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 180:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= -12.9! C(o=-13!,f=-16!) USER MOD Single : A 40 THR OG1 : rot -62:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -7.839 18.989 -6.403 1.00 0.00 N ATOM 2 CA THR A 17 -8.805 18.085 -5.729 1.00 0.00 C ATOM 3 C THR A 17 -8.078 17.053 -4.870 1.00 0.00 C ATOM 4 O THR A 17 -6.963 16.643 -5.192 1.00 0.00 O ATOM 5 CB THR A 17 -9.686 17.348 -6.760 1.00 0.00 C ATOM 6 OG1 THR A 17 -9.168 16.034 -6.999 1.00 0.00 O ATOM 7 CG2 THR A 17 -9.743 18.119 -8.070 1.00 0.00 C ATOM 0 HA THR A 17 -9.437 18.704 -5.093 1.00 0.00 H new ATOM 0 HB THR A 17 -10.695 17.272 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.734 15.573 -7.653 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.369 17.581 -8.782 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.164 19.109 -7.892 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.737 18.221 -8.477 1.00 0.00 H new ATOM 15 N PRO A 18 -8.699 16.616 -3.759 1.00 0.00 N ATOM 16 CA PRO A 18 -8.098 15.626 -2.858 1.00 0.00 C ATOM 17 C PRO A 18 -8.067 14.231 -3.474 1.00 0.00 C ATOM 18 O PRO A 18 -8.348 14.057 -4.659 1.00 0.00 O ATOM 19 CB PRO A 18 -9.021 15.659 -1.636 1.00 0.00 C ATOM 20 CG PRO A 18 -10.340 16.085 -2.179 1.00 0.00 C ATOM 21 CD PRO A 18 -10.032 17.048 -3.295 1.00 0.00 C ATOM 0 HA PRO A 18 -7.058 15.855 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -9.085 14.681 -1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.657 16.357 -0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -10.907 15.229 -2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.945 16.561 -1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.773 16.990 -4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.021 18.080 -2.944 1.00 0.00 H new ATOM 29 N CYS A 19 -7.721 13.237 -2.660 1.00 0.00 N ATOM 30 CA CYS A 19 -7.653 11.857 -3.126 1.00 0.00 C ATOM 31 C CYS A 19 -9.050 11.300 -3.380 1.00 0.00 C ATOM 32 O CYS A 19 -9.971 12.040 -3.725 1.00 0.00 O ATOM 33 CB CYS A 19 -6.922 10.987 -2.103 1.00 0.00 C ATOM 34 SG CYS A 19 -5.390 11.728 -1.452 1.00 0.00 S ATOM 0 H CYS A 19 -7.484 13.362 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.100 11.843 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.595 10.781 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.682 10.029 -2.563 1.00 0.00 H new ATOM 39 N VAL A 20 -9.198 9.990 -3.208 1.00 0.00 N ATOM 40 CA VAL A 20 -10.482 9.329 -3.419 1.00 0.00 C ATOM 41 C VAL A 20 -10.578 8.050 -2.587 1.00 0.00 C ATOM 42 O VAL A 20 -9.567 7.401 -2.322 1.00 0.00 O ATOM 43 CB VAL A 20 -10.691 8.979 -4.906 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.010 10.228 -5.713 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.464 8.274 -5.464 1.00 0.00 C ATOM 0 H VAL A 20 -8.444 9.365 -2.923 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.259 10.026 -3.105 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.541 8.301 -4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.154 9.958 -6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -11.921 10.687 -5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.185 10.935 -5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.628 8.034 -6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.596 8.927 -5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.287 7.355 -4.905 1.00 0.00 H new ATOM 55 N PRO A 21 -11.796 7.667 -2.162 1.00 0.00 N ATOM 56 CA PRO A 21 -12.004 6.461 -1.362 1.00 0.00 C ATOM 57 C PRO A 21 -11.103 5.309 -1.797 1.00 0.00 C ATOM 58 O PRO A 21 -10.832 4.394 -1.019 1.00 0.00 O ATOM 59 CB PRO A 21 -13.471 6.136 -1.631 1.00 0.00 C ATOM 60 CG PRO A 21 -14.117 7.468 -1.815 1.00 0.00 C ATOM 61 CD PRO A 21 -13.067 8.372 -2.425 1.00 0.00 C ATOM 0 HA PRO A 21 -11.766 6.610 -0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.584 5.513 -2.518 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.916 5.590 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.988 7.391 -2.466 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.465 7.866 -0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.232 8.513 -3.493 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.077 9.361 -1.968 1.00 0.00 H new ATOM 69 N ALA A 22 -10.641 5.362 -3.042 1.00 0.00 N ATOM 70 CA ALA A 22 -9.769 4.322 -3.577 1.00 0.00 C ATOM 71 C ALA A 22 -8.345 4.479 -3.054 1.00 0.00 C ATOM 72 O ALA A 22 -7.788 3.560 -2.453 1.00 0.00 O ATOM 73 CB ALA A 22 -9.783 4.354 -5.097 1.00 0.00 C ATOM 0 H ALA A 22 -10.855 6.113 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.146 3.356 -3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.128 3.573 -5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.799 4.186 -5.455 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.432 5.326 -5.444 1.00 0.00 H new ATOM 79 N GLU A 23 -7.760 5.652 -3.287 1.00 0.00 N ATOM 80 CA GLU A 23 -6.398 5.936 -2.839 1.00 0.00 C ATOM 81 C GLU A 23 -6.405 6.893 -1.651 1.00 0.00 C ATOM 82 O GLU A 23 -7.135 7.884 -1.643 1.00 0.00 O ATOM 83 CB GLU A 23 -5.576 6.532 -3.984 1.00 0.00 C ATOM 84 CG GLU A 23 -6.305 7.619 -4.756 1.00 0.00 C ATOM 85 CD GLU A 23 -5.363 8.502 -5.551 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.202 8.092 -5.763 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.785 9.604 -5.961 1.00 0.00 O ATOM 0 H GLU A 23 -8.208 6.422 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.942 4.997 -2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.651 6.943 -3.580 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.296 5.735 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.024 7.158 -5.434 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.873 8.235 -4.059 1.00 0.00 H new ATOM 94 N CYS A 24 -5.587 6.586 -0.648 1.00 0.00 N ATOM 95 CA CYS A 24 -5.493 7.412 0.551 1.00 0.00 C ATOM 96 C CYS A 24 -4.269 8.322 0.490 1.00 0.00 C ATOM 97 O CYS A 24 -3.515 8.300 -0.482 1.00 0.00 O ATOM 98 CB CYS A 24 -5.421 6.526 1.797 1.00 0.00 C ATOM 99 SG CYS A 24 -6.872 5.448 2.031 1.00 0.00 S ATOM 0 H CYS A 24 -4.978 5.768 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.385 8.036 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.527 5.905 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.309 7.162 2.675 1.00 0.00 H new ATOM 104 N PHE A 25 -4.082 9.123 1.534 1.00 0.00 N ATOM 105 CA PHE A 25 -2.952 10.044 1.603 1.00 0.00 C ATOM 106 C PHE A 25 -1.664 9.305 1.956 1.00 0.00 C ATOM 107 O PHE A 25 -1.700 8.199 2.496 1.00 0.00 O ATOM 108 CB PHE A 25 -3.231 11.133 2.641 1.00 0.00 C ATOM 109 CG PHE A 25 -2.327 12.328 2.526 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.620 13.351 1.639 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.189 12.429 3.310 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.793 14.453 1.535 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.358 13.529 3.210 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.661 14.543 2.322 1.00 0.00 C ATOM 0 H PHE A 25 -4.699 9.153 2.345 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.824 10.503 0.623 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.266 11.461 2.540 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.128 10.706 3.638 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.504 13.286 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.949 11.640 4.007 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.031 15.244 0.839 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.527 13.596 3.825 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.014 15.404 2.243 1.00 0.00 H new ATOM 124 N ASP A 26 -0.527 9.923 1.646 1.00 0.00 N ATOM 125 CA ASP A 26 0.773 9.322 1.931 1.00 0.00 C ATOM 126 C ASP A 26 1.854 10.390 2.069 1.00 0.00 C ATOM 127 O ASP A 26 2.056 11.204 1.167 1.00 0.00 O ATOM 128 CB ASP A 26 1.152 8.333 0.825 1.00 0.00 C ATOM 129 CG ASP A 26 2.188 7.324 1.282 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.319 7.121 2.507 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.866 6.736 