USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 1 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : A 1 ASN N :NH3+ -163:sc= 0 (180deg=-0.33) USER MOD Single : A 10 GLN : amide:sc= -0.0673 X(o=-0.067,f=-0.39) USER MOD Single : A 11 HIS : no HD1:sc= -0.0437 X(o=-0.044,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc=-0.00945 X(o=-0.0095,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.465 -5.798 -7.721 1.00 1.00 N ATOM 2 CA ASN A 1 -2.027 -4.893 -6.626 1.00 1.00 C ATOM 3 C ASN A 1 -2.565 -5.359 -5.277 1.00 1.00 C ATOM 4 O ASN A 1 -3.559 -6.080 -5.210 1.00 1.00 O ATOM 5 CB ASN A 1 -2.527 -3.480 -6.933 1.00 1.00 C ATOM 6 CG ASN A 1 -2.182 -3.037 -8.342 1.00 1.00 C ATOM 7 OD1 ASN A 1 -3.011 -3.113 -9.250 1.00 1.00 O ATOM 8 ND2 ASN A 1 -0.953 -2.572 -8.531 1.00 1.00 N ATOM 0 H1 ASN A 1 -1.871 -5.641 -8.560 1.00 1.00 H new ATOM 0 H2 ASN A 1 -2.373 -6.787 -7.412 1.00 1.00 H new ATOM 0 H3 ASN A 1 -3.458 -5.600 -7.958 1.00 1.00 H new ATOM 0 HA ASN A 1 -0.939 -4.903 -6.567 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -3.608 -3.443 -6.798 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.092 -2.781 -6.219 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -0.663 -2.260 -9.458 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -0.299 -2.527 -7.750 1.00 1.00 H new ATOM 17 N ASP A 2 -1.900 -4.941 -4.205 1.00 1.00 N ATOM 18 CA ASP A 2 -2.313 -5.317 -2.857 1.00 1.00 C ATOM 19 C ASP A 2 -3.465 -4.435 -2.377 1.00 1.00 C ATOM 20 O ASP A 2 -3.365 -3.208 -2.395 1.00 1.00 O ATOM 21 CB ASP A 2 -1.132 -5.201 -1.891 1.00 1.00 C ATOM 22 CG ASP A 2 -0.366 -6.503 -1.757 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.827 -7.389 -1.007 1.00 1.00 O ATOM 24 OD2 ASP A 2 0.695 -6.637 -2.402 1.00 1.00 O ATOM 0 H ASP A 2 -1.075 -4.343 -4.243 1.00 1.00 H new ATOM 0 HA ASP A 2 -2.655 -6.352 -2.881 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.457 -4.419 -2.239 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.497 -4.894 -0.911 1.00 1.00 H new ATOM 29 N PRO A 3 -4.580 -5.047 -1.936 1.00 1.00 N ATOM 30 CA PRO A 3 -5.746 -4.301 -1.451 1.00 1.00 C ATOM 31 C PRO A 3 -5.422 -3.472 -0.223 1.00 1.00 C ATOM 32 O PRO A 3 -5.906 -2.352 -0.065 1.00 1.00 O ATOM 33 CB PRO A 3 -6.765 -5.393 -1.108 1.00 1.00 C ATOM 34 CG PRO A 3 -5.956 -6.632 -0.930 1.00 1.00 C ATOM 35 CD PRO A 3 -4.794 -6.503 -1.871 1.00 1.00 C ATOM 0 HA PRO A 3 -6.109 -3.589 -2.193 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.316 -5.148 -0.200 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.499 -5.512 -1.905 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.615 -6.731 0.101 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -6.546 -7.520 -1.157 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -3.913 -7.024 -1.498 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.020 -6.922 -2.852 1.00 1.00 H new ATOM 43 N CYS A 4 -4.595 -4.034 0.638 1.00 1.00 N ATOM 44 CA CYS A 4 -4.185 -3.356 1.859 1.00 1.00 C ATOM 45 C CYS A 4 -3.379 -2.109 1.520 1.00 1.00 C ATOM 46 O CYS A 4 -3.794 -0.989 1.818 1.00 1.00 O ATOM 47 CB CYS A 4 -3.370 -4.310 2.748 1.00 1.00 C ATOM 48 SG CYS A 4 -2.161 -3.500 3.856 1.00 1.00 S ATOM 0 H CYS A 4 -4.191 -4.963 0.516 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.074 -3.050 2.411 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.061 -4.894 3.356 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.837 -5.012 2.107 1.00 1.00 H new ATOM 53 N GLU A 5 -2.231 -2.309 0.886 1.00 1.00 N ATOM 54 CA GLU A 5 -1.379 -1.196 0.499 1.00 1.00 C ATOM 55 C GLU A 5 -2.151 -0.217 -0.375 1.00 1.00 C ATOM 56 O GLU A 5 -1.876 0.980 -0.368 1.00 1.00 O ATOM 57 CB GLU A 5 -0.138 -1.703 -0.241 1.00 1.00 C ATOM 58 CG GLU A 5 0.640 -2.758 0.529 1.00 1.00 C ATOM 59 CD GLU A 5 1.318 -3.763 -0.382 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.670 -3.390 -1.520 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.496 -4.923 0.044 1.00 1.00 O ATOM 0 H GLU A 5 -1.871 -3.228 0.630 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.056 -0.678 1.402 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.442 -2.117 -1.202 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.520 -0.859 -0.451 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.392 -2.269 1.149 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.037 -3.283 1.203 1.00 1.00 H new ATOM 68 N GLU A 6 -3.133 -0.733 -1.115 1.00 1.00 N ATOM 69 CA GLU A 6 -3.955 0.106 -1.979 1.00 1.00 C ATOM 70 C GLU A 6 -4.866 0.995 -1.143 1.00 1.00 C ATOM 71 O GLU A 6 -4.875 2.223 -1.294 1.00 1.00 O ATOM 72 CB GLU A 6 -4.790 -0.759 -2.925 1.00 1.00 C ATOM 73 CG GLU A 6 -4.088 -1.082 -4.234 1.00 1.00 C ATOM 74 CD GLU A 6 -4.606 -0.253 -5.393 1.00 1.00 C ATOM 75 OE1 GLU A 6 -4.130 0.888 -5.566 1.00 1.00 O ATOM 76 OE2 GLU A 6 -5.487 -0.745 -6.127 1.00 1.00 O ATOM 0 H GLU A 6 -3.376 -1.724 -1.132 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.296 0.739 -2.573 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.047 -1.691 -2.421 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.727 -0.245 -3.142 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -3.018 -0.911 -4.120 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -4.220 -2.140 -4.461 1.00 1.00 H new ATOM 83 N VAL A 7 -5.616 0.369 -0.244 1.00 1.00 N ATOM 84 CA VAL A 7 -6.515 1.096 0.636 1.00 1.00 C ATOM 85 C VAL A 7 -5.714 2.033 1.526 1.00 1.00 C ATOM 86 O VAL A 7 -6.183 3.104 1.914 1.00 1.00 O ATOM 87 CB VAL A 7 -7.340 0.134 1.505 1.00 1.00 C ATOM 88 CG1 VAL A 7 -8.117 0.888 2.576 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.277 -0.693 0.639 1.00 1.00 C ATOM 0 H VAL A 7 -5.617 -0.642 -0.107 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.204 1.673 0.019 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.650 -0.542 2.010 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.691 0.181 3.175 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.421 1.427 3.219 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.796 1.597 2.102 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.854 -1.369 1.270 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.956 -0.030 0.102 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.694 -1.273 -0.076 1.00 1.00 H new ATOM 99 N CYS A 8 -4.493 1.617 1.834 1.00 1.00 N ATOM 100 CA CYS A 8 -3.598 2.402 2.664 1.00 1.00 C ATOM 101 C CYS A 8 -2.970 3.522 1.843 1.00 1.00 C ATOM 102 O CYS A 8 -2.763 4.629 2.342 1.00 1.00 O ATOM 103 CB CYS A 8 -2.533 1.481 3.273 1.00 1.00 