOM 99 N ARG A 8 -4.658 2.642 5.517 1.00 0.00 N ATOM 100 CA ARG A 8 -5.437 1.451 5.763 1.00 0.00 C ATOM 101 C ARG A 8 -5.775 0.863 4.402 1.00 0.00 C ATOM 102 O ARG A 8 -6.503 1.470 3.619 1.00 0.00 O ATOM 103 CB ARG A 8 -6.684 1.820 6.555 1.00 0.00 C ATOM 104 CG ARG A 8 -6.272 2.529 7.848 1.00 0.00 C ATOM 105 CD ARG A 8 -7.516 3.100 8.523 1.00 0.00 C ATOM 106 NE ARG A 8 -7.175 4.086 9.563 1.00 0.00 N ATOM 107 CZ ARG A 8 -6.555 5.259 9.334 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.353 5.682 8.082 1.00 0.00 N ATOM 109 NH2 ARG A 8 -6.116 5.996 10.360 1.00 0.00 N ATOM 0 H ARG A 8 -5.220 3.413 5.156 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.893 0.714 6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.327 2.469 5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.260 0.924 6.786 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.769 1.830 8.516 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.563 3.327 7.629 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.153 3.569 7.773 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.092 2.289 8.967 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.427 3.864 10.526 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.669 5.115 7.295 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.883 6.571 7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.251 5.670 11.317 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.646 6.885 10.186 1.00 0.00 H new ATOM 123 N CYS A 9 -5.175 -0.281 4.112 1.00 0.00 N ATOM 124 CA CYS A 9 -5.381 -1.066 2.903 1.00 0.00 C ATOM 125 C CYS A 9 -6.051 -2.397 3.263 1.00 0.00 C ATOM 126 O CYS A 9 -5.971 -2.822 4.416 1.00 0.00 O ATOM 127 CB CYS A 9 -4.034 -1.317 2.239 1.00 0.00 C ATOM 128 SG CYS A 9 -3.276 0.116 1.453 1.00 0.00 S ATOM 0 H CYS A 9 -4.498 -0.709 4.744 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.027 -0.524 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.345 -1.704 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.159 -2.097 1.488 1.00 0.00 H new ATOM 133 N PRO A 10 -6.726 -3.062 2.311 1.00 0.00 N ATOM 134 CA PRO A 10 -7.536 -4.234 2.591 1.00 0.00 C ATOM 135 C PRO A 10 -6.708 -5.511 2.480 1.00 0.00 C ATOM 136 O PRO A 10 -5.595 -5.514 1.965 1.00 0.00 O ATOM 137 CB PRO A 10 -8.628 -4.209 1.524 1.00 0.00 C ATOM 138 CG PRO A 10 -7.902 -3.623 0.312 1.00 0.00 C ATOM 139 CD PRO A 10 -6.857 -2.678 0.915 1.00 0.00 C ATOM 0 HA PRO A 10 -7.940 -4.220 3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.017 -5.206 1.319 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.475 -3.592 1.826 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.433 -4.404 -0.287 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.590 -3.089 -0.343 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.903 -2.768 0.395 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.173 -1.639 0.824 1.00 0.00 H new ATOM 147 N SER A 11 -7.293 -6.631 2.904 1.00 0.00 N ATOM 148 CA SER A 11 -6.751 -7.982 2.773 1.00 0.00 C ATOM 149 C SER A 11 -5.262 -8.114 3.098 1.00 0.00 C ATOM 150 O SER A 11 -4.493 -8.814 2.434 1.00 0.00 O ATOM 151 CB SER A 11 -7.118 -8.532 1.391 1.00 0.00 C ATOM 152 OG SER A 11 -6.537 -7.747 0.363 1.00 0.00 O ATOM 0 H SER A 11 -8.200 -6.620 3.370 1.00 0.00 H new ATOM 0 HA SER A 11 -7.217 -8.597 3.543 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.777 -9.563 1.303 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.202 -8.544 1.276 1.00 0.00 H new ATOM 0 HG SER