USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=3 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 -22:sc= 0.261 USER MOD Single : A 31 HIS : no HE2:sc= -5.96 K(o=-6,f=-7.7!) USER MOD Single : A 40 THR OG1 : rot -27:sc= 0.544 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -6.842 18.305 -5.435 1.00 0.00 N ATOM 2 CA THR A 17 -8.122 18.004 -4.745 1.00 0.00 C ATOM 3 C THR A 17 -8.016 16.712 -3.937 1.00 0.00 C ATOM 4 O THR A 17 -7.272 15.804 -4.305 1.00 0.00 O ATOM 5 CB THR A 17 -9.278 17.870 -5.756 1.00 0.00 C ATOM 6 OG1 THR A 17 -8.867 17.064 -6.866 1.00 0.00 O ATOM 7 CG2 THR A 17 -9.722 19.238 -6.254 1.00 0.00 C ATOM 0 HA THR A 17 -8.329 18.836 -4.071 1.00 0.00 H new ATOM 0 HB THR A 17 -10.119 17.393 -5.252 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.889 17.073 -6.932 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.538 19.119 -6.966 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.061 19.840 -5.411 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.885 19.737 -6.742 1.00 0.00 H new ATOM 15 N PRO A 18 -8.764 16.606 -2.822 1.00 0.00 N ATOM 16 CA PRO A 18 -8.746 15.414 -1.975 1.00 0.00 C ATOM 17 C PRO A 18 -8.663 14.123 -2.784 1.00 0.00 C ATOM 18 O PRO A 18 -9.059 14.083 -3.949 1.00 0.00 O ATOM 19 CB PRO A 18 -10.080 15.508 -1.239 1.00 0.00 C ATOM 20 CG PRO A 18 -10.319 16.973 -1.093 1.00 0.00 C ATOM 21 CD PRO A 18 -9.690 17.632 -2.301 1.00 0.00 C ATOM 0 HA PRO A 18 -7.876 15.382 -1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.880 15.029 -1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.034 15.014 -0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.386 17.189 -1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.875 17.349 -0.171 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.440 17.907 -3.042 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.162 18.546 -2.028 1.00 0.00 H new ATOM 29 N CYS A 19 -8.144 13.072 -2.159 1.00 0.00 N ATOM 30 CA CYS A 19 -8.007 11.779 -2.822 1.00 0.00 C ATOM 31 C CYS A 19 -9.374 11.145 -3.064 1.00 0.00 C ATOM 32 O CYS A 19 -10.356 11.839 -3.322 1.00 0.00 O ATOM 33 CB CYS A 19 -7.139 10.841 -1.982 1.00 0.00 C ATOM 34 SG CYS A 19 -5.553 11.569 -1.455 1.00 0.00 S ATOM 0 H CYS A 19 -7.811 13.089 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.525 11.942 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.700 10.539 -1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.939 9.937 -2.557 1.00 0.00 H new ATOM 39 N VAL A 20 -9.427 9.818 -2.977 1.00 0.00 N ATOM 40 CA VAL A 20 -10.671 9.085 -3.186 1.00 0.00 C ATOM 41 C VAL A 20 -10.667 7.773 -2.400 1.00 0.00 C ATOM 42 O VAL A 20 -9.613 7.175 -2.188 1.00 0.00 O ATOM 43 CB VAL A 20 -10.892 8.777 -4.680 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.335 10.027 -5.424 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.628 8.200 -5.298 1.00 0.00 C ATOM 0 H VAL A 20 -8.622 9.229 -2.763 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.483 9.719 -2.830 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.684 8.033 -4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.486 9.789 -6.477 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.269 10.393 -4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.568 10.796 -5.332 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.803 7.989 -6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.815 8.919 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.359 7.278 -4.783 1.00 0.00 H new ATOM 55 N PRO A 21 -11.848 7.303 -1.958 1.00 0.00 N ATOM 56 CA PRO A 21 -11.964 6.059 -1.200 1.00 0.00 C ATOM 57 C PRO A 21 -11.015 4.976 -1.707 1.00 0.00 C ATOM 58 O PRO A 21 -10.668 4.049 -0.974 1.00 0.00 O ATOM 59 CB PRO A 21 -13.419 5.660 -1.436 1.00 0.00 C ATOM 60 CG PRO A 21 -14.142 6.959 -1.555 1.00 0.00 C ATOM 61 CD PRO A 21 -13.165 7.942 -2.163 1.00 0.00 C ATOM 0 HA PRO A 21 -11.701 6.184 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.526 5.061 -2.340 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.807 