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= -2.2 X(o=-2.2,f=-2.1) USER MOD Single : A 11 HIS : no HD1:sc= -2.02 X(o=-2,f=-2) 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=-0.42) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -4.010 -5.254 -4.407 1.00 1.00 N ATOM 18 CA ASP A 2 -4.543 -5.681 -3.119 1.00 1.00 C ATOM 19 C ASP A 2 -5.211 -4.516 -2.392 1.00 1.00 C ATOM 20 O ASP A 2 -4.748 -3.378 -2.471 1.00 1.00 O ATOM 21 CB ASP A 2 -3.428 -6.265 -2.250 1.00 1.00 C ATOM 22 CG ASP A 2 -2.960 -7.619 -2.745 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.785 -7.777 -3.972 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.768 -8.525 -1.905 1.00 1.00 O ATOM 0 HA ASP A 2 -5.293 -6.450 -3.302 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.584 -5.575 -2.234 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.782 -6.359 -1.223 1.00 1.00 H new ATOM 29 N PRO A 3 -6.309 -4.787 -1.664 1.00 1.00 N ATOM 30 CA PRO A 3 -7.034 -3.755 -0.917 1.00 1.00 C ATOM 31 C PRO A 3 -6.145 -3.072 0.103 1.00 1.00 C ATOM 32 O PRO A 3 -6.239 -1.867 0.324 1.00 1.00 O ATOM 33 CB PRO A 3 -8.160 -4.526 -0.218 1.00 1.00 C ATOM 34 CG PRO A 3 -7.736 -5.955 -0.251 1.00 1.00 C ATOM 35 CD PRO A 3 -6.924 -6.114 -1.503 1.00 1.00 C ATOM 0 HA PRO A 3 -7.398 -2.960 -1.568 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.297 -4.180 0.806 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.111 -4.386 -0.732 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.148 -6.208 0.631 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.600 -6.619 -0.259 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.173 -6.898 -1.401 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.547 -6.378 -2.358 1.00 1.00 H new ATOM 43 N CYS A 4 -5.276 -3.856 0.709 1.00 1.00 N ATOM 44 CA CYS A 4 -4.345 -3.344 1.707 1.00 1.00 C ATOM 45 C CYS A 4 -3.474 -2.251 1.097 1.00 1.00 C ATOM 46 O CYS A 4 -3.626 -1.066 1.412 1.00 1.00 O ATOM 47 CB CYS A 4 -3.487 -4.494 2.257 1.00 1.00 C ATOM 48 SG CYS A 4 -1.868 -3.998 2.935 1.00 1.00 S ATOM 0 H CYS A 4 -5.191 -4.857 0.530 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.904 -2.908 2.535 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.050 -5.004 3.039 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.323 -5.218 1.459 1.00 1.00 H new ATOM 53 N GLU A 5 -2.571 -2.650 0.207 1.00 1.00 N ATOM 54 CA GLU A 5 -1.695 -1.702 -0.460 1.00 1.00 C ATOM 55 C GLU A 5 -2.516 -0.573 -1.076 1.00 1.00 C ATOM 56 O GLU A 5 -2.069 0.574 -1.147 1.00 1.00 O ATOM 57 CB GLU A 5 -0.867 -2.416 -1.529 1.00 1.00 C ATOM 58 CG GLU A 5 0.590 -2.596 -1.141 1.00 1.00 C ATOM 59 CD GLU A 5 1.542 -1.912 -2.104 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.590 -0.664 -2.104 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.239 -2.625 -2.856 1.00 1.00 O ATOM 0 H GLU A 5 -2.429 -3.622 -0.067 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.013 -1.270 0.272 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.307 -3.394 -1.726 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.921 -1.849 -2.459 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.746 -2.198 -0.138 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.822 -3.660 -1.102 1.00 1.00 H new ATOM 68 N GLU A 6 -3.736 -0.904 -1.497 1.00 1.00 N ATOM 69 CA GLU A 6 -4.634 0.079 -2.087 1.00 1.00 C ATOM 70 C GLU A 6 -5.125 1.055 -1.025 1.00 1.00 C ATOM 71 O GLU A 6 -5.282 2.248 -1.287 1.00 1.00 O ATOM 72 CB GLU A 6 -5.823 -0.615 -2.752 1.00 1.00 C ATOM 73 CG GLU A 6 -5.607 -0.914 -4.226 1.00 1.00 C ATOM 74 CD GLU A 6 -6.372 0.032 -5.132 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.553 0.310 -4.837 1.00 1.00 O ATOM 76 