USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.029) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 0.184 (180deg=0.0316) USER MOD Single : A 23 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -4.071 -5.435 -4.094 1.00 1.00 N ATOM 18 CA ASP A 2 -4.535 -5.819 -2.766 1.00 1.00 C ATOM 19 C ASP A 2 -5.201 -4.640 -2.059 1.00 1.00 C ATOM 20 O ASP A 2 -4.753 -3.499 -2.181 1.00 1.00 O ATOM 21 CB ASP A 2 -3.365 -6.341 -1.927 1.00 1.00 C ATOM 22 CG ASP A 2 -3.388 -7.849 -1.782 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.984 -8.543 -2.739 1.00 1.00 O ATOM 24 OD2 ASP A 2 -3.809 -8.336 -0.712 1.00 1.00 O ATOM 0 HA ASP A 2 -5.274 -6.612 -2.880 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.426 -6.037 -2.389 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.397 -5.883 -0.939 1.00 1.00 H new ATOM 29 N PRO A 3 -6.282 -4.900 -1.302 1.00 1.00 N ATOM 30 CA PRO A 3 -7.002 -3.853 -0.573 1.00 1.00 C ATOM 31 C PRO A 3 -6.103 -3.129 0.409 1.00 1.00 C ATOM 32 O PRO A 3 -6.198 -1.916 0.585 1.00 1.00 O ATOM 33 CB PRO A 3 -8.108 -4.612 0.170 1.00 1.00 C ATOM 34 CG PRO A 3 -7.669 -6.037 0.173 1.00 1.00 C ATOM 35 CD PRO A 3 -6.881 -6.227 -1.089 1.00 1.00 C ATOM 0 HA PRO A 3 -7.385 -3.082 -1.242 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.230 -4.235 1.186 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.069 -4.497 -0.331 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.060 -6.256 1.050 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.526 -6.710 0.203 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.121 -7.001 -0.979 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.518 -6.522 -1.923 1.00 1.00 H new ATOM 43 N CYS A 4 -5.223 -3.888 1.035 1.00 1.00 N ATOM 44 CA CYS A 4 -4.281 -3.336 2.000 1.00 1.00 C ATOM 45 C CYS A 4 -3.433 -2.253 1.343 1.00 1.00 C ATOM 46 O CYS A 4 -3.608 -1.061 1.610 1.00 1.00 O ATOM 47 CB CYS A 4 -3.394 -4.455 2.563 1.00 1.00 C ATOM 48 SG CYS A 4 -1.835 -3.895 3.326 1.00 1.00 S ATOM 0 H CYS A 4 -5.138 -4.895 0.894 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.834 -2.885 2.824 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.965 -5.011 3.306 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.157 -5.150 1.757 1.00 1.00 H new ATOM 53 N GLU A 5 -2.526 -2.674 0.470 1.00 1.00 N ATOM 54 CA GLU A 5 -1.665 -1.742 -0.240 1.00 1.00 C ATOM 55 C GLU A 5 -2.500 -0.649 -0.903 1.00 1.00 C ATOM 56 O GLU A 5 -2.057 0.496 -1.039 1.00 1.00 O ATOM 57 CB GLU A 5 -0.830 -2.494 -1.274 1.00 1.00 C ATOM 58 CG GLU A 5 0.632 -2.620 -0.885 1.00 1.00 C ATOM 59 CD GLU A 5 1.555 -1.864 -1.821 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.835 -2.382 -2.923 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.998 -0.757 -1.451 1.00 1.00 O ATOM 0 H GLU A 5 -2.369 -3.655 0.238 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.990 -1.266 0.471 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.249 -3.490 -1.415 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.901 -1.980 -2.233 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.767 -2.247 0.130 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.912 -3.673 -0.878 1.00 1.00 H new ATOM 68 N GLU A 6 -3.721 -1.009 -1.295 1.00 1.00 N ATOM 69 CA GLU A 6 -4.631 -0.062 -1.927 1.00 1.00 C ATOM 70 C GLU A 6 -5.113 0.971 -0.917 1.00 1.00 C ATOM 71 O GLU A 6 -5.248 2.152 -1.237 1.00 1.00 O ATOM 72 CB GLU A 6 -5.826 -0.796 -2.538 1.00 1.00 C ATOM 73 CG GLU A 6 -5.604 -1.227 -3.978 1.00 1.00 C ATOM 74 CD GLU A 6 -5.512 -0.049 -4.930 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.568 0.402 -5.419 1.00 1.00 O ATOM 76 OE2 GLU A 6 -4.382 0.420 -5.184 1.00 1.00 O ATOM 0 H GLU A 6 -4.101 -1.949 -1.185 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.091 0.453 -2.722 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -6.048 -1.676 -1.934 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.702 -0.148 -2.492 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -4.687 -1.813 -4.041 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.421 -1.878 -4.289 1.00 1.00 H new ATOM 83 N VAL A 7 -5.358 0.518 0.307 1.00 1.00 N ATOM 84 CA VAL A 7 -5.812 1.400 1.369 1.00 1.00 C ATOM 85 C VAL A 7 -4.713 2.386 1.731 1.00 1.00 C ATOM 86 O VAL A 7 -4.976 3.558 1.999 1.00 1.00 O ATOM 87 CB VAL A 7 -6.228 0.605 2.619 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.502 1.534 3.795 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.447 -0.258 2.323 1.00 1.00 C ATOM 0 H VAL A 7 -5.249 -0.457 0.586 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.685 1.942 1.004 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.399 -0.048 2.893 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.794 0.944 4.664 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.601 2.102 4.028 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.307 2.221 3.536 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.726 -0.813 3.219 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.277 0.378 2.016 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.211 -0.958 1.522 1.00 1.00 H new ATOM 99 N CYS A 8 -3.477 1.902 1.720 1.00 1.00 N ATOM 100 CA CYS A 8 -2.330 2.747 2.034 1.00 1.00 C ATOM 101 C CYS A 8 -2.166 3.826 0.983 1.00 1.00 C ATOM 102 O CYS A 8 -2.283 5.016 1.274 1.00 1.00 O ATOM 103 CB CYS A 8 -1.046 1.924 2.100 1.00 1.00 C ATOM 104 SG CYS A 8 -0.965 0.758 3.490 1.00 1.00 S ATOM 0 H CYS A 8 -3.243 0.934 1.498 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.513 3.203 3.007 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.939 1.367 1.169 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.197 2.604 2.164 1.00 1.00 H new ATOM 109 N ILE A 9 -1.892 3.405 -0.245 1.00 1.00 N ATOM 110 CA ILE A 9 -1.710 4.340 -1.342 1.00 1.00 C ATOM 111 C ILE A 9 -2.882 5.317 -1.423 1.00 1.00 C ATOM 112 O ILE A 9 -2.695 6.512 -1.651 1.00 1.00 O ATOM 113 CB ILE A 9 -1.538 3.595 -2.679 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.184 2.883 -2.702 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.665 4.552 -3.857 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.296 1.390 -2.898 1.00 1.00 C ATOM 0 H ILE A 9 -1.792 2.424 -0.504 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.800 4.908 -1.149 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.330 2.852 -2.770 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.425 3.303 -3.502 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.339 3.081 -1.766 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.540 4.001 -4.789 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.650 5.019 -3.842 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.897 5.322 -3.785 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.700 0.948 -2.904 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.879 0.959 -2.084 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.791 1.184 -3.847 1.00 1.00 H new ATOM 128 N GLN A 10 -4.087 4.804 -1.220 1.00 1.00 N ATOM 129 CA GLN A 10 -5.281 5.639 -1.256 1.00 1.00 C ATOM 130 C GLN A 10 -5.340 6.558 -0.038 1.00 1.00 C ATOM 131 O GLN A 10 -6.028 7.579 -0.052 1.00 1.00 O ATOM 132 CB GLN A 10 -6.541 4.773 -1.316 1.00 1.00 C ATOM 133 CG GLN A 10 -6.845 4.236 -2.705 1.00 1.00 C ATOM 134 CD GLN A 10 -8.332 4.079 -2.955 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.925 3.053 -2.624 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.944 