A 11 -6.783 -8.117 -0.510 1.00 0.00 H new ATOM 158 N GLY A 12 -4.881 -7.440 4.174 1.00 0.00 N ATOM 159 CA GLY A 12 -3.507 -7.321 4.633 1.00 0.00 C ATOM 160 C GLY A 12 -2.558 -6.926 3.499 1.00 0.00 C ATOM 161 O GLY A 12 -1.498 -7.532 3.334 1.00 0.00 O ATOM 0 H GLY A 12 -5.544 -6.945 4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.453 -6.577 5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.184 -8.269 5.062 1.00 0.00 H new ATOM 165 N MET A 13 -2.961 -5.976 2.656 1.00 0.00 N ATOM 166 CA MET A 13 -2.068 -5.328 1.706 1.00 0.00 C ATOM 167 C MET A 13 -1.333 -4.222 2.455 1.00 0.00 C ATOM 168 O MET A 13 -1.861 -3.674 3.421 1.00 0.00 O ATOM 169 CB MET A 13 -2.864 -4.753 0.532 1.00 0.00 C ATOM 170 CG MET A 13 -3.418 -5.836 -0.397 1.00 0.00 C ATOM 171 SD MET A 13 -4.393 -5.170 -1.770 1.00 0.00 S ATOM 172 CE MET A 13 -4.807 -6.702 -2.631 1.00 0.00 C ATOM 0 H MET A 13 -3.921 -5.635 2.615 1.00 0.00 H new ATOM 0 HA MET A 13 -1.357 -6.044 1.295 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.689 -4.154 0.917 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.224 -4.082 -0.041 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.589 -6.420 -0.798 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.039 -6.520 0.182 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.411 -6.474 -3.509 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.891 -7.204 -2.941 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.370 -7.354 -1.963 1.00 0.00 H new ATOM 182 N CYS A 14 -0.113 -3.901 2.026 1.00 0.00 N ATOM 183 CA CYS A 14 0.666 -2.854 2.656 1.00 0.00 C ATOM 184 C CYS A 14 0.366 -1.547 1.937 1.00 0.00 C ATOM 185 O CYS A 14 0.289 -1.523 0.705 1.00 0.00 O ATOM 186 CB CYS A 14 2.157 -3.177 2.584 1.00 0.00 C ATOM 187 SG CYS A 14 2.655 -4.738 3.356 1.00 0.00 S ATOM 0 H CYS A 14 0.352 -4.357 1.241 1.00 0.00 H new ATOM 0 HA CYS A 14 0.399 -2.771 3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.456 -3.198 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.710 -2.365 3.057 1.00 0.00 H new ATOM 192 N CYS A 15 0.207 -0.462 2.700 1.00 0.00 N ATOM 193 CA CYS A 15 0.110 0.870 2.130 1.00 0.00 C ATOM 194 C CYS A 15 1.495 1.290 1.646 1.00 0.00 C ATOM 195 O CYS A 15 2.445 1.360 2.427 1.00 0.00 O ATOM 196 CB CYS A 15 -0.450 1.872 3.139 1.00 0.00 C ATOM 197 SG CYS A 15 -0.544 3.537 2.442 1.00 0.00 S ATOM 0 H CYS A 15 0.143 -0.488 3.718 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.584 0.855 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.443 1.553 3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.180 1.884 4.028 1.00 0.00 H new ATOM 202 N SER A 16 1.618 1.491 0.339 1.00 0.00 N ATOM 203 CA SER A 16 2.862 1.678 -0.381 1.00 0.00 C ATOM 204 C SER A 16 3.560 3.004 -0.052 1.00 0.00 C ATOM 205 O SER A 16 3.106 3.806 0.771 1.00 0.00 O ATOM 206 CB SER A 16 2.538 1.618 -1.878 1.00 0.00 C ATOM 207 OG SER A 16 1.737 2.721 -2.225 1.00 0.00 O ATOM 0 H SER A 16 0.805 1.529 -0.276 1.00 0.00 H new ATOM 0 HA SER A 16 3.556 0.892 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.459 1.625 -2.462 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.019 0.689 -2.112 1.00 0.00 H new ATOM 0 HG SER A 16 1.362 3.121 -1.413 1.00 0.00 H new ATOM 213 N GLN A 17 4.683 3.236 -0.736 1.00 0.00 N ATOM 214 CA GLN A 17 5.354 4.526 -0.776 1.00 0.00 C ATOM 215 C GLN A 17 4.558 5.529 -1.627 1.00 0.00 C ATOM 216 O GLN A 17 4.628 6.731 -1.397 1.00 0.00 O ATOM 217 CB GLN A 17 6.823 4.359 -1.171 1.00 0.00 C ATOM 