USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot -140:sc= 0.963 USER MOD Set 1.2: A 27 THR OG1 : rot -102:sc= 1.14 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0895 (180deg=-0.0895) USER MOD Single : A 8 THR OG1 : rot 34:sc= 0.0374 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00633 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0296 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 64:sc= 1.23 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.709 K(o=0.71,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.264 7.831 1.518 1.00 0.00 N ATOM 2 CA GLY A 1 3.346 8.813 0.975 1.00 0.00 C ATOM 3 C GLY A 1 3.197 8.710 -0.532 1.00 0.00 C ATOM 4 O GLY A 1 2.132 9.007 -1.073 1.00 0.00 O ATOM 0 H2 GLY A 1 4.327 7.948 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.369 8.687 1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.696 9.812 1.233 1.00 0.00 H new ATOM 8 N VAL A 2 4.257 8.296 -1.217 1.00 0.00 N ATOM 9 CA VAL A 2 4.218 8.170 -2.668 1.00 0.00 C ATOM 10 C VAL A 2 3.622 6.820 -3.073 1.00 0.00 C ATOM 11 O VAL A 2 4.125 5.767 -2.690 1.00 0.00 O ATOM 12 CB VAL A 2 5.621 8.322 -3.284 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.527 8.584 -4.779 1.00 0.00 C ATOM 14 CG2 VAL A 2 6.400 9.432 -2.592 1.00 0.00 C ATOM 0 H VAL A 2 5.150 8.043 -0.793 1.00 0.00 H new ATOM 0 HA VAL A 2 3.587 8.972 -3.049 1.00 0.00 H new ATOM 0 HB VAL A 2 6.159 7.386 -3.134 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.530 8.688 -5.194 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.019 7.750 -5.263 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.965 9.502 -4.953 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.388 9.520 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.865 10.375 -2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.506 9.196 -1.533 1.00 0.00 H new ATOM 24 N PRO A 3 2.524 6.827 -3.835 1.00 0.00 N ATOM 25 CA PRO A 3 1.845 5.605 -4.266 1.00 0.00 C ATOM 26 C PRO A 3 2.519 4.901 -5.442 1.00 0.00 C ATOM 27 O PRO A 3 1.867 4.575 -6.432 1.00 0.00 O ATOM 28 CB PRO A 3 0.439 6.084 -4.665 1.00 0.00 C ATOM 29 CG PRO A 3 0.400 7.556 -4.383 1.00 0.00 C ATOM 30 CD PRO A 3 1.828 8.019 -4.320 1.00 0.00 C ATOM 0 HA PRO A 3 1.854 4.861 -3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.245 5.885 -5.719 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.327 5.558 -4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.145 8.086 -5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.114 7.757 -3.443 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.196 8.335 -5.296 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.951 8.865 -3.644 1.00 0.00 H new ATOM 38 N ILE A 4 3.815 4.637 -5.327 1.00 0.00 N ATOM 39 CA ILE A 4 4.533 3.940 -6.397 1.00 0.00 C ATOM 40 C ILE A 4 4.521 2.433 -6.163 1.00 0.00 C ATOM 41 O ILE A 4 5.324 1.698 -6.733 1.00 0.00 O ATOM 42 CB ILE A 4 6.001 4.411 -6.578 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.876 4.075 -5.354 1.00 0.00 C ATOM 44 CG2 ILE A 4 6.047 5.900 -6.889 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.716 5.013 -4.178 1.00 0.00 C ATOM 0 H ILE A 4 4.386 4.888 -4.520 1.00 0.00 H new ATOM 0 HA ILE A 4 3.998 4.190 -7.313 1.00 0.00 H new ATOM 0 HB ILE A 4 6.418 3.864 -7.424 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.642 3.062 -5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.922 4.077 -5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.083 6.214 -7.013 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.496 6.097 -7.809 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.595 6.457 -6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.371 4.695 -3.367 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.980 6.026 -4.482 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.681 4.995 -3.836 1.00 0.00 H new ATOM 57 N CYS A 5 3.601 1.981 -5.325 1.00 0.00 N ATOM 58 CA