0.413 1.00 0.00 O ATOM 0 H ASP A 26 -0.480 10.838 1.198 1.00 0.00 H new ATOM 0 HA ASP A 26 0.698 8.788 2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.258 7.806 0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.538 8.883 -0.034 1.00 0.00 H new ATOM 136 N LEU A 27 2.549 10.379 3.205 1.00 0.00 N ATOM 137 CA LEU A 27 3.614 11.344 3.466 1.00 0.00 C ATOM 138 C LEU A 27 4.952 10.841 2.934 1.00 0.00 C ATOM 139 O LEU A 27 6.001 11.422 3.214 1.00 0.00 O ATOM 140 CB LEU A 27 3.725 11.616 4.969 1.00 0.00 C ATOM 141 CG LEU A 27 2.525 12.339 5.590 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.421 12.028 7.077 1.00 0.00 C ATOM 143 CD2 LEU A 27 2.627 13.841 5.368 1.00 0.00 C ATOM 0 H LEU A 27 2.393 9.711 3.960 1.00 0.00 H new ATOM 0 HA LEU A 27 3.363 12.270 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.864 10.666 5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.621 12.210 5.150 1.00 0.00 H new ATOM 0 HG LEU A 27 1.621 11.979 5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.563 12.551 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.296 10.954 7.216 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.330 12.356 7.582 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.765 14.335 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.541 14.216 5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.649 14.050 4.298 1.00 0.00 H new ATOM 155 N LEU A 28 4.910 9.755 2.168 1.00 0.00 N ATOM 156 CA LEU A 28 6.119 9.170 1.595 1.00 0.00 C ATOM 157 C LEU A 28 6.398 9.750 0.213 1.00 0.00 C ATOM 158 O LEU A 28 7.491 10.246 -0.057 1.00 0.00 O ATOM 159 CB LEU A 28 5.980 7.649 1.504 1.00 0.00 C ATOM 160 CG LEU A 28 6.053 6.909 2.843 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.500 6.709 3.269 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.282 7.669 3.912 1.00 0.00 C ATOM 0 H LEU A 28 4.050 9.261 1.929 1.00 0.00 H new ATOM 0 HA LEU A 28 6.957 9.413 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.028 7.414 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.765 7.266 0.852 1.00 0.00 H new ATOM 0 HG LEU A 28 5.596 5.927 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.529 6.182 4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.024 6.123 2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.985 7.679 3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.344 7.130 4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.712 8.664 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.238 7.759 3.613 1.00 0.00 H new ATOM 174 N VAL A 29 5.394 9.688 -0.657 1.00 0.00 N ATOM 175 CA VAL A 29 5.516 10.211 -2.014 1.00 0.00 C ATOM 176 C VAL A 29 4.874 11.591 -2.120 1.00 0.00 C ATOM 177 O VAL A 29 4.874 12.212 -3.183 1.00 0.00 O ATOM 178 CB VAL A 29 4.867 9.254 -3.039 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.885 8.248 -3.556 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.678 8.536 -2.413 1.00 0.00 C ATOM 0 H VAL A 29 4.484 9.279 -0.445 1.00 0.00 H new ATOM 0 HA VAL A 29 6.579 10.295 -2.241 1.00 0.00 H new ATOM 0 HB VAL A 29 4.512 9.844 -3.884 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.407 7.584 -4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.706 8.777 -4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.272 7.661 -2.723 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.231 7.865 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.014 7.959 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.938 9.269 -2.093 1.00 0.00 H new ATOM 190 N ARG A 30 4.342 12.068 -0.999 1.00 0.00 N ATOM 191 CA ARG A 30 3.708 13.380 -0.941 1.00 0.00 C ATOM 192 C ARG A 30 2.545 13.492 -1.924 1.00 0.00 C ATOM 193 O ARG A 30 2.509 14.397 -2.757 1.00 0.00 O ATOM 194 CB ARG A 30 4.745 14.471 -1.221 1.00 0.00 C ATOM 195 CG ARG A 30 4.268 15.881 -0.901 1.00 0.00 C ATOM 196 CD ARG A 30 3.678 15.979 0.500 1.00 0.00 C ATOM 197 NE ARG A 30 2.254 15.660 0.510 1.00 0.00 N ATOM 198 CZ ARG A 30 1.334 16.392 -0.110 1.00 0.00 C ATOM 199 NH1 ARG A 30 1.690 