USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 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=-0.00144 K(o=-0.0014,f=-0.97) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -2.531 -5.068 -3.923 1.00 1.00 N ATOM 18 CA ASP A 2 -3.065 -5.502 -2.638 1.00 1.00 C ATOM 19 C ASP A 2 -4.077 -4.491 -2.099 1.00 1.00 C ATOM 20 O ASP A 2 -3.881 -3.282 -2.222 1.00 1.00 O ATOM 21 CB ASP A 2 -1.930 -5.692 -1.629 1.00 1.00 C ATOM 22 CG ASP A 2 -1.186 -6.997 -1.837 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.707 -8.051 -1.416 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.082 -6.964 -2.420 1.00 1.00 O ATOM 0 HA ASP A 2 -3.574 -6.454 -2.787 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.230 -4.860 -1.712 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.337 -5.666 -0.618 1.00 1.00 H new ATOM 29 N PRO A 3 -5.175 -4.975 -1.492 1.00 1.00 N ATOM 30 CA PRO A 3 -6.215 -4.105 -0.935 1.00 1.00 C ATOM 31 C PRO A 3 -5.694 -3.242 0.199 1.00 1.00 C ATOM 32 O PRO A 3 -6.076 -2.083 0.347 1.00 1.00 O ATOM 33 CB PRO A 3 -7.275 -5.083 -0.420 1.00 1.00 C ATOM 34 CG PRO A 3 -6.551 -6.372 -0.235 1.00 1.00 C ATOM 35 CD PRO A 3 -5.489 -6.401 -1.295 1.00 1.00 C ATOM 0 HA PRO A 3 -6.596 -3.404 -1.678 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.710 -4.736 0.517 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.094 -5.189 -1.132 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.111 -6.434 0.761 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.229 -7.219 -0.338 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.614 -6.966 -0.974 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.848 -6.865 -2.213 1.00 1.00 H new ATOM 43 N CYS A 4 -4.813 -3.822 0.991 1.00 1.00 N ATOM 44 CA CYS A 4 -4.217 -3.118 2.118 1.00 1.00 C ATOM 45 C CYS A 4 -3.369 -1.955 1.619 1.00 1.00 C ATOM 46 O CYS A 4 -3.688 -0.791 1.864 1.00 1.00 O ATOM 47 CB CYS A 4 -3.379 -4.092 2.963 1.00 1.00 C ATOM 48 SG CYS A 4 -1.900 -3.368 3.757 1.00 1.00 S ATOM 0 H CYS A 4 -4.491 -4.783 0.877 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.009 -2.714 2.749 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.017 -4.515 3.739 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.061 -4.918 2.327 1.00 1.00 H new ATOM 53 N GLU A 5 -2.296 -2.274 0.905 1.00 1.00 N ATOM 54 CA GLU A 5 -1.417 -1.251 0.359 1.00 1.00 C ATOM 55 C GLU A 5 -2.208 -0.294 -0.528 1.00 1.00 C ATOM 56 O GLU A 5 -1.859 0.879 -0.658 1.00 1.00 O ATOM 57 CB GLU A 5 -0.277 -1.895 -0.433 1.00 1.00 C ATOM 58 CG GLU A 5 0.473 -2.965 0.342 1.00 1.00 C ATOM 59 CD GLU A 5 0.884 -4.136 -0.529 1.00 1.00 C ATOM 60 OE1 GLU A 5 0.957 -3.960 -1.764 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.135 -5.229 0.023 1.00 1.00 O ATOM 0 H GLU A 5 -2.015 -3.231 0.692 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.986 -0.684 1.185 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.682 -2.335 -1.344 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.426 -1.120 -0.738 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.361 -2.525 0.795 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.155 -3.326 1.157 1.00 1.00 H new ATOM 68 N GLU A 6 -3.289 -0.799 -1.125 1.00 1.00 N ATOM 69 CA GLU A 6 -4.136 0.014 -1.982 1.00 1.00 C ATOM 70 C GLU A 6 -4.902 1.037 -1.149 1.00 1.00 C ATOM 71 O GLU A 6 -4.880 2.235 -1.436 1.00 1.00 O ATOM 72 CB GLU A 6 -5.104 -0.884 -2.759 1.00 1.00 C ATOM 73 CG GLU A 6 -6.261 -0.134 -3.395 1.00 1.00 C ATOM 74 CD GLU A 6 -7.052 -0.992 -4.362 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.563 -1.224 -5.488 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.162 -1.433 -3.993 1.00 1.00 O ATOM 0 H GLU