USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 174:sc= -1.44! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -30:sc= 0.58 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0378 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 33:sc= 0.0698 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.591 9.169 8.380 1.00 0.00 N ATOM 47 CA CYS A 4 7.808 8.015 7.877 1.00 0.00 C ATOM 48 C CYS A 4 6.972 7.362 9.035 1.00 0.00 C ATOM 49 O CYS A 4 7.138 7.699 10.214 1.00 0.00 O ATOM 50 CB CYS A 4 8.758 7.008 7.241 1.00 0.00 C ATOM 51 SG CYS A 4 9.997 6.164 8.237 1.00 0.00 S ATOM 0 HA CYS A 4 7.099 8.356 7.123 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.144 6.239 6.772 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.287 7.526 6.441 1.00 0.00 H new ATOM 56 N ILE A 5 6.062 6.406 8.679 1.00 0.00 N ATOM 57 CA ILE A 5 5.299 5.629 9.738 1.00 0.00 C ATOM 58 C ILE A 5 5.962 4.242 9.740 1.00 0.00 C ATOM 59 O ILE A 5 5.660 3.386 8.910 1.00 0.00 O ATOM 60 CB ILE A 5 3.745 5.446 9.479 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.067 6.731 8.987 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.025 4.948 10.774 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.203 7.924 9.899 1.00 0.00 C ATOM 0 H ILE A 5 5.837 6.154 7.717 1.00 0.00 H new ATOM 0 HA ILE A 5 5.349 6.182 10.676 1.00 0.00 H new ATOM 0 HB ILE A 5 3.654 4.700 8.690 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.482 6.990 8.013 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.006 6.528 8.838 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.960 4.829 10.575 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.447 3.990 11.079 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.166 5.677 11.572 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.689 8.779 9.459 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.760 7.694 10.868 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.258 8.163 10.030 1.00 0.00 H new ATOM 75 N ALA A 6 6.878 3.971 10.669 1.00 0.00 N ATOM 76 CA ALA A 6 7.625 2.674 10.625 1.00 0.00 C ATOM 77 C ALA A 6 6.803 1.428 11.135 1.00 0.00 C ATOM 78 O ALA A 6 7.371 0.346 11.312 1.00 0.00 O ATOM 79 CB ALA A 6 8.887 2.883 11.486 1.00 0.00 C ATOM 0 H ALA A 6 7.128 4.591 11.439 1.00 0.00 H new ATOM 0 HA ALA A 6 7.855 2.433 9.587 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.478 1.967 11.494 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.482 3.695 11.068 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.594 3.135 12.505 1.00 0.00 H new ATOM 85 N GLU A 7 5.482 1.594 11.355 1.00 0.00 N ATOM 86 CA GLU A 7 4.608 0.598 12.026 1.00 0.00 C ATOM 87 C GLU A 7 3.245 0.399 11.371 1.00 0.00 C ATOM 88 O GLU A 7 2.609 1.355 10.951 1.00 0.00 O ATOM 89 CB GLU A 7 4.414 1.066 13.511 1.00 0.00 C ATOM 90 CG GLU A 7 5.468 0.601 14.543 1.00 0.00 C ATOM 91 CD GLU A 7 6.803 1.356 14.538 1.00 0.00 C ATOM 92 OE1 GLU A 7 7.883 0.817 14.298 1.00 0.00 O ATOM 93 OE2 GLU A 7 6.653 2.686 14.838 1.00 0.00 O ATOM 0 H GLU A 7 4.981 2.435 11.069 1.00 0.00 H new ATOM 0 HA GLU A 7 5.103 -0.370 11.951 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.389 2.156 13.521 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.436 0.722 13.848 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.032 0.684 15.539 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.672 -0.456 14.371 1.00 0.00 H new ATOM 101 N ASP A 8 2.813 -0.888 11.400 1.00 0.00 N ATOM 102 CA ASP A 8 1.434 -1.317 11.073 1.00 0.00 C ATOM 103 C ASP A 8 0.587 -0.910 12.306 1.00 0.00 C ATOM 104 O ASP A 8 0.920 -1.122 13.480 1.00 0.00 O ATOM 