USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 200 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 17 THR OG1 : rot 180:sc= -0.521 USER MOD Single : A 31 HIS : no HD1:sc= -5.51 X(o=-5.5,f=-5!) USER MOD Single : A 40 THR OG1 : rot 37:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -13.192 14.970 3.439 1.00 0.00 N ATOM 2 CA THR A 17 -12.130 13.931 3.402 1.00 0.00 C ATOM 3 C THR A 17 -10.974 14.364 2.503 1.00 0.00 C ATOM 4 O THR A 17 -11.160 15.154 1.577 1.00 0.00 O ATOM 5 CB THR A 17 -12.686 12.586 2.891 1.00 0.00 C ATOM 6 OG1 THR A 17 -11.696 11.908 2.106 1.00 0.00 O ATOM 7 CG2 THR A 17 -13.938 12.802 2.055 1.00 0.00 C ATOM 0 HA THR A 17 -11.768 13.805 4.422 1.00 0.00 H new ATOM 0 HB THR A 17 -12.943 11.975 3.756 1.00 0.00 H new ATOM 0 HG1 THR A 17 -12.059 11.055 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.312 11.840 1.705 1.00 0.00 H new ATOM 0 HG22 THR A 17 -14.701 13.290 2.662 1.00 0.00 H new ATOM 0 HG23 THR A 17 -13.699 13.432 1.198 1.00 0.00 H new ATOM 15 N PRO A 18 -9.761 13.850 2.765 1.00 0.00 N ATOM 16 CA PRO A 18 -8.573 14.188 1.975 1.00 0.00 C ATOM 17 C PRO A 18 -8.620 13.580 0.575 1.00 0.00 C ATOM 18 O PRO A 18 -9.145 14.187 -0.358 1.00 0.00 O ATOM 19 CB PRO A 18 -7.424 13.587 2.793 1.00 0.00 C ATOM 20 CG PRO A 18 -8.049 12.458 3.537 1.00 0.00 C ATOM 21 CD PRO A 18 -9.452 12.901 3.851 1.00 0.00 C ATOM 0 HA PRO A 18 -8.477 15.261 1.811 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.617 13.239 2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.994 14.322 3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.051 11.548 2.937 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.495 12.237 4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.146 12.061 3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.514 13.376 4.830 1.00 0.00 H new ATOM 29 N CYS A 19 -8.069 12.379 0.436 1.00 0.00 N ATOM 30 CA CYS A 19 -8.048 11.690 -0.849 1.00 0.00 C ATOM 31 C CYS A 19 -9.403 11.063 -1.153 1.00 0.00 C ATOM 32 O CYS A 19 -10.448 11.627 -0.825 1.00 0.00 O ATOM 33 CB CYS A 19 -6.963 10.612 -0.856 1.00 0.00 C ATOM 34 SG CYS A 19 -5.331 11.197 -0.295 1.00 0.00 S ATOM 0 H CYS A 19 -7.631 11.862 1.198 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.826 12.425 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.281 9.787 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.867 10.214 -1.866 1.00 0.00 H new ATOM 39 N VAL A 20 -9.379 9.893 -1.782 1.00 0.00 N ATOM 40 CA VAL A 20 -10.603 9.182 -2.136 1.00 0.00 C ATOM 41 C VAL A 20 -10.474 7.689 -1.831 1.00 0.00 C ATOM 42 O VAL A 20 -9.375 7.138 -1.871 1.00 0.00 O ATOM 43 CB VAL A 20 -10.939 9.365 -3.631 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.587 10.720 -3.873 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.686 9.208 -4.480 1.00 0.00 C ATOM 0 H VAL A 20 -8.521 9.415 -2.058 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.408 9.605 -1.535 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.650 8.592 -3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.816 10.830 -4.933 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.507 10.792 -3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.902 11.511 -3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.940 9.340 -5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.952 9.958 -4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.267 8.213 -4.330 1.00 0.00 H new ATOM 55 N PRO A 21 -11.594 7.011 -1.522 1.00 0.00 N ATOM 56 CA PRO A 21 -11.586 5.581 -1.216 1.00 0.00 C ATOM 57 C PRO A 21 -10.621 4.801 -2.104 1.00 0.00 C ATOM 58 O PRO A 21 -10.130 3.740 -1.720 1.00 0.00 O ATOM 59 CB PRO A 21 -13.031 5.174 -1.496 1.00 0.00 C ATOM 60 CG PRO A 21 -13.830 6.383 -1.143 1.00 0.00 C ATOM 61 CD PRO A 21 -12.956 7.579 -1.449 1.00 0.00 C ATOM 0 HA PRO A 21 -11.253 5.372 -0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.171 4.896 -2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.325 4.313 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.754 6.420 -1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.112 6.368 -0.090 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.242 8.054 -2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.031 8.339 -0.671 1.00 0.00 H new ATOM 69 N ALA A 22 -10.353 5.334 -3.292 1.00 0.00 N ATOM 70 CA ALA A 22 -9.447 4.688 -4.232 1.00 0.00 C ATOM 71 C ALA A 22 -8.015 4.700 -3.710 1.00 0.00 C ATOM 72 O ALA A 22 -7.367 3.656 -3.623 1.00 0.00 O ATOM 73 CB ALA A 22 -9.521 5.372 -5.589 1.00 0.00 C ATOM 0 H ALA A 22 -10.751 6.212 -3.626 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.757 3.649 -4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.839 4.880 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.539 5.308 -5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.238 6.419 -5.484 1.00 0.00 H new ATOM 79 N GLU A 23 -7.527 5.887 -3.361 1.00 0.00 N ATOM 80 CA GLU A 23 -6.170 6.043 -2.843 1.00 0.00 C ATOM 81 C GLU A 23 -6.174 6.834 -1.538 1.00 0.00 C ATOM 82 O GLU A 23 -6.923 7.799 -1.387 1.00 0.00 O ATOM 83 CB GLU A 23 -5.285 6.744 -3.875 1.00 0.00 C ATOM 84 CG GLU A 23 -5.916 7.994 -4.469 1.00 0.00 C ATOM 85 CD GLU A 23 -5.099 8.576 -5.605 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.409 7.798 -6.298 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.148 9.808 -5.802 1.00 0.00 O ATOM 0 H GLU A 23 -8.053 6.758 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.767 5.050 -2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.338 7.012 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.056 6.045 -4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.916 7.755 -4.831 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.031 8.745 -3.687 1.00 0.00 H new ATOM 94 N CYS A 24 -5.330 6.416 -0.598 1.00 0.00 N ATOM 95 CA CYS A 24 -5.229 7.080 0.698 1.00 0.00 C ATOM 96 C CYS A 24 -4.025 8.019 0.733 1.00 0.00 C ATOM 97 O CYS A 24 -3.028 7.791 0.048 1.00 0.00 O ATOM 98 CB CYS A 24 -5.112 6.042 1.815 1.00 0.00 C ATOM 99 SG CYS A 24 -6.607 5.025 2.047 1.00 0.00 S ATOM 0 H CYS A 24 -4.705 5.618 -0.711 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.133 7.669 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.269 5.385 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.886 6.554 2.750 1.00 0.00 H new ATOM 104 N PHE A 25 -4.129 9.076 1.532 1.00 0.00 N ATOM 105 CA PHE A 25 -3.053 10.053 1.655 1.00 0.00 C ATOM 106 C PHE A 25 -1.736 9.380 2.026 1.00 0.00 C ATOM 107 O PHE A 25 -1.716 8.386 2.751 1.00 0.00 O ATOM 108 CB PHE A 25 -3.414 11.107 2.704 1.00 0.00 C ATOM 109 CG PHE A 25 -2.369 12.178 2.865 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.072 13.034 1.817 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.686 12.329 4.064 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.115 14.020 1.959 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.727 13.314 4.210 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.441 14.160 3.157 1.00 0.00 C ATOM 0 H PHE A 25 -4.949 9.278 2.105 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.927 10.537 0.687 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.360 11.573 2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.569 10.614 3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.595 12.929 0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.906 11.670 4.891 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.894 14.681 1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.202 13.422 5.147 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.308 14.930 3.270 1.00 0.00 H new ATOM 124 N ASP A 26 -0.636 9.932 1.522 1.00 0.00 N ATOM 125 CA ASP A 26 0.692 9.392 1.797 1.00 0.00 C ATOM 126 C ASP A 26 1.758 10.475 1.657 1.00 0.00 C ATOM 127 O ASP A 26 1.843 11.145 0.627 1.00 0.00 O ATOM 128 CB ASP A 26 0.998 8.229 0.851 1.00 0.00 C ATOM 129 CG ASP A 26 2.110 7.340 1.371 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.235 7.848 1.560 1.00 0.00 O ATOM 131 OD2 ASP A 26 1.856 6.136 1.589 1.00 0.00 O ATOM 0 H ASP A 26 -0.638 10.755 0.919 1.00 0.00 H