A 6 -3.594 -1.767 -1.027 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.511 0.552 -2.695 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.551 -1.409 -3.538 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.502 -1.642 -2.085 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.926 0.232 -2.612 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.877 0.740 -3.921 1.00 1.00 H new ATOM 83 N VAL A 7 -5.564 0.552 -0.107 1.00 1.00 N ATOM 84 CA VAL A 7 -6.323 1.416 0.782 1.00 1.00 C ATOM 85 C VAL A 7 -5.383 2.361 1.516 1.00 1.00 C ATOM 86 O VAL A 7 -5.736 3.500 1.824 1.00 1.00 O ATOM 87 CB VAL A 7 -7.128 0.592 1.799 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.779 1.489 2.842 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.172 -0.255 1.088 1.00 1.00 C ATOM 0 H VAL A 7 -5.590 -0.437 0.142 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.022 1.994 0.178 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.438 -0.073 2.318 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.342 0.878 3.548 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.008 2.044 3.377 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.454 2.189 2.350 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.734 -0.833 1.822 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.854 0.394 0.538 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.678 -0.934 0.393 1.00 1.00 H new ATOM 99 N CYS A 8 -4.177 1.875 1.778 1.00 1.00 N ATOM 100 CA CYS A 8 -3.162 2.659 2.461 1.00 1.00 C ATOM 101 C CYS A 8 -2.570 3.693 1.510 1.00 1.00 C ATOM 102 O CYS A 8 -2.312 4.831 1.897 1.00 1.00 O ATOM 103 CB CYS A 8 -2.082 1.722 3.021 1.00 1.00 C ATOM 104 SG CYS A 8 -0.362 2.299 2.852 1.00 1.00 S ATOM 0 H CYS A 8 -3.878 0.933 1.525 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.612 3.198 3.295 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.286 1.555 4.079 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.172 0.757 2.522 1.00 1.00 H new ATOM 109 N ILE A 9 -2.373 3.294 0.257 1.00 1.00 N ATOM 110 CA ILE A 9 -1.832 4.199 -0.745 1.00 1.00 C ATOM 111 C ILE A 9 -2.818 5.334 -1.002 1.00 1.00 C ATOM 112 O ILE A 9 -2.425 6.476 -1.233 1.00 1.00 O ATOM 113 CB ILE A 9 -1.511 3.457 -2.064 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.094 2.887 -2.003 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.661 4.376 -3.271 1.00 1.00 C ATOM 116 CD1 ILE A 9 0.009 1.474 -2.523 1.00 1.00 C ATOM 0 H ILE A 9 -2.579 2.355 -0.085 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.898 4.611 -0.362 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.225 2.641 -2.180 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.572 3.528 -2.581 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.255 2.912 -0.971 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.428 3.823 -4.181 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.686 4.744 -3.323 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.977 5.219 -3.174 1.00 1.00 H new ATOM 0 HD11 ILE A 9 1.042 1.134 -2.450 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.631 0.821 -1.930 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.309 1.446 -3.565 1.00 1.00 H new ATOM 128 N GLN A 10 -4.105 5.009 -0.947 1.00 1.00 N ATOM 129 CA GLN A 10 -5.148 6.002 -1.163 1.00 1.00 C ATOM 130 C GLN A 10 -5.258 6.953 0.029 1.00 1.00 C ATOM 131 O GLN A 10 -5.884 8.008 -0.067 1.00 1.00 O ATOM 132 CB GLN A 10 -6.493 5.313 -1.407 1.00 1.00 C ATOM 133 CG GLN A 10 -6.595 4.643 -2.767 1.00 1.00 C ATOM 134 CD GLN A 10 -7.884 3.864 -2.938 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.536 3.499 -1.960 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.257 