105 CB ASP A 8 1.278 -2.837 10.874 1.00 0.00 C ATOM 106 CG ASP A 8 2.073 -3.399 9.683 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.046 -2.912 8.552 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.803 -4.507 10.028 1.00 0.00 O ATOM 0 H ASP A 8 3.423 -1.665 11.655 1.00 0.00 H new ATOM 0 HA ASP A 8 1.133 -0.856 10.132 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.597 -3.346 11.783 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.222 -3.068 10.734 1.00 0.00 H new ATOM 114 N TYR A 9 -0.519 -0.284 11.947 1.00 0.00 N ATOM 115 CA TYR A 9 -1.453 0.459 12.862 1.00 0.00 C ATOM 116 C TYR A 9 -0.706 1.607 13.667 1.00 0.00 C ATOM 117 O TYR A 9 -1.098 1.946 14.788 1.00 0.00 O ATOM 118 CB TYR A 9 -2.165 -0.586 13.797 1.00 0.00 C ATOM 119 CG TYR A 9 -2.917 -1.713 13.037 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.057 -1.419 12.279 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.335 -2.983 12.931 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.584 -2.369 11.405 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.863 -3.930 12.057 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.984 -3.621 11.292 1.00 0.00 C ATOM 125 OH TYR A 9 -4.480 -4.540 10.403 1.00 0.00 O ATOM 0 H TYR A 9 -0.830 -0.261 10.976 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.212 0.977 12.276 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.419 -1.039 14.451 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.873 -0.060 14.438 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.530 -0.453 12.372 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.471 -3.229 13.531 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.458 -2.134 10.815 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.403 -4.903 11.973 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.946 -5.360 10.449 1.00 0.00 H new ATOM 135 N GLY A 10 0.316 2.253 13.044 1.00 0.00 N ATOM 136 CA GLY A 10 0.959 3.490 13.536 1.00 0.00 C ATOM 137 C GLY A 10 0.210 4.708 13.014 1.00 0.00 C ATOM 138 O GLY A 10 -0.387 4.717 11.936 1.00 0.00 O ATOM 0 H GLY A 10 0.720 1.918 12.169 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.967 3.497 14.626 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.998 3.524 13.209 1.00 0.00 H new ATOM 142 N LYS A 11 0.269 5.745 13.832 1.00 0.00 N ATOM 143 CA LYS A 11 -0.574 6.962 13.632 1.00 0.00 C ATOM 144 C LYS A 11 0.007 7.785 12.448 1.00 0.00 C ATOM 145 O LYS A 11 1.179 8.165 12.389 1.00 0.00 O ATOM 146 CB LYS A 11 -0.641 7.854 14.907 1.00 0.00 C ATOM 147 CG LYS A 11 0.488 7.890 15.973 1.00 0.00 C ATOM 148 CD LYS A 11 1.849 8.489 15.551 1.00 0.00 C ATOM 149 CE LYS A 11 1.861 9.980 15.149 1.00 0.00 C ATOM 150 NZ LYS A 11 1.584 10.891 16.277 1.00 0.00 N ATOM 0 H LYS A 11 0.883 5.791 14.645 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.591 6.635 13.415 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.773 8.879 14.561 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.554 7.575 15.433 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.123 8.455 16.830 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.661 6.869 16.314 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.549 8.354 16.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.230 7.908 14.711 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.833 10.226 14.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.119 10.144 14.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.606 11.875 15.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.645 10.681 16.