new ATOM 0 HA ASP A 26 0.705 9.027 2.824 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.097 7.633 0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.278 8.623 -0.126 1.00 0.00 H new ATOM 136 N LEU A 27 2.566 10.642 2.699 1.00 0.00 N ATOM 137 CA LEU A 27 3.625 11.648 2.695 1.00 0.00 C ATOM 138 C LEU A 27 4.894 11.108 2.043 1.00 0.00 C ATOM 139 O LEU A 27 5.615 11.842 1.367 1.00 0.00 O ATOM 140 CB LEU A 27 3.929 12.100 4.126 1.00 0.00 C ATOM 141 CG LEU A 27 2.815 12.907 4.803 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.957 12.848 6.317 1.00 0.00 C ATOM 143 CD2 LEU A 27 2.832 14.351 4.323 1.00 0.00 C ATOM 0 H LEU A 27 2.509 10.094 3.558 1.00 0.00 H new ATOM 0 HA LEU A 27 3.276 12.501 2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.138 11.219 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.838 12.702 4.115 1.00 0.00 H new ATOM 0 HG LEU A 27 1.857 12.465 4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.158 13.426 6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.894 11.811 6.648 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.922 13.264 6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.034 14.907 4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.793 14.804 4.566 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.681 14.378 3.244 1.00 0.00 H new ATOM 155 N LEU A 28 5.165 9.825 2.254 1.00 0.00 N ATOM 156 CA LEU A 28 6.351 9.193 1.688 1.00 0.00 C ATOM 157 C LEU A 28 6.471 9.495 0.197 1.00 0.00 C ATOM 158 O LEU A 28 7.497 9.211 -0.422 1.00 0.00 O ATOM 159 CB LEU A 28 6.316 7.676 1.909 1.00 0.00 C ATOM 160 CG LEU A 28 6.172 7.214 3.370 1.00 0.00 C ATOM 161 CD1 LEU A 28 6.816 8.212 4.323 1.00 0.00 C ATOM 162 CD2 LEU A 28 4.708 7.000 3.735 1.00 0.00 C ATOM 0 H LEU A 28 4.580 9.203 2.812 1.00 0.00 H new ATOM 0 HA LEU A 28 7.221 9.604 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.487 7.263 1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.231 7.247 1.501 1.00 0.00 H new ATOM 0 HG LEU A 28 6.691 6.261 3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.700 7.862 5.349 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.876 8.306 4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.333 9.183 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.636 6.674 4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.161 7.935 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.278 6.238 3.084 1.00 0.00 H new ATOM 174 N VAL A 29 5.417 10.071 -0.377 1.00 0.00 N ATOM 175 CA VAL A 29 5.408 10.408 -1.797 1.00 0.00 C ATOM 176 C VAL A 29 4.740 11.759 -2.045 1.00 0.00 C ATOM 177 O VAL A 29 4.577 12.183 -3.188 1.00 0.00 O ATOM 178 CB VAL A 29 4.688 9.329 -2.624 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.522 8.058 -2.684 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.312 9.045 -2.046 1.00 0.00 C ATOM 0 H VAL A 29 4.560 10.314 0.119 1.00 0.00 H new ATOM 0 HA VAL A 29 6.450 10.463 -2.113 1.00 0.00 H new ATOM 0 HB VAL A 29 4.560 9.700 -3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.997 7.306 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.484 8.276 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.683 7.681 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.817 8.279 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.414 8.694 -1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.716 9.958 -2.060 1.00 0.00 H new ATOM 190 N ARG A 30 4.364 12.432 -0.961 1.00 0.00 N ATOM 191 CA ARG A 30 3.724 13.743 -1.047 1.00 0.00 C ATOM 192 C ARG A 30 2.424 13.690 -1.851 1.00 0.00 C ATOM 193 O ARG A 30 2.076 14.647 -2.543 1.00 0.00 O ATOM 194 CB ARG A 30 4.687 14.765 -1.665 1.00 0.00 C ATOM 195 CG ARG A 30 5.724 15.303 -0.688 1.00 0.00 C ATOM 196 CD ARG A 30 6.886 14.337 -0.509 1.00 0.00 C ATOM 197 NE ARG A 30 7.638 14.607 0.712 1.00 0.00 N ATOM 198 CZ ARG A 30 8.333 15.721 0.919 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.371 16.664 -0.013 1.00 0.00 N ATOM 200 NH2 ARG A 30 8.988 15.894 2.059 1.00 0.00 N ATOM 0 H ARG A 30 4.492 12.090 