OE2 GLU A 6 -5.790 0.494 -6.135 1.00 1.00 O ATOM 0 H GLU A 6 -4.122 -1.846 -1.439 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.084 0.635 -2.846 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -6.028 -1.548 -2.227 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.707 0.013 -2.643 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -4.543 -0.848 -4.454 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.915 -1.939 -4.434 1.00 1.00 H new ATOM 83 N VAL A 7 -5.355 0.540 0.178 1.00 1.00 N ATOM 84 CA VAL A 7 -5.817 1.363 1.283 1.00 1.00 C ATOM 85 C VAL A 7 -4.735 2.352 1.688 1.00 1.00 C ATOM 86 O VAL A 7 -5.020 3.501 2.020 1.00 1.00 O ATOM 87 CB VAL A 7 -6.218 0.505 2.498 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.460 1.372 3.728 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.450 -0.330 2.180 1.00 1.00 C ATOM 0 H VAL A 7 -5.228 -0.445 0.410 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.700 1.906 0.945 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.391 -0.169 2.721 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.741 0.739 4.570 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.549 1.918 3.973 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.263 2.080 3.522 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.718 -0.929 3.050 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.280 0.329 1.924 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.236 -0.988 1.338 1.00 1.00 H new ATOM 99 N CYS A 8 -3.489 1.895 1.646 1.00 1.00 N ATOM 100 CA CYS A 8 -2.358 2.749 2.000 1.00 1.00 C ATOM 101 C CYS A 8 -2.166 3.840 0.963 1.00 1.00 C ATOM 102 O CYS A 8 -2.289 5.028 1.263 1.00 1.00 O ATOM 103 CB CYS A 8 -1.069 1.936 2.104 1.00 1.00 C ATOM 104 SG CYS A 8 -1.075 0.660 3.398 1.00 1.00 S ATOM 0 H CYS A 8 -3.236 0.946 1.373 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.579 3.198 2.968 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.879 1.458 1.143 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.240 2.618 2.290 1.00 1.00 H new ATOM 109 N ILE A 9 -1.855 3.429 -0.259 1.00 1.00 N ATOM 110 CA ILE A 9 -1.635 4.369 -1.346 1.00 1.00 C ATOM 111 C ILE A 9 -2.801 5.347 -1.470 1.00 1.00 C ATOM 112 O ILE A 9 -2.602 6.542 -1.689 1.00 1.00 O ATOM 113 CB ILE A 9 -1.419 3.627 -2.678 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.068 2.907 -2.654 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.496 4.589 -3.857 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.177 1.418 -2.868 1.00 1.00 C ATOM 0 H ILE A 9 -1.750 2.449 -0.521 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.734 4.937 -1.115 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.212 2.890 -2.801 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.575 3.331 -3.426 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.418 3.094 -1.696 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.340 4.040 -4.786 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.477 5.063 -3.876 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.726 5.353 -3.754 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.817 0.972 -2.839 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.793 0.982 -2.082 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.634 1.222 -3.838 1.00 1.00 H new ATOM 128 N GLN A 10 -4.017 4.836 -1.320 1.00 1.00 N ATOM 129 CA GLN A 10 -5.205 5.674 -1.409 1.00 1.00 C ATOM 130 C GLN A 10 -5.376 6.526 -0.149 1.00 1.00 C ATOM 131 O GLN A 10 -6.092 7.526 -0.163 1.00 1.00 O ATOM 132 CB GLN A 10 -6.449 4.819 -1.655 1.00 1.00 C ATOM 133 CG GLN A 10 -7.033 4.229 -0.393 1.00 1.00 C ATOM 134 CD GLN A 10 -8.068 3.157 -0.668 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.842 