5.063 -0.611 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.027 6.854 -2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.482 7.304 -0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.369 8.107 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.219 8.914 -1.673 1.00 0.00 H new ATOM 69 N ALA A 22 -10.599 5.101 -2.962 1.00 0.00 N ATOM 70 CA ALA A 22 -9.690 4.134 -3.565 1.00 0.00 C ATOM 71 C ALA A 22 -8.263 4.345 -3.075 1.00 0.00 C ATOM 72 O ALA A 22 -7.643 3.431 -2.528 1.00 0.00 O ATOM 73 CB ALA A 22 -9.749 4.230 -5.082 1.00 0.00 C ATOM 0 H ALA A 22 -10.877 5.862 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.007 3.136 -3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.065 3.502 -5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.764 4.023 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.460 5.233 -5.395 1.00 0.00 H new ATOM 79 N GLU A 23 -7.745 5.555 -3.273 1.00 0.00 N ATOM 80 CA GLU A 23 -6.387 5.892 -2.852 1.00 0.00 C ATOM 81 C GLU A 23 -6.408 6.877 -1.686 1.00 0.00 C ATOM 82 O GLU A 23 -7.236 7.788 -1.645 1.00 0.00 O ATOM 83 CB GLU A 23 -5.603 6.488 -4.024 1.00 0.00 C ATOM 84 CG GLU A 23 -6.379 7.533 -4.809 1.00 0.00 C ATOM 85 CD GLU A 23 -5.486 8.380 -5.694 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.380 7.915 -6.039 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.892 9.508 -6.042 1.00 0.00 O ATOM 0 H GLU A 23 -8.247 6.320 -3.724 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.896 4.976 -2.522 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.686 6.938 -3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.308 5.684 -4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.129 7.036 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.915 8.180 -4.114 1.00 0.00 H new ATOM 94 N CYS A 24 -5.490 6.687 -0.742 1.00 0.00 N ATOM 95 CA CYS A 24 -5.394 7.554 0.430 1.00 0.00 C ATOM 96 C CYS A 24 -4.119 8.391 0.382 1.00 0.00 C ATOM 97 O CYS A 24 -3.235 8.145 -0.439 1.00 0.00 O ATOM 98 CB CYS A 24 -5.418 6.718 1.710 1.00 0.00 C ATOM 99 SG CYS A 24 -6.910 5.689 1.898 1.00 0.00 S ATOM 0 H CYS A 24 -4.799 5.937 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.252 8.227 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.540 6.072 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.339 7.385 2.568 1.00 0.00 H new ATOM 104 N PHE A 25 -4.031 9.380 1.265 1.00 0.00 N ATOM 105 CA PHE A 25 -2.865 10.254 1.321 1.00 0.00 C ATOM 106 C PHE A 25 -1.666 9.522 1.918 1.00 0.00 C ATOM 107 O PHE A 25 -1.821 8.649 2.771 1.00 0.00 O ATOM 108 CB PHE A 25 -3.181 11.505 2.143 1.00 0.00 C ATOM 109 CG PHE A 25 -1.972 12.338 2.474 1.00 0.00 C ATOM 110 CD1 PHE A 25 -1.064 12.689 1.486 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.743 12.772 3.771 1.00 0.00 C ATOM 112 CE1 PHE A 25 0.047 13.456 1.785 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.635 13.539 4.075 1.00 0.00 C ATOM 114 CZ PHE A 25 0.261 13.881 3.081 1.00 0.00 C ATOM 0 H PHE A 25 -4.753 9.596 1.952 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.613 10.553 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.894 12.119 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.668 11.205 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.227 12.359 0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.439 12.507 4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.746 13.722 1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.469 13.871 5.089 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.128 14.480 3.317 1.00 0.00 H new ATOM 124 N ASP A 26 -0.470 9.883 1.461 1.00 0.00 N ATOM 125 CA ASP A 26 0.759 9.260 1.946 1.00 0.00 C ATOM 126 C ASP A 26 1.904 10.268 1.979 1.00 0.00 C ATOM 127 O ASP A 26 2.103 11.030 1.032 1.00 0.00 O ATOM 128 CB ASP A 26 1.133 8.072 1.058 1.00 0.00 C ATOM 129 CG ASP A 26 2.491 7.494 1.405 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.094 7.950 2.400 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.952 6.587 0.680 1.00 0.00 O ATOM 