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 25:sc= 0.457 USER MOD Single : A 31 HIS : no HD1:sc= -5.69 X(o=-5.7,f=-5.8!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.61 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -8.828 15.247 0.859 1.00 0.00 N ATOM 2 CA THR A 17 -10.016 15.382 -0.023 1.00 0.00 C ATOM 3 C THR A 17 -9.653 15.158 -1.491 1.00 0.00 C ATOM 4 O THR A 17 -10.440 14.593 -2.251 1.00 0.00 O ATOM 5 CB THR A 17 -10.673 16.770 0.128 1.00 0.00 C ATOM 6 OG1 THR A 17 -10.582 17.209 1.489 1.00 0.00 O ATOM 7 CG2 THR A 17 -12.132 16.729 -0.299 1.00 0.00 C ATOM 0 HA THR A 17 -10.725 14.615 0.289 1.00 0.00 H new ATOM 0 HB THR A 17 -10.142 17.470 -0.517 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.821 16.771 1.924 1.00 0.00 H new ATOM 0 HG21 THR A 17 -12.573 17.719 -0.183 1.00 0.00 H new ATOM 0 HG22 THR A 17 -12.197 16.422 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 17 -12.673 16.016 0.323 1.00 0.00 H new ATOM 15 N PRO A 18 -8.456 15.602 -1.915 1.00 0.00 N ATOM 16 CA PRO A 18 -8.004 15.445 -3.303 1.00 0.00 C ATOM 17 C PRO A 18 -8.002 13.986 -3.750 1.00 0.00 C ATOM 18 O PRO A 18 -8.192 13.687 -4.930 1.00 0.00 O ATOM 19 CB PRO A 18 -6.575 16.005 -3.283 1.00 0.00 C ATOM 20 CG PRO A 18 -6.546 16.918 -2.107 1.00 0.00 C ATOM 21 CD PRO A 18 -7.452 16.290 -1.085 1.00 0.00 C ATOM 0 HA PRO A 18 -8.663 15.956 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.838 15.208 -3.184 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.345 16.539 -4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.533 17.026 -1.719 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.892 17.916 -2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.914 15.594 -0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.908 17.037 -0.436 1.00 0.00 H new ATOM 29 N CYS A 19 -7.785 13.080 -2.802 1.00 0.00 N ATOM 30 CA CYS A 19 -7.756 11.653 -3.101 1.00 0.00 C ATOM 31 C CYS A 19 -9.170 11.102 -3.264 1.00 0.00 C ATOM 32 O CYS A 19 -10.108 11.846 -3.552 1.00 0.00 O ATOM 33 CB CYS A 19 -7.024 10.891 -1.994 1.00 0.00 C ATOM 34 SG CYS A 19 -5.530 11.731 -1.376 1.00 0.00 S ATOM 0 H CYS A 19 -7.627 13.309 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.221 11.516 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.710 10.733 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.745 9.906 -2.369 1.00 0.00 H new ATOM 39 N VAL A 20 -9.313 9.793 -3.078 1.00 0.00 N ATOM 40 CA VAL A 20 -10.610 9.136 -3.204 1.00 0.00 C ATOM 41 C VAL A 20 -10.654 7.864 -2.359 1.00 0.00 C ATOM 42 O VAL A 20 -9.623 7.236 -2.123 1.00 0.00 O ATOM 43 CB VAL A 20 -10.910 8.775 -4.674 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.328 10.011 -5.457 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.701 8.114 -5.315 1.00 0.00 C ATOM 0 H VAL A 20 -8.545 9.165 -2.839 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.366 9.836 -2.848 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.739 8.067 -4.693 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.535 9.734 -6.491 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.225 10.439 -5.010 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.524 10.747 -5.432 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.929 7.866 -6.352 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.853 8.798 -5.284 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.453 7.203 -4.770 1.00 0.00 H new ATOM 55 N PRO A 21 -11.849 7.464 -1.887 1.00 0.00 N ATOM 56 CA PRO A 21 -12.007 6.262 -1.071 1.00 0.00 C ATOM 57 C PRO A 21 -11.103 5.120 -1.529 1.00 0.00 C ATOM 58 O PRO A 21 -10.800 4.209 -0.759 1.00 0.00 O ATOM 59 CB PRO A 21 -13.478 5.911 -1.279 1.00 0.00 C ATOM 60 CG PRO A 21 -14.150 7.232 -1.450 1.00 0.00 C ATOM 61 CD PRO A 21 -13.141 8.146 -2.110 1.00 0.00 C ATOM 0 HA PRO A 21 -11.731 6.425 -0.029 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.616 5.278 -2.155 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.882 5.366 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.045 7.135 -2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.466 7.634 -0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.349 8.271 -3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.151 9.141 -1.664 1.00 0.00 H new ATOM 69 N ALA A 22 -10.672 5.178 -2.786 1.00 0.00 N ATOM 70 CA ALA A 22 -9.801 4.151 -3.344 1.00 0.00 C ATOM 71 C ALA A 22 -8.358 4.354 -2.889 1.00 0.00 C ATOM 72 O ALA A 22 -7.752 3.459 -2.300 1.00 0.00 O ATOM 73 CB ALA A 22 -9.884 4.157 -4.863 1.00 0.00 C ATOM 0 H ALA A 22 -10.912 5.926 -3.437 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.139 3.181 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.229 3.385 -5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.910 3.959 -5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.573 5.131 -5.241 1.00 0.00 H new ATOM 79 N GLU A 23 -7.817 5.537 -3.164 1.00 0.00 N ATOM 80 CA GLU A 23 -6.445 5.867 -2.782 1.00 0.00 C ATOM 81 C GLU A 23 -6.431 6.795 -1.571 1.00 0.00 C ATOM 82 O GLU A 23 -7.188 7.763 -1.509 1.00 0.00 O ATOM 83 CB GLU A 23 -5.707 6.523 -3.951 1.00 0.00 C ATOM 84 CG GLU A 23 -6.510 7.613 -4.644 1.00 0.00 C ATOM 85 CD GLU A 23 -5.635 8.595 -5.398 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.472 8.248 -5.696 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.111 9.712 -5.691 1.00 0.00 O ATOM 0 H GLU A 23 -8.308 6.286 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.935 4.941 -2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.772 6.948 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.446 5.757 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.215 7.154 -5.337 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.098 8.153 -3.902 1.00 0.00 H new ATOM 94 N CYS A 24 -5.564 6.490 -0.610 1.00 0.00 N ATOM 95 CA CYS A 24 -5.446 7.290 0.605 1.00 0.00 C ATOM 96 C CYS A 24 -4.253 8.238 0.517 1.00 0.00 C ATOM 97 O CYS A 24 -3.430 8.133 -0.392 1.00 0.00 O ATOM 98 CB CYS A 24 -5.296 6.378 1.824 1.00 0.00 C ATOM 99 SG CYS A 24 -6.701 5.247 2.088 1.00 0.00 S ATOM 0 H CYS A 24 -4.931 5.692 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.354 7.884 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.386 5.789 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.170 6.996 2.713 1.00 0.00 H new ATOM 104 N PHE A 25 -4.167 9.163 1.468 1.00 0.00 N ATOM 105 CA PHE A 25 -3.074 10.130 1.500 1.00 0.00 C ATOM 106 C PHE A 25 -1.800 9.490 2.046 1.00 0.00 C ATOM 107 O PHE A 25 -1.857 8.563 2.854 1.00 0.00 O ATOM 108 CB PHE A 25 -3.464 11.340 2.354 1.00 0.00 C ATOM 109 CG PHE A 25 -2.770 12.609 1.947 1.00 0.00 C ATOM 110 CD1 PHE A 25 -3.326 13.442 0.990 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.562 12.969 2.524 1.00 0.00 C ATOM 112 CE1 PHE A 25 -2.690 14.610 0.614 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.921 14.135 2.151 1.00 0.00 C ATOM 114 CZ PHE A 25 -1.486 14.956 1.195 1.00 0.00 C ATOM 0 H PHE A 25 -4.841 9.264 2.227 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.881 10.463 0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.542 11.488 2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.233 11.128 3.398 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.267 13.176 0.532 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.117 12.331 3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.134 15.251 -0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.021 14.404 2.607 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.987 15.868 0.902 1.00 0.00 H new ATOM 124 N ASP A 26 -0.650 9.989 1.599 1.00 0.00 N ATOM 125 CA ASP A 26 0.636 9.461 2.044 1.00 0.00 C ATOM 126 C ASP A 26 1.732 10.519 1.930 1.00 0.00 C ATOM 127 O ASP A 26 1.827 11.222 0.925 1.00 0.00 O ATOM 128 CB ASP A 26 1.011 8.225 1.221 1.00 0.00 C ATOM 129 CG ASP A 26 1.959 7.300 1.960 1.00 0.00 C ATOM 130 OD1 ASP A 26 1.980 7.343 3.208 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.681 6.533 1.289 1.00 0.00 O ATOM 0 H ASP A 26 -0.583 10.756 0.931 1.00 0.00 H new ATOM 0 HA ASP A 26 0.543 9.178 