USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 VAL N :NH3+ -169:sc= -0.611 (180deg=-0.91) USER MOD Single : A 2 SER OG : rot 128:sc= 0.574 USER MOD Single : A 9 HIS : no HD1:sc= -0.275 X(o=-0.28,f=0) USER MOD Single : A 11 SER OG : rot 62:sc= 0.405 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.862 X(o=-0.86,f=-0.54) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0183 K(o=-0.018,f=-2.2) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 0.221 (180deg=-0.137) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 147:sc= 0.174 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.839 -0.057 -0.387 1.00 1.00 N ATOM 2 CA VAL A 1 1.661 -0.059 -1.640 1.00 1.00 C ATOM 3 C VAL A 1 3.150 0.064 -1.286 1.00 1.00 C ATOM 4 O VAL A 1 3.509 0.664 -0.287 1.00 1.00 O ATOM 5 CB VAL A 1 1.249 1.105 -2.550 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.257 1.087 -2.775 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.653 2.437 -1.906 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.140 -0.325 -0.614 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.237 -0.738 0.290 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.849 0.894 0.033 1.00 1.00 H new ATOM 0 HA VAL A 1 1.491 -0.997 -2.168 1.00 1.00 H new ATOM 0 HB VAL A 1 1.755 0.997 -3.509 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.538 1.918 -3.422 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.543 0.147 -3.246 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.769 1.184 -1.818 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.358 3.260 -2.557 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.156 2.541 -0.942 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.733 2.458 -1.761 1.00 1.00 H new ATOM 19 N SER A 2 4.014 -0.484 -2.102 1.00 1.00 N ATOM 20 CA SER A 2 5.478 -0.392 -1.827 1.00 1.00 C ATOM 21 C SER A 2 6.016 0.942 -2.320 1.00 1.00 C ATOM 22 O SER A 2 5.562 1.481 -3.318 1.00 1.00 O ATOM 23 CB SER A 2 6.225 -1.519 -2.551 1.00 1.00 C ATOM 24 OG SER A 2 7.595 -1.144 -2.735 1.00 1.00 O ATOM 0 H SER A 2 3.766 -0.993 -2.950 1.00 1.00 H new ATOM 0 HA SER A 2 5.632 -0.481 -0.752 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.164 -2.440 -1.972 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.759 -1.717 -3.516 1.00 1.00 H new ATOM 0 HG SER A 2 8.177 -1.854 -2.393 1.00 1.00 H new ATOM 30 N CYS A 3 7.012 1.457 -1.648 1.00 1.00 N ATOM 31 CA CYS A 3 7.629 2.730 -2.079 1.00 1.00 C ATOM 32 C CYS A 3 9.094 2.463 -2.441 1.00 1.00 C ATOM 33 O CYS A 3 9.943 3.333 -2.343 1.00 1.00 O ATOM 34 CB CYS A 3 7.521 3.767 -0.955 1.00 1.00 C ATOM 35 SG CYS A 3 5.805 3.853 -0.382 1.00 1.00 S ATOM 0 H CYS A 3 7.423 1.041 -0.812 1.00 1.00 H new ATOM 0 HA CYS A 3 7.111 3.127 -2.952 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.179 3.495 -0.129 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.846 4.744 -1.313 1.00 1.00 H new ATOM 40 N GLU A 4 9.385 1.256 -2.872 1.00 1.00 N ATOM 41 CA GLU A 4 10.774 0.894 -3.260 1.00 1.00 C ATOM 42 C GLU A 4 10.741 0.041 -4.535 1.00 1.00 C ATOM 43 O GLU A 4 11.401 0.352 -5.511 1.00 1.00 O ATOM 44 CB GLU A 4 11.458 0.129 -2.121 1.00 1.00 C ATOM 45 CG GLU A 4 10.505 -0.902 -1.512 1.00 1.00 C ATOM 46 CD GLU A 4 11.024 -1.329 -0.134 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.787 -2.280 -0.077 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.643 -0.701 0.833 1.00 1.00 O ATOM 0 H GLU A 4 8.705 0.502 -2.970 1.00 1.00 H new ATOM 0 HA GLU A 4 11.344 1.802 -3.454 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.351 -0.371 -2.497 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.785 0.828 -1.352 1.00 1.00 H new ATOM 0 HG2 GLU A 4 9.505 -0.478 -1.420 1.00 1.00 H new ATOM 0 HG3 GLU A 4 10.425 -1.770 -2.167 1.00 1.00 H new ATOM 55 N ASP A 5 9.965 -1.011 -4.538 1.00 1.00 N ATOM 56 CA ASP A 5 9.866 -1.881 -5.750 1.00 1.00 C ATOM 57 C ASP A 5 9.043 -1.159 -6.825 1.00 1.00 C ATOM 58 O ASP A 5 9.365 -1.211 -7.997 1.00 1.00 O ATOM 59 CB ASP A 5 9.185 -3.202 -5.374 1.00 1.00 C ATOM 60 CG ASP A 5 9.430 -4.250 -6.468 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.560 -4.691 -6.600 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.481 -4.594 -7.153 1.00 1.00 O ATOM 0 H ASP A 5 9.391 -1.308 -3.748 1.00 1.00 H new ATOM 0 HA ASP A 5 10.863 -2.089 -6.137 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.573 -3.562 -4.421 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.114 -3.044 -5.243 1.00 1.00 H new ATOM 67 N CYS A 6 7.990 -0.478 -6.424 1.00 1.00 N ATOM 68 CA CYS A 6 7.137 0.258 -7.404 1.00 1.00 C ATOM 69 C CYS A 6 7.989 1.291 -8.171 1.00 1.00 C ATOM 70 O CYS A 6 7.978 1.293 -9.388 1.00 1.00 O ATOM 71 CB CYS A 6 5.994 0.961 -6.662 1.00 1.00 C ATOM 72 SG CYS A 6 5.343 2.315 -7.671 1.00 1.00 S ATOM 0 H CYS A 6 7.688 -0.404 -5.453 1.00 1.00 H new ATOM 0 HA CYS A 6 6.716 -0.449 -8.120 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.200 0.248 -6.440 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.352 1.347 -5.708 1.00 1.00 H new ATOM 77 N PRO A 7 8.716 2.127 -7.446 1.00 1.00 N ATOM 78 CA PRO A 7 9.586 3.153 -8.063 1.00 1.00 C ATOM 79 C PRO A 7 10.824 2.501 -8.698 1.00 1.00 C ATOM 80 O PRO A 7 11.326 2.980 -9.700 1.00 1.00 O ATOM 81 CB PRO A 7 9.964 4.068 -6.893 1.00 1.00 C ATOM 82 CG PRO A 7 9.755 3.240 -5.609 1.00 1.00 C ATOM 83 CD PRO A 7 8.746 2.133 -5.965 1.00 1.00 C ATOM 0 HA PRO A 7 9.098 3.700 -8.869 1.00 1.00 H new ATOM 0 HB2 PRO A 7 10.999 4.399 -6.978 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.342 4.963 -6.883 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.697 2.811 -5.266 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.376 3.866 -4.801 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.060 1.167 -5.570 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.761 2.343 -5.548 1.00 1.00 H new ATOM 91 N GLU A 8 11.308 1.410 -8.141 1.00 1.00 N ATOM 92 CA GLU A 8 12.498 0.724 -8.736 1.00 1.00 C ATOM 93 C GLU A 8 12.139 0.242 -10.141 1.00 1.00 C ATOM 94 O GLU A 8 12.847 0.499 -11.103 1.00 1.00 O ATOM 95 CB GLU A 8 12.903 -0.459 -7.853 1.00 1.00 C ATOM 96 CG GLU A 8 13.937 -1.332 -8.579 1.00 1.00 C ATOM 97 CD GLU A 8 13.265 -2.614 -9.089 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.919 -3.451 -8.270 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.107 -2.737 -10.294 1.00 1.00 O ATOM 0 H GLU A 8 10.929 0.969 -7.303 1.00 1.00 H new ATOM 0 HA GLU A 8 13.338 1.416 -8.796 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.319 -0.095 -6.913 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.024 -1.054 -7.604 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.371 -0.781 -9.413 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.754 -1.583 -7.903 1.00 1.00 H new ATOM 106 N HIS A 9 11.030 -0.427 -10.263 1.00 1.00 N ATOM 107 CA HIS A 9 10.592 -0.917 -11.603 1.00 1.00 C ATOM 108 C HIS A 9 10.228 0.274 -12.479 1.00 1.00 C ATOM 109 O HIS A 9 10.296 0.204 -13.693 1.00 1.00 O ATOM 110 CB HIS A 9 9.385 -1.849 -11.455 1.00 1.00 C ATOM 111 CG HIS A 9 9.860 -3.207 -11.013 1.00 1.00 C ATOM 112 ND1 HIS A 9 10.304 -4.164 -11.911 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.970 -3.779 -9.772 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.661 -5.250 -11.202 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.476 -5.069 -9.892 1.00 1.00 N ATOM 0 H HIS A 9 10.404 -0.658 -9.492 1.00 1.00 H new ATOM 0 HA HIS A 9 11.405 -1.474 -12.068 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.683 -1.442 -10.728 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.853 -1.927 -12.403 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.704 -3.300 -8.841 1.00 1.00 H new ATOM 0 HE1 HIS A 9 11.050 -6.158 -11.639 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.665 -5.733 -9.141 1.00 1.00 H new ATOM 123 N CYS A 10 9.887 1.388 -11.870 1.00 1.00 N ATOM 124 CA CYS A 10 9.573 2.606 -12.664 1.00 1.00 C ATOM 125 C CYS A 10 10.896 3.173 -13.188 1.00 1.00 C ATOM 126 O CYS A 10 10.962 3.717 -14.274 1.00 1.00 O ATOM 127 CB CYS A 10 8.876 3.643 -11.773 1.00 1.00 C ATOM 128 SG CYS A 10 7.268 4.073 -12.489 1.00 1.00 S ATOM 0 H CYS A 10 9.815 1.499 -10.859 1.00 1.00 H new ATOM 0 HA CYS A 10 8.907 2.363 -13.492 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.743 3.243 -10.768 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.496 4.535 -11.682 1.00 1.00 H new ATOM 133 N SER A 11 11.962 3.010 -12.430 1.00 1.00 N ATOM 134 CA SER A 11 13.304 3.505 -12.876 1.00 1.00 C ATOM 135 C SER A 11 13.716 2.745 -14.139 1.00 1.00 C ATOM 136 O SER A 11 14.411 3.276 -14.991 1.00 1.00 O ATOM 137 CB SER A 11 14.337 3.267 -11.772 1.00 1.00 C ATOM 138 OG SER A 11 14.001 4.047 -10.633 1.00 1.00 O ATOM 0 H SER A 11 11.956 2.553 -11.518 1.00 1.00 H new ATOM 0 HA SER A 11 13.251 4.573 -13.087 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.365 2.210 -11.507 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.333 3.533 -12.127 1.00 1.00 H new ATOM 0 HG SER A 11 13.129 3.763 -10.288 1.00 1.00 H new ATOM 144 N THR A 12 13.278 1.506 -14.261 1.00 1.00 N ATOM 145 CA THR A 12 13.606 0.671 -15.465 1.00 1.00 C ATOM 146 C THR A 12 13.504 1.515 -16.745 1.00 1.00 C ATOM 147 O THR A 12 14.381 1.478 -17.589 1.00 1.00 O ATOM 148 CB THR A 12 12.606 -0.480 -15.550 1.00 1.00 C ATOM 149 OG1 THR A 12 12.697 -1.273 -14.373 1.00 1.00 O ATOM 150 CG2 THR A 12 12.917 -1.347 -16.775 1.00 1.00 C ATOM 0 H THR A 12 12.699 1.035 -13.566 1.00 1.00 H new ATOM 0 HA THR A 12 14.623 0.290 -15.371 1.00 1.00 H new ATOM 0 HB THR A 12 11.598 -0.076 -15.642 1.00 1.00 H new ATOM 0 HG1 THR A 12 12.055 -2.011 -14.425 1.00 1.00 H new ATOM 0 HG21 THR A 12 12.201 -2.167 -16.832 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.846 -0.740 -17.678 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.926 -1.751 -16.688 1.00 1.00 H new ATOM 158 N GLN A 13 12.442 