0 H ASP A 26 -0.325 10.605 0.755 1.00 0.00 H new ATOM 0 HA ASP A 26 0.584 8.906 2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.375 7.295 1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.132 8.387 0.015 1.00 0.00 H new ATOM 136 N LEU A 27 2.653 10.267 3.078 1.00 0.00 N ATOM 137 CA LEU A 27 3.778 11.181 3.240 1.00 0.00 C ATOM 138 C LEU A 27 4.990 10.705 2.447 1.00 0.00 C ATOM 139 O LEU A 27 5.712 11.507 1.854 1.00 0.00 O ATOM 140 CB LEU A 27 4.141 11.315 4.722 1.00 0.00 C ATOM 141 CG LEU A 27 2.951 11.337 5.682 1.00 0.00 C ATOM 142 CD1 LEU A 27 3.407 11.695 7.088 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.894 12.317 5.196 1.00 0.00 C ATOM 0 H LEU A 27 2.501 9.643 3.870 1.00 0.00 H new ATOM 0 HA LEU A 27 3.480 12.156 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.794 10.487 4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.715 12.232 4.858 1.00 0.00 H new ATOM 0 HG LEU A 27 2.510 10.341 5.708 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.547 11.706 7.758 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.128 10.956 7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.873 12.680 7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.054 12.320 5.891 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.323 13.317 5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.546 12.017 4.208 1.00 0.00 H new ATOM 155 N LEU A 28 5.210 9.394 2.443 1.00 0.00 N ATOM 156 CA LEU A 28 6.339 8.811 1.724 1.00 0.00 C ATOM 157 C LEU A 28 6.469 9.420 0.331 1.00 0.00 C ATOM 158 O LEU A 28 7.555 9.826 -0.082 1.00 0.00 O ATOM 159 CB LEU A 28 6.175 7.292 1.620 1.00 0.00 C ATOM 160 CG LEU A 28 6.467 6.514 2.908 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.967 6.362 3.118 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.828 7.203 4.104 1.00 0.00 C ATOM 0 H LEU A 28 4.623 8.716 2.928 1.00 0.00 H new ATOM 0 HA LEU A 28 7.248 9.032 2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.154 7.074 1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.836 6.924 0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 6.034 5.519 2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.151 5.807 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.399 5.822 2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.426 7.348 3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.046 6.637 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.231 8.211 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.749 7.256 3.960 1.00 0.00 H new ATOM 174 N VAL A 29 5.353 9.478 -0.390 1.00 0.00 N ATOM 175 CA VAL A 29 5.334 10.036 -1.739 1.00 0.00 C ATOM 176 C VAL A 29 4.810 11.471 -1.730 1.00 0.00 C ATOM 177 O VAL A 29 5.177 12.280 -2.583 1.00 0.00 O ATOM 178 CB VAL A 29 4.468 9.174 -2.682 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.309 8.100 -3.355 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.318 8.547 -1.912 1.00 0.00 C ATOM 0 H VAL A 29 4.447 9.144 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 29 6.360 10.038 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 29 4.057 9.819 -3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.678 7.504 -4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.101 8.570 -3.937 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.751 7.455 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.715 7.941 -2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.714 7.916 -1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.699 9.333 -1.479 1.00 0.00 H new ATOM 190 N ARG A 30 3.963 11.782 -0.755 1.00 0.00 N ATOM 191 CA ARG A 30 3.401 13.123 -0.625 1.00 0.00 C ATOM 192 C ARG A 30 2.231 13.342 -1.584 1.00 0.00 C ATOM 193 O ARG A 30 2.153 14.373 -2.252 1.00 0.00 O ATOM 194 CB ARG A 30 4.486 14.177 -0.873 1.00 0.00 C ATOM 195 CG ARG A 30 4.293 15.457 -0.072 1.00 0.00 C ATOM 196 CD ARG A 30 4.478 15.226 1.424 1.00 0.00 C ATOM 197 NE ARG A 30 4.978 16.420 2.101 1.00 0.00 N ATOM 198 CZ ARG A 30 5.782 16.385 3.159 1.00 0.00 C ATOM 