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 98:sc= 1.1 USER MOD Single : A 31 HIS : no HE2:sc= -7.87! C(o=-7.9!,f=-8.5!) USER MOD Single : A 40 THR OG1 : rot -32:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -7.589 14.820 2.044 1.00 0.00 N ATOM 2 CA THR A 17 -7.036 15.043 0.685 1.00 0.00 C ATOM 3 C THR A 17 -8.098 14.797 -0.386 1.00 0.00 C ATOM 4 O THR A 17 -8.983 13.958 -0.209 1.00 0.00 O ATOM 5 CB THR A 17 -5.830 14.120 0.417 1.00 0.00 C ATOM 6 OG1 THR A 17 -6.139 12.780 0.820 1.00 0.00 O ATOM 7 CG2 THR A 17 -4.599 14.608 1.166 1.00 0.00 C ATOM 0 HA THR A 17 -6.710 16.082 0.638 1.00 0.00 H new ATOM 0 HB THR A 17 -5.617 14.138 -0.652 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.420 12.260 0.038 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.761 13.942 0.962 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.349 15.617 0.837 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.804 14.616 2.237 1.00 0.00 H new ATOM 15 N PRO A 18 -8.027 15.525 -1.513 1.00 0.00 N ATOM 16 CA PRO A 18 -8.992 15.377 -2.609 1.00 0.00 C ATOM 17 C PRO A 18 -8.831 14.053 -3.350 1.00 0.00 C ATOM 18 O PRO A 18 -9.175 13.944 -4.527 1.00 0.00 O ATOM 19 CB PRO A 18 -8.662 16.558 -3.530 1.00 0.00 C ATOM 20 CG PRO A 18 -7.224 16.840 -3.271 1.00 0.00 C ATOM 21 CD PRO A 18 -7.008 16.550 -1.810 1.00 0.00 C ATOM 0 HA PRO A 18 -10.022 15.374 -2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.835 16.306 -4.576 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.284 17.424 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.584 16.214 -3.893 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.980 17.876 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.000 16.183 -1.618 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.144 17.442 -1.198 1.00 0.00 H new ATOM 29 N CYS A 19 -8.307 13.048 -2.655 1.00 0.00 N ATOM 30 CA CYS A 19 -8.105 11.733 -3.251 1.00 0.00 C ATOM 31 C CYS A 19 -9.440 11.046 -3.516 1.00 0.00 C ATOM 32 O CYS A 19 -10.434 11.699 -3.837 1.00 0.00 O ATOM 33 CB CYS A 19 -7.243 10.859 -2.338 1.00 0.00 C ATOM 34 SG CYS A 19 -5.733 11.679 -1.730 1.00 0.00 S ATOM 0 H CYS A 19 -8.015 13.119 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.590 11.870 -4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.842 10.544 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.960 9.956 -2.879 1.00 0.00 H new ATOM 39 N VAL A 20 -9.457 9.723 -3.376 1.00 0.00 N ATOM 40 CA VAL A 20 -10.670 8.945 -3.600 1.00 0.00 C ATOM 41 C VAL A 20 -10.646 7.653 -2.782 1.00 0.00 C ATOM 42 O VAL A 20 -9.580 7.091 -2.534 1.00 0.00 O ATOM 43 CB VAL A 20 -10.843 8.594 -5.091 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.291 9.814 -5.880 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.550 8.029 -5.657 1.00 0.00 C ATOM 0 H VAL A 20 -8.644 9.168 -3.108 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.511 9.561 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.617 7.831 -5.179 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.407 9.546 -6.930 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.244 10.171 -5.489 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.543 10.602 -5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.689 7.786 -6.710 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.755 8.768 -5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.277 7.127 -5.110 1.00 0.00 H new ATOM 55 N PRO A 21 -11.822 7.159 -2.353 1.00 0.00 N ATOM 56 CA PRO A 21 -11.919 5.931 -1.568 1.00 0.00 C ATOM 57 C PRO A 21 -10.924 4.867 -2.024 1.00 0.00 C ATOM 58 O PRO A 21 -10.564 3.973 -1.259 1.00 0.00 O ATOM 59 CB PRO A 21 -13.353 5.482 -1.830 1.00 0.00 C ATOM 60 CG PRO A 21 -14.114 6.755 -1.997 1.00 0.00 C ATOM 61 CD PRO A 21 -13.152 7.755 -2.601 1.00 0.00 C ATOM 0 HA PRO A 21 -11.687 6.088 -0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.418 4.860 -2.723 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.743 4.892 -1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.978 