5.102 -3.542 1.00 1.00 N ATOM 0 H GLN A 10 -4.265 3.818 -1.029 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.232 6.255 -2.154 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.429 3.935 -0.628 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.392 5.359 -0.968 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.424 4.909 -3.451 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.355 3.271 -2.833 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.413 5.934 -3.800 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.945 5.055 -3.735 1.00 1.00 H new ATOM 145 N HIS A 11 -4.617 6.190 1.017 1.00 1.00 N ATOM 146 CA HIS A 11 -4.592 6.984 2.240 1.00 1.00 C ATOM 147 C HIS A 11 -3.423 7.961 2.241 1.00 1.00 C ATOM 148 O HIS A 11 -3.612 9.173 2.342 1.00 1.00 O ATOM 149 CB HIS A 11 -4.507 6.068 3.463 1.00 1.00 C ATOM 150 CG HIS A 11 -5.844 5.674 4.008 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.026 5.209 5.294 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.070 5.677 3.434 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.306 4.944 5.486 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.960 5.219 4.374 1.00 1.00 N ATOM 0 H HIS A 11 -4.042 5.348 1.048 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.516 7.560 2.285 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.953 5.168 3.195 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.939 6.571 4.245 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.304 5.983 2.425 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.743 4.566 6.399 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.964 5.109 4.235 1.00 1.00 H new ATOM 163 N THR A 12 -2.215 7.424 2.133 1.00 1.00 N ATOM 164 CA THR A 12 -1.010 8.246 2.127 1.00 1.00 C ATOM 165 C THR A 12 -0.474 8.424 0.710 1.00 1.00 C ATOM 166 O THR A 12 -0.060 9.516 0.322 1.00 1.00 O ATOM 167 CB THR A 12 0.061 7.621 3.032 1.00 1.00 C ATOM 168 OG1 THR A 12 0.897 8.623 3.584 1.00 1.00 O ATOM 169 CG2 THR A 12 0.953 6.617 2.333 1.00 1.00 C ATOM 0 H THR A 12 -2.042 6.422 2.048 1.00 1.00 H new ATOM 0 HA THR A 12 -1.267 9.232 2.514 1.00 1.00 H new ATOM 0 HB THR A 12 -0.501 7.095 3.804 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.572 8.206 4.159 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.682 6.223 3.041 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.346 5.800 1.944 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.475 7.105 1.510 1.00 1.00 H new ATOM 177 N GLY A 13 -0.483 7.340 -0.054 1.00 1.00 N ATOM 178 CA GLY A 13 0.001 7.387 -1.412 1.00 1.00 C ATOM 179 C GLY A 13 1.434 6.913 -1.536 1.00 1.00 C ATOM 180 O GLY A 13 2.154 7.324 -2.445 1.00 1.00 O ATOM 0 H GLY A 13 -0.820 6.426 0.248 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.638 6.769 -2.043 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.074 8.408 -1.785 1.00 1.00 H new ATOM 184 N ASP A 14 1.849 6.040 -0.622 1.00 1.00 N ATOM 185 CA ASP A 14 3.207 5.509 -0.642 1.00 1.00 C ATOM 186 C ASP A 14 3.202 4.001 -0.868 1.00 1.00 C ATOM 187 O ASP A 14 3.082 3.200 0.072 1.00 1.00 O ATOM 188 CB ASP A 14 3.935 5.860 0.649 1.00 1.00 C ATOM 189 CG ASP A 14 5.409 5.511 0.596 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.775 4.593 -0.168 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.198 6.155 1.319 1.00 1.00 O ATOM 0 H ASP A 14 1.267 5.687 0.138 1.00 1.00 H new ATOM 0 HA ASP A 14 3.740 5.969 -1.474 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.824 6.926 0.847 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.469 5.331 1.481 1.00 1.00 H new ATOM 196 N VAL A 15 3.333 3.631 -2.133 1.00 1.00 N ATOM 197 CA VAL A 15 3.345 2.236 -2.535 1.00 1.00 