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.306 10.760 17.014 1.00 0.00 H new ATOM 163 N CYS A 12 -0.901 7.988 11.493 1.00 0.00 N ATOM 164 CA CYS A 12 -0.589 8.523 10.148 1.00 0.00 C ATOM 165 C CYS A 12 -1.720 9.479 9.674 1.00 0.00 C ATOM 166 O CYS A 12 -2.573 9.951 10.436 1.00 0.00 O ATOM 167 CB CYS A 12 -0.395 7.293 9.230 1.00 0.00 C ATOM 168 SG CYS A 12 -1.911 6.510 8.706 1.00 0.00 S ATOM 0 H CYS A 12 -1.892 7.785 11.625 1.00 0.00 H new ATOM 0 HA CYS A 12 0.318 9.127 10.137 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.164 7.600 8.346 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.216 6.558 9.754 1.00 0.00 H new ATOM 173 N THR A 13 -1.666 9.776 8.371 1.00 0.00 N ATOM 174 CA THR A 13 -2.716 10.543 7.645 1.00 0.00 C ATOM 175 C THR A 13 -2.915 9.894 6.238 1.00 0.00 C ATOM 176 O THR A 13 -1.975 9.445 5.570 1.00 0.00 O ATOM 177 CB THR A 13 -2.315 12.058 7.472 1.00 0.00 C ATOM 178 OG1 THR A 13 -0.910 12.275 7.624 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.948 12.986 8.501 1.00 0.00 C ATOM 0 H THR A 13 -0.889 9.493 7.774 1.00 0.00 H new ATOM 0 HA THR A 13 -3.638 10.509 8.225 1.00 0.00 H new ATOM 0 HB THR A 13 -2.668 12.284 6.466 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.698 13.208 7.413 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.624 14.010 8.316 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.034 12.929 8.423 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.640 12.684 9.502 1.00 0.00 H new ATOM 187 N TRP A 14 -4.187 9.917 5.796 1.00 0.00 N ATOM 188 CA TRP A 14 -4.580 9.573 4.396 1.00 0.00 C ATOM 189 C TRP A 14 -4.527 10.928 3.632 1.00 0.00 C ATOM 190 O TRP A 14 -5.343 11.831 3.852 1.00 0.00 O ATOM 191 CB TRP A 14 -5.981 8.911 4.366 1.00 0.00 C ATOM 192 CG TRP A 14 -6.316 8.249 3.025 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.884 6.969 2.622 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.039 8.752 1.959 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.325 6.652 1.325 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.037 7.775 0.930 1.00 0.00 C ATOM 197 CE3 TRP A 14 -7.692 9.996 1.766 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.689 8.037 -0.299 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -8.329 10.231 0.547 1.00 0.00 C ATOM 200 CH2 TRP A 14 -8.328 9.267 -0.470 1.00 0.00 C ATOM 0 H TRP A 14 -4.976 10.172 6.389 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.920 8.840 3.932 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.037 8.162 5.156 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.735 9.666 4.588 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.286 6.311 3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.160 5.795 0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.696 10.744 2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.692 7.300 -1.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.832 11.173 0.384 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.830 9.479 -1.402 1.00 0.00 H new ATOM 211 N GLY A 15 -3.493 11.061 2.785 1.00 0.00 N ATOM 212 CA GLY A 15 -3.089 12.369 2.197 1.00 0.00 C ATOM 213 C GLY A 15 -2.186 12.972 3.308 1.00 0.00 C ATOM 214 O GLY A 15 -2.608 13.859 4.056 1.00 0.00 O ATOM 0 H GLY A 15 -2.912 10.278 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.549 12.243 1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.951 13.002 1.986 1.00 0.00 H new ATOM 218 N GLY A 16 -0.978 12.398 3.431 1.00 0.00 N ATOM 219 CA GLY A 16 -0.111 12.607 4.598 1.00 0.00 C ATOM 220 C GLY A 16 1.184 11.792 4.512 1.00 0.00 C ATOM 221 O GLY A 16 1.779 11.589 3.447 1.00 0.00 O ATOM 0 H GLY A 16 -0.578 