6.608 -2.645 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.491 7.110 -1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.336 7.894 -3.666 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.246 8.734 -2.131 1.00 0.00 H new ATOM 69 N ALA A 22 -10.484 4.972 -3.273 1.00 0.00 N ATOM 70 CA ALA A 22 -9.531 4.019 -3.830 1.00 0.00 C ATOM 71 C ALA A 22 -8.128 4.271 -3.289 1.00 0.00 C ATOM 72 O ALA A 22 -7.511 3.385 -2.697 1.00 0.00 O ATOM 73 CB ALA A 22 -9.536 4.093 -5.348 1.00 0.00 C ATOM 0 H ALA A 22 -10.772 5.707 -3.919 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.835 3.017 -3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.820 3.376 -5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.533 3.857 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.259 5.099 -5.664 1.00 0.00 H new ATOM 79 N GLU A 23 -7.628 5.487 -3.496 1.00 0.00 N ATOM 80 CA GLU A 23 -6.296 5.862 -3.030 1.00 0.00 C ATOM 81 C GLU A 23 -6.383 6.858 -1.879 1.00 0.00 C ATOM 82 O GLU A 23 -7.223 7.758 -1.884 1.00 0.00 O ATOM 83 CB GLU A 23 -5.480 6.462 -4.178 1.00 0.00 C ATOM 84 CG GLU A 23 -6.240 7.496 -4.991 1.00 0.00 C ATOM 85 CD GLU A 23 -5.323 8.371 -5.824 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.196 7.929 -6.129 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.733 9.499 -6.172 1.00 0.00 O ATOM 0 H GLU A 23 -8.127 6.231 -3.985 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.798 4.961 -2.671 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.580 6.923 -3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.155 5.659 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.947 6.989 -5.647 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.824 8.124 -4.318 1.00 0.00 H new ATOM 94 N CYS A 24 -5.506 6.689 -0.891 1.00 0.00 N ATOM 95 CA CYS A 24 -5.473 7.568 0.274 1.00 0.00 C ATOM 96 C CYS A 24 -4.183 8.381 0.304 1.00 0.00 C ATOM 97 O CYS A 24 -3.280 8.160 -0.503 1.00 0.00 O ATOM 98 CB CYS A 24 -5.599 6.747 1.559 1.00 0.00 C ATOM 99 SG CYS A 24 -7.103 5.720 1.641 1.00 0.00 S ATOM 0 H CYS A 24 -4.806 5.947 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.315 8.256 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.726 6.102 1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.587 7.424 2.413 1.00 0.00 H new ATOM 104 N PHE A 25 -4.102 9.322 1.237 1.00 0.00 N ATOM 105 CA PHE A 25 -2.921 10.168 1.371 1.00 0.00 C ATOM 106 C PHE A 25 -1.722 9.357 1.854 1.00 0.00 C ATOM 107 O PHE A 25 -1.880 8.339 2.530 1.00 0.00 O ATOM 108 CB PHE A 25 -3.203 11.317 2.341 1.00 0.00 C ATOM 109 CG PHE A 25 -2.009 12.194 2.606 1.00 0.00 C ATOM 110 CD1 PHE A 25 -1.346 12.815 1.558 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.550 12.398 3.899 1.00 0.00 C ATOM 112 CE1 PHE A 25 -0.249 13.623 1.795 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.454 13.205 4.140 1.00 0.00 C ATOM 114 CZ PHE A 25 0.197 13.818 3.087 1.00 0.00 C ATOM 0 H PHE A 25 -4.840 9.519 1.913 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.683 10.580 0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.010 11.930 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.556 10.904 3.286 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.690 12.666 0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.054 11.921 4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.258 14.101 0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.107 13.356 5.151 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.053 14.449 3.274 1.00 0.00 H new ATOM 124 N ASP A 26 -0.524 9.813 1.502 1.00 0.00 N ATOM 125 CA ASP A 26 0.703 9.127 1.898 1.00 0.00 C ATOM 126 C ASP A 26 1.882 10.096 1.934 1.00 0.00 C ATOM 127 O ASP A 26 2.015 10.960 1.067 1.00 0.00 O ATOM 128 CB ASP A 26 1.004 7.978 0.933 1.00 0.00 C ATOM 129 CG ASP A 26 2.180 7.135 1.386 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.421 7.062 2.609 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.859 6.550 0.517 1.00 0.00 