17.486 -0.771 1.00 0.00 N ATOM 200 NH2 ARG A 30 0.059 16.033 -0.070 1.00 0.00 N ATOM 0 H ARG A 30 4.338 11.562 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 30 3.302 13.512 0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.642 14.262 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.029 14.425 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.103 16.576 -0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.519 16.185 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.208 15.298 1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.828 16.986 0.888 1.00 0.00 H new ATOM 0 HE ARG A 30 1.948 14.831 1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.670 17.766 -0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.983 18.047 -1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.219 15.193 0.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.645 16.597 -0.547 1.00 0.00 H new ATOM 214 N HIS A 31 1.589 12.574 -1.809 1.00 0.00 N ATOM 215 CA HIS A 31 0.411 12.573 -2.674 1.00 0.00 C ATOM 216 C HIS A 31 -0.559 11.469 -2.260 1.00 0.00 C ATOM 217 O HIS A 31 -0.588 11.062 -1.097 1.00 0.00 O ATOM 218 CB HIS A 31 0.816 12.413 -4.149 1.00 0.00 C ATOM 219 CG HIS A 31 0.891 10.993 -4.616 1.00 0.00 C ATOM 220 ND1 HIS A 31 0.729 10.608 -5.929 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.120 9.853 -3.919 1.00 0.00 C ATOM 222 CE1 HIS A 31 0.860 9.277 -5.985 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.099 8.770 -4.791 1.00 0.00 N ATOM 0 H HIS A 31 1.607 11.819 -1.123 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.093 13.533 -2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.100 12.950 -4.771 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.787 12.885 -4.300 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.542 11.227 -6.718 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.292 9.795 -2.854 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.780 8.694 -6.891 1.00 0.00 H new ATOM 231 N CYS A 32 -1.352 10.985 -3.212 1.00 0.00 N ATOM 232 CA CYS A 32 -2.323 9.926 -2.941 1.00 0.00 C ATOM 233 C CYS A 32 -1.859 8.594 -3.527 1.00 0.00 C ATOM 234 O CYS A 32 -1.308 8.547 -4.626 1.00 0.00 O ATOM 235 CB CYS A 32 -3.688 10.300 -3.521 1.00 0.00 C ATOM 236 SG CYS A 32 -4.238 11.987 -3.104 1.00 0.00 S ATOM 0 H CYS A 32 -1.342 11.309 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.409 9.816 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.649 10.200 -4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.431 9.588 -3.161 1.00 0.00 H new ATOM 241 N VAL A 33 -2.092 7.512 -2.786 1.00 0.00 N ATOM 242 CA VAL A 33 -1.705 6.174 -3.228 1.00 0.00 C ATOM 243 C VAL A 33 -2.803 5.160 -2.927 1.00 0.00 C ATOM 244 O VAL A 33 -3.677 5.409 -2.099 1.00 0.00 O ATOM 245 CB VAL A 33 -0.404 5.706 -2.548 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.735 6.665 -2.849 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.611 5.561 -1.047 1.00 0.00 C ATOM 0 H VAL A 33 -2.548 7.537 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.544 6.235 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.136 4.729 -2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.644 6.316 -2.359 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.898 6.710 -3.926 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.482 7.658 -2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.318 5.230 -0.582 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.905 6.522 -0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.394 4.827 -0.857 1.00 0.00 H new ATOM 257 N ALA A 34 -2.749 4.016 -3.599 1.00 0.00 N ATOM 258 CA ALA A 34 -3.739 2.966 -3.397 1.00 0.00 C ATOM 259 C ALA A 34 -3.768 2.518 -1.940 1.00 0.00 C ATOM 260 O ALA A 34 -2.852 1.842 -1.471 1.00 0.00 O ATOM 261 CB ALA A 34 -3.448 1.783 -4.309 1.00 0.00 C ATOM 0 H ALA A 34 -2.031 3.792 -4.288 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.720 3.370 -3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.195 1.006 