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.105 7.678 0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.473 8.542 0.286 1.00 0.00 H new ATOM 136 N LEU A 27 2.556 10.623 2.969 1.00 0.00 N ATOM 137 CA LEU A 27 3.648 11.595 2.990 1.00 0.00 C ATOM 138 C LEU A 27 4.908 11.009 2.360 1.00 0.00 C ATOM 139 O LEU A 27 5.802 11.743 1.940 1.00 0.00 O ATOM 140 CB LEU A 27 3.941 12.031 4.428 1.00 0.00 C ATOM 141 CG LEU A 27 2.828 12.835 5.105 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.694 14.211 4.468 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.508 12.083 5.033 1.00 0.00 C ATOM 0 H LEU A 27 2.489 10.047 3.808 1.00 0.00 H new ATOM 0 HA LEU A 27 3.341 12.464 2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.141 11.142 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.852 12.629 4.431 1.00 0.00 H new ATOM 0 HG LEU A 27 3.092 12.969 6.154 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.898 14.766 4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.634 14.753 4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.455 14.101 3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.728 12.669 5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.240 11.917 3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.608 11.123 5.539 1.00 0.00 H new ATOM 155 N LEU A 28 4.970 9.684 2.298 1.00 0.00 N ATOM 156 CA LEU A 28 6.119 8.997 1.718 1.00 0.00 C ATOM 157 C LEU A 28 6.423 9.537 0.325 1.00 0.00 C ATOM 158 O LEU A 28 7.557 9.909 0.025 1.00 0.00 O ATOM 159 CB LEU A 28 5.856 7.492 1.648 1.00 0.00 C ATOM 160 CG LEU A 28 5.890 6.759 2.992 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.216 7.586 4.077 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.220 5.399 2.868 1.00 0.00 C ATOM 0 H LEU A 28 4.238 9.063 2.642 1.00 0.00 H new ATOM 0 HA LEU A 28 6.983 9.178 2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.880 7.331 1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.597 7.041 0.988 1.00 0.00 H new ATOM 0 HG LEU A 28 6.932 6.612 3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.253 7.045 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.735 8.538 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.177 7.768 3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.251 4.889 3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.183 5.531 2.561 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.745 4.801 2.123 1.00 0.00 H new ATOM 174 N VAL A 29 5.398 9.578 -0.522 1.00 0.00 N ATOM 175 CA VAL A 29 5.547 10.075 -1.885 1.00 0.00 C ATOM 176 C VAL A 29 5.057 11.515 -1.988 1.00 0.00 C ATOM 177 O VAL A 29 5.344 12.213 -2.962 1.00 0.00 O ATOM 178 CB VAL A 29 4.771 9.198 -2.886 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.526 7.908 -3.165 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.374 8.903 -2.362 1.00 0.00 C ATOM 0 H VAL A 29 4.454 9.272 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 29 6.608 10.036 -2.133 1.00 0.00 H new ATOM 0 HB VAL A 29 4.676 9.745 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.962 7.302 -3.874 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.504 8.142 -3.586 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.654 7.353 -2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.839 8.283 -3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.446 8.376 -1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.834 9.839 -2.218 1.00 0.00 H new ATOM 190 N ARG A 30 4.330 11.957 -0.968 1.00 0.00 N ATOM 191 CA ARG A 30 3.810 13.320 -0.924 1.00 0.00 C ATOM 192 C ARG A 30 2.543 13.474 -1.767 1.00 0.00 C ATOM 193 O ARG A 30 2.334 14.509 -2.399 1.00 0.00 O ATOM 194 CB ARG A 30 4.880 14.308 -1.402 1.00 0.00 C ATOM 195 CG ARG A 30 4.811 15.665 -0.714 1.00 0.00 C ATOM 196 CD ARG A 30 5.517 15.648 0.633 1.00 0.00 C ATOM 197 NE ARG A 30 5.502 16.957 1.278 1.00 0.00 N ATOM 198 CZ ARG A 30 6.099 17.215 2.436 1.00 0.00 C ATOM 199 NH1 ARG A 30 6.756 16.255 3.075 1.00 0.00 N ATOM 200 NH2 ARG A 30 6.040 18.432 2.960 1.00 0.00 N ATOM 0 H ARG A 30 4.086 11.389 