USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 3 THR OG1 : rot 29:sc= 0.149 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 7 THR OG1 : rot -13:sc= 0.985 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= 0.521 (180deg=0.174) USER MOD Single : A 24 SER OG : rot -1:sc= 1.2 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 106:sc= 1.25 USER MOD Single : A 29 GLN : amide:sc= 0.438 K(o=0.44,f=-0.33) USER MOD Single : A 32 THR OG1 : rot -5:sc= 0.835 USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.358) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.191 5.177 -2.175 1.00 0.00 N ATOM 21 CA THR A 3 -10.408 3.967 -1.795 1.00 0.00 C ATOM 22 C THR A 3 -10.407 2.904 -2.935 1.00 0.00 C ATOM 23 O THR A 3 -11.466 2.489 -3.416 1.00 0.00 O ATOM 24 CB THR A 3 -10.961 3.397 -0.455 1.00 0.00 C ATOM 25 OG1 THR A 3 -11.000 4.405 0.551 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.097 2.291 0.139 1.00 0.00 C ATOM 0 HA THR A 3 -9.365 4.247 -1.646 1.00 0.00 H new ATOM 0 HB THR A 3 -11.948 3.013 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.124 5.282 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.543 1.942 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.032 1.462 -0.566 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.097 2.677 0.337 1.00 0.00 H new ATOM 34 N GLY A 4 -9.206 2.456 -3.325 1.00 0.00 N ATOM 35 CA GLY A 4 -9.029 1.434 -4.378 1.00 0.00 C ATOM 36 C GLY A 4 -8.716 0.023 -3.835 1.00 0.00 C ATOM 37 O GLY A 4 -7.544 -0.196 -3.517 1.00 0.00 O ATOM 0 H GLY A 4 -8.329 2.788 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.936 1.387 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.221 1.745 -5.040 1.00 0.00 H new ATOM 41 N PRO A 5 -9.663 -0.951 -3.738 1.00 0.00 N ATOM 42 CA PRO A 5 -9.357 -2.328 -3.235 1.00 0.00 C ATOM 43 C PRO A 5 -8.715 -3.271 -4.290 1.00 0.00 C ATOM 44 O PRO A 5 -9.315 -3.573 -5.325 1.00 0.00 O ATOM 45 CB PRO A 5 -10.763 -2.823 -2.783 1.00 0.00 C ATOM 46 CG PRO A 5 -11.751 -2.101 -3.727 1.00 0.00 C ATOM 47 CD PRO A 5 -11.115 -0.716 -3.921 1.00 0.00 C ATOM 0 HA PRO A 5 -8.603 -2.322 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.850 -3.906 -2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.956 -2.572 -1.740 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.859 -2.629 -4.674 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.746 -2.028 -3.287 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.331 -0.314 -4.911 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.496 0.002 -3.195 1.00 0.00 H new ATOM 55 N GLN A 6 -7.505 -3.764 -3.991 1.00 0.00 N ATOM 56 CA GLN A 6 -6.784 -4.720 -4.885 1.00 0.00 C ATOM 57 C GLN A 6 -7.092 -6.214 -4.485 1.00 0.00 C ATOM 58 O GLN A 6 -8.219 -6.540 -4.099 1.00 0.00 O ATOM 59 CB GLN A 6 -5.280 -4.338 -4.883 1.00 0.00 C ATOM 60 CG GLN A 6 -4.948 -2.917 -5.392 1.00 0.00 C ATOM 61 CD GLN A 6 -3.457 -2.588 -5.404 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.584 -3.341 -4.982 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.110 -1.423 -5.891 1.00 0.00 N ATOM 0 H GLN A 6 -6.994 -3.525 -3.141 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.136 -4.646 -5.914 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.900 -4.438 -3.866 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.740 -5.059 -5.497 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.341 -2.804 -6.402 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.464 -2.189 -4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.823 -0.786 -6.246 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.127 -1.153 -5.916 1.00 0.00 H new ATOM 72 N THR A 7 -6.151 -7.162 -4.620 1.00 0.00 N ATOM 73 CA THR A 7 -6.321 -8.559 -4.100 1.00 0.00 C ATOM 74 C THR A 7 -4.924 -9.111 -3.670 1.00 0.00 C ATOM 75 O THR A 7 -4.353 -9.994 -4.314 1.00 0.00 O ATOM 76 CB THR A 7 -7.066 -9.431 -5.147 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.313 -8.829 -5.495 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.425 -10.824 -4.643 1.00 0.00 C ATOM 0 H THR A 7 -5.257 -7.001 -5.084 1.00 0.00 H new ATOM 0 HA THR A 7 -6.951 -8.578 -3.210 1.00 0.00 H new ATOM 0 HB THR A 7 -6.373 -9.507 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.526 -8.122 -4.850 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.943 -11.373 -5.429 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.515 -11.357 -4.367 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.074 -10.740 -3.772 1.00 0.00 H new ATOM 86 N THR A 8 -4.354 -8.535 -2.593 1.00 0.00 N ATOM 87 CA THR A 8 -2.925 -8.759 -2.229 1.00 0.00 C ATOM 88 C THR A 8 -2.642 -8.398 -0.735 1.00 0.00 C ATOM 89 O THR A 8 -2.935 -7.291 -0.272 1.00 0.00 O ATOM 90 CB THR A 8 -1.956 -8.067 -3.238 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.603 -8.274 -2.843 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.145 -6.576 -3.476 1.00 0.00 C ATOM 0 H THR A 8 -4.852 -7.912 -1.957 1.00 0.00 H new ATOM 0 HA THR A 8 -2.723 -9.827 -2.314 1.00 0.00 H new ATOM 0 HB THR A 8 -2.208 -8.549 -4.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.004 -7.837 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.407 -6.226 -4.197 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.147 -6.394 -3.865 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.017 -6.038 -2.536 1.00 0.00 H new ATOM 100 N CYS A 9 -2.042 -9.348 0.004 1.00 0.00 N ATOM 101 CA CYS A 9 -1.620 -9.155 1.408 1.00 0.00 C ATOM 102 C CYS A 9 -0.326 -8.316 1.614 1.00 0.00 C ATOM 103 O CYS A 9 -0.405 -7.206 2.154 1.00 0.00 O ATOM 104 CB CYS A 9 -1.571 -10.548 2.081 1.00 0.00 C ATOM 105 SG CYS A 9 -3.205 -10.923 2.741 1.00 0.00 S ATOM 0 H CYS A 9 -1.834 -10.279 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.362 -8.525 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.271 -11.307 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.829 -10.557 2.879 1.00 0.00 H new ATOM 110 N GLN A 10 0.846 -8.833 1.206 1.00 0.00 N ATOM 111 CA GLN A 10 2.149 -8.130 1.378 1.00 0.00 C ATOM 112 C GLN A 10 2.442 -7.078 0.264 1.00 0.00 C ATOM 113 O GLN A 10 3.347 -7.221 -0.563 1.00 0.00 O ATOM 114 CB GLN A 10 3.271 -9.175 1.607 1.00 0.00 C ATOM 115 CG GLN A 10 3.546 -10.194 0.483 1.00 0.00 C ATOM 116 CD GLN A 10 4.682 -11.153 0.815 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.489 -12.198 1.426 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.897 -10.846 0.427 1.00 0.00 N ATOM 0 H GLN A 10 0.927 -9.742 0.750 1.00 0.00 H new ATOM 0 HA GLN A 10 2.100 -7.511 2.274 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.197 -8.634 1.803 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.030 -9.732 2.512 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.639 -10.767 0.289 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.787 -9.658 -0.435 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.066 -9.978 -0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.673 -11.475 0.634 1.00 0.00 H new ATOM 127 N ALA A 11 1.650 -5.997 0.265 1.00 