2.278 -16.887 1.00 1.00 N ATOM 159 CA GLN A 13 12.275 3.130 -18.104 1.00 1.00 C ATOM 160 C GLN A 13 12.328 4.613 -17.696 1.00 1.00 C ATOM 161 O GLN A 13 11.473 5.399 -18.065 1.00 1.00 O ATOM 162 CB GLN A 13 10.932 2.810 -18.782 1.00 1.00 C ATOM 163 CG GLN A 13 9.782 2.967 -17.776 1.00 1.00 C ATOM 164 CD GLN A 13 8.623 3.724 -18.433 1.00 1.00 C ATOM 165 OE1 GLN A 13 7.701 3.122 -18.946 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.630 5.031 -18.437 1.00 1.00 N ATOM 0 H GLN A 13 11.684 2.345 -16.208 1.00 1.00 H new ATOM 0 HA GLN A 13 13.079 2.925 -18.810 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.776 3.476 -19.631 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.947 1.793 -19.174 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.445 1.987 -17.439 1.00 1.00 H new ATOM 0 HG3 GLN A 13 10.128 3.506 -16.894 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.403 5.538 -18.007 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.862 5.544 -18.870 1.00 1.00 H new ATOM 175 N LYS A 14 13.336 4.986 -16.928 1.00 1.00 N ATOM 176 CA LYS A 14 13.496 6.399 -16.455 1.00 1.00 C ATOM 177 C LYS A 14 12.139 6.977 -16.019 1.00 1.00 C ATOM 178 O LYS A 14 11.854 8.148 -16.203 1.00 1.00 O ATOM 179 CB LYS A 14 14.145 7.265 -17.552 1.00 1.00 C ATOM 180 CG LYS A 14 13.712 6.814 -18.953 1.00 1.00 C ATOM 181 CD LYS A 14 14.530 7.566 -20.006 1.00 1.00 C ATOM 182 CE LYS A 14 14.103 9.037 -20.037 1.00 1.00 C ATOM 183 NZ LYS A 14 13.036 9.231 -21.057 1.00 1.00 N ATOM 0 H LYS A 14 14.067 4.352 -16.606 1.00 1.00 H new ATOM 0 HA LYS A 14 14.157 6.405 -15.589 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.870 8.309 -17.403 1.00 1.00 H new ATOM 0 HB3 LYS A 14 15.230 7.207 -17.469 1.00 1.00 H new ATOM 0 HG2 LYS A 14 13.858 5.739 -19.062 1.00 1.00 H new ATOM 0 HG3 LYS A 14 12.649 7.007 -19.097 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.593 7.491 -19.777 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.382 7.114 -20.987 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.740 9.340 -19.055 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.960 9.669 -20.269 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 12.750 10.231 -21.074 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.397 8.958 -21.993 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 12.215 8.640 -20.817 1.00 1.00 H new ATOM 197 N ALA A 15 11.311 6.150 -15.423 1.00 1.00 N ATOM 198 CA ALA A 15 9.971 6.609 -14.942 1.00 1.00 C ATOM 199 C ALA A 15 10.090 7.056 -13.479 1.00 1.00 C ATOM 200 O ALA A 15 10.996 6.648 -12.770 1.00 1.00 O ATOM 201 CB ALA A 15 8.971 5.452 -15.055 1.00 1.00 C ATOM 0 H ALA A 15 11.511 5.165 -15.248 1.00 1.00 H new ATOM 0 HA ALA A 15 9.622 7.445 -15.548 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.992 5.781 -14.706 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.897 5.135 -16.095 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.312 4.616 -14.444 1.00 1.00 H new ATOM 207 N GLN A 16 9.193 7.898 -13.021 1.00 1.00 N ATOM 208 CA GLN A 16 9.267 8.386 -11.607 1.00 1.00 C ATOM 209 C GLN A 16 8.002 7.983 -10.840 1.00 1.00 C ATOM 210 O GLN A 16 6.917 8.467 -11.113 1.00 1.00 O ATOM 211 CB GLN A 16 9.403 9.911 -11.599 1.00 1.00 C ATOM 212 CG GLN A 16 10.620 10.330 -12.434 1.00 1.00 C ATOM 