11.779 2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.133 13.666 4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.652 12.332 5.504 1.00 0.00 H new ATOM 225 N THR A 17 1.564 11.297 5.696 1.00 0.00 N ATOM 226 CA THR A 17 2.631 10.264 5.828 1.00 0.00 C ATOM 227 C THR A 17 1.904 8.887 5.743 1.00 0.00 C ATOM 228 O THR A 17 0.851 8.658 6.352 1.00 0.00 O ATOM 229 CB THR A 17 3.417 10.283 7.193 1.00 0.00 C ATOM 230 OG1 THR A 17 3.563 11.616 7.674 1.00 0.00 O ATOM 231 CG2 THR A 17 4.833 9.700 7.030 1.00 0.00 C ATOM 0 H THR A 17 1.156 11.587 6.585 1.00 0.00 H new ATOM 0 HA THR A 17 3.367 10.456 5.048 1.00 0.00 H new ATOM 0 HB THR A 17 2.839 9.681 7.894 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.052 11.606 8.523 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.350 9.727 7.989 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.764 8.669 6.684 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.388 10.291 6.302 1.00 0.00 H new ATOM 239 N LYS A 18 2.535 7.983 4.995 1.00 0.00 N ATOM 240 CA LYS A 18 2.167 6.543 4.986 1.00 0.00 C ATOM 241 C LYS A 18 3.437 5.802 5.478 1.00 0.00 C ATOM 242 O LYS A 18 4.500 6.353 5.828 1.00 0.00 O ATOM 243 CB LYS A 18 1.676 6.062 3.590 1.00 0.00 C ATOM 244 CG LYS A 18 0.594 6.932 2.902 1.00 0.00 C ATOM 245 CD LYS A 18 -0.072 6.270 1.678 1.00 0.00 C ATOM 246 CE LYS A 18 -1.305 7.022 1.133 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.981 8.325 0.521 1.00 0.00 N ATOM 0 H LYS A 18 3.313 8.213 4.377 1.00 0.00 H new ATOM 0 HA LYS A 18 1.316 6.337 5.636 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.539 6.002 2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.284 5.050 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.177 7.176 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.046 7.873 2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.667 6.184 0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.370 5.257 1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.803 6.396 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.013 7.179 1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.854 8.774 0.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.532 8.939 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.329 8.182 -0.276 1.00 0.00 H new ATOM 260 N CYS A 19 3.273 4.485 5.574 1.00 0.00 N ATOM 261 CA CYS A 19 4.296 3.654 6.256 1.00 0.00 C ATOM 262 C CYS A 19 5.587 3.535 5.394 1.00 0.00 C ATOM 263 O CYS A 19 5.649 3.517 4.161 1.00 0.00 O ATOM 264 CB CYS A 19 3.713 2.269 6.639 1.00 0.00 C ATOM 265 SG CYS A 19 3.016 2.432 8.278 1.00 0.00 S ATOM 0 H CYS A 19 2.473 3.971 5.205 1.00 0.00 H new ATOM 0 HA CYS A 19 4.582 4.150 7.184 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.950 1.960 5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.491 1.506 6.625 1.00 0.00 H new ATOM 270 N CYS A 20 6.616 3.573 6.256 1.00 0.00 N ATOM 271 CA CYS A 20 8.039 3.809 5.963 1.00 0.00 C ATOM 272 C CYS A 20 8.651 2.957 4.812 1.00 0.00 C ATOM 273 O CYS A 20 9.213 3.541 3.882 1.00 0.00 O ATOM 274 CB CYS A 20 8.822 3.529 7.268 1.00 0.00 C ATOM 275 SG CYS A 20 10.375 4.446 7.249 1.00 0.00 S ATOM 0 H CYS A 20 6.462 3.428 7.254 1.00 0.00 H new ATOM 0 HA CYS A 20 8.118 4.838 5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.225 3.822 8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.019 2.461 7.364 1.00 0.00 H new ATOM 280 N ARG A 21 8.564 1.615 4.889 1.00 0.00 N ATOM 281 CA ARG A 21 9.149 0.687 3.866 1.00 0.00 C ATOM 282 C ARG A 21 8.153 0.281 2.728 1.00 0.00 C ATOM 283 O ARG A 21 8.167 -0.832 2.192 1.00 0.00 O ATOM 284 CB ARG A 21 