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= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0231) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -2.110 -4.875 -4.097 1.00 1.00 N ATOM 18 CA ASP A 2 -2.629 -5.387 -2.834 1.00 1.00 C ATOM 19 C ASP A 2 -3.704 -4.458 -2.272 1.00 1.00 C ATOM 20 O ASP A 2 -3.568 -3.235 -2.327 1.00 1.00 O ATOM 21 CB ASP A 2 -1.494 -5.545 -1.821 1.00 1.00 C ATOM 22 CG ASP A 2 -0.783 -6.877 -1.953 1.00 1.00 C ATOM 23 OD1 ASP A 2 0.055 -7.014 -2.869 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.064 -7.785 -1.141 1.00 1.00 O ATOM 0 HA ASP A 2 -3.078 -6.362 -3.021 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.775 -4.737 -1.956 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.895 -5.449 -0.812 1.00 1.00 H new ATOM 29 N PRO A 3 -4.791 -5.025 -1.718 1.00 1.00 N ATOM 30 CA PRO A 3 -5.886 -4.236 -1.146 1.00 1.00 C ATOM 31 C PRO A 3 -5.435 -3.411 0.045 1.00 1.00 C ATOM 32 O PRO A 3 -5.880 -2.281 0.242 1.00 1.00 O ATOM 33 CB PRO A 3 -6.909 -5.290 -0.710 1.00 1.00 C ATOM 34 CG PRO A 3 -6.127 -6.551 -0.571 1.00 1.00 C ATOM 35 CD PRO A 3 -5.038 -6.474 -1.602 1.00 1.00 C ATOM 0 HA PRO A 3 -6.283 -3.516 -1.862 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.383 -5.014 0.232 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.704 -5.398 -1.448 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.710 -6.644 0.432 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -6.760 -7.423 -0.735 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.144 -7.011 -1.285 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.351 -6.907 -2.552 1.00 1.00 H new ATOM 43 N CYS A 4 -4.546 -3.988 0.829 1.00 1.00 N ATOM 44 CA CYS A 4 -4.012 -3.314 2.006 1.00 1.00 C ATOM 45 C CYS A 4 -3.221 -2.082 1.588 1.00 1.00 C ATOM 46 O CYS A 4 -3.614 -0.951 1.878 1.00 1.00 O ATOM 47 CB CYS A 4 -3.132 -4.281 2.813 1.00 1.00 C ATOM 48 SG CYS A 4 -1.885 -3.483 3.882 1.00 1.00 S ATOM 0 H CYS A 4 -4.174 -4.925 0.675 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.838 -2.992 2.640 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.777 -4.902 3.434 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.620 -4.948 2.119 1.00 1.00 H new ATOM 53 N GLU A 5 -2.112 -2.307 0.895 1.00 1.00 N ATOM 54 CA GLU A 5 -1.277 -1.212 0.425 1.00 1.00 C ATOM 55 C GLU A 5 -2.097 -0.257 -0.437 1.00 1.00 C ATOM 56 O GLU A 5 -1.811 0.937 -0.501 1.00 1.00 O ATOM 57 CB GLU A 5 -0.086 -1.753 -0.368 1.00 1.00 C ATOM 58 CG GLU A 5 0.718 -2.803 0.383 1.00 1.00 C ATOM 59 CD GLU A 5 1.355 -3.820 -0.543 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.750 -3.438 -1.664 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.459 -5.000 -0.147 1.00 1.00 O ATOM 0 H GLU A 5 -1.771 -3.236 0.647 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.899 -0.666 1.289 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.447 -2.183 -1.302 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.571 -0.924 -0.632 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.496 -2.311 0.967 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.067 -3.318 1.089 1.00 1.00 H new ATOM 68 N GLU A 6 -3.132 -0.789 -1.088 1.00 1.00 N ATOM 69 CA GLU A 6 -3.998 0.018 -1.931 1.00 1.00 C ATOM 70 C GLU A 6 -4.845 0.956 -1.078 1.00 1.00 C ATOM 71 O GLU A 6 -4.891 2.165 -1.318 1.00 1.00 O ATOM 72 CB GLU A 6 -4.895 -0.891 -2.779 1.00 1.00 C ATOM 73 CG GLU A 6 -6.059 -0.170 -3.433 1.00 1.00 C ATOM 74 CD GLU A 6 -6.594 -0.905 -4.647 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.073 -0.673 -5.758 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.534 -1.712 -4.486 1.00 1.00 O ATOM 0 H GLU A 6 -3.386 -1.776 -1.044 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.381 0.622 -2.596 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.290 -1.361 -3.554 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.284 -1.691 -2.149 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.861 -0.048 -2.705 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.742 0.830 -3.729 1.00 1.00 H new ATOM 83 N VAL A 7 -5.498 0.392 -0.070 1.00 1.00 N ATOM 84 CA VAL A 7 -6.329 1.170 0.831 1.00 1.00 C ATOM 85 C VAL A 7 -5.467 2.134 1.635 1.00 1.00 C ATOM 86 O VAL A 7 -5.892 3.237 1.976 1.00 1.00 O ATOM 87 CB VAL A 7 -7.116 0.259 1.786 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.848 1.072 2.843 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.087 -0.615 1.007 1.00 1.00 C ATOM 0 H VAL A 7 -5.466 -0.605 0.142 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.042 1.734 0.229 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.405 -0.388 2.300 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.396 0.400 3.504 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.127 1.645 3.425 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.547 1.754 2.358 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.636 -1.254 1.698 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.788 0.017 0.462 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.533 -1.235 0.302 1.00 1.00 H new ATOM 99 N CYS A 8 -4.246 1.702 1.921 1.00 1.00 N ATOM 100 CA CYS A 8 -3.300 2.511 2.672 1.00 1.00 C ATOM 101 C CYS A 8 -2.642 3.538 1.755 1.00 1.00 C ATOM 102 O CYS A 8 -2.291 4.635 2.187 1.00 1.00 O ATOM 103 CB CYS A 8 -2.256 1.597 3.332 1.00 1.00 C ATOM 104 SG CYS A 8 -0.557 2.255 3.391 1.00 1.00 S ATOM 0 H CYS A 8 -3.887 0.789 1.641 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.824 3.056 3.457 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.579 1.383 4.351 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.240 0.648 2.797 1.00 1.00 H new ATOM 109 N ILE A 9 -2.489 3.178 0.484 1.00 1.00 N ATOM 110 CA ILE A 9 -1.889 4.076 -0.491 1.00 1.00 C ATOM 111 C ILE A 9 -2.793 5.283 -0.719 1.00 1.00 C ATOM 112 O ILE A 9 -2.333 6.423 -0.735 1.00 1.00 O ATOM 113 CB ILE A 9 -1.615 3.354 -1.830 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.216 2.743 -1.803 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.755 4.302 -3.016 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.124 1.424 -2.527 1.00 1.00 C ATOM 0 H ILE A 9 -2.772 2.273 0.108 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.933 4.414 -0.092 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.357 2.565 -1.952 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.487 3.445 -2.251 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.091 2.602 -0.767 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.555 3.760 -3.940 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.768 4.704 -3.043 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.042 5.120 -2.914 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.897 1.047 -2.468 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.803 0.707 -2.065 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.400 1.563 -3.572 1.00 1.00 H new ATOM 128 N GLN A 10 -4.084 5.018 -0.888 1.00 1.00 N ATOM 129 CA GLN A 10 -5.057 6.080 -1.109 1.00 1.00 C ATOM 130 C GLN A 10 -5.355 6.836 0.188 1.00 1.00 C ATOM 131 O GLN A 10 -6.038 7.860 0.172 1.00 1.00 O ATOM 132 CB GLN A 10 -6.352 5.499 -1.679 1.00 1.00 C ATOM 133 CG GLN A 10 -6.405 5.505 -3.198 1.00 1.00 C ATOM 134 CD GLN A 10 -7.823 5.571 -3.732 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.579 4.605 -3.637 