199 NH1 ARG A 30 6.172 15.220 3.661 1.00 0.00 N ATOM 200 NH2 ARG A 30 6.196 17.514 3.717 1.00 0.00 N ATOM 0 H ARG A 30 3.650 11.123 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 30 3.022 13.225 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.458 13.749 -0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.505 14.423 -1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.004 16.209 -0.414 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.295 15.854 -0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.527 14.929 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.173 14.401 1.581 1.00 0.00 H new ATOM 0 HE ARG A 30 4.694 17.332 1.742 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.855 14.349 3.235 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.789 15.195 4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.898 18.411 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.813 17.485 4.529 1.00 0.00 H new ATOM 214 N HIS A 31 1.318 12.377 -1.638 1.00 0.00 N ATOM 215 CA HIS A 31 0.147 12.479 -2.506 1.00 0.00 C ATOM 216 C HIS A 31 -0.823 11.327 -2.255 1.00 0.00 C ATOM 217 O HIS A 31 -0.801 10.709 -1.190 1.00 0.00 O ATOM 218 CB HIS A 31 0.565 12.512 -3.980 1.00 0.00 C ATOM 219 CG HIS A 31 1.230 11.257 -4.456 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.772 11.108 -5.713 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.434 10.076 -3.819 1.00 0.00 C ATOM 222 CE1 HIS A 31 2.276 9.870 -5.800 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.098 9.203 -4.677 1.00 0.00 N ATOM 0 H HIS A 31 1.365 11.516 -1.092 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.363 13.413 -2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.317 12.698 -4.593 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.243 13.351 -4.135 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.787 11.815 -6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.130 9.849 -2.808 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.765 9.470 -6.676 1.00 0.00 H new ATOM 231 N CYS A 32 -1.675 11.045 -3.236 1.00 0.00 N ATOM 232 CA CYS A 32 -2.657 9.969 -3.115 1.00 0.00 C ATOM 233 C CYS A 32 -2.147 8.681 -3.756 1.00 0.00 C ATOM 234 O CYS A 32 -1.562 8.703 -4.839 1.00 0.00 O ATOM 235 CB CYS A 32 -3.979 10.383 -3.763 1.00 0.00 C ATOM 236 SG CYS A 32 -4.611 11.998 -3.202 1.00 0.00 S ATOM 0 H CYS A 32 -1.706 11.546 -4.124 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.819 9.782 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.847 10.413 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.728 9.619 -3.554 1.00 0.00 H new ATOM 241 N VAL A 33 -2.378 7.559 -3.078 1.00 0.00 N ATOM 242 CA VAL A 33 -1.949 6.255 -3.576 1.00 0.00 C ATOM 243 C VAL A 33 -2.888 5.153 -3.095 1.00 0.00 C ATOM 244 O VAL A 33 -3.616 5.328 -2.119 1.00 0.00 O ATOM 245 CB VAL A 33 -0.513 5.922 -3.127 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.501 6.667 -3.981 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.324 6.250 -1.653 1.00 0.00 C ATOM 0 H VAL A 33 -2.861 7.527 -2.180 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.975 6.307 -4.664 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.350 4.853 -3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.509 6.419 -3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.381 6.376 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.341 7.741 -3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.696 6.008 -1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.508 7.312 -1.490 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.025 5.665 -1.057 1.00 0.00 H new ATOM 257 N ALA A 34 -2.864 4.017 -3.785 1.00 0.00 N ATOM 258 CA ALA A 34 -3.711 2.887 -3.425 1.00 0.00 C ATOM 259 C ALA A 34 -3.633 2.601 -1.930 1.00 0.00 C ATOM 260 O ALA A 34 -2.654 2.033 -1.446 1.00 0.00 O ATOM 261 CB ALA A 34 -3.314 1.655 -4.223 1.00 0.00 C ATOM 0 H ALA A 34 -2.267 3.855 -4.596 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.742 3.144 