O ATOM 0 H ASP A 26 -0.376 10.654 0.944 1.00 0.00 H new ATOM 0 HA ASP A 26 0.556 8.723 2.900 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.121 7.345 0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.211 8.384 -0.057 1.00 0.00 H new ATOM 136 N LEU A 27 2.734 9.945 2.943 1.00 0.00 N ATOM 137 CA LEU A 27 3.903 10.805 3.096 1.00 0.00 C ATOM 138 C LEU A 27 5.071 10.288 2.261 1.00 0.00 C ATOM 139 O LEU A 27 5.844 11.068 1.706 1.00 0.00 O ATOM 140 CB LEU A 27 4.313 10.888 4.568 1.00 0.00 C ATOM 141 CG LEU A 27 3.340 11.648 5.474 1.00 0.00 C ATOM 142 CD1 LEU A 27 3.501 13.151 5.297 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.908 11.226 5.188 1.00 0.00 C ATOM 0 H LEU A 27 2.637 9.234 3.668 1.00 0.00 H new ATOM 0 HA LEU A 27 3.638 11.802 2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.428 9.875 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.291 11.366 4.630 1.00 0.00 H new ATOM 0 HG LEU A 27 3.572 11.401 6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.800 13.671 5.950 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.520 13.441 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.298 13.419 4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.230 11.776 5.840 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.666 11.442 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.800 10.157 5.371 1.00 0.00 H new ATOM 155 N LEU A 28 5.192 8.967 2.178 1.00 0.00 N ATOM 156 CA LEU A 28 6.266 8.346 1.411 1.00 0.00 C ATOM 157 C LEU A 28 6.338 8.931 0.005 1.00 0.00 C ATOM 158 O LEU A 28 7.321 8.737 -0.711 1.00 0.00 O ATOM 159 CB LEU A 28 6.059 6.833 1.336 1.00 0.00 C ATOM 160 CG LEU A 28 5.705 6.161 2.663 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.820 4.649 2.544 1.00 0.00 C ATOM 162 CD2 LEU A 28 6.603 6.679 3.777 1.00 0.00 C ATOM 0 H LEU A 28 4.561 8.307 2.632 1.00 0.00 H new ATOM 0 HA LEU A 28 7.208 8.552 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.265 6.625 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.969 6.376 0.946 1.00 0.00 H new ATOM 0 HG LEU A 28 4.672 6.408 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.564 4.188 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.136 4.292 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.842 4.382 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.338 6.191 4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.644 6.462 3.536 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.472 7.756 3.879 1.00 0.00 H new ATOM 174 N VAL A 29 5.288 9.648 -0.385 1.00 0.00 N ATOM 175 CA VAL A 29 5.223 10.264 -1.708 1.00 0.00 C ATOM 176 C VAL A 29 4.678 11.689 -1.628 1.00 0.00 C ATOM 177 O VAL A 29 5.035 12.544 -2.437 1.00 0.00 O ATOM 178 CB VAL A 29 4.340 9.438 -2.663 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.109 8.242 -3.204 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.071 8.989 -1.957 1.00 0.00 C ATOM 0 H VAL A 29 4.468 9.817 0.198 1.00 0.00 H new ATOM 0 HA VAL A 29 6.241 10.293 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 29 4.058 10.069 -3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.468 7.671 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.987 8.590 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.423 7.607 -2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.458 8.407 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.332 8.375 -1.095 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.511 9.863 -1.624 1.00 0.00 H new ATOM 190 N ARG A 30 3.814 11.937 -0.647 1.00 0.00 N ATOM 191 CA ARG A 30 3.224 13.258 -0.458 1.00 0.00 C ATOM 192 C ARG A 30 2.059 13.490 -1.418 1.00 0.00 C ATOM 193 O ARG A 30 1.960 14.546 -2.044 1.00 0.00 O ATOM 194 CB ARG A 30 4.287 14.347 -0.648 1.00 0.00 C ATOM 195 CG ARG A 30 4.042 15.596 0.188 1.00 0.00 C ATOM 196 CD ARG A 30 4.166 15.314 1.680 1.00 0.00 C ATOM 197 NE ARG A 30 4.633 16.485 2.419 1.00 0.00 N ATOM 198 CZ ARG A 30 5.916 16.750 2.643 1.00 0.00 C ATOM 199 NH1 ARG A 30 6.854 