C ATOM 104 SG CYS A 8 -0.860 2.185 3.408 1.00 1.00 S ATOM 0 H CYS A 8 -4.100 0.731 1.516 1.00 1.00 H new ATOM 0 HA CYS A 8 -4.156 2.865 3.478 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.863 1.184 4.268 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.477 0.574 2.671 1.00 1.00 H new ATOM 109 N ILE A 9 -2.686 3.236 0.575 1.00 1.00 N ATOM 110 CA ILE A 9 -2.105 4.236 -0.310 1.00 1.00 C ATOM 111 C ILE A 9 -3.055 5.418 -0.435 1.00 1.00 C ATOM 112 O ILE A 9 -2.646 6.574 -0.339 1.00 1.00 O ATOM 113 CB ILE A 9 -1.787 3.646 -1.710 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.316 3.881 -2.055 1.00 1.00 C ATOM 115 CG2 ILE A 9 -2.687 4.232 -2.794 1.00 1.00 C ATOM 116 CD1 ILE A 9 0.033 5.342 -2.234 1.00 1.00 C ATOM 0 H ILE A 9 -2.848 2.327 0.142 1.00 1.00 H new ATOM 0 HA ILE A 9 -1.162 4.570 0.124 1.00 1.00 H new ATOM 0 HB ILE A 9 -1.982 2.574 -1.670 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.306 3.461 -1.265 1.00 1.00 H new ATOM 0 HG13 ILE A 9 -0.075 3.343 -2.972 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -2.430 3.792 -3.757 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -3.729 4.012 -2.560 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -2.546 5.312 -2.840 1.00 1.00 H new ATOM 0 HD11 ILE A 9 1.091 5.436 -2.477 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.564 5.762 -3.043 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.177 5.882 -1.311 1.00 1.00 H new ATOM 128 N GLN A 10 -4.332 5.112 -0.632 1.00 1.00 N ATOM 129 CA GLN A 10 -5.350 6.147 -0.748 1.00 1.00 C ATOM 130 C GLN A 10 -5.389 7.008 0.513 1.00 1.00 C ATOM 131 O GLN A 10 -5.884 8.136 0.491 1.00 1.00 O ATOM 132 CB GLN A 10 -6.724 5.520 -0.997 1.00 1.00 C ATOM 133 CG GLN A 10 -7.050 5.330 -2.470 1.00 1.00 C ATOM 134 CD GLN A 10 -8.265 6.124 -2.908 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.477 7.252 -2.463 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.071 5.536 -3.785 1.00 1.00 N ATOM 0 H GLN A 10 -4.685 4.159 -0.714 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.094 6.782 -1.596 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.769 4.553 -0.496 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.489 6.150 -0.543 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.190 5.629 -3.070 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.223 4.272 -2.666 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.856 4.599 -4.127 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.905 6.021 -4.116 1.00 1.00 H new ATOM 145 N HIS A 11 -4.862 6.469 1.609 1.00 1.00 N ATOM 146 CA HIS A 11 -4.834 7.183 2.881 1.00 1.00 C ATOM 147 C HIS A 11 -3.492 7.870 3.101 1.00 1.00 C ATOM 148 O HIS A 11 -3.403 9.098 3.117 1.00 1.00 O ATOM 149 CB HIS A 11 -5.113 6.218 4.033 1.00 1.00 C ATOM 150 CG HIS A 11 -6.544 5.790 4.125 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.140 5.407 5.308 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.501 5.684 3.173 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.401 5.084 5.080 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.645 5.245 3.792 1.00 1.00 N ATOM 0 H HIS A 11 -4.448 5.538 1.641 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.610 7.948 2.851 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.485 