CYS A 5 3.479 0.565 -5.016 1.00 0.00 C ATOM 59 C CYS A 5 2.540 -0.101 -6.014 1.00 0.00 C ATOM 60 O CYS A 5 2.767 -1.229 -6.443 1.00 0.00 O ATOM 61 CB CYS A 5 2.954 0.384 -3.591 1.00 0.00 C ATOM 62 SG CYS A 5 3.661 1.563 -2.391 1.00 0.00 S ATOM 0 H CYS A 5 2.926 2.577 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 5 4.460 0.096 -5.088 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.869 0.492 -3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.171 -0.631 -3.260 1.00 0.00 H new ATOM 67 N GLY A 6 1.485 0.621 -6.388 1.00 0.00 N ATOM 68 CA GLY A 6 0.521 0.103 -7.341 1.00 0.00 C ATOM 69 C GLY A 6 -0.241 -1.089 -6.801 1.00 0.00 C ATOM 70 O GLY A 6 -0.455 -2.070 -7.512 1.00 0.00 O ATOM 0 H GLY A 6 1.282 1.560 -6.045 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.183 0.891 -7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.038 -0.184 -8.257 1.00 0.00 H new ATOM 74 N GLU A 7 -0.655 -1.004 -5.544 1.00 0.00 N ATOM 75 CA GLU A 7 -1.392 -2.081 -4.918 1.00 0.00 C ATOM 76 C GLU A 7 -2.433 -1.538 -3.952 1.00 0.00 C ATOM 77 O GLU A 7 -2.207 -0.534 -3.267 1.00 0.00 O ATOM 78 CB GLU A 7 -0.444 -3.032 -4.185 1.00 0.00 C ATOM 79 CG GLU A 7 0.503 -2.327 -3.227 1.00 0.00 C ATOM 80 CD GLU A 7 1.335 -3.289 -2.410 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.042 -4.123 -2.999 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.292 -3.206 -1.170 1.00 0.00 O ATOM 0 H GLU A 7 -0.490 -0.198 -4.942 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.905 -2.634 -5.705 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.033 -3.762 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.141 -3.586 -4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.165 -1.673 -3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.074 -1.692 -2.555 1.00 0.00 H new ATOM 89 N THR A 8 -3.572 -2.202 -3.914 1.00 0.00 N ATOM 90 CA THR A 8 -4.660 -1.811 -3.049 1.00 0.00 C ATOM 91 C THR A 8 -4.667 -2.652 -1.779 1.00 0.00 C ATOM 92 O THR A 8 -4.600 -3.880 -1.839 1.00 0.00 O ATOM 93 CB THR A 8 -6.004 -1.971 -3.770 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.047 -3.240 -4.437 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.222 -0.850 -4.776 1.00 0.00 C ATOM 0 H THR A 8 -3.766 -3.026 -4.483 1.00 0.00 H new ATOM 0 HA THR A 8 -4.516 -0.764 -2.783 1.00 0.00 H new ATOM 0 HB THR A 8 -6.800 -1.921 -3.027 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.555 -3.904 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.182 -0.988 -5.273 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.216 0.109 -4.259 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.424 -0.867 -5.518 1.00 0.00 H new ATOM 103 N CYS A 9 -4.767 -1.997 -0.636 1.00 0.00 N ATOM 104 CA CYS A 9 -4.797 -2.698 0.632 1.00 0.00 C ATOM 105 C CYS A 9 -6.216 -2.746 1.177 1.00 0.00 C ATOM 106 O CYS A 9 -6.486 -2.303 2.290 1.00 0.00 O ATOM 107 CB CYS A 9 -3.840 -2.059 1.645 1.00 0.00 C ATOM 108 SG CYS A 9 -4.209 -0.327 2.076 1.00 0.00 S ATOM 0 H CYS A 9 -4.829 -0.982 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.458 -3.720 0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.852 -2.654 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.827 -2.109 1.245 1.00 0.00 H new ATOM 113 N THR A 10 -7.124 -3.291 0.377 1.00 0.00 N ATOM 114 CA THR A 10 -8.524 -3.405 0.761 1.00 0.00 C ATOM 115 C THR A 10 -8.683 -4.132 2.094 1.00 0.00 C ATOM 116 O THR A 10 -9.491 -3.737 2.934 1.00 0.00 O ATOM 117 CB THR A 10 -9.322 -4.141 -0.328 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.563 -5.258 -0.810 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.652 -3.207 -1.483 1.00 0.00 C ATOM 0 H THR A 10 -6.913 -3.663 -0.549 1.00 0.00 H new ATOM 0 HA THR A 10 -8.914 -2.394 0.875 1.00 0.00 H new ATOM 0 HB THR A 10 -10.257 -4.494 0.107 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.074 -5.726 -1.503 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.217 -3.751 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.248 -2.371 -1.116 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.728 -2.829 -1.921 1.00 0.00 H new ATOM 127 N LEU A 11 -7.900 -5.186 2.282 1.00 0.00 N ATOM 128 CA LEU A 11 -7.945 -5.964 3.515 1.00 0.00 C ATOM 129 C LEU A 11 -6.910 -5.465 4.522 1.00 0.00 C ATOM 130 O LEU A 11 -6.507 -6.196 5.423 1.00 0.00 O ATOM 131 CB LEU A 11 -7.706 -7.446 3.210 1.00 0.00 C ATOM 132 CG LEU A 11 -8.729 -8.093 2.273 1.00 0.00 C ATOM 133 CD1 LEU A 11 -8.358 -9.541 1.998 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.128 -8.005 2.867 1.00 0.00 C ATOM 0 H LEU A 11 -7.225 -5.523 1.596 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.934 -5.841 3.956 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.715 -7.554 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.699 -7.997 4.150 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.722 -7.550 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.096 -9.985 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.374 -9.582 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.337 -10.096 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.842 -8.470 2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.149 -8.523 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.396 -6.959 3.014 1.00 0.00 H new ATOM 146 N GLY A 12 -6.494 -4.209 4.367 1.00 0.00 N ATOM 147 CA GLY A 12 -5.519 -3.622 5.271 1.00 0.00 C ATOM 148 C GLY A 12 -4.187 -4.349 5.258 1.00 0.00 C ATOM 149 O GLY A 12 -3.617 -4.633 6.309 1.00 0.00 O ATOM 0 H GLY A 12 -6.817 -3.585 3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.360 -2.579 4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.921 -3.629 6.284 1.00 0.00 H new ATOM 153 N THR A 13 -3.688 -4.660 4.070 1.00 0.00 N ATOM 154 CA THR A 13 -2.420 -5.364 3.941 1.00 0.00 C ATOM 155 C THR A 13 -1.698 -4.964 2.654 1.00 0.00 C ATOM 156 O THR A 13 -2.297 -4.945 1.578 1.00 0.00 O ATOM 157 CB THR A 13 -2.632 -6.895 3.949 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.377 -7.281 5.110 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.301 -7.635 3.936 1.00 0.00 C ATOM 0 H THR A 13 -4.141 -4.437 3.184 1.00 0.00 H new ATOM 0 HA THR A 13 -1.807 -5.083 4.797 1.00 0.00 H new ATOM 0 HB THR A 13 -3.187 -7.161 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.508 -8.252 5.107 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.482 -8.710 3.942 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.744 -7.366 3.039 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.723 -7.360 4.818 1.00 0.00 H new ATOM 167 N CYS A 14 -0.414 -4.655 2.781 1.00 0.00 N ATOM 168 CA CYS A 14 0.412 -4.269 1.644 1.00 0.00 C ATOM 169 C CYS A 14 1.419 -5.361 1.339 1.00 0.00 C ATOM 170 O CYS A 14 1.985 -5.971 2.248 1.00 0.00 O ATOM 171 CB CYS A 14 1.127 -2.950 1.920 1.00 0.00 C ATOM 172 SG CYS A 14 -0.003 -1.548 2.208 1.00 0.00 S ATOM 0 H CYS A 14 0.083 -4.665 3.672 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.234 -4.132 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.770 -3.071 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.775 -2.715 1.076 1.00 0.00 H new ATOM 177 N TYR A 15 1.633 -5.603 0.059 1.00 0.00 N ATOM 178 CA TYR A 15 2.565 -6.612 -0.387 1.00 0.00 C ATOM 179 C TYR A 15 3.947 -6.003 -0.544 1.00 0.00 C ATOM 180 O TYR A 15 4.962 -6.667 -0.327 1.00 0.00 O ATOM 181 CB TYR A 15 2.108 -7.217 -1.715 1.00 0.00 C ATOM 182 CG TYR A 15 0.798 -7.977 -1.643 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.393 -7.335 -1.319 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.755 -9.341 -1.903 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.585 -8.030 -1.256 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.435 -10.042 -1.843 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.600 -9.383 -1.519 1.00 0.00 C ATOM 188 OH TYR A 15 -2.786 -10.078 -1.459 1.00 