15.932 2.187 1.00 0.00 N ATOM 200 NH2 ARG A 30 6.262 17.834 3.323 1.00 0.00 N ATOM 0 H ARG A 30 3.507 11.239 0.030 1.00 0.00 H new ATOM 0 HA ARG A 30 2.838 13.308 0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.264 13.936 -0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.323 14.627 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.756 16.369 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.047 15.987 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.199 15.000 2.072 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.858 14.486 1.837 1.00 0.00 H new ATOM 0 HE ARG A 30 3.936 17.135 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.592 15.097 1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.838 16.137 2.360 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.543 18.466 3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.247 18.036 3.494 1.00 0.00 H new ATOM 214 N HIS A 31 1.172 12.505 -1.520 1.00 0.00 N ATOM 215 CA HIS A 31 0.008 12.610 -2.394 1.00 0.00 C ATOM 216 C HIS A 31 -0.935 11.427 -2.194 1.00 0.00 C ATOM 217 O HIS A 31 -0.926 10.786 -1.144 1.00 0.00 O ATOM 218 CB HIS A 31 0.437 12.710 -3.862 1.00 0.00 C ATOM 219 CG HIS A 31 1.212 11.528 -4.365 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.076 11.584 -5.437 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.237 10.238 -3.935 1.00 0.00 C ATOM 222 CE1 HIS A 31 2.585 10.359 -5.622 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.108 9.506 -4.737 1.00 0.00 N ATOM 0 H HIS A 31 1.237 11.625 -1.008 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.528 13.521 -2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.452 12.835 -4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.043 13.607 -3.990 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.290 12.413 -5.992 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.671 9.844 -3.104 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.294 10.103 -6.396 1.00 0.00 H new ATOM 231 N CYS A 32 -1.750 11.143 -3.208 1.00 0.00 N ATOM 232 CA CYS A 32 -2.699 10.036 -3.140 1.00 0.00 C ATOM 233 C CYS A 32 -2.109 8.767 -3.750 1.00 0.00 C ATOM 234 O CYS A 32 -1.486 8.807 -4.812 1.00 0.00 O ATOM 235 CB CYS A 32 -3.994 10.404 -3.866 1.00 0.00 C ATOM 236 SG CYS A 32 -4.661 12.039 -3.416 1.00 0.00 S ATOM 0 H CYS A 32 -1.772 11.664 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.916 9.845 -2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.815 10.380 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.746 9.645 -3.651 1.00 0.00 H new ATOM 241 N VAL A 33 -2.312 7.640 -3.072 1.00 0.00 N ATOM 242 CA VAL A 33 -1.806 6.354 -3.544 1.00 0.00 C ATOM 243 C VAL A 33 -2.712 5.213 -3.085 1.00 0.00 C ATOM 244 O VAL A 33 -3.572 5.400 -2.226 1.00 0.00 O ATOM 245 CB VAL A 33 -0.367 6.095 -3.045 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.651 6.671 -4.018 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.173 6.679 -1.654 1.00 0.00 C ATOM 0 H VAL A 33 -2.825 7.592 -2.192 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.797 6.393 -4.633 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.211 5.018 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.658 6.478 -3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.527 6.202 -4.994 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.498 7.746 -4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.846 6.487 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.350 7.754 -1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.876 6.214 -0.963 1.00 0.00 H new ATOM 257 N ALA A 34 -2.514 4.034 -3.665 1.00 0.00 N ATOM 258 CA ALA A 34 -3.315 2.865 -3.318 1.00 0.00 C ATOM 259 C ALA A 34 -3.400 2.679 -1.808 1.00 0.00 C ATOM 260 O ALA A 34 -2.448 2.227 -1.174 1.00 0.00 O ATOM 261 CB ALA A 34 -2.737 1.619 -3.973 1.00 0.00 C ATOM 0 H ALA A 34 -1.805 3.862 -4.378 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.326 3.027 -3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.343 