9.679 -0.531 4.690 1.00 0.00 C ATOM 285 CG ARG A 21 10.677 -1.480 3.984 1.00 0.00 C ATOM 286 CD ARG A 21 12.023 -0.831 3.603 1.00 0.00 C ATOM 287 NE ARG A 21 12.940 -1.838 2.981 1.00 0.00 N ATOM 288 CZ ARG A 21 14.100 -1.704 2.470 1.00 0.00 C ATOM 289 NH1 ARG A 21 14.735 -0.537 2.404 1.00 0.00 N ATOM 290 NH2 ARG A 21 14.700 -2.774 1.980 1.00 0.00 N ATOM 0 H ARG A 21 8.091 1.132 5.653 1.00 0.00 H new ATOM 0 HA ARG A 21 9.947 1.175 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.157 -0.147 5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.821 -1.121 5.011 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.871 -2.331 4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.209 -1.871 3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.852 -0.009 2.907 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.491 -0.405 4.491 1.00 0.00 H new ATOM 0 HE ARG A 21 12.575 -2.790 2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.294 0.305 2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.663 -0.484 1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.235 -3.681 2.016 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.629 -2.693 1.566 1.00 0.00 H new ATOM 303 N GLY A 22 7.325 1.250 2.345 1.00 0.00 N ATOM 304 CA GLY A 22 6.367 1.142 1.222 1.00 0.00 C ATOM 305 C GLY A 22 5.099 0.339 1.529 1.00 0.00 C ATOM 306 O GLY A 22 4.837 -0.708 0.931 1.00 0.00 O ATOM 0 H GLY A 22 7.292 2.157 2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.077 2.146 0.913 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.874 0.682 0.374 1.00 0.00 H new ATOM 310 N ARG A 23 4.345 0.884 2.479 1.00 0.00 N ATOM 311 CA ARG A 23 3.131 0.241 3.036 1.00 0.00 C ATOM 312 C ARG A 23 1.976 1.299 3.082 1.00 0.00 C ATOM 313 O ARG A 23 2.220 2.433 3.519 1.00 0.00 O ATOM 314 CB ARG A 23 3.436 -0.292 4.463 1.00 0.00 C ATOM 315 CG ARG A 23 4.079 -1.676 4.622 1.00 0.00 C ATOM 316 CD ARG A 23 3.215 -2.836 4.091 1.00 0.00 C ATOM 317 NE ARG A 23 3.721 -4.153 4.589 1.00 0.00 N ATOM 318 CZ ARG A 23 3.302 -5.339 4.379 1.00 0.00 C ATOM 319 NH1 ARG A 23 2.259 -5.615 3.601 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.932 -6.341 4.963 1.00 0.00 N ATOM 0 H ARG A 23 4.550 1.792 2.896 1.00 0.00 H new ATOM 0 HA ARG A 23 2.826 -0.597 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.089 0.431 4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.498 -0.300 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.036 -1.682 4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.290 -1.848 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.181 -2.697 4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.220 -2.829 3.001 1.00 0.00 H new ATOM 0 HE ARG A 23 4.537 -4.092 5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.753 -4.859 3.139 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.965 -6.582 3.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.734 -6.157 5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.617 -7.299 4.811 1.00 0.00 H new ATOM 333 N PRO A 24 0.706 0.989 2.682 1.00 0.00 N ATOM 334 CA PRO A 24 -0.398 1.982 2.658 1.00 0.00 C ATOM 335 C PRO A 24 -0.983 2.308 4.064 1.00 0.00 C ATOM 336 O PRO A 24 -0.864 1.522 5.011 1.00 0.00 O ATOM 337 CB PRO A 24 -1.431 1.318 1.731 1.00 0.00 C ATOM 338 CG PRO A 24 -1.204 -0.187 1.897 1.00 0.00 C ATOM 339 CD PRO A 24 0.301 -0.321 2.127 1.00 0.00 C ATOM 0 HA PRO A 24 -0.065 2.960 2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.447 1.597 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.288 1.627 0.695 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.772 -0.584 2.739 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.521 -0.737 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.527 -1.133 2.819 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.827 -0.539 1.198 1.00 0.00 H new ATOM 347 N CYS A 25 -1.654 3.469 4.149 1.00 0.00 N ATOM 348 CA CYS A 25 -2.462 3.843 5.338 1.00 0.00 C ATOM 349 C CYS A 25 -3.974 3.815 4.946 1.00 0.00 C ATOM 350 O CYS A 25 -4.380 4.018 3.796 1.00 0.00 O ATOM 351 CB CYS A 25 -2.029 5.243 5.867 1.00 0.00 C ATOM 352 SG CYS A 25 -1.353 5.027 7.503 1.00 0.00 S ATOM 0 H CYS A 25 -1.657 4.171 3.409 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.296 3.130 6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.288 5.689 5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.882 5.921 5.893 1.00 0.00 H new ATOM 357 N ARG A 26 -4.800 3.550 5.972 1.00 0.00 N ATOM 358 CA ARG A 26 -6.281 3.580 5.887 1.00 0.00 C ATOM 359 C ARG A 26 -6.743 4.095 7.277 1.00 0.00 C ATOM 360 O ARG A 26 -6.278 3.631 8.332 1.00 0.00 O ATOM 361 CB ARG A 26 -6.848 2.176 5.551 1.00 0.00 C ATOM 362 CG ARG A 26 -8.387 2.107 5.392 1.00 0.00 C ATOM 363 CD ARG A 26 -8.935 0.780 4.833 1.00 0.00 C ATOM 364 NE ARG A 26 -8.632 -0.394 5.691 1.00 0.00 N ATOM 365 CZ ARG A 26 -8.952 -1.665 5.385 1.00 0.00 C ATOM 366 NH1 ARG A 26 -9.608 -2.019 4.282 1.00 0.00 N ATOM 367 NH2 ARG A 26 -8.596 -2.616 6.228 1.00 0.00 N ATOM 0 H ARG A 26 -4.458 3.304 6.901 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.645 4.225 5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.387 1.827 4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.549 1.483 6.337 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.844 2.288 6.365 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.704 2.917 4.735 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.015 0.864 4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.517 0.612 3.841 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.148 -0.225 6.573 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.898 -1.308 3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.820 -3.001 4.108 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.093 -2.378 7.083 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.824 -3.589 6.025 1.00 0.00 H new ATOM 380 N CYS A 27 -7.652 5.087 7.287 1.00 0.00 N ATOM 381 CA CYS A 27 -7.955 5.807 8.543 1.00 0.00 C ATOM 382 C CYS A 27 -8.886 5.001 9.521 1.00 0.00 C ATOM 383 O CYS A 27 -9.415 3.925 9.222 1.00 0.00 O ATOM 384 CB CYS A 27 -8.652 7.139 8.192 1.00 0.00 C ATOM 385 SG CYS A 27 -7.642 8.234 7.210 1.00 0.00 S ATOM 0 H CYS A 27 -8.175 5.403 6.470 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.006 5.961 9.057 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.574 6.926 7.651 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.933 7.647 9.115 1.00 0.00 H new ATOM 390 N SER A 28 -9.076 5.612 10.710 1.00 0.00 N ATOM 391 CA SER A 28 -10.065 5.218 11.757 1.00 0.00 C ATOM 392 C SER A 28 -11.536 5.072 11.237 1.00 0.00 C ATOM 393 O SER A 28 -11.863 5.374 10.083 1.00 0.00 O ATOM 394 CB SER A 28 -9.960 6.339 12.836 1.00 0.00 C ATOM 395 OG SER A 28 -8.719 6.274 13.524 1.00 0.00 O ATOM 0 H SER A 28 -8.527 6.426 10.985 1.00 0.00 H new ATOM 0 HA SER A 28 -9.831 4.224 12.138 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.066 7.315 12.362 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.779 6.240 13.548 1.00 0.00 H new ATOM 0 HG SER A 28 -8.408 5.345 13.551 1.00 0.00 H new ATOM 401 N MET A 29 -12.428 4.595 12.129 1.00 0.00 N ATOM 402 CA MET A 29 -13.892 4.444 11.841 1.00 0.00 C ATOM 403 C MET