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.482 2.108 -5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.458 1.386 -4.085 1.00 0.00 H new ATOM 267 N CYS A 35 -4.823 2.898 -1.226 1.00 0.00 N ATOM 268 CA CYS A 35 -4.965 2.535 0.179 1.00 0.00 C ATOM 269 C CYS A 35 -4.591 1.073 0.403 1.00 0.00 C ATOM 270 O CYS A 35 -5.389 0.171 0.146 1.00 0.00 O ATOM 271 CB CYS A 35 -6.398 2.784 0.651 1.00 0.00 C ATOM 272 SG CYS A 35 -7.029 4.451 0.269 1.00 0.00 S ATOM 0 H CYS A 35 -5.591 3.457 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.286 3.159 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.054 2.045 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.447 2.627 1.729 1.00 0.00 H new ATOM 277 N GLY A 36 -3.372 0.847 0.884 1.00 0.00 N ATOM 278 CA GLY A 36 -2.909 -0.508 1.137 1.00 0.00 C ATOM 279 C GLY A 36 -1.456 -0.704 0.749 1.00 0.00 C ATOM 280 O GLY A 36 -0.580 -0.768 1.612 1.00 0.00 O ATOM 0 H GLY A 36 -2.695 1.578 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.034 -0.740 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.529 -1.211 0.580 1.00 0.00 H new ATOM 284 N LEU A 37 -1.200 -0.800 -0.552 1.00 0.00 N ATOM 285 CA LEU A 37 0.156 -0.991 -1.055 1.00 0.00 C ATOM 286 C LEU A 37 0.790 -2.243 -0.455 1.00 0.00 C ATOM 287 O LEU A 37 1.947 -2.558 -0.733 1.00 0.00 O ATOM 288 CB LEU A 37 1.019 0.232 -0.738 1.00 0.00 C ATOM 289 CG LEU A 37 0.576 1.534 -1.406 1.00 0.00 C ATOM 290 CD1 LEU A 37 1.356 2.712 -0.843 1.00 0.00 C ATOM 291 CD2 LEU A 37 0.749 1.446 -2.917 1.00 0.00 C ATOM 0 H LEU A 37 -1.915 -0.749 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 37 0.099 -1.117 -2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.027 0.381 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.045 0.020 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.482 1.690 -1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.028 3.631 -1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.179 2.786 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.420 2.564 -1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.429 2.382 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.798 1.267 -3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.144 0.626 -3.305 1.00 0.00 H new ATOM 303 N LEU A 38 0.024 -2.953 0.368 1.00 0.00 N ATOM 304 CA LEU A 38 0.510 -4.172 1.010 1.00 0.00 C ATOM 305 C LEU A 38 -0.018 -5.409 0.291 1.00 0.00 C ATOM 306 O LEU A 38 0.725 -6.098 -0.408 1.00 0.00 O ATOM 307 CB LEU A 38 0.082 -4.203 2.479 1.00 0.00 C ATOM 308 CG LEU A 38 0.771 -5.268 3.337 1.00 0.00 C ATOM 309 CD1 LEU A 38 2.223 -4.895 3.598 1.00 0.00 C ATOM 310 CD2 LEU A 38 0.023 -5.460 4.649 1.00 0.00 C ATOM 0 H LEU A 38 -0.936 -2.706 0.607 1.00 0.00 H new ATOM 0 HA LEU A 38 1.599 -4.175 0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.276 -3.224 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.995 -4.364 2.524 1.00 0.00 H new ATOM 0 HG LEU A 38 0.756 -6.210 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.692 -5.666 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.753 -4.811 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.265 -3.940 4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.526 -6.220 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.005 -4.519 5.199 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.999 -5.778 4.442 1.00 0.00 H new ATOM 322 N ARG A 39 -1.307 -5.684 0.468 1.00 0.00 N ATOM 323 CA ARG A 39 -1.943 -6.837 -0.162 1.00 0.00 C ATOM 324 C ARG A 39 -3.406 -6.541 -0.474 1.00 0.00 C ATOM 325 O ARG A 39 -3.846 -5.395 -0.393 1.00 0.00 O ATOM 326 CB ARG A 39 -1.841 -8.064 0.748 1.00 0.00 C ATOM 327 CG ARG A 39 -0.431 -8.621 0.871 1.00 0.00 C ATOM 328 CD ARG A 39 0.075 -9.169 -0.457 1.00 0.00 C ATOM 329 NE ARG A 39 -0.985 -9.820 -1.221 1.00 0.00 N ATOM 330 CZ ARG A 39 -1.469 -11.024 -0.931 1.00 0.00 C ATOM 331 NH1 ARG A 39 -0.989 -11.703 0.101 1.00 0.00 N ATOM 332 NH2 ARG A 39 -2.435 -11.548 -1.673 1.00 0.00 N ATOM 0 H ARG A 39 -1.933 -5.122 1.044 