3.604 -4.186 1.00 1.00 N ATOM 0 H GLN A 10 -4.449 4.068 -0.755 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.880 6.586 -2.043 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.655 4.566 -0.630 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.291 6.049 -1.313 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.527 5.401 -3.547 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.748 3.970 -2.901 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.685 3.926 -4.967 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.115 3.082 -4.364 1.00 1.00 H new ATOM 145 N HIS A 11 -4.651 6.575 1.156 1.00 1.00 N ATOM 146 CA HIS A 11 -4.695 7.402 2.358 1.00 1.00 C ATOM 147 C HIS A 11 -3.349 8.073 2.625 1.00 1.00 C ATOM 148 O HIS A 11 -3.294 9.188 3.144 1.00 1.00 O ATOM 149 CB HIS A 11 -5.101 6.558 3.566 1.00 1.00 C ATOM 150 CG HIS A 11 -6.581 6.367 3.693 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.225 6.260 4.909 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.547 6.264 2.749 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.520 6.099 4.706 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.741 6.098 3.406 1.00 1.00 N ATOM 0 H HIS A 11 -4.127 5.706 1.259 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.437 8.183 2.195 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.622 5.582 3.494 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.725 7.032 4.473 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.405 6.305 1.679 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.271 5.987 5.474 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.652 5.991 2.960 1.00 1.00 H new ATOM 163 N THR A 12 -2.265 7.386 2.277 1.00 1.00 N ATOM 164 CA THR A 12 -0.921 7.918 2.493 1.00 1.00 C ATOM 165 C THR A 12 -0.172 8.094 1.176 1.00 1.00 C ATOM 166 O THR A 12 0.642 9.008 1.033 1.00 1.00 O ATOM 167 CB THR A 12 -0.126 6.989 3.419 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.713 6.946 4.707 1.00 1.00 O ATOM 169 CG2 THR A 12 1.325 7.395 3.589 1.00 1.00 C ATOM 0 H THR A 12 -2.289 6.462 1.845 1.00 1.00 H new ATOM 0 HA THR A 12 -1.024 8.897 2.960 1.00 1.00 H new ATOM 0 HB THR A 12 -0.154 6.013 2.935 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.194 6.347 5.283 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.824 6.692 4.257 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.821 7.388 2.618 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.375 8.397 4.014 1.00 1.00 H new ATOM 177 N GLY A 13 -0.435 7.208 0.225 1.00 1.00 N ATOM 178 CA GLY A 13 0.239 7.277 -1.053 1.00 1.00 C ATOM 179 C GLY A 13 1.573 6.552 -1.038 1.00 1.00 C ATOM 180 O GLY A 13 2.188 6.345 -2.083 1.00 1.00 O ATOM 0 H GLY A 13 -1.103 6.443 0.317 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.400 6.843 -1.822 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.398 8.321 -1.322 1.00 1.00 H new ATOM 184 N ASP A 14 2.016 6.163 0.156 1.00 1.00 N ATOM 185 CA ASP A 14 3.268 5.458 0.321 1.00 1.00 C ATOM 186 C ASP A 14 3.169 4.050 -0.240 1.00 1.00 C ATOM 187 O ASP A 14 2.871 3.093 0.476 1.00 1.00 O ATOM 188 CB ASP A 14 3.626 5.427 1.796 1.00 1.00 C ATOM 189 CG ASP A 14 2.590 4.702 2.635 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.447 4.541 2.158 1.00 1.00 O ATOM 191 OD2 ASP A 14 2.923 4.295 3.768 1.00 1.00 O ATOM 0 H ASP A 14 1.514 6.331 1.028 1.00 1.00 H new ATOM 0 HA ASP A 14 4.052 5.977 -0.230 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.593 4.941 1.921 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.733 6.448 2.161 1.00 1.00 H new ATOM 196 N VAL A 15 3.409 3.940 -1.534 1.00 1.00 N ATOM 197 CA VAL A 15 3.337 2.661 -2.224 1.00 1.00 C