USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.11 (180deg=-0.11) USER MOD Single : A 2 SER OG : rot -122:sc= 0.462 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0405 K(o=-0.041,f=-0.99) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.21 (180deg=0.845) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.102 8.694 -0.422 1.00 0.00 N ATOM 2 CA GLY A 1 5.278 9.715 -1.045 1.00 0.00 C ATOM 3 C GLY A 1 4.833 9.342 -2.447 1.00 0.00 C ATOM 4 O GLY A 1 4.551 10.214 -3.267 1.00 0.00 O ATOM 0 H2 GLY A 1 6.376 9.003 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.399 9.893 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.835 10.651 -1.083 1.00 0.00 H new ATOM 8 N SER A 2 4.763 8.049 -2.721 1.00 0.00 N ATOM 9 CA SER A 2 4.347 7.569 -4.025 1.00 0.00 C ATOM 10 C SER A 2 3.673 6.205 -3.881 1.00 0.00 C ATOM 11 O SER A 2 3.246 5.829 -2.785 1.00 0.00 O ATOM 12 CB SER A 2 5.562 7.481 -4.960 1.00 0.00 C ATOM 13 OG SER A 2 5.169 7.284 -6.310 1.00 0.00 O ATOM 0 H SER A 2 4.990 7.312 -2.053 1.00 0.00 H new ATOM 0 HA SER A 2 3.630 8.266 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.150 8.396 -4.881 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.206 6.660 -4.644 1.00 0.00 H new ATOM 0 HG SER A 2 5.575 6.460 -6.652 1.00 0.00 H new ATOM 19 N LEU A 3 3.587 5.467 -4.978 1.00 0.00 N ATOM 20 CA LEU A 3 2.977 4.153 -4.969 1.00 0.00 C ATOM 21 C LEU A 3 3.889 3.143 -4.282 1.00 0.00 C ATOM 22 O LEU A 3 5.092 3.109 -4.526 1.00 0.00 O ATOM 23 CB LEU A 3 2.634 3.717 -6.402 1.00 0.00 C ATOM 24 CG LEU A 3 3.779 3.779 -7.422 1.00 0.00 C ATOM 25 CD1 LEU A 3 4.521 2.452 -7.495 1.00 0.00 C ATOM 26 CD2 LEU A 3 3.245 4.167 -8.792 1.00 0.00 C ATOM 0 H LEU A 3 3.936 5.762 -5.890 1.00 0.00 H new ATOM 0 HA LEU A 3 2.049 4.199 -4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.260 2.694 -6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.818 4.343 -6.764 1.00 0.00 H new ATOM 0 HG LEU A 3 4.486 4.541 -7.093 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.327 2.525 -8.226 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.939 2.214 -6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.830 1.665 -7.795 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.068 4.207 -9.505 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.515 3.427 -9.121 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.768 5.145 -8.733 1.00 0.00 H new ATOM 38 N CYS A 4 3.310 2.341 -3.409 1.00 0.00 N ATOM 39 CA CYS A 4 4.067 1.340 -2.673 1.00 0.00 C ATOM 40 C CYS A 4 4.182 0.059 -3.490 1.00 0.00 C ATOM 41 O CYS A 4 5.272 -0.482 -3.666 1.00 0.00 O ATOM 42 CB CYS A 4 3.371 1.071 -1.347 1.00 0.00 C ATOM 43 SG CYS A 4 4.252 -0.015 -0.188 1.00 0.00 S ATOM 0 H CYS A 4 2.314 2.362 -3.190 1.00 0.00 H new ATOM 0 HA CYS A 4 5.075 1.708 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.192 2.026 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.395 0.632 -1.555 1.00 0.00 H new ATOM 48 N GLY A 5 3.049 -0.416 -3.994 1.00 0.00 N ATOM 49 CA GLY A 5 3.045 -1.623 -4.792 1.00 0.00 C ATOM 50 C GLY A 5 1.820 -2.474 -4.542 1.00 0.00 C ATOM 51 O GLY A 5 1.179 -2.943 -5.481 1.00 0.00 O ATOM 0 H GLY A 5 2.134 0.015 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.090 -1.357 -5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.940 -2.205 -4.571 1.00 0.00 H new ATOM 55 N ASP A 6 1.505 -2.684 -3.273 1.00 0.00 N ATOM 56 CA ASP A 6 0.362 -3.507 -2.895 1.00 0.00 C ATOM 57 C ASP A 6 -0.914 -2.680 -2.817 1.00 0.00 C ATOM 58 O ASP A 6 -0.888 -1.447 -2.909 1.00 0.00 O ATOM 59 CB ASP A 6 0.591 -4.184 -1.539 1.00 0.00 C ATOM 60 CG ASP A 6 2.009 -4.675 -1.337 1.00 0.00 C