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.190 6.715 -4.296 1.00 1.00 N ATOM 0 H GLN A 10 -4.480 4.078 -0.876 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.630 6.782 -1.825 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.468 4.475 -1.324 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.197 6.068 -1.292 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.839 6.357 -3.574 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.919 4.607 -3.578 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.530 7.490 -4.353 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.132 6.819 -4.672 1.00 1.00 H new ATOM 145 N HIS A 11 -4.848 6.326 1.309 1.00 1.00 N ATOM 146 CA HIS A 11 -5.075 6.958 2.604 1.00 1.00 C ATOM 147 C HIS A 11 -3.819 7.664 3.110 1.00 1.00 C ATOM 148 O HIS A 11 -3.903 8.679 3.800 1.00 1.00 O ATOM 149 CB HIS A 11 -5.525 5.915 3.628 1.00 1.00 C ATOM 150 CG HIS A 11 -7.013 5.816 3.769 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.637 5.493 4.955 1.00 1.00 N ATOM 152 CD2 HIS A 11 -8.004 6.002 2.863 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.946 5.481 4.773 1.00 1.00 C ATOM 154 NE2 HIS A 11 -9.194 5.788 3.513 1.00 1.00 N ATOM 0 H HIS A 11 -4.279 5.480 1.345 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.858 7.705 2.474 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.130 4.941 3.339 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -5.092 6.160 4.598 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.880 6.269 1.824 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.687 5.258 5.527 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -10.120 5.855 3.091 1.00 1.00 H new ATOM 163 N THR A 12 -2.658 7.112 2.778 1.00 1.00 N ATOM 164 CA THR A 12 -1.389 7.683 3.216 1.00 1.00 C ATOM 165 C THR A 12 -0.555 8.161 2.030 1.00 1.00 C ATOM 166 O THR A 12 0.131 9.179 2.109 1.00 1.00 O ATOM 167 CB THR A 12 -0.619 6.652 4.050 1.00 1.00 C ATOM 168 OG1 THR A 12 0.170 7.291 5.036 1.00 1.00 O ATOM 169 CG2 THR A 12 0.296 5.748 3.247 1.00 1.00 C ATOM 0 H THR A 12 -2.568 6.271 2.208 1.00 1.00 H new ATOM 0 HA THR A 12 -1.597 8.555 3.836 1.00 1.00 H new ATOM 0 HB THR A 12 -1.396 6.030 4.494 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.652 6.616 5.558 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.799 5.052 3.918 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.292 5.190 2.519 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.039 6.352 2.727 1.00 1.00 H new ATOM 177 N GLY A 13 -0.623 7.418 0.935 1.00 1.00 N ATOM 178 CA GLY A 13 0.121 7.776 -0.252 1.00 1.00 C ATOM 179 C GLY A 13 1.453 7.055 -0.349 1.00 1.00 C ATOM 180 O GLY A 13 1.908 6.727 -1.443 1.00 1.00 O ATOM 0 H GLY A 13 -1.183 6.570 0.849 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.477 7.546 -1.134 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.294 8.852 -0.256 1.00 1.00 H new ATOM 184 N ASP A 14 2.076 6.808 0.798 1.00 1.00 N ATOM 185 CA ASP A 14 3.362 6.119 0.839 1.00 1.00 C ATOM 186 C ASP A 14 3.233 4.709 0.290 1.00 1.00 C ATOM 187 O ASP A 14 3.069 3.739 1.033 1.00 1.00 O ATOM 188 CB ASP A 14 3.890 6.082 2.264 1.00 1.00 C ATOM 189 CG ASP A 14 5.243 6.755 2.403 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.123 6.500 1.554 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.420 7.537 3.360 1.00 1.00 O ATOM 0 H ASP A 14 1.712 7.075 1.713 1.00 1.00 H new ATOM 0 HA ASP A 14 4.067 6.667 0.214 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.175 6.572 2.925 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.969 5.045 2.592 1.00 1.00 H new ATOM 196 N VAL A 15 3.303 4.618 -1.022 1.00 1.00 N ATOM 197 CA VAL A 15 3.191 3.347 -1.721 1.00 1.00 