ATOM 198 C VAL A 15 4.430 1.708 -1.766 1.00 1.00 C ATOM 199 O VAL A 15 4.175 0.793 -0.988 1.00 1.00 O ATOM 200 CB VAL A 15 3.424 2.847 -3.749 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.347 1.507 -4.467 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.330 3.783 -4.238 1.00 1.00 C ATOM 0 H VAL A 15 3.658 4.727 -2.134 1.00 1.00 H new ATOM 0 HA VAL A 15 2.371 2.224 -1.971 1.00 1.00 H new ATOM 0 HB VAL A 15 4.389 3.297 -3.980 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.411 1.667 -5.543 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.173 0.873 -4.145 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.402 1.020 -4.228 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.409 3.902 -5.319 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.355 3.364 -3.989 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.441 4.755 -3.757 1.00 1.00 H new ATOM 212 N LYS A 16 5.644 1.918 -2.257 1.00 1.00 N ATOM 213 CA LYS A 16 6.771 1.063 -1.899 1.00 1.00 C ATOM 214 C LYS A 16 6.853 0.867 -0.390 1.00 1.00 C ATOM 215 O LYS A 16 7.304 -0.175 0.087 1.00 1.00 O ATOM 216 CB LYS A 16 8.079 1.659 -2.422 1.00 1.00 C ATOM 217 CG LYS A 16 8.302 3.102 -1.999 1.00 1.00 C ATOM 218 CD LYS A 16 9.769 3.382 -1.719 1.00 1.00 C ATOM 219 CE LYS A 16 9.947 4.232 -0.470 1.00 1.00 C ATOM 220 NZ LYS A 16 9.401 5.606 -0.651 1.00 1.00 N ATOM 0 H LYS A 16 5.875 2.672 -2.904 1.00 1.00 H new ATOM 0 HA LYS A 16 6.614 0.089 -2.362 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.912 1.052 -2.068 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.084 1.603 -3.511 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.946 3.771 -2.783 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.713 3.315 -1.107 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.303 2.440 -1.598 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.212 3.893 -2.574 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.448 3.751 0.371 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.006 4.292 -0.220 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 9.542 6.153 0.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 9.895 6.075 -1.437 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 8.385 5.550 -0.865 1.00 1.00 H new ATOM 234 N ALA A 17 6.409 1.871 0.357 1.00 1.00 N ATOM 235 CA ALA A 17 6.432 1.797 1.808 1.00 1.00 C ATOM 236 C ALA A 17 5.453 0.750 2.316 1.00 1.00 C ATOM 237 O ALA A 17 5.824 -0.140 3.080 1.00 1.00 O ATOM 238 CB ALA A 17 6.128 3.155 2.419 1.00 1.00 C ATOM 0 H ALA A 17 6.031 2.741 -0.018 1.00 1.00 H new ATOM 0 HA ALA A 17 7.435 1.498 2.114 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.150 3.078 3.506 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.876 3.877 2.091 1.00 1.00 H new ATOM 0 HB3 ALA A 17 5.140 3.485 2.099 1.00 1.00 H new ATOM 244 N CYS A 18 4.201 0.847 1.881 1.00 1.00 N ATOM 245 CA CYS A 18 3.190 -0.111 2.295 1.00 1.00 C ATOM 246 C CYS A 18 3.451 -1.467 1.661 1.00 1.00 C ATOM 247 O CYS A 18 3.108 -2.508 2.218 1.00 1.00 O ATOM 248 CB CYS A 18 1.803 0.385 1.913 1.00 1.00 C ATOM 249 SG CYS A 18 0.710 0.651 3.344 1.00 1.00 S ATOM 0 H CYS A 18 3.867 1.573 1.248 1.00 1.00 H new ATOM 0 HA CYS A 18 3.240 -0.217 3.379 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.899 1.319 1.360 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.340 -0.337 1.241 1.00 1.00 H new ATOM 254 N GLU A 19 4.062 -1.439 0.487 1.00 1.00 N ATOM 255 CA GLU A 19 4.384 -2.657 -0.245 1.00 1.00 C ATOM 256 C GLU A 19 5.191 -3.613 0.624 1.00 1.00 C ATOM 257 O GLU A 19 4.900 -4.807 0.691 1.00 1.00 O ATOM 258 CB GLU A 19 5.166 -2.322 -1.510 1.00 1.00 C ATOM 259 CG GLU A 19 4.313 -1.748 -2.616 