0.00 N ATOM 128 CA ALA A 11 1.584 -5.059 -0.878 1.00 0.00 C ATOM 129 C ALA A 11 2.420 -3.777 -0.653 1.00 0.00 C ATOM 130 O ALA A 11 1.895 -2.684 -0.413 1.00 0.00 O ATOM 131 CB ALA A 11 0.087 -4.811 -1.096 1.00 0.00 C ATOM 0 H ALA A 11 1.042 -5.745 1.044 1.00 0.00 H new ATOM 0 HA ALA A 11 2.038 -5.473 -1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.050 -4.123 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.409 -5.755 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.345 -4.379 -0.194 1.00 0.00 H new ATOM 137 N ALA A 12 3.747 -3.920 -0.797 1.00 0.00 N ATOM 138 CA ALA A 12 4.703 -2.803 -0.609 1.00 0.00 C ATOM 139 C ALA A 12 4.598 -1.638 -1.633 1.00 0.00 C ATOM 140 O ALA A 12 4.636 -0.482 -1.220 1.00 0.00 O ATOM 141 CB ALA A 12 6.110 -3.417 -0.575 1.00 0.00 C ATOM 0 H ALA A 12 4.191 -4.804 -1.045 1.00 0.00 H new ATOM 0 HA ALA A 12 4.453 -2.307 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.848 -2.627 -0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.178 -4.125 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.304 -3.935 -1.514 1.00 0.00 H new ATOM 147 N MET A 13 4.416 -1.929 -2.929 1.00 0.00 N ATOM 148 CA MET A 13 4.175 -0.895 -3.968 1.00 0.00 C ATOM 149 C MET A 13 2.804 -0.132 -3.838 1.00 0.00 C ATOM 150 O MET A 13 2.778 1.093 -3.976 1.00 0.00 O ATOM 151 CB MET A 13 4.287 -1.528 -5.380 1.00 0.00 C ATOM 152 CG MET A 13 5.642 -2.162 -5.730 1.00 0.00 C ATOM 153 SD MET A 13 5.872 -3.772 -4.954 1.00 0.00 S ATOM 154 CE MET A 13 4.945 -4.848 -6.065 1.00 0.00 C ATOM 0 H MET A 13 4.430 -2.881 -3.294 1.00 0.00 H new ATOM 0 HA MET A 13 4.948 -0.143 -3.812 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.516 -2.292 -5.476 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.067 -0.758 -6.120 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.721 -2.269 -6.812 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.444 -1.493 -5.417 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.001 -5.876 -5.707 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.903 -4.530 -6.094 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.370 -4.789 -7.067 1.00 0.00 H new ATOM 164 N CYS A 14 1.713 -0.856 -3.527 1.00 0.00 N ATOM 165 CA CYS A 14 0.412 -0.258 -3.131 1.00 0.00 C ATOM 166 C CYS A 14 0.477 0.702 -1.906 1.00 0.00 C ATOM 167 O CYS A 14 0.082 1.863 -2.022 1.00 0.00 O ATOM 168 CB CYS A 14 -0.507 -1.468 -2.867 1.00 0.00 C ATOM 169 SG CYS A 14 -2.166 -0.985 -2.379 1.00 0.00 S ATOM 0 H CYS A 14 1.703 -1.876 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 14 0.044 0.395 -3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.561 -2.081 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.069 -2.088 -2.085 1.00 0.00 H new ATOM 174 N GLU A 15 1.014 0.227 -0.773 1.00 0.00 N ATOM 175 CA GLU A 15 1.198 1.046 0.449 1.00 0.00 C ATOM 176 C GLU A 15 2.287 2.167 0.361 1.00 0.00 C ATOM 177 O GLU A 15 2.058 3.241 0.919 1.00 0.00 O ATOM 178 CB GLU A 15 1.464 0.091 1.641 1.00 0.00 C ATOM 179 CG GLU A 15 0.229 -0.742 2.060 1.00 0.00 C ATOM 180 CD GLU A 15 0.505 -1.718 3.195 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.530 -2.385 3.301 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.534 -1.795 4.072 1.00 0.00 O ATOM 0 H GLU A 15 1.335 -0.736 -0.671 1.00 0.00 H new ATOM 0 HA GLU A 15 0.274 1.608 0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.276 -0.587 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.803 0.677 2.496 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.570 -0.064 2.362 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.134 -1.298 1.195 1.00 0.00 H new ATOM 190 N ALA A 16 3.413 1.971 -0.346 1.00 0.00 N ATOM 191 CA ALA A 16 4.382 3.064 -0.633 1.00 0.00 C ATOM 192 C ALA A 16 3.843 4.229 -1.518 1.00 0.00 C ATOM 193 O ALA A 16 4.052 5.388 -1.156 1.00 0.00 O ATOM 194 CB ALA A 16 5.646 2.439 -1.238 1.00 0.00 C ATOM 0 H ALA A 16 3.683 1.067 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 16 4.596 3.552 0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.371 3.223 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.078 1.733 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.388 1.916 -2.159 1.00 0.00 H new ATOM 200 N GLY A 17 3.106 3.938 -2.609 1.00 0.00 N ATOM 201 CA GLY A 17 2.281 4.962 -3.301 1.00 0.00 C ATOM 202 C GLY A 17 1.189 5.667 -2.468 1.00 0.00 C ATOM 203 O GLY A 17 1.075 6.893 -2.535 1.00 0.00 O ATOM 0 H GLY A 17 3.062 3.011 -3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.951 5.726 -3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.800 4.487 -4.156 1.00 0.00 H new ATOM 207 N CYS A 18 0.427 4.915 -1.661 1.00 0.00 N ATOM 208 CA CYS A 18 -0.516 5.491 -0.679 1.00 0.00 C ATOM 209 C CYS A 18 0.081 6.370 0.464 1.00 0.00 C ATOM 210 O CYS A 18 -0.544 7.367 0.828 1.00 0.00 O ATOM 211 CB CYS A 18 -1.376 4.340 -0.124 1.00 0.00 C ATOM 212 SG CYS A 18 -3.093 4.751 -0.434 1.00 0.00 S ATOM 0 H CYS A 18 0.443 3.895 -1.667 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.107 6.225 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.114 3.399 -0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.200 4.210 0.944 1.00 0.00 H new ATOM 217 N LYS A 19 1.263 6.032 0.998 1.00 0.00 N ATOM 218 CA LYS A 19 2.050 6.929 1.891 1.00 0.00 C ATOM 219 C LYS A 19 2.770 8.113 1.179 1.00 0.00 C ATOM 220 O LYS A 19 2.846 9.187 1.779 1.00 0.00 O ATOM 221 CB LYS A 19 2.988 5.975 2.665 1.00 0.00 C ATOM 222 CG LYS A 19 3.894 6.583 3.747 1.00 0.00 C ATOM 223 CD LYS A 19 5.281 6.964 3.203 1.00 0.00 C ATOM 224 CE LYS A 19 6.192 7.529 4.297 1.00 0.00 C ATOM 225 NZ LYS A 19 7.509 7.864 3.722 1.00 0.00 N ATOM 0 H LYS A 19 1.711 5.131 0.830 1.00 0.00 H new ATOM 0 HA LYS A 19 1.396 7.484 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.372 5.209 3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.626 5.470 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.414 7.469 4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.010 5.870 4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.750 6.086 2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.169 7.702 2.408 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.740 8.418 4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.309 6.800 5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.126 8.247 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.941 7.007 3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.390 8.574 2.972 1.00 0.00 H new ATOM 238 N GLY A 20 3.251 7.964 -0.072 1.00 0.00 N ATOM 239 CA GLY A 20 3.618 9.122 -0.933 1.00 0.00 C ATOM 240 C GLY A 20 2.524 10.181 -1.204 1.00 0.00 C ATOM 241 O GLY A 20 2.790 11.377 -1.080 1.00 0.00 O ATOM 0 H GLY A 20 3.397 7.056 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.469 9.626 -0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.957 8.734 -1.894 1.00 0.00 H new ATOM 245 N LEU A 21 1.296 9.743 -1.510 1.00 0.00 N ATOM 246 CA LEU A 21 0.076 10.581 -1.358 1.00 0.00 C ATOM 247 C LEU A 21 -0.246 11.044 0.120 1.00 0.00 C ATOM 248 O