C ATOM 198 C VAL A 15 4.466 1.475 -1.852 1.00 1.00 C ATOM 199 O VAL A 15 4.239 0.432 -1.249 1.00 1.00 O ATOM 200 CB VAL A 15 3.501 2.101 -4.058 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.515 0.638 -4.478 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.401 2.860 -4.785 1.00 1.00 C ATOM 0 H VAL A 15 3.434 4.288 -2.906 1.00 1.00 H new ATOM 0 HA VAL A 15 2.389 1.809 -2.232 1.00 1.00 H new ATOM 0 HB VAL A 15 4.459 2.541 -4.337 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.626 0.571 -5.560 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.349 0.129 -3.995 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.579 0.165 -4.180 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.533 2.749 -5.861 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.430 2.459 -4.495 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.451 3.916 -4.520 1.00 1.00 H new ATOM 212 N LYS A 16 5.677 2.003 -1.953 1.00 1.00 N ATOM 213 CA LYS A 16 6.831 1.363 -1.342 1.00 1.00 C ATOM 214 C LYS A 16 6.648 1.245 0.164 1.00 1.00 C ATOM 215 O LYS A 16 7.182 0.332 0.794 1.00 1.00 O ATOM 216 CB LYS A 16 8.110 2.140 -1.660 1.00 1.00 C ATOM 217 CG LYS A 16 8.136 3.540 -1.066 1.00 1.00 C ATOM 218 CD LYS A 16 9.522 4.155 -1.153 1.00 1.00 C ATOM 219 CE LYS A 16 9.848 4.971 0.088 1.00 1.00 C ATOM 220 NZ LYS A 16 9.152 6.288 0.085 1.00 1.00 N ATOM 0 H LYS A 16 5.885 2.869 -2.450 1.00 1.00 H new ATOM 0 HA LYS A 16 6.921 0.360 -1.759 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.967 1.580 -1.287 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.222 2.211 -2.742 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.422 4.173 -1.593 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.819 3.500 -0.024 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.264 3.366 -1.277 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.584 4.792 -2.035 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.560 4.410 0.977 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.925 5.130 0.146 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 9.702 6.973 0.642 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.061 6.630 -0.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 8.206 6.182 0.504 1.00 1.00 H new ATOM 234 N ALA A 17 5.879 2.164 0.740 1.00 1.00 N ATOM 235 CA ALA A 17 5.625 2.139 2.170 1.00 1.00 C ATOM 236 C ALA A 17 4.774 0.939 2.538 1.00 1.00 C ATOM 237 O ALA A 17 5.187 0.100 3.343 1.00 1.00 O ATOM 238 CB ALA A 17 4.954 3.423 2.626 1.00 1.00 C ATOM 0 H ALA A 17 5.425 2.929 0.240 1.00 1.00 H new ATOM 0 HA ALA A 17 6.584 2.056 2.681 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.775 3.378 3.700 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.600 4.271 2.401 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.004 3.542 2.105 1.00 1.00 H new ATOM 244 N CYS A 18 3.591 0.837 1.938 1.00 1.00 N ATOM 245 CA CYS A 18 2.726 -0.298 2.227 1.00 1.00 C ATOM 246 C CYS A 18 3.308 -1.567 1.639 1.00 1.00 C ATOM 247 O CYS A 18 3.080 -2.663 2.141 1.00 1.00 O ATOM 248 CB CYS A 18 1.337 -0.080 1.669 1.00 1.00 C ATOM 249 SG CYS A 18 0.024 -0.826 2.700 1.00 1.00 S ATOM 0 H CYS A 18 3.218 1.508 1.266 1.00 1.00 H new ATOM 0 HA CYS A 18 2.658 -0.395 3.310 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.153 0.990 1.576 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.285 -0.501 0.665 1.00 1.00 H new ATOM 254 N GLU A 19 4.065 -1.403 0.569 1.00 1.00 N ATOM 255 CA GLU A 19 4.701 -2.535 -0.101 1.00 1.00 C ATOM 256 C GLU A 19 5.444 -3.389 0.911 1.00 1.00 C ATOM 257 O GLU A 19 5.288 -4.609 0.957 1.00 1.00 O ATOM 258 CB GLU A 19 5.675 -2.045 -1.165 1.00 1.00 C ATOM 259 CG GLU A 19 5.037 -1.811 -2.510 1.00 