213 CD GLN A 16 10.152 10.899 -13.776 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.894 10.159 -14.707 1.00 1.00 O ATOM 215 NE2 GLN A 16 10.031 12.192 -13.921 1.00 1.00 N ATOM 0 H GLN A 16 8.414 8.268 -13.565 1.00 1.00 H new ATOM 0 HA GLN A 16 10.134 7.936 -11.123 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.499 10.368 -12.002 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.512 10.270 -10.576 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.204 11.076 -11.895 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.273 9.473 -12.599 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.246 12.815 -13.143 1.00 1.00 H new ATOM 0 HE22 GLN A 16 9.721 12.578 -14.813 1.00 1.00 H new ATOM 224 N ALA A 17 8.142 7.107 -9.872 1.00 1.00 N ATOM 225 CA ALA A 17 6.970 6.669 -9.065 1.00 1.00 C ATOM 226 C ALA A 17 6.921 7.475 -7.763 1.00 1.00 C ATOM 227 O ALA A 17 7.837 7.424 -6.959 1.00 1.00 O ATOM 228 CB ALA A 17 7.088 5.179 -8.739 1.00 1.00 C ATOM 0 H ALA A 17 9.028 6.676 -9.609 1.00 1.00 H new ATOM 0 HA ALA A 17 6.057 6.838 -9.636 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.227 4.866 -8.148 1.00 1.00 H new ATOM 0 HB2 ALA A 17 7.120 4.605 -9.665 1.00 1.00 H new ATOM 0 HB3 ALA A 17 8.001 5.002 -8.171 1.00 1.00 H new ATOM 234 N LYS A 18 5.862 8.219 -7.556 1.00 1.00 N ATOM 235 CA LYS A 18 5.749 9.034 -6.318 1.00 1.00 C ATOM 236 C LYS A 18 4.901 8.289 -5.277 1.00 1.00 C ATOM 237 O LYS A 18 3.689 8.220 -5.382 1.00 1.00 O ATOM 238 CB LYS A 18 5.104 10.388 -6.653 1.00 1.00 C ATOM 239 CG LYS A 18 4.978 11.229 -5.379 1.00 1.00 C ATOM 240 CD LYS A 18 4.859 12.713 -5.748 1.00 1.00 C ATOM 241 CE LYS A 18 3.556 12.957 -6.521 1.00 1.00 C ATOM 242 NZ LYS A 18 2.386 12.741 -5.621 1.00 1.00 N ATOM 0 H LYS A 18 5.071 8.294 -8.196 1.00 1.00 H new ATOM 0 HA LYS A 18 6.743 9.203 -5.904 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.707 10.917 -7.391 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.121 10.233 -7.097 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.103 10.915 -4.809 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.847 11.072 -4.741 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.876 13.324 -4.845 1.00 1.00 H new ATOM 0 HD3 LYS A 18 5.713 13.016 -6.354 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.541 13.973 -6.915 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.498 12.283 -7.376 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.536 13.160 -6.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.238 11.721 -5.483 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.568 13.192 -4.701 1.00 1.00 H new ATOM 256 N CYS A 19 5.541 7.747 -4.267 1.00 1.00 N ATOM 257 CA CYS A 19 4.796 7.020 -3.195 1.00 1.00 C ATOM 258 C CYS A 19 4.274 8.059 -2.192 1.00 1.00 C ATOM 259 O CYS A 19 5.013 8.567 -1.366 1.00 1.00 O ATOM 260 CB CYS A 19 5.743 6.021 -2.508 1.00 1.00 C ATOM 261 SG CYS A 19 5.218 5.742 -0.795 1.00 1.00 S ATOM 0 H CYS A 19 6.553 7.779 -4.141 1.00 1.00 H new ATOM 0 HA CYS A 19 3.956 6.463 -3.610 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.747 5.077 -3.054 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.763 6.404 -2.526 1.00 1.00 H new ATOM 266 N ASP A 20 3.010 8.395 -2.281 1.00 1.00 N ATOM 267 CA ASP A 20 2.423 9.419 -1.364 1.00 