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 30 3.472 14.053 -0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.201 14.302 -2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.110 15.599 -2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.100 16.261 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.253 15.488 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.507 13.315 -0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.552 14.408 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 30 7.630 13.901 1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.866 16.535 -0.890 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.905 17.518 0.147 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.959 15.172 2.779 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.521 16.749 2.216 1.00 0.00 H new ATOM 214 N HIS A 31 1.698 12.580 -1.744 1.00 0.00 N ATOM 215 CA HIS A 31 0.429 12.431 -2.452 1.00 0.00 C ATOM 216 C HIS A 31 -0.281 11.144 -2.043 1.00 0.00 C ATOM 217 O HIS A 31 0.232 10.372 -1.234 1.00 0.00 O ATOM 218 CB HIS A 31 0.639 12.463 -3.970 1.00 0.00 C ATOM 219 CG HIS A 31 1.556 11.400 -4.493 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.594 11.648 -5.364 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.567 10.061 -4.269 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.188 10.480 -5.638 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.604 9.485 -4.998 1.00 0.00 N ATOM 0 H HIS A 31 1.964 11.775 -1.177 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.203 13.274 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.329 12.363 -4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.038 13.438 -4.248 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.881 9.528 -3.628 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.036 10.367 -6.298 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.859 8.498 -5.031 1.00 0.00 H new ATOM 231 N CYS A 32 -1.469 10.926 -2.600 1.00 0.00 N ATOM 232 CA CYS A 32 -2.257 9.738 -2.286 1.00 0.00 C ATOM 233 C CYS A 32 -1.773 8.526 -3.074 1.00 0.00 C ATOM 234 O CYS A 32 -1.229 8.659 -4.171 1.00 0.00 O ATOM 235 CB CYS A 32 -3.738 9.992 -2.581 1.00 0.00 C ATOM 236 SG CYS A 32 -4.343 11.617 -2.019 1.00 0.00 S ATOM 0 H CYS A 32 -1.907 11.557 -3.271 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.131 9.526 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.903 9.907 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.331 9.211 -2.105 1.00 0.00 H new ATOM 241 N VAL A 33 -1.980 7.341 -2.505 1.00 0.00 N ATOM 242 CA VAL A 33 -1.573 6.093 -3.144 1.00 0.00 C ATOM 243 C VAL A 33 -2.616 5.004 -2.920 1.00 0.00 C ATOM 244 O VAL A 33 -3.505 5.147 -2.083 1.00 0.00 O ATOM 245 CB VAL A 33 -0.218 5.599 -2.607 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.855 6.657 -2.809 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.333 5.218 -1.139 1.00 0.00 C ATOM 0 H VAL A 33 -2.430 7.219 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.479 6.299 -4.210 1.00 0.00 H new ATOM 0 HB VAL A 33 0.072 4.710 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.806 6.289 -2.423 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.955 6.875 -3.872 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.575 7.566 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.635 4.871 -0.776 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.647 6.087 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.069 4.422 -1.026 1.00 0.00 H new ATOM 257 N ALA A 34 -2.502 3.913 -3.670 1.00 0.00 N ATOM 258 CA ALA A 34 -3.438 2.803 -3.544 1.00 0.00 C ATOM 259 C ALA A 34 -3.669 2.449 -2.079 1.00 0.00 C ATOM 260 O ALA A 34 -2.789 1.899 -1.418 1.00 0.00 O ATOM 261 CB ALA A 34 -2.927 1.592 -4.310 1.00 0.00 C ATOM 0 H ALA A 34 -1.773 3.774 -4.369 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.392 3.111 -3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.636 0.771 -4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.818 1.848 -5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.960 1.289 -3.908 1.00 0.00 H new ATOM 267 N CYS A 35 -4.858 2.770 -1.577 1.00 0.00 N ATOM 268 CA CYS A 35 -5.201 2.486 -0.188 1.00 0.00 C ATOM 269 C CYS A 35 -4.849 1.047 0.174 1.00 0.00 C ATOM 270 O CYS A 35 -5.450 0.102 -0.338 1.00 0.00 O ATOM 271 CB CYS A 35 -6.690 2.738 0.054 1.00 0.00 C ATOM 272 SG CYS A 35 -7.139 4.502 0.159 1.00 0.00 S ATOM 0 H CYS A 35 -5.598 3.226 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.621 3.154 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.261 2.276 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.986 2.243 0.979 1.00 0.00 H new ATOM 277 N GLY A 36 -3.872 0.888 1.060 1.00 0.00 N ATOM 278 CA GLY A 36 -3.456 -0.439 1.476 1.00 0.00 C ATOM 279 C GLY A 36 -2.577 -1.119 0.445 1.00 0.00 C ATOM 280 O GLY A 36 -1.909 -2.108 0.746 1.00 0.00 O ATOM 0 H GLY A 36 -3.360 1.654 1.498 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.916 -0.368 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.338 -1.053 1.659 1.00 0.00 H new ATOM 284 N LEU A 37 -2.578 -0.590 -0.773 1.00 0.00 N ATOM 285 CA LEU A 37 -1.775 -1.153 -1.852 1.00 0.00 C ATOM 286 C LEU A 37 -2.109 -2.629 -2.059 1.00 0.00 C ATOM 287 O LEU A 37 -1.225 -3.451 -2.299 1.00 0.00 O ATOM 288 CB LEU A 37 -0.283 -0.980 -1.544 1.00 0.00 C ATOM 289 CG LEU A 37 0.291 0.399 -1.886 1.00 0.00 C ATOM 290 CD1 LEU A 37 1.499 0.711 -1.013 1.00 0.00 C ATOM 291 CD2 LEU A 37 0.666 0.472 -3.360 1.00 0.00 C ATOM 0 H LEU A 37 -3.126 0.228 -1.038 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.008 -0.619 -2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.121 -1.172 -0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.277 -1.737 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.477 1.146 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.891 1.694 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.202 0.704 0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.270 -0.042 -1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.072 1.459 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.415 -0.288 -3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.220 0.297 -3.970 1.00 0.00 H new ATOM 303 N LEU A 38 -3.396 -2.956 -1.964 1.00 0.00 N ATOM 304 CA LEU A 38 -3.857 -4.330 -2.140 1.00 0.00 C ATOM 305 C LEU A 38 -4.420 -4.536 -3.543 1.00 0.00 C ATOM 306 O LEU A 38 -3.848 -5.267 -4.351 1.00 0.00 O ATOM 307 CB LEU A 38 -4.922 -4.667 -1.094 1.00 0.00 C ATOM 308 CG LEU A 38 -5.126 -6.161 -0.833 1.00 0.00 C ATOM 309 CD1 LEU A 38 -6.080 -6.373 0.332 1.00 0.00 C ATOM 310 CD2 LEU A 38 -5.644 -6.854 -2.084 1.00 0.00 C ATOM 0 H LEU A 38 -4.139 -2.286 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.005 -4.997 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.653 -4.183 -0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.871 -4.237 -1.413 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.164 -6.601 -0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.213 -7.441 0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.668 -5.910 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.044 -5.920 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.783 -7.916 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.597 -6.412 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.924 -6.731 -2.893 1.00 0.00 H new ATOM 322 N ARG A 39 -5.545 -3.885 -3.826 1.00 0.00 N ATOM 323 CA ARG A 39 -6.187 -3.994 -5.132 1.00 0.00 C ATOM 324 C ARG A 39 -5.558 -3.026 -6.129 1.00 0.00 C ATOM 325 O ARG A 39 -5.194 -1.904 -5.775 1.00 0.00 O ATOM 326 CB ARG A 39 -7.687 -3.715 -5.009 1.00 0.00 C ATOM 327 CG ARG A 39 -8.432 -3.805 -6.331 1.00 0.00 C ATOM 328 CD ARG A 39 -8.287 -5.182 -6.962 1.00 0.00 C ATOM 329 NE ARG A 39 -8.392 -6.250 -5.973 1.00 0.00 N ATOM 330 CZ ARG A 39 -9.545 -6.798 -5.601 1.00 0.00 C ATOM 331 NH1 ARG A 39 -10.684 -6.379 -6.136 1.00 0.00 N ATOM 332 NH2 ARG A 39 -9.560 -7.767 -4.695 1.00 0.00 N ATOM 0 H ARG A 39 -6.031 -3.276 -3.168 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.041 -5.010 -5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.124 -4.424 -4.306 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.830 -2.720 -4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.488 -3.587 -6.170 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.051 -3.048 -7.016 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.056 -5.315 -7.723 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.324 -5.250 -7.468 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.534 -6.595 -5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.676 -5.635 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.568 -6.801 -5.849 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.686 -8.093 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.446 -8.186 -4.411 1.00 0.00 H new ATOM 346 N THR A 40 -5.433 -3.467 -7.377 1.00 0.00 N ATOM 347 CA THR A 40 -4.847 -2.639 -8.424 1.00 0.00 C ATOM 348 C THR A 40 -3.488 -2.093 -7.996 1.00 0.00 C ATOM 349 O THR A 40 -3.265 -0.883 -7.996 1.00 0.00 O ATOM 350 CB THR A 40 -5.769 -1.460 -8.791 1.00 0.00 C ATOM 351 OG1 THR A 40 -6.248 -0.822 -7.601 1.00 0.00 O ATOM 352 CG2 THR A 40 -6.949 -1.937 -9.625 1.00 0.00 C ATOM 0 H THR A 40 -5.730 -4.392 -7.687 1.00 0.00 H new ATOM 0 HA THR A 40 -4.721 -3.277 -9.299 1.00 0.00 H new ATOM 0 HB THR A 40 -5.192 -0.746 -9.378 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.541 -0.821 -6.923 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.586 -1.088 -9.872 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.583 -2.396 -10.543 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.524 -2.669 -9.057 1.00 0.00 H new ATOM 360 N PRO A 41 -2.561 -2.989 -7.623 1.00 0.00 N ATOM 361 CA PRO A 41 -1.214 -2.601 -7.189 1.00 0.00 C ATOM 362 C PRO A 41 -0.366 -2.073 -8.343 1.00 0.00 C ATOM 363 O PRO A 41 -0.366 -0.875 -8.627 1.00 0.00 O ATOM 364 CB PRO A 41 -0.633 -3.908 -6.637 1.00 0.00 C ATOM 365 CG PRO A 41 -1.364 -4.980 -7.370 1.00 0.00 C ATOM 366 CD PRO A 41 -2.754 -4.450 -7.597 1.00 0.00 C ATOM 0 HA PRO A 41 -1.231 -1.790 -6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.441 -3.970 -6.811 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.787 -3.987 -5.561 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.874 -5.210 -8.316 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.388 -5.903 -6.791 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.176 -4.816 -8.533 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.434 -4.752 -6.801 1.00 0.00 H new ATOM 374 N ARG A 42 0.354 -2.972 -9.005 1.00 0.00 N ATOM 375 CA ARG A 42 1.205 -2.594 -10.128 1.00 0.00 C ATOM 376 C ARG A 42 1.993 -1.328 -9.810 1.00 0.00 C ATOM 377 O ARG A 42 2.410 -0.637 -10.763 1.00 0.00 O ATOM 378 CB ARG A 42 0.360 -2.381 -11.386 1.00 0.00 C ATOM 379 CG ARG A 42 -0.246 -3.664 -11.938 1.00 0.00 C ATOM 380 CD ARG A 42 0.750 -4.435 -12.790 1.00 0.00 C ATOM 381 NE ARG A 42 0.148 -5.617 -13.399 1.00 0.00 N ATOM 382 CZ ARG A 42 -0.668 -5.570 -14.448 1.00 0.00 C ATOM 383 NH1 ARG A 42 -0.975 -4.404 -15.000 1.00 0.00 N ATOM 384 NH2 ARG A 42 -1.177 -6.689 -14.946 1.00 0.00 N ATOM 0 H ARG A 42 0.366 -3.968 -8.784 1.00 0.00 H new ATOM 0 HA ARG A 42 1.911 -3.405 -10.306 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.442 -1.678 -11.160 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.979 -1.921 -12.156 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.582 -4.292 -11.113 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.126 -3.424 -12.535 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.140 -3.783 -13.572 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.597 -4.736 -12.174 1.00 0.00 H new ATOM 0 HE ARG A 42 0.365 -6.529 -12.998 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.585 -3.541 -14.620 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.601 -4.370 -15.805 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.943 -7.588 -14.524 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.803 -6.651 -15.751 1.00 0.00 H new TER 398 ARG A 42