ATOM 61 OD1 ASP A 6 2.900 -3.829 -1.087 1.00 0.00 O ATOM 62 OD2 ASP A 6 2.237 -5.899 -1.411 1.00 0.00 O ATOM 0 H ASP A 6 2.024 -2.296 -2.485 1.00 0.00 H new ATOM 0 HA ASP A 6 0.253 -4.268 -3.668 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.343 -3.480 -0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.093 -5.027 -1.443 1.00 0.00 H new ATOM 67 N THR A 7 -2.027 -3.374 -2.633 1.00 0.00 N ATOM 68 CA THR A 7 -3.330 -2.747 -2.522 1.00 0.00 C ATOM 69 C THR A 7 -3.965 -3.085 -1.179 1.00 0.00 C ATOM 70 O THR A 7 -3.663 -4.118 -0.583 1.00 0.00 O ATOM 71 CB THR A 7 -4.267 -3.209 -3.654 1.00 0.00 C ATOM 72 OG1 THR A 7 -4.074 -4.606 -3.909 1.00 0.00 O ATOM 73 CG2 THR A 7 -4.024 -2.416 -4.929 1.00 0.00 C ATOM 0 H THR A 7 -2.049 -4.391 -2.557 1.00 0.00 H new ATOM 0 HA THR A 7 -3.187 -1.669 -2.601 1.00 0.00 H new ATOM 0 HB THR A 7 -5.294 -3.034 -3.334 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.674 -4.893 -4.629 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.700 -2.765 -5.709 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.204 -1.358 -4.739 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.993 -2.556 -5.253 1.00 0.00 H new ATOM 81 N CYS A 8 -4.852 -2.226 -0.703 1.00 0.00 N ATOM 82 CA CYS A 8 -5.519 -2.462 0.571 1.00 0.00 C ATOM 83 C CYS A 8 -6.789 -3.286 0.367 1.00 0.00 C ATOM 84 O CYS A 8 -7.798 -3.063 1.033 1.00 0.00 O ATOM 85 CB CYS A 8 -5.861 -1.136 1.252 1.00 0.00 C ATOM 86 SG CYS A 8 -4.422 -0.077 1.616 1.00 0.00 S ATOM 0 H CYS A 8 -5.127 -1.364 -1.174 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.838 -3.021 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.551 -0.583 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.386 -1.346 2.184 1.00 0.00 H new ATOM 91 N PHE A 9 -6.726 -4.241 -0.558 1.00 0.00 N ATOM 92 CA PHE A 9 -7.861 -5.105 -0.856 1.00 0.00 C ATOM 93 C PHE A 9 -7.391 -6.514 -1.196 1.00 0.00 C ATOM 94 O PHE A 9 -7.955 -7.176 -2.064 1.00 0.00 O ATOM 95 CB PHE A 9 -8.687 -4.537 -2.015 1.00 0.00 C ATOM 96 CG PHE A 9 -9.635 -3.444 -1.606 1.00 0.00 C ATOM 97 CD1 PHE A 9 -10.840 -3.759 -0.997 1.00 0.00 C ATOM 98 CD2 PHE A 9 -9.322 -2.109 -1.814 1.00 0.00 C ATOM 99 CE1 PHE A 9 -11.717 -2.766 -0.608 1.00 0.00 C ATOM 100 CE2 PHE A 9 -10.197 -1.112 -1.421 1.00 0.00 C ATOM 101 CZ PHE A 9 -11.395 -1.441 -0.819 1.00 0.00 C ATOM 0 H PHE A 9 -5.895 -4.435 -1.116 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.490 -5.150 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -8.010 -4.151 -2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -9.256 -5.346 -2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -11.096 -4.794 -0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.387 -1.845 -2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.654 -3.026 -0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.943 -0.075 -1.585 1.00 0.00 H new ATOM 0 HZ PHE A 9 -12.079 -0.663 -0.514 1.00 0.00 H new ATOM 111 N VAL A 10 -6.364 -6.971 -0.490 1.00 0.00 N ATOM 112 CA VAL A 10 -5.820 -8.312 -0.698 1.00 0.00 C ATOM 113 C VAL A 10 -5.311 -8.895 0.614 1.00 0.00 C ATOM 114 O VAL A 10 -5.791 -9.929 1.074 1.00 0.00 O ATOM 115 CB VAL A 10 -4.673 -8.335 -1.742 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.226 -8.437 -3.155 1.00 0.00 C ATOM 117 CG2 VAL A 10 -3.783 -7.105 -1.616 1.00 0.00 C ATOM 0 H VAL A 10 -5.888 -6.433 0.234 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.639 -8.919 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.066 -9.218 -1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.402 -8.451 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.807 -9.354 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.866 -7.579 -3.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.989 -7.152 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.379 -6.207 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.343 -7.075 -0.619 1.00 0.00 H new ATOM 127 N LEU A 11 -4.348 -8.219 1.216 1.00 0.00 N ATOM 128 CA LEU A 11 -3.777 -8.657 2.481 1.00 0.00 C ATOM 129 C LEU A 11 -3.272 -7.446 3.254 1.00 0.00 C ATOM 130 O LEU A 11 -3.662 -7.212 4.396 1.00 0.00 O ATOM 131 CB LEU A 11 -2.635 -9.656 2.227 1.00 0.00 C ATOM 132 CG LEU A 11 -2.297 -10.615 3.382 1.00 0.00 C ATOM 133 CD1 LEU A 11 -1.640 -9.881 4.543 1.00 0.00 C ATOM 134 CD2 LEU A 11 -3.549 -11.343 3.854 1.00 0.00 C ATOM 0 H LEU A 11 -3.942 -7.359 0.847 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.543 -9.159 3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.891 -10.252 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.737 -9.092 1.977 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.584 -11.348 3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.415 -10.589 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.716 -9.413 4.202 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.317 -9.114 4.919 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.292 -12.017 4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.284 -10.616 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.969 -11.917 3.028 1.00 0.00 H new ATOM 146 N GLY A 12 -2.411 -6.678 2.609 1.00 0.00 N ATOM 147 CA GLY A 12 -1.858 -5.494 3.224 1.00 0.00 C ATOM 148 C GLY A 12 -0.771 -4.892 2.366 1.00 0.00 C ATOM 149 O GLY A 12 -0.890 -4.881 1.143 1.00 0.00 O ATOM 0 H GLY A 12 -2.083 -6.857 1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.648 -4.760 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.454 -5.745 4.205 1.00 0.00 H new ATOM 153 N CYS A 13 0.286 -4.415 2.998 1.00 0.00 N ATOM 154 CA CYS A 13 1.406 -3.825 2.281 1.00 0.00 C ATOM 155 C CYS A 13 2.662 -4.667 2.504 1.00 0.00 C ATOM 156 O CYS A 13 2.885 -5.165 3.610 1.00 0.00 O ATOM 157 CB CYS A 13 1.634 -2.388 2.750 1.00 0.00 C ATOM 158 SG CYS A 13 0.126 -1.351 2.766 1.00 0.00 S ATOM 0 H CYS A 13 0.394 -4.424 4.012 1.00 0.00 H new ATOM 0 HA CYS A 13 1.179 -3.807 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.057 -2.409 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.375 -1.920 2.102 1.00 0.00 H new ATOM 163 N ASN A 14 3.450 -4.853 1.451 1.00 0.00 N ATOM 164 CA ASN A 14 4.660 -5.666 1.518 1.00 0.00 C ATOM 165 C ASN A 14 5.734 -5.020 2.392 1.00 0.00 C ATOM 166 O ASN A 14 6.231 -5.635 3.337 1.00 0.00 O ATOM 167 CB ASN A 14 5.207 -5.897 0.106 1.00 0.00 C ATOM 168 CG ASN A 14 6.270 -6.981 0.045 1.00 0.00 C ATOM 169 OD1 ASN A 14 7.350 -6.856 0.620 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.967 -8.056 -0.664 1.00 0.00 N ATOM 0 H ASN A 14 3.270 -4.448 0.532 1.00 0.00 H new ATOM 0 HA ASN A 14 4.394 -6.620 1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.384 -6.167 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.627 -4.964 -0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.640 -8.818 -0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.060 -8.123 -1.127 1.00 0.00 H new ATOM 177 N ASP A 15 6.095 -3.784 2.067 1.00 0.00 N ATOM 178 CA ASP A 15 7.122 -3.066 2.820 1.00 0.00 C ATOM 179 C ASP A 15 6.657 -2.760 4.240 1.00 0.00 C ATOM 180 O ASP A 15 5.509 -2.377 4.464 1.00 0.00 O ATOM 181 CB ASP A 15 7.522 -1.776 2.097 1.00 0.00 C ATOM 182 CG ASP A 15 8.483 -0.926 2.908 1.00 0.00 C ATOM 183 OD1 ASP A 15 9.445 -1.478 3.475 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.287 0.303 2.970 1.00 0.00 O ATOM 0 H ASP A 15 5.695 -3.258 1.290 1.00 0.00 H new ATOM 0 HA ASP A 15 7.997 -3.713 2.886 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.983 -2.027 1.142 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.627 -1.195 1.876 1.00 0.00 H new ATOM 189 N SER A 16 7.560 -2.941 5.195 1.00 0.00 N ATOM 190 CA SER A 16 7.263 -2.701 6.599 1.00 0.00 C ATOM 191 C SER A 16 7.010 -1.221 6.875 1.00 0.00 C ATOM 192 O SER A 16 6.211 -0.867 7.738 1.00 0.00 O ATOM 193 CB SER A 16 8.412 -3.215 7.464 1.00 0.00 C ATOM 194 OG SER A 16 8.716 -4.563 7.148 1.00 0.00 O ATOM 0 H SER A 16 8.514 -3.257 5.019 1.00 0.00 H new ATOM 0 HA SER A 16 6.350 -3.241 6.850 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.294 -2.593 7.312 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.144 -3.135 8.518 1.00 0.00 H new ATOM 0 HG SER A 16 9.455 -4.872 7.712 1.00 0.00 H new ATOM 200 N SER A 17 7.694 -0.366 6.138 1.00 0.00 N ATOM 201 CA SER A 17 7.540 1.075 6.303 1.00 0.00 C ATOM 202 C SER A 17 6.500 1.627 5.329 1.00 0.00 C ATOM 203 O SER A 17 6.437 2.832 5.080 1.00 0.00 O ATOM 204 CB SER A 17 8.885 1.766 6.089 1.00 0.00 C ATOM 205 OG SER A 17 9.886 1.182 6.904 1.00 0.00 O ATOM 0 H SER A 17 8.363 -0.640 5.418 1.00 0.00 H new ATOM 0 HA SER A 17 7.192 1.273 7.317 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.174 1.692 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.795 2.827 6.321 1.00 0.00 H new ATOM 0 HG SER A 17 10.740 1.638 6.751 1.00 0.00 H new ATOM 211 N CYS A 18 5.690 0.736 4.785 1.00 0.00 N ATOM 212 CA CYS A 18 4.651 1.106 3.840 1.00 0.00 C ATOM 213 C CYS A 18 3.353 1.423 4.579 1.00 0.00 C ATOM 214 O CYS A 18 3.094 0.876 5.652 1.00 0.00 O ATOM 215 CB CYS A 18 4.449 -0.031 2.842 1.00 0.00 C ATOM 216 SG CYS A 18 3.234 0.306 1.538 1.00 0.00 S ATOM 0 H CYS A 18 5.734 -0.263 4.985 1.00 0.00 H new ATOM 0 HA CYS A 18 4.953 2.001 3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.407 -0.260 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.138 -0.922 3.387 1.00 0.00 H new ATOM 221 N SER A 19 2.540 2.310 4.019 1.00 0.00 N ATOM 222 CA SER A 19 1.286 2.683 4.651 1.00 0.00 C ATOM 223 C SER A 19 0.113 2.378 3.733 1.00 0.00 C ATOM 224 O SER A 19 0.249 2.406 2.515 1.00 0.00 O ATOM 225 CB SER A 19 1.294 4.166 5.007 1.00 0.00 C ATOM 226 OG SER A 19 2.521 4.536 5.614 1.00 0.00 O ATOM 0 H SER A 19 2.727 2.781 3.134 1.00 0.00 H new ATOM 0 HA SER A 19 1.176 2.099 5.565 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.135 4.761 4.107 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.468 4.386 5.684 1.00 0.00 H new ATOM 0 HG SER A 19 2.503 5.491 5.832 1.00 0.00 H new ATOM 232 N CYS A 20 -1.031 2.090 4.318 1.00 0.00 N ATOM 233 CA CYS A 20 -2.221 1.786 3.541 1.00 0.00 C ATOM 234 C CYS A 20 -3.056 3.040 3.310 1.00 0.00 C ATOM 235 O CYS A 20 -3.362 3.779 4.245 1.00 0.00 O ATOM 236 CB CYS A 20 -3.063 0.713 4.237 1.00 0.00 C ATOM 237 SG CYS A 20 -4.736 0.506 3.537 1.00 0.00 S ATOM 0 H CYS A 20 -1.165 2.059 5.329 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.899 1.403 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.537 -0.240 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.152 0.965 5.294 1.00 0.00 H new ATOM 242 N ASN A 21 -3.429 3.254 2.061 1.00 0.00 N ATOM 243 CA ASN A 21 -4.246 4.389 1.666 1.00 0.00 C ATOM 244 C ASN A 21 -5.240 3.908 0.623 1.00 0.00 C ATOM 245 O ASN A 21 -4.966 3.969 -0.576 1.00 0.00 O ATOM 246 CB ASN A 21 -3.381 5.513 1.093 1.00 0.00 C ATOM 247 CG ASN A 21 -4.179 6.773 0.811 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.690 7.417 1.724 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.300 7.126 -0.460 1.00 0.00 N ATOM 0 H ASN A 21 -3.172 2.642 1.287 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.767 4.789 2.536 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.579 5.744 1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.910 5.171 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.833 7.959 -0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.860 6.565 -1.189 1.00 0.00 H new ATOM 256 N TYR A 22 -6.361 3.376 1.109 1.00 0.00 N ATOM 257 CA TYR A 22 -7.415 2.806 0.267 1.00 0.00 C ATOM 258 C TYR A 22 -7.550 3.506 -1.085 1.00 0.00 C ATOM 259 O TYR A 22 -7.642 4.730 -1.161 1.00 0.00 O ATOM 260 CB TYR A 22 -8.758 2.835 1.000 1.00 0.00 C ATOM 261 CG TYR A 22 -8.868 1.825 2.124 1.00 0.00 C ATOM 262 CD1 TYR A 22 -8.075 1.925 3.261 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.772 0.774 2.047 1.00 0.00 C ATOM 264 CE1 TYR A 22 -8.181 1.005 4.288 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.884 -0.150 3.068 1.00 0.00 C ATOM 266 CZ TYR A 22 -9.085 -0.030 4.185 1.00 0.00 C ATOM 267 OH TYR A 22 -9.193 -0.947 5.205 1.00 0.00 O ATOM 0 H TYR A 22 -6.566 3.328 2.107 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.122 1.776 0.066 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.917 3.834 1.406 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.557 2.652 0.281 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.365 2.734 3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.399 0.677 1.173 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.559 1.097 5.166 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.593 -0.961 2.992 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.876 -1.611 4.977 1.00 0.00 H new ATOM 277 N PRO A 23 -7.547 2.719 -2.175 1.00 0.00 N ATOM 278 CA PRO A 23 -7.445 1.265 -2.123 1.00 0.00 C ATOM 279 C PRO A 23 -6.036 0.710 -2.385 1.00 0.00 C ATOM 280 O PRO A 23 -5.897 -0.451 -2.769 1.00 0.00 O ATOM 281 CB PRO A 23 -8.367 0.878 -3.272 1.00 0.00 C ATOM 282 CG PRO A 23 -8.159 1.946 -4.299 1.00 0.00 C ATOM 283 CD PRO A 23 -7.674 3.181 -3.565 1.00 0.00 C ATOM 0 HA PRO A 23 -7.693 0.873 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.116 -0.106 -3.667 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.407 0.836 -2.949 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.428 1.628 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.087 2.154 -4.832 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.722 3.536 -3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.382 4.005 -3.652 1.00 0.00 H new ATOM 291 N ILE A 24 -4.994 1.515 -2.191 1.00 0.00 N ATOM 292 CA ILE A 24 -3.627 1.041 -2.446 1.00 0.00 C ATOM 293 C ILE A 24 -2.656 1.445 -1.341 1.00 0.00 C ATOM 294 O ILE A 24 -2.937 2.323 -0.536 1.00 0.00 O ATOM 295 CB ILE A 24 -3.057 1.560 -3.799 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.788 3.076 -3.764 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.988 1.210 -4.953 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.031 3.945 -3.792 1.00 0.00 C ATOM 0 H ILE A 24 -5.061 2.479 -1.865 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.712 -0.045 -2.480 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.102 1.059 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.220 3.309 -2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.159 3.339 -4.615 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.567 1.584 -5.886 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.101 0.128 -5.014 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.963 1.668 -4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.741 4.995 -3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.593 3.748 -4.705 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.654 3.717 -2.927 1.00 0.00 H new ATOM 310 N CYS A 25 -1.498 0.812 -1.321 1.00 0.00 N ATOM 311 CA CYS A 25 -0.479 1.130 -0.337 1.00 0.00 C ATOM 312 C CYS A 25 0.412 2.247 -0.878 1.00 0.00 C ATOM 313 O CYS A 25 0.677 2.312 -2.085 1.00 0.00 O ATOM 314 CB CYS A 25 0.353 -0.110 -0.002 1.00 0.00 C ATOM 315 SG CYS A 25 -0.571 -1.426 0.858 1.00 0.00 S ATOM 0 H CYS A 25 -1.239 0.074 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.959 1.467 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.766 -0.516 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.197 0.190 0.619 1.00 0.00 H new ATOM 320 N VAL A 26 0.871 3.127 0.002 1.00 0.00 N ATOM 321 CA VAL A 26 1.723 4.237 -0.395 1.00 0.00 C ATOM 322 C VAL A 26 3.064 4.172 0.323 1.00 0.00 C ATOM 323 O VAL A 26 3.141 3.775 1.488 1.00 0.00 O ATOM 324 CB VAL A 26 1.056 5.605 -0.125 1.00 0.00 C ATOM 325 CG1 VAL A 26 -0.146 5.804 -1.038 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.642 5.732 1.335 1.00 0.00 C ATOM 0 H VAL A 26 0.665 3.092 1.000 1.00 0.00 H new ATOM 0 HA VAL A 26 1.883 4.144 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 26 1.787 6.384 -0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.602 6.772 -0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.177 5.768 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.875 5.014 -0.857 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.175 6.704 1.498 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.068 4.943 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.522 5.641 1.972 1.00 0.00 H new ATOM 336 N LYS A 27 4.118 4.552 -0.383 1.00 0.00 N ATOM 337 CA LYS A 27 5.457 4.531 0.174 1.00 0.00 C ATOM 338 C LYS A 27 6.320 5.604 -0.480 1.00 0.00 C ATOM 339 O LYS A 27 6.213 5.835 -1.684 1.00 0.00 O ATOM 340 CB LYS A 27 6.091 3.149 -0.019 1.00 0.00 C ATOM 341 CG LYS A 27 7.461 3.017 0.616 1.00 0.00 C ATOM 342 CD LYS A 27 7.403 3.244 2.119 1.00 0.00 C ATOM 343 CE LYS A 27 8.790 3.438 2.708 1.00 0.00 C ATOM 344 NZ LYS A 27 9.733 2.384 2.256 1.00 0.00 N ATOM 0 H LYS A 27 4.069 4.880 -1.348 1.00 0.00 H new ATOM 0 HA LYS A 27 5.393 4.740 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.429 2.393 0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.173 2.941 -1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.864 2.025 0.412 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.143 3.737 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.791 4.120 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.919 2.393 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.174 4.417 2.420 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.728 3.428 3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.564 2.371 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.260 1.458 2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.036 2.584 1.281 1.00 0.00 H new ATOM 358 N ASP A 28 7.161 6.251 0.328 1.00 0.00 N ATOM 359 CA ASP A 28 8.066 7.311 -0.139 1.00 0.00 C ATOM 360 C ASP A 28 7.309 8.400 -0.894 1.00 0.00 C ATOM 361 O ASP A 28 7.806 8.963 -1.868 1.00 0.00 O ATOM 362 CB ASP A 28 9.188 6.732 -1.013 1.00 0.00 C ATOM 363 CG ASP A 28 10.209 5.940 -0.213 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.839 4.895 0.368 1.00 0.00 O ATOM 365 OD2 ASP A 28 11.378 6.364 -0.152 1.00 0.00 O ATOM 0 H ASP A 28 7.237 6.057 1.327 1.00 0.00 H new ATOM 0 HA ASP A 28 8.517 7.766 0.743 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.752 6.087 -1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.693 7.546 -1.534 1.00 0.00 H new