218 CG GLN A 17 6.926 3.910 -2.617 1.00 0.00 C ATOM 219 CD GLN A 17 8.364 3.623 -3.033 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.092 4.528 -3.424 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.801 2.369 -2.960 1.00 0.00 N ATOM 0 H GLN A 17 5.155 2.517 -1.285 1.00 0.00 H new ATOM 0 HA GLN A 17 5.378 4.963 0.222 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.353 5.302 -1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.302 3.628 -0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.323 3.013 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.510 4.681 -3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.179 1.630 -2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.758 2.146 -3.232 1.00 0.00 H new ATOM 230 N PHE A 18 3.767 5.032 -2.585 1.00 0.00 N ATOM 231 CA PHE A 18 3.032 5.758 -3.576 1.00 0.00 C ATOM 232 C PHE A 18 1.587 6.032 -3.147 1.00 0.00 C ATOM 233 O PHE A 18 0.762 6.431 -3.964 1.00 0.00 O ATOM 234 CB PHE A 18 3.048 4.827 -4.764 1.00 0.00 C ATOM 235 CG PHE A 18 4.400 4.307 -5.220 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.377 5.202 -5.692 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.683 2.929 -5.163 1.00 0.00 C ATOM 238 CE1 PHE A 18 6.644 4.725 -6.073 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.952 2.454 -5.538 1.00 0.00 C ATOM 240 CZ PHE A 18 6.932 3.352 -5.993 1.00 0.00 C ATOM 0 H PHE A 18 3.627 4.026 -2.677 1.00 0.00 H new ATOM 0 HA PHE A 18 3.467 6.739 -3.768 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.418 3.969 -4.529 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.584 5.343 -5.604 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.154 6.256 -5.762 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.924 2.236 -4.831 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.396 5.414 -6.427 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.173 1.399 -5.476 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.907 2.987 -6.281 1.00 0.00 H new ATOM 250 N GLY A 19 1.258 5.733 -1.889 1.00 0.00 N ATOM 251 CA GLY A 19 -0.067 5.861 -1.335 1.00 0.00 C ATOM 252 C GLY A 19 -1.100 4.920 -1.963 1.00 0.00 C ATOM 253 O GLY A 19 -2.292 5.076 -1.713 1.00 0.00 O ATOM 0 H GLY A 19 1.939 5.384 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.021 5.670 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.404 6.890 -1.461 1.00 0.00 H new ATOM 257 N TYR A 20 -0.655 3.917 -2.729 1.00 0.00 N ATOM 258 CA TYR A 20 -1.463 2.799 -3.203 1.00 0.00 C ATOM 259 C TYR A 20 -1.306 1.620 -2.249 1.00 0.00 C ATOM 260 O TYR A 20 -0.627 1.735 -1.234 1.00 0.00 O ATOM 261 CB TYR A 20 -1.046 2.419 -4.625 1.00 0.00 C ATOM 262 CG TYR A 20 -1.153 3.571 -5.605 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.361 4.281 -5.749 1.00 0.00 C ATOM 264 CD2 TYR A 20 -0.025 3.961 -6.350 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.418 5.418 -6.573 1.00 0.00 C ATOM 266 CE2 TYR A 20 -0.085 5.092 -7.181 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.275 5.830 -7.279 1.00 0.00 C ATOM 268 OH TYR A 20 -1.318 6.938 -8.072 1.00 0.00 O ATOM 0 H TYR A 20 0.314 3.864 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.514 3.087 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.018 2.056 -4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.670 1.595 -4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.246 3.951 -5.225 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.889 3.390 -6.283 