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.423 -7.045 -1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.205 -7.800 1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.498 -8.845 0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.241 -7.837 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.416 -9.412 1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.499 -8.356 -1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.879 -9.882 -0.272 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.376 -9.324 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.247 -11.302 0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.362 -12.626 0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.807 -11.027 -2.467 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.806 -12.472 -1.450 1.00 0.00 H new ATOM 346 N THR A 40 -4.154 -7.583 -0.831 1.00 0.00 N ATOM 347 CA THR A 40 -5.571 -7.439 -1.155 1.00 0.00 C ATOM 348 C THR A 40 -5.852 -6.108 -1.848 1.00 0.00 C ATOM 349 O THR A 40 -6.556 -5.255 -1.308 1.00 0.00 O ATOM 350 CB THR A 40 -6.450 -7.544 0.106 1.00 0.00 C ATOM 351 OG1 THR A 40 -7.792 -7.145 -0.199 1.00 0.00 O ATOM 352 CG2 THR A 40 -5.902 -6.676 1.228 1.00 0.00 C ATOM 0 H THR A 40 -3.801 -8.537 -0.903 1.00 0.00 H new ATOM 0 HA THR A 40 -5.820 -8.255 -1.833 1.00 0.00 H new ATOM 0 HB THR A 40 -6.444 -8.582 0.438 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.797 -6.210 -0.493 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.542 -6.769 2.106 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.892 -7.000 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.879 -5.635 0.905 1.00 0.00 H new ATOM 360 N PRO A 41 -5.303 -5.913 -3.058 1.00 0.00 N ATOM 361 CA PRO A 41 -5.497 -4.677 -3.822 1.00 0.00 C ATOM 362 C PRO A 41 -6.920 -4.549 -4.360 1.00 0.00 C ATOM 363 O PRO A 41 -7.245 -5.088 -5.419 1.00 0.00 O ATOM 364 CB PRO A 41 -4.491 -4.809 -4.970 1.00 0.00 C ATOM 365 CG PRO A 41 -4.319 -6.278 -5.149 1.00 0.00 C ATOM 366 CD PRO A 41 -4.448 -6.879 -3.775 1.00 0.00 C ATOM 0 HA PRO A 41 -5.346 -3.787 -3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.864 -4.339 -5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.545 -4.325 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.075 -6.680 -5.824 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.347 -6.507 -5.586 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.903 -7.869 -3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.477 -6.991 -3.293 1.00 0.00 H new ATOM 374 N ARG A 42 -7.760 -3.831 -3.624 1.00 0.00 N ATOM 375 CA ARG A 42 -9.148 -3.629 -4.023 1.00 0.00 C ATOM 376 C ARG A 42 -9.229 -2.988 -5.405 1.00 0.00 C ATOM 377 O ARG A 42 -8.243 -2.340 -5.815 1.00 0.00 O ATOM 378 CB ARG A 42 -9.872 -2.754 -2.998 1.00 0.00 C ATOM 379 CG ARG A 42 -9.884 -3.346 -1.596 1.00 0.00 C ATOM 380 CD ARG A 42 -10.155 -2.284 -0.542 1.00 0.00 C ATOM 381 NE ARG A 42 -11.214 -1.365 -0.951 1.00 0.00 N ATOM 382 CZ ARG A 42 -12.504 -1.573 -0.705 1.00 0.00 C ATOM 383 NH1 ARG A 42 -12.890 -2.663 -0.057 1.00 0.00 N ATOM 384 NH2 ARG A 42 -13.407 -0.689 -1.107 1.00 0.00 N ATOM 0 H ARG A 42 -7.504 -3.378 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.634 -4.604 -4.066 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.395 -1.775 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.899 -2.597 -3.327 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.646 -4.123 -1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -8.925 -3.824 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -10.435 -2.766 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.241 -1.722 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.949 -0.517 -1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.197 -3.344 0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.880 -2.821 0.131 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.112 0.151 -1.605 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.397 -0.849 -0.918 1.00 0.00 H new TER 398 ARG A 42