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 30 3.548 13.539 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.865 13.874 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.776 14.450 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.266 16.421 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.768 15.950 -0.575 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.036 14.918 1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.549 15.323 0.497 1.00 0.00 H new ATOM 0 HE ARG A 30 5.005 17.717 0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.803 15.317 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.214 16.455 3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.535 19.173 2.473 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.499 18.627 3.850 1.00 0.00 H new ATOM 214 N HIS A 31 1.694 12.451 -1.759 1.00 0.00 N ATOM 215 CA HIS A 31 0.444 12.495 -2.511 1.00 0.00 C ATOM 216 C HIS A 31 -0.410 11.262 -2.235 1.00 0.00 C ATOM 217 O HIS A 31 -0.087 10.451 -1.366 1.00 0.00 O ATOM 218 CB HIS A 31 0.712 12.631 -4.014 1.00 0.00 C ATOM 219 CG HIS A 31 1.625 11.584 -4.571 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.674 11.858 -5.420 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.626 10.239 -4.399 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.264 10.699 -5.734 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.666 9.684 -5.139 1.00 0.00 N ATOM 0 H HIS A 31 1.847 11.585 -1.243 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.108 13.374 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.238 12.589 -4.546 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.143 13.613 -4.208 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.930 9.686 -3.785 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.118 10.606 -6.389 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.915 8.697 -5.207 1.00 0.00 H new ATOM 231 N CYS A 32 -1.510 11.134 -2.972 1.00 0.00 N ATOM 232 CA CYS A 32 -2.423 10.009 -2.800 1.00 0.00 C ATOM 233 C CYS A 32 -1.860 8.732 -3.418 1.00 0.00 C ATOM 234 O CYS A 32 -1.131 8.774 -4.408 1.00 0.00 O ATOM 235 CB CYS A 32 -3.781 10.331 -3.425 1.00 0.00 C ATOM 236 SG CYS A 32 -4.399 12.002 -3.041 1.00 0.00 S ATOM 0 H CYS A 32 -1.791 11.797 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.545 9.842 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.706 10.223 -4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.510 9.598 -3.081 1.00 0.00 H new ATOM 241 N VAL A 33 -2.215 7.597 -2.821 1.00 0.00 N ATOM 242 CA VAL A 33 -1.762 6.295 -3.301 1.00 0.00 C ATOM 243 C VAL A 33 -2.794 5.217 -2.992 1.00 0.00 C ATOM 244 O VAL A 33 -3.620 5.376 -2.095 1.00 0.00 O ATOM 245 CB VAL A 33 -0.418 5.895 -2.663 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.689 6.844 -3.095 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.541 5.860 -1.147 1.00 0.00 C ATOM 0 H VAL A 33 -2.818 7.553 -2.000 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.631 6.381 -4.380 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.156 4.895 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.628 6.542 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.792 6.813 -4.180 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.441 7.859 -2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.417 5.576 -0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.827 6.846 -0.782 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.300 5.133 -0.860 1.00 0.00 H new ATOM 257 N ALA A 34 -2.740 4.118 -3.736 1.00 0.00 N ATOM 258 CA ALA A 34 -3.671 3.015 -3.531 1.00 0.00 C ATOM 259 C ALA A 34 -3.648 2.546 -2.080 1.00 0.00 C ATOM 260 O ALA A 34 -2.699 1.892 -1.647 1.00 0.00 O ATOM 261 CB ALA A 34 -3.339 1.864 -4.468 1.00 0.00 C ATOM 0 H ALA A 34 -2.063 3.967 -4.484 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.677 3.370 -3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.042 1.047 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.411 2.203 -5.501 