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.339 5.974 -6.664 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.785 5.394 -7.745 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.440 7.079 -8.485 1.00 0.00 H new ATOM 278 N CYS A 21 -1.917 0.486 -2.586 1.00 0.00 N ATOM 279 CA CYS A 21 -2.042 -0.676 -1.714 1.00 0.00 C ATOM 280 C CYS A 21 -1.530 -1.908 -2.443 1.00 0.00 C ATOM 281 O CYS A 21 -1.880 -2.094 -3.613 1.00 0.00 O ATOM 282 CB CYS A 21 -3.522 -0.924 -1.393 1.00 0.00 C ATOM 283 SG CYS A 21 -4.332 0.283 -0.327 1.00 0.00 S ATOM 0 H CYS A 21 -2.350 0.348 -3.499 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.473 -0.492 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.071 -0.970 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.609 -1.904 -0.925 1.00 0.00 H new ATOM 288 N GLY A 22 -0.760 -2.770 -1.772 1.00 0.00 N ATOM 289 CA GLY A 22 -0.421 -4.079 -2.278 1.00 0.00 C ATOM 290 C GLY A 22 0.445 -4.799 -1.251 1.00 0.00 C ATOM 291 O GLY A 22 1.208 -4.182 -0.512 1.00 0.00 O ATOM 0 H GLY A 22 -0.358 -2.566 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.327 -4.653 -2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.112 -3.990 -3.224 1.00 0.00 H new ATOM 295 N LYS A 23 0.289 -6.114 -1.171 1.00 0.00 N ATOM 296 CA LYS A 23 1.045 -6.966 -0.265 1.00 0.00 C ATOM 297 C LYS A 23 2.390 -7.303 -0.926 1.00 0.00 C ATOM 298 O LYS A 23 2.564 -8.415 -1.419 1.00 0.00 O ATOM 299 CB LYS A 23 0.219 -8.233 0.046 1.00 0.00 C ATOM 300 CG LYS A 23 0.839 -9.082 1.174 1.00 0.00 C ATOM 301 CD LYS A 23 0.241 -10.498 1.284 1.00 0.00 C ATOM 302 CE LYS A 23 -1.013 -10.618 2.166 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.074 -9.679 1.764 1.00 0.00 N ATOM 0 H LYS A 23 -0.380 -6.627 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 23 1.244 -6.461 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.793 -7.942 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.136 -8.839 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.913 -9.163 1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.702 -8.565 2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.006 -10.849 0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.006 -11.168 1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.395 -11.638 2.113 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.742 -10.432 3.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.943 -9.889 2.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.771 -8.705 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.259 -9.779 0.745 1.00 0.00 H new ATOM 317 N GLY A 24 3.348 -6.367 -0.952 1.00 0.00 N ATOM 318 CA GLY A 24 4.674 -6.680 -1.470 1.00 0.00 C ATOM 319 C GLY A 24 5.744 -5.635 -1.129 1.00 0.00 C ATOM 320 O GLY A 24 5.402 -4.474 -0.896 1.00 0.00 O ATOM 0 H GLY A 24 3.228 -5.408 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.987 -7.647 -1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.614 -6.782 -2.554 1.00 0.00 H new ATOM 324 N PRO A 25 7.034 -6.028 -1.107 1.00 0.00 N ATOM 325 CA PRO A 25 8.149 -5.227 -0.602 1.00 0.00 C ATOM 326 C PRO A 25 8.222 -3.800 -1.146 1.00 0.00 C ATOM 327 O PRO A 25 8.423 -2.862 -0.379 1.00 0.00 O ATOM 328 CB PRO A 25 9.419 -6.007 -0.955 1.00 0.00 C ATOM 329 CG PRO A 25 8.942 -7.454 -0.945 1.00 0.00 C ATOM 330 CD PRO A 25 7.522 -7.347 -1.499 1.00 0.00 C ATOM 0 HA PRO A 25 8.017 -5.085 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.813 -5.718 -1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.213 -5.838 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.571 -8.091 -1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.953 -7.877 0.060 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.517 -7.458 -2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.885 -8.134 -1.095 1.00 0.00 H new ATOM 338 N LYS A 26 8.071 -3.635 -2.465 1.00 0.00 N ATOM 339 CA LYS A 26 8.155 -2.338 -3.137 1.00 0.00 C ATOM 340 C LYS A 26 7.251 -1.295 -2.470 1.00 0.00 C ATOM 341 O LYS A 26 7.547 -0.100 -2.483 1.00 0.00 O ATOM 342 CB LYS A 26 7.788 -2.502 -4.621 1.00 0.00 C ATOM 343 CG LYS A 26 8.877 -3.288 -5.370 1.00 0.00 C ATOM 344 CD LYS A 26 8.545 -3.520 -6.853 1.00 0.00 C ATOM 345 CE LYS A 26 8.574 -2.219 -7.673 1.00 0.00 C ATOM 346 NZ LYS A 26 8.456 -2.472 -9.126 1.00 0.00 N ATOM 0 H LYS A 26 7.885 -4.410 -3.102 1.00 0.00 H new ATOM 0 HA LYS A 26 9.180 -1.976 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.833 -3.021 -4.709 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.661 -1.521 -5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.821 -2.749 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.021 -4.252 -4.882 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.258 -4.228 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.558 -3.975 -6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.759 -1.570 -7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.503 -1.686 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.480 -1.568 -9.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.247 -3.069 -9.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.557 -2.957 -9.322 1.00 0.00 H new ATOM 360 N TYR A 27 6.129 -1.750 -1.915 1.00 0.00 N ATOM 361 CA TYR A 27 5.179 -0.932 -1.201 1.00 0.00 C ATOM 362 C TYR A 27 5.485 -1.022 0.290 1.00 0.00 C ATOM 363 O TYR A 27 5.636 -0.011 0.973 1.00 0.00 O ATOM 364 CB TYR A 27 3.798 -1.504 -1.526 1.00 0.00 C ATOM 365 CG TYR A 27 3.312 -1.318 -2.962 1.00 0.00 C ATOM 366 CD1 TYR A 27 4.060 -0.637 -3.947 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.079 -1.880 -3.312 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.566 -0.528 -5.259 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.568 -1.748 -4.614 1.00 0.00 C ATOM 370 CZ TYR A 27 2.320 -1.077 -5.591 1.00 0.00 C ATOM 371 OH TYR A 27 1.849 -0.957 -6.864 1.00 0.00 O ATOM 0 H TYR A 27 5.857 -2.732 -1.957 1.00 0.00 H new ATOM 0 HA TYR A 27 5.225 0.119 -1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.808 -2.571 -1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.071 -1.045 -0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.014 -0.199 -3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.512 -2.423 -2.570 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.149 -0.020 -6.013 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.601 -2.161 -4.862 1.00 0.00 H new ATOM 0 HH TYR A 27 0.973 -1.392 -6.931 1.00 0.00 H new ATOM 381 N CYS A 28 5.545 -2.253 0.785 1.00 0.00 N ATOM 382 CA CYS A 28 5.616 -2.559 2.207 1.00 0.00 C ATOM 383 C CYS A 28 6.863 -2.021 2.907 1.00 0.00 C ATOM 384 O CYS A 28 6.830 -1.797 4.115 1.00 0.00 O ATOM 385 CB CYS A 28 5.454 -4.061 2.450 1.00 0.00 C ATOM 386 SG CYS A 28 4.600 -4.375 4.006 1.00 0.00 S ATOM 0 H CYS A 28 5.546 -3.084 0.194 1.00 0.00 H new ATOM 0 HA CYS A 28 4.779 -2.029 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.895 -4.508 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.434 -4.538 2.466 1.00 0.00 H new