0.753 -3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.738 1.743 -5.056 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.715 1.467 -3.626 1.00 0.00 H new ATOM 267 N CYS A 35 -4.546 3.029 -1.234 1.00 0.00 N ATOM 268 CA CYS A 35 -4.749 2.897 0.205 1.00 0.00 C ATOM 269 C CYS A 35 -4.216 1.560 0.707 1.00 0.00 C ATOM 270 O CYS A 35 -4.876 0.529 0.577 1.00 0.00 O ATOM 271 CB CYS A 35 -6.234 3.026 0.548 1.00 0.00 C ATOM 272 SG CYS A 35 -7.002 4.574 -0.031 1.00 0.00 S ATOM 0 H CYS A 35 -5.347 3.405 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.199 3.698 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.770 2.183 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.353 2.957 1.629 1.00 0.00 H new ATOM 277 N GLY A 36 -3.015 1.585 1.283 1.00 0.00 N ATOM 278 CA GLY A 36 -2.407 0.369 1.802 1.00 0.00 C ATOM 279 C GLY A 36 -0.987 0.171 1.308 1.00 0.00 C ATOM 280 O GLY A 36 -0.080 -0.088 2.098 1.00 0.00 O ATOM 0 H GLY A 36 -2.451 2.427 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.407 0.403 2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.012 -0.489 1.510 1.00 0.00 H new ATOM 284 N LEU A 37 -0.793 0.288 -0.003 1.00 0.00 N ATOM 285 CA LEU A 37 0.527 0.116 -0.602 1.00 0.00 C ATOM 286 C LEU A 37 1.091 -1.267 -0.287 1.00 0.00 C ATOM 287 O LEU A 37 2.198 -1.606 -0.707 1.00 0.00 O ATOM 288 CB LEU A 37 1.488 1.204 -0.104 1.00 0.00 C ATOM 289 CG LEU A 37 1.527 2.483 -0.948 1.00 0.00 C ATOM 290 CD1 LEU A 37 2.006 2.184 -2.365 1.00 0.00 C ATOM 291 CD2 LEU A 37 0.158 3.158 -0.964 1.00 0.00 C ATOM 0 H LEU A 37 -1.534 0.501 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 37 0.422 0.207 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.211 1.470 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.494 0.786 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 37 2.239 3.171 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.025 3.107 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.008 1.758 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.327 1.474 -2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.206 4.064 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.579 2.477 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.132 3.416 0.054 1.00 0.00 H new ATOM 303 N LEU A 38 0.324 -2.064 0.454 1.00 0.00 N ATOM 304 CA LEU A 38 0.744 -3.414 0.827 1.00 0.00 C ATOM 305 C LEU A 38 -0.183 -4.459 0.213 1.00 0.00 C ATOM 306 O LEU A 38 -0.214 -5.609 0.650 1.00 0.00 O ATOM 307 CB LEU A 38 0.764 -3.560 2.354 1.00 0.00 C ATOM 308 CG LEU A 38 2.047 -3.077 3.038 1.00 0.00 C ATOM 309 CD1 LEU A 38 2.068 -1.558 3.124 1.00 0.00 C ATOM 310 CD2 LEU A 38 2.177 -3.690 4.425 1.00 0.00 C ATOM 0 H LEU A 38 -0.594 -1.798 0.809 1.00 0.00 H new ATOM 0 HA LEU A 38 1.750 -3.577 0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.079 -3.007 2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.610 -4.610 2.605 1.00 0.00 H new ATOM 0 HG LEU A 38 2.897 -3.400 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.987 -1.234 3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.023 -1.136 2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.209 -1.214 3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.094 -3.335 4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.321 -3.398 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.209 -4.776 4.341 1.00 0.00 H new ATOM 322 N ARG A 39 -0.936 -4.052 -0.803 1.00 0.00 N ATOM 323 CA ARG A 39 -1.861 -4.954 -1.478 1.00 0.00 C ATOM 324 C ARG A 39 -1.107 -6.069 -2.196 1.00 0.00 C ATOM 325 O ARG A 39 -1.702 -6.875 -2.910 1.00 0.00 O ATOM 326 CB ARG A 39 -2.728 -4.180 -2.475 1.00 0.00 C ATOM 327 CG ARG A 39 -4.033 -4.880 -2.823 1.00 0.00 C ATOM 328 CD ARG A 39 -5.114 -4.598 -1.790 1.00 0.00 C ATOM 329 NE ARG A 39 -5.405 -3.171 -1.680 1.00 0.00 N ATOM 330 CZ ARG A 39 -6.343 -2.553 -2.390 1.00 0.00 C ATOM 331 NH1 ARG A 39 -7.077 -3.236 -3.259 1.00 0.00 N ATOM 332 NH2 ARG A 39 -6.549 -1.252 -2.234 1.00 0.00 N ATOM 