5.335 3.916 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.824 6.692 4.971 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.386 5.904 2.122 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.111 4.746 5.820 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.539 5.071 3.332 1.00 1.00 H new ATOM 163 N THR A 12 -2.453 7.066 3.282 1.00 1.00 N ATOM 164 CA THR A 12 -1.108 7.584 3.516 1.00 1.00 C ATOM 165 C THR A 12 -0.542 8.239 2.259 1.00 1.00 C ATOM 166 O THR A 12 0.086 9.296 2.326 1.00 1.00 O ATOM 167 CB THR A 12 -0.186 6.459 4.002 1.00 1.00 C ATOM 168 OG1 THR A 12 0.819 6.967 4.860 1.00 1.00 O ATOM 169 CG2 THR A 12 0.504 5.701 2.888 1.00 1.00 C ATOM 0 H THR A 12 -2.515 6.048 3.271 1.00 1.00 H new ATOM 0 HA THR A 12 -1.167 8.349 4.290 1.00 1.00 H new ATOM 0 HB THR A 12 -0.846 5.767 4.525 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.395 6.233 5.160 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.137 4.923 3.315 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.245 5.245 2.240 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.117 6.389 2.305 1.00 1.00 H new ATOM 177 N GLY A 13 -0.771 7.605 1.118 1.00 1.00 N ATOM 178 CA GLY A 13 -0.284 8.134 -0.136 1.00 1.00 C ATOM 179 C GLY A 13 1.147 7.727 -0.432 1.00 1.00 C ATOM 180 O GLY A 13 1.885 8.468 -1.081 1.00 1.00 O ATOM 0 H GLY A 13 -1.288 6.729 1.040 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.929 7.790 -0.945 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.350 9.222 -0.116 1.00 1.00 H new ATOM 184 N ASP A 14 1.539 6.547 0.039 1.00 1.00 N ATOM 185 CA ASP A 14 2.894 6.052 -0.191 1.00 1.00 C ATOM 186 C ASP A 14 2.893 4.550 -0.455 1.00 1.00 C ATOM 187 O ASP A 14 2.798 3.730 0.467 1.00 1.00 O ATOM 188 CB ASP A 14 3.791 6.385 0.995 1.00 1.00 C ATOM 189 CG ASP A 14 5.260 6.178 0.682 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.581 5.227 -0.062 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.091 6.967 1.182 1.00 1.00 O ATOM 0 H ASP A 14 0.943 5.919 0.579 1.00 1.00 H new ATOM 0 HA ASP A 14 3.289 6.549 -1.077 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.628 7.421 1.292 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.512 5.762 1.845 1.00 1.00 H new ATOM 196 N VAL A 15 2.999 4.205 -1.731 1.00 1.00 N ATOM 197 CA VAL A 15 3.004 2.816 -2.161 1.00 1.00 C ATOM 198 C VAL A 15 4.150 2.036 -1.539 1.00 1.00 C ATOM 199 O VAL A 15 3.938 1.221 -0.648 1.00 1.00 O ATOM 200 CB VAL A 15 3.095 2.711 -3.693 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.112 1.256 -4.141 1.00 1.00 C ATOM 202 CG2 VAL A 15 1.952 3.464 -4.354 1.00 1.00 C ATOM 0 H VAL A 15 3.084 4.878 -2.493 1.00 1.00 H new ATOM 0 HA VAL A 15 2.063 2.382 -1.823 1.00 1.00 H new ATOM 0 HB VAL A 15 4.033 3.170 -4.006 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.177 1.211 -5.228 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.974 0.751 -3.705 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.197 0.763 -3.811 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.037 3.376 -5.437 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.001 3.041 -4.029 1.00 1.00 H new ATOM 0 HG23 VAL A 15 1.997 4.516 -4.071 1.00 1.00 H new ATOM 212 N LYS A 16 5.361 2.284 -2.021 1.00 