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.955 0.819 -3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.427 1.859 -5.288 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.275 1.403 -4.010 1.00 0.00 H new ATOM 267 N CYS A 35 -4.673 2.997 -1.202 1.00 0.00 N ATOM 268 CA CYS A 35 -4.722 2.783 0.240 1.00 0.00 C ATOM 269 C CYS A 35 -4.229 1.386 0.602 1.00 0.00 C ATOM 270 O CYS A 35 -4.968 0.408 0.489 1.00 0.00 O ATOM 271 CB CYS A 35 -6.147 2.982 0.758 1.00 0.00 C ATOM 272 SG CYS A 35 -6.922 4.542 0.222 1.00 0.00 S ATOM 0 H CYS A 35 -5.492 3.467 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.065 3.514 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.764 2.148 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.134 2.951 1.847 1.00 0.00 H new ATOM 277 N GLY A 36 -2.974 1.301 1.040 1.00 0.00 N ATOM 278 CA GLY A 36 -2.397 0.020 1.415 1.00 0.00 C ATOM 279 C GLY A 36 -1.020 -0.192 0.817 1.00 0.00 C ATOM 280 O GLY A 36 -0.030 -0.291 1.542 1.00 0.00 O ATOM 0 H GLY A 36 -2.346 2.098 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.332 -0.042 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.059 -0.783 1.089 1.00 0.00 H new ATOM 284 N LEU A 37 -0.957 -0.265 -0.508 1.00 0.00 N ATOM 285 CA LEU A 37 0.309 -0.470 -1.202 1.00 0.00 C ATOM 286 C LEU A 37 1.016 -1.719 -0.686 1.00 0.00 C ATOM 287 O LEU A 37 2.146 -1.652 -0.202 1.00 0.00 O ATOM 288 CB LEU A 37 1.216 0.751 -1.028 1.00 0.00 C ATOM 289 CG LEU A 37 0.756 2.015 -1.758 1.00 0.00 C ATOM 290 CD1 LEU A 37 1.614 3.204 -1.350 1.00 0.00 C ATOM 291 CD2 LEU A 37 0.801 1.811 -3.267 1.00 0.00 C ATOM 0 H LEU A 37 -1.767 -0.185 -1.123 1.00 0.00 H new ATOM 0 HA LEU A 37 0.094 -0.606 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.297 0.974 0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.216 0.493 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.276 2.221 -1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.275 4.096 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.528 3.363 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.655 3.006 -1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.470 2.721 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.821 1.579 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.144 0.986 -3.542 1.00 0.00 H new ATOM 303 N LEU A 38 0.341 -2.861 -0.790 1.00 0.00 N ATOM 304 CA LEU A 38 0.900 -4.130 -0.334 1.00 0.00 C ATOM 305 C LEU A 38 0.556 -5.254 -1.311 1.00 0.00 C ATOM 306 O LEU A 38 0.277 -5.005 -2.484 1.00 0.00 O ATOM 307 CB LEU A 38 0.378 -4.462 1.072 1.00 0.00 C ATOM 308 CG LEU A 38 1.447 -4.876 2.090 1.00 0.00 C ATOM 309 CD1 LEU A 38 2.124 -6.172 1.663 1.00 0.00 C ATOM 310 CD2 LEU A 38 2.477 -3.766 2.278 1.00 0.00 C ATOM 0 H LEU A 38 -0.596 -2.933 -1.187 1.00 0.00 H new ATOM 0 HA LEU A 38 1.985 -4.036 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.151 -3.591 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.352 -5.267 0.989 1.00 0.00 H new ATOM 0 HG LEU A 38 0.955 -5.047 3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.879 -6.448 2.399 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.380 -6.965 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.598 -6.032 0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.225 -4.083 3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.963 -3.555 1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.980 -2.865 2.638 1.00 0.00 H new ATOM 322 N ARG A 39 0.578 -6.489 -0.821 1.00 0.00 N ATOM 323 CA ARG A 39 0.270 -7.647 -1.652 1.00 0.00 C ATOM 324 C ARG A 39 -1.152 -7.562 -2.197 1.00 0.00 C ATOM 325 O ARG A 39 -1.360 -7.501 -3.409 1.00 0.00 O ATOM 326 CB ARG A 39 0.445 -8.938 -0.849 1.00 0.00 C ATOM 327 CG ARG A 39 0.526 -10.188 -1.712 1.00 0.00 C ATOM 328 CD ARG A 39 1.726 -10.145 -2.648 1.00 0.00 C ATOM 329 NE ARG A 39 2.854 -9.429 -2.061 1.00 0.00 N ATOM 330 CZ ARG A 39 3.605 -9.916 -1.079 1.00 0.00 C ATOM 331 NH1 ARG A 39 3.346 -11.116 -0.577 1.00 0.00 N ATOM 332 NH2 ARG A 39 4.615 -9.206 -0.597 1.00 0.00 N ATOM 0 H ARG