C ATOM 198 C VAL A 15 4.299 2.384 -1.318 1.00 1.00 C ATOM 199 O VAL A 15 4.063 1.427 -0.583 1.00 1.00 O ATOM 200 CB VAL A 15 3.222 3.552 -3.244 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.109 2.223 -3.977 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.121 4.509 -3.681 1.00 1.00 C ATOM 0 H VAL A 15 3.439 5.420 -1.637 1.00 1.00 H new ATOM 0 HA VAL A 15 2.233 2.912 -1.436 1.00 1.00 H new ATOM 0 HB VAL A 15 4.182 3.996 -3.505 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.134 2.398 -5.053 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.942 1.580 -3.695 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.170 1.739 -3.709 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.161 4.640 -4.762 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.151 4.099 -3.401 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.262 5.473 -3.193 1.00 1.00 H new ATOM 212 N LYS A 16 5.506 2.638 -1.807 1.00 1.00 N ATOM 213 CA LYS A 16 6.651 1.788 -1.503 1.00 1.00 C ATOM 214 C LYS A 16 6.734 1.493 -0.009 1.00 1.00 C ATOM 215 O LYS A 16 7.215 0.436 0.400 1.00 1.00 O ATOM 216 CB LYS A 16 7.946 2.450 -1.978 1.00 1.00 C ATOM 217 CG LYS A 16 8.235 2.234 -3.454 1.00 1.00 C ATOM 218 CD LYS A 16 9.718 2.359 -3.755 1.00 1.00 C ATOM 219 CE LYS A 16 10.386 0.996 -3.843 1.00 1.00 C ATOM 220 NZ LYS A 16 10.899 0.542 -2.522 1.00 1.00 N ATOM 0 H LYS A 16 5.718 3.427 -2.417 1.00 1.00 H new ATOM 0 HA LYS A 16 6.518 0.844 -2.032 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.890 3.520 -1.780 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.779 2.061 -1.393 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.884 1.247 -3.754 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.680 2.963 -4.045 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.856 2.894 -4.695 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.199 2.952 -2.977 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.672 0.266 -4.225 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.209 1.041 -4.556 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.392 -0.367 -2.635 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.561 1.250 -2.145 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.104 0.425 -1.862 1.00 1.00 H new ATOM 234 N ALA A 17 6.257 2.432 0.800 1.00 1.00 N ATOM 235 CA ALA A 17 6.276 2.263 2.245 1.00 1.00 C ATOM 236 C ALA A 17 5.350 1.133 2.669 1.00 1.00 C ATOM 237 O ALA A 17 5.772 0.195 3.348 1.00 1.00 O ATOM 238 CB ALA A 17 5.894 3.560 2.939 1.00 1.00 C ATOM 0 H ALA A 17 5.855 3.313 0.481 1.00 1.00 H new ATOM 0 HA ALA A 17 7.290 2.000 2.544 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.914 3.414 4.019 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.603 4.342 2.665 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.891 3.856 2.631 1.00 1.00 H new ATOM 244 N CYS A 18 4.091 1.212 2.255 1.00 1.00 N ATOM 245 CA CYS A 18 3.130 0.173 2.595 1.00 1.00 C ATOM 246 C CYS A 18 3.476 -1.116 1.870 1.00 1.00 C ATOM 247 O CYS A 18 3.211 -2.211 2.361 1.00 1.00 O ATOM 248 CB CYS A 18 1.716 0.608 2.230 1.00 1.00 C ATOM 249 SG CYS A 18 0.564 0.584 3.640 1.00 1.00 S ATOM 0 H CYS A 18 3.716 1.975 1.691 1.00 1.00 H new ATOM 0 HA CYS A 18 3.175 0.003 3.671 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.750 1.615 1.815 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.333 -0.047 1.447 1.00 1.00 H new ATOM 254 N GLU A 19 4.072 -0.971 0.696 1.00 1.00 N ATOM 255 CA GLU A 19 4.467 -2.119 -0.113 1.00 1.00 C ATOM 256 C GLU A 19 5.310 -3.089 0.705 1.00 1.00 C ATOM 257 O GLU A 19 5.105 -4.301 0.661 1.00 1.00 O ATOM 258 CB GLU A 19 5.249 -1.658 -1.338 1.00 1.00 C ATOM 259 CG GLU