2.249 -1.468 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.214 3.257 -0.004 1.00 1.00 N ATOM 0 H GLN A 10 -4.205 3.850 -1.137 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.077 6.349 -2.255 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.207 5.428 -2.147 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.195 4.011 -2.341 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.230 3.805 0.210 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.489 5.024 0.197 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.359 4.026 0.650 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.949 2.565 -0.148 1.00 1.00 H new ATOM 145 N HIS A 11 -4.715 6.126 0.937 1.00 1.00 N ATOM 146 CA HIS A 11 -4.802 6.864 2.194 1.00 1.00 C ATOM 147 C HIS A 11 -3.732 7.948 2.265 1.00 1.00 C ATOM 148 O HIS A 11 -3.996 9.070 2.695 1.00 1.00 O ATOM 149 CB HIS A 11 -4.660 5.916 3.385 1.00 1.00 C ATOM 150 CG HIS A 11 -5.958 5.317 3.833 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.167 4.845 5.111 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.119 5.116 3.165 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.400 4.378 5.210 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.998 4.533 4.044 1.00 1.00 N ATOM 0 H HIS A 11 -4.117 5.300 0.971 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.782 7.340 2.234 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.972 5.114 3.120 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.213 6.458 4.218 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.316 5.367 2.133 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.842 3.944 6.094 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.958 4.263 3.830 1.00 1.00 H new ATOM 163 N THR A 12 -2.521 7.600 1.845 1.00 1.00 N ATOM 164 CA THR A 12 -1.405 8.540 1.865 1.00 1.00 C ATOM 165 C THR A 12 -0.727 8.616 0.500 1.00 1.00 C ATOM 166 O THR A 12 -0.359 9.695 0.036 1.00 1.00 O ATOM 167 CB THR A 12 -0.391 8.133 2.943 1.00 1.00 C ATOM 168 OG1 THR A 12 0.305 9.265 3.429 1.00 1.00 O ATOM 169 CG2 THR A 12 0.641 7.127 2.474 1.00 1.00 C ATOM 0 H THR A 12 -2.286 6.674 1.487 1.00 1.00 H new ATOM 0 HA THR A 12 -1.797 9.529 2.102 1.00 1.00 H new ATOM 0 HB THR A 12 -0.990 7.664 3.724 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.945 8.985 4.116 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.319 6.892 3.294 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.139 6.217 2.146 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.208 7.548 1.643 1.00 1.00 H new ATOM 177 N GLY A 13 -0.561 7.461 -0.129 1.00 1.00 N ATOM 178 CA GLY A 13 0.076 7.403 -1.424 1.00 1.00 C ATOM 179 C GLY A 13 1.516 6.945 -1.332 1.00 1.00 C ATOM 180 O GLY A 13 2.333 7.257 -2.198 1.00 1.00 O ATOM 0 H GLY A 13 -0.859 6.558 0.240 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.479 6.723 -2.070 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.039 8.388 -1.890 1.00 1.00 H new ATOM 184 N ASP A 14 1.825 6.205 -0.273 1.00 1.00 N ATOM 185 CA ASP A 14 3.165 5.701 -0.051 1.00 1.00 C ATOM 186 C ASP A 14 3.249 4.225 -0.419 1.00 1.00 C ATOM 187 O ASP A 14 3.180 3.339 0.443 1.00 1.00 O ATOM 188 CB ASP A 14 3.538 5.901 1.403 1.00 1.00 C ATOM 189 CG ASP A 14 4.044 7.301 1.690 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.056 7.704 1.077 1.00 1.00 O ATOM 191 OD2 ASP A 14 3.430 7.995 2.527 1.00 1.00 O ATOM 0 H ASP A 14 1.154 5.942 0.449 1.00 1.00 H new ATOM 0 HA ASP A 14 3.863 6.248 -0.684 1.00 1.00 H new ATOM 0 HB2 ASP A 14 2.668 5.698 2.028 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.305 5.178 1.680 1.00 1.00 H new ATOM 196 N VAL A 15 3.393 3.976 -1.709 1.00 1.00 N ATOM 