1.00 C ATOM 260 CD GLU A 19 5.496 -2.799 -3.564 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.169 -3.998 -3.436 1.00 1.00 O ATOM 262 OE2 GLU A 19 6.183 -2.375 -4.517 1.00 1.00 O ATOM 0 H GLU A 19 4.258 -0.497 0.141 1.00 1.00 H new ATOM 0 HA GLU A 19 3.925 -3.133 -0.579 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.134 -1.117 -0.824 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.476 -2.776 -1.275 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.954 -1.874 -2.408 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.267 -0.799 -2.844 1.00 1.00 H new ATOM 269 N GLU A 20 6.249 -2.723 1.724 1.00 1.00 N ATOM 270 CA GLU A 20 7.026 -3.394 2.757 1.00 1.00 C ATOM 271 C GLU A 20 6.173 -3.653 3.995 1.00 1.00 C ATOM 272 O GLU A 20 6.305 -4.688 4.647 1.00 1.00 O ATOM 273 CB GLU A 20 8.249 -2.555 3.132 1.00 1.00 C ATOM 274 CG GLU A 20 9.345 -2.573 2.079 1.00 1.00 C ATOM 275 CD GLU A 20 10.735 -2.498 2.683 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.201 -1.374 2.961 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.355 -3.566 2.879 1.00 1.00 O ATOM 0 H GLU A 20 6.382 -1.712 1.689 1.00 1.00 H new ATOM 0 HA GLU A 20 7.361 -4.352 2.360 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.935 -1.525 3.300 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.656 -2.922 4.074 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.259 -3.483 1.486 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.203 -1.734 1.398 1.00 1.00 H new ATOM 284 N ALA A 21 5.298 -2.702 4.314 1.00 1.00 N ATOM 285 CA ALA A 21 4.423 -2.827 5.476 1.00 1.00 C ATOM 286 C ALA A 21 3.359 -3.905 5.267 1.00 1.00 C ATOM 287 O ALA A 21 2.743 -4.372 6.226 1.00 1.00 O ATOM 288 CB ALA A 21 3.767 -1.489 5.785 1.00 1.00 C ATOM 0 H ALA A 21 5.177 -1.838 3.785 1.00 1.00 H new ATOM 0 HA ALA A 21 5.037 -3.129 6.325 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.117 -1.595 6.653 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.537 -0.747 5.996 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.177 -1.166 4.927 1.00 1.00 H new ATOM 294 N CYS A 22 3.141 -4.293 4.013 1.00 1.00 N ATOM 295 CA CYS A 22 2.149 -5.311 3.687 1.00 1.00 C ATOM 296 C CYS A 22 2.793 -6.501 2.982 1.00 1.00 C ATOM 297 O CYS A 22 2.136 -7.217 2.226 1.00 1.00 O ATOM 298 CB CYS A 22 1.047 -4.716 2.807 1.00 1.00 C ATOM 299 SG CYS A 22 -0.590 -5.476 3.064 1.00 1.00 S ATOM 0 H CYS A 22 3.639 -3.917 3.206 1.00 1.00 H new ATOM 0 HA CYS A 22 1.710 -5.663 4.621 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.976 -3.646 3.004 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.330 -4.829 1.760 1.00 1.00 H new ATOM 304 N GLN A 23 4.081 -6.705 3.234 1.00 1.00 N ATOM 305 CA GLN A 23 4.812 -7.808 2.625 1.00 1.00 C ATOM 306 C GLN A 23 4.511 -9.121 3.340 1.00 1.00 C ATOM 307 O GLN A 23 5.017 -10.170 2.890 1.00 1.00 O ATOM 308 CB GLN A 23 6.318 -7.528 2.656 1.00 1.00 C ATOM 309 CG GLN A 23 6.882 -7.091 1.313 1.00 1.00 C ATOM 310 CD GLN A 23 8.096 -7.899 0.898 1.00 1.00 C ATOM 311 OE1 GLN A 23 8.836 -8.406 1.741 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.308 -8.020 -0.407 1.00 1.00 N ATOM 313 OXT GLN A 23 3.771 -9.090 4.346 1.00 1.00 O ATOM 0 H GLN A 23 4.640 -6.121 3.856 1.00 1.00 H new ATOM 0 HA GLN A 23 4.488 -7.898 1.588 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.520 -6.753 3.395 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.840 -8.427 2.985 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.109 -7.186 0.550 1.00 1.00 H new ATOM 0 HG3 GLN A 23 7.152 -6.036 1.363 1.00 1.00 H new ATOM 0 HE21 GLN A 23 7.668 -7.583 -1.070 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.111 -8.550 -0.746 1.00 1.00 H new