0 H ARG A 39 -0.924 -3.103 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.506 -5.405 -0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.952 -3.197 -2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.158 -4.018 -3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.373 -4.550 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.864 -5.955 -2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.024 -5.134 -2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.797 -4.979 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.857 -2.618 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.922 -4.236 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.797 -2.761 -3.803 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.987 -0.723 -1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.270 -0.781 -2.781 1.00 0.00 H new ATOM 346 N THR A 40 0.207 -6.108 -1.999 1.00 0.00 N ATOM 347 CA THR A 40 1.046 -7.123 -2.626 1.00 0.00 C ATOM 348 C THR A 40 2.382 -7.252 -1.903 1.00 0.00 C ATOM 349 O THR A 40 3.404 -6.752 -2.372 1.00 0.00 O ATOM 350 CB THR A 40 1.308 -6.797 -4.108 1.00 0.00 C ATOM 351 OG1 THR A 40 0.091 -6.387 -4.744 1.00 0.00 O ATOM 352 CG2 THR A 40 1.881 -8.004 -4.834 1.00 0.00 C ATOM 0 H THR A 40 0.714 -5.448 -1.410 1.00 0.00 H new ATOM 0 HA THR A 40 0.505 -8.067 -2.559 1.00 0.00 H new ATOM 0 HB THR A 40 2.033 -5.985 -4.154 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.666 -6.857 -4.336 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.058 -7.750 -5.879 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.822 -8.296 -4.367 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.175 -8.832 -4.777 1.00 0.00 H new ATOM 360 N PRO A 41 2.389 -7.929 -0.744 1.00 0.00 N ATOM 361 CA PRO A 41 3.604 -8.126 0.051 1.00 0.00 C ATOM 362 C PRO A 41 4.788 -8.582 -0.799 1.00 0.00 C ATOM 363 O PRO A 41 5.087 -9.772 -0.883 1.00 0.00 O ATOM 364 CB PRO A 41 3.192 -9.215 1.046 1.00 0.00 C ATOM 365 CG PRO A 41 1.727 -9.013 1.223 1.00 0.00 C ATOM 366 CD PRO A 41 1.210 -8.556 -0.117 1.00 0.00 C ATOM 0 HA PRO A 41 3.944 -7.205 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.413 -10.210 0.661 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.725 -9.113 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.240 -9.937 1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.525 -8.270 1.994 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.837 -9.391 -0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.388 -7.848 -0.010 1.00 0.00 H new ATOM 374 N ARG A 42 5.459 -7.621 -1.427 1.00 0.00 N ATOM 375 CA ARG A 42 6.611 -7.918 -2.272 1.00 0.00 C ATOM 376 C ARG A 42 6.349 -9.144 -3.143 1.00 0.00 C ATOM 377 O ARG A 42 5.925 -8.963 -4.303 1.00 0.00 O ATOM 378 CB ARG A 42 7.856 -8.143 -1.410 1.00 0.00 C ATOM 379 CG ARG A 42 9.164 -7.922 -2.158 1.00 0.00 C ATOM 380 CD ARG A 42 9.548 -6.450 -2.195 1.00 0.00 C ATOM 381 NE ARG A 42 10.825 -6.234 -2.868 1.00 0.00 N ATOM 382 CZ ARG A 42 11.178 -5.079 -3.422 1.00 0.00 C ATOM 383 NH1 ARG A 42 10.354 -4.042 -3.383 1.00 0.00 N ATOM 384 NH2 ARG A 42 12.358 -4.960 -4.017 1.00 0.00 N ATOM 0 H ARG A 42 5.225 -6.630 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 42 6.780 -7.063 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.820 -7.471 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.838 -9.160 -1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.959 -8.494 -1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.069 -8.299 -3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.769 -5.885 -2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.605 -6.065 -1.177 1.00 0.00 H new ATOM 0 HE ARG A 42 11.482 -7.012 -2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.446 -4.129 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.628 -3.157 -3.809 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.995 -5.756 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.628 -4.073 -4.442 1.00 0.00 H new TER 398 ARG A 42