1.00 N ATOM 213 CA LYS A 16 6.547 1.593 -1.519 1.00 1.00 C ATOM 214 C LYS A 16 6.543 1.512 0.003 1.00 1.00 C ATOM 215 O LYS A 16 6.993 0.523 0.583 1.00 1.00 O ATOM 216 CB LYS A 16 7.816 2.296 -2.002 1.00 1.00 C ATOM 217 CG LYS A 16 8.315 1.797 -3.348 1.00 1.00 C ATOM 218 CD LYS A 16 9.593 2.509 -3.768 1.00 1.00 C ATOM 219 CE LYS A 16 10.686 1.519 -4.142 1.00 1.00 C ATOM 220 NZ LYS A 16 11.268 0.855 -2.944 1.00 1.00 N ATOM 0 H LYS A 16 5.550 2.960 -2.761 1.00 1.00 H new ATOM 0 HA LYS A 16 6.529 0.576 -1.911 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.624 3.367 -2.070 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.602 2.159 -1.259 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.496 0.723 -3.295 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.545 1.953 -4.103 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.385 3.161 -4.616 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.940 3.146 -2.954 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.277 0.763 -4.813 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.474 2.038 -4.688 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.009 0.188 -3.242 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.681 1.573 -2.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.522 0.339 -2.436 1.00 1.00 H new ATOM 234 N ALA A 17 6.030 2.554 0.645 1.00 1.00 N ATOM 235 CA ALA A 17 5.971 2.586 2.098 1.00 1.00 C ATOM 236 C ALA A 17 5.079 1.476 2.625 1.00 1.00 C ATOM 237 O ALA A 17 5.508 0.658 3.442 1.00 1.00 O ATOM 238 CB ALA A 17 5.484 3.938 2.587 1.00 1.00 C ATOM 0 H ALA A 17 5.652 3.382 0.185 1.00 1.00 H new ATOM 0 HA ALA A 17 6.979 2.426 2.481 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.448 3.939 3.676 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.167 4.716 2.246 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.487 4.131 2.190 1.00 1.00 H new ATOM 244 N CYS A 18 3.837 1.439 2.156 1.00 1.00 N ATOM 245 CA CYS A 18 2.917 0.403 2.602 1.00 1.00 C ATOM 246 C CYS A 18 3.328 -0.951 2.052 1.00 1.00 C ATOM 247 O CYS A 18 3.067 -1.988 2.656 1.00 1.00 O ATOM 248 CB CYS A 18 1.496 0.721 2.175 1.00 1.00 C ATOM 249 SG CYS A 18 0.289 0.521 3.520 1.00 1.00 S ATOM 0 H CYS A 18 3.451 2.100 1.482 1.00 1.00 H new ATOM 0 HA CYS A 18 2.956 0.369 3.691 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.454 1.746 1.806 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.218 0.072 1.345 1.00 1.00 H new ATOM 254 N GLU A 19 3.977 -0.928 0.900 1.00 1.00 N ATOM 255 CA GLU A 19 4.442 -2.149 0.254 1.00 1.00 C ATOM 256 C GLU A 19 5.237 -2.999 1.235 1.00 1.00 C ATOM 257 O GLU A 19 5.054 -4.213 1.318 1.00 1.00 O ATOM 258 CB GLU A 19 5.302 -1.812 -0.958 1.00 1.00 C ATOM 259 CG GLU A 19 4.509 -1.334 -2.151 1.00 1.00 C ATOM 260 CD GLU A 19 4.755 -2.165 -3.395 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.699 -1.844 -4.147 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.002 -3.138 -3.616 1.00 1.00 O ATOM 0 H GLU A 19 4.196 -0.073 0.389 1.00 1.00 H new ATOM 0 HA GLU A 19 3.572 -2.716 -0.077 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.022 -1.042 -0.679 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.874 -2.695 -1.243 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.447 -1.359 -1.908 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.765 -0.295 -2.358 1.00 1.00 H new ATOM 269 N GLU A 20 6.114 -2.341 1.985 1.00 1.00 N ATOM 270 CA GLU A 20 6.937 -3.020 2.976 1.00 1.00 C ATOM 271 C GLU A 20 6.230 -3.059 4.327 1.00 1.00 C ATOM 272 O GLU A 20 6.405 -3.999 5.103 1.00 1.00 O ATOM 273 CB GLU A 20 8.290 -2.319 3.114 1.00 1.00 C ATOM 274 CG GLU A 20 9.353 -2.857 2.169 1.00 1.00 C ATOM 275 CD GLU A 20 10.760 -2.618 2.680 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.212 -3.387 3.553 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.410 -1.663 2.205 1.00 1.00 O ATOM 0 H GLU A 20 6.273 -1.335 1.924 1.00 1.00 H new ATOM 0 HA GLU A 20 7.101 -4.044 2.640 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.158 -1.253 2.930 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.641 -2.424 4.140 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.199 -3.926 2.025 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.239 -2.385 1.193 1.00 1.00 H new ATOM 284 N ALA A 21 5.432 -2.030 4.603 1.00 1.00 N ATOM 285 CA ALA A 21 4.700 -1.946 5.864 1.00 1.00 C ATOM 286 C ALA A 21 3.562 -2.965 5.925 1.00 1.00 C ATOM 287 O ALA A 21 3.090 -3.313 7.007 1.00 1.00 O ATOM 288 CB ALA A 21 4.158 -0.539 6.061 1.00 1.00 C ATOM 0 H ALA A 21 5.276 -1.244 3.972 1.00 1.00 H new ATOM 0 HA ALA A 21 5.396 -2.180 6.670 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.614 -0.487 7.004 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.985 0.170 6.080 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.486 -0.290 5.240 1.00 1.00 H new ATOM 294 N CYS A 22 3.125 -3.439 4.761 1.00 1.00 N ATOM 295 CA CYS A 22 2.042 -4.417 4.691 1.00 1.00 C ATOM 296 C CYS A 22 2.515 -5.723 4.056 1.00 1.00 C ATOM 297 O CYS A 22 1.706 -6.594 3.734 1.00 1.00 O ATOM 298 CB CYS A 22 0.864 -3.851 3.894 1.00 1.00 C ATOM 299 SG CYS A 22 -0.655 -4.856 3.999 1.00 1.00 S ATOM 0 H CYS A 22 3.503 -3.163 3.855 1.00 1.00 H new ATOM 0 HA CYS A 22 1.719 -4.628 5.710 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.647 -2.845 4.252 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.156 -3.761 2.848 1.00 1.00 H new ATOM 304 N GLN A 23 3.826 -5.856 3.875 1.00 1.00 N ATOM 305 CA GLN A 23 4.396 -7.058 3.278 1.00 1.00 C ATOM 306 C GLN A 23 4.085 -8.288 4.126 1.00 1.00 C ATOM 307 O GLN A 23 3.423 -9.211 3.608 1.00 1.00 O ATOM 308 CB GLN A 23 5.910 -6.901 3.113 1.00 1.00 C ATOM 309 CG GLN A 23 6.345 -6.682 1.672 1.00 1.00 C ATOM 310 CD GLN A 23 7.414 -7.661 1.230 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.280 -8.871 1.415 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.485 -7.142 0.641 1.00 1.00 N ATOM 313 OXT GLN A 23 4.508 -8.315 5.301 1.00 1.00 O ATOM 0 H GLN A 23 4.512 -5.147 4.133 1.00 1.00 H new ATOM 0 HA GLN A 23 3.944 -7.196 2.296 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.248 -6.059 3.718 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.404 -7.792 3.502 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.479 -6.775 1.017 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.721 -5.665 1.561 1.00 1.00 H new ATOM 0 HE21 GLN A 23 8.555 -6.133 0.508 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.238 -7.752 0.322 1.00 1.00 H new TER 322 GLN A 23