0.00 O ATOM 0 H TYR A 15 1.164 -5.104 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 15 2.603 -7.405 0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.009 -6.417 -2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.884 -7.890 -2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.385 -6.275 -1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.666 -9.862 -2.156 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.500 -7.516 -1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.451 -11.102 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.624 -11.021 -1.672 1.00 0.00 H new ATOM 198 N THR A 16 3.978 -4.736 -0.929 1.00 0.00 N ATOM 199 CA THR A 16 5.239 -4.043 -1.122 1.00 0.00 C ATOM 200 C THR A 16 5.794 -3.526 0.205 1.00 0.00 C ATOM 201 O THR A 16 5.207 -2.647 0.848 1.00 0.00 O ATOM 202 CB THR A 16 5.096 -2.877 -2.120 1.00 0.00 C ATOM 203 OG1 THR A 16 4.520 -3.350 -3.344 1.00 0.00 O ATOM 204 CG2 THR A 16 6.451 -2.247 -2.415 1.00 0.00 C ATOM 0 H THR A 16 3.149 -4.171 -1.113 1.00 0.00 H new ATOM 0 HA THR A 16 5.941 -4.767 -1.537 1.00 0.00 H new ATOM 0 HB THR A 16 4.447 -2.124 -1.672 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.612 -3.677 -3.173 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.325 -1.427 -3.122 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.884 -1.866 -1.490 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.115 -2.997 -2.845 1.00 0.00 H new ATOM 212 N ALA A 17 6.933 -4.081 0.605 1.00 0.00 N ATOM 213 CA ALA A 17 7.583 -3.689 1.846 1.00 0.00 C ATOM 214 C ALA A 17 7.948 -2.212 1.817 1.00 0.00 C ATOM 215 O ALA A 17 8.614 -1.741 0.892 1.00 0.00 O ATOM 216 CB ALA A 17 8.821 -4.540 2.087 1.00 0.00 C ATOM 0 H ALA A 17 7.425 -4.807 0.084 1.00 0.00 H new ATOM 0 HA ALA A 17 6.885 -3.852 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.296 -4.235 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.534 -5.589 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.521 -4.406 1.262 1.00 0.00 H new ATOM 222 N GLY A 18 7.497 -1.482 2.823 1.00 0.00 N ATOM 223 CA GLY A 18 7.771 -0.068 2.886 1.00 0.00 C ATOM 224 C GLY A 18 6.543 0.757 2.574 1.00 0.00 C ATOM 225 O GLY A 18 6.493 1.949 2.880 1.00 0.00 O ATOM 0 H GLY A 18 6.944 -1.847 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.137 0.187 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.564 0.180 2.181 1.00 0.00 H new ATOM 229 N CYS A 19 5.548 0.127 1.963 1.00 0.00 N ATOM 230 CA CYS A 19 4.320 0.819 1.617 1.00 0.00 C ATOM 231 C CYS A 19 3.321 0.749 2.765 1.00 0.00 C ATOM 232 O CYS A 19 3.038 -0.324 3.298 1.00 0.00 O ATOM 233 CB CYS A 19 3.707 0.227 0.345 1.00 0.00 C ATOM 234 SG CYS A 19 4.758 0.407 -1.133 1.00 0.00 S ATOM 0 H CYS A 19 5.570 -0.858 1.699 1.00 0.00 H new ATOM 0 HA CYS A 19 4.562 1.866 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.506 -0.832 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.747 0.709 0.157 1.00 0.00 H new ATOM 239 N SER A 20 2.785 1.903 3.130 1.00 0.00 N ATOM 240 CA SER A 20 1.807 1.999 4.194 1.00 0.00 C ATOM 241 C SER A 20 0.416 1.824 3.599 1.00 0.00 C ATOM 242 O SER A 20 0.206 2.109 2.419 1.00 0.00 O ATOM 243 CB SER A 20 1.927 3.352 4.905 1.00 0.00 C ATOM 244 OG SER A 20 1.118 3.398 6.068 1.00 0.00 O ATOM 0 H SER A 20 3.017 2.796 2.696 1.00 0.00 H new ATOM 0 HA SER A 20 1.985 1.217 4.932 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.967 3.531 5.176 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.633 4.150 4.224 1.00 0.00 H new ATOM 0 HG SER A 20 1.217 4.272 6.501 1.00 0.00 H new ATOM 250 N CYS A 21 -0.523 1.344 4.391 1.00 0.00 N ATOM 251 CA CYS A 21 -1.868 1.123 3.894 1.00 0.00 C ATOM 252 C CYS A 21 -2.733 2.366 4.026 1.00 0.00 C ATOM 253 O CYS A 21 -3.420 2.568 5.029 1.00 0.00 O ATOM 254 CB CYS A 21 -2.533 -0.053 4.615 1.00 0.00 C ATOM 255 SG CYS A 21 -4.262 -0.358 4.108 1.00 0.00 S ATOM 0 H CYS A 21 -0.383 1.101 5.372 