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.325 1.515 -4.271 1.00 0.00 H new ATOM 267 N CYS A 35 -4.694 2.884 -1.334 1.00 0.00 N ATOM 268 CA CYS A 35 -4.788 2.497 0.070 1.00 0.00 C ATOM 269 C CYS A 35 -4.324 1.057 0.269 1.00 0.00 C ATOM 270 O CYS A 35 -4.822 0.139 -0.382 1.00 0.00 O ATOM 271 CB CYS A 35 -6.226 2.658 0.571 1.00 0.00 C ATOM 272 SG CYS A 35 -6.928 4.317 0.296 1.00 0.00 S ATOM 0 H CYS A 35 -5.488 3.424 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.136 3.153 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.857 1.921 0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.255 2.435 1.638 1.00 0.00 H new ATOM 277 N GLY A 36 -3.366 0.870 1.172 1.00 0.00 N ATOM 278 CA GLY A 36 -2.848 -0.460 1.440 1.00 0.00 C ATOM 279 C GLY A 36 -1.772 -0.870 0.454 1.00 0.00 C ATOM 280 O GLY A 36 -0.866 -1.632 0.793 1.00 0.00 O ATOM 0 H GLY A 36 -2.939 1.615 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.442 -0.492 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.665 -1.180 1.402 1.00 0.00 H new ATOM 284 N LEU A 37 -1.870 -0.362 -0.770 1.00 0.00 N ATOM 285 CA LEU A 37 -0.899 -0.678 -1.810 1.00 0.00 C ATOM 286 C LEU A 37 -0.687 -2.185 -1.919 1.00 0.00 C ATOM 287 O LEU A 37 0.339 -2.643 -2.421 1.00 0.00 O ATOM 288 CB LEU A 37 0.435 0.016 -1.524 1.00 0.00 C ATOM 289 CG LEU A 37 0.374 1.548 -1.465 1.00 0.00 C ATOM 290 CD1 LEU A 37 -0.073 2.019 -0.089 1.00 0.00 C ATOM 291 CD2 LEU A 37 1.725 2.152 -1.821 1.00 0.00 C ATOM 0 H LEU A 37 -2.613 0.271 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.293 -0.314 -2.759 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.822 -0.353 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.150 -0.274 -2.294 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.360 1.886 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.109 3.108 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.064 1.620 0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.633 1.667 0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.661 3.239 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.478 1.801 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.005 1.849 -2.830 1.00 0.00 H new ATOM 303 N LEU A 38 -1.667 -2.950 -1.446 1.00 0.00 N ATOM 304 CA LEU A 38 -1.592 -4.408 -1.488 1.00 0.00 C ATOM 305 C LEU A 38 -2.948 -5.008 -1.851 1.00 0.00 C ATOM 306 O LEU A 38 -3.438 -5.912 -1.174 1.00 0.00 O ATOM 307 CB LEU A 38 -1.115 -4.955 -0.139 1.00 0.00 C ATOM 308 CG LEU A 38 -0.344 -6.275 -0.211 1.00 0.00 C ATOM 309 CD1 LEU A 38 0.358 -6.554 1.109 1.00 0.00 C ATOM 310 CD2 LEU A 38 -1.279 -7.420 -0.570 1.00 0.00 C ATOM 0 H LEU A 38 -2.523 -2.585 -1.029 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.873 -4.692 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.480 -4.207 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.982 -5.093 0.507 1.00 0.00 H new ATOM 0 HG LEU A 38 0.412 -6.190 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.901 -7.496 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.057 -5.747 1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.381 -6.619 1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.713 -8.351 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.057 -7.506 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.737 -7.225 -1.539 1.00 0.00 H new ATOM 322 N ARG A 39 -3.547 -4.497 -2.920 1.00 0.00 N ATOM 323 CA ARG A 39 -4.845 -4.983 -3.372 1.00 0.00 C ATOM 324 C ARG A 39 -4.779 -6.464 -3.724 1.00 0.00 C ATOM 325 O ARG A 39 -3.711 -7.075 -3.685 1.00 0.00 O ATOM 326 CB ARG A 39 -5.319 -4.180 -4.584 1.00 0.00 C ATOM 327 CG ARG A 39 -5.287 -2.675 -4.369 1.00 0.00 C ATOM 328 CD ARG A 39 -6.362 -2.225 -3.393 1.00 0.00 C ATOM 329 NE ARG A 39 -6.027 -2.565 -2.013 1.00 0.00 N ATOM 330 CZ ARG A 39 -6.838 -2.345 -0.983 1.00 0.00 C ATOM 331 NH1 ARG A 39 -8.025 -1.789 -1.179 1.00 0.00 N ATOM 332 NH2 ARG A 39 -6.462 -2.682 0.243 1.00 0.00 N ATOM 0 H ARG A 39 -3.155 -3.747 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.557 -4.853 -2.557 