LEU A 21 -0.639 12.195 0.316 1.00 0.00 O ATOM 249 CB LEU A 21 -1.126 9.771 -1.918 1.00 0.00 C ATOM 250 CG LEU A 21 -1.145 9.522 -3.443 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.242 8.493 -3.769 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.398 10.803 -4.244 1.00 0.00 C ATOM 0 H LEU A 21 1.109 8.806 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 21 0.259 11.504 -1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.149 8.804 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.044 10.293 -1.647 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.162 9.149 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.263 8.311 -4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.032 7.559 -3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.210 8.879 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.401 10.571 -5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.363 11.224 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.610 11.526 -4.032 1.00 0.00 H new ATOM 264 N GLY A 22 -0.097 10.151 1.107 1.00 0.00 N ATOM 265 CA GLY A 22 -0.201 10.478 2.545 1.00 0.00 C ATOM 266 C GLY A 22 -1.540 10.207 3.250 1.00 0.00 C ATOM 267 O GLY A 22 -1.889 10.975 4.147 1.00 0.00 O ATOM 0 H GLY A 22 0.102 9.166 0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.573 9.920 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.032 11.536 2.665 1.00 0.00 H new ATOM 271 N LYS A 23 -2.288 9.158 2.854 1.00 0.00 N ATOM 272 CA LYS A 23 -3.734 9.062 3.182 1.00 0.00 C ATOM 273 C LYS A 23 -4.074 7.852 4.111 1.00 0.00 C ATOM 274 O LYS A 23 -4.439 8.075 5.268 1.00 0.00 O ATOM 275 CB LYS A 23 -4.618 9.077 1.910 1.00 0.00 C ATOM 276 CG LYS A 23 -4.381 10.137 0.820 1.00 0.00 C ATOM 277 CD LYS A 23 -4.241 11.574 1.327 1.00 0.00 C ATOM 278 CE LYS A 23 -4.506 12.666 0.283 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.436 12.750 -0.732 1.00 0.00 N ATOM 0 H LYS A 23 -1.926 8.372 2.314 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.971 9.958 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.522 8.099 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.654 9.174 2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.478 9.873 0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.209 10.098 0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.929 11.716 2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.233 11.707 1.720 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.457 12.468 -0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.602 13.629 0.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.427 13.703 -1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.517 12.559 -0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.610 12.048 -1.479 1.00 0.00 H new ATOM 292 N SER A 24 -4.020 6.594 3.628 1.00 0.00 N ATOM 293 CA SER A 24 -4.302 5.392 4.462 1.00 0.00 C ATOM 294 C SER A 24 -3.837 4.098 3.719 1.00 0.00 C ATOM 295 O SER A 24 -4.123 3.890 2.534 1.00 0.00 O ATOM 296 CB SER A 24 -5.793 5.246 4.859 1.00 0.00 C ATOM 297 OG SER A 24 -6.203 6.296 5.733 1.00 0.00 O ATOM 0 H SER A 24 -3.783 6.376 2.660 1.00 0.00 H new ATOM 0 HA SER A 24 -3.739 5.529 5.385 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.413 5.254 3.962 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.949 4.283 5.346 1.00 0.00 H new ATOM 0 HG SER A 24 -5.441 6.884 5.917 1.00 0.00 H new ATOM 303 N MET A 25 -3.125 3.245 4.461 1.00 0.00 N ATOM 304 CA MET A 25 -2.420 2.064 3.910 1.00 0.00 C ATOM 305 C