A 39 0.806 -6.714 0.147 1.00 0.00 H new ATOM 0 HA ARG A 39 0.963 -7.654 -2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.352 -8.862 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.389 -9.040 -0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.593 -11.068 -1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.389 -10.288 -2.296 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.031 -11.162 -2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.439 -9.664 -3.583 1.00 0.00 H new ATOM 0 HE ARG A 39 3.078 -8.503 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.570 -11.666 -0.945 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.923 -11.489 0.177 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.818 -8.283 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.189 -9.583 0.157 1.00 0.00 H new ATOM 346 N THR A 40 -2.128 -7.560 -1.294 1.00 0.00 N ATOM 347 CA THR A 40 -3.531 -7.483 -1.685 1.00 0.00 C ATOM 348 C THR A 40 -4.400 -7.023 -0.520 1.00 0.00 C ATOM 349 O THR A 40 -5.209 -7.788 0.006 1.00 0.00 O ATOM 350 CB THR A 40 -4.048 -8.842 -2.190 1.00 0.00 C ATOM 351 OG1 THR A 40 -3.144 -9.382 -3.161 1.00 0.00 O ATOM 352 CG2 THR A 40 -5.432 -8.699 -2.805 1.00 0.00 C ATOM 0 H THR A 40 -1.973 -7.611 -0.287 1.00 0.00 H new ATOM 0 HA THR A 40 -3.595 -6.755 -2.494 1.00 0.00 H new ATOM 0 HB THR A 40 -4.113 -9.519 -1.339 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.671 -8.651 -3.610 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.777 -9.672 -3.155 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.125 -8.316 -2.056 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.387 -8.006 -3.645 1.00 0.00 H new ATOM 360 N PRO A 41 -4.243 -5.757 -0.105 1.00 0.00 N ATOM 361 CA PRO A 41 -5.013 -5.184 1.003 1.00 0.00 C ATOM 362 C PRO A 41 -6.513 -5.422 0.850 1.00 0.00 C ATOM 363 O PRO A 41 -6.978 -5.858 -0.203 1.00 0.00 O ATOM 364 CB PRO A 41 -4.689 -3.689 0.918 1.00 0.00 C ATOM 365 CG PRO A 41 -3.342 -3.635 0.284 1.00 0.00 C ATOM 366 CD PRO A 41 -3.298 -4.786 -0.685 1.00 0.00 C ATOM 0 HA PRO A 41 -4.755 -5.635 1.961 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.430 -3.156 0.322 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.682 -3.228 1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.189 -2.686 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.554 -3.723 1.032 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.600 -4.480 -1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.294 -5.203 -0.769 1.00 0.00 H new ATOM 374 N ARG A 42 -7.265 -5.129 1.907 1.00 0.00 N ATOM 375 CA ARG A 42 -8.712 -5.311 1.890 1.00 0.00 C ATOM 376 C ARG A 42 -9.086 -6.646 1.253 1.00 0.00 C ATOM 377 O ARG A 42 -10.258 -6.802 0.854 1.00 0.00 O ATOM 378 CB ARG A 42 -9.381 -4.164 1.129 1.00 0.00 C ATOM 379 CG ARG A 42 -9.308 -2.826 1.852 1.00 0.00 C ATOM 380 CD ARG A 42 -10.399 -2.696 2.903 1.00 0.00 C ATOM 381 NE ARG A 42 -10.391 -1.381 3.539 1.00 0.00 N ATOM 382 CZ ARG A 42 -10.947 -0.300 3.001 1.00 0.00 C ATOM 383 NH1 ARG A 42 -11.551 -0.379 1.823 1.00 0.00 N ATOM 384 NH2 ARG A 42 -10.898 0.860 3.640 1.00 0.00 N ATOM 0 H ARG A 42 -6.896 -4.765 2.785 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.066 -5.310 2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.910 -4.065 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.427 -4.416 0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.332 -2.721 2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.401 -2.016 1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.371 -2.869 2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.265 -3.467 3.662 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.934 -1.287 4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.589 -1.270 1.328 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.977 0.451 1.412 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.433 0.924 4.546 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.325 1.689 3.226 1.00 0.00 H new TER 398 ARG A 42