1.00 1.00 C ATOM 260 CD GLU A 19 4.391 -2.553 -3.899 1.00 1.00 C ATOM 261 OE1 GLU A 19 3.721 -3.604 -3.981 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.121 -2.132 -4.821 1.00 1.00 O ATOM 0 H GLU A 19 4.347 -0.580 0.017 1.00 1.00 H new ATOM 0 HA GLU A 19 3.449 -3.144 -0.522 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.952 -1.609 -1.262 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.657 -3.225 -1.873 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.276 -1.704 -2.283 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.627 -0.724 -2.816 1.00 1.00 H new ATOM 269 N GLU A 20 6.206 -3.075 1.289 1.00 1.00 N ATOM 270 CA GLU A 20 7.060 -3.876 2.161 1.00 1.00 C ATOM 271 C GLU A 20 6.496 -3.934 3.577 1.00 1.00 C ATOM 272 O GLU A 20 6.695 -4.913 4.295 1.00 1.00 O ATOM 273 CB GLU A 20 8.482 -3.316 2.188 1.00 1.00 C ATOM 274 CG GLU A 20 8.531 -1.807 2.294 1.00 1.00 C ATOM 275 CD GLU A 20 9.605 -1.320 3.247 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.352 -1.306 4.470 1.00 1.00 O ATOM 277 OE2 GLU A 20 10.700 -0.953 2.770 1.00 1.00 O ATOM 0 H GLU A 20 6.459 -2.088 1.242 1.00 1.00 H new ATOM 0 HA GLU A 20 7.088 -4.889 1.758 1.00 1.00 H new ATOM 0 HB2 GLU A 20 9.020 -3.750 3.031 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.004 -3.627 1.283 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.709 -1.383 1.306 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.561 -1.439 2.628 1.00 1.00 H new ATOM 284 N ALA A 21 5.794 -2.877 3.975 1.00 1.00 N ATOM 285 CA ALA A 21 5.204 -2.808 5.308 1.00 1.00 C ATOM 286 C ALA A 21 3.983 -3.717 5.426 1.00 1.00 C ATOM 287 O ALA A 21 3.616 -4.139 6.522 1.00 1.00 O ATOM 288 CB ALA A 21 4.828 -1.374 5.645 1.00 1.00 C ATOM 0 H ALA A 21 5.620 -2.057 3.394 1.00 1.00 H new ATOM 0 HA ALA A 21 5.950 -3.157 6.022 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.389 -1.338 6.642 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.720 -0.748 5.618 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.105 -1.007 4.917 1.00 1.00 H new ATOM 294 N CYS A 22 3.356 -4.017 4.291 1.00 1.00 N ATOM 295 CA CYS A 22 2.177 -4.876 4.274 1.00 1.00 C ATOM 296 C CYS A 22 2.482 -6.217 3.610 1.00 1.00 C ATOM 297 O CYS A 22 1.572 -6.943 3.211 1.00 1.00 O ATOM 298 CB CYS A 22 1.023 -4.187 3.544 1.00 1.00 C ATOM 299 SG CYS A 22 -0.609 -4.931 3.872 1.00 1.00 S ATOM 0 H CYS A 22 3.645 -3.678 3.373 1.00 1.00 H new ATOM 0 HA CYS A 22 1.886 -5.061 5.308 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.998 -3.137 3.835 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.216 -4.216 2.472 1.00 1.00 H new ATOM 304 N GLN A 23 3.766 -6.540 3.498 1.00 1.00 N ATOM 305 CA GLN A 23 4.188 -7.794 2.884 1.00 1.00 C ATOM 306 C GLN A 23 3.882 -8.977 3.799 1.00 1.00 C ATOM 307 O GLN A 23 3.971 -10.128 3.325 1.00 1.00 O ATOM 308 CB GLN A 23 5.684 -7.751 2.565 1.00 1.00 C ATOM 309 CG GLN A 23 5.984 -7.534 1.090 1.00 1.00 C ATOM 310 CD GLN A 23 7.039 -8.487 0.561 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.752 -9.645 0.262 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.270 -8.000 0.445 1.00 1.00 N ATOM 313 OXT GLN A 23 3.558 -8.740 4.982 1.00 1.00 O ATOM 0 H GLN A 23 4.532 -5.951 3.824 1.00 1.00 H new ATOM 0 HA GLN A 23 3.631 -7.923 1.956 1.00 1.00 H new ATOM 0 HB2 GLN A 23 6.148 -6.952 3.143 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.143 -8.686 2.887 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.067 -7.658 0.515 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.319 -6.508 0.939 1.00 1.00 H new ATOM 0 HE21 GLN A 23 8.462 -7.033 0.705 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.022 -8.594 0.096 1.00 1.00 H new