197 CA VAL A 15 3.484 2.623 -2.231 1.00 1.00 C ATOM 198 C VAL A 15 4.574 1.830 -1.531 1.00 1.00 C ATOM 199 O VAL A 15 4.324 0.747 -1.011 1.00 1.00 O ATOM 200 CB VAL A 15 3.764 2.636 -3.742 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.888 1.221 -4.289 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.687 3.410 -4.486 1.00 1.00 C ATOM 0 H VAL A 15 3.450 4.703 -2.422 1.00 1.00 H new ATOM 0 HA VAL A 15 2.523 2.144 -2.044 1.00 1.00 H new ATOM 0 HB VAL A 15 4.717 3.141 -3.901 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.086 1.261 -5.360 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.708 0.708 -3.787 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.959 0.680 -4.112 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.907 3.405 -5.554 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.718 2.942 -4.313 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.663 4.438 -4.125 1.00 1.00 H new ATOM 212 N LYS A 16 5.780 2.373 -1.526 1.00 1.00 N ATOM 213 CA LYS A 16 6.906 1.708 -0.890 1.00 1.00 C ATOM 214 C LYS A 16 6.622 1.447 0.583 1.00 1.00 C ATOM 215 O LYS A 16 7.110 0.473 1.155 1.00 1.00 O ATOM 216 CB LYS A 16 8.178 2.545 -1.040 1.00 1.00 C ATOM 217 CG LYS A 16 8.590 2.771 -2.486 1.00 1.00 C ATOM 218 CD LYS A 16 10.100 2.699 -2.654 1.00 1.00 C ATOM 219 CE LYS A 16 10.735 4.078 -2.572 1.00 1.00 C ATOM 220 NZ LYS A 16 12.039 4.047 -1.854 1.00 1.00 N ATOM 0 H LYS A 16 6.005 3.271 -1.954 1.00 1.00 H new ATOM 0 HA LYS A 16 7.055 0.749 -1.387 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.026 3.511 -0.559 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.993 2.050 -0.512 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.116 2.023 -3.121 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.232 3.745 -2.819 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.523 2.056 -1.882 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.339 2.243 -3.615 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.884 4.470 -3.578 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.056 4.761 -2.062 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.439 5.006 -1.820 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.894 3.698 -0.885 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 12.696 3.415 -2.355 1.00 1.00 H new ATOM 234 N ALA A 17 5.822 2.315 1.191 1.00 1.00 N ATOM 235 CA ALA A 17 5.476 2.157 2.594 1.00 1.00 C ATOM 236 C ALA A 17 4.634 0.910 2.802 1.00 1.00 C ATOM 237 O ALA A 17 5.012 0.019 3.565 1.00 1.00 O ATOM 238 CB ALA A 17 4.747 3.383 3.118 1.00 1.00 C ATOM 0 H ALA A 17 5.405 3.128 0.737 1.00 1.00 H new ATOM 0 HA ALA A 17 6.403 2.047 3.157 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.500 3.238 4.170 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.387 4.259 3.013 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.830 3.533 2.548 1.00 1.00 H new ATOM 244 N CYS A 18 3.498 0.831 2.114 1.00 1.00 N ATOM 245 CA CYS A 18 2.645 -0.343 2.247 1.00 1.00 C ATOM 246 C CYS A 18 3.296 -1.547 1.596 1.00 1.00 C ATOM 247 O CYS A 18 3.056 -2.688 1.981 1.00 1.00 O ATOM 248 CB CYS A 18 1.290 -0.100 1.618 1.00 1.00 C ATOM 249 SG CYS A 18 -0.084 -0.885 2.532 1.00 1.00 S ATOM 0 H CYS A 18 3.154 1.547 1.474 1.00 1.00 H new ATOM 0 HA CYS A 18 2.509 -0.538 3.311 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.112 0.974 1.560 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.299 -0.477 0.595 1.00 1.00 H new ATOM 254 N GLU A 19 4.122 -1.278 0.600 1.00 1.00 N ATOM 255 CA GLU A 19 4.825 -2.335 -0.123 1.00 1.00 C ATOM 256 C GLU A 19 5.517 -3.272 0.852 1.00 1.00 C ATOM 257 O GLU A 19 5.396 -4.494 0.760 1.00 1.00 O ATOM 258 CB GLU A 19 5.855 -1.735 -1.071 1.00 1.00 C ATOM 259 CG GLU A 19 5.287 -1.344 -2.412 1.00 1.00 C ATOM 260 CD GLU A 19 5.815 -2.197 -3.549 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.368 -3.356 -3.679 1.00 1.00 O ATOM 262 OE2 GLU A 19 6.675 -1.706 -4.310 1.00 1.00 O ATOM 0 H GLU A 19 4.326 -0.335 0.269 1.00 1.00 H new ATOM 0 HA GLU A 19 4.093 -2.898 -0.702 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.298 -0.856 -0.603 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.659 -2.455 -1.223 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.201 -1.425 -2.378 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.523 -0.298 -2.610 1.00 1.00 H new ATOM 269 N GLU A 20 6.242 -2.679 1.788 1.00 1.00 N ATOM 270 CA GLU A 20 6.962 -3.444 2.800 1.00 1.00 C ATOM 271 C GLU A 20 6.078 -3.712 4.015 1.00 1.00 C ATOM 272 O GLU A 20 6.228 -4.730 4.690 1.00 1.00 O ATOM 273 CB GLU A 20 8.232 -2.709 3.230 1.00 1.00 C ATOM 274 CG GLU A 20 8.024 -1.224 3.440 1.00 1.00 C ATOM 275 CD GLU A 20 8.741 -0.698 4.669 1.00 1.00 C ATOM 276 OE1 GLU A 20 8.137 -0.714 5.761 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.907 -0.270 4.536 1.00 1.00 O ATOM 0 H GLU A 20 6.349 -1.668 1.870 1.00 1.00 H new ATOM 0 HA GLU A 20 7.241 -4.400 2.358 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.604 -3.151 4.155 1.00 1.00 H new ATOM 0 HB3 GLU A 20 9.003 -2.857 2.474 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.376 -0.685 2.561 1.00 1.00 H new ATOM 0 HG3 GLU A 20 6.957 -1.021 3.533 1.00 1.00 H new ATOM 284 N ALA A 21 5.157 -2.792 4.290 1.00 1.00 N ATOM 285 CA ALA A 21 4.252 -2.932 5.426 1.00 1.00 C ATOM 286 C ALA A 21 3.099 -3.888 5.117 1.00 1.00 C ATOM 287 O ALA A 21 2.350 -4.278 6.013 1.00 1.00 O ATOM 288 CB ALA A 21 3.711 -1.571 5.837 1.00 1.00 C ATOM 0 H ALA A 21 5.018 -1.943 3.742 1.00 1.00 H new ATOM 0 HA ALA A 21 4.821 -3.357 6.252 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.037 -1.689 6.686 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.539 -0.920 6.119 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.169 -1.128 5.002 1.00 1.00 H new ATOM 294 N CYS A 22 2.955 -4.260 3.846 1.00 1.00 N ATOM 295 CA CYS A 22 1.891 -5.167 3.429 1.00 1.00 C ATOM 296 C CYS A 22 2.461 -6.501 2.961 1.00 1.00 C ATOM 297 O CYS A 22 1.832 -7.548 3.123 1.00 1.00 O ATOM 298 CB CYS A 22 1.054 -4.535 2.311 1.00 1.00 C ATOM 299 SG CYS A 22 -0.577 -5.311 2.081 1.00 1.00 S ATOM 0 H CYS A 22 3.562 -3.947 3.089 1.00 1.00 H new ATOM 0 HA CYS A 22 1.250 -5.350 4.292 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.914 -3.476 2.530 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.610 -4.597 1.375 1.00 1.00 H new ATOM 304 N GLN A 23 3.656 -6.460 2.380 1.00 1.00 N ATOM 305 CA GLN A 23 4.310 -7.667 1.891 1.00 1.00 C ATOM 306 C GLN A 23 5.827 -7.513 1.914 1.00 1.00 C ATOM 307 O GLN A 23 6.525 -8.481 1.549 1.00 1.00 O ATOM 308 CB GLN A 23 3.839 -7.987 0.470 1.00 1.00 C ATOM 309 CG GLN A 23 4.221 -6.926 -0.549 1.00 1.00 C ATOM 310 CD GLN A 23 4.172 -7.443 -1.974 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.466 -8.408 -2.272 1.00 1.00 O ATOM 312 NE2 GLN A 23 4.921 -6.802 -2.862 1.00 1.00 N ATOM 313 OXT GLN A 23 6.304 -6.423 2.297 1.00 1.00 O ATOM 0 H GLN A 23 4.191 -5.603 2.237 1.00 1.00 H new ATOM 0 HA GLN A 23 4.038 -8.490 2.551 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.262 -8.944 0.163 1.00 1.00 H new ATOM 0 HB3 GLN A 23 2.755 -8.103 0.473 1.00 1.00 H new ATOM 0 HG2 GLN A 23 3.547 -6.075 -0.452 1.00 1.00 H new ATOM 0 HG3 GLN A 23 5.226 -6.564 -0.332 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.490 -6.007 -2.570 1.00 1.00 H new ATOM 0 HE22 GLN A 23 4.927 -7.104 -3.836 1.00 1.00 H new