A 29 -14.592 5.809 11.531 1.00 0.00 C ATOM 404 O MET A 29 -15.376 5.882 10.581 1.00 0.00 O ATOM 405 CB MET A 29 -14.568 3.781 13.075 1.00 0.00 C ATOM 406 CG MET A 29 -14.226 2.295 13.294 1.00 0.00 C ATOM 407 SD MET A 29 -15.143 1.646 14.710 1.00 0.00 S ATOM 408 CE MET A 29 -14.087 2.129 16.093 1.00 0.00 C ATOM 0 H MET A 29 -12.167 4.301 13.070 1.00 0.00 H new ATOM 0 HA MET A 29 -13.999 3.825 10.950 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.283 4.338 13.968 1.00 0.00 H new ATOM 0 HB3 MET A 29 -15.649 3.877 12.971 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.471 1.722 12.399 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.155 2.182 13.462 1.00 0.00 H new ATOM 0 HE1 MET A 29 -14.534 1.791 17.028 1.00 0.00 H new ATOM 0 HE2 MET A 29 -13.103 1.674 15.976 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.985 3.214 16.111 1.00 0.00 H new ATOM 418 N ILE A 30 -14.283 6.873 12.298 1.00 0.00 N ATOM 419 CA ILE A 30 -14.704 8.277 11.963 1.00 0.00 C ATOM 420 C ILE A 30 -13.847 8.880 10.785 1.00 0.00 C ATOM 421 O ILE A 30 -14.401 9.629 9.976 1.00 0.00 O ATOM 422 CB ILE A 30 -14.594 9.217 13.236 1.00 0.00 C ATOM 423 CG1 ILE A 30 -13.224 9.130 13.995 1.00 0.00 C ATOM 424 CG2 ILE A 30 -15.745 8.833 14.207 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.998 10.201 15.075 1.00 0.00 C ATOM 0 H ILE A 30 -13.742 6.802 13.160 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.744 8.229 11.639 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.667 10.246 12.884 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -13.148 8.147 14.461 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -12.418 9.200 13.264 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -15.697 9.463 15.095 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -16.704 8.979 13.710 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.642 7.788 14.498 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -12.023 10.051 15.538 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -13.035 11.191 14.619 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -13.776 10.122 15.834 1.00 0.00 H new ATOM 437 N GLY A 31 -12.541 8.566 10.681 1.00 0.00 N ATOM 438 CA GLY A 31 -11.639 9.082 9.628 1.00 0.00 C ATOM 439 C GLY A 31 -10.998 10.438 9.971 1.00 0.00 C ATOM 440 O GLY A 31 -11.241 11.439 9.292 1.00 0.00 O ATOM 0 H GLY A 31 -12.074 7.938 11.335 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.850 8.352 9.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.199 9.180 8.698 1.00 0.00 H new ATOM 444 N THR A 32 -10.206 10.445 11.056 1.00 0.00 N ATOM 445 CA THR A 32 -9.661 11.696 11.694 1.00 0.00 C ATOM 446 C THR A 32 -8.297 11.509 12.438 1.00 0.00 C ATOM 447 O THR A 32 -7.449 12.404 12.494 1.00 0.00 O ATOM 448 CB THR A 32 -10.740 12.217 12.709 1.00 0.00 C ATOM 449 OG1 THR A 32 -12.018 12.365 12.091 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.421 13.606 13.298 1.00 0.00 C ATOM 0 H THR A 32 -9.914 9.591 11.531 1.00 0.00 H new ATOM 0 HA THR A 32 -9.457 12.406 10.892 1.00 0.00 H new ATOM 0 HB THR A 32 -10.738 11.460 13.494 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.665 12.689 12.752 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.211 13.898 13.990 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.470 13.566 13.829 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.356 14.337 12.492 1.00 0.00 H new ATOM 458 N ASN A 33 -8.174 10.326 12.999 1.00 0.00 N ATOM 459 CA ASN A 33 -6.962 9.788 13.660 1.00 0.00 C ATOM 460 C ASN A 33 -6.404 8.565 12.871 1.00 0.00 C ATOM 461 O ASN A 33 -6.197 7.483 13.429 1.00 