A 19 4.388 -1.030 -2.407 1.00 1.00 C ATOM 260 CD GLU A 19 4.527 -1.713 -3.754 1.00 1.00 C ATOM 261 OE1 GLU A 19 4.047 -2.858 -3.892 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.115 -1.103 -4.670 1.00 1.00 O ATOM 0 H GLU A 19 4.294 -0.067 0.279 1.00 1.00 H new ATOM 0 HA GLU A 19 3.563 -2.633 -0.440 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.006 -0.939 -1.025 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.776 -2.512 -1.764 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.345 -1.065 -2.093 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.654 0.022 -2.510 1.00 1.00 H new ATOM 269 N GLU A 20 6.255 -2.538 1.457 1.00 1.00 N ATOM 270 CA GLU A 20 7.132 -3.343 2.297 1.00 1.00 C ATOM 271 C GLU A 20 6.513 -3.567 3.674 1.00 1.00 C ATOM 272 O GLU A 20 6.747 -4.594 4.311 1.00 1.00 O ATOM 273 CB GLU A 20 8.494 -2.670 2.442 1.00 1.00 C ATOM 274 CG GLU A 20 8.411 -1.316 3.110 1.00 1.00 C ATOM 275 CD GLU A 20 9.762 -0.806 3.571 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.172 -1.150 4.700 1.00 1.00 O ATOM 277 OE2 GLU A 20 10.411 -0.064 2.804 1.00 1.00 O ATOM 0 H GLU A 20 6.434 -1.535 1.502 1.00 1.00 H new ATOM 0 HA GLU A 20 7.264 -4.312 1.816 1.00 1.00 H new ATOM 0 HB2 GLU A 20 9.153 -3.316 3.022 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.945 -2.557 1.456 1.00 1.00 H new ATOM 0 HG2 GLU A 20 7.975 -0.599 2.415 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.740 -1.379 3.966 1.00 1.00 H new ATOM 284 N ALA A 21 5.724 -2.597 4.127 1.00 1.00 N ATOM 285 CA ALA A 21 5.072 -2.687 5.429 1.00 1.00 C ATOM 286 C ALA A 21 3.940 -3.711 5.420 1.00 1.00 C ATOM 287 O ALA A 21 3.571 -4.250 6.464 1.00 1.00 O ATOM 288 CB ALA A 21 4.546 -1.322 5.850 1.00 1.00 C ATOM 0 H ALA A 21 5.521 -1.740 3.612 1.00 1.00 H new ATOM 0 HA ALA A 21 5.816 -3.021 6.152 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.062 -1.403 6.823 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.375 -0.617 5.915 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.824 -0.967 5.114 1.00 1.00 H new ATOM 294 N CYS A 22 3.391 -3.977 4.238 1.00 1.00 N ATOM 295 CA CYS A 22 2.301 -4.936 4.100 1.00 1.00 C ATOM 296 C CYS A 22 2.694 -6.085 3.177 1.00 1.00 C ATOM 297 O CYS A 22 1.839 -6.718 2.559 1.00 1.00 O ATOM 298 CB CYS A 22 1.046 -4.243 3.565 1.00 1.00 C ATOM 299 SG CYS A 22 -0.513 -4.947 4.195 1.00 1.00 S ATOM 0 H CYS A 22 3.683 -3.542 3.363 1.00 1.00 H new ATOM 0 HA CYS A 22 2.089 -5.346 5.087 1.00 1.00 H new ATOM 0 HB2 CYS A 22 1.087 -3.186 3.827 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.046 -4.302 2.477 1.00 1.00 H new ATOM 304 N GLN A 23 3.993 -6.349 3.090 1.00 1.00 N ATOM 305 CA GLN A 23 4.500 -7.422 2.242 1.00 1.00 C ATOM 306 C GLN A 23 4.053 -8.784 2.768 1.00 1.00 C ATOM 307 O GLN A 23 4.140 -9.001 3.995 1.00 1.00 O ATOM 308 CB GLN A 23 6.028 -7.363 2.167 1.00 1.00 C ATOM 309 CG GLN A 23 6.553 -6.972 0.795 1.00 1.00 C ATOM 310 CD GLN A 23 7.515 -7.996 0.224 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.102 -8.972 -0.401 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.807 -7.776 0.438 1.00 1.00 N ATOM 313 OXT GLN A 23 3.621 -9.621 1.948 1.00 1.00 O ATOM 0 H GLN A 23 4.714 -5.835 3.596 1.00 1.00 H new ATOM 0 HA GLN A 23 4.091 -7.287 1.240 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.393 -6.648 2.904 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.435 -8.337 2.439 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.713 -6.847 0.111 1.00 1.00 H new ATOM 0 HG3 GLN A 23 7.055 -6.007 0.864 1.00 1.00 H new ATOM 0 HE21 GLN A 23 9.104 -6.953 0.962 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.502 -8.430 0.078 1.00 1.00 H new