1.00 C ATOM 268 C ASP A 20 1.048 8.963 -0.870 1.00 1.00 C ATOM 269 O ASP A 20 0.315 8.298 -1.581 1.00 1.00 O ATOM 270 CB ASP A 20 2.292 10.750 -2.121 1.00 1.00 C ATOM 271 CG ASP A 20 1.254 10.618 -3.243 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.598 10.079 -4.284 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.134 11.062 -3.045 1.00 1.00 O ATOM 0 H ASP A 20 2.355 8.000 -2.956 1.00 1.00 H new ATOM 0 HA ASP A 20 3.075 9.548 -0.500 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.996 11.541 -1.432 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.257 11.036 -2.539 1.00 1.00 H new ATOM 278 N ASN A 21 0.695 9.321 0.338 1.00 1.00 N ATOM 279 CA ASN A 21 -0.625 8.920 0.905 1.00 1.00 C ATOM 280 C ASN A 21 -0.809 7.400 0.753 1.00 1.00 C ATOM 281 O ASN A 21 -1.882 6.919 0.431 1.00 1.00 O ATOM 282 CB ASN A 21 -1.742 9.665 0.159 1.00 1.00 C ATOM 283 CG ASN A 21 -2.823 10.101 1.152 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.847 11.240 1.579 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.724 9.241 1.541 1.00 1.00 N ATOM 0 H ASN A 21 1.274 9.882 0.963 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.667 9.177 1.963 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.333 10.536 -0.353 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.175 9.020 -0.605 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.447 9.524 2.202 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.705 8.286 1.184 1.00 1.00 H new ATOM 292 N ASP A 22 0.238 6.644 0.979 1.00 1.00 N ATOM 293 CA ASP A 22 0.167 5.156 0.845 1.00 1.00 C ATOM 294 C ASP A 22 -0.198 4.785 -0.594 1.00 1.00 C ATOM 295 O ASP A 22 -0.868 3.792 -0.836 1.00 1.00 O ATOM 296 CB ASP A 22 -0.869 4.598 1.822 1.00 1.00 C ATOM 297 CG ASP A 22 -0.423 3.218 2.322 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.751 2.240 1.672 1.00 1.00 O ATOM 299 OD2 ASP A 22 0.231 3.167 3.345 1.00 1.00 O ATOM 0 H ASP A 22 1.153 7.001 1.255 1.00 1.00 H new ATOM 0 HA ASP A 22 1.139 4.722 1.082 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.991 5.278 2.665 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.840 4.521 1.332 1.00 1.00 H new ATOM 304 N LYS A 23 0.231 5.566 -1.561 1.00 1.00 N ATOM 305 CA LYS A 23 -0.084 5.255 -2.988 1.00 1.00 C ATOM 306 C LYS A 23 1.125 5.572 -3.872 1.00 1.00 C ATOM 307 O LYS A 23 1.616 6.686 -3.901 1.00 1.00 O ATOM 308 CB LYS A 23 -1.331 6.057 -3.427 1.00 1.00 C ATOM 309 CG LYS A 23 -0.941 7.306 -4.234 1.00 1.00 C ATOM 310 CD LYS A 23 -2.194 8.132 -4.540 1.00 1.00 C ATOM 311 CE LYS A 23 -2.522 9.034 -3.347 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.783 10.422 -3.825 1.00 1.00 N ATOM 0 H LYS A 23 0.788 6.408 -1.418 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.305 4.193 -3.095 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.980 5.421 -4.029 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.902 6.354 -2.547 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.226 7.906 -3.671 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.451 7.013 -5.162 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.033 8.737 -5.432 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.035 7.471 -4.750 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.395 8.651 -2.818 