MET A 25 -3.030 0.773 4.547 1.00 0.00 C ATOM 306 O MET A 25 -2.728 0.424 5.694 1.00 0.00 O ATOM 307 CB MET A 25 -0.931 2.174 4.332 1.00 0.00 C ATOM 308 CG MET A 25 -0.114 3.330 3.752 1.00 0.00 C ATOM 309 SD MET A 25 1.192 3.763 4.928 1.00 0.00 S ATOM 310 CE MET A 25 2.472 2.556 4.548 1.00 0.00 C ATOM 0 H MET A 25 -3.015 3.348 5.470 1.00 0.00 H new ATOM 0 HA MET A 25 -2.517 2.020 2.825 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.895 2.249 5.419 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.435 1.242 4.060 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.320 3.043 2.794 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.756 4.191 3.566 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.329 2.716 5.203 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.081 1.550 4.701 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.783 2.670 3.509 1.00 0.00 H new ATOM 320 N GLU A 26 -3.912 0.095 3.809 1.00 0.00 N ATOM 321 CA GLU A 26 -4.735 -1.008 4.383 1.00 0.00 C ATOM 322 C GLU A 26 -4.607 -2.308 3.536 1.00 0.00 C ATOM 323 O GLU A 26 -5.541 -2.704 2.829 1.00 0.00 O ATOM 324 CB GLU A 26 -6.201 -0.512 4.517 1.00 0.00 C ATOM 325 CG GLU A 26 -6.426 0.508 5.651 1.00 0.00 C ATOM 326 CD GLU A 26 -7.856 1.024 5.696 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.774 0.446 6.268 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.004 2.205 5.034 1.00 0.00 O ATOM 0 H GLU A 26 -4.084 0.277 2.820 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.370 -1.272 5.376 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.507 -0.061 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.849 -1.372 4.684 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.180 0.044 6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.744 1.348 5.520 1.00 0.00 H new ATOM 336 N SER A 27 -3.451 -2.995 3.649 1.00 0.00 N ATOM 337 CA SER A 27 -3.244 -4.321 3.010 1.00 0.00 C ATOM 338 C SER A 27 -3.442 -5.541 3.943 1.00 0.00 C ATOM 339 O SER A 27 -3.271 -5.477 5.162 1.00 0.00 O ATOM 340 CB SER A 27 -1.923 -4.369 2.206 1.00 0.00 C ATOM 341 OG SER A 27 -0.781 -4.728 2.984 1.00 0.00 O ATOM 0 H SER A 27 -2.645 -2.658 4.175 1.00 0.00 H new ATOM 0 HA SER A 27 -4.061 -4.423 2.296 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.032 -5.083 1.390 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.749 -3.392 1.754 1.00 0.00 H new ATOM 0 HG SER A 27 -0.521 -5.650 2.777 1.00 0.00 H new ATOM 347 N CYS A 28 -3.848 -6.659 3.315 1.00 0.00 N ATOM 348 CA CYS A 28 -4.269 -7.909 4.002 1.00 0.00 C ATOM 349 C CYS A 28 -5.557 -7.881 4.882 1.00 0.00 C ATOM 350 O CYS A 28 -5.835 -8.847 5.596 1.00 0.00 O ATOM 351 CB CYS A 28 -3.062 -8.560 4.692 1.00 0.00 C ATOM 352 SG CYS A 28 -3.202 -10.353 4.661 1.00 0.00 S ATOM 0 H CYS A 28 -3.896 -6.728 2.298 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.627 -8.546 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.143 -8.253 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.996 -8.213 5.723 1.00 0.00 H new ATOM 357 N GLN A 29 -6.381 -6.830 4.759 1.00 0.00 N ATOM 358 CA GLN A 29 -7.638 -6.675 5.546 1.00 0.00 C ATOM 359 C GLN A 29 -8.758 -7.709 5.212 1.00 0.00 C ATOM 360 O GLN A 29 -9.450 -8.165 6.125 1.00 0.00 O ATOM 361 CB GLN A 29 -8.065 -5.193 5.408 1.00 0.00 C ATOM 362 CG GLN A 29 -8.983 -4.654 6.525 1.00 0.00 C ATOM 363 CD GLN A 29 -10.482 -4.634 6.276 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.088 -3.587 6.083 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.165 -5.752 6.325 1.00 0.00 N ATOM 0 H GLN A 29 -6.205 -6.058 4.115 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.449 -6.915 6.592 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.166 -4.577 5.373 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.575 -5.068 4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.802 -5.249 7.420 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.669 -3.635 6.751 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.684 -6.637 6.484 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.178 -5.737 6.204 1.00 0.00 H new ATOM 374 N GLY A 30 -8.896 -8.098 3.937 1.00 0.00 N ATOM 375 CA GLY A 30 -9.509 -9.399 3.576 1.00 0.00 C ATOM 376 C GLY A 30 -8.914 -9.983 2.284 1.00 0.00 C ATOM 377 O GLY A 30 -9.631 -10.116 1.293 1.00 0.00 O ATOM 0 H GLY A 30 -8.596 -7.540 3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.364 -10.106 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.584 -9.270 3.453 1.00 0.00 H new ATOM 381 N ASP A 31 -7.594 -10.274 2.286 1.00 0.00 N ATOM 382 CA ASP A 31 -6.796 -10.528 1.041 1.00 0.00 C ATOM 383 C ASP A 31 -6.975 -9.411 -0.050 1.00 0.00 C ATOM 384 O ASP A 31 -7.622 -9.612 -1.080 1.00 0.00 O ATOM 385 CB ASP A 31 -7.021 -11.952 0.483 1.00 0.00 C ATOM 386 CG ASP A 31 -6.512 -13.073 1.374 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.236 -13.797 2.047 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.155 -13.185 1.339 1.00 0.00 O ATOM 0 H ASP A 31 -7.043 -10.342 3.142 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.749 -10.474 1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.088 -12.097 0.315 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.532 -12.028 -0.488 1.00 0.00 H new ATOM 394 N THR A 32 -6.520 -8.190 0.258 1.00 0.00 N ATOM 395 CA THR A 32 -6.959 -6.949 -0.446 1.00 0.00 C ATOM 396 C THR A 32 -6.039 -5.789 0.037 1.00 0.00 C ATOM 397 O THR A 32 -5.887 -5.582 1.245 1.00 0.00 O ATOM 398 CB THR A 32 -8.464 -6.631 -0.165 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.303 -7.653 -0.696 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.981 -5.350 -0.805 1.00 0.00 C ATOM 0 H THR A 32 -5.839 -8.020 0.998 1.00 0.00 H new ATOM 0 HA THR A 32 -6.872 -7.080 -1.525 1.00 0.00 H new ATOM 0 HB THR A 32 -8.502 -6.543 0.921 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.759 -8.295 -1.199 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.033 -5.216 -0.553 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.408 -4.501 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.873 -5.415 -1.888 1.00 0.00 H new ATOM 408 N CYS A 33 -5.488 -5.014 -0.912 1.00 0.00 N ATOM 409 CA CYS A 33 -4.852 -3.715 -0.596 1.00 0.00 C ATOM 410 C CYS A 33 -5.817 -2.555 -0.920 1.00 0.00 C ATOM 411 O CYS A 33 -5.981 -2.161 -2.077 1.00 0.00 O ATOM 412 CB CYS A 33 -3.494 -3.600 -1.297 1.00 0.00 C ATOM 413 SG CYS A 33 -2.689 -2.070 -0.776 1.00 0.00 S ATOM 0 H CYS A 33 -5.468 -5.259 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.647 -3.653 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.869 -4.458 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.627 -3.605 -2.379 1.00 0.00 H new ATOM 418 N LYS A 34 -6.444 -2.021 0.131 1.00 0.00 N ATOM 419 CA LYS A 34 -7.215 -0.761 0.059 1.00 0.00 C ATOM 420 C LYS A 34 -6.261 0.457 0.216 1.00 0.00 C ATOM 421 O LYS A 34 -5.880 0.845 1.326 1.00 0.00 O ATOM 422 CB LYS A 34 -8.309 -0.778 1.162 1.00 0.00 C ATOM 423 CG LYS A 34 -9.575 -1.536 0.727 1.00 0.00 C ATOM 424 CD LYS A 34 -10.624 -1.686 1.834 1.00 0.00 C ATOM 425 CE LYS A 34 -10.288 -2.688 2.948 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.344 -4.095 2.497 1.00 0.00 N ATOM 0 H LYS A 34 -6.436 -2.444 1.059 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.702 -0.671 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.905 -1.240 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.575 0.247 1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.025 -1.015 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.289 -2.527 0.375 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.786 -0.709 2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.567 -1.985 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.290 -2.475 3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.984 -2.550 3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -10.396 -4.723 3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.185 -4.236 1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.490 -4.317 1.947 1.00 0.00 H new ATOM 439 N CYS A 35 -5.894 1.059 -0.920 1.00 0.00 N ATOM 440 CA CYS A 35 -5.207 2.364 -0.929 1.00 0.00 C ATOM 441 C CYS A 35 -6.239 3.518 -1.009 1.00 0.00 C ATOM 442 O CYS A 35 -6.978 3.639 -1.993 1.00 0.00 O ATOM 443 CB CYS A 35 -4.234 2.404 -2.123 1.00 0.00 C ATOM 444 SG CYS A 35 -3.542 4.068 -2.263 1.00 0.00 S ATOM 0 H CYS A 35 -6.059 0.667 -1.847 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.644 2.493 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.436 1.675 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.754 2.134 -3.042 1.00 0.00 H new ATOM 449 N LYS A 36 -6.247 4.401 -0.002 1.00 0.00 N ATOM 450 CA LYS A 36 -7.004 5.676 -0.079 1.00 0.00 C ATOM 451 C LYS A 36 -6.288 6.705 -1.001 1.00 0.00 C ATOM 452 O LYS A 36 -5.173 7.150 -0.722 1.00 0.00 O ATOM 453 CB LYS A 36 -7.219 6.134 1.371 1.00 0.00 C ATOM 454 CG LYS A 36 -8.012 7.431 1.576 1.00 0.00 C ATOM 455 CD LYS A 36 -9.497 7.336 1.203 1.00 0.00 C ATOM 456 CE LYS A 36 -10.263 8.658 1.383 1.00 0.00 C ATOM 457 NZ LYS A 36 -10.478 9.001 2.806 1.00 0.00 N ATOM 0 H LYS A 36 -5.744 4.265 0.875 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.978 5.558 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.730 5.335 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.241 6.256 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.932 7.729 2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.551 8.221 0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.582 7.015 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.968 6.567 1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.710 9.463 0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.228 8.586 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.998 9.899 2.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.029 8.248 3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.559 9.097 3.283 1.00 0.00 H new ATOM 470 N ALA A 37 -6.939 7.038 -2.121 1.00 0.00 N ATOM 471 CA ALA A 37 -6.389 7.964 -3.128 1.00 0.00 C ATOM 472 C ALA A 37 -7.555 8.760 -3.723 1.00 0.00 C ATOM 473 O ALA A 37 -7.879 9.879 -3.327 1.00 0.00 O ATOM 474 CB ALA A 37 -5.661 7.142 -4.196 1.00 0.00 C ATOM 0 H ALA A 37 -7.862 6.675 -2.359 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.675 8.663 -2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.247 7.811 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.854 6.575 -3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.363 6.454 -4.667 1.00 0.00 H new