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.778 0.885 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.948 -0.955 4.433 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.508 0.132 5.689 1.00 0.00 H new ATOM 260 N SER A 22 -2.739 3.167 2.975 1.00 0.00 N ATOM 261 CA SER A 22 -3.567 4.351 2.916 1.00 0.00 C ATOM 262 C SER A 22 -4.895 3.925 2.309 1.00 0.00 C ATOM 263 O SER A 22 -5.230 4.313 1.188 1.00 0.00 O ATOM 264 CB SER A 22 -2.892 5.432 2.069 1.00 0.00 C ATOM 265 OG SER A 22 -1.554 5.636 2.495 1.00 0.00 O ATOM 0 H SER A 22 -2.170 3.013 2.142 1.00 0.00 H new ATOM 0 HA SER A 22 -3.720 4.778 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.905 5.140 1.019 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.451 6.365 2.147 1.00 0.00 H new ATOM 0 HG SER A 22 -1.347 6.594 2.476 1.00 0.00 H new ATOM 271 N TRP A 23 -5.578 3.048 3.052 1.00 0.00 N ATOM 272 CA TRP A 23 -6.843 2.426 2.655 1.00 0.00 C ATOM 273 C TRP A 23 -7.641 3.259 1.654 1.00 0.00 C ATOM 274 O TRP A 23 -7.944 4.427 1.897 1.00 0.00 O ATOM 275 CB TRP A 23 -7.708 2.154 3.884 1.00 0.00 C ATOM 276 CG TRP A 23 -8.733 1.087 3.649 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.511 -0.257 3.592 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.134 1.273 3.412 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.688 -0.922 3.353 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.700 -0.004 3.237 1.00 0.00 C ATOM 281 CE3 TRP A 23 -10.965 2.395 3.337 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.058 -0.190 2.992 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.313 2.209 3.092 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.848 0.925 2.923 1.00 0.00 C ATOM 0 H TRP A 23 -5.256 2.744 3.971 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.578 1.492 2.159 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.067 1.859 4.715 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.210 3.075 4.180 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.548 -0.730 3.717 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.793 -1.934 3.275 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.562 3.388 3.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.473 -1.179 2.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.965 3.068 3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.906 0.813 2.734 1.00 0.00 H new ATOM 295 N PRO A 24 -7.987 2.657 0.504 1.00 0.00 N ATOM 296 CA PRO A 24 -7.652 1.275 0.175 1.00 0.00 C ATOM 297 C PRO A 24 -6.418 1.127 -0.729 1.00 0.00 C ATOM 298 O PRO A 24 -6.325 0.165 -1.488 1.00 0.00 O ATOM 299 CB PRO A 24 -8.905 0.849 -0.584 1.00 0.00 C ATOM 300 CG PRO A 24 -9.367 2.088 -1.296 1.00 0.00 C ATOM 301 CD PRO A 24 -8.757 3.275 -0.578 1.00 0.00 C ATOM 0 HA PRO A 24 -7.398 0.689 1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.686 0.047 -1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.671 0.476 0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.056 2.069 -2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.455 2.152 -1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.120 3.862 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.522 3.949 -0.193 1.00 0.00 H new ATOM 309 N VAL A 25 -5.477 2.065 -0.666 1.00 0.00 N ATOM 310 CA VAL A 25 -4.284 1.998 -1.514 1.00 0.00 C ATOM 311 C VAL A 25 -2.996 2.084 -0.691 1.00 0.00 C ATOM 312 O VAL A 25 -2.914 2.845 0.263 1.00 0.00 O ATOM 313 CB VAL A 25 -4.285 3.131 -2.570 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.096 3.004 -3.513 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.588 3.137 -3.357 1.00 0.00 C ATOM 0 H VAL A 25 -5.513 2.873 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.315 1.032 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.198 4.079 -2.039 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.123 3.813 -4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.170 3.062 