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.694 9.032 -2.639 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.498 10.870 -3.217 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.902 10.973 -3.788 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.132 10.392 -4.804 1.00 1.00 H new ATOM 326 N CYS A 24 1.619 4.588 -4.584 1.00 1.00 N ATOM 327 CA CYS A 24 2.804 4.806 -5.465 1.00 1.00 C ATOM 328 C CYS A 24 2.330 5.128 -6.884 1.00 1.00 C ATOM 329 O CYS A 24 2.011 4.243 -7.662 1.00 1.00 O ATOM 330 CB CYS A 24 3.670 3.541 -5.474 1.00 1.00 C ATOM 331 SG CYS A 24 5.200 3.864 -6.383 1.00 1.00 S ATOM 0 H CYS A 24 1.248 3.638 -4.591 1.00 1.00 H new ATOM 0 HA CYS A 24 3.395 5.641 -5.089 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.899 3.237 -4.453 1.00 1.00 H new ATOM 0 HB3 CYS A 24 3.126 2.718 -5.938 1.00 1.00 H new ATOM 336 N VAL A 25 2.282 6.394 -7.224 1.00 1.00 N ATOM 337 CA VAL A 25 1.832 6.793 -8.592 1.00 1.00 C ATOM 338 C VAL A 25 3.027 6.720 -9.555 1.00 1.00 C ATOM 339 O VAL A 25 3.854 7.615 -9.612 1.00 1.00 O ATOM 340 CB VAL A 25 1.237 8.215 -8.555 1.00 1.00 C ATOM 341 CG1 VAL A 25 2.207 9.188 -7.876 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.953 8.695 -9.982 1.00 1.00 C ATOM 0 H VAL A 25 2.536 7.168 -6.611 1.00 1.00 H new ATOM 0 HA VAL A 25 1.056 6.112 -8.942 1.00 1.00 H new ATOM 0 HB VAL A 25 0.309 8.186 -7.984 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.769 10.186 -7.860 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.397 8.858 -6.855 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.145 9.212 -8.430 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.533 9.700 -9.951 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.881 8.707 -10.553 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.243 8.019 -10.459 1.00 1.00 H new ATOM 352 N CYS A 26 3.123 5.646 -10.306 1.00 1.00 N ATOM 353 CA CYS A 26 4.257 5.483 -11.266 1.00 1.00 C ATOM 354 C CYS A 26 4.038 6.387 -12.482 1.00 1.00 C ATOM 355 O CYS A 26 3.075 6.238 -13.216 1.00 1.00 O ATOM 356 CB CYS A 26 4.340 4.019 -11.720 1.00 1.00 C ATOM 357 SG CYS A 26 5.920 3.309 -11.190 1.00 1.00 S ATOM 0 H CYS A 26 2.459 4.872 -10.293 1.00 1.00 H new ATOM 0 HA CYS A 26 5.189 5.762 -10.774 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.513 3.449 -11.297 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.247 3.958 -12.804 1.00 1.00 H new ATOM 362 N GLU A 27 4.931 7.324 -12.698 1.00 1.00 N ATOM 363 CA GLU A 27 4.803 8.251 -13.857 1.00 1.00 C ATOM 364 C GLU A 27 5.737 7.785 -14.985 1.00 1.00 C ATOM 365 O GLU A 27 6.945 7.838 -14.844 1.00 1.00 O ATOM 366 CB GLU A 27 5.197 9.664 -13.412 1.00 1.00 C ATOM 367 CG GLU A 27 5.080 10.629 -14.594 1.00 1.00 C ATOM 368 CD GLU A 27 6.476 11.108 -15.012 1.00 1.00 C ATOM 369 OE1 GLU A 27 6.990 12.010 -14.368 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.006 10.568 -15.969 1.00 1.00 O ATOM 0 H GLU A 27 5.750 7.484 -12.112 1.00 1.00 H new ATOM 0 HA GLU A 27 3.775 8.255 -14.219 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.552 9.992 -12.597 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.218 9.664 -13.030 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.589 10.135 -15.432 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.460 11.482 -14.319 1.00 1.00 H new