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.694 -4.429 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.336 -4.481 -4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.307 -2.382 -3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.426 -2.168 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.500 -1.147 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.311 -2.689 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.121 -2.995 -1.829 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.317 -1.529 -2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.646 -1.621 -0.388 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.549 -3.111 0.397 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.085 -2.513 1.032 1.00 0.00 H new ATOM 346 N THR A 40 -5.928 -7.037 -4.068 1.00 0.00 N ATOM 347 CA THR A 40 -6.000 -8.448 -4.428 1.00 0.00 C ATOM 348 C THR A 40 -4.843 -8.837 -5.347 1.00 0.00 C ATOM 349 O THR A 40 -4.396 -8.033 -6.164 1.00 0.00 O ATOM 350 CB THR A 40 -7.330 -8.776 -5.132 1.00 0.00 C ATOM 351 OG1 THR A 40 -7.250 -10.058 -5.766 1.00 0.00 O ATOM 352 CG2 THR A 40 -7.669 -7.714 -6.168 1.00 0.00 C ATOM 0 H THR A 40 -6.821 -6.546 -4.105 1.00 0.00 H new ATOM 0 HA THR A 40 -5.935 -9.019 -3.502 1.00 0.00 H new ATOM 0 HB THR A 40 -8.118 -8.794 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.101 -10.258 -6.209 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.612 -7.966 -6.653 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.760 -6.744 -5.679 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.877 -7.670 -6.916 1.00 0.00 H new ATOM 360 N PRO A 41 -4.338 -10.079 -5.230 1.00 0.00 N ATOM 361 CA PRO A 41 -3.236 -10.558 -6.060 1.00 0.00 C ATOM 362 C PRO A 41 -3.318 -10.037 -7.491 1.00 0.00 C ATOM 363 O PRO A 41 -4.328 -10.218 -8.171 1.00 0.00 O ATOM 364 CB PRO A 41 -3.427 -12.073 -6.020 1.00 0.00 C ATOM 365 CG PRO A 41 -3.993 -12.339 -4.665 1.00 0.00 C ATOM 366 CD PRO A 41 -4.803 -11.118 -4.289 1.00 0.00 C ATOM 0 HA PRO A 41 -2.263 -10.222 -5.702 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.103 -12.409 -6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.482 -12.597 -6.166 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.619 -13.231 -4.675 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.198 -12.515 -3.940 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.873 -11.301 -4.393 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.628 -10.826 -3.253 1.00 0.00 H new ATOM 374 N ARG A 42 -2.250 -9.386 -7.942 1.00 0.00 N ATOM 375 CA ARG A 42 -2.200 -8.835 -9.292 1.00 0.00 C ATOM 376 C ARG A 42 -0.764 -8.768 -9.801 1.00 0.00 C ATOM 377 O ARG A 42 -0.027 -7.856 -9.370 1.00 0.00 O ATOM 378 CB ARG A 42 -2.830 -7.439 -9.317 1.00 0.00 C ATOM 379 CG ARG A 42 -3.283 -6.998 -10.702 1.00 0.00 C ATOM 380 CD ARG A 42 -4.714 -7.427 -10.989 1.00 0.00 C ATOM 381 NE ARG A 42 -4.884 -8.873 -10.882 1.00 0.00 N ATOM 382 CZ ARG A 42 -4.660 -9.716 -11.884 1.00 0.00 C ATOM 383 NH1 ARG A 42 -4.262 -9.258 -13.063 1.00 0.00 N ATOM 384 NH2 ARG A 42 -4.836 -11.020 -11.708 1.00 0.00 N ATOM 0 H ARG A 42 -1.406 -9.227 -7.391 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.767 -9.495 -9.949 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.686 -7.424 -8.642 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.109 -6.717 -8.933 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.205 -5.914 -10.782 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.618 -7.422 -11.455 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.388 -6.930 -10.291 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.996 -7.102 -11.991 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.192 -9.257 -9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.127 -8.257 -13.202 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.091 -9.907 -13.831 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.144 -11.376 -10.803 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.664 -11.666 -12.478 1.00 0.00 H new TER 398 ARG A 42