0.00 O ATOM 462 CB ASN A 33 -7.380 9.429 15.122 1.00 0.00 C ATOM 463 CG ASN A 33 -6.204 9.298 16.109 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.668 8.212 16.327 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.782 10.394 16.724 1.00 0.00 N ATOM 0 H ASN A 33 -8.948 9.662 13.018 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.150 10.515 13.678 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.063 10.195 15.490 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.933 8.490 15.108 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.007 10.342 17.385 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.233 11.290 16.537 1.00 0.00 H new ATOM 472 N CYS A 34 -6.163 8.768 11.559 1.00 0.00 N ATOM 473 CA CYS A 34 -5.835 7.673 10.595 1.00 0.00 C ATOM 474 C CYS A 34 -4.636 6.777 11.047 1.00 0.00 C ATOM 475 O CYS A 34 -3.767 7.250 11.789 1.00 0.00 O ATOM 476 CB CYS A 34 -5.424 8.270 9.230 1.00 0.00 C ATOM 477 SG CYS A 34 -6.689 9.343 8.551 1.00 0.00 S ATOM 0 H CYS A 34 -6.188 9.692 11.129 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.739 7.067 10.539 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.497 8.832 9.346 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.221 7.461 8.528 1.00 0.00 H new ATOM 482 N GLU A 35 -4.596 5.495 10.615 1.00 0.00 N ATOM 483 CA GLU A 35 -3.491 4.571 11.051 1.00 0.00 C ATOM 484 C GLU A 35 -2.985 3.709 9.840 1.00 0.00 C ATOM 485 O GLU A 35 -3.547 3.716 8.742 1.00 0.00 O ATOM 486 CB GLU A 35 -3.954 3.602 12.195 1.00 0.00 C ATOM 487 CG GLU A 35 -5.069 4.013 13.189 1.00 0.00 C ATOM 488 CD GLU A 35 -6.500 3.661 12.753 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.830 3.396 11.596 1.00 0.00 O ATOM 490 OE2 GLU A 35 -7.370 3.677 13.812 1.00 0.00 O ATOM 0 H GLU A 35 -5.283 5.076 9.988 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.685 5.200 11.429 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.277 2.677 11.718 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.071 3.363 12.787 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.871 3.536 14.149 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.010 5.089 13.350 1.00 0.00 H new ATOM 498 N CYS A 36 -1.886 2.956 10.064 1.00 0.00 N ATOM 499 CA CYS A 36 -1.201 2.144 9.010 1.00 0.00 C ATOM 500 C CYS A 36 -1.870 0.741 8.913 1.00 0.00 C ATOM 501 O CYS A 36 -2.541 0.256 9.832 1.00 0.00 O ATOM 502 CB CYS A 36 0.325 2.042 9.351 1.00 0.00 C ATOM 503 SG CYS A 36 1.211 3.230 8.361 1.00 0.00 S ATOM 0 H CYS A 36 -1.441 2.888 10.979 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.299 2.624 8.036 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.489 2.236 10.411 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.691 1.035 9.151 1.00 0.00 H new ATOM 508 N THR A 37 -1.727 0.116 7.734 1.00 0.00 N ATOM 509 CA THR A 37 -2.347 -1.208 7.443 1.00 0.00 C ATOM 510 C THR A 37 -1.342 -2.046 6.582 1.00 0.00 C ATOM 511 O THR A 37 -0.854 -1.527 5.569 1.00 0.00 O ATOM 512 CB THR A 37 -3.692 -1.084 6.647 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.554 -0.192 5.540 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.836 -0.548 7.526 1.00 0.00 C ATOM 0 H THR A 37 -1.188 0.499 6.958 1.00 0.00 H new ATOM 0 HA THR A 37 -2.568 -1.686 8.397 1.00 0.00 H new ATOM 0 HB THR A 37 -3.930 -2.091 6.305 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.644 -0.253 5.182 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.748 -0.478 6.933 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.999 -1.225 8.364 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.572 0.440 7.904 1.00 0.00 H new