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.143 2.046 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.565 3.941 -4.092 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.709 2.182 -3.868 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.424 3.292 -2.675 1.00 0.00 H new ATOM 325 N CYS A 26 -1.986 1.311 -1.070 1.00 0.00 N ATOM 326 CA CYS A 26 -0.719 1.329 -0.362 1.00 0.00 C ATOM 327 C CYS A 26 0.209 2.393 -0.940 1.00 0.00 C ATOM 328 O CYS A 26 0.389 2.481 -2.158 1.00 0.00 O ATOM 329 CB CYS A 26 -0.056 -0.043 -0.432 1.00 0.00 C ATOM 330 SG CYS A 26 -0.977 -1.350 0.437 1.00 0.00 S ATOM 0 H CYS A 26 -2.022 0.668 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.914 1.574 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.060 -0.327 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.946 0.026 -0.008 1.00 0.00 H new ATOM 335 N THR A 27 0.790 3.202 -0.063 1.00 0.00 N ATOM 336 CA THR A 27 1.694 4.263 -0.477 1.00 0.00 C ATOM 337 C THR A 27 3.040 4.125 0.226 1.00 0.00 C ATOM 338 O THR A 27 3.103 3.969 1.444 1.00 0.00 O ATOM 339 CB THR A 27 1.108 5.657 -0.167 1.00 0.00 C ATOM 340 OG1 THR A 27 0.844 5.777 1.238 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.174 5.901 -0.950 1.00 0.00 C ATOM 0 H THR A 27 0.649 3.141 0.945 1.00 0.00 H new ATOM 0 HA THR A 27 1.829 4.169 -1.554 1.00 0.00 H new ATOM 0 HB THR A 27 1.842 6.405 -0.467 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.116 5.669 1.401 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.564 6.891 -0.711 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.035 5.841 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.913 5.146 -0.682 1.00 0.00 H new ATOM 349 N ARG A 28 4.116 4.193 -0.534 1.00 0.00 N ATOM 350 CA ARG A 28 5.446 4.086 0.035 1.00 0.00 C ATOM 351 C ARG A 28 5.926 5.474 0.427 1.00 0.00 C ATOM 352 O ARG A 28 6.198 6.313 -0.435 1.00 0.00 O ATOM 353 CB ARG A 28 6.405 3.430 -0.967 1.00 0.00 C ATOM 354 CG ARG A 28 7.645 2.824 -0.327 1.00 0.00 C ATOM 355 CD ARG A 28 8.708 3.872 -0.039 1.00 0.00 C ATOM 356 NE ARG A 28 9.676 3.419 0.964 1.00 0.00 N ATOM 357 CZ ARG A 28 10.527 2.402 0.797 1.00 0.00 C ATOM 358 NH1 ARG A 28 10.570 1.737 -0.354 1.00 0.00 N ATOM 359 NH2 ARG A 28 11.344 2.056 1.788 1.00 0.00 N ATOM 0 H ARG A 28 4.096 4.322 -1.546 1.00 0.00 H new ATOM 0 HA ARG A 28 5.419 3.455 0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.870 2.650 -1.510 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.714 4.175 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.367 2.325 0.601 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.058 2.061 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.233 4.118 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.229 4.787 0.309 1.00 0.00 H new ATOM 0 HE ARG A 28 9.702 3.916 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.950 2.002 -1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.223 0.962 -0.471 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.319 2.566 2.671 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.995 1.281 1.665 1.00 0.00 H new ATOM 373 N ASN A 29 5.997 5.712 1.734 1.00 0.00 N ATOM 374 CA ASN A 29 6.414 7.008 2.270 1.00 0.00 C ATOM 375 C ASN A 29 5.547 8.125 1.698 1.00 0.00 C ATOM 376 O ASN A 29 6.030 9.221 1.421 1.00 0.00 O ATOM 377 CB ASN A 29 7.897 7.284 1.979 1.00 0.00 C ATOM 378 CG ASN A 29 8.834 6.512 2.892 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.865 5.280 2.884 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.611 7.234 3.684 1.00 0.00 N ATOM 0 H ASN A 29 5.770 5.020 2.448 1.00 0.00 H new ATOM 0 HA ASN A 29 6.284 6.